18
4-nitroanisole, Rea
 C           -1.297377   -1.724007    0.000388
 C           -1.230497   -0.336433    0.000365
 C            0.007128    0.288106    0.000082
 C            1.192577   -0.445170   -0.000178
 C            1.127602   -1.824040   -0.000160
 C           -0.115805   -2.473986    0.000091
 H           -2.268102   -2.204300    0.000681
 H           -2.132256    0.263319    0.000593
 H            2.143012    0.073884   -0.000376
 H            2.028147   -2.428036   -0.000354
 N            0.069974    1.746878    0.000093
 O            1.175709    2.268734   -0.000147
 O           -0.985946    2.363878    0.000372
 O           -0.067122   -3.820580    0.000074
 C           -1.284626   -4.539257   -0.000318
 H           -1.008630   -5.593669   -0.000336
 H           -1.877358   -4.318930    0.895679
 H           -1.876967   -4.318844   -0.896549

92
Pd0(BrettPhos), 1
  C            0.746469   -2.081992   -0.418058
  C            1.044098   -1.419132   -1.651155
  C            2.324662   -0.863389   -1.833046
  C            3.333870   -0.979655   -0.886332
  C            3.034162   -1.650527    0.302335
  C            1.779496   -2.190427    0.561739
  C           -0.467183   -2.984719   -0.314821
  C           -0.251111   -4.318037   -0.730012
  C           -1.278082   -5.247125   -0.692706
  C           -2.544872   -4.865062   -0.258707
  C           -2.777049   -3.557036    0.140353
  C           -1.743592   -2.594136    0.132953
  H            2.542125   -0.361747   -2.773534
  H            3.808658   -1.753565    1.059147
  H           -1.120198   -6.272694   -1.004855
  H           -3.336444   -5.604666   -0.248056
  O           -4.003849   -3.122551    0.539690
  C           -5.079344   -4.028137    0.545597
  H           -5.946045   -3.458832    0.885399
  H           -5.277313   -4.425924   -0.458161
  H           -4.902422   -4.861789    1.237789
  P           -2.022530   -0.803090    0.609421
  C           -2.574025   -0.771261    2.407896
  C           -4.038867   -1.052418    2.771969
  C           -1.636918   -1.633655    3.262354
  C           -4.277753   -0.807181    4.267082
  H           -4.716429   -0.423009    2.184006
  C           -1.882570   -1.422156    4.759273
  H           -1.794581   -2.692703    3.010912
  C           -3.347991   -1.667810    5.126398
  H           -4.103657    0.254299    4.495400
  H           -1.611821   -0.389714    5.022738
  H           -3.514562   -1.466930    6.191324
  C           -3.552248   -0.301813   -0.327399
  C           -3.806929    1.197371   -0.103036
  C           -3.425640   -0.604526   -1.824823
  C           -5.046919    1.669688   -0.869383
  H           -3.925745    1.413157    0.966312
  C           -4.662256   -0.131932   -2.595420
  H           -2.535948   -0.096306   -2.219010
  C           -4.928220    1.357840   -2.363356
  H           -5.936932    1.167285   -0.463341
  H           -5.537103   -0.711267   -2.266104
  H           -5.836616    1.670569   -2.891862
  C            4.707976   -0.386101   -1.129800
  H            4.685421    0.094632   -2.116911
  C            5.043262    0.696955   -0.095164
  H            6.008617    1.165758   -0.318820
  H            4.274557    1.476621   -0.082661
  H            5.104526    0.270269    0.912836
  C            5.794824   -1.468859   -1.166199
  H            5.873981   -1.978810   -0.198837
  H            5.569714   -2.224623   -1.925686
  H            6.773411   -1.029964   -1.392882
  H           -4.402862   -0.869659    0.061684
  H           -2.925011    1.760615   -0.439644
  H           -5.193777    2.745207   -0.715078
  H           -4.097221    1.940286   -2.786118
  H           -4.532886   -0.333075   -3.665630
  H           -3.275406   -1.678955   -1.982348
  H           -4.279802   -2.091722    2.531828
  H           -5.326157   -1.014567    4.514030
  H           -3.586780   -2.728503    4.961422
  H           -1.225744   -2.079442    5.341734
  H           -0.597201   -1.398553    3.018922
  H           -2.369936    0.278941    2.666157
 Pd            0.000000    0.000000    0.000000
  C            0.094384   -1.487514   -2.842539
  C            0.580851   -2.536643   -3.853263
  C           -0.110593   -0.130727   -3.524651
  H           -0.880207   -1.814190   -2.468306
  H            0.724404   -3.506376   -3.368814
  H           -0.144611   -2.653115   -4.667129
  H            1.539495   -2.235682   -4.292761
  H           -0.422140    0.627946   -2.797369
  H            0.805023    0.223655   -4.011873
  H           -0.884654   -0.208603   -4.297062
  C            1.546473   -2.911200    1.880513
  C            1.955897   -2.048291    3.082716
  C            2.270934   -4.264162    1.918656
  H            0.473842   -3.109015    1.969320
  H            1.535052   -1.040222    3.005380
  H            1.603818   -2.502275    4.016483
  H            3.045144   -1.948759    3.154743
  H            1.944940   -4.905417    1.095710
  H            3.354619   -4.124580    1.825179
  H            2.076173   -4.780218    2.866230
  O            1.008000   -4.607555   -1.165988
  C            1.274052   -5.913035   -1.616019
  H            0.645191   -6.179554   -2.476360
  H            2.321089   -5.915073   -1.920907
  H            1.129248   -6.654140   -0.818171

110
Most stable adduct of 1 and Rea, AD1a#1
   C            0.785774   -2.202362   -0.476160 
   C            1.106270   -1.618071   -1.729727 
   C            2.414642   -1.183747   -1.970314 
   C            3.427982   -1.328530   -1.031516 
   C            3.089970   -1.860371    0.210595 
   C            1.801143   -2.290978    0.514866 
   C           -0.437408   -3.082106   -0.347738 
   C           -0.240003   -4.425137   -0.741863 
   C           -1.272122   -5.345366   -0.649316 
   C           -2.524677   -4.948099   -0.185179 
   C           -2.741739   -3.627635    0.179451 
   C           -1.700574   -2.677119    0.107602 
   H            2.647648   -0.767748   -2.947055 
   H            3.869490   -1.965478    0.962203 
   H           -1.128024   -6.379648   -0.938704 
   H           -3.317379   -5.684652   -0.129513 
   O           -3.947680   -3.165001    0.601484 
   C           -5.019155   -4.067717    0.725575 
   H           -5.860429   -3.480909    1.096873 
   H           -5.285820   -4.513148   -0.241634 
   H           -4.791412   -4.866522    1.443211 
   P           -1.942384   -0.875189    0.439271 
   C           -2.417033   -0.608398    2.222078 
   C           -3.783821   -1.060349    2.749788 
   C           -1.298149   -1.090950    3.153844 
   C           -3.998796   -0.513874    4.167458 
   H           -4.589850   -0.716612    2.091629 
   C           -1.509737   -0.581196    4.581082 
   H           -1.278278   -2.190966    3.151127 
   C           -2.888729   -0.974759    5.117020 
   H           -4.011195    0.584378    4.133055 
   H           -1.422473    0.513367    4.579446 
   H           -3.043017   -0.548192    6.115013 
   C           -3.474767   -0.411794   -0.506343 
   C           -3.730400    1.095979   -0.358070 
   C           -3.366018   -0.796893   -1.986653 
   C           -4.973300    1.525220   -1.143746 
   H           -3.846859    1.371105    0.694985 
   C           -4.612854   -0.370124   -2.767105 
   H           -2.487604   -0.302118   -2.420286 
   C           -4.871012    1.131241   -2.619017 
   H           -5.861350    1.048341   -0.703858 
   H           -5.483479   -0.927086   -2.391694 
   H           -5.783465    1.416641   -3.155914 
   C            4.867706   -0.986202   -1.364481 
   H            5.433079   -1.013025   -0.423235 
   C            5.463062   -2.057290   -2.291284 
   H            6.522932   -1.858957   -2.488675 
   H            5.373660   -3.054095   -1.846733 
   H            4.935651   -2.070503   -3.252462 
   C            5.031467    0.413228   -1.968242 
   H            4.530550    0.489107   -2.940282 
   H            4.610088    1.172397   -1.304195 
   H            6.092583    0.635107   -2.130799 
   H           -4.318861   -0.958742   -0.074513 
   H           -2.852798    1.648529   -0.719971 
   H           -5.114445    2.607308   -1.043875 
   H           -4.041825    1.684564   -3.082968 
   H           -4.497448   -0.635942   -3.824786 
   H           -3.212198   -1.877589   -2.091701 
   H           -3.829140   -2.154750    2.764520 
   H           -4.977686   -0.833440    4.545472 
   H           -2.939197   -2.068341    5.225701 
   H           -0.718647   -0.967979    5.235563 
   H           -0.330079   -0.747029    2.774408 
   H           -2.410455    0.489782    2.259491 
  Pd            0.138610    0.110994    0.073296 
   C            0.110764   -1.607003   -2.880217 
   C            0.490814   -2.661011   -3.930307 
   C           -0.036313   -0.221513   -3.518593 
   H           -0.865725   -1.885682   -2.476570 
   H            0.590914   -3.648771   -3.471362 
   H           -0.272753   -2.713106   -4.714770 
   H            1.447903   -2.413706   -4.405000 
   H           -0.307435    0.526371   -2.764608 
   H            0.892585    0.105264   -4.000012 
   H           -0.817663   -0.239798   -4.287199 
   C            1.536863   -2.937567    1.866430 
   C            2.089106   -2.106646    3.031701 
   C            2.100092   -4.365382    1.923284 
   H            0.453216   -3.003423    1.996571 
   H            1.816692   -1.051735    2.937786 
   H            1.694541   -2.483562    3.982251 
   H            3.183478   -2.170100    3.085435 
   H            1.669236   -4.995673    1.142082 
   H            3.187675   -4.354928    1.782740 
   H            1.888094   -4.821516    2.897203 
   O            1.003008   -4.731491   -1.210572 
   C            1.248006   -6.047869   -1.641106 
   H            0.585910   -6.330970   -2.470399 
   H            2.282384   -6.060912   -1.986120 
   H            1.131274   -6.770641   -0.822188 
   C            2.144968    1.578137    2.725691 
   C            0.858970    2.004067    3.093034 
   C           -0.073779    2.304640    2.130917 
   C            0.195499    2.150215    0.727624 
   C            1.525820    1.769543    0.353849 
   C            2.478711    1.496517    1.379300 
   H            2.868291    1.360913    3.501029 
   H            0.596676    2.115830    4.138184 
   H           -0.432657    2.703397    0.037664 
   H            1.917989    1.984475   -0.636889 
   N           -1.364434    2.788927    2.538326 
   O           -2.166306    3.094403    1.656734 
   O           -1.621926    2.868923    3.739469 
   O            3.716772    1.215781    0.930463 
   C            4.717464    0.882833    1.866853 
   H            5.616748    0.681241    1.283399 
   H            4.911145    1.711821    2.558366 
   H            4.441141   -0.012992    2.435989

110
Adduct of 1 and Rea, AD1a#2
 C           1.275277   -1.228280   -0.510491
  C           1.478584   -0.594804   -1.768173
  C           2.713101    0.002762   -2.037889
  C           3.771637   -0.018331   -1.135514
  C           3.538886   -0.587976    0.115066
  C           2.327290   -1.188521    0.445246
  C           0.199346   -2.284048   -0.374435
  C           0.579554   -3.568539   -0.828342
  C          -0.315607   -4.625673   -0.784249
  C          -1.609168   -4.428777   -0.305043
  C          -2.000826   -3.174063    0.136083
  C          -1.097631   -2.089167    0.124426
  H           2.868554    0.464506   -3.010803
  H           4.330091   -0.582687    0.856840
  H          -0.033184   -5.613371   -1.129473
  H          -2.295640   -5.267129   -0.295639
  O          -3.259544   -2.905403    0.577212
  C          -4.197088   -3.952449    0.638575
  H          -5.111930   -3.509275    1.034620
  H          -4.397750   -4.373314   -0.355079
  H          -3.863161   -4.753075    1.311253
  P          -1.552401   -0.369797    0.623907
  C          -2.043243   -0.330208    2.427008
  C          -3.361139   -0.973098    2.878881
  C          -0.884469   -0.805907    3.310853
  C          -3.636117   -0.659773    4.354805
  H          -4.198758   -0.627159    2.262438
  C          -1.154796   -0.522786    4.790885
  H          -0.742187   -1.886600    3.165901
  C          -2.483736   -1.129900    5.246573
  H          -3.773430    0.424245    4.479491
  H          -1.180862    0.565305    4.946739
  H          -2.681375   -0.876169    6.294564
  C          -3.147855   -0.011118   -0.267384
  C          -3.607702    1.421331    0.045913
  C          -2.992352   -0.199133   -1.781457
  C          -4.904880    1.761099   -0.694937
  H          -3.751166    1.556339    1.125648
  C          -4.281748    0.152403   -2.529093
  H          -2.183247    0.450031   -2.139130
  C          -4.741714    1.575550   -2.204768
  H          -5.712854    1.109484   -0.331880
  H          -5.071284   -0.558003   -2.244427
  H          -5.682315    1.800175   -2.721156
  C           5.134211    0.496495   -1.568934
  H           4.963458    1.438190   -2.104991
  C           6.087922    0.792545   -0.410441
  H           6.999430    1.265704   -0.791496
  H           5.623635    1.468694    0.312273
  H           6.390700   -0.127665    0.104647
  C           5.770546   -0.502004   -2.550266
  H           5.947949   -1.463671   -2.053600
  H           5.121671   -0.686615   -3.413266
  H           6.731864   -0.125183   -2.918720
  H          -3.905264   -0.717363    0.087905
  H          -2.819184    2.120507   -0.258753
  H          -5.205637    2.791671   -0.470072
  H          -3.994008    2.292214   -2.573026
  H          -4.125648    0.036911   -3.608141
  H          -2.702953   -1.232593   -2.005295
  H          -3.297562   -2.057305    2.743849
  H          -4.575137   -1.133479    4.665429
  H          -2.414526   -2.226041    5.192897
  H          -0.327697   -0.907808    5.398735
  H           0.041575   -0.313959    3.000457
  H          -2.132067    0.757210    2.582643
 Pd           0.321713    0.912147    0.150511
  C           0.456253   -0.701141   -2.891057
  C           0.932474   -1.699277   -3.956735
  C           0.131783    0.656921   -3.522601
  H          -0.468618   -1.095405   -2.462743
  H           1.149993   -2.673407   -3.510341
  H           0.167180   -1.829976   -4.730823
  H           1.848154   -1.340641   -4.441362
  H          -0.181400    1.381578   -2.763887
  H           0.999887    1.077242   -4.043582
  H          -0.673988    0.549711   -4.258550
  C           2.191880   -1.866441    1.798854
  C           2.621045   -0.946467    2.949819
  C           2.975950   -3.186007    1.842848
  H           1.135618   -2.108366    1.943453
  H           2.184650    0.051517    2.847847
  H           2.310409   -1.375284    3.909998
  H           3.709002   -0.820861    2.981668
  H           2.638224   -3.874817    1.063933
  H           4.045930   -3.003917    1.688470
  H           2.851478   -3.672541    2.817422
  O           1.849720   -3.676866   -1.305892
  C           2.284393   -4.928401   -1.778411
  H           1.680481   -5.269994   -2.629934
  H           3.314383   -4.780928   -2.104036
  H           2.260273   -5.689552   -0.987150
  C          -0.027526    4.101702   -1.484237
  C           1.139263    3.461472   -1.191859
  C           1.322620    2.850353    0.091265
  C           0.255326    2.891925    1.042463
  C          -0.903097    3.681336    0.741235
  C          -1.052990    4.240031   -0.500412
  H          -0.188290    4.554471   -2.456817
  H           1.946638    3.405557   -1.911127
  H           0.484823    2.700368    2.086732
  H          -1.657354    3.787783    1.511971
  N           2.689379    2.643198    0.546663
  O           2.886870    2.313592    1.712796
  O           3.589208    2.811394   -0.269689
  O          -2.135403    4.951505   -0.915364
  C          -3.130122    5.233903    0.040056
  H          -2.722037    5.812744    0.879311
  H          -3.888932    5.824307   -0.475320
  H          -3.589337    4.316287    0.430337

110
Transition state 1a, TS1a
C            0.829034   -2.342274   -0.480041
 C            1.082998   -1.775837   -1.756398
 C            2.329325   -1.195297   -2.006553
 C            3.337731   -1.156636   -1.052725
 C            3.069381   -1.705536    0.199962
 C            1.847046   -2.292977    0.508405
 C           -0.333269   -3.293610   -0.301478
 C           -0.055261   -4.636100   -0.645846
 C           -1.031905   -5.613038   -0.525979
 C           -2.309451   -5.278824   -0.081760
 C           -2.605830   -3.963587    0.242912
 C           -1.622327   -2.956195    0.144965
 H            2.516404   -0.751843   -2.980717
 H            3.836102   -1.667135    0.967829
 H           -0.824254   -6.645776   -0.780245
 H           -3.057515   -6.059078   -0.007558
 O           -3.838974   -3.561208    0.652644
 C           -4.847651   -4.527395    0.820401
 H           -5.722468   -3.985322    1.182264
 H           -5.094456   -5.021776   -0.127987
 H           -4.560070   -5.284718    1.560969
 P           -1.974129   -1.177026    0.466487
 C           -2.416506   -0.905904    2.256698
 C           -3.723682   -1.478039    2.818358
 C           -1.240576   -1.255378    3.174529
 C           -3.970873   -0.939357    4.233295
 H           -4.571086   -1.230174    2.169295
 C           -1.477654   -0.735236    4.594210
 H           -1.111445   -2.346566    3.202178
 C           -2.798479   -1.256658    5.166571
 H           -4.112017    0.150429    4.184442
 H           -1.500354    0.364178    4.569900
 H           -2.977421   -0.831566    6.161171
 C           -3.545508   -0.762280   -0.434099
 C           -3.884630    0.715702   -0.172949
 C           -3.389442   -1.029986   -1.936102
 C           -5.105909    1.170614   -0.976888
 H           -4.068467    0.885569    0.894320
 C           -4.620679   -0.576593   -2.725112
 H           -2.510993   -0.485196   -2.303872
 C           -4.921981    0.902292   -2.471650
 H           -5.999098    0.636914   -0.620618
 H           -5.489685   -1.180599   -2.426174
 H           -5.814321    1.212141   -3.028154
 C            4.689468   -0.550625   -1.375493
 H            4.589610   -0.040417   -2.342051
 C            5.124780    0.496004   -0.343321
 H            6.055627    0.976536   -0.666301
 H            4.352738    1.258602   -0.215806
 H            5.311638    0.036858    0.634607
 C            5.747520   -1.652915   -1.531003
 H            5.884416   -2.191602   -0.585494
 H            5.453645   -2.381872   -2.294060
 H            6.714648   -1.223145   -1.816202
 H           -4.354337   -1.392073   -0.050697
 H           -3.022908    1.337278   -0.445099
 H           -5.279104    2.238419   -0.798427
 H           -4.085119    1.509925   -2.844830
 H           -4.460810   -0.757372   -3.794629
 H           -3.202514   -2.096804   -2.109659
 H           -3.658144   -2.571228    2.848545
 H           -4.900346   -1.359508    4.636272
 H           -2.727397   -2.346237    5.295247
 H           -0.639449   -1.019663    5.241014
 H           -0.316097   -0.832334    2.768757
 H           -2.502536    0.192605    2.270808
Pd           -0.001444    0.001009   -0.003004
 C            0.079186   -1.886086   -2.894505
 C            0.522875   -2.959601   -3.898613
 C           -0.160256   -0.544491   -3.597276
 H           -0.875129   -2.208862   -2.469024
 H            0.675965   -3.921212   -3.400361
 H           -0.230930   -3.087142   -4.684407
 H            1.467801   -2.675686   -4.376564
 H           -0.426346    0.233889   -2.873357
 H            0.729756   -0.203508   -4.137125
 H           -0.974017   -0.638364   -4.326036
 C            1.650743   -2.900983    1.887413
 C            2.140935   -1.968074    3.005697
 C            2.336080   -4.270825    1.998904
 H            0.577986   -3.058936    2.029414
 H            1.855813   -0.928426    2.818945
 H            1.724912   -2.284621    3.969291
 H            3.232854   -1.995346    3.097936
 H            1.951700   -4.971641    1.253473
 H            3.416176   -4.170649    1.839248
 H            2.178026   -4.698521    2.995958
 O            1.204486   -4.883183   -1.098857
 C            1.536285   -6.198412   -1.472174
 H            0.901296   -6.556277   -2.293703
 H            2.572533   -6.158773   -1.808848
 H            1.457869   -6.891946   -0.624048
 C           -1.741965    3.725881   -0.520782
 C           -0.725377    2.807747   -0.722258
 C           -0.230006    2.076110    0.361280
 C           -0.668099    2.350767    1.654108
 C           -1.698885    3.264185    1.859391
 C           -2.252153    3.940771    0.766630
 H           -2.161077    4.292921   -1.345650
 H           -0.301328    2.650108   -1.708630
 H           -0.209526    1.838380    2.494408
 H           -2.050874    3.444600    2.868861
 N            1.438980    1.483260    0.146918
 O            2.055827    1.326164    1.213319
 O            1.982584    1.852240   -0.901385
 O           -3.265878    4.837883    0.853733
 C           -3.831492    5.077056    2.121633
 H           -3.095340    5.494723    2.820694
 H           -4.628652    5.804641    1.964071
 H           -4.256563    4.160087    2.551138

110
Product 1a, PRD1a
 C                0.746219   -2.260162   -0.606346
 C                1.082190   -1.789334   -1.907533
 C                2.378751   -1.351415   -2.160751
 C                3.371985   -1.368616   -1.187616
 C                3.028544   -1.799448    0.091245
 C                1.749000   -2.247981    0.403416
 C               -0.439195   -3.186743   -0.467687
 C               -0.169656   -4.531359   -0.809501
 C               -1.176570   -5.483660   -0.768697
 C               -2.472772   -5.118162   -0.413871
 C               -2.759073   -3.800836   -0.088005
 C               -1.739633   -2.822938   -0.089168
 H                2.624921   -0.978910   -3.151078
 H                3.780470   -1.782006    0.874225
 H               -0.978407   -6.518301   -1.022715
 H               -3.246774   -5.876138   -0.409806
 O               -4.010741   -3.375116    0.226388
 C               -5.025843   -4.330762    0.423675
 H               -5.898888   -3.772321    0.764047
 H               -5.273520   -4.854797   -0.507998
 H               -4.741171   -5.062664    1.190070
 P               -2.032690   -1.059363    0.350039
 C               -2.559033   -0.919576    2.126262
 C               -3.839763   -1.634723    2.577961
 C               -1.415998   -1.230322    3.099438
 C               -4.221143   -1.184522    3.993221
 H               -4.665721   -1.447793    1.884902
 C               -1.781159   -0.796477    4.521803
 H               -1.216260   -2.310563    3.091746
 C               -3.086649   -1.445952    4.987937
 H               -4.454530   -0.110107    3.978968
 H               -1.889996    0.297398    4.543468
 H               -3.360786   -1.079556    5.983903
 C               -3.517256   -0.492365   -0.623294
 C               -4.158049    0.780321   -0.034158
 C               -3.120409   -0.288883   -2.093045
 C               -5.320726    1.267581   -0.905008
 H               -4.528277    0.589125    0.978364
 C               -4.288113    0.222043   -2.940154
 H               -2.297035    0.432901   -2.143622
 C               -4.877299    1.503145   -2.349100
 H               -6.129505    0.521836   -0.891450
 H               -5.070733   -0.549030   -2.989047
 H               -5.719860    1.853379   -2.956511
 C                4.782876   -0.918866   -1.510899
 H                4.782885   -0.581261   -2.555175
 C                5.220379    0.265139   -0.639262
 H                6.211157    0.613605   -0.953426
 H                4.508597    1.091405   -0.713641
 H                5.284046   -0.022271    0.416255
 C                5.766175   -2.092584   -1.397525
 H                5.815017   -2.463887   -0.366924
 H                5.468162   -2.926627   -2.042483
 H                6.774786   -1.776252   -1.686210
 H               -4.252990   -1.301010   -0.570320
 H               -3.414909    1.578837    0.042397
 H               -5.729056    2.189132   -0.474878
 H               -4.115595    2.295042   -2.364544
 H               -3.945027    0.391918   -3.967523
 H               -2.747796   -1.230478   -2.511216
 H               -3.667658   -2.717610    2.575852
 H               -5.133633   -1.701301    4.313704
 H               -2.934747   -2.531076    5.079836
 H               -0.962316   -1.045651    5.206507
 H               -0.497013   -0.730627    2.777652
 H               -2.738190    0.163681    2.189096
 Pd               0.000000    0.000000    0.000000
 C               -0.854553    1.773691    0.390725
 C               -1.155835    2.195069    1.681623
 C               -1.167269    2.632703   -0.670807
 C               -1.807312    3.409339    1.922798
 H               -0.878846    1.581605    2.535381
 C               -1.816043    3.839957   -0.449128
 H               -0.897816    2.363768   -1.688590
 C               -2.153345    4.230070    0.850949
 H               -2.024053    3.695917    2.946235
 H               -2.063296    4.504966   -1.271107
 N                1.731616    1.109351   -0.096117
 O                2.092552    1.643252   -1.146132
 O                2.406364    1.201262    0.931661
 C                0.085168   -1.830450   -3.052298
 C                0.438840   -2.943768   -4.048123
 C               -0.034117   -0.473152   -3.756350
 H               -0.893230   -2.072400   -2.629837
 H                0.495344   -3.915560   -3.548629
 H               -0.316160   -3.001470   -4.840402
 H                1.410070   -2.751438   -4.518296
 H               -0.176103    0.333329   -3.030507
 H                0.866783   -0.238138   -4.333405
 H               -0.882798   -0.479331   -4.450103
 C                1.476262   -2.778787    1.799202
 C                1.979977   -1.818224    2.886652
 C                2.082343   -4.176701    1.989446
 H                0.392735   -2.873443    1.906334
 H                1.752733   -0.775465    2.643666
 H                1.524883   -2.070963    3.851383
 H                3.066515   -1.892330    3.009139
 H                1.682794   -4.888909    1.262440
 H                3.170658   -4.142710    1.862551
 H                1.869685   -4.549557    2.997979
 O                1.110588   -4.802416   -1.177933
 C                1.439035   -6.121202   -1.544077
 H                0.861434   -6.451587   -2.417731
 H                2.498953   -6.102837   -1.798331
 H                1.278193   -6.822816   -0.714765
 O               -2.802946    5.422240    0.964447
 C               -3.075371    5.897191    2.259770
 H               -2.154009    6.028233    2.842865
 H               -3.560693    6.866087    2.132028
 H               -3.751708    5.225692    2.806622

16
4-bromoanisole, Reb
C       1.722618   -2.044699   -0.044335
C       1.452422   -1.336752   -1.214157
C       2.932329   -1.886874    0.612787
C       2.405229   -0.469248   -1.721918
H       0.503443   -1.463430   -1.723542
C       3.892368   -1.013405    0.102716
H       3.136541   -2.439010    1.523608
C       3.632307   -0.301636   -1.069276
H       2.219693    0.091449   -2.631809
H       4.832280   -0.903975    0.630872
Br      0.419692   -3.239696    0.653120
O       4.495077    0.567123   -1.648864
C       5.747586    0.766277   -1.032567
H       6.322224   -0.167481   -0.979993
H       6.281544    1.481751   -1.658635
H       5.636659    1.181531    -0.022479

108
Most stable adduct of 1 and Reb, AD1b#1
C       1.078505   -1.432704   -0.494557
 C       1.193139   -0.674131   -1.690184
 C       2.392908   -0.006608   -1.968116
 C       3.490380   -0.060805   -1.123221
 C       3.355070   -0.778984    0.066022
 C       2.187559   -1.457566    0.398827
 C       0.014634   -2.507034   -0.388988
 C       0.372697   -3.747218   -0.966423
 C      -0.517746   -4.809564   -0.965774
 C      -1.785476   -4.661077   -0.406147
 C      -2.154024   -3.449522    0.158759
 C      -1.256893   -2.361258    0.188383
 H       2.474152    0.558289   -2.892919
 H       4.196690   -0.826263    0.753524
 H      -0.252802   -5.763263   -1.406836
 H      -2.468166   -5.502310   -0.430084
 O      -3.384213   -3.224341    0.694443
 C      -4.342375   -4.253209    0.651895
 H      -5.238923   -3.843861    1.119620
 H      -4.571792   -4.544970   -0.381283
 H      -4.013214   -5.136908    1.214015
 P      -1.693125   -0.693106    0.860804
 C      -2.098540   -0.832281    2.682318
 C      -3.455483   -1.384808    3.137551
 C      -0.955662   -1.532017    3.426092
 C      -3.613269   -1.226171    4.655038
 H      -4.277944   -0.869454    2.628742
 C      -1.114009   -1.407138    4.943591
 H      -0.935638   -2.595146    3.143296
 C      -2.477476   -1.922256    5.410087
 H      -3.615894   -0.156178    4.908793
 H      -1.010605   -0.349280    5.224071
 H      -2.592073   -1.776180    6.490615
 C      -3.325784   -0.247309    0.088785
 C      -3.686750    1.187342    0.507556
 C      -3.292831   -0.361085   -1.439277
 C      -5.011819    1.637381   -0.114441
 H      -3.745439    1.271673    1.598709
 C      -4.621760    0.081571   -2.059535
 H      -2.489882    0.278941   -1.825279
 C      -4.982414    1.508442   -1.639211
 H      -5.829975    1.020481    0.285001
 H      -5.418432   -0.604515   -1.737205
 H      -5.948247    1.800465   -2.068335
 C       4.791968    0.629039   -1.484964
 H       4.647041    1.101305   -2.465656
 C       5.151391    1.739921   -0.489445
 H       6.100867    2.213704   -0.765225
 H       4.373616    2.508286   -0.475504
 H       5.262262    1.338366    0.525172
 C       5.936503   -0.385193   -1.619646
 H       6.141809   -0.875627   -0.660814
 H       5.686871   -1.164301   -2.347432
 H       6.858441    0.110252   -1.945147
 H      -4.089393   -0.938111    0.461975
 H      -2.881776    1.864743    0.189352
 H      -5.222941    2.672737    0.177790
 H      -4.230928    2.202458   -2.042905
 H      -4.563018    0.007488   -3.152269
 H      -3.063187   -1.390295   -1.740297
 H      -3.528716   -2.443311    2.869198
 H      -4.582830   -1.628906    4.972427
 H      -2.536535   -3.005009    5.227035
 H      -0.305091   -1.949010    5.448785
 H      -0.001483   -1.097509    3.116683
 H      -2.062131    0.229937    2.970213
 Pd      0.158595    0.613991    0.413017
 C       0.106937   -0.689201   -2.755265
 C       0.521284   -1.573624   -3.939961
 C      -0.262744    0.721832   -3.227868
 H      -0.788259   -1.132823   -2.312725
 H       0.759983   -2.587391   -3.605556
 H      -0.284953   -1.629011   -4.680649
 H       1.410470   -1.165976   -4.435417
 H      -0.504976    1.369621   -2.377303
 H       0.561379    1.187055   -3.781554
 H      -1.129045    0.683379   -3.898941
 C       2.146998   -2.266328    1.684926
 C       2.590165   -1.434081    2.896198
 C       2.987589   -3.546087    1.573120
 H       1.109684   -2.568153    1.854142
 H       2.075991   -0.467268    2.917744
 H       2.369218   -1.966855    3.828327
 H       3.668575   -1.238439    2.876550
 H       2.645904   -4.169418    0.742437
 H       4.042467   -3.303375    1.397617
 H       2.923288   -4.129590    2.499000
 O       1.617421   -3.809558   -1.518458
 C       2.031001   -5.022231   -2.098222
 H       1.384478   -5.310437   -2.938133
 H       3.041924   -4.846748   -2.467190
 H       2.050953   -5.835513   -1.360285
 C       1.389475    2.402095    0.528890
 C       0.432906    2.442800    1.586445
 C      -0.656942    3.357088    1.488239
 C      -0.860231    4.118600    0.374416
 C       0.046596    4.029375   -0.713748
 C       1.155605    3.213666   -0.626661
 H       2.394284    2.016407    0.686231
 H       0.696764    2.060396    2.568603
 H      -1.706974    4.793234    0.310424
 H      -0.133071    4.644031   -1.587730
 O       2.121561    3.122460   -1.575343
 C       1.948473    3.844786   -2.770245
 H       1.929282    4.927362   -2.588201
 H       2.807010    3.599049   -3.397414
 H       1.024950    3.548468   -3.284068
 Br     -1.852760    3.469069    2.966375

108
Adduct of 1 and Reb, AD1b#2
C        1.098912   -1.427063   -0.529735
 C        1.218858   -0.689324   -1.732863
 C        2.400157    0.003370   -1.988008
 C        3.472168    0.002551   -1.100303
 C        3.326966   -0.697286    0.092276
 C        2.169833   -1.417591    0.393512
 C        0.014785   -2.473648   -0.415861
 C        0.345645   -3.716523   -1.005389
 C       -0.557502   -4.767159   -0.996769
 C       -1.816554   -4.600389   -0.425336
 C       -2.165054   -3.383048    0.139272
 C       -1.252461   -2.304465    0.166681
 H        2.491444    0.564029   -2.916004
 H        4.137460   -0.697564    0.813894
 H       -0.310246   -5.723829   -1.441438
 H       -2.512459   -5.430679   -0.443882
 O       -3.394433   -3.146856    0.671463
 C       -4.342252   -4.185154    0.689800
 H       -5.228262   -3.769623    1.172114
 H       -4.601648   -4.512346   -0.325526
 H       -3.986423   -5.047250    1.268887
 P       -1.685810   -0.628162    0.825082
 C       -2.055375   -0.753609    2.656384
 C       -3.294554   -1.511396    3.149192
 C       -0.812614   -1.206341    3.431150
 C       -3.488417   -1.297265    4.655447
 H       -4.192370   -1.190968    2.609109
 C       -0.995478   -1.023752    4.940186
 H       -0.620242   -2.267121    3.214493
 C       -2.252058   -1.737787    5.444264
 H       -3.682044   -0.232182    4.849373
 H       -1.074120    0.050298    5.160737
 H       -2.395450   -1.551527    6.515079
 C       -3.351214   -0.232400    0.088058
 C       -3.779870    1.178003    0.522966
 C       -3.323074   -0.331028   -1.442180
 C       -5.129473    1.567272   -0.090156
 H       -3.843542    1.244603    1.616004
 C       -4.674859    0.050885   -2.052591
 H       -2.550666    0.345971   -1.828162
 C       -5.103594    1.453168   -1.615943
 H       -5.912612    0.905779    0.307371
 H       -5.435507   -0.676269   -1.733692
 H       -6.084991    1.702656   -2.036106
 C        4.755516    0.722524   -1.476456
 H        4.469320    1.583625   -2.097462
 C        5.542211    1.257192   -0.276435
 H        6.367927    1.890484   -0.618447
 H        4.906366    1.846824    0.392314
 H        5.979799    0.441025    0.310248
 C        5.637154   -0.192237   -2.340854
 H        5.935339   -1.080507   -1.771187
 H        5.099028   -0.530770   -3.232455
 H        6.546198    0.329295   -2.662331
 H       -4.081939   -0.956323    0.460783
 H       -3.010093    1.893245    0.205377
 H       -5.394079    2.587796    0.212012
 H       -4.389302    2.185726   -2.019506
 H       -4.618069   -0.008435   -3.146072
 H       -3.048072   -1.346082   -1.751995
 H       -3.169892   -2.580446    2.948562
 H       -4.374043   -1.845809    4.998607
 H       -2.120527   -2.822967    5.325045
 H       -0.107177   -1.390318    5.468098
 H        0.058518   -0.639917    3.088870
 H       -2.200871    0.311572    2.896285
 Pd       0.082710    0.826192    0.446130
 C        0.124771   -0.695525   -2.788747
 C        0.545746   -1.529921   -4.006388
 C       -0.283012    0.723048   -3.202203
 H       -0.757141   -1.172239   -2.352216
 H        0.809479   -2.549471   -3.709796
 H       -0.266417   -1.577087   -4.741122
 H        1.420142   -1.086471   -4.497443
 H       -0.559091    1.316336   -2.323839
 H        0.531031    1.250397   -3.712255
 H       -1.136989    0.688356   -3.889478
 C        2.129085   -2.250261    1.665375
 C        2.637756   -1.485399    2.893801
 C        2.915443   -3.558860    1.494131
 H        1.084765   -2.515837    1.850032
 H        2.200480   -0.484949    2.953744
 H        2.384815   -2.033642    3.808770
 H        3.727660   -1.368631    2.873348
 H        2.534872   -4.146134    0.655088
 H        3.974096   -3.347060    1.301794
 H        2.851003   -4.165186    2.405338
 O        1.580086   -3.793728   -1.577535
 C        1.965984   -5.008430   -2.172041
 H        1.297387   -5.284890   -2.998437
 H        2.970252   -4.842937   -2.563127
 H        1.993006   -5.825399   -1.438341
 C        1.170177    3.615243   -1.635938
 C        1.884956    3.022954   -0.633062
 C        1.242654    2.645424    0.583271
 C       -0.130914    2.971536    0.787752
 C       -0.834838    3.634407   -0.268214
 C       -0.206419    3.917599   -1.458233
 H        1.635717    3.870249   -2.582073
 H        2.943993    2.827465   -0.754645
 H       -0.534007    3.047325    1.792997
 H       -1.864109    3.921655   -0.087334
 O       -0.799580    4.503427   -2.534198
 C       -2.174041    4.784755   -2.441443
 H       -2.383329    5.527900   -1.659942
 H       -2.469738    5.189923   -3.410209
 H       -2.753908    3.874705   -2.233720
 Br       2.385158    2.430689    2.134932

108
Transition state 1b, TS1b
C       0.910503   -2.383506   -0.437514
 C       1.105848   -1.760984   -1.686848
 C       2.330019   -1.148588   -1.955379
 C       3.372788   -1.139894   -1.035610
 C       3.153712   -1.746887    0.198041
 C       1.948517   -2.368330    0.514687
 C      -0.287924   -3.278028   -0.240121
 C      -0.067629   -4.618855   -0.637770
 C      -1.078218   -5.561949   -0.556439
 C      -2.340456   -5.188214   -0.105267
 C      -2.581193   -3.876168    0.272040
 C      -1.558134   -2.899031    0.235262
 H       2.485565   -0.677517   -2.923257
 H       3.953328   -1.751964    0.934721
 H      -0.912221   -6.591592   -0.850214
 H      -3.122805   -5.936409   -0.066112
 O      -3.809186   -3.453257    0.677018
 C      -4.861532   -4.381442    0.757432
 H      -5.727609   -3.818704    1.109368
 H      -5.088524   -4.820934   -0.222474
 H      -4.638710   -5.184333    1.472454
 P      -1.868619   -1.134277    0.737612
 C      -2.332959   -1.130598    2.557597
 C      -3.716130   -1.610850    3.016715
 C      -1.234141   -1.807878    3.383926
 C      -3.910398   -1.328107    4.511784
 H      -4.512558   -1.126679    2.440201
 C      -1.427200   -1.570757    4.884130
 H      -1.244615   -2.888690    3.179626
 C      -2.819850   -2.003972    5.347777
 H      -3.881780   -0.242495    4.685817
 H      -1.291042   -0.500293    5.094856
 H      -2.957423   -1.779226    6.412085
 C      -3.452839   -0.636070   -0.110928
 C      -3.744500    0.832258    0.234472
 C      -3.343346   -0.818722   -1.629282
 C      -4.978794    1.364264   -0.498733
 H      -3.874068    0.958389    1.316802
 C      -4.585951   -0.293729   -2.353880
 H      -2.463274   -0.271038   -1.989095
 C      -4.846529    1.174552   -2.010656
 H      -5.877647    0.840044   -0.142139
 H      -5.459808   -0.894960   -2.062645
 H      -5.746565    1.535443   -2.522341
 C       4.723267   -0.548784   -1.397970
 H       4.609182   -0.045508   -2.367141
 C       5.209175    0.497501   -0.388141
 H       6.168978    0.921133   -0.705189
 H       4.487417    1.314662   -0.294543
 H       5.351073    0.057048    0.605546
 C       5.766433   -1.663114   -1.570721
 H       5.928295   -2.190314   -0.623036
 H       5.435818   -2.398754   -2.311236
 H       6.728114   -1.250374   -1.897041
 H      -4.269432   -1.265011    0.253372
 H      -2.873670    1.433977   -0.046488
 H      -5.111724    2.427709   -0.267552
 H      -4.006363    1.785156   -2.370830
 H      -4.462096   -0.418283   -3.436470
 H      -3.186669   -1.877054   -1.870781
 H      -3.807370   -2.686549    2.840361
 H      -4.901841   -1.672764    4.830365
 H      -2.912672   -3.094289    5.238719
 H      -0.651796   -2.103823    5.447571
 H      -0.258715   -1.427845    3.070152
 H      -2.272567   -0.052345    2.771440
 Pd     -0.111684    0.315693    0.357569
 C       0.044700   -1.800882   -2.774801
 C       0.391432   -2.859668   -3.831473
 C      -0.184395   -0.431480   -3.424180
 H      -0.899206   -2.097437   -2.310442
 H       0.523829   -3.842738   -3.370040
 H      -0.401590   -2.929499   -4.585283
 H       1.326444   -2.602935   -4.343906
 H      -0.378797    0.327661   -2.658557
 H       0.681032   -0.107831   -4.013916
 H      -1.046324   -0.471901   -4.100779
 C       1.803788   -3.037642    1.871237
 C       2.261501   -2.122190    3.016102
 C       2.557509   -4.374500    1.916293
 H       0.742623   -3.253124    2.024743
 H       1.854510   -1.111926    2.901766
 H       1.931784   -2.526333    3.980442
 H       3.353881   -2.038083    3.052732
 H       2.203881   -5.050173    1.133021
 H       3.631631   -4.215645    1.762050
 H       2.422581   -4.861311    2.889513
 O       1.180812   -4.901669   -1.107150
 C       1.445005   -6.207209   -1.556754
 H       0.786293   -6.488877   -2.389531
 H       2.479010   -6.198822   -1.903348
 H       1.341604   -6.944417   -0.748832
 C      -1.712923    3.625443   -1.194347
 C      -0.552244    2.888366   -1.014974
 C      -0.140314    2.551280    0.283534
 C      -0.830179    3.059457    1.387586
 C      -1.990658    3.804451    1.199516
 C      -2.447095    4.076797   -0.093156
 H      -2.068364    3.866566   -2.190929
 H       0.026421    2.559628   -1.870824
 H      -0.474882    2.848529    2.390011
 H      -2.527648    4.157449    2.072349
 O      -3.580055    4.772050   -0.381166
 C      -4.368294    5.219176    0.696649

 H      -3.820714    5.929020    1.330504
 H      -5.228385    5.722405    0.253207
 H      -4.718855    4.380222    1.313142
 Br      1.786995    1.984414    0.524471

108
Product 1b, PRD1b
C        1.388846   -1.544775   -0.661626
 C        1.677195   -1.121610   -1.987534
 C        2.954318   -0.664339   -2.293539
 C        3.971519   -0.618861   -1.346933
 C        3.675976   -1.016856   -0.045602
 C        2.416726   -1.473985    0.317847
 C        0.254355   -2.521080   -0.458883
 C        0.594386   -3.863099   -0.751646
 C       -0.351812   -4.869901   -0.644689
 C       -1.656809   -4.565353   -0.267481
 C       -2.012628   -3.254801    0.011968
 C       -1.055730   -2.216064   -0.063522
 H        3.166676   -0.328440   -3.305174
 H        4.451357   -0.964559    0.712795
 H       -0.100282   -5.901066   -0.863115
 H       -2.384456   -5.365847   -0.209920
 O       -3.279873   -2.898327    0.349846
 C       -4.226414   -3.905260    0.616988
 H       -5.120421   -3.387607    0.967424
 H       -4.472421   -4.478654   -0.285761
 H       -3.873418   -4.589403    1.399073
 P       -1.458763   -0.452036    0.291757
 C       -1.957757   -0.266675    2.073639
 C       -3.166615   -1.054785    2.595822
 C       -0.774655   -0.435593    3.034054
 C       -3.556750   -0.550598    3.990198
 H       -4.017368   -0.977669    1.912872
 C       -1.143488    0.048578    4.439504
 H       -0.492956   -1.496462    3.079586
 C       -2.388114   -0.665701    4.972862
 H       -3.871871    0.500347    3.917429
 H       -1.332773    1.131062    4.403480
 H       -2.670159   -0.258967    5.950780
 C       -3.015115   -0.073423   -0.667165
 C       -3.769260    1.157356   -0.125473
 C       -2.678947    0.077134   -2.158810
 C       -4.992328    1.482898   -0.988473
 H       -4.097674    0.981519    0.903972
 C       -3.911637    0.431648   -2.994095
 H       -1.921449    0.859549   -2.282389
 C       -4.604475    1.682976   -2.453556
 H       -5.725367    0.665559   -0.916668
 H       -4.620009   -0.409381   -2.976948
 H       -5.489269    1.921870   -3.055083
 C        5.369214   -0.182391   -1.740889
 H        5.292724    0.289251   -2.728747
 C        5.963741    0.852256   -0.778584
 H        6.916210    1.227179   -1.169936
 H        5.276659    1.691813   -0.643406
 H        6.161577    0.414597    0.206957
 C        6.286338   -1.408053   -1.871707
 H        6.389680   -1.916556   -0.905540
 H        5.885253   -2.130174   -2.591370
 H        7.286941   -1.108876   -2.204199
 H       -3.665628   -0.945042   -0.549604
 H       -3.112069    2.029501   -0.106142
 H       -5.477858    2.382765   -0.594244
 H       -3.920464    2.539627   -2.528771
 H       -3.614563    0.574946   -4.039664
 H       -2.239643   -0.853739   -2.534622
 H       -2.907432   -2.118698    2.654356
 H       -4.421193   -1.114206    4.360875
 H       -2.154705   -1.729028    5.126766
 H       -0.295678   -0.100945    5.118017
 H        0.096849    0.112996    2.663639
 H       -2.222728    0.800164    2.086663
 Pd       0.454363    0.772169   -0.154064
 C        0.647689   -1.232588   -3.098919
 C        1.007098   -2.365873   -4.069473
 C        0.460046    0.096496   -3.840870
 H       -0.309608   -1.489040   -2.638696
 H        1.108289   -3.319000   -3.541675
 H        0.232573   -2.472846   -4.837686
 H        1.958355   -2.159786   -4.573531
 H        0.290886    0.916379   -3.135561
 H        1.342088    0.353294   -4.438001
 H       -0.397208    0.033754   -4.521361
 C        2.187148   -1.944927    1.742673
 C        2.651638   -0.900876    2.767923
 C        2.864867   -3.298109    2.000869
 H        1.111194   -2.087227    1.872376
 H        2.318369    0.104949    2.492931
 H        2.258551   -1.144941    3.761810
 H        3.744526   -0.873788    2.843804
 H        2.497202   -4.064523    1.313284
 H        3.949473   -3.217123    1.864114
 H        2.676017   -3.630179    3.028280
 O        1.878492   -4.076683   -1.143694
 C        2.278409   -5.389712   -1.453212
 H        1.703977   -5.798746   -2.295035
 H        3.329337   -5.319638   -1.734485
 H        2.179683   -6.057248   -0.586702
 C       -1.797268    4.327800   -0.777018
 C       -1.024678    3.187700   -0.945355
 C       -0.590797    2.440460    0.157211
 C       -0.901721    2.908251    1.428294
 C       -1.681604    4.055332    1.614143
 C       -2.144155    4.762452    0.506477
 H       -2.136366    4.905822   -1.631330
 H       -0.753640    2.885199   -1.952655
 H       -0.530645    2.390252    2.308486
 H       -1.902858    4.381380    2.624731
 O       -2.919002    5.881656    0.565924
 C       -3.222216    6.399734    1.837424
 H       -2.312821    6.664774    2.393295
 H       -3.812041    7.301471    1.665143
 H       -3.813308    5.692171    2.435381
 Br       2.390384    2.280587   -0.380760

84
Pd0(tBu-BrettPhos), 2
C      0.749196   -2.321348   -0.561197
 C      1.017805   -1.660370   -1.804981
 C      2.262624   -1.018580   -1.971978
 C      3.273509   -1.083736   -1.020573
 C      3.018846   -1.804249    0.148658
 C      1.795323   -2.413363    0.405153
 C     -0.469065   -3.211957   -0.421188
 C     -0.252354   -4.561821   -0.779984
 C     -1.257657   -5.505541   -0.649381
 C     -2.513280   -5.116338   -0.195618
 C     -2.759301   -3.786627    0.113385
 C     -1.747928   -2.804273    0.020830
 H      2.457290   -0.506386   -2.911835
 H      3.804803   -1.887076    0.895606
 H     -1.091365   -6.545694   -0.903024
 H     -3.293503   -5.863601   -0.115038
 O     -3.991853   -3.351841    0.487372
 C     -4.988037   -4.296874    0.789022
 H     -5.839043   -3.725696    1.164655
 H     -5.299028   -4.858871   -0.101199
 H     -4.654205   -4.998447    1.564371
 P     -2.059829   -0.977592    0.376235
 C      4.608011   -0.400256   -1.248218
 H      4.560156    0.091035   -2.229237
 C      4.866275    0.687694   -0.196681
 H      5.805111    1.214861   -0.403064
 H      4.052879    1.420682   -0.184210
 H      4.940798    0.251926    0.806531
 C      5.762948   -1.409987   -1.290238
 H      5.872178   -1.922493   -0.327208
 H      5.590475   -2.172060   -2.057339
 H      6.712060   -0.907051   -1.509052
 Pd    -0.049783   -0.192644   -0.357225
 C      0.120763   -1.851146   -3.025029
 C      0.746525   -2.869594   -3.990028
 C     -0.198070   -0.542281   -3.755246
 H     -0.825553   -2.272679   -2.673015
 H      0.973334   -3.805211   -3.472218
 H      0.062509   -3.082718   -4.819967
 H      1.681044   -2.480452   -4.411904
 H     -0.628476    0.192982   -3.065370
 H      0.698503   -0.099649   -4.204305
 H     -0.916332   -0.723447   -4.563373
 C      1.631808   -3.191065    1.703994
 C      2.076996   -2.381796    2.931183
 C      2.393805   -4.524696    1.664451
 H      0.569179   -3.423154    1.825054
 H      1.661071   -1.371655    2.919078
 H      1.751822   -2.879327    3.852063
 H      3.168600   -2.293263    2.976897
 H      2.052291   -5.151881    0.838794
 H      3.467591   -4.348011    1.529413
 H      2.256211   -5.071764    2.604696
 O      0.990074   -4.856282   -1.259339
 C      1.245511   -6.170885   -1.689367
 H      0.564452   -6.470039   -2.497275
 H      2.269775   -6.167318   -2.063863
 H      1.166652   -6.891086   -0.863569
 C     -3.574929   -0.423411   -0.663217
 C     -3.327541    1.064765   -0.985116
 C     -3.553385   -1.201895   -1.986507
 C     -4.973314   -0.540667   -0.040360
 H     -3.308831    1.683300   -0.082170
 H     -2.372510    1.205959   -1.500641
 H     -4.134552    1.435187   -1.631452
 H     -3.781496   -2.261099   -1.841614
 H     -4.307522   -0.781985   -2.664830
 H     -2.581684   -1.117504   -2.481127
 H     -5.707776   -0.148012   -0.756262
 H     -5.233443   -1.574730    0.177503
 H     -5.072855    0.048752    0.875059
 C     -2.447411   -0.833990    2.234011
 C     -1.136638   -1.183638    2.952315
 C     -2.749905    0.648822    2.513759
 C     -3.554342   -1.709528    2.836093
 H     -0.862763   -2.231238    2.795512
 H     -0.314260   -0.555929    2.596326
 H     -1.254492   -1.025358    4.032273
 H     -3.713024    0.966246    2.103959
 H     -2.787244    0.809642    3.598882
 H     -1.969923    1.297506    2.099769
 H     -3.646775   -1.470375    3.904341
 H     -4.528123   -1.548104    2.371588
 H     -3.309374   -2.771204    2.752657

102
Most stable adduct of 2 and Rea, AD2a#1
C           0.645929   -2.156640   -0.490480
 C           0.995518   -1.654050   -1.772407
 C           2.293251   -1.192891   -2.000240
 C           3.273017   -1.200068   -1.017304
 C           2.917040   -1.670212    0.243969
 C           1.642730   -2.158915    0.523882
 C          -0.547381   -3.077691   -0.341405
 C          -0.283958   -4.414287   -0.724874
 C          -1.269305   -5.384705   -0.642326
 C          -2.522485   -5.060158   -0.130920
 C          -2.783234   -3.765365    0.290976
 C          -1.816496   -2.743677    0.166179
 H           2.551862   -0.829027   -2.991452
 H           3.666600   -1.696174    1.031400
 H          -1.079662   -6.406142   -0.950274
 H          -3.272397   -5.837942   -0.050171
 O          -3.955836   -3.412750    0.879146
 C          -5.019279   -4.333264    0.887977
 H          -5.867360   -3.806811    1.328911
 H          -5.281268   -4.652177   -0.129200
 H          -4.786720   -5.215311    1.498388
 P          -2.120142   -0.980239    0.681724
 C           4.690285   -0.756758   -1.324458
 H           4.687831   -0.342927   -2.341676
 C           5.180428    0.347246   -0.380060
 H           6.200232    0.651545   -0.642831
 H           4.530882    1.224586   -0.443126
 H           5.197942    0.002708    0.660642
 C           5.644213   -1.960279   -1.311035
 H           5.686820   -2.412208   -0.312968
 H           5.311541   -2.731784   -2.013325
 H           6.660938   -1.656585   -1.586041
 Pd         -0.067919    0.084658    0.199326
 C           0.038361   -1.726373   -2.950480
 C           0.406610   -2.877821   -3.897783
 C          -0.032914   -0.405305   -3.726897
 H          -0.955530   -1.934361   -2.551145
 H           0.418573   -3.835180   -3.371889
 H          -0.314630   -2.938845   -4.721181
 H           1.402205   -2.720064   -4.329619
 H          -0.148294    0.449368   -3.052727
 H           0.875045   -0.247252   -4.321663
 H          -0.880044   -0.417604   -4.421854
 C           1.395467   -2.788595    1.883772
 C           1.659883   -1.801332    3.026797
 C           2.220453   -4.072169    2.053280
 H           0.343194   -3.078686    1.929257
 H           1.078695   -0.883083    2.887873
 H           1.386050   -2.246061    3.990595
 H           2.718995   -1.523480    3.079319
 H           2.013285   -4.775697    1.241394
 H           3.295267   -3.856140    2.044588
 H           1.982561   -4.557978    3.006530
 O           0.982372   -4.668556   -1.160898
 C           1.303331   -5.979488   -1.556690
 H           0.693375   -6.304407   -2.410642
 H           2.351897   -5.951100   -1.854714
 H           1.180680   -6.693644   -0.731412
 C           0.491590    3.071118   -1.808190
 C          -0.538878    3.540236   -0.975441
 C          -0.618251    3.113439    0.326185
 C           0.276408    2.136519    0.864172
 C           1.361691    1.703949    0.041693
 C           1.449408    2.209282   -1.292607
 H           0.557553    3.444273   -2.822600
 H          -1.259429    4.260939   -1.342560
 H           0.338940    2.057475    1.943788
 H           2.266663    1.280491    0.471346
 N          -1.627159    3.685618    1.188055
 O          -1.574553    3.422053    2.386376
 O          -2.487727    4.404267    0.688437
 O           2.551379    1.822241   -1.964802
 C           2.719119    2.246889   -3.298586
 H           3.648490    1.789821   -3.641439
 H           1.890736    1.906273   -3.930949
 H           2.804568    3.338637   -3.363919
 C          -2.679634   -0.986869    2.517774
 C          -2.042138   -2.186767    3.231993
 C          -2.098904    0.296383    3.138207
 C          -4.188928   -1.003789    2.798194
 H          -2.442506   -3.140099    2.877592
 H          -0.957113   -2.193152    3.113958
 H          -2.251708   -2.109252    4.306483
 H          -2.485782    1.205250    2.671927
 H          -2.356966    0.332496    4.204767
 H          -1.009615    0.325658    3.047539
 H          -4.336857   -0.969476    3.885420
 H          -4.700713   -0.133121    2.380569
 H          -4.662771   -1.909593    2.421396
 C          -3.515592   -0.298148   -0.427361
 C          -3.711100    1.172396   -0.017552
 C          -2.973508   -0.301635   -1.863650
 C          -4.872543   -1.016514   -0.465084
 H          -4.088314    1.293337    1.001315
 H          -2.772812    1.725068   -0.105619
 H          -4.437865    1.641429   -0.692415
 H          -2.861723   -1.321225   -2.246850
 H          -3.681626    0.223330   -2.517736
 H          -2.008896    0.209288   -1.928967
 H          -5.543531   -0.438412   -1.114490
 H          -4.779874   -2.018043   -0.891400
 H          -5.349014   -1.103116    0.510618

102
Adduct of 2 and Rea, AD2a#2
C       1.112412   -1.158313  -0.489619
 C       1.208055   -0.451576  -1.723098
 C       2.373429    0.242115  -2.028189
 C       3.478971    0.261487  -1.179831
 C       3.373093   -0.406754   0.032315
 C       2.225694   -1.121045   0.393076
 C       0.085355   -2.263531  -0.355072
 C       0.496998   -3.493966  -0.919495
 C      -0.317775   -4.612732  -0.854332
 C      -1.578426   -4.520359  -0.271451
 C      -2.019281   -3.308762   0.237888
 C      -1.192272   -2.164211   0.226333
 H       2.432492    0.778269  -2.973180
 H       4.206720   -0.393741   0.725714
 H      -0.000287   -5.563756  -1.265103
 H      -2.208950   -5.401254  -0.248250
 O      -3.272077   -3.140465   0.737883
 C      -4.089716   -4.269279   0.927645
 H      -4.998833   -3.901683   1.406583
 H      -4.352297   -4.744878  -0.025908
 H      -3.609200   -5.006886   1.583127
 P      -1.726449   -0.502433   0.869531
 C       4.745279    0.968015  -1.633029
 H       4.431231    1.907039  -2.111585
 C       5.707308    1.321659  -0.497077
 H       6.522229    1.946964  -0.877219
 H       5.201842    1.858852   0.311215
 H       6.161602    0.420263  -0.068442
 C       5.459899    0.125156  -2.701882
 H       5.786049   -0.829906  -2.273312
 H       4.798006   -0.094800  -3.546117
 H       6.344149    0.648074  -3.083788
 Pd      0.171681    0.835770   0.484258
 C       0.110452   -0.519681  -2.770679
 C       0.588248   -1.274058  -4.019108
 C      -0.426270    0.872380  -3.125594
 H      -0.713837   -1.098526  -2.347182
 H       0.963615   -2.266140  -3.749934
 H      -0.233231   -1.392043  -4.735175
 H       1.398277   -0.734138  -4.523275
 H      -0.789977    1.383197  -2.227554
 H       0.351069    1.506071  -3.566902
 H      -1.247953    0.796727  -3.848185
 C       2.270885   -1.956829   1.663017
 C       2.753195   -1.163231   2.883671
 C       3.150848   -3.201602   1.467120
 H       1.255501   -2.305225   1.864277
 H       2.232101   -0.209482   2.992521
 H       2.590076   -1.747634   3.796454
 H       3.824902   -0.944970   2.822084
 H       2.799140   -3.813319   0.633032
 H       4.187312   -2.912066   1.257457
 H       3.148644   -3.813889   2.376508
 O       1.718619   -3.491023  -1.522107
 C       2.183769   -4.687731  -2.096988
 H       1.516089   -5.037872  -2.895520
 H       3.160654   -4.454343  -2.521197
 H       2.296529   -5.479641  -1.344140
 C       1.502893    3.731645  -1.349070
 C       2.140380    3.118541  -0.314845
 C       1.389896    2.660702   0.811605
 C      -0.007009    2.949834   0.924066
 C      -0.620469    3.652485  -0.163548
 C       0.100481    3.981105  -1.285773
 H       2.042392    4.057520  -2.231839
 H       3.211289    2.966894  -0.323465
 H      -0.459830    3.017346   1.907009
 H      -1.666204    3.915985  -0.065798
 N       2.133923    2.341939   2.026029
 O       1.507238    2.196636   3.073955
 O       3.351411    2.225393   1.949556
 O      -0.409746    4.582540  -2.391143
 C      -1.800801    4.797201  -2.432463
 H      -2.123336    5.505737  -1.658083
 H      -2.013414    5.219374  -3.415440
 H      -2.351432    3.854816  -2.310681
 C      -3.372192   -0.038794  -0.005060
 C      -3.330620    1.491475  -0.167599
 C      -3.390376   -0.657150  -1.410114
 C      -4.686460   -0.407466   0.697735
 H      -3.251133    2.008642   0.794375
 H      -2.474197    1.795556  -0.773650
 H      -4.250407    1.832161  -0.661869
 H      -3.469122   -1.746748  -1.378238
 H      -4.261666   -0.271397  -1.955103
 H      -2.501842   -0.384650  -1.982829
 H      -5.520197   -0.058367   0.074144
 H      -4.789221   -1.484028   0.825366
 H      -4.792815    0.076256   1.671908
 C      -2.020211   -0.659128   2.747526
 C      -0.653844   -0.962359   3.378316
 C      -2.456514    0.732047   3.243037
 C      -2.999741   -1.724118   3.261812
 H      -0.296928   -1.957150   3.094993
 H       0.096639   -0.221071   3.092478
 H      -0.749088   -0.942619   4.471460
 H      -3.448681    1.020123   2.884425
 H      -2.494166    0.724061   4.339413
 H      -1.737942    1.498669   2.938968
 H      -3.059959   -1.632122   4.354436
 H      -4.008473   -1.617544   2.863341
 H      -2.645546   -2.731440   3.031439

102
Transition state 2a, TS2a
C          0.749718   -2.302168   -0.426209
 C          1.052942   -1.900787   -1.754117
 C          2.261351   -1.251034   -2.009344
 C          3.206286   -1.014012   -1.018660
 C          2.914228   -1.449968    0.271309
 C          1.716435   -2.079883    0.590323
 C         -0.358391   -3.302854   -0.189860
 C          0.053514   -4.650537   -0.322149
 C         -0.839697   -5.689956   -0.120233
 C         -2.171740   -5.413648    0.171259
 C         -2.603634   -4.099346    0.257661
 C         -1.705582   -3.019165    0.106572
 H          2.469269   -0.911212   -3.020685
 H          3.631639   -1.273188    1.065328
 H         -0.526801   -6.723954   -0.204230
 H         -2.861821   -6.238685    0.301510
 O         -3.909132   -3.776479    0.450852
 C         -4.816928   -4.788208    0.813157
 H         -5.764463   -4.283693    1.009981
 H         -4.959755   -5.515575    0.003888
 H         -4.490498   -5.311832    1.720843
 P         -2.231801   -1.238510    0.207726
 C          4.491956   -0.294080   -1.384292
 H          4.191390    0.566186   -1.996366
 C          5.262819    0.252923   -0.182880
 H          6.112230    0.852383   -0.527685
 H          4.621774    0.888774    0.434214
 H          5.666076   -0.555306    0.440485
 C          5.390217   -1.203757   -2.237052
 H          5.702678   -2.082635   -1.659783
 H          4.870014   -1.559897   -3.132525
 H          6.291667   -0.668747   -2.557138
 Pd        -0.259614    0.001491   -0.279465
 C          0.170468   -2.281315   -2.931941
 C          0.849228   -3.373873   -3.771242
 C         -0.209046   -1.075688   -3.799120
 H         -0.749805   -2.712959   -2.530170
 H          1.114476   -4.233786   -3.148851
 H          0.181892   -3.711883   -4.572554
 H          1.768743   -2.995434   -4.232616
 H         -0.666347   -0.283758   -3.197116
 H          0.667553   -0.639338   -4.289142
 H         -0.914761   -1.378151   -4.581855
 C          1.507934   -2.562630    2.016337
 C          1.790266   -1.460070    3.046504
 C          2.361893   -3.802122    2.321629
 H          0.459817   -2.856482    2.118051
 H          1.321201   -0.516577    2.755330
 H          1.407167   -1.751445    4.031195
 H          2.865379   -1.276682    3.151826
 H          2.125577   -4.621135    1.638360
 H          3.428136   -3.571830    2.212484
 H          2.190729   -4.141548    3.349897
 O          1.358343   -4.840434   -0.661743
 C          1.826101   -6.158266   -0.818241
 H          1.288330   -6.685062   -1.617844
 H          2.878221   -6.067972   -1.089440
 H          1.741631   -6.729602    0.116050
 C         -1.999366    3.808394    0.318081
 C         -1.263081    2.872998   -0.387340
 C         -0.337523    2.069707    0.284506
 C         -0.064856    2.298668    1.629842
 C         -0.800396    3.240027    2.346375
 C         -1.784270    3.986876    1.692538
 H         -2.740417    4.429448   -0.174819
 H         -1.394981    2.754251   -1.457267
 H          0.740049    1.752923    2.111660
 H         -0.586034    3.389146    3.398317
 N          1.088112    1.526105   -0.663815
 O          2.146130    1.561336   -0.028572
 O          1.014340    1.789289   -1.875205
 O         -2.562170    4.922978    2.290629
 C         -2.388710    5.142661    3.671491
 H         -1.378221    5.506597    3.897835
 H         -3.116100    5.906285    3.949479
 H         -2.582678    4.230014    4.250346
 C         -3.665958   -0.963435   -1.036582
 C         -3.515816    0.486671   -1.535645
 C         -3.471050   -1.899484   -2.237372
 C         -5.102273   -1.143376   -0.522085
 H         -3.602292    1.217675   -0.726279
 H         -2.546015    0.642450   -2.017575
 H         -4.303427    0.699170   -2.270380
 H         -3.598085   -2.950604   -1.965727
 H         -4.221269   -1.655085   -3.000102
 H         -2.489663   -1.769423   -2.696080
 H         -5.791815   -0.925829   -1.348227
 H         -5.286930   -2.163192   -0.188788
 H         -5.351240   -0.454614    0.288009
 C         -2.842751   -0.896203    1.977525
 C         -1.603370   -0.985833    2.879018
 C         -3.333613    0.563030    2.008072
 C         -3.912074   -1.817941    2.577797
 H         -1.193604   -1.999872    2.901002
 H         -0.820965   -0.299887    2.547438
 H         -1.881408   -0.716961    3.906377
 H         -4.289383    0.698986    1.496247
 H         -3.478017    0.865907    3.052972
 H         -2.604289    1.244284    1.563838
 H         -4.157696   -1.446534    3.581817
 H         -4.833828   -1.845112    1.996415
 H         -3.541282   -2.840754    2.683042

102
Product 2a, PRD2a
C        0.654077   -2.214978   -0.608822
 C        0.962684   -1.842101   -1.943884
 C        2.236280   -1.354283   -2.242160
 C        3.237766   -1.264595   -1.288356
 C        2.925316   -1.622137    0.024797
 C        1.672219   -2.091797    0.383976
 C       -0.463062   -3.205855   -0.385560
 C       -0.055947   -4.550046   -0.567785
 C       -0.958748   -5.589936   -0.422004
 C       -2.294512   -5.312872   -0.151517
 C       -2.720275   -4.000519   -0.018931
 C       -1.806838   -2.922834   -0.088670
 H        2.457149   -1.052691   -3.262056
 H        3.687172   -1.524464    0.792845
 H       -0.652129   -6.622205   -0.542089
 H       -2.995094   -6.135580   -0.075577
 O       -4.029405   -3.679858    0.139802
 C       -4.953366   -4.699352    0.437321
 H       -5.904780   -4.197186    0.620516
 H       -5.072124   -5.396432   -0.401425
 H       -4.658641   -5.254986    1.336642
 P       -2.311484   -1.149425    0.158292
 C        4.626142   -0.788705   -1.665909
 H        4.607880   -0.564749   -2.740171
 C        5.008603    0.500155   -0.927592
 H        5.977851    0.863968   -1.288447
 H        4.254209    1.276628   -1.076491
 H        5.092710    0.326752    0.151100
 C        5.665871   -1.894669   -1.436474
 H        5.745888   -2.143556   -0.371602
 H        5.402460   -2.809709   -1.978395
 H        6.654382   -1.565172   -1.775595
 Pd      -0.272923    0.048859   -0.213113
 C       -0.860252    1.865917    0.467965
 C       -0.584650    2.211446    1.789016
 C       -1.398940    2.855316   -0.360179
 C       -0.917587    3.465135    2.307971
 H       -0.089595    1.506353    2.449979
 C       -1.735308    4.107905    0.137249
 H       -1.546156    2.666081   -1.418057
 C       -1.511720    4.416625    1.480784
 H       -0.692766    3.679916    3.346926
 H       -2.156633    4.871390   -0.509580
 N        1.431939    1.154458   -0.480066
 O        1.674413    1.606577   -1.599184
 O        2.197236    1.332392    0.465074
 C       -0.000492   -2.078599   -3.092284
 C        0.534873   -3.165547   -4.035352
 C       -0.309853   -0.781399   -3.849295
 H       -0.932685   -2.460101   -2.670444
 H        0.755849   -4.084682   -3.483346
 H       -0.204807   -3.393429   -4.811127
 H        1.456017   -2.840975   -4.531910
 H       -0.684251   -0.009827   -3.167494
 H        0.585299   -0.374489   -4.330638
 H       -1.060101   -0.961262   -4.628378
 C        1.430170   -2.505146    1.823567
 C        1.790551   -1.377408    2.801784
 C        2.185089   -3.793585    2.179043
 H        0.363173   -2.712443    1.926967
 H        1.419610   -0.410124    2.450671
 H        1.371212   -1.587141    3.792523
 H        2.876123   -1.280172    2.914421
 H        1.877505   -4.624020    1.537849
 H        3.265575   -3.656185    2.056800
 H        1.994849   -4.069016    3.222716
 O        1.249976   -4.732181   -0.899730
 C        1.725041   -6.046205   -1.068830
 H        1.209341   -6.559126   -1.891515
 H        2.783361   -5.948018   -1.311057
 H        1.618046   -6.634243   -0.147530
 O       -1.888366    5.664585    1.877987
 C       -1.625205    6.032559    3.209316
 H       -0.550196    6.004084    3.432335
 H       -1.987899    7.055909    3.319631
 H       -2.155254    5.385066    3.921450
 C       -3.740941   -0.766737   -1.064104
 C       -3.587725    0.710749   -1.456029
 C       -3.558623   -1.606712   -2.336177
 C       -5.176991   -0.979068   -0.558226
 H       -3.648001    1.385072   -0.597897
 H       -2.627698    0.884148   -1.948257
 H       -4.385644    0.980648   -2.159259
 H       -3.681711   -2.676783   -2.153153
 H       -4.318695   -1.300390   -3.065509
 H       -2.585169   -1.433645   -2.795390
 H       -5.860991   -0.689139   -1.365876
 H       -5.372780   -2.020113   -0.311327
 H       -5.423255   -0.355550    0.302594
 C       -2.922476   -0.984065    1.957942
 C       -1.681679   -1.150013    2.848352
 C       -3.490018    0.433644    2.158079
 C       -3.959546   -2.003542    2.452256
 H       -1.320434   -2.182480    2.828390
 H       -0.864724   -0.491918    2.548949
 H       -1.947786   -0.913015    3.885846
 H       -4.452655    0.572541    1.662196
 H       -3.654867    0.590149    3.231376
 H       -2.806786    1.209547    1.813718
 H       -4.191438   -1.759858    3.497215
 H       -4.891723   -1.976905    1.887896
 H       -3.566720   -3.023033    2.431034

27
Pd0(PMe3)2, 3
Pd        0.000075    0.000114   -0.000203
 P         2.293408   -0.077388    0.049546
 P        -2.293264    0.077602   -0.049820
 C         3.167982    1.348174    0.827178
 H         4.256543    1.218081    0.802061
 H         2.902889    2.268466    0.298586
 H         2.841333    1.451194    1.866077
 C         3.168162   -0.176181   -1.571199
 H         4.256730   -0.208351   -1.442754
 H         2.841778   -1.073170   -2.105544
 H         2.902780    0.693001   -2.180079
 C         3.069305   -1.489479    0.947196
 H         4.164179   -1.437703    0.914599
 H         2.739159   -1.481704    1.990072
 H         2.739555   -2.430454    0.497223
 C        -3.069271    1.502837   -0.926328
 H        -4.164143    1.450230   -0.894972
 H        -2.740011    2.437011   -0.462056
 H        -2.738692    1.510920   -1.969066
 C        -3.168760    0.151600    1.571863
 H        -4.257283    0.185220    1.443427
 H        -2.903265   -0.726532    2.167715
 H        -2.843022    1.040593    2.119803
 C        -3.167057   -1.336334   -0.849279
 H        -4.255663   -1.206915   -0.822762
 H        -2.839874   -1.423641   -1.889454
 H        -2.901962   -2.264404   -0.334462

45
Most stable adduct of 3 and Rea, AD3a#1
Pd       -0.203518    0.089431   -0.144852
 P        -2.527007   -0.211839    0.009933
 P         0.573118    2.263660    0.286315
 C        -3.508961    1.216038    0.644580
 H        -3.404539    2.057458   -0.048194
 H        -4.572687    0.972380    0.749739
 H        -3.113808    1.528059    1.616279
 C        -3.457999   -0.615269   -1.527687
 H        -4.539532   -0.619482   -1.348772
 H        -3.226298    0.116037   -2.307606
 H        -3.155457   -1.605891   -1.877033
 C        -3.086393   -1.564708    1.125102
 H        -2.682934   -1.405265    2.129754
 H        -4.179631   -1.623191    1.180581
 H        -2.692841   -2.508984    0.738302
 C        -0.475432    3.531690    1.119932
 H        -1.404304    3.665339    0.557116
 H        -0.738903    3.179121    2.122216
 H         0.033996    4.498664    1.205762
 C         2.127812    2.387540    1.267627
 H         2.900530    1.801075    0.761291
 H         2.466802    3.424499    1.376729
 H         1.969214    1.956591    2.261055
 C         1.063282    3.156711   -1.250196
 H         1.515954    4.131935   -1.036386
 H         1.780769    2.537109   -1.796757
 H         0.186495    3.298121   -1.889121
 C         2.042021   -0.792810   -2.916008
 C         0.941989   -1.640446   -3.160777
 C         0.226422   -2.167404   -2.117643
 C         0.525373   -1.869605   -0.744641
 C         1.647130   -1.016297   -0.501090
 C         2.390675   -0.500837   -1.610763
 H         2.596788   -0.397124   -3.757318
 H         0.653237   -1.884550   -4.175981
 H         0.191110   -2.571040    0.011591
 H         2.157806   -1.030005    0.458158
 N        -0.895274   -3.025157   -2.403005
 O        -1.556282   -3.435721   -1.446962
 O        -1.158816   -3.296387   -3.569662
 O         3.448835    0.263330   -1.254756
 C         4.270072    0.788055   -2.277162
 H         5.058466    1.347098   -1.772440
 H         4.715932   -0.013412   -2.877918
 H         3.706265    1.462917   -2.933374

45
Adduct of 3 and Rea, AD3a#2
Pd       0.073346   -0.111808    0.088131
 P       -1.889540   -1.285910   -0.229014
 P        1.627750    1.528429    0.477584
 C       -3.374861   -0.190262   -0.207471
 H       -3.275696    0.572447   -0.985285
 H       -4.297977   -0.758899   -0.373454
 H       -3.434800    0.319499    0.758482
 C       -2.148673   -2.174857   -1.823153
 H       -3.151746   -2.613910   -1.880474
 H       -2.015231   -1.473711   -2.652714
 H       -1.404981   -2.970606   -1.913751
 C       -2.396215   -2.569625    0.991606
 H       -2.413585   -2.126090    1.991482
 H       -3.389976   -2.969485    0.757154
 H       -1.672319   -3.388507    0.992259
 C        0.880105    3.147875    0.951894
 H        0.208748    3.482781    0.155963
 H        0.284601    3.018325    1.860153
 H        1.645997    3.913548    1.126543
 C        2.849614    1.318727    1.845999
 H        3.449783    0.424633    1.656023
 H        3.508516    2.190789    1.940742
 H        2.315742    1.167566    2.788977
 C        2.745998    2.074940   -0.886620
 H        3.334932    2.952476   -0.592027
 H        3.428606    1.267302   -1.164978
 H        2.145468    2.327926   -1.765576
 C        2.109344   -2.936175   -0.015728
 C        2.152731   -2.418753   -1.309353
 C        3.106672   -2.671683    0.908861
 C        3.220003   -1.622748   -1.673553
 H        1.349653   -2.631445   -2.002890
 C        4.186398   -1.878824    0.539516
 H        3.032142   -3.084457    1.907339
 C        4.237741   -1.342417   -0.751468
 H        3.279369   -1.182618   -2.662482
 H        4.967356   -1.680531    1.263798
 N        0.979271   -3.758618    0.382894
 O        0.206014   -4.131407   -0.492019
 O        0.858687   -4.039241    1.566172
 O        5.217419   -0.527939   -1.200144
 C        6.214492   -0.108557   -0.290392
 H        6.807247   -0.956658    0.073045
 H        6.859963    0.569003   -0.849136
 H        5.774430    0.424975    0.561164

45
Transition state 3a, TS3a
Pd        -0.009141    0.025623   -0.064799
 P         -2.369906   -0.242199   -0.065466
 P          0.728700    2.229456    0.357437
 C         -3.519852    1.168541    0.216042
 H         -3.354784    1.931050   -0.551782
 H         -4.568524    0.852182    0.182197
 H         -3.315401    1.619547    1.192019
 C         -3.000582   -0.951687   -1.638406
 H         -4.059087   -1.225894   -1.566333
 H         -2.869366   -0.223726   -2.444868
 H         -2.401085   -1.833491   -1.884074
 C         -2.946663   -1.472896    1.170511
 H         -2.773918   -1.087846    2.180095
 H         -4.010574   -1.705056    1.048029
 H         -2.350165   -2.382009    1.048722
 C         -0.442671    3.542071    0.901823
 H         -1.233218    3.653175    0.153130
 H         -0.911072    3.242610    1.844562
 H          0.056159    4.507811    1.041701
 C          2.059511    2.355935    1.621726
 H          2.885620    1.702004    1.324535
 H          2.427013    3.382593    1.731518
 H          1.683098    2.001354    2.586187
 C          1.538062    3.023673   -1.092557
 H          1.942508    4.011938   -0.846176
 H          2.351562    2.376172   -1.434696
 H          0.816172    3.122603   -1.908819
 C          1.887261   -0.999770   -0.272732
 C          2.614251   -0.627632   -1.408352
 C          2.540280   -1.241341    0.930148
 C          3.973874   -0.392309   -1.303420
 H          2.102726   -0.531780   -2.360899
 C          3.911040   -1.013041    1.040832
 H          1.974222   -1.619679    1.775527
 C          4.629225   -0.574550   -0.075916
 H          4.562603   -0.089037   -2.163386
 H          4.402719   -1.196896    1.989225
 N          0.400546   -1.957797   -0.547860
 O          0.194147   -2.202197   -1.747417
 O          0.155233   -2.769545    0.357881
 O          5.961418   -0.323641   -0.082399
 C          6.678192   -0.512917    1.116224
 H          6.623430   -1.554316    1.458306
 H          7.715622   -0.263551    0.890318
 H          6.311943    0.148728    1.912267

45
Product 3a, PRD3a
Pd       -0.024906    0.010971    0.026193
 P        -2.391276   -0.360557    0.043555
 P         0.248727    2.267072   -0.329786
 C        -2.911057   -1.155903    1.611902
 H        -2.853738   -0.425230    2.424558
 H        -3.934250   -1.540219    1.541980
 H        -2.217582   -1.968755    1.842765
 C        -3.683601    0.933135   -0.166039
 H        -4.680416    0.482870   -0.107985
 H        -3.596441    1.689604    0.618888
 H        -3.577286    1.424607   -1.136952
 C        -2.868121   -1.578840   -1.240626
 H        -2.183901   -2.429838   -1.189335
 H        -3.901554   -1.915246   -1.105445
 H        -2.761644   -1.122597   -2.229589
 C        -1.228000    3.332428   -0.580690
 H        -1.789868    2.989937   -1.453961
 H        -1.881055    3.281462    0.294519
 H        -0.930557    4.374486   -0.739226
 C         1.112438    3.139729    1.030151
 H         2.096695    2.686417    1.170907
 H         1.225235    4.204467    0.800431
 H         0.546283    3.027649    1.959519
 C         1.258484    2.687349   -1.799971
 H         1.359264    3.772683   -1.905567
 H         2.246573    2.232662   -1.695585
 H         0.786636    2.278728   -2.698460
 C         2.023111   -0.025134    0.079308
 C         2.777022   -0.283720   -1.073676
 C         2.714298    0.111067    1.281647
 C         4.162616   -0.372293   -1.029384
 H         2.276040   -0.432335   -2.027622
 C         4.108986    0.024890    1.347389
 H         2.167371    0.275308    2.207672
 C         4.838544   -0.213716    0.183808
 H         4.742366   -0.578641   -1.924018
 H         4.600187    0.133580    2.308307
 N         0.121583   -2.028591    0.355935
 O         0.157324   -2.791623   -0.610417
 O         0.138688   -2.453863    1.511687
 O         6.196271   -0.312355    0.125247
 C         6.911276   -0.215887    1.332411
 H         7.963287   -0.348975    1.075054
 H         6.778276    0.766761    1.805955
 H         6.612533   -0.997454    2.043574

66
Pd0(Me-BrettPhos),4
C        0.836775   -2.300608   -0.647543
 C        1.121425   -1.665341   -1.893208
 C        2.406393   -1.127226   -2.099265
 C        3.421605   -1.232301   -1.155537
 C        3.125689   -1.869292    0.053455
 C        1.867633   -2.391963    0.331630
 C       -0.393029   -3.165414   -0.485116
 C       -0.232440   -4.519374   -0.849964
 C       -1.279886   -5.414987   -0.704935
 C       -2.498156   -4.983874   -0.183083
 C       -2.669412   -3.657438    0.187783
 C       -1.620851   -2.722205    0.032170
 H        2.621407   -0.648054   -3.052094
 H        3.901954   -1.952670    0.811180
 H       -1.170750   -6.456818   -0.982522
 H       -3.297810   -5.706667   -0.073483
 O       -3.834068   -3.187642    0.720144
 C       -4.897770   -4.087357    0.916441
 H       -5.706809   -3.503088    1.357136
 H       -5.242313   -4.521188   -0.031334
 H       -4.620376   -4.895965    1.605187
 P       -1.796779   -0.922932    0.496660
 C        4.798667   -0.655038   -1.421452
 H        4.775189   -0.201814   -2.421415
 C        5.145143    0.454699   -0.419106
 H        6.111487    0.912021   -0.661163
 H        4.380446    1.238388   -0.424022
 H        5.210079    0.056067    0.600101
 C        5.878523   -1.745314   -1.431352
 H        5.957207   -2.230182   -0.451168
 H        5.647070   -2.519357   -2.170213
 H        6.859084   -1.318511   -1.672000
 Pd       0.182313   -0.156092   -0.246437
 C        0.142676   -1.740988   -3.060335
 C        0.623878   -2.777644   -4.086127
 C       -0.106227   -0.382079   -3.722660
 H       -0.816720   -2.087449   -2.661489
 H        0.796260   -3.745652   -3.606717
 H       -0.117865   -2.906536   -4.883138
 H        1.565773   -2.457507   -4.547659
 H       -0.470558    0.344702   -2.986787
 H        0.805016    0.022598   -4.177980
 H       -0.856457   -0.478415   -4.516073
 C        1.612509   -3.048260    1.679615
 C        1.817002   -2.051627    2.828246
 C        2.468103   -4.308094    1.862818
 H        0.563782   -3.360409    1.711005
 H        1.199729   -1.159011    2.675207
 H        1.545793   -2.507954    3.787704
 H        2.862077   -1.727377    2.896591
 H        2.292036   -5.014972    1.045904
 H        3.537027   -4.063942    1.871377
 H        2.230597   -4.803310    2.811572
 O        0.995676   -4.863122   -1.331870
 C        1.208297   -6.199835   -1.714290
 H        0.533367   -6.499621   -2.527271
 H        2.239152   -6.249807   -2.066630
 H        1.081863   -6.887842   -0.867498
 C       -3.365978   -0.417117   -0.333583
 H       -4.225007   -1.016877   -0.027259
 H       -3.541546    0.637670   -0.100378
 H       -3.224837   -0.501354   -1.415412
 C       -2.297626   -1.020696    2.271709
 H       -2.479903   -0.003296    2.631971
 H       -3.189724   -1.633168    2.422156
 H       -1.464256   -1.437019    2.845676

84
Most stable adduct of 4 and Rea, AD4a#1
C         0.706501   -2.144078   -0.448104
 C         0.992342   -1.548647   -1.703304
 C         2.281419   -1.062583   -1.949379
 C         3.296969   -1.136012   -1.003917
 C         2.980504   -1.651488    0.252671
 C         1.714022   -2.148495    0.553523
 C        -0.466644   -3.085394   -0.313421
 C        -0.230855   -4.411728   -0.735716
 C        -1.235600   -5.362971   -0.641801
 C        -2.485357   -5.018907   -0.126288
 C        -2.729591   -3.719457    0.295382
 C        -1.720093   -2.738199    0.201799
 H         2.501601   -0.635632   -2.925793
 H         3.750044   -1.695646    1.019433
 H        -1.069944   -6.385180   -0.961464
 H        -3.249909   -5.784126   -0.063931
 O        -3.921744   -3.313789    0.814509
 C        -4.957027   -4.260225    0.937441
 H        -5.802439   -3.725804    1.372244
 H        -5.250247   -4.666667   -0.039121
 H        -4.670432   -5.085274    1.602347
 P        -1.941555   -0.988117    0.731334
 C         4.710900   -0.705391   -1.344398
 H         4.665449   -0.187430   -2.311855
 C         5.302342    0.271489   -0.321250
 H         6.292790    0.610595   -0.646957
 H         4.655018    1.143970   -0.201663
 H         5.427511   -0.204634    0.658283
 C         5.616085   -1.934366   -1.515977
 H         5.696155   -2.487565   -0.572582
 H         5.214959   -2.617961   -2.271627
 H         6.626831   -1.636748   -1.818772
 Pd        0.056093    0.073654    0.256277
 C        -0.038042   -1.549020   -2.823570
 C         0.385801   -2.503673   -3.948498
 C        -0.314527   -0.139068   -3.355441
 H        -0.978849   -1.926652   -2.409596
 H         0.574744   -3.506559   -3.553505
 H        -0.395579   -2.568799   -4.714111
 H         1.305009   -2.154216   -4.433415
 H        -0.658483    0.519840   -2.550962
 H         0.585402    0.312612   -3.790179
 H        -1.082343   -0.170380   -4.137247
 C         1.458011   -2.769891    1.917969
 C         1.740677   -1.781438    3.055561
 C         2.255554   -4.070382    2.084047
 H         0.395684   -3.028504    1.974861
 H         1.147477   -0.868852    2.926392
 H         1.488003   -2.230600    4.023010
 H         2.798274   -1.494678    3.088599
 H         2.028712   -4.769538    1.273057
 H         3.334218   -3.874478    2.066117
 H         2.016276   -4.552233    3.038835
 O         1.016602   -4.669235   -1.219775
 C         1.300087   -5.971547   -1.670243
 H         0.643026   -6.263101   -2.500588
 H         2.332663   -5.947833   -2.020098
 H         1.209103   -6.708721   -0.861228
 C         0.634120    3.026153   -1.830039
 C        -0.647317    3.260239   -1.303371
 C        -0.966778    2.839793   -0.036318
 C        -0.034824    2.130451    0.795582
 C         1.272479    1.906000    0.261577
 C         1.576321    2.366719   -1.053525
 H         0.861950    3.367222   -2.831812
 H        -1.400829    3.765923   -1.895401
 H        -0.203520    2.141838    1.867115
 H         2.113873    1.675111    0.909719
 N        -2.303004    3.035882    0.455507
 O        -2.579582    2.561123    1.559330
 O        -3.114814    3.637492   -0.242342
 O         2.847991    2.141111   -1.439367
 C         3.226933    2.479729   -2.754166
 H         4.273204    2.185846   -2.848552
 H         2.624092    1.933115   -3.490106
 H         3.134039    3.557688   -2.933832
 C        -3.448654   -0.416640   -0.154152
 H        -3.221235   -0.318251   -1.219798
 H        -4.291858   -1.096373   -0.015761
 H        -3.703964    0.573546    0.235891
 C        -2.507879   -1.097373    2.476780
 H        -2.684005   -0.074246    2.823061
 H        -3.418249   -1.690911    2.584451
 H        -1.707819   -1.532733    3.083405

84
Adduct of 4 and Rea, AD4a#2
C       1.137406   -1.225830   -0.508299
 C       1.181987   -0.519578   -1.740372
 C       2.332486    0.178222   -2.076024
 C       3.456295    0.218197   -1.243748
 C       3.373388   -0.412673   -0.011682
 C       2.235465   -1.138326    0.378553
 C       0.102238   -2.308227   -0.331037
 C       0.422028   -3.554666   -0.912547
 C      -0.469474   -4.613304   -0.827187
 C      -1.694478   -4.453117   -0.179561
 C      -2.026357   -3.231118    0.386964
 C      -1.124468   -2.147486    0.321722
 H       2.366106    0.715267   -3.022052
 H       4.209933   -0.361186    0.677061
 H      -0.236559   -5.576844   -1.265138
 H      -2.373008   -5.296834   -0.136108
 O      -3.211091   -2.998318    1.020082
 C      -4.131536   -4.058188    1.132194
 H      -4.987304   -3.655714    1.675559
 H      -4.463322   -4.410738    0.146974
 H      -3.708835   -4.900439    1.694728
 P      -1.465118   -0.494863    1.054624
 C       4.705533    0.932188   -1.733107
 H       4.375300    1.884647   -2.173283
 C       5.718527    1.252369   -0.632840
 H       6.527337    1.870487   -1.037045
 H       5.256562    1.785938    0.203226
 H       6.174809    0.336569   -0.237712
 C       5.371271    0.115757   -2.852996
 H       5.715036   -0.849507   -2.462738
 H       4.674051   -0.083618   -3.673444
 H       6.238501    0.648148   -3.259900
 Pd      0.412682    0.794960    0.750760
 C       0.003757   -0.537559   -2.701265
 C       0.374797   -1.220965   -4.023343
 C      -0.556050    0.873725   -2.922138
 H      -0.795517   -1.130469   -2.244593
 H       0.765153   -2.227261   -3.839829
 H      -0.500952   -1.298558   -4.677920
 H       1.144880   -0.654681   -4.560031
 H      -0.855960    1.317600   -1.966276
 H       0.187396    1.542629   -3.369906
 H      -1.426385    0.842752   -3.589095
 C       2.275077   -1.938856    1.673799
 C       2.577616   -1.062737    2.894480
 C       3.277282   -3.095659    1.549524
 H       1.283605   -2.378963    1.825872
 H       1.815729   -0.284908    3.017900
 H       2.595494   -1.673637    3.804696
 H       3.547622   -0.561468    2.809670
 H       3.050213   -3.713799    0.675156
 H       4.298979   -2.714503    1.436899
 H       3.249668   -3.727915    2.444388
 O       1.626096   -3.625104   -1.543650
 C       2.006068   -4.853096   -2.116326
 H       1.307756   -5.164198   -2.904688
 H       2.990725   -4.686638   -2.553974
 H       2.074658   -5.645538   -1.359168
 C       1.481536    3.642104   -1.259679
 C       2.217867    3.107247   -0.247832
 C       1.570910    2.674025    0.950094
 C       0.169636    2.894600    1.143374
 C      -0.555850    3.504150    0.066194
 C       0.074184    3.822187   -1.111953
 H       1.942900    3.951479   -2.191222
 H       3.291709    3.000131   -0.327290
 H      -0.225136    2.969847    2.150823
 H      -1.611448    3.697592    0.216557
 N       2.409861    2.444234    2.122640
 O       1.870224    2.387497    3.222760
 O       3.618293    2.313508    1.954792
 O      -0.536964    4.339529   -2.208960
 C      -1.938227    4.466869   -2.174915
 H      -2.260154    5.186852   -1.410936
 H      -2.234496    4.832122   -3.159150
 H      -2.419680    3.498178   -1.983884
 C      -3.051325    0.015498    0.270432
 H      -2.878913    0.167817   -0.799401
 H      -3.842934   -0.723125    0.415056
 H      -3.352587    0.974329    0.704835
 C      -1.953156   -0.854707    2.792608
 H      -2.801318   -1.538955    2.857453
 H      -1.090829   -1.283676    3.311510
 H      -2.196635    0.094737    3.279495

84
Transition state 4a, TS4a
 C         0.835721   -2.417253   -0.527378
 C         1.094275   -1.892238   -1.814989
 C         2.322468   -1.281187   -2.059308
 C         3.305000   -1.165512   -1.079393
 C         3.018483   -1.653890    0.192773
 C         1.805098   -2.273798    0.492494
 C        -0.312951   -3.373235   -0.337176
 C        -0.036357   -4.724998   -0.637912
 C        -1.027900   -5.686273   -0.510477
 C        -2.308996   -5.327826   -0.090365
 C        -2.596824   -4.003409    0.204886
 C        -1.597579   -3.014015    0.087353
 H         2.520060   -0.868882   -3.045734
 H         3.759042   -1.548365    0.980443
 H        -0.828801   -6.727713   -0.734753
 H        -3.063027   -6.101039   -0.004007
 O        -3.825664   -3.577438    0.612830
 C        -4.860864   -4.526552    0.718875
 H        -5.744910   -3.973135    1.038016
 H        -5.064220   -5.008114   -0.246187
 H        -4.626925   -5.295723    1.466022
 P        -1.898278   -1.242197    0.455044
 C         4.650646   -0.549325   -1.411202
 H         4.537228   -0.035174   -2.374067
 C         5.105237    0.492601   -0.383939
 H         6.025618    0.978365   -0.728013
 H         4.334550    1.251476   -0.230325
 H         5.321567    0.029670    0.586262
 C         5.706247   -1.651790   -1.586416
 H         5.853579   -2.194142   -0.644499
 H         5.401484   -2.377545   -2.348263
 H         6.669987   -1.221842   -1.882807
 Pd        0.051481   -0.011735    0.142618
 C         0.083271   -2.025826   -2.943194
 C         0.606999   -2.973415   -4.030556
 C        -0.310960   -0.659798   -3.518911
 H        -0.825951   -2.476314   -2.531711
 H         0.869767   -3.944343   -3.598405
 H        -0.150254   -3.128604   -4.807786
 H         1.503840   -2.563779   -4.509251
 H        -0.706926   -0.009361   -2.730114
 H         0.547026   -0.147106   -3.967054
 H        -1.076933   -0.777828   -4.294698
 C         1.576058   -2.839317    1.885945
 C         1.678112   -1.755155    2.966130
 C         2.534984   -4.005455    2.161407
 H         0.557597   -3.240681    1.925229
 H         0.953957   -0.953508    2.780479
 H         1.482759   -2.185346    3.955710
 H         2.671350   -1.294335    2.986522
 H         2.443464   -4.770935    1.384222
 H         3.576242   -3.662970    2.175827
 H         2.318353   -4.464129    3.133013
 O         1.232835   -4.992839   -1.049154
 C         1.561445   -6.322219   -1.373743
 H         0.949887   -6.696653   -2.205525
 H         2.608845   -6.304534   -1.676338
 H         1.445840   -6.989841   -0.509485
 C        -1.886096    3.608180   -0.409637
 C        -0.888616    2.683353   -0.665676
 C        -0.223916    2.072392    0.402890
 C        -0.483148    2.466364    1.711967
 C        -1.483903    3.399668    1.972801
 C        -2.196548    3.964524    0.910395
 H        -2.427745    4.089893   -1.217297
 H        -0.608499    2.433702   -1.683945
 H         0.107435    2.047575    2.520461
 H        -1.682053    3.686871    2.999164
 N         1.438985    1.519501    0.069169
 O         2.171265    1.492775    1.069566
 O         1.850328    1.783809   -1.067325
 O        -3.184485    4.883548    1.051626
 C        -3.504676    5.318777    2.352695
 H        -2.643609    5.792559    2.841541
 H        -4.301724    6.054423    2.237233
 H        -3.864070    4.491309    2.978681
 C        -3.330431   -0.774920   -0.599053
 H        -3.051910   -0.907492   -1.648936
 H        -4.221457   -1.366582   -0.378186
 H        -3.531704    0.288843   -0.435539
 C        -2.596380   -1.212530    2.155510
 H        -2.794899   -0.166658    2.412114
 H        -3.512028   -1.800508    2.244073
 H        -1.842912   -1.593502    2.851655

84
Product 4a, PRD4a
 C         0.758609   -2.303817   -0.676431
 C         1.110176   -1.848511   -1.974128
 C         2.407384   -1.393900   -2.200666
 C         3.372035   -1.372590   -1.197694
 C         2.995388   -1.761330    0.087147
 C         1.712816   -2.220706    0.373247
 C        -0.419238   -3.230999   -0.522025
 C        -0.169700   -4.594435   -0.787051
 C        -1.194161   -5.523263   -0.670316
 C        -2.477285   -5.122575   -0.295119
 C        -2.738161   -3.785102   -0.036148
 C        -1.704473   -2.833768   -0.150295
 H         2.675881   -1.036449   -3.190968
 H         3.721424   -1.700759    0.892865
 H        -1.018151   -6.574076   -0.868313
 H        -3.253831   -5.873749   -0.214177
 O        -3.959625   -3.308051    0.330659
 C        -5.030521   -4.220104    0.431671
 H        -5.901383   -3.630268    0.719538
 H        -5.227070   -4.712839   -0.528784
 H        -4.838445   -4.980518    1.199024
 P        -1.952612   -1.051577    0.148456
 C         4.788375   -0.920512   -1.495762
 H         4.811266   -0.606107   -2.546984
 C         5.203198    0.284881   -0.642715
 H         6.196475    0.633337   -0.949037
 H         4.487676    1.104657   -0.746588
 H         5.254706    0.021682    0.419937
 C         5.772830   -2.087596   -1.333698
 H         5.792017   -2.441277   -0.295812
 H         5.496721   -2.933931   -1.972474
 H         6.788599   -1.772408   -1.597488
 Pd        0.044071    0.005366   -0.140951
 C        -0.893248    1.709695    0.356328
 C        -0.831750    2.194125    1.660174
 C        -1.604980    2.452864   -0.592658
 C        -1.476606    3.379031    2.027372
 H        -0.254307    1.661238    2.411059
 C        -2.250933    3.631713   -0.242098
 H        -1.647884    2.119100   -1.626723
 C        -2.193103    4.100640    1.073250
 H        -1.394422    3.726668    3.051494
 H        -2.796530    4.214652   -0.977894
 N         1.743574    1.169199   -0.256949
 O         2.120624    1.616252   -1.342552
 O         2.388517    1.371812    0.773518
 C         0.122984   -1.918928   -3.128632
 C         0.580353   -2.949854   -4.169236
 C        -0.113950   -0.540611   -3.757951
 H        -0.836618   -2.265047   -2.729492
 H         0.742083   -3.926260   -3.701103
 H        -0.172053   -3.059867   -4.958388
 H         1.520644   -2.641810   -4.640198
 H        -0.465332    0.175053   -3.006138
 H         0.804256   -0.128661   -4.189054
 H        -0.862375   -0.611373   -4.555972
 C         1.373584   -2.692287    1.778522
 C         1.585868   -1.586229    2.819437
 C         2.163047   -3.960513    2.129531
 H         0.309655   -2.953325    1.795886
 H         1.000007   -0.695480    2.568567
 H         1.286371   -1.941126    3.812650
 H         2.634108   -1.274550    2.872958
 H         2.005085   -4.737828    1.375037
 H         3.237969   -3.751816    2.177190
 H         1.851867   -4.350504    3.105201
 O         1.102355   -4.904198   -1.151167
 C         1.412911   -6.253193   -1.411130
 H         0.828848   -6.645254   -2.254102
 H         2.472343   -6.270661   -1.667442
 H         1.243584   -6.881565   -0.526856
 O        -2.860435    5.262707    1.319940
 C        -2.761786    5.811944    2.611224
 H        -1.719212    6.031095    2.877688
 H        -3.330417    6.743055    2.589598
 H        -3.192149    5.144730    3.370739
 C        -3.306273   -0.542660   -0.972242
 H        -2.979086   -0.675546   -2.007682
 H        -4.208927   -1.129153   -0.790942
 H        -3.503923    0.519834   -0.804581
 C        -2.657703   -0.899178    1.829026
 H        -2.818145    0.164231    2.029133
 H        -3.594375   -1.451968    1.921433
 H        -1.928923   -1.277544    2.551874

66
Pd0(CF3-BrettPhos), 5
 C        0.869837   -2.359008   -0.605250
 C        1.109683   -1.719152   -1.856520
 C        2.368021   -1.128589   -2.077524
 C        3.396716   -1.191932   -1.143435
 C        3.140153   -1.835028    0.069805
 C        1.903959   -2.401714    0.367273
 C       -0.356409   -3.222277   -0.431249
 C       -0.207969   -4.577485   -0.787986
 C       -1.280912   -5.452504   -0.689061
 C       -2.523190   -4.998347   -0.254083
 C       -2.692958   -3.664975    0.092747
 C       -1.605338   -2.768454    0.028527
 H        2.553322   -0.643047   -3.032893
 H        3.927086   -1.885172    0.818485
 H       -1.173932   -6.497242   -0.956468
 H       -3.348573   -5.698215   -0.199407
 O       -3.868415   -3.134257    0.483408
 C       -5.009198   -3.953436    0.565861
 H       -5.818811   -3.294252    0.878534
 H       -5.254054   -4.397626   -0.407256
 H       -4.877384   -4.749112    1.310052
 P       -1.743887   -0.987056    0.486018
 C        4.746368   -0.559786   -1.425086
 H        4.694412   -0.111540   -2.426078
 C        5.054754    0.566525   -0.428854
 H        6.001240    1.058772   -0.679550
 H        4.261671    1.321630   -0.432681
 H        5.141392    0.175729    0.591641
 C        5.868617   -1.606053   -1.441343
 H        5.975974   -2.084053   -0.460593
 H        5.663156   -2.391023   -2.176383
 H        6.828344   -1.140157   -1.692019
 Pd       0.166509   -0.155979   -0.239187
 C        0.117312   -1.826996   -3.010237
 C        0.613927   -2.864024   -4.028388
 C       -0.168303   -0.480640   -3.683527
 H       -0.831814   -2.188636   -2.602256
 H        0.811009   -3.823677   -3.541265
 H       -0.131537   -3.016950   -4.817101
 H        1.544828   -2.528313   -4.500780
 H       -0.542571    0.246981   -2.953218
 H        0.726935   -0.060526   -4.156005
 H       -0.927480   -0.602872   -4.463958
 C        1.684154   -3.053310    1.723155
 C        2.031040   -2.097859    2.872326
 C        2.466521   -4.368223    1.839996
 H        0.619163   -3.288122    1.815961
 H        1.504440   -1.145444    2.758993
 H        1.741372   -2.539876    3.831901
 H        3.106712   -1.890963    2.914206
 H        2.186171   -5.061142    1.041686
 H        3.545313   -4.186731    1.763151
 H        2.273072   -4.848279    2.806045
 O        1.027741   -4.941507   -1.231885
 C        1.230822   -6.281797   -1.611343
 H        0.579042   -6.566972   -2.447871
 H        2.272117   -6.347419   -1.928001
 H        1.065357   -6.969019   -0.770989
 C       -3.387377   -0.402631   -0.269915
 C       -2.212150   -1.035683    2.318980
 F       -3.267570    0.908184   -0.546755
 F       -4.481874   -0.528550    0.489463
 F       -3.602467   -1.034432   -1.435806
 F       -3.251067   -1.782446    2.701039
 F       -2.455494    0.222860    2.722213
 F       -1.138120   -1.486476    2.996351


84
Most stable adduct of 5 and Rea, AD5a#1
 C           0.704946   -2.170970   -0.495233
 C           1.015691   -1.583312   -1.746422
 C           2.304321   -1.084766   -1.958768
 C           3.293225   -1.139654   -0.983654
 C           2.950106   -1.654966    0.265654
 C           1.682097   -2.166465    0.535227
 C          -0.468876   -3.110440   -0.373432
 C          -0.234864   -4.440402   -0.779441
 C          -1.235126   -5.395531   -0.654737
 C          -2.475436   -5.061136   -0.113525
 C          -2.722374   -3.758461    0.295898
 C          -1.724929   -2.774377    0.147211
 H           2.547128   -0.658012   -2.929347
 H           3.700250   -1.687843    1.051759
 H          -1.065518   -6.420669   -0.962771
 H          -3.231565   -5.830943   -0.015126
 O          -3.873196   -3.343065    0.861097
 C          -4.910680   -4.270333    1.076641
 H          -5.714410   -3.706635    1.549815
 H          -5.270320   -4.695245    0.131095
 H          -4.588943   -5.079248    1.744551
 P          -1.928550   -1.031701    0.642479
 C           4.709835   -0.689419   -1.284976
 H           4.691622   -0.199991   -2.267763
 C           5.242369    0.328364   -0.269483
 H           6.246325    0.662353   -0.555768
 H           4.587563    1.202082   -0.218748
 H           5.318039   -0.109613    0.732614
 C           5.644306   -1.904370   -1.385652
 H           5.703927   -2.426634   -0.423402
 H           5.283208   -2.619031   -2.132607
 H           6.658423   -1.594917   -1.663589
 Pd          0.002893    0.061820    0.244576
 C           0.011888   -1.588421   -2.889137
 C           0.447821   -2.566590   -3.988892
 C          -0.226621   -0.183694   -3.452256
 H          -0.945248   -1.939827   -2.492439
 H           0.610686   -3.566871   -3.576597
 H          -0.315781   -2.629049   -4.772222
 H           1.384523   -2.238389   -4.455016
 H          -0.555081    0.503523   -2.666126
 H           0.685260    0.227511   -3.902351
 H          -0.997335   -0.212904   -4.230280
 C           1.397045   -2.783077    1.896330
 C           1.688192   -1.803555    3.039683
 C           2.167577   -4.099237    2.067724
 H           0.329934   -3.019589    1.947264
 H           1.132333   -0.869738    2.898584
 H           1.390328   -2.241433    3.998652
 H           2.754712   -1.558011    3.102845
 H           1.934613   -4.794854    1.255279
 H           3.249810   -3.923323    2.058207
 H           1.910673   -4.575717    3.020317
 O           1.007534   -4.700814   -1.271193
 C           1.295999   -6.011611   -1.696068
 H           0.633644   -6.324982   -2.513894
 H           2.324870   -5.987615   -2.056080
 H           1.218322   -6.730807   -0.869894
 C           0.560478    3.064851   -1.773369
 C          -0.626030    3.400085   -1.098332
 C          -0.831045    2.974279    0.188804
 C           0.113236    2.155130    0.876888
 C           1.325086    1.836371    0.206628
 C           1.528807    2.317455   -1.122421
 H           0.708533    3.421873   -2.784779
 H          -1.384167    4.003100   -1.583005
 H           0.028814    2.074177    1.954968
 H           2.199293    1.487282    0.750410
 N          -2.045782    3.357172    0.879631
 O          -2.195620    2.953159    2.027004
 O          -2.855243    4.061307    0.287965
 O           2.734408    2.016966   -1.643722
 C           3.018204    2.410538   -2.967606
 H           4.023486    2.042944   -3.177355
 H           2.308958    1.962791   -3.674443
 H           2.999130    3.502025   -3.074358
 C          -3.395028   -0.408785   -0.375857
 C          -2.659061   -1.114327    2.392328
 F          -2.183762   -0.081083    3.100388
 F          -3.991554   -1.065480    2.469525
 F          -2.239589   -2.238398    3.000596
 F          -3.568257    0.894379   -0.112036
 F          -3.048184   -0.526030   -1.674292
 F          -4.578536   -1.003615   -0.230288

84
Adduct of 5 and Rea, AD5a#2
 C       1.311194   -1.260982   -0.532382
 C       1.496581   -0.618191   -1.786208
 C       2.727074   -0.015552   -2.056329
 C       3.787464   -0.035694   -1.151631
 C       3.556013   -0.593180    0.104373
 C       2.345188   -1.200200    0.435631
 C       0.230074   -2.304199   -0.396333
 C       0.569998   -3.600989   -0.834411
 C      -0.369927   -4.622377   -0.789700
 C      -1.664412   -4.381688   -0.331750
 C      -2.020314   -3.111301    0.097275
 C      -1.064238   -2.076275    0.089798
 H       2.878159    0.453672   -3.026490
 H       4.342459   -0.572389    0.851157
 H      -0.118135   -5.622785   -1.122366
 H      -2.380525   -5.194790   -0.326459
 O      -3.255301   -2.766245    0.515279
 C      -4.266358   -3.745843    0.553640
 H      -5.158968   -3.233735    0.912227
 H      -4.458164   -4.160832   -0.443794
 H      -4.007808   -4.557374    1.245198
 P      -1.395363   -0.369293    0.621167
 C       5.148560    0.481050   -1.588302
 H       4.977881    1.429847   -2.111829
 C       6.112917    0.757554   -0.434015
 H       7.026200    1.224595   -0.817875
 H       5.663233    1.432946    0.298635
 H       6.409441   -0.170351    0.070669
 C       5.773667   -0.508105   -2.586550
 H       5.951385   -1.476086   -2.102622
 H       5.118421   -0.679987   -3.447265
 H       6.733371   -0.129808   -2.957179
 Pd      0.420849    0.894937    0.206896
 C       0.441775   -0.697667   -2.882218
 C       0.910004   -1.638331   -4.001745
 C       0.062685    0.682492   -3.430236
 H      -0.466919   -1.128777   -2.450266
 H       1.171617   -2.621756   -3.598774
 H       0.123799   -1.764881   -4.754624
 H       1.797700   -1.234745   -4.502607
 H      -0.310051    1.332659   -2.631797
 H       0.919760    1.183235   -3.895426
 H      -0.719911    0.585182   -4.191192
 C       2.181969   -1.848364    1.801089
 C       2.442874   -0.849436    2.934471
 C       3.073884   -3.090957    1.927787
 H       1.142167   -2.177214    1.896458
 H       1.803469    0.032304    2.830864
 H       2.240113   -1.318164    3.904041
 H       3.481425   -0.501690    2.937790
 H       2.864335   -3.806856    1.126777
 H       4.133904   -2.818489    1.865233
 H       2.909252   -3.585688    2.891707
 O       1.839809   -3.756201   -1.294831
 C       2.231673   -5.023383   -1.767161
 H       1.620392   -5.340540   -2.622580
 H       3.268008   -4.912504   -2.086655
 H       2.175789   -5.783597   -0.976980
 C       0.012718    4.073420   -1.464628
 C       1.204132    3.480146   -1.166382
 C       1.401511    2.888260    0.118320
 C       0.347754    2.916472    1.074153
 C      -0.853017    3.617592    0.757824
 C      -1.025956    4.159844   -0.493225
 H      -0.163748    4.512705   -2.440411
 H       2.014723    3.449430   -1.883122
 H       0.575393    2.712039    2.116070
 H      -1.618667    3.677934    1.521044
 N       2.775606    2.669225    0.558667
 O       2.979824    2.326680    1.717645
 O       3.664812    2.846152   -0.265348
 O      -2.136426    4.807793   -0.915803
 C      -3.217004    4.908446   -0.014474
 H      -2.939026    5.483676    0.878466
 H      -4.008880    5.433751   -0.549595
 H      -3.575275    3.917344    0.288129
 C      -3.038136    0.091812   -0.209105
 C      -1.939437   -0.467435    2.426330
 F      -2.312912    0.770755    2.806571
 F      -2.928059   -1.298093    2.756417
 F      -0.866743   -0.816679    3.157515
 F      -3.038680    1.416182   -0.450289
 F      -4.148333   -0.168269    0.489509
 F      -3.129140   -0.525868   -1.396538

84
Transition state 5a, TS5a
C       0.829439   -2.378446   -0.490587
 C       1.072906   -1.858563   -1.787416
 C       2.302013   -1.254698   -2.048265
 C       3.298254   -1.146726   -1.082377
 C       3.025576   -1.625572    0.197496
 C       1.812774   -2.231342    0.519479
 C      -0.292127   -3.367784   -0.309195
 C       0.015975   -4.709243   -0.615282
 C      -0.965317   -5.688669   -0.531277
 C      -2.271452   -5.362122   -0.171258
 C      -2.598821   -4.046006    0.121020
 C      -1.602198   -3.050090    0.076871
 H       2.488433   -0.845909   -3.037905
 H       3.776271   -1.517084    0.974439
 H      -0.737003   -6.723395   -0.759064
 H      -3.018889   -6.145497   -0.133857
 O      -3.839406   -3.621467    0.432391
 C      -4.896827   -4.551197    0.471137
 H      -5.786119   -3.974205    0.724124
 H      -5.038794   -5.033228   -0.504179
 H      -4.727207   -5.316587    1.238656
 P      -1.908391   -1.298392    0.442829
 C       4.643627   -0.540694   -1.432263
 H       4.529877   -0.052118   -2.408288
 C       5.095657    0.528650   -0.431982
 H       6.017806    1.003610   -0.785746
 H       4.325600    1.292940   -0.304319
 H       5.305747    0.092978    0.551809
 C       5.698984   -1.647252   -1.578985
 H       5.847483   -2.166204   -0.624259
 H       5.394432   -2.391322   -2.322983
 H       6.662060   -1.224151   -1.886484
 Pd     -0.020437   -0.063301    0.076990
 C       0.056471   -2.007320   -2.909924
 C       0.564031   -3.002702   -3.962200
 C      -0.307816   -0.655586   -3.536056
 H      -0.864283   -2.420925   -2.487140
 H       0.807407   -3.964214   -3.498691
 H      -0.194889   -3.168350   -4.735218
 H       1.469839   -2.626076   -4.450942
 H      -0.689497    0.033480   -2.773928
 H       0.558450   -0.179641   -4.008089
 H      -1.080334   -0.787669   -4.301951
 C       1.585329   -2.765523    1.924592
 C       1.876836   -1.705095    2.993908
 C       2.406544   -4.039565    2.165118
 H       0.526865   -3.030522    2.016393
 H       1.348189   -0.771707    2.779068
 H       1.563420   -2.070007    3.978320
 H       2.945764   -1.471429    3.049762
 H       2.171654   -4.804448    1.418933
 H       3.479743   -3.825527    2.098544
 H       2.203279   -4.447124    3.161829
 O       1.297751   -4.949314   -0.998404
 C       1.664671   -6.270466   -1.319825
 H       1.087587   -6.652308   -2.172337
 H       2.720031   -6.227153   -1.589395
 H       1.537875   -6.944408   -0.462316
 C      -1.851438    3.661732   -0.417038
 C      -0.903414    2.688676   -0.677713
 C      -0.303492    2.016370    0.388933
 C      -0.567624    2.381799    1.702717
 C      -1.520794    3.361608    1.967426
 C      -2.174461    3.995000    0.905838
 H      -2.350875    4.190449   -1.222131
 H      -0.618245    2.448758   -1.696885
 H      -0.029414    1.902937    2.514293
 H      -1.733299    3.623379    2.997339
 N       1.410607    1.451674    0.059800
 O       2.117313    1.397555    1.071009
 O       1.837630    1.758577   -1.054871
 O      -3.114087    4.960327    1.052003
 C      -3.476811    5.342126    2.359389
 H      -2.623387    5.762447    2.906901
 H      -4.244198    6.109027    2.246936
 H      -3.889653    4.496732    2.924755
 C      -3.507645   -0.837012   -0.462116
 C      -2.492102   -1.231309    2.236145
 F      -3.456283    0.469200   -0.762738
 F      -4.644342   -1.034884    0.212383
 F      -3.573656   -1.515635   -1.618222
 F      -2.956222    0.004531    2.480607
 F      -1.420133   -1.435445    3.023071
 F      -3.428791   -2.099358    2.618973

84
Product 5a, PRD5a
 C        0.732090   -2.302509   -0.638388
 C        1.048576   -1.857069   -1.949506
 C        2.335200   -1.383470   -2.204010
 C        3.318228   -1.343449   -1.221657
 C        2.972468   -1.723287    0.076505
 C        1.704921   -2.195181    0.393556
 C       -0.410973   -3.267787   -0.473636
 C       -0.112022   -4.623188   -0.720111
 C       -1.116493   -5.580773   -0.652972
 C       -2.432705   -5.219580   -0.369927
 C       -2.750147   -3.889547   -0.135792
 C       -1.728577   -2.917983   -0.159713
 H        2.579157   -1.032501   -3.202666
 H        3.712960   -1.639373    0.866507
 H       -0.897776   -6.625947   -0.838447
 H       -3.196323   -5.987649   -0.347854
 O       -3.994426   -3.429146    0.093806
 C       -5.074512   -4.335337    0.106201
 H       -5.961248   -3.732711    0.300760
 H       -5.179881   -4.839596   -0.862150
 H       -4.958320   -5.082169    0.900967
 P       -2.012619   -1.156440    0.136558
 C        4.721948   -0.875877   -1.552220
 H        4.730405   -0.610343   -2.617022
 C        5.112353    0.376345   -0.756788
 H        6.096718    0.732407   -1.082065
 H        4.379443    1.175293   -0.894830
 H        5.169882    0.162681    0.316400
 C        5.736213   -2.009546   -1.344227
 H        5.785078   -2.303070   -0.288842
 H        5.469973   -2.896832   -1.929266
 H        6.738369   -1.685145   -1.645601
 Pd      -0.078925   -0.000573   -0.175247
 C       -0.901110    1.757969    0.362896
 C       -0.955904    2.125993    1.700345
 C       -1.347042    2.656043   -0.609192
 C       -1.482009    3.363253    2.083007
 H       -0.580940    1.459438    2.471172
 C       -1.870682    3.886672   -0.240305
 H       -1.272642    2.407778   -1.663732
 C       -1.946806    4.245094    1.109174
 H       -1.512224    3.617606    3.136722
 H       -2.218024    4.594640   -0.986166
 N        1.604747    1.161778   -0.322742
 O        1.919559    1.625960   -1.418331
 O        2.298220    1.330845    0.676791
 C        0.048296   -1.961291   -3.090926
 C        0.492255   -3.030169   -4.098652
 C       -0.185577   -0.604557   -3.767019
 H       -0.911987   -2.284290   -2.676930
 H        0.647252   -3.993988   -3.602683
 H       -0.265001   -3.157672   -4.880177
 H        1.433523   -2.746103   -4.582576
 H       -0.512203    0.144633   -3.037489
 H        0.725909   -0.222094   -4.237688
 H       -0.955221   -0.697065   -4.541302
 C        1.387142   -2.621437    1.817333
 C        1.688484   -1.502138    2.822491
 C        2.126562   -3.916120    2.180507
 H        0.312502   -2.825183    1.875855
 H        1.213742   -0.562984    2.523515
 H        1.322664   -1.783902    3.816050
 H        2.763878   -1.310752    2.902406
 H        1.881180   -4.719607    1.479263
 H        3.211582   -3.763699    2.149945
 H        1.858813   -4.239811    3.192435
 O        1.180763   -4.896380   -1.031225
 C        1.545573   -6.237070   -1.266137
 H        1.013727   -6.653481   -2.131507
 H        2.615270   -6.220358   -1.474567
 H        1.357784   -6.863948   -0.384665
 O       -2.481924    5.470566    1.365380
 C       -2.544744    5.892534    2.705453
 H       -1.546364    5.953934    3.158904
 H       -2.992631    6.887425    2.688602
 H       -3.172875    5.226233    3.312458
 C       -3.535472   -0.694787   -0.901566
 C       -2.681236   -1.014332    1.900710
 F       -3.437328    0.575308   -1.297458
 F       -4.701871   -0.827952   -0.267485
 F       -3.554787   -1.462014   -2.002198
 F       -3.309578    0.153113    2.050456
 F       -1.625824   -1.042068    2.732635
 F       -3.508660   -1.984597    2.287912

84
Pd0(XPhos),6
 C        0.663125   -2.499899   -0.446414
 C        0.870696   -1.620199   -1.569523
 C        2.008609   -0.779539   -1.548408
 C        2.973337   -0.873694   -0.516295
 C        2.801500   -1.829811    0.465316
 C        1.645353   -2.637446    0.532789
 C       -0.661981   -3.192384   -0.341437
 C       -0.724685   -4.568538   -0.586013
 C       -1.919405   -5.274537   -0.520995
 C       -3.093391   -4.599578   -0.213117
 C       -3.052040   -3.230415    0.026082
 C       -1.858292   -2.498327   -0.025822
 H        2.246538   -0.176084   -2.421219
 H        3.556895   -1.932809    1.238787
 H       -1.930960   -6.342772   -0.716443
 H       -4.039677   -5.129849   -0.161503
 P       -1.887169   -0.654723    0.274234
 C       -2.178932   -0.527531    2.114254
 C       -3.467088   -1.142268    2.675030
 C       -0.951667   -1.077734    2.853892
 C       -3.574681   -0.909176    4.187105
 H       -4.348870   -0.724334    2.174135
 C       -1.057302   -0.860886    4.365444
 H       -0.866957   -2.154361    2.648927
 C       -2.350705   -1.459378    4.923855
 H       -3.661344    0.169523    4.380992
 H       -1.033503    0.217552    4.577554
 H       -2.432687   -1.260267    5.998729
 C       -3.508019   -0.142338   -0.482503
 C       -3.778122    1.338834   -0.172976
 C       -3.485979   -0.383602   -1.999887
 C       -5.064576    1.828402   -0.846743
 H       -3.848634    1.498053    0.910008
 C       -4.773849    0.107266   -2.667439
 H       -2.624550    0.148094   -2.427914
 C       -5.034194    1.583191   -2.357113
 H       -5.925128    1.300070   -0.411464
 H       -5.621486   -0.493668   -2.307551
 H       -5.975113    1.909907   -2.815013
 C        4.146526    0.087982   -0.502551
 H        4.159110    0.601230   -1.473396
 C        3.942555    1.156718    0.582285
 H        4.748596    1.899361    0.559282
 H        2.987133    1.674096    0.441141
 H        3.929165    0.695517    1.576748
 C        5.497921   -0.615956   -0.334473
 H        5.579927   -1.097553    0.646544
 H        5.641603   -1.385020   -1.100370
 H        6.316598    0.108013   -0.414153
 H       -4.331702   -0.728398   -0.053284
 H       -2.924810    1.934641   -0.527090
 H       -5.210247    2.894395   -0.636507
 H       -4.234630    2.190950   -2.804043
 H       -4.712081   -0.050383   -3.750583
 H       -3.335949   -1.449136   -2.209863
 H       -3.467305   -2.223231    2.483334
 H       -4.490846   -1.373384    4.571036
 H       -2.321184   -2.551904    4.803853
 H       -0.186628   -1.301425    4.865841
 H       -0.042686   -0.609333    2.456838
 H       -2.210327    0.558304    2.289415
 Pd       0.073128    0.167056   -0.551722
 C        0.100954   -1.860258   -2.869631
 C        0.718201   -3.064223   -3.598557
 C        0.040803   -0.650586   -3.805739
 H       -0.930131   -2.119350   -2.607303
 H        0.686576   -3.965031   -2.977912
 H        0.177810   -3.272275   -4.529123
 H        1.766668   -2.862806   -3.848477
 H       -0.337469    0.236079   -3.283816
 H        1.024501   -0.408695   -4.224885
 H       -0.627022   -0.866720   -4.647030
 C        1.519399   -3.634216    1.677461
 C        1.958848   -3.070974    3.036932
 C        2.323942   -4.905948    1.364181
 H        0.465653   -3.919160    1.765296
 H        1.511679   -2.093226    3.233115
 H        1.657953   -3.754764    3.838625
 H        3.047372   -2.960023    3.098474
 H        1.987486   -5.377603    0.436215
 H        3.387553   -4.666603    1.246963
 H        2.227475   -5.637727    2.174815
 H       -3.983706   -2.722833    0.253868
 H        0.193266   -5.089522   -0.840405

102
Most stable adduct of 6 and Rea, AD6a#1
C         0.717372   -2.218460   -0.420434
 C         1.007573   -1.623179   -1.675384
 C         2.291543   -1.112010   -1.907315
 C         3.302096   -1.174117   -0.959001
 C         2.993899   -1.736167    0.279913
 C         1.732454   -2.247156    0.572632
 C        -0.499647   -3.104884   -0.266771
 C        -0.300332   -4.456720   -0.576463
 C        -1.335280   -5.380871   -0.506212
 C        -2.608864   -4.962677   -0.133842
 C        -2.824665   -3.624872    0.172619
 C        -1.786633   -2.685827    0.127767
 H         2.510530   -0.668860   -2.875374
 H         3.765653   -1.788785    1.043891
 H        -1.148911   -6.422375   -0.750815
 H        -3.429547   -5.672285   -0.088258
 P        -2.053880   -0.903365    0.496760
 C        -2.632649   -0.786551    2.266145
 C        -3.995568   -1.390459    2.628852
 C        -1.549835   -1.309657    3.217742
 C        -4.351314   -1.085995    4.089904
 H        -4.785086   -1.002273    1.975610
 C        -1.899272   -1.013092    4.678060
 H        -1.444189   -2.396137    3.083447
 C        -3.268530   -1.588949    5.047958
 H        -4.468089   -0.000164    4.210648
 H        -1.908532    0.075292    4.828657
 H        -3.525161   -1.331136    6.082057
 C        -3.578744   -0.462963   -0.473979
 C        -3.917072    1.017172   -0.230915
 C        -3.400255   -0.723372   -1.974759
 C        -5.152516    1.453812   -1.021264
 H        -4.064270    1.221823    0.835103
 C        -4.636202   -0.289739   -2.769786
 H        -2.527742   -0.159188   -2.329161
 C        -4.975702    1.181190   -2.516499
 H        -6.034527    0.910395   -0.652494
 H        -5.492047   -0.915223   -2.477431
 H        -5.880699    1.463564   -3.067129
 C         4.698849   -0.675419   -1.276354
 H         4.651699   -0.191143   -2.260791
 C         5.192705    0.372107   -0.271520
 H         6.189688    0.730954   -0.552097
 H         4.513446    1.228236   -0.243796
 H         5.266575   -0.048238    0.738312
 C         5.683639   -1.849160   -1.377902
 H         5.778389   -2.361437   -0.413102
 H         5.346555   -2.584353   -2.116046
 H         6.679726   -1.497271   -1.669899
 H        -4.416400   -1.081504   -0.121350
 H        -3.058617    1.621479   -0.553095
 H        -5.335296    2.519089   -0.843460
 H        -4.159833    1.810484   -2.900288
 H        -4.467246   -0.465554   -3.838884
 H        -3.196496   -1.785462   -2.155144
 H        -3.962652   -2.479808    2.491699
 H        -5.318821   -1.538966    4.336686
 H        -3.223042   -2.686527    4.995744
 H        -1.122528   -1.419331    5.337128
 H        -0.586963   -0.857555    2.960333
 H        -2.688607    0.302046    2.411312
 Pd       -0.039302    0.146424    0.073530
 C         0.014378   -1.667225   -2.827464
 C         0.374690   -2.796606   -3.802497
 C        -0.107460   -0.325790   -3.558996
 H        -0.967365   -1.899873   -2.409455
 H         0.394234   -3.764862   -3.291968
 H        -0.360999   -2.853915   -4.612884
 H         1.361877   -2.628084   -4.248994
 H        -0.305305    0.490207   -2.854257
 H         0.806644   -0.082801   -4.114256
 H        -0.927361   -0.365777   -4.285204
 C         1.485183   -2.863608    1.939681
 C         1.949918   -1.943864    3.077295
 C         2.146055   -4.243917    2.060400
 H         0.406650   -3.003591    2.050679
 H         1.598285   -0.918537    2.924666
 H         1.562070   -2.304038    4.036824
 H         3.043051   -1.915316    3.154233
 H         1.751937   -4.941031    1.314413
 H         3.230175   -4.168690    1.914711
 H         1.966087   -4.671747    3.053225
 C         0.533811    3.235465   -1.666155
 C        -0.597272    3.575785   -0.904178
 C        -0.769700    3.042967    0.349525
 C         0.160880    2.113877    0.914613
 C         1.346641    1.822849    0.173619
 C         1.496186    2.389909   -1.127465
 H         0.652253    3.666637   -2.652264
 H        -1.345195    4.252655   -1.299668
 H         0.126673    1.958202    1.987757
 H         2.234847    1.418068    0.652499
 N        -1.958118    3.360202    1.098732
 O        -2.108441    2.814968    2.192010
 O        -2.777270    4.134002    0.611259
 O         2.646165    2.062043   -1.748747
 C         2.833421    2.466901   -3.086884
 H         3.783741    2.031834   -3.399124
 H         2.028445    2.088593   -3.728777
 H         2.888663    3.558895   -3.173669
 H        -3.825877   -3.299600    0.438916
 H         0.690673   -4.778383   -0.885679

102
Adduct of 6 and Rea, AD6a#2
C        1.307984   -1.259589   -0.502807
 C        1.511272   -0.676134   -1.782380
 C        2.736606   -0.070050   -2.065699
 C        3.785578   -0.031899   -1.149428
 C        3.551283   -0.557744    0.118436
 C        2.343676   -1.165794    0.459970
 C        0.200353   -2.274868   -0.325168
 C        0.515472   -3.579946   -0.727582
 C       -0.424230   -4.602300   -0.691898
 C       -1.719389   -4.333908   -0.260906
 C       -2.046052   -3.048867    0.152855
 C       -1.100478   -2.015351    0.150493
 H        2.895085    0.355772   -3.054296
 H        4.334570   -0.510491    0.867011
 H       -0.148869   -5.602198   -1.014178
 H       -2.470578   -5.117738   -0.248305
 P       -1.503825   -0.315189    0.719325
 C       -2.047996   -0.453317    2.499104
 C       -3.292487   -1.295198    2.814737
 C       -0.886554   -0.872053    3.408158
 C       -3.684626   -1.148243    4.290476
 H       -4.137891   -1.011755    2.176426
 C       -1.264725   -0.743733    4.886540
 H       -0.622503   -1.917353    3.193823
 C       -2.528650   -1.543082    5.213731
 H       -3.965725   -0.103221    4.485106
 H       -1.434403    0.316908    5.120825
 H       -2.811578   -1.396822    6.262478
 C       -3.090710    0.089121   -0.171309
 C       -3.709979    1.370799    0.410379
 C       -2.817767    0.256818   -1.673507
 C       -4.950064    1.811184   -0.373358
 H       -3.976371    1.229552    1.464031
 C       -4.058486    0.712940   -2.445494
 H       -2.020342    1.001046   -1.802969
 C       -4.631542    2.003164   -1.856785
 H       -5.736271    1.049892   -0.265743
 H       -4.824819   -0.074652   -2.409562
 H       -5.531059    2.307867   -2.404210
 C        5.141926    0.497952   -1.584532
 H        4.955103    1.404560   -2.172681
 C        6.062080    0.882808   -0.424858
 H        6.964623    1.367007   -0.812867
 H        5.562395    1.578529    0.254191
 H        6.385521    0.000289    0.141185
 C        5.826423   -0.530909   -2.499620
 H        6.023228   -1.460171   -1.951408
 H        5.201876   -0.779328   -3.364691
 H        6.783203   -0.143906   -2.868785
 H       -3.803958   -0.737114   -0.038462
 H       -2.952133    2.163873    0.373525
 H       -5.352181    2.736197    0.058468
 H       -3.894755    2.811278   -1.969461
 H       -3.799523    0.855334   -3.501089
 H       -2.447175   -0.686209   -2.090341
 H       -3.074593   -2.352005    2.613117
 H       -4.569850   -1.758756    4.504000
 H       -2.320260   -2.614974    5.086901
 H       -0.429151   -1.075667    5.513709
 H       -0.004012   -0.263521    3.189699
 H       -2.277243    0.596146    2.740605
 Pd       0.328717    0.998880    0.205829
 C        0.485121   -0.827814   -2.896132
 C        0.928743   -1.910898   -3.890144
 C        0.193238    0.488913   -3.622645
 H       -0.449521   -1.164754   -2.441389
 H        1.065576   -2.875341   -3.390985
 H        0.178108   -2.039114   -4.678633
 H        1.878271   -1.637553   -4.365018
 H       -0.065985    1.281240   -2.915128
 H        1.055795    0.829371   -4.207545
 H       -0.643152    0.356685   -4.318781
 C        2.196457   -1.789111    1.837079
 C        2.621107   -0.829966    2.956238
 C        2.968120   -3.112883    1.929080
 H        1.137784   -2.018064    1.981484
 H        2.175178    0.160481    2.821005
 H        2.311735   -1.228608    3.929618
 H        3.708195   -0.697269    2.986071
 H        2.610339   -3.833624    1.186644
 H        4.038611   -2.951081    1.757184
 H        2.847320   -3.560047    2.922609
 C       -0.095104    3.947451   -1.797813
 C        1.088955    3.366237   -1.453049
 C        1.306561    2.920150   -0.109929
 C        0.262894    3.071977    0.855415
 C       -0.914163    3.799983    0.483674
 C       -1.100729    4.194297   -0.816474
 H       -0.283619    4.270490   -2.816034
 H        1.882131    3.233036   -2.178059
 H        0.516976    3.010967    1.909488
 H       -1.645912    4.009980    1.254938
 N        2.686946    2.774849    0.335483
 O        2.908401    2.532635    1.517981
 O        3.568218    2.904785   -0.506248
 O       -2.196995    4.842888   -1.292063
 C       -3.177371    5.236662   -0.360254
 H       -2.758423    5.914863    0.394672
 H       -3.947020    5.757594   -0.931177
 H       -3.626789    4.370990    0.142658
 H       -3.062452   -2.843925    0.474032
 H        1.520054   -3.781632   -1.089341


102
Transition state 6a, TS6a
C        0.865039   -2.356559   -0.436442
 C        1.094673   -1.804166   -1.722503
 C        2.328511   -1.212049   -1.996348
 C        3.346430   -1.139432   -1.052117
 C        3.102817   -1.678285    0.208591
 C        1.891207   -2.282703    0.537317
 C       -0.317320   -3.275267   -0.227188
 C       -0.092440   -4.623901   -0.533355
 C       -1.103440   -5.572487   -0.444980
 C       -2.382438   -5.184332   -0.059328
 C       -2.624671   -3.852000    0.249843
 C       -1.608583   -2.889409    0.190515
 H        2.498709   -0.777049   -2.977133
 H        3.878756   -1.621869    0.966192
 H       -0.895276   -6.609819   -0.689653
 H       -3.186118   -5.912323   -0.004326
 P       -1.920045   -1.127831    0.595020
 C       -2.422642   -1.056474    2.389268
 C       -3.716532   -1.774331    2.795677
 C       -1.267705   -1.488588    3.299603
 C       -4.048021   -1.507616    4.269602
 H       -4.557846   -1.460328    2.166789
 C       -1.590861   -1.228149    4.772892
 H       -1.083586   -2.562602    3.158149
 C       -2.892615   -1.919897    5.185573
 H       -4.252944   -0.435777    4.403590
 H       -1.686906   -0.144923    4.934255
 H       -3.133641   -1.691041    6.230068
 C       -3.486950   -0.681752   -0.298913
 C       -3.892959    0.746513    0.109443
 C       -3.282651   -0.784794   -1.816758
 C       -5.083614    1.272345   -0.696924
 H       -4.133193    0.785937    1.178335
 C       -4.496109   -0.270090   -2.594743
 H       -2.402239   -0.192041   -2.096590
 C       -4.829655    1.169927   -2.201486
 H       -5.985694    0.697433   -0.441447
 H       -5.364039   -0.913498   -2.389706
 H       -5.701545    1.528614   -2.760494
 C        4.682246   -0.511210   -1.398648
 H        4.556256   -0.000639   -2.361765
 C        5.121530    0.539873   -0.372766
 H        6.038368    1.034586   -0.713353
 H        4.342019    1.292044   -0.228788
 H        5.336098    0.082127    0.600181
 C        5.753599   -1.597443   -1.575747
 H        5.916049   -2.135314   -0.633823
 H        5.457324   -2.329617   -2.334737
 H        6.708544   -1.152815   -1.878244
 H       -4.288368   -1.376697   -0.010813
 H       -3.037317    1.413816   -0.046671
 H       -5.275753    2.314104   -0.414473
 H       -3.986154    1.822676   -2.467893
 H       -4.297918   -0.339903   -3.670706
 H       -3.071727   -1.824601   -2.093107
 H       -3.588570   -2.855276    2.652056
 H       -4.964618   -2.041611    4.546326
 H       -2.755917   -3.008932    5.122507
 H       -0.759587   -1.568913    5.400994
 H       -0.351530   -0.962910    3.012586
 H       -2.565209    0.024275    2.543296
 Pd       0.015717    0.091659    0.116157
 C        0.060742   -1.916966   -2.832378
 C        0.422235   -3.056302   -3.795215
 C       -0.135633   -0.599746   -3.591612
 H       -0.896464   -2.170083   -2.369599
 H        0.485201   -4.014122   -3.268717
 H       -0.334313   -3.149660   -4.582906
 H        1.390634   -2.867819   -4.273136
 H       -0.301610    0.229157   -2.895665
 H        0.735079   -0.347772   -4.206819
 H       -1.001346   -0.674862   -4.259762
 C        1.719580   -2.888545    1.919609
 C        2.195087   -1.942993    3.031990
 C        2.434163   -4.243530    2.022005
 H        0.652264   -3.070566    2.069303
 H        1.855664   -0.916943    2.859016
 H        1.815950   -2.283235    4.002634
 H        3.288677   -1.918852    3.099186
 H        2.040360   -4.959292    1.293440
 H        3.508480   -4.127409    1.837181
 H        2.305504   -4.671861    3.022794
 C       -1.793020    3.680145   -0.901681
 C       -0.776419    2.742722   -0.974960
 C       -0.262770    2.187912    0.201073
 C       -0.680652    2.658742    1.442064
 C       -1.704373    3.600344    1.519791
 C       -2.277798    4.098470    0.344931
 H       -2.225977    4.113210   -1.797589
 H       -0.367504    2.439813   -1.933213
 H       -0.208868    2.280501    2.343539
 H       -2.036160    3.940613    2.494205
 N        1.435338    1.591760    0.057293
 O        2.055623    1.563497    1.131175
 O        1.968223    1.833758   -1.029513
 O       -3.290275    5.000048    0.306927
 C       -3.821198    5.454334    1.530795
 H       -3.064961    5.977973    2.129601
 H       -4.619080    6.151322    1.272057
 H       -4.239104    4.626673    2.118963
 H       -3.629839   -3.551564    0.530151
 H        0.900160   -4.921507   -0.860249

102
Product 6a, PRD6a
C        0.778732   -2.265751   -0.590618
 C        1.103581   -1.774247   -1.885856
 C        2.400239   -1.333317   -2.140796
 C        3.399086   -1.360853   -1.173122
 C        3.064747   -1.817866    0.099480
 C        1.785233   -2.267629    0.413567
 C       -0.435847   -3.152203   -0.435597
 C       -0.237980   -4.502254   -0.753027
 C       -1.278756   -5.420621   -0.705928
 C       -2.556590   -4.999886   -0.349918
 C       -2.771858   -3.665381   -0.032488
 C       -1.724609   -2.735177   -0.055251
 H        2.639835   -0.944510   -3.126380
 H        3.821193   -1.813867    0.878042
 H       -1.094183   -6.460815   -0.956622
 H       -3.380933   -5.705749   -0.323429
 P       -1.983392   -0.973406    0.367926
 C       -2.532563   -0.881560    2.137032
 C       -3.788589   -1.682015    2.509158
 C       -1.399537   -1.196393    3.120404
 C       -4.226115   -1.347862    3.940274
 H       -4.611008   -1.482408    1.812062
 C       -1.820726   -0.867021    4.554979
 H       -1.152379   -2.264400    3.055254
 C       -3.100547   -1.612273    4.944522
 H       -4.516283   -0.288562    3.987671
 H       -1.987555    0.216273    4.640085
 H       -3.417620   -1.324800    5.953405
 C       -3.496280   -0.460025   -0.587747
 C       -4.150309    0.815532   -0.020704
 C       -3.141115   -0.292201   -2.072906
 C       -5.343832    1.254651   -0.874617
 H       -4.487368    0.649582    1.007747
 C       -4.340052    0.171071   -2.903976
 H       -2.334788    0.445583   -2.160904
 C       -4.939729    1.457438   -2.335065
 H       -6.136278    0.493688   -0.819658
 H       -5.107565   -0.616152   -2.911304
 H       -5.803101    1.774167   -2.931214
 C        4.807394   -0.905514   -1.500899
 H        4.778769   -0.472285   -2.508540
 C        5.304328    0.184048   -0.542848
 H        6.282723    0.551187   -0.873493
 H        4.603013    1.021477   -0.503186
 H        5.421560   -0.204172    0.475432
 C        5.764440   -2.106196   -1.529948
 H        5.828303   -2.577710   -0.541908
 H        5.430641   -2.865818   -2.245308
 H        6.773335   -1.785842   -1.813116
 H       -4.225549   -1.279097   -0.502112
 H       -3.416737    1.626474    0.010792
 H       -5.760699    2.179186   -0.459741
 H       -4.193707    2.262193   -2.391333
 H       -4.026154    0.317460   -3.943942
 H       -2.757615   -1.236939   -2.473283
 H       -3.564742   -2.754974    2.445033
 H       -5.116037   -1.931586    4.202913
 H       -2.892897   -2.691416    4.973404
 H       -1.007971   -1.116752    5.246350
 H       -0.495149   -0.640739    2.850636
 H       -2.759902    0.188569    2.243583
 Pd       0.047802    0.064809    0.015436
 C       -0.819662    1.834628    0.368633
 C       -1.150750    2.269726    1.647261
 C       -1.131733    2.665237   -0.714959
 C       -1.823650    3.478470    1.855189
 H       -0.881650    1.673150    2.515356
 C       -1.802942    3.865534   -0.524779
 H       -0.844239    2.380308   -1.723342
 C       -2.165008    4.274525    0.763083
 H       -2.061933    3.780360    2.869327
 H       -2.049442    4.510520   -1.362726
 N        1.801327    1.140173   -0.057608
 O        2.193291    1.671522   -1.096743
 O        2.465271    1.198620    0.980541
 C        0.093241   -1.791636   -3.019956
 C        0.415657   -2.906988   -4.023364
 C       -0.014419   -0.429363   -3.715632
 H       -0.883997   -2.019650   -2.587424
 H        0.422608   -3.887028   -3.534792
 H       -0.332973   -2.929515   -4.823149
 H        1.398320   -2.748872   -4.482190
 H       -0.141179    0.374353   -2.983409
 H        0.883474   -0.200820   -4.299725
 H       -0.869157   -0.421957   -4.401743
 C        1.512141   -2.803890    1.807163
 C        2.020648   -1.850781    2.898555
 C        2.108772   -4.206782    1.986122
 H        0.428216   -2.893481    1.915307
 H        1.795167   -0.806412    2.660857
 H        1.566035   -2.107311    3.862404
 H        3.107086   -1.927942    3.019366
 H        1.682078   -4.918267    1.271725
 H        3.194688   -4.186250    1.838304
 H        1.911376   -4.579716    2.997529
 O       -2.834054    5.457515    0.844322
 C       -3.142140    5.948829    2.125982
 H       -2.235754    6.107096    2.725361
 H       -3.642181    6.906211    1.971954
 H       -3.817260    5.273629    2.669592
 H       -3.774050   -3.342482    0.231416
 H        0.755816   -4.824072   -1.052077
89
Pd0(BrettPhos-NMe2),7
C        0.770423   -2.096374   -0.424375
 C        1.144611   -1.546216   -1.687279
 C        2.432181   -1.062868   -1.904967
 C        3.409959   -1.074137   -0.901073
 C        3.045661   -1.582195    0.347290
 C        1.762231   -2.091565    0.591330
 C       -0.440587   -2.992685   -0.329023
 C       -0.236354   -4.332736   -0.723241
 C       -1.280597   -5.241564   -0.713043
 C       -2.552293   -4.836635   -0.309624
 C       -2.763391   -3.526302    0.088966
 C       -1.711704   -2.586792    0.093257
 H        2.689354   -0.706592   -2.898143
 H        3.759773   -1.598539    1.163150
 H       -1.132911   -6.271686   -1.015283
 H       -3.355973   -5.563340   -0.311881
 O       -3.978653   -3.064748    0.501636
 C       -5.051146   -3.969597    0.581537
 H       -5.902192   -3.394856    0.950745
 H       -5.299955   -4.390848   -0.401209
 H       -4.836414   -4.787314    1.282362
 P       -1.940217   -0.838736    0.686827
 C       -2.469350   -1.014608    2.490602
 C       -3.960468   -0.891457    2.834753
 C       -1.889012   -2.292437    3.117054
 C       -4.158853   -0.890266    4.356548
 H       -4.389831    0.024711    2.414275
 C       -2.065646   -2.280603    4.637495
 H       -2.421342   -3.160819    2.707528
 C       -3.542756   -2.129157    5.013186
 H       -3.690670    0.010699    4.778493
 H       -1.491598   -1.445962    5.065562
 H       -3.661501   -2.078879    6.102280
 C       -3.439841   -0.210635   -0.221119
 C       -3.539888    1.310714   -0.024148
 C       -3.368203   -0.544482   -1.717091
 C       -4.747368    1.890874   -0.766319
 H       -3.595712    1.562792    1.042372
 C       -4.565671    0.040181   -2.473332
 H       -2.436393   -0.136187   -2.128691
 C       -4.689324    1.551123   -2.257774
 H       -5.671690    1.479169   -0.335450
 H       -5.485899   -0.450040   -2.123482
 H       -5.575543    1.939879   -2.773585
 C        4.794000    0.758059   -1.692326
 H        5.784806    0.927314   -2.127222
 H        4.050959    0.930327   -2.472226
 H        4.631828    1.505921   -0.894875
 C        5.734354   -0.878830   -0.205653
 H        5.612096   -0.299180    0.728198
 H        5.737935   -1.943644    0.044378
 H        6.710980   -0.627058   -0.631069
 H       -4.333342   -0.686926    0.195790
 H       -2.616261    1.772914   -0.400337
 H       -4.788665    2.977353   -0.623716
 H       -3.816719    2.049452   -2.704034
 H       -4.475052   -0.184232   -3.543198
 H       -3.323589   -1.627789   -1.866732
 H       -4.502718   -1.733379    2.391911
 H       -5.228382   -0.827461    4.592101
 H       -4.087923   -3.022459    4.674998
 H       -1.655899   -3.201525    5.070437
 H       -0.838032   -2.418077    2.837812
 H       -1.957517   -0.162962    2.959762
 Pd       0.130642   -0.046708    0.264095
 C        0.463759   -2.619528   -3.733761
 C       -0.023990   -0.288835   -3.392776
 H        0.623995   -3.568816   -3.219779
 H       -0.395402   -2.722268   -4.406051
 H        1.359060   -2.404307   -4.347612
 H       -0.225708    0.463430   -2.623419
 H        0.833416    0.052669   -4.003322
 H       -0.896715   -0.354230   -4.052775
 C        1.697306   -1.819688    3.000384
 C        2.063825   -3.995997    2.033282
 H        1.191109   -0.862212    2.837613
 H        1.278422   -2.284378    3.900708
 H        2.769280   -1.626555    3.190626
 H        1.859668   -4.609734    1.153860
 H        3.160246   -3.940856    2.171627
 H        1.631547   -4.483579    2.914370
 O        1.037184   -4.653386   -1.107698
 C        1.292361   -5.971575   -1.524709
 H        0.697800   -6.237913   -2.409370
 H        2.352205   -6.005000   -1.780441
 H        1.090766   -6.696280   -0.724209
 N        1.450388   -2.688056    1.862218
 N        4.712506   -0.605766   -1.192238
 N        0.186492   -1.577154   -2.757910

107
Most stable adduct of 7 and Rea, AD7a#1
C        0.722904   -2.136481   -0.482406
 C        1.056175   -1.588319   -1.742208
 C        2.335586   -1.069873   -1.981734
 C        3.316805   -1.058858   -0.993470
 C        2.973731   -1.553542    0.271970
 C        1.713576   -2.070480    0.535382
 C       -0.442609   -3.078997   -0.331130
 C       -0.189966   -4.423662   -0.681915
 C       -1.185475   -5.380853   -0.575467
 C       -2.454339   -5.025418   -0.117310
 C       -2.712826   -3.710110    0.233701
 C       -1.710257   -2.725706    0.133701
 H        2.543679   -0.651845   -2.959446
 H        3.722477   -1.571704    1.057765
 H       -0.999943   -6.414995   -0.841048
 H       -3.217883   -5.790881   -0.045353
 O       -3.922568   -3.279405    0.687553
 C       -4.945942   -4.225479    0.876265
 H       -5.797567   -3.671413    1.273833
 H       -5.235080   -4.701937   -0.069477
 H       -4.649583   -4.998668    1.597046
 P       -1.996471   -0.961456    0.572471
 C       -2.496364   -0.927238    2.380173
 C       -3.986070   -0.792042    2.723298
 C       -1.881908   -2.110955    3.143053
 C       -4.161581   -0.607596    4.236532
 H       -4.432398    0.062831    2.205209
 C       -2.038270   -1.918477    4.653198
 H       -2.403246   -3.031212    2.847209
 C       -3.512961   -1.746046    5.029983
 H       -3.703862    0.346929    4.530875
 H       -1.473941   -1.028382    4.966856
 H       -3.616469   -1.564304    6.106467
 C       -3.499124   -0.468877   -0.408428
 C       -3.641331    1.060445   -0.372883
 C       -3.392575   -0.959990   -1.858964
 C       -4.833029    1.538009   -1.204631
 H       -3.734923    1.420766    0.657522
 C       -4.575156   -0.472957   -2.702103
 H       -2.453009   -0.594364   -2.291036
 C       -4.718697    1.050229   -2.650604
 H       -5.764941    1.155133   -0.763834
 H       -5.499942   -0.933879   -2.325413
 H       -5.588251    1.372297   -3.236188
 C        5.018277   -0.393850   -2.597835
 H        6.101865   -0.243708   -2.640960
 H        4.773510   -1.280121   -3.190408
 H        4.537422    0.483664   -3.063843
 C        5.084428    0.482462   -0.356024
 H        4.624776    1.446293   -0.630129
 H        4.842574    0.270025    0.686947
 H        6.172779    0.575880   -0.435128
 H       -4.382565   -0.927820    0.049407
 H       -2.721675    1.504404   -0.777000
 H       -4.887855    2.631687   -1.165544
 H       -3.833369    1.510349   -3.113753
 H       -4.453789   -0.811105   -3.738707
 H       -3.338382   -2.052924   -1.890448
 H       -4.519281   -1.690088    2.391718
 H       -5.228300   -0.534184    4.480536
 H       -4.045629   -2.684062    4.814523
 H       -1.606456   -2.774006    5.187369
 H       -0.832723   -2.248389    2.864302
 H       -2.002806   -0.010900    2.730770
 Pd      -0.010705    0.144620    0.080452
 C        0.314679   -2.718733   -3.735448
 C       -0.096511   -0.362995   -3.485564
 H        0.452142   -3.653502   -3.189958
 H       -0.556028   -2.817934   -4.392810
 H        1.209037   -2.553253   -4.365860
 H       -0.260170    0.431451   -2.750300
 H        0.758148   -0.078499   -4.129370
 H       -0.982445   -0.431171   -4.127266
 C        1.699895   -1.676461    2.922915
 C        1.950262   -3.917957    2.068542
 H        1.233773   -0.707917    2.716228
 H        1.270828   -2.075120    3.849344
 H        2.781036   -1.523006    3.094172
 H        1.711869   -4.568731    1.225514
 H        3.048739   -3.906515    2.195899
 H        1.502494   -4.338661    2.975687
 O        1.077523   -4.698050   -1.117227
 C        1.379448   -6.019553   -1.492226
 H        0.752179   -6.354551   -2.329463
 H        2.424031   -6.010428   -1.805745
 H        1.260209   -6.716802   -0.651966
 C        0.334353    3.276680   -1.712374
 C       -0.739496    3.589418   -0.859755
 C       -0.802249    3.043143    0.395934
 C        0.182203    2.121206    0.876562
 C        1.316581    1.860548    0.041202
 C        1.353250    2.449657   -1.259866
 H        0.362440    3.719969   -2.699459
 H       -1.530562    4.251588   -1.190288
 H        0.244481    1.971992    1.949651
 H        2.256883    1.499232    0.451069
 N       -1.937865    3.331203    1.233919
 O       -2.008959    2.754651    2.318395
 O       -2.793683    4.110784    0.824606
 O        2.462237    2.165458   -1.976971
 C        2.556114    2.677245   -3.288438
 H        3.510140    2.325703   -3.683180
 H        1.741468    2.300590   -3.919211
 H        2.545540    3.773966   -3.292939
 N        1.399571   -2.591820    1.834756
 N        0.084321   -1.629848   -2.798602
 N        4.629636   -0.597727   -1.220888

107
Adduct of 7 and Rea, AD7a#2
C        1.108155   -1.189048   -0.639880
 C        1.236996   -0.513234   -1.880702
 C        2.376289    0.215934   -2.195645
 C        3.440770    0.336362   -1.286952
 C        3.322640   -0.327292   -0.056440
 C        2.190501   -1.073328    0.275236
 C        0.046799   -2.251172   -0.510838
 C        0.378475   -3.503540   -1.075553
 C       -0.535500   -4.543479   -1.089354
 C       -1.809397   -4.355298   -0.559486
 C       -2.155145   -3.132356   -0.005123
 C       -1.224175   -2.071209    0.052378
 H        2.407157    0.727130   -3.149092
 H        4.111582   -0.248298    0.678033
 H       -0.287018   -5.505663   -1.521533
 H       -2.519501   -5.172667   -0.601168
 O       -3.399877   -2.881610    0.485680
 C       -4.294803   -3.952626    0.652526
 H       -5.167634   -3.535753    1.157513
 H       -4.606279   -4.377737   -0.310503
 H       -3.860165   -4.745543    1.275245
 P       -1.593419   -0.421694    0.797421
 C       -1.880780   -0.653078    2.625514
 C       -3.015986   -1.575344    3.085640
 C       -0.568496   -1.003195    3.340319
 C       -3.190499   -1.502422    4.606469
 H       -3.955351   -1.321399    2.581700
 C       -0.737860   -0.976213    4.862124
 H       -0.221938   -1.992430    3.011974
 C       -1.890831   -1.868193    5.328018
 H       -3.490302   -0.483155    4.890750
 H       -0.931034    0.058531    5.179121
 H       -2.021431   -1.788440    6.413767
 C       -3.245881    0.087869    0.114493
 C       -3.796372    1.311206    0.863636
 C       -3.082188    0.408245   -1.378129
 C       -5.113314    1.790866    0.242715
 H       -3.964388    1.077314    1.920977
 C       -4.396194    0.883356   -2.001833
 H       -2.327558    1.199586   -1.477288
 C       -4.960062    2.092070   -1.249413
 H       -5.875396    1.009533    0.375909
 H       -5.132027    0.067021   -1.976881
 H       -5.921538    2.398132   -1.678368
 C        5.652963    1.162724   -0.652018
 H        5.314960    1.516695    0.327324
 H        6.140988    0.183869   -0.526888
 H        6.397352    1.869616   -1.023131
 H       -3.954195   -0.738058    0.227022
 H       -3.052404    2.120011    0.831207
 H       -5.474824    2.678444    0.775379
 H       -4.275182    2.943846   -1.368729
 H       -4.237667    1.131910   -3.058918
 H       -2.685994   -0.462341   -1.913790
 H       -2.777023   -2.607266    2.803295
 H       -4.002187   -2.169943    4.920992
 H       -1.647091   -2.918749    5.112606
 H        0.199515   -1.279913    5.343734
 H        0.204550   -0.289854    3.042060
 H       -2.134377    0.374592    2.930025
 Pd       0.226880    0.921332    0.336377
 C        0.385977   -1.550686   -3.889221
 C       -0.258754    0.698262   -3.350349
 H        0.716905   -2.501513   -3.470629
 H       -0.549129   -1.711565   -4.437250
 H        1.153451   -1.205598   -4.607571
 H       -0.358312    1.411797   -2.529789
 H        0.442354    1.120040   -4.094150
 H       -1.233868    0.585369   -3.838707
 C        2.737925   -1.020166    2.646977
 C        2.522920   -3.124862    1.533617
 H        2.475550    0.039803    2.620457
 H        2.358851   -1.442901    3.584429
 H        3.839198   -1.109279    2.663998
 H        2.027000   -3.669246    0.732681
 H        3.614930   -3.239776    1.403153
 H        2.241739   -3.580873    2.489405
 O        1.638068   -3.604631   -1.596469
 C        2.043351   -4.841898   -2.127638
 H        1.426833   -5.135374   -2.988335
 H        3.073816   -4.702359   -2.456034
 H        2.008346   -5.636903   -1.370644
 C        1.321451    3.728076   -1.784633
 C        2.038483    3.229827   -0.742221
 C        1.365362    2.816173    0.450185
 C       -0.048404    3.015611    0.608529
 C       -0.753123    3.573907   -0.515761
 C       -0.095508    3.876011   -1.681323
 H        1.800045    4.026554   -2.711209
 H        3.115209    3.122852   -0.792134
 H       -0.465296    3.147424    1.601758
 H       -1.818075    3.745159   -0.407561
 N        2.181239    2.609185    1.635284
 O        1.620221    2.506386    2.725163
 O        3.399701    2.527692    1.498127
 O       -0.683891    4.342800   -2.815144
 C       -2.089707    4.384273   -2.848729
 H       -2.494143    5.089565   -2.110090
 H       -2.361543    4.720348   -3.850392
 H       -2.517872    3.389064   -2.668019
 C        4.696502    1.648220   -2.913622
 H        3.879783    2.340980   -3.158873
 H        5.633153    2.204977   -2.972327
 H        4.716192    0.862186   -3.683446
 N        4.543983    1.110513   -1.581508
 N        0.153858   -0.590891   -2.820853
 N        2.116333   -1.728324    1.540494

107
Transition state 7a, TS7a
C         0.854505   -2.484872   -0.371832
 C         1.147901   -2.020818   -1.679003
 C         2.355996   -1.402485   -1.970518
 C         3.327240   -1.185336   -0.979350
 C         3.042720   -1.650698    0.314229
 C         1.844281   -2.288163    0.626253
 C        -0.316300   -3.412008   -0.179529
 C        -0.061524   -4.772227   -0.468329
 C        -1.072318   -5.716712   -0.407253
 C        -2.369837   -5.328264   -0.083331
 C        -2.642050   -3.998443    0.197904
 C        -1.615302   -3.028412    0.185142
 H         2.504213   -1.019800   -2.970942
 H         3.751375   -1.480576    1.111975
 H        -0.879452   -6.760704   -0.624557
 H        -3.151772   -6.077934   -0.067832
 O        -3.897465   -3.551960    0.476358
 C        -4.926231   -4.491424    0.664046
 H        -5.803440   -3.917478    0.966979
 H        -5.153381   -5.034168   -0.262776
 H        -4.673936   -5.211301    1.453658
 P        -1.903154   -1.258053    0.598225
 C        -2.405174   -1.137111    2.388908
 C        -3.701139   -1.813918    2.850177
 C        -1.232204   -1.530657    3.296508
 C        -4.004614   -1.467077    4.312210
 H        -4.540165   -1.526825    2.206359
 C        -1.536057   -1.222511    4.765154
 H        -1.013630   -2.599756    3.171552
 C        -2.843747   -1.871760    5.224665
 H        -4.179135   -0.385036    4.403839
 H        -1.612214   -0.132768    4.893600
 H        -3.060455   -1.602240    6.265171
 C        -3.389555   -0.705123   -0.365905
 C        -3.806855    0.701527    0.095726
 C        -3.025115   -0.703738   -1.857092
 C        -4.909316    1.294059   -0.788678
 H        -4.156224    0.674406    1.134833
 C        -4.156245   -0.140843   -2.718553
 H        -2.132463   -0.079593   -1.990906
 C        -4.523699    1.274950   -2.269227
 H        -5.836856    0.719614   -0.650344
 H        -5.039844   -0.791083   -2.641490
 H        -5.342125    1.674159   -2.879986
 C         5.217989    0.079481   -0.135901
 H         6.041963    0.681478   -0.523695
 H         4.557954    0.723204    0.460367
 H         5.655502   -0.687078    0.514668
 C         4.644060    0.124591   -2.541416
 H         4.573191   -0.609565   -3.351718
 H         3.882572    0.902719   -2.695247
 H         5.632928    0.583018   -2.607443
 H        -4.215706   -1.402065   -0.198279
 H        -2.934070    1.364485    0.070590
 H        -5.117430    2.321451   -0.466389
 H        -3.658131    1.935173   -2.420392
 H        -3.854480   -0.140746   -3.773318
 H        -2.746736   -1.713318   -2.181126
 H        -3.590272   -2.899875    2.757616
 H        -4.929832   -1.963792    4.628766
 H        -2.731671   -2.965301    5.196312
 H        -0.702051   -1.555261    5.395085
 H        -0.332156   -0.996667    2.979338
 H        -2.535516   -0.048190    2.496362
 Pd        0.070874   -0.053938    0.211623
 C         0.303199   -3.349986   -3.518242
 C        -0.028768   -0.978493   -3.527055
 H         0.461671   -4.224694   -2.887994
 H        -0.606946   -3.502482   -4.109346
 H         1.159548   -3.270331   -4.213811
 H        -0.039493   -0.086032   -2.895839
 H         0.758235   -0.853157   -4.293436
 H        -0.990512   -1.051977   -4.047958
 C         2.152252   -1.846313    2.998485
 C         1.854555   -4.098907    2.255313
 H         2.006566   -0.794368    2.739620
 H         1.637208   -2.052217    3.944407
 H         3.230917   -2.020058    3.166228
 H         2.938833   -4.309482    2.305166
 H         1.410295   -4.355367    3.223883
 H         1.419544   -4.742123    1.493306
 O         1.225907   -5.073767   -0.811423
 C         1.546199   -6.415180   -1.086336
 H         0.986527   -6.795847   -1.951583
 H         2.612435   -6.426841   -1.314605
 H         1.354320   -7.062355   -0.219726
 C        -1.601519    3.567341   -0.894472
 C        -0.607891    2.604819   -0.931283
 C        -0.131018    2.055780    0.263734
 C        -0.569676    2.551641    1.488323
 C        -1.573421    3.516273    1.530073
 C        -2.104833    4.013592    0.335239
 H        -2.005577    3.997335   -1.805286
 H        -0.185897    2.274785   -1.874778
 H        -0.125805    2.175323    2.404540
 H        -1.922924    3.875027    2.491537
 N         1.516580    1.398768    0.174688
 O         2.120068    1.393261    1.266664
 O         2.089416    1.602810   -0.905131
 O        -3.091908    4.940649    0.261057
 C        -3.656474    5.407005    1.464996
 H        -2.912486    5.918418    2.089253
 H        -4.432200    6.117705    1.177563
 H        -4.109342    4.587954    2.039024
 N         1.584057   -2.699214    1.968489
 N         4.511711   -0.527887   -1.253682
 N         0.147167   -2.158519   -2.697919

107
Product 7a, PRD7a
C         0.677728   -2.387625   -0.688263
 C         1.006041   -1.951616   -2.007266
 C         2.284269   -1.527017   -2.324608
 C         3.309949   -1.493000   -1.361052
 C         3.000565   -1.946146   -0.064829
 C         1.728651   -2.376470    0.277272
 C        -0.519504   -3.281198   -0.510281
 C        -0.306582   -4.643176   -0.823207
 C        -1.344730   -5.556980   -0.747819
 C        -2.622765   -5.132078   -0.390225
 C        -2.853495   -3.797892   -0.093465
 C        -1.794129   -2.863201   -0.121232
 H         2.459985   -1.137326   -3.317120
 H         3.744972   -1.887309    0.715714
 H        -1.188629   -6.604158   -0.978753
 H        -3.425925   -5.858733   -0.363355
 O        -4.087582   -3.316934    0.215420
 C        -5.127664   -4.228760    0.474358
 H        -5.972912   -3.628567    0.814194
 H        -5.417694   -4.779705   -0.429395
 H        -4.847310   -4.940793    1.261160
 P        -1.991754   -1.089025    0.309071
 C        -2.437667   -0.950929    2.105277
 C        -3.691355   -1.680452    2.604334
 C        -1.225333   -1.298303    2.981558
 C        -3.967332   -1.330351    4.070828
 H        -4.559434   -1.436635    1.983201
 C        -1.500237   -0.985276    4.454450
 H        -0.976990   -2.360481    2.857350
 C        -2.768251   -1.680165    4.955558
 H        -4.181023   -0.255100    4.155222
 H        -1.614807    0.102020    4.574320
 H        -2.968029   -1.406958    5.998229
 C        -3.452202   -0.484430   -0.661903
 C        -4.082902    0.792701   -0.078683
 C        -3.014436   -0.283068   -2.120974
 C        -5.230037    1.283129   -0.969275
 H        -4.464081    0.603331    0.931279
 C        -4.170078    0.217507   -2.989136
 H        -2.203556    0.454368   -2.146566
 C        -4.766395    1.503065   -2.410956
 H        -6.042581    0.541511   -0.960842
 H        -4.951422   -0.554361   -3.045578
 H        -5.600636    1.852397   -3.030645
 C         5.450977   -0.667083   -0.565784
 H         5.741272   -1.570954   -0.018260
 H         6.362683   -0.229554   -0.975580
 H         4.994651    0.048761    0.130753
 H        -4.203741   -1.279093   -0.629771
 H        -3.332221    1.583869    0.005376
 H        -5.640596    2.210913   -0.554520
 H        -4.001952    2.292326   -2.422359
 H        -3.815314    0.385475   -4.013323
 H        -2.596236   -1.215327   -2.517616
 H        -3.535925   -2.762239    2.518884
 H        -4.864023   -1.858995    4.415855
 H        -2.614557   -2.768789    4.935811
 H        -0.636121   -1.278928    5.062606
 H        -0.347448   -0.742804    2.637268
 H        -2.613321    0.130319    2.203812
 Pd        0.045654   -0.097700   -0.114371
 C        -0.739004    1.705891    0.291721
 C        -1.011295    2.144230    1.584024
 C        -1.032962    2.575615   -0.767449
 C        -1.614329    3.383049    1.828662
 H        -0.752659    1.523247    2.438266
 C        -1.634949    3.806162   -0.543566
 H        -0.784463    2.294715   -1.787211
 C        -1.943244    4.212448    0.758555
 H        -1.810429    3.679503    2.853513
 H        -1.868849    4.476151   -1.365492
 N         1.803933    0.956624   -0.388463
 O         2.052670    1.465101   -1.485645
 O         2.608530    1.047741    0.544673
 C        -0.074716   -3.097936   -3.843943
 C        -0.039458   -0.697375   -3.796440
 H        -0.085514   -4.003132   -3.236403
 H        -0.991267   -3.071626   -4.443730
 H         0.789131   -3.153568   -4.531518
 H         0.123201    0.169643   -3.150701
 H         0.729386   -0.687293   -4.589467
 H        -1.017506   -0.601985   -4.281574
 C         2.096330   -1.918539    2.628227
 C         1.605607   -4.160466    1.929007
 H         2.063685   -0.869126    2.322298
 H         1.562026   -2.031930    3.578855
 H         3.150759   -2.196368    2.806397
 H         1.034485   -4.775910    1.235440
 H         2.663532   -4.477798    1.887736
 H         1.230108   -4.347101    2.941248
 O         0.961539   -4.969854   -1.200861
 C         1.243564   -6.315401   -1.498378
 H         0.653959   -6.672212   -2.353647
 H         2.303268   -6.349502   -1.752406
 H         1.057100   -6.967198   -0.634119
 O        -2.549537    5.427781    0.874992
 C        -2.807117    5.907338    2.171096
 H        -1.881765    6.015197    2.752932
 H        -3.269233    6.887987    2.045971
 H        -3.498259    5.251710    2.718768
 C         4.716775   -0.254208   -2.902359
 H         5.742822    0.111996   -2.963851
 H         4.551201   -0.905992   -3.767559
 H         4.030169    0.601191   -2.955512
 N         1.441581   -2.747580    1.626282
 N         4.552191   -0.992844   -1.661381
 N        -0.029288   -1.915254   -2.997218

82
Most stable adduct of 5 and Reb, AD5b#1
 C         1.085638   -1.449401   -0.490068
 C         1.151290   -0.665468   -1.670712
 C         2.333302    0.024660   -1.958218
 C         3.445859   -0.024897   -1.127661
 C         3.339946   -0.746964    0.060875
 C         2.189119   -1.453635    0.400942
 C         0.042221   -2.534987   -0.392110
 C         0.389614   -3.769542   -0.979682
 C        -0.523708   -4.814985   -1.001594
 C        -1.797976   -4.657205   -0.459527
 C        -2.157960   -3.450791    0.123606
 C        -1.228397   -2.392575    0.181241
 H         2.390085    0.607114   -2.874276
 H         4.188856   -0.780928    0.740092
 H        -0.268952   -5.766622   -1.453292
 H        -2.496620   -5.484110   -0.507292
 O        -3.376006   -3.191371    0.639975
 C        -4.380423   -4.174674    0.564400
 H        -5.266101   -3.723861    1.011577
 H        -4.593661   -4.445651   -0.477448
 H        -4.104066   -5.074282    1.128752
 P        -1.572326   -0.762280    0.925873
 C         4.740278    0.663323   -1.516813
 H         4.544320    1.222125   -2.441492
 C         5.217940    1.668559   -0.461813
 H         6.149679    2.147328   -0.784518
 H         4.466149    2.446234   -0.304485
 H         5.415769    1.175529    0.497281
 C         5.830810   -0.375147   -1.818855
 H         6.081053   -0.948929   -0.918518
 H         5.499061   -1.083370   -2.585299
 H         6.746666    0.113087   -2.171197
 Pd        0.164460    0.602096    0.521375
 C         0.016540   -0.661242   -2.686521
 C         0.403142   -1.484721   -3.922806
 C        -0.413672    0.758944   -3.070783
 H        -0.852809   -1.142444   -2.228284
 H         0.686352   -2.503576   -3.640285
 H        -0.432596   -1.537003   -4.629700
 H         1.257220   -1.030899   -4.439415
 H        -0.694234    1.336643   -2.183029
 H         0.391321    1.297569   -3.585113
 H        -1.273566    0.723016   -3.749032
 C         2.154901   -2.253899    1.692685
 C         2.409916   -1.355983    2.909990
 C         3.137858   -3.431025    1.642295
 H         1.149222   -2.669853    1.808305
 H         1.688137   -0.532579    2.933866
 H         2.308303   -1.929600    3.837862
 H         3.418230   -0.926248    2.889114
 H         2.930406   -4.070763    0.779041
 H         4.172030   -3.076807    1.557122
 H         3.062268   -4.034785    2.553621
 O         1.638436   -3.841733   -1.516806
 C         2.039584   -5.051797   -2.113446
 H         1.399321   -5.313638   -2.966460
 H         3.057697   -4.886157   -2.466483
 H         2.037030   -5.877376   -1.389514
 C         1.367176    2.460917    0.606278
 C         0.315524    2.567300    1.554374
 C        -0.788257    3.415669    1.258603
 C        -0.878296    4.078552    0.066090
 C         0.154044    3.957528   -0.893828
 C         1.264629    3.186540   -0.619739
 H         2.344646    2.077009    0.889167
 H         0.471999    2.249262    2.580931
 H        -1.736685    4.704563   -0.150874
 H         0.061686    4.502410   -1.825612
 O         2.342989    3.072404   -1.432969
 C         2.320872    3.749070   -2.666622
 H         2.234304    4.834427   -2.527710
 H         3.271349    3.521442   -3.151658
 H         1.494893    3.399540   -3.299361
 Br       -2.148600    3.607811    2.567190
 C        -3.284977   -0.279797    0.263681
 C        -1.966323   -1.136497    2.735832
 F        -3.334523    1.056499    0.145904
 F        -3.450530   -0.790237   -0.969609
 F        -4.331913   -0.641214    1.013066
 F        -2.310978    0.010585    3.340015
 F        -2.913090   -2.034373    3.013100
 F        -0.826994   -1.578354    3.306617

82
Adduct of 5 and Reb, AD5b#2
C        1.125617   -1.448218   -0.581792
 C        1.233623   -0.723492   -1.790476
 C        2.393531    0.004822   -2.032234
 C        3.451084    0.045418   -1.123405
 C        3.304252   -0.633633    0.080130
 C        2.161280   -1.386073    0.371576
 C        0.034485   -2.477065   -0.459111
 C        0.310912   -3.729075   -1.048052
 C       -0.649863   -4.730558   -1.051681
 C       -1.909764   -4.506647   -0.500510
 C       -2.205205   -3.278548    0.072746
 C       -1.223858   -2.265881    0.123953
 H        2.481811    0.563521   -2.962079
 H        4.098493   -0.597429    0.818734
 H       -0.445070   -5.696499   -1.498310
 H       -2.648918   -5.297869   -0.537291
 O       -3.410183   -2.954770    0.583016
 C       -4.443416   -3.910202    0.577470
 H       -5.300282   -3.418299    1.037441
 H       -4.701060   -4.212818   -0.445479
 H       -4.171830   -4.796242    1.165068
 P       -1.495480   -0.630349    0.890224
 C        4.721699    0.790948   -1.494978
 H        4.417679    1.681138   -2.064529
 C        5.543689    1.263311   -0.292591
 H        6.354122    1.920386   -0.625297
 H        4.930721    1.811386    0.431220
 H        6.004567    0.417884    0.231485
 C        5.582087   -0.076819   -2.427304
 H        5.895001   -0.991954   -1.911087
 H        5.023298   -0.370784   -3.321954
 H        6.482008    0.462896   -2.743952
 Pd       0.214398    0.792831    0.666074
 C        0.125370   -0.739342   -2.832058
 C        0.610728   -1.365810   -4.145632
 C       -0.456292    0.662852   -3.050166
 H       -0.689172   -1.365601   -2.455512
 H        1.016012   -2.367597   -3.969135
 H       -0.213562   -1.442851   -4.863666
 H        1.399662   -0.760270   -4.606856
 H       -0.828466    1.075004   -2.105712
 H        0.295574    1.359479   -3.437364
 H       -1.284272    0.626832   -3.767693
 C        2.107055   -2.200479    1.655000
 C        2.411947   -1.359339    2.898621
 C        3.045082   -3.412301    1.555542
 H        1.088078   -2.582648    1.770028
 H        1.741747   -0.496298    2.958975
 H        2.279743   -1.963412    3.803081
 H        3.442113   -0.985227    2.895590
 H        2.808179   -4.017173    0.674762
 H        4.089321   -3.088730    1.469336
 H        2.957899   -4.041383    2.448661
 O        1.545291   -3.861487   -1.606057
 C        1.876581   -5.090553   -2.206980
 H        1.202325   -5.327325   -3.040793
 H        2.890875   -4.971022   -2.588605
 H        1.857423   -5.912372   -1.478991
 C        1.288807    3.463254   -1.550148
 C        2.007342    3.009297   -0.475746
 C        1.351835    2.726041    0.751089
 C       -0.030808    2.999902    0.893006
 C       -0.745604    3.495897   -0.232427
 C       -0.103681    3.690834   -1.438037
 H        1.768259    3.651061   -2.505048
 H        3.077541    2.863053   -0.552781
 H       -0.484166    3.075791    1.875943
 H       -1.800809    3.703546   -0.107895
 O       -0.709530    4.098313   -2.581985
 C       -2.116036    4.194527   -2.573806
 H       -2.461938    4.992542   -1.903809
 H       -2.408178    4.433474   -3.597104
 H       -2.576097    3.244565   -2.272136
 Br       2.447803    2.552019    2.323958
 C       -3.189108   -0.066131    0.234158
 C       -1.936819   -0.996174    2.694061
 F       -3.200669    1.279986    0.172710
 F       -3.359244   -0.516157   -1.019684
 F       -4.257434   -0.415925    0.958593
 F       -2.273721    0.166881    3.280901
 F       -2.911316   -1.867895    2.959351
 F       -0.824974   -1.456874    3.297041

82
Transition state 5b, TS5b
C          0.939175   -2.400371   -0.581890
 C          1.211661   -1.829498   -1.838289
 C          2.458160   -1.241209   -2.051462
 C          3.441110   -1.207800   -1.066736
 C          3.137031   -1.753251    0.178798
 C          1.902815   -2.340473    0.445855
 C         -0.271137   -3.269246   -0.384708
 C         -0.109118   -4.624051   -0.744034
 C         -1.134242   -5.535718   -0.533785
 C         -2.329013   -5.132263    0.057370
 C         -2.507666   -3.806185    0.422741
 C         -1.492280   -2.856947    0.173028
 H          2.675704   -0.801932   -3.022474
 H          3.884113   -1.725407    0.967803
 H         -1.016710   -6.578064   -0.806060
 H         -3.104120   -5.868501    0.233724
 O         -3.607520   -3.340546    1.046578
 C         -4.694635   -4.203854    1.276041
 H         -5.458463   -3.590751    1.754084
 H         -5.087282   -4.610843    0.335768
 H         -4.416662   -5.027697    1.945523
 P         -1.678705   -1.080445    0.558304
 C          4.817294   -0.643244   -1.368936
 H          4.751571   -0.130158   -2.337253
 C          5.289018    0.383709   -0.333317
 H          6.254226    0.809237   -0.629766
 H          4.567564    1.200421   -0.234296
 H          5.417876   -0.072446    0.654940
 C          5.839371   -1.781366   -1.511362
 H          5.949763   -2.320780   -0.563063
 H          5.522680   -2.501944   -2.272445
 H          6.822867   -1.388355   -1.793421
 Pd         0.093336    0.260930    0.243491
 C          0.195979   -1.867507   -2.967942
 C          0.641845   -2.841966   -4.066972
 C         -0.078220   -0.469544   -3.535410
 H         -0.749835   -2.238802   -2.560167
 H          0.819208   -3.838444   -3.650876
 H         -0.121666   -2.917796   -4.849583
 H          1.573216   -2.500857   -4.534336
 H         -0.392689    0.212399   -2.738941
 H          0.811493   -0.046925   -4.015945
 H         -0.875125   -0.513171   -4.286084
 C          1.635833   -2.920693    1.826148
 C          1.893902   -1.892880    2.935564
 C          2.445253   -4.206234    2.041536
 H          0.576492   -3.188188    1.886530
 H          1.343108   -0.965643    2.740173
 H          1.572055   -2.292499    3.903864
 H          2.957439   -1.640456    3.016729
 H          2.224188   -4.938881    1.258367
 H          3.521677   -3.999344    2.011936
 H          2.213066   -4.653805    3.014594
 O          1.096863   -4.953476   -1.282212
 C          1.314324   -6.291027   -1.662102
 H          0.599723   -6.613923   -2.430872
 H          2.323069   -6.323155   -2.074705
 H          1.253937   -6.971024   -0.801777
 C         -1.976666    3.521771   -1.089292
 C         -0.791485    2.806103   -1.053057
 C         -0.242600    2.451060    0.185653
 C         -0.817998    2.906865    1.370045
 C         -2.009834    3.625404    1.324842
 C         -2.599836    3.927577    0.095141
 H         -2.439282    3.780241   -2.036011
 H         -0.304126    2.505607   -1.973767
 H         -0.360231    2.672145    2.324047
 H         -2.462153    3.938818    2.258621
 O         -3.759346    4.618593   -0.054518
 C         -4.443814    5.017018    1.109649
 H         -3.843643    5.708945    1.715389
 H         -5.345288    5.528378    0.769636
 H         -4.728085    4.152892    1.724831
 Br         1.814985    2.048543    0.190381
 C         -3.163647   -0.525183   -0.476822
 C         -2.442971   -1.014994    2.298172
 F         -3.497117    0.716925   -0.093026
 F         -4.276004   -1.263096   -0.447001
 F         -2.767880   -0.472816   -1.762810
 F         -3.779599   -0.996507    2.355947
 F         -2.021771    0.109267    2.904883
 F         -1.997990   -2.047572    3.031389

82
Product 5b, PRD5b
C        1.369599   -1.593622   -0.749367
 C        1.676913   -1.284459   -2.098244
 C        2.938487   -0.776135   -2.395366
 C        3.901904   -0.564507   -1.415375
 C        3.569010   -0.838451   -0.088489
 C        2.325304   -1.338755    0.268074
 C        0.274782   -2.590093   -0.485523
 C        0.645013   -3.947235   -0.594671
 C       -0.307892   -4.944732   -0.435181
 C       -1.642997   -4.625761   -0.193997
 C       -2.030015   -3.297839   -0.092969
 C       -1.058995   -2.279681   -0.204195
 H        3.176990   -0.524782   -3.425566
 H        4.296615   -0.640379    0.692536
 H       -0.034045   -5.990198   -0.516952
 H       -2.367592   -5.425708   -0.100976
 O       -3.300740   -2.886232    0.077794
 C       -4.328626   -3.844697    0.184672
 H       -5.249919   -3.275904    0.306933
 H       -4.394978   -4.457540   -0.722695
 H       -4.179336   -4.491749    1.057546
 P       -1.447717   -0.516732   -0.062236
 C        5.282970   -0.070611   -1.801489
 H        5.192158    0.386518   -2.794772
 C        5.830438    0.999288   -0.850777
 H        6.757150    1.420881   -1.255216
 H        5.103528    1.805542   -0.717002
 H        6.065633    0.580732    0.134903
 C        6.250450   -1.259220   -1.913037
 H        6.363143   -1.755173   -0.941316
 H        5.886002   -2.002317   -2.630605
 H        7.241224   -0.922125   -2.238296
 Pd       0.346790    0.793230   -0.498384
 C        0.689224   -1.556583   -3.222589
 C        1.171936   -2.722291   -4.096418
 C        0.412068   -0.300425   -4.058442
 H       -0.263313   -1.858611   -2.775810
 H        1.350980   -3.617248   -3.491498
 H        0.426313   -2.962304   -4.862367
 H        2.109593   -2.468048   -4.603841
 H        0.067273    0.524621   -3.425538
 H        1.309543    0.044149   -4.583318
 H       -0.357718   -0.510383   -4.809402
 C        2.012002   -1.626426    1.727291
 C        2.262661   -0.395179    2.608348
 C        2.796024   -2.844917    2.232156
 H        0.945362   -1.862678    1.804614
 H        1.764113    0.488219    2.196717
 H        1.883869   -0.572083    3.620930
 H        3.331047   -0.165787    2.686237
 H        2.574305   -3.732223    1.631299
 H        3.875178   -2.661725    2.173612
 H        2.544908   -3.057830    3.277285
 O        1.952918   -4.183019   -0.872628
 C        2.384447   -5.519157   -0.986682
 H        1.875057   -6.037567   -1.809688
 H        3.452287   -5.467392   -1.199045
 H        2.227340   -6.072655   -0.051634
 C       -2.006270    4.367013   -0.339857
 C       -1.350602    3.230791   -0.791835
 C       -0.640629    2.428922    0.102138
 C       -0.557429    2.803998    1.435814
 C       -1.211835    3.948546    1.898241
 C       -1.946577    4.730232    1.008904
 H       -2.563071    4.999436   -1.024068
 H       -1.381565    2.986263   -1.847857
 H        0.023103    2.217291    2.140483
 H       -1.127437    4.210674    2.946969
 O       -2.627243    5.859144    1.349311
 C       -2.537705    6.300843    2.681642
 H       -1.499062    6.517502    2.965489
 H       -3.123931    7.219517    2.736922
 H       -2.954057    5.564768    3.383027
 Br       2.149325    2.355959   -1.017931
 C       -2.979111   -0.278156   -1.169437
 C       -2.166771   -0.287044    1.677606
 F       -2.939974    0.926716   -1.743938
 F       -4.145895   -0.378117   -0.530302
 F       -2.948535   -1.187469   -2.155539
 F       -2.906498    0.821240    1.722279
 F       -1.126915   -0.145835    2.518557
 F       -2.902977   -1.295762    2.143465

80
Pd0(C6F5-BrettPhos), 8
C        0.801423   -2.663942   -0.624409
 C        0.954257   -2.203349   -1.929999
 C        2.014157   -1.323147   -2.227737
 C        2.858836   -0.835824   -1.250289
 C        2.711170   -1.320846    0.071709
 C        1.739072   -2.289320    0.397748
 C       -0.403213   -3.477921   -0.254601
 C       -0.400294   -4.855964   -0.545981
 C       -1.517555   -5.634584   -0.281001
 C       -2.678454   -5.049817    0.221068
 C       -2.715453   -3.686885    0.473836
 C       -1.561689   -2.894385    0.289418
 H        2.135542   -0.970497   -3.249314
 H        3.462163   -1.060513    0.812273
 H       -1.518712   -6.699136   -0.484107
 H       -3.551917   -5.671145    0.379612
 O       -3.836532   -3.027718    0.853878
 C       -5.031715   -3.747603    1.040098
 H       -5.774508   -3.007587    1.340175
 H       -5.355151   -4.231767    0.110178
 H       -4.929335   -4.502946    1.829631
 C        3.927329    0.189265   -1.571594
 H        3.840467    0.422015   -2.640849
 C        3.698830    1.490821   -0.790099
 H        4.433481    2.251250   -1.078323
 H        2.695579    1.888239   -0.977568
 H        3.795919    1.321698    0.288826
 C        5.339854   -0.360235   -1.328317
 H        5.505238   -0.569504   -0.264914
 H        5.501874   -1.289748   -1.883536
 H        6.095803    0.367240   -1.644391
 Pd       0.588047   -0.389609    0.781494
 C       -0.033047   -2.554706   -3.030037
 C        0.594466   -3.506360   -4.056441
 C       -0.596391   -1.296916   -3.708572
 H       -0.879027   -3.073528   -2.572274
 H        0.946241   -4.419275   -3.567085
 H       -0.135656   -3.779122   -4.827175
 H        1.450910   -3.036100   -4.554559
 H       -0.890393   -0.548811   -2.964823
 H        0.141255   -0.830060   -4.371216
 H       -1.475648   -1.547972   -4.312269
 C        1.851817   -3.101454    1.685332
 C        2.418498   -2.320175    2.874223
 C        2.711814   -4.347873    1.418665
 H        0.845039   -3.434667    1.956400
 H        1.877275   -1.381416    3.033329
 H        2.335248   -2.920639    3.786146
 H        3.480658   -2.087248    2.734128
 H        2.314116   -4.933137    0.586214
 H        3.738308   -4.053504    1.167787
 H        2.749172   -4.983265    2.311275
 O        0.744181   -5.338293   -1.106408
 C        0.808284   -6.711214   -1.411848
 H        0.040610   -6.997390   -2.142667
 H        1.795419   -6.873800   -1.845705
 H        0.702248   -7.329449   -0.510694
 P       -1.549348   -1.105588    0.772566
 C       -2.665217   -0.267266   -0.433699
 C       -2.540330   -1.118460    2.340953
 C       -3.215673   -0.810217   -1.591625
 C       -2.843169    1.106644   -0.256169
 C       -3.858947   -0.700501    2.520294
 C       -1.880149   -1.546033    3.491905
 C       -3.885327   -0.028620   -2.527710
 C       -3.515534    1.907269   -1.163222
 C       -4.470394   -0.678972    3.766580
 C       -2.465576   -1.541283    4.750756
 C       -4.039494    1.331873   -2.315054
 C       -3.771855   -1.097991    4.890577
 F       -0.627669   -2.003723    3.416935
 F       -1.784404   -1.962614    5.813260
 F       -4.354092   -1.087340    6.083638
 F       -5.736210   -0.281279    3.883670
 F       -4.624607   -0.332046    1.491455
 F       -2.358639    1.692922    0.842781
 F       -3.662940    3.210332   -0.942730
 F       -4.681928    2.080862   -3.202909
 F       -4.373112   -0.589137   -3.632653
 F       -3.113645   -2.107029   -1.887471

98
Most stable adduct of 8 and Rea, AD8a#1
C        0.653715   -2.298599   -0.441824
 C        0.840674   -1.708155   -1.718073
 C        2.086362   -1.155951   -2.039625
 C        3.161065   -1.181730   -1.161901
 C        2.951107   -1.726282    0.105752
 C        1.726749   -2.264142    0.493362
 C       -0.489905   -3.259308   -0.208541
 C       -0.227797   -4.614395   -0.503584
 C       -1.200243   -5.580491   -0.283487
 C       -2.464461   -5.225487    0.187595
 C       -2.758477   -3.892568    0.427136
 H        2.223623   -0.713405   -3.023420
 H        3.771258   -1.739021    0.819569
 H       -0.999897   -6.626359   -0.484630
 H       -3.208076   -6.000216    0.333481
 O       -3.975938   -3.434914    0.802259
 C       -5.061876   -4.331719    0.834076
 H       -5.935137   -3.725808    1.077068
 H       -5.206916   -4.810699   -0.142286
 H       -4.927236   -5.101687    1.604293
 C        4.520228   -0.653319   -1.580064
 H        4.399613   -0.201718   -2.573772
 C        5.042737    0.439690   -0.639473
 H        6.016535    0.807031   -0.983487
 H        4.348827    1.284015   -0.607506
 H        5.175427    0.058530    0.379869
 C        5.531650   -1.801715   -1.706125
 H        5.695571   -2.283480   -0.734952
 H        5.173428   -2.566367   -2.403277
 H        6.498313   -1.430863   -2.065763
 Pd      -0.070584   -0.087165    0.234951
 C       -0.232123   -1.781847   -2.793542
 C        0.190401   -2.752034   -3.905214
 C       -0.590864   -0.400470   -3.354083
 H       -1.134930   -2.196120   -2.341445
 H        0.429708   -3.734013   -3.484790
 H       -0.614401   -2.872135   -4.639191
 H        1.079063   -2.385017   -4.431908
 H       -0.903718    0.278548   -2.551842
 H        0.263822    0.056895   -3.866648
 H       -1.406826   -0.484439   -4.081645
 C        1.577201   -2.849136    1.889948
 C        2.018783   -1.853499    2.970596
 C        2.339315   -4.174761    2.025467
 H        0.514941   -3.053669    2.055950
 H        1.512084   -0.892297    2.843143
 H        1.775096   -2.241505    3.965391
 H        3.100246   -1.677488    2.940022
 H        2.004880   -4.900021    1.278932
 H        3.415234   -4.019141    1.881791
 H        2.189661   -4.604154    3.022546
 O        1.007471   -4.882574   -1.009570
 C        1.327579   -6.219063   -1.315176
 H        0.649444   -6.632076   -2.073571
 H        2.342679   -6.198289   -1.712463
 H        1.302474   -6.854603   -0.419716
 C        0.216503    3.204739   -1.152678
 C       -0.731765    3.466032   -0.148364
 C       -0.671682    2.785133    1.041123
 C        0.320044    1.796254    1.295801
 C        1.331869    1.588134    0.320886
 C        1.239826    2.296432   -0.916636
 H        0.148041    3.741783   -2.090613
 H       -1.523476    4.187801   -0.308640
 H        0.458643    1.463587    2.318930
 H        2.277632    1.112936    0.567354
 N       -1.681989    3.018954    2.049974
 O       -1.684678    2.283476    3.034121
 O       -2.485891    3.925472    1.873674
 O        2.234427    2.029704   -1.786564
 C        2.182154    2.608039   -3.072153
 H        3.041896    2.209492   -3.612003
 H        1.258560    2.327445   -3.593037
 H        2.257975    3.701230   -3.023077
 C       -1.768113   -2.909513    0.242814
 P       -2.082031   -1.128293    0.494798
 C       -3.276231   -0.630821   -0.820386
 C       -3.050268   -0.992079    2.051373
 C       -3.684548   -1.381064   -1.919998
 C       -3.653786    0.713331   -0.827082
 C       -4.430772   -0.836918    2.171683
 C       -2.318524   -0.928556    3.236364
 C       -4.386666   -0.818337   -2.981058
 C       -4.356570    1.301398   -1.864652
 C       -5.042686   -0.599815    3.394346
 C       -2.902136   -0.693941    4.472011
 C       -4.724030    0.525597   -2.957281
 C       -4.276287   -0.523178    4.549591
 F       -0.995733   -1.106948    3.216241
 F       -2.157529   -0.639315    5.571338
 F       -4.858677   -0.303979    5.720902
 F       -6.365067   -0.460830    3.465957
 F       -5.238100   -0.915001    1.111678
 F       -3.331408    1.486459    0.210850
 F       -4.677544    2.590135   -1.822490
 F       -5.394062    1.066041   -3.967561
 F       -4.735259   -1.572054   -4.021805
 F       -3.401968   -2.681716   -2.039123

98
Adduct of 8 and Rea,AD8a#2
C       1.127898   -1.213532   -0.491676
 C       1.133461   -0.492574   -1.719250
 C       2.249629    0.259070   -2.056281
 C       3.381100    0.331755   -1.238676
 C       3.342748   -0.327585   -0.019855
 C       2.241697   -1.102796    0.377466
 C       0.136889   -2.339940   -0.319525
 C       0.516360   -3.583006   -0.870036
 C      -0.330836   -4.678580   -0.775343
 C      -1.585816   -4.559094   -0.178288
 C      -1.995552   -3.334351    0.323804
 C      -1.125905   -2.227208    0.273598
 H       2.248798    0.808719   -2.995544
 H       4.189012   -0.257592    0.654464
 H      -0.040065   -5.641820   -1.177813
 H      -2.233364   -5.427132   -0.138456
 O      -3.221458   -3.097329    0.847395
 C      -4.171204   -4.137634    0.864727
 H      -5.074617   -3.701627    1.291991
 H      -4.382888   -4.499064   -0.149192
 H      -3.838505   -4.975310    1.490588
 C       4.593234    1.108311   -1.725845
 H       4.217869    2.055560   -2.140498
 C       5.605474    1.444892   -0.629293
 H       6.378810    2.111486   -1.025427
 H       5.133687    1.932913    0.229262
 H       6.108828    0.540791   -0.266129
 C       5.279544    0.346063   -2.871198
 H       5.667763   -0.612486   -2.507136
 H       4.582066    0.136736   -3.688852
 H       6.118915    0.923935   -3.274078
 Pd      0.298748    0.721567    0.776326
 C      -0.034902   -0.567207   -2.688837
 C       0.383476   -1.231003   -4.007323
 C      -0.666954    0.810962   -2.924738
 H      -0.804276   -1.203181   -2.246679
 H       0.833810   -2.210889   -3.818964
 H      -0.485197   -1.365569   -4.661614
 H       1.117964   -0.620857   -4.545656
 H      -1.004634    1.247485   -1.978215
 H       0.043499    1.514718   -3.372413
 H      -1.526768    0.724972   -3.600732
 C       2.343757   -1.916610    1.660251
 C       2.754751   -1.062662    2.865165
 C       3.315578   -3.091486    1.471909
 H       1.353868   -2.332133    1.872632
 H       2.073188   -0.220285    3.010828
 H       2.739899   -1.670220    3.776741
 H       3.765902   -0.657626    2.753111
 H       3.026235   -3.712273    0.619310
 H       4.332845   -2.724582    1.291024
 H       3.337260   -3.716556    2.371889
 O       1.728621   -3.612907   -1.486321
 C       2.168390   -4.832671   -2.035272
 H       1.489674   -5.187688   -2.821919
 H       3.147229   -4.628558   -2.469579
 H       2.269076   -5.607700   -1.263822
 C       1.360127    3.628759   -1.213337
 C       2.074698    3.121813   -0.169481
 C       1.397128    2.675421    1.000116
 C      -0.010173    2.852617    1.140453
 C      -0.717096    3.424463    0.037996
 C      -0.052856    3.762393   -1.120542
 H       1.847396    3.951390   -2.126963
 H       3.153542    3.052411   -0.205550
 H      -0.456764    2.880461    2.127725
 H      -1.779046    3.600438    0.154155
 N       2.203446    2.442617    2.198664
 O       1.626430    2.345739    3.275803
 O       3.418350    2.352652    2.067166
 O      -0.638780    4.262338   -2.235244
 C      -2.046271    4.327104   -2.264915
 H      -2.438584    5.011323   -1.502205
 H      -2.311815    4.700082   -3.254559
 H      -2.485875    3.332273   -2.119802
 P      -1.561679   -0.589852    0.952705
 C      -2.949263    0.067920   -0.061860
 C      -2.368764   -0.963798    2.569594
 C      -3.420316   -0.429626   -1.273155
 C      -3.431352    1.322632    0.311789
 C      -3.738211   -1.036439    2.827068
 C      -1.529184   -1.155668    3.666327
 C      -4.280601    0.300600   -2.087509
 C      -4.286084    2.072161   -0.475773
 C      -4.242028   -1.264158    4.100253
 C      -2.003632   -1.388411    4.950311
 C      -4.713570    1.557034   -1.693130
 C      -3.372414   -1.439255    5.168385
 F      -3.053885    1.852016    1.480955
 F      -4.667984    3.287902   -0.089472
 F      -5.517149    2.268097   -2.474747
 F      -4.678703   -0.202024   -3.253079
 F      -3.050959   -1.624769   -1.737576
 F      -4.643542   -0.904460    1.856116
 F      -5.556993   -1.331496    4.297576
 F      -3.848784   -1.663827    6.385741
 F      -1.158986   -1.567285    5.960238
 F      -0.206599   -1.134592    3.507265

98
Transition state 8a, TS8a
C       0.740735   -2.405333   -0.507798
 C       0.758412   -2.128118   -1.894956
 C       1.879998   -1.503397   -2.447861
 C       2.991631   -1.165923   -1.685301
 C       2.944898   -1.423152   -0.315243
 C       1.846828   -2.022561    0.293887
 C      -0.289001   -3.343085    0.071109
 C       0.081659   -4.701997    0.167389
 C      -0.774302   -5.622112    0.758331
 C      -2.034627   -5.236346    1.216183
 C      -2.447648   -3.923874    1.058619
 C      -1.572514   -2.977734    0.494288
 H       1.892190   -1.292402   -3.514283
 H       3.789228   -1.133187    0.303464
 H      -0.484253   -6.661083    0.862710
 H      -2.684937   -5.982075    1.658136
 O      -3.684834   -3.465642    1.373132
 C      -4.679419   -4.400729    1.725186
 H      -5.602334   -3.828794    1.825757
 H      -4.801337   -5.159071    0.941902
 H      -4.452257   -4.891631    2.679610
 C       4.220685   -0.553634   -2.329683
 H       3.992957   -0.413876   -3.394466
 C       4.559611    0.821833   -1.743454
 H       5.417952    1.253830   -2.271131
 H       3.710626    1.504925   -1.822550
 H       4.820091    0.746850   -0.681812
 C       5.416980   -1.511237   -2.230632
 H       5.690047   -1.686422   -1.183262
 H       5.189978   -2.481226   -2.686102
 H       6.291314   -1.087541   -2.737378
 Pd     -0.243552    0.034886   -0.316433
 C      -0.359143   -2.592838   -2.814667
 C       0.113063   -3.773444   -3.674515
 C      -0.922821   -1.456274   -3.675863
 H      -1.172199   -2.971407   -2.191615
 H       0.498781   -4.579098   -3.041529
 H      -0.714414   -4.166430   -4.276014
 H       0.913835   -3.466467   -4.356980
 H      -1.225357   -0.604899   -3.055150
 H      -0.184539   -1.090571   -4.397559
 H      -1.795174   -1.805105   -4.241345
 C       1.873699   -2.277909    1.794124
 C       2.260465   -1.018484    2.580542
 C       2.814145   -3.438100    2.149843
 H       0.862083   -2.558760    2.103956
 H       1.688268   -0.152245    2.242217
 H       2.080396   -1.172811    3.650110
 H       3.321187   -0.775900    2.452856
 H       2.531855   -4.354747    1.626721
 H       3.846440   -3.196757    1.869740
 H       2.793340   -3.628044    3.229117
 O       1.294975   -5.022056   -0.355759
 C       1.720970   -6.362624   -0.286253
 H       1.034834   -7.030907   -0.822757
 H       2.699044   -6.388772   -0.766894
 H       1.820892   -6.700267    0.753957
 C      -2.276112    3.621376    0.349863
 C      -1.386700    2.815705   -0.339419
 C      -0.487696    2.021569    0.375596
 C      -0.384478    2.141345    1.756709
 C      -1.283349    2.944848    2.454527
 C      -2.250754    3.667619    1.751225
 H      -3.008993    4.224953   -0.175359
 H      -1.390687    2.780219   -1.423613
 H       0.391057    1.604552    2.290935
 H      -1.210696    2.999556    3.534750
 N       1.091778    1.618348   -0.477133
 O       2.065283    1.594581    0.274663
 O       1.143069    1.985277   -1.657221
 O      -3.187742    4.456250    2.331293
 C      -3.223033    4.519487    3.739440
 H      -2.291975    4.932170    4.148576
 H      -4.049894    5.185088    3.989730
 H      -3.407619    3.533861    4.185351
 P      -2.100671   -1.269555    0.175921
 C      -3.396624   -1.379020   -1.131715
 C      -2.975895   -0.704931    1.690953
 C      -3.788862   -2.509157   -1.846991
 C      -3.915797   -0.164936   -1.585052
 C      -4.322484   -0.368742    1.815525
 C      -2.166668   -0.412727    2.787883
 C      -4.622189   -2.430337   -2.958414
 C      -4.750757   -0.054320   -2.683221
 C      -4.816702    0.300619    2.927922
 C      -2.630185    0.253952    3.910301
 C      -5.106399   -1.202112   -3.380329
 C      -3.964374    0.624226    3.973702
 F      -3.610252    0.956679   -0.931652
 F      -5.213405    1.130751   -3.065768
 F      -5.903978   -1.123531   -4.436293
 F      -4.957073   -3.537603   -3.615677
 F      -3.365704   -3.735742   -1.534954
 F      -0.877805   -0.761825    2.774300
 F      -1.802441    0.562933    4.905337
 F      -4.422053    1.289708    5.030091
 F      -6.105189    0.622669    2.998447
 F      -5.210492   -0.677617    0.869510

98
Product 8a, PRD8a
C       0.728365   -2.309935   -0.573870
 C       0.993732   -1.815806   -1.881721
 C       2.248520   -1.289453   -2.166165
 C       3.273186   -1.260965   -1.224245
 C       3.001718   -1.737706    0.054946
 C       1.756511   -2.254896    0.407978
 C      -0.422577   -3.266785   -0.384253
 C      -0.155705   -4.614737   -0.709682
 C      -1.143113   -5.580156   -0.565950
 C      -2.424856   -5.233140   -0.139342
 C      -2.720164   -3.908242    0.137053
 C      -1.715632   -2.927384    0.026547
 H       2.437780   -0.883848   -3.156304
 H       3.778173   -1.692981    0.811425
 H      -0.939300   -6.619684   -0.794450
 H      -3.178512   -6.006656   -0.052465
 O      -3.943199   -3.453003    0.491353
 C      -5.020657   -4.361110    0.552000
 H      -5.891278   -3.764252    0.823365
 H      -5.190212   -4.838662   -0.420660
 H      -4.852318   -5.131016    1.315203
 C       4.644165   -0.731153   -1.596015
 H       4.546386   -0.253812   -2.579108
 C       5.153837    0.331008   -0.614774
 H       6.096213    0.752856   -0.982308
 H       4.425081    1.136796   -0.495437
 H       5.346511   -0.098727    0.374874
 C       5.641718   -1.891286   -1.731592
 H       5.776633   -2.399880   -0.769415
 H       5.295314   -2.632759   -2.459952
 H       6.620235   -1.519665   -2.055818
 Pd     -0.043419   -0.052711    0.141629
 C      -0.906843    1.706041    0.564773
 C      -1.114931    2.124780    1.872744
 C      -1.299672    2.542585   -0.484584
 C      -1.743811    3.342893    2.146029
 H      -0.775618    1.514202    2.704940
 C      -1.932399    3.750414   -0.225193
 H      -1.098109    2.262372   -1.515259
 C      -2.165096    4.153663    1.093132
 H      -1.889517    3.639267    3.179070
 H      -2.243824    4.407561   -1.031196
 N       1.648848    1.102366    0.046022
 O       1.981409    1.636594   -1.010434
 O       2.332066    1.203151    1.064590
 C      -0.038699   -1.915353   -2.989845
 C       0.462813   -2.812111   -4.129458
 C      -0.466195   -0.534097   -3.502447
 H      -0.925771   -2.396355   -2.579092
 H       0.761247   -3.792382   -3.743892
 H      -0.326157   -2.955582   -4.876157
 H       1.328165   -2.369959   -4.635525
 H      -0.842808    0.087681   -2.682104
 H       0.371670    0.004188   -3.958350
 H      -1.256833   -0.637790   -4.255359
 C       1.558792   -2.812853    1.808864
 C       2.103756   -1.863800    2.886396
 C       2.199462   -4.202208    1.944091
 H       0.483151   -2.925024    1.975719
 H       1.817672   -0.826073    2.693939
 H       1.727884   -2.162573    3.870638
 H       3.198190   -1.899762    2.930248
 H       1.782657   -4.911539    1.224237
 H       3.279987   -4.142737    1.769173
 H       2.040612   -4.596187    2.954254
 O       1.095901   -4.871765   -1.169433
 C       1.432572   -6.200853   -1.493195
 H       0.794408   -6.592751   -2.295840
 H       2.466354   -6.168890   -1.837251
 H       1.362695   -6.858177   -0.616381
 O      -2.797936    5.349764    1.242561
 C      -2.983520    5.835115    2.549525
 H      -2.025745    5.968194    3.070146
 H      -3.473566    6.804422    2.445698
 H      -3.624702    5.169924    3.144051
 P      -2.049454   -1.170105    0.356952
 C      -3.316587   -0.574460   -0.832776
 C      -2.892050   -1.125649    1.991792
 C      -3.574100   -1.172861   -2.064318
 C      -3.930213    0.661439   -0.608672
 C      -4.271205   -1.115065    2.212836
 C      -2.089762   -1.062766    3.130463
 C      -4.331477   -0.549491   -3.047712
 C      -4.694506    1.302906   -1.570587
 C      -4.814643   -1.037636    3.487376
 C      -2.606075   -0.980714    4.416155
 C      -4.886804    0.697882   -2.805796
 C      -3.980848   -0.968740    4.595444
 F      -0.762135   -1.083999    3.021358
 F      -1.792451   -0.920304    5.464241
 F      -4.496369   -0.898032    5.813580
 F      -6.134448   -1.034762    3.650537
 F      -5.146440   -1.167608    1.211356
 F      -3.831154    1.252232    0.577942
 F      -5.247167    2.480739   -1.312246
 F      -5.611052    1.298639   -3.738898
 F      -4.523380   -1.150636   -4.218591
 F      -3.102671   -2.384304   -2.369929

86
Pd0(o-tol-BrettPhos), 9
C       0.740648   -2.534992   -0.690026
 C       0.834261   -1.994944   -1.968354
 C       1.894374   -1.110313   -2.263497
 C       2.793390   -0.694887   -1.303284
 C       2.707126   -1.257863   -0.005006
 C       1.736487   -2.234067    0.308598
 C      -0.444955   -3.360698   -0.285051
 C      -0.435261   -4.740149   -0.562818
 C      -1.487707   -5.553742   -0.159672
 C      -2.597305   -4.991105    0.461534
 C      -2.655283   -3.621716    0.684365
 C      -1.561402   -2.791399    0.362097
 H       1.973305   -0.696923   -3.265806
 H       3.508334   -1.065402    0.703416
 H      -1.474279   -6.621740   -0.343382
 H      -3.435791   -5.623511    0.734258
 O      -3.778736   -3.019769    1.155435
 C      -4.524863   -3.671541    2.160285
 H      -5.126710   -2.894832    2.636296
 H      -5.186218   -4.441122    1.741140
 H      -3.864135   -4.125586    2.908753
 C       3.855297    0.339561   -1.616509
 H       3.743254    0.607077   -2.675311
 C       3.642045    1.614550   -0.787673
 H       4.375198    2.383178   -1.058722
 H       2.637192    2.019484   -0.948368
 H       3.750586    1.406044    0.283262
 C       5.275084   -0.211071   -1.424355
 H       5.471146   -0.442959   -0.370907
 H       5.423846   -1.127498   -2.004532
 H       6.020645    0.525442   -1.744638
 Pd      0.664324   -0.380198    0.887455
 C      -0.197767   -2.288459   -3.045567
 C       0.359348   -3.288562   -4.069131
 C      -0.698759   -1.015591   -3.741407
 H      -1.064166   -2.753623   -2.562646
 H       0.665567   -4.215088   -3.575450
 H      -0.394075   -3.525512   -4.829751
 H       1.234748   -2.869282   -4.580003
 H      -1.009589   -0.259675   -3.014056
 H       0.073735   -0.576710   -4.383596
 H      -1.560416   -1.248626   -4.376715
 C       1.920330   -3.138432    1.526388
 C       2.532378   -2.441592    2.746337
 C       2.786450   -4.347834    1.136513
 H       0.930712   -3.509315    1.814456
 H       2.000294   -1.516342    2.995140
 H       2.491066   -3.108589    3.614650
 H       3.586506   -2.190551    2.579824
 H       2.369572   -4.867523    0.271427
 H       3.800586   -4.018275    0.879294
 H       2.859823   -5.053287    1.972679
 O       0.658076   -5.201725   -1.233399
 C       0.749138   -6.582273   -1.491612
 H      -0.070008   -6.927308   -2.136096
 H       1.698459   -6.726439   -2.008691
 H       0.752137   -7.166219   -0.561551
 P      -1.548220   -0.980194    0.804945
 C      -2.522312   -0.228997   -0.569105
 C      -2.662621   -0.821715    2.266551
 C      -3.311317   -1.018155   -1.412319
 C      -2.433096    1.159467   -0.809262
 C      -3.815160   -0.033167    2.194681
 C      -2.311497   -1.413593    3.497359
 C      -3.997301   -0.465471   -2.487996
 H      -3.393669   -2.083337   -1.231929
 C      -3.128531    1.694999   -1.896507
 C      -1.619499    2.082687    0.063168
 C      -4.619671    0.174768    3.310154
 H      -4.104093    0.410282    1.247167
 C      -3.136452   -1.199213    4.603913
 C      -1.096104   -2.290942    3.645738
 C      -3.900588    0.898161   -2.734926
 H      -4.600852   -1.101511   -3.128617
 H      -3.058898    2.763007   -2.087150
 H      -1.882307    1.982318    1.121553
 H      -0.547758    1.855360   -0.021008
 H      -1.774921    3.126044   -0.227822
 C      -4.281090   -0.413228    4.523692
 H      -5.510167    0.790938    3.225339
 H      -2.869166   -1.660823    5.551704
 H      -1.227265   -3.251752    3.132926
 H      -0.214567   -1.812724    3.203707
 H      -0.886744   -2.495866    4.699892
 H      -4.423556    1.344368   -3.575821
 H      -4.899074   -0.260065    5.403663

104
Most stable adduct of 9 and Rea, AD9a#1
C         0.640179   -2.185802   -0.416587
 C         0.772584   -1.581266   -1.691067
 C         2.006104   -1.036047   -2.065019
 C         3.124699   -1.092945   -1.245298
 C         2.974150   -1.666766    0.017512
 C         1.764470   -2.196367    0.455320
 C        -0.500805   -3.134870   -0.129258
 C        -0.229836   -4.494433   -0.403128
 C        -1.157967   -5.475683   -0.086419
 C        -2.391288   -5.127462    0.461377
 C        -2.703538   -3.791236    0.668198
 H         2.098696   -0.578762   -3.047370
 H         3.832009   -1.712723    0.684838
 H        -0.947256   -6.523431   -0.265789
 H        -3.105489   -5.909750    0.690671
 O        -3.911881   -3.365805    1.102999
 C        -4.850732   -4.304949    1.563838
 H        -5.682698   -3.718064    1.955049
 H        -5.209017   -4.952433    0.752212
 H        -4.434976   -4.925946    2.367591
 C         4.470141   -0.581936   -1.725548
 H         4.301004   -0.078551   -2.686688
 C         5.092627    0.444192   -0.770705
 H         6.051400    0.800376   -1.165199
 H         4.431268    1.305273   -0.644715
 H         5.285184    0.005531    0.215362
 C         5.431688   -1.753970   -1.972285
 H         5.639754   -2.286343   -1.036573
 H         5.003808   -2.473068   -2.678700
 H         6.385774   -1.396628   -2.376742
 Pd       -0.072670    0.067241    0.329787
 C        -0.349902   -1.633915   -2.713869
 C        -0.009897   -2.627069   -3.833002
 C        -0.708696   -0.251873   -3.269212
 H        -1.241705   -2.013149   -2.213051
 H         0.214499   -3.614341   -3.416075
 H        -0.851217   -2.722792   -4.528949
 H         0.866264   -2.295669   -4.403252
 H        -0.909745    0.452021   -2.454013
 H         0.101146    0.158702   -3.885416
 H        -1.608756   -0.317748   -3.890733
 C         1.694132   -2.820961    1.840872
 C         2.122530   -1.827418    2.928602
 C         2.525283   -4.108675    1.924294
 H         0.650960   -3.089303    2.033460
 H         1.563414   -0.891219    2.842238
 H         1.941200   -2.248487    3.923974
 H         3.190723   -1.591896    2.856487
 H         2.205930   -4.829539    1.167509
 H         3.588892   -3.899136    1.760238
 H         2.421137   -4.569129    2.913453
 O         0.976902   -4.755094   -0.980890
 C         1.298642   -6.091746   -1.279684
 H         0.581462   -6.530960   -1.985932
 H         2.286719   -6.063948   -1.739980
 H         1.339962   -6.710355   -0.372742
 C         0.478379    3.417383   -0.884390
 C        -0.379913    3.717757    0.187384
 C        -0.342768    2.953606    1.326465
 C         0.545397    1.850552    1.467066
 C         1.471192    1.586815    0.420638
 C         1.394866    2.381642   -0.766335
 H         0.426961    4.020987   -1.782074
 H        -1.094469    4.528347    0.113667
 H         0.716768    1.463600    2.465131
 H         2.380257    1.014852    0.590703
 N        -1.281095    3.220163    2.395365
 O        -1.218296    2.514774    3.397147
 O        -2.096483    4.123878    2.245035
 O         2.303236    2.065862   -1.710652
 C         2.219187    2.696430   -2.969254
 H         2.996749    2.239844   -3.583084
 H         1.238813    2.523683   -3.430005
 H         2.404412    3.774854   -2.891805
 C        -1.757776   -2.781845    0.382316
 P        -2.142506   -0.984464    0.556746
 C        -3.284865   -0.671461   -0.863375
 C        -3.234873   -0.806969    2.033312
 C        -3.722348   -1.706578   -1.695901
 C        -3.655090    0.655948   -1.170064
 C        -4.602171   -0.553766    1.879460
 C        -2.687564   -0.866014    3.327825
 C        -4.495952   -1.453889   -2.823811
 H        -3.445926   -2.731719   -1.476937
 C        -4.445771    0.887683   -2.297879
 C        -3.206547    1.828273   -0.339214
 C        -5.427163   -0.354538    2.978898
 H        -5.034214   -0.526906    0.884691
 C        -3.535159   -0.673691    4.422376
 C        -1.224564   -1.116756    3.571009
 C        -4.860592   -0.148103   -3.127358
 H        -4.813207   -2.277611   -3.456557
 H        -4.732190    1.910092   -2.531214
 H        -3.446772    1.705524    0.721780
 H        -2.119970    1.944565   -0.408679
 H        -3.673974    2.755278   -0.683251
 C        -4.889910   -0.416067    4.260461
 H        -6.484582   -0.155052    2.831523
 H        -3.112004   -0.716730    5.422623
 H        -0.874496   -2.022582    3.066227
 H        -0.632004   -0.279761    3.188581
 H        -1.017324   -1.223485    4.639704
 H        -5.465769    0.066280   -4.003557
 H        -5.520788   -0.259298    5.130587

104
Adduct of 9 and Rea, AD9a#2
C      1.127827   -1.121314   -0.474341
 C      1.113443   -0.383511   -1.692288
 C      2.239475    0.336814   -2.062669
 C      3.405103    0.357211   -1.292570
 C      3.396397   -0.326753   -0.086856
 C      2.286701   -1.069796    0.341779
 C      0.126747   -2.236731   -0.285511
 C      0.492759   -3.468778   -0.871637
 C     -0.324195   -4.582084   -0.739270
 C     -1.544174   -4.482601   -0.074054
 C     -1.950116   -3.263765    0.450465
 C     -1.108944   -2.132086    0.369569
 H      2.219044    0.900621   -2.993295
 H      4.275062   -0.305126    0.548172
 H     -0.039055   -5.537842   -1.163052
 H     -2.177390   -5.359428   -0.002631
 O     -3.162932   -3.066493    1.017632
 C     -3.957448   -4.179312    1.347121
 H     -4.795401   -3.782670    1.922297
 H     -4.338002   -4.685274    0.450094
 H     -3.402706   -4.896866    1.964461
 C      4.623638    1.097515   -1.818301
 H      4.266727    2.063076   -2.205894
 C      5.689395    1.382453   -0.758163
 H      6.466969    2.032616   -1.173038
 H      5.266865    1.868132    0.126988
 H      6.178299    0.456737   -0.431461
 C      5.236554    0.327400   -2.999337
 H      5.599039   -0.651625   -2.664291
 H      4.501028    0.158985   -3.792806
 H      6.082962    0.877672   -3.425843
 Pd     0.342924    0.802554    0.804835
 C     -0.082546   -0.420996   -2.628661
 C      0.284175   -1.076923   -3.966414
 C     -0.698940    0.968330   -2.823403
 H     -0.848492   -1.047785   -2.167406
 H      0.728328   -2.064417   -3.803848
 H     -0.608272   -1.192265   -4.592290
 H      1.006730   -0.469832   -4.524089
 H     -1.018177    1.378607   -1.860022
 H      0.014730    1.672096   -3.266565
 H     -1.576405    0.909295   -3.477694
 C      2.426500   -1.925718    1.593042
 C      2.950402   -1.134810    2.796953
 C      3.328936   -3.139281    1.321183
 H      1.431275   -2.307483    1.844115
 H      2.354247   -0.239235    2.987927
 H      2.923307   -1.760607    3.696602
 H      3.987373   -0.814944    2.650641
 H      2.961998   -3.724831    0.474860
 H      4.349775   -2.814386    1.087948
 H      3.373617   -3.786352    2.204774
 O      1.668777   -3.473689   -1.558760
 C      2.091809   -4.678719   -2.149230
 H      1.372210   -5.035283   -2.898166
 H      3.039843   -4.454152   -2.638668
 H      2.251140   -5.462491   -1.396269
 C      1.508816    3.669633   -1.182879
 C      2.224098    3.123245   -0.160866
 C      1.554046    2.679772    1.017763
 C      0.158396    2.926031    1.199103
 C     -0.543880    3.537336    0.113417
 C      0.101621    3.846361   -1.060483
 H      1.989177    3.982641   -2.103638
 H      3.298403    3.015253   -0.220837
 H     -0.248981    2.998982    2.202084
 H     -1.597930    3.743029    0.242242
 N      2.376591    2.399926    2.190214
 O      1.820012    2.285978    3.279833
 O      3.586755    2.283717    2.036016
 O     -0.501361    4.353662   -2.163713
 C     -1.908909    4.444720   -2.153454
 H     -2.257786    5.178168   -1.414071
 H     -2.196574    4.778115   -3.151412
 H     -2.369847    3.470666   -1.944046
 P     -1.591823   -0.479194    1.033700
 C     -2.959769    0.069161   -0.073239
 C     -2.447767   -0.769589    2.647502
 C     -3.296515   -0.662841   -1.216145
 C     -3.585562    1.315835    0.150084
 C     -3.844447   -0.874636    2.688506
 C     -1.724629   -0.803835    3.854562
 C     -4.196806   -0.171535   -2.154595
 H     -2.842287   -1.633014   -1.384853
 C     -4.485703    1.793165   -0.806065
 C     -3.379078    2.116602    1.411163
 C     -4.529458   -1.006245    3.888072
 H     -4.403018   -0.860673    1.758381
 C     -2.432278   -0.942667    5.054832
 C     -0.224876   -0.705326    3.908875
 C     -4.786723    1.070792   -1.955795
 H     -4.431280   -0.759015   -3.037367
 H     -4.965545    2.754535   -0.636312
 H     -4.027379    1.744084    2.212405
 H     -2.351662    2.048185    1.778606
 H     -3.623425    3.171172    1.247989
 C     -3.816281   -1.040242    5.083006
 H     -5.613059   -1.083327    3.888057
 H     -1.874465   -0.969666    5.987396
 H      0.245712   -1.498040    3.321088
 H      0.132884    0.249208    3.504786
 H      0.137677   -0.794219    4.937031
 H     -5.486680    1.471669   -2.683092
 H     -4.334273   -1.141942    6.032318

104
Transition state 9a, TS9a
C       0.793633   -2.365536   -0.415771
 C       1.000245   -1.774136   -1.690226
 C       2.203080   -1.123508   -1.946464
 C       3.218052   -1.030755   -0.996886
 C       3.003242   -1.614541    0.246851
 C       1.819132   -2.280658    0.560818
 C      -0.311711   -3.374682   -0.227484
 C       0.031499   -4.709705   -0.538465
 C      -0.878005   -5.736498   -0.333179
 C      -2.161588   -5.459392    0.134265
 C      -2.539816   -4.146869    0.376531
 C      -1.615191   -3.092533    0.204259
 H       2.352634   -0.654349   -2.916320
 H       3.770244   -1.537459    1.009689
 H      -0.613774   -6.766439   -0.542903
 H      -2.858629   -6.277639    0.271807
 O      -3.792115   -3.783791    0.738150
 C      -4.750876   -4.779573    0.993831
 H      -5.641961   -4.249379    1.332518
 H      -4.988154   -5.352528    0.087562
 H      -4.417821   -5.466100    1.782470
 C       4.513308   -0.323743   -1.347621
 H       4.255793    0.457472   -2.073527
 C       5.177498    0.364026   -0.152111
 H       6.012442    0.984703   -0.495763
 H       4.460753    0.999013    0.375554
 H       5.587248   -0.366353    0.556446
 C       5.479206   -1.306701   -2.027446
 H       5.750933   -2.113846   -1.336337
 H       5.025895   -1.762498   -2.914600
 H       6.400252   -0.797378   -2.333858
 Pd     -0.093966   -0.091269    0.309613
 C      -0.027117   -1.905800   -2.802101
 C       0.509821   -2.800303   -3.927270
 C      -0.497725   -0.546278   -3.330862
 H      -0.905754   -2.405092   -2.389296
 H       0.827133   -3.769718   -3.529355
 H      -0.262480   -2.967358   -4.687070
 H       1.373938   -2.339348   -4.419682
 H      -0.909131    0.062690   -2.518390
 H       0.323909    0.013004   -3.793122
 H      -1.284175   -0.683333   -4.081682
 C       1.694578   -2.955080    1.919447
 C       2.101871   -2.030490    3.075084
 C       2.516035   -4.252329    1.968356
 H       0.643372   -3.226300    2.060610
 H       1.648550   -1.040868    2.981225
 H       1.800258   -2.473867    4.031180
 H       3.187852   -1.888666    3.109353
 H       2.203774   -4.952658    1.190379
 H       3.580332   -4.036778    1.817849
 H       2.402678   -4.738239    2.944463
 O       1.280653   -4.897199   -1.046044
 C       1.678059   -6.205876   -1.377120
 H       1.022938   -6.644396   -2.141591
 H       2.688718   -6.116945   -1.776279
 H       1.693644   -6.858963   -0.493900
 C      -1.439919    3.818582   -0.458726
 C      -0.562316    2.753274   -0.544191
 C      -0.250578    2.019750    0.605196
 C      -0.738155    2.416792    1.845798
 C      -1.633050    3.480637    1.934445
 C      -1.995184    4.176922    0.777083
 H      -1.712819    4.395194   -1.336647
 H      -0.099118    2.489202   -1.488962
 H      -0.415942    1.896280    2.741909
 H      -2.026242    3.759250    2.905249
 N       1.406663    1.315327    0.562782
 O       1.916418    1.152036    1.682631
 O       2.058366    1.648624   -0.430524
 O      -2.862913    5.218563    0.748280
 C      -3.465674    5.613889    1.959288
 H      -2.720645    5.963307    2.685603
 H      -4.135444    6.436972    1.707140
 H      -4.047653    4.795997    2.403804
 P      -2.110332   -1.330564    0.389674
 C      -3.255119   -1.054228   -1.029352
 C      -3.194327   -1.221098    1.879966
 C      -3.445407   -2.046757   -1.997454
 C      -3.843746    0.214301   -1.222671
 C      -4.585740   -1.176704    1.731291
 C      -2.639148   -1.108354    3.168480
 C      -4.171044   -1.800498   -3.156611
 H      -3.008856   -3.029098   -1.855554
 C      -4.570920    0.440092   -2.394680
 C      -3.768539    1.316704   -0.199248
 C      -5.426938   -0.999634    2.820795
 H      -5.016742   -1.295107    0.742347
 C      -3.503011   -0.929772    4.255551
 C      -1.162212   -1.220598    3.429528
 C      -4.731912   -0.545308   -3.360878
 H      -4.291403   -2.587072   -3.895605
 H      -5.019152    1.418853   -2.546811
 H      -4.551246    1.193506    0.558710
 H      -2.812331    1.330001    0.327992
 H      -3.902981    2.293882   -0.669745
 C      -4.879989   -0.867973    4.093875
 H      -6.502613   -0.963289    2.674453
 H      -3.074780   -0.839627    5.250735
 H      -0.806012   -2.235926    3.226046
 H      -0.579792   -0.548302    2.788001
 H      -0.925963   -0.989359    4.472170
 H      -5.293426   -0.333141   -4.266050
 H      -5.522789   -0.723195    4.957467

104
Product 9a, PRD9a
C       0.722535   -2.204032   -0.543096
 C       0.900240   -1.628252   -1.830351
 C       2.148766   -1.117621   -2.181094
 C       3.243610   -1.181524   -1.327957
 C       3.058343   -1.741600   -0.065091
 C       1.833381   -2.249444    0.349169
 C      -0.428247   -3.147311   -0.292067
 C      -0.171668   -4.503317   -0.597296
 C      -1.119544   -5.477660   -0.319909
 C      -2.358620   -5.127254    0.214758
 C      -2.657983   -3.793047    0.447485
 C      -1.689679   -2.794196    0.200462
 H       2.272554   -0.656220   -3.157083
 H       3.894049   -1.771355    0.627460
 H      -0.919790   -6.523402   -0.522082
 H      -3.086153   -5.906004    0.410623
 O      -3.866673   -3.354704    0.866148
 C      -4.862726   -4.291785    1.196602
 H      -5.706030   -3.705815    1.563487
 H      -5.174433   -4.873367    0.319135
 H      -4.524869   -4.974530    1.986310
 C       4.599840   -0.665236   -1.766062
 H       4.453641   -0.148298   -2.722807
 C       5.187888    0.346426   -0.774577
 H       6.113194    0.770678   -1.181100
 H       4.479651    1.154645   -0.575272
 H       5.432946   -0.129891    0.181641
 C       5.563921   -1.836908   -2.004687
 H       5.744640   -2.384280   -1.071758
 H       5.160987   -2.544094   -2.738199
 H       6.529234   -1.470599   -2.372089
 Pd     -0.019858    0.058474    0.240783
 C      -0.726181    1.844007    0.830276
 C      -1.222912    2.094824    2.103328
 C      -0.713173    2.890728   -0.099662
 C      -1.756323    3.343692    2.440644
 H      -1.223673    1.320368    2.863249
 C      -1.236470    4.134348    0.223029
 H      -0.275853    2.739447   -1.082275
 C      -1.776302    4.364364    1.492453
 H      -2.146640    3.494293    3.441217
 H      -1.231799    4.948132   -0.495751
 N       1.762747    1.085149    0.240690
 O       2.108525    1.703296   -0.767401
 O       2.476903    1.043932    1.241522
 C      -0.203035   -1.642898   -2.873188
 C       0.175150   -2.555621   -4.047568
 C      -0.578765   -0.234217   -3.346220
 H      -1.092115   -2.074656   -2.413639
 H       0.427326   -3.560113   -3.691700
 H      -0.660385   -2.632624   -4.752649
 H       1.040920   -2.163335   -4.592781
 H      -0.868140    0.397616   -2.499631
 H       0.257808    0.255772   -3.856605
 H      -1.425267   -0.283617   -4.040342
 C       1.733829   -2.886671    1.726022
 C       2.247624   -1.950271    2.829645
 C       2.478401   -4.228627    1.777733
 H       0.677378   -3.090785    1.919949
 H       1.862452   -0.934051    2.714705
 H       1.959890   -2.339875    3.813047
 H       3.340822   -1.878229    2.810762
 H       2.094882   -4.928615    1.031531
 H       3.547563   -4.083817    1.584559
 H       2.373088   -4.682126    2.769975
 O       1.035001   -4.761859   -1.168137
 C       1.349940   -6.094693   -1.494719
 H       0.637228   -6.510150   -2.219359
 H       2.343308   -6.063297   -1.942496
 H       1.375627   -6.733599   -0.601592
 O      -2.286051    5.610330    1.703812
 C      -2.802643    5.898035    2.979274
 H      -2.033840    5.805772    3.758281
 H      -3.150613    6.931651    2.939666
 H      -3.647784    5.243213    3.232907
 P      -2.101313   -1.012262    0.364668
 C      -3.271489   -0.713079   -1.039403
 C      -3.097601   -0.848443    1.903364
 C      -3.493767   -1.748847   -1.959841
 C      -3.862576    0.544551   -1.278992
 C      -4.463248   -0.558345    1.821865
 C      -2.498319   -0.994412    3.167326
 C      -4.231838   -1.554417   -3.118082
 H      -3.070664   -2.730114   -1.782397
 C      -4.603897    0.716697   -2.454848
 C      -3.817601    1.723064   -0.338149
 C      -5.231261   -0.375702    2.963322
 H      -4.939507   -0.491113    0.850377
 C      -3.287243   -0.802310    4.306166
 C      -1.058931   -1.393462    3.340738
 C      -4.782585   -0.303760   -3.375884
 H      -4.370897   -2.376422   -3.813592
 H      -5.053613    1.689767   -2.637188
 H      -4.834173    1.958098   -0.000297
 H      -3.206443    1.564160    0.547288
 H      -3.422601    2.607609   -0.844518
 C      -4.636707   -0.489301    4.215868
 H      -6.288588   -0.146205    2.871196
 H      -2.823295   -0.905969    5.283684
 H      -0.929337   -2.462768    3.138418
 H      -0.395823   -0.851514    2.656462
 H      -0.714708   -1.202182    4.360859
 H      -5.354349   -0.127265   -4.282112
 H      -5.220772   -0.340650    5.119355


92
Pd0(2,6-xyl-BrettPhos), 10
C         0.712990   -2.323709   -0.659532
 C         0.733941   -1.969244   -2.002872
 C         1.643193   -0.979801   -2.444561
 C         2.456926   -0.290345   -1.574226
 C         2.465993   -0.674177   -0.206969
 C         1.672662   -1.747758    0.261401
 C        -0.320263   -3.256745   -0.088365
 C        -0.084228   -4.643073   -0.172337
 C        -0.928941   -5.553552    0.451962
 C        -2.057190   -5.098162    1.122918
 C        -2.351192   -3.743476    1.156046
 C        -1.484887   -2.796954    0.571281
 H         1.657448   -0.712250   -3.498035
 H         3.244369   -0.276233    0.438351
 H        -0.733301   -6.618632    0.412974
 H        -2.735287   -5.811531    1.579813
 O        -3.529698   -3.295211    1.672266
 C        -3.969703   -3.827916    2.904354
 H        -4.685725   -3.106177    3.303232
 H        -4.463394   -4.799425    2.773348
 H        -3.135462   -3.932350    3.607545
 C         3.339003    0.846159   -2.049225
 H         3.151327    0.977783   -3.122890
 C         2.968758    2.160487   -1.346613
 H         3.564701    2.993666   -1.737110
 H         1.907990    2.390722   -1.492310
 H         3.149144    2.090715   -0.267609
 C         4.830787    0.528836   -1.874447
 H         5.089423    0.412923   -0.815485
 H         5.096195   -0.400522   -2.388929
 H         5.449046    1.337348   -2.280929
 Pd        0.358802   -0.059245    0.653058
 C        -0.215413   -2.578907   -3.019139
 C         0.506654   -3.626932   -3.878951
 C        -0.881371   -1.521505   -3.910580
 H        -1.007646   -3.094024   -2.466517
 H         0.932469   -4.413670   -3.251486
 H        -0.186253   -4.081070   -4.597657
 H         1.323051   -3.161911   -4.444941
 H        -1.258840   -0.680641   -3.322535
 H        -0.178884   -1.129145   -4.655374
 H        -1.723795   -1.962109   -4.455396
 C         2.061921   -2.472958    1.550370
 C         2.645718   -1.562735    2.637660
 C         3.079527   -3.579335    1.224807
 H         1.161394   -2.947051    1.954970
 H         2.024326   -0.678662    2.812896
 H         2.730902   -2.116318    3.579230
 H         3.652200   -1.218059    2.372630
 H         2.693480   -4.266913    0.469996
 H         4.003672   -3.134640    0.835748
 H         3.329629   -4.147657    2.128728
 O         1.019416   -5.014572   -0.879419
 C         1.317565   -6.386104   -0.984808
 H         0.511406   -6.935551   -1.488457
 H         2.225297   -6.447321   -1.586307
 H         1.505401   -6.835678   -0.000733
 P        -1.797967   -0.967818    0.731938
 C        -2.733634   -0.415041   -0.774102
 C        -2.864122   -0.744043    2.244093
 C        -3.470452   -1.237741   -1.658953
 C        -2.631274    0.973309   -1.051063
 C        -4.204414   -0.285923    2.257880
 C        -2.211502   -0.970052    3.483337
 C        -4.045225   -0.665672   -2.798108
 C        -3.218863    1.495017   -2.204329
 C        -4.818585   -0.014088    3.485361
 C        -2.874988   -0.702907    4.682246
 C        -3.916473    0.682835   -3.084479
 H        -4.612401   -1.302909   -3.471097
 H        -3.133409    2.559981   -2.402304
 C        -4.168643   -0.208692    4.693706
 H        -5.843952    0.346758    3.483307
 H        -2.356783   -0.885828    5.619968
 H        -4.368824    1.100925   -3.978843
 H        -4.670632    0.008173    5.632049
 C        -1.958778    1.961554   -0.125407
 H        -2.311082    1.873626    0.907293
 H        -0.866132    1.816696   -0.108183
 H        -2.155001    2.984657   -0.460532
 C        -3.757706   -2.704072   -1.443106
 H        -2.864678   -3.326188   -1.541650
 H        -4.178327   -2.893568   -0.452462
 H        -4.482610   -3.050048   -2.185439
 C        -5.082252   -0.127725    1.038139
 H        -4.770540    0.689256    0.382769
 H        -5.092652   -1.040625    0.439023
 H        -6.111005    0.074190    1.350615
 C        -0.818147   -1.533964    3.586952
 H        -0.763013   -2.558540    3.201764
 H        -0.109821   -0.939991    2.996950
 H        -0.480312   -1.546194    4.627220

110
Most stable adduct of 10 and Rea, AD10a#1
C         0.647707   -2.189134   -0.406823
 C         0.779865   -1.564040   -1.672479
 C         2.009623   -1.007030   -2.040411
 C         3.122638   -1.047072   -1.214935
 C         2.972484   -1.625700    0.047042
 C         1.772334   -2.183642    0.472473
 C        -0.439731   -3.206153   -0.130893
 C        -0.072964   -4.540779   -0.420355
 C        -0.878785   -5.597318   -0.022147
 C        -2.084513   -5.351310    0.630537
 C        -2.507974   -4.046495    0.830042
 H         2.099717   -0.542860   -3.019051
 H         3.825195   -1.652480    0.722058
 H        -0.585498   -6.624488   -0.204417
 H        -2.697867   -6.191270    0.935117
 O        -3.722680   -3.734418    1.342782
 C        -4.526345   -4.750967    1.889252
 H        -5.391208   -4.241847    2.316768
 H        -4.862152   -5.459704    1.120513
 H        -3.997990   -5.295572    2.681799
 C         4.455933   -0.489913   -1.676912
 H         4.299837   -0.066640   -2.677999
 C         4.957018    0.644773   -0.774027
 H         5.914975    1.032711   -1.139709
 H         4.237315    1.467956   -0.755599
 H         5.110812    0.296304    0.254184
 C         5.504403   -1.604463   -1.798617
 H         5.707696   -2.059146   -0.821908
 H         5.158183   -2.396392   -2.470957
 H         6.449187   -1.208252   -2.188193
 Pd       -0.168312   -0.046775    0.359345
 C        -0.343020   -1.598331   -2.691983
 C        -0.062482   -2.636464   -3.785025
 C        -0.646520   -0.217536   -3.281128
 H        -1.243674   -1.915923   -2.170656
 H         0.121341   -3.622018   -3.345014
 H        -0.915954   -2.710242   -4.469154
 H         0.821912   -2.360418   -4.372103
 H        -0.821767    0.510328   -2.480849
 H         0.176816    0.146967   -3.907723
 H        -1.549057   -0.264410   -3.899818
 C         1.711464   -2.825859    1.851388
 C         2.168562   -1.858618    2.951431
 C         2.530805   -4.122846    1.909574
 H         0.667630   -3.081842    2.053494
 H         1.635221   -0.906480    2.884232
 H         1.978813   -2.290919    3.940302
 H         3.242494   -1.650465    2.881973
 H         2.189641   -4.840613    1.159926
 H         3.591956   -3.921413    1.721147
 H         2.444846   -4.586207    2.899112
 O         1.110046   -4.702831   -1.076329
 C         1.533967   -6.010062   -1.377341
 H         0.817645   -6.527877   -2.028896
 H         2.484621   -5.900880   -1.899869
 H         1.689987   -6.603658   -0.466239
 C         0.167561    3.361724   -0.778119
 C        -0.593290    3.619350    0.373640
 C        -0.427754    2.835606    1.488408
 C         0.489426    1.750776    1.517417
 C         1.318333    1.528455    0.386236
 C         1.117153    2.349352   -0.768030
 H         0.019144    3.982265   -1.653017
 H        -1.326562    4.415887    0.385354
 H         0.750708    1.335062    2.483607
 H         2.252556    0.977608    0.459792
 N        -1.258436    3.066605    2.652506
 O        -1.081151    2.348303    3.630848
 O        -2.100687    3.955942    2.599864
 O         1.948868    2.083490   -1.795114
 C         1.764568    2.774657   -3.010713
 H         2.501013    2.363383   -3.702302
 H         0.756546    2.608536   -3.409339
 H         1.940712    3.850779   -2.890426
 C        -1.701903   -2.957896    0.434406
 P        -2.238283   -1.198136    0.585795
 C        -3.283957   -0.753162   -0.893606
 C        -3.323106   -1.057586    2.087896
 C        -3.694244   -1.617192   -1.938592
 C        -3.581440    0.630931   -0.996795
 C        -4.737409   -0.966205    2.065088
 C        -2.650771   -0.934970    3.326402
 C        -4.293599   -1.068858   -3.077119
 C        -4.192316    1.126449   -2.149556
 C        -5.413553   -0.655108    3.247627
 C        -3.371500   -0.632295    4.483127
 C        -4.530882    0.290494   -3.200767
 H        -4.593607   -1.738459   -3.878804
 H        -4.407341    2.189872   -2.210698
 C        -4.744819   -0.465059    4.447077
 H        -6.497077   -0.570406    3.219360
 H        -2.835174   -0.521714    5.421163
 H        -4.995653    0.689541   -4.097543
 H        -5.293570   -0.211642    5.349386
 C        -5.611992   -1.235283    0.861321
 H        -5.656145   -0.390222    0.167952
 H        -5.264316   -2.103978    0.301215
 H        -6.634467   -1.437488    1.195760
 C        -1.172483   -1.172060    3.477349
 H        -0.911936   -2.204971    3.219480
 H        -0.594086   -0.519127    2.817183
 H        -0.852546   -0.988706    4.506402
 C        -3.340636    1.608348    0.124642
 H        -4.044284    1.446404    0.949521
 H        -2.334528    1.504094    0.536748
 H        -3.463433    2.636869   -0.223784
 C        -3.607995   -3.127314   -1.914098
 H        -2.583573   -3.509235   -1.911264
 H        -4.112485   -3.534613   -1.034314
 H        -4.105036   -3.536067   -2.798207

110
Adduct of 10 and Rea, AD10a#2
C      1.162693   -1.090443   -0.482889
 C      1.137232   -0.289195   -1.660561
 C      2.266973    0.433667   -2.020042
 C      3.441344    0.411793   -1.266619
 C      3.442341   -0.324916   -0.091270
 C      2.338015   -1.081922    0.316660
 C      0.200872   -2.244935   -0.314159
 C      0.643914   -3.454775   -0.895904
 C     -0.036689   -4.640686   -0.665290
 C     -1.191562   -4.642559    0.112669
 C     -1.691296   -3.450609    0.613928
 C     -1.014312   -2.231481    0.391970
 H      2.237133    1.035817   -2.925861
 H      4.328742   -0.334965    0.533366
 H      0.318740   -5.578276   -1.076229
 H     -1.708342   -5.579696    0.283141
 O     -2.867818   -3.371887    1.279636
 C     -3.511266   -4.551098    1.696309
 H     -4.353245   -4.223600    2.308250
 H     -3.883926   -5.132642    0.842656
 H     -2.845064   -5.177348    2.302391
 C      4.659554    1.168140   -1.768911
 H      4.303443    2.147343   -2.120823
 C      5.727342    1.413336   -0.700325
 H      6.500361    2.084696   -1.089087
 H      5.305108    1.858563    0.206371
 H      6.221795    0.477164   -0.414487
 C      5.268836    0.439947   -2.977856
 H      5.627611   -0.552467   -2.680311
 H      4.531263    0.304447   -3.775750
 H      6.116876    1.002467   -3.384713
 Pd     0.298173    0.768185    0.759979
 C     -0.067551   -0.287315   -2.582757
 C      0.238615   -1.041869   -3.882715
 C     -0.603955    1.121264   -2.852128
 H     -0.864245   -0.826408   -2.072738
 H      0.616203   -2.047110   -3.669711
 H     -0.665291   -1.128050   -4.497143
 H      0.999068   -0.515436   -4.471763
 H     -0.906665    1.592465   -1.912156
 H      0.143289    1.766279   -3.327769
 H     -1.480173    1.072427   -3.508272
 C      2.500845   -1.983484    1.533613
 C      2.979600   -1.216924    2.771979
 C      3.457427   -3.146790    1.228687
 H      1.523619   -2.419195    1.763259
 H      2.335379   -0.364142    2.996972
 H      2.984101   -1.881301    3.643962
 H      3.996860   -0.833331    2.642628
 H      3.128457   -3.713527    0.354364
 H      4.467821   -2.773185    1.025948
 H      3.514381   -3.826800    2.086302
 O      1.770599   -3.370403   -1.655953
 C      2.257639   -4.543788   -2.260780
 H      1.519835   -4.978659   -2.948155
 H      3.141825   -4.243016   -2.823403
 H      2.544715   -5.294845   -1.512534
 C      1.607953    3.726737   -1.048617
 C      2.269279    3.110729   -0.030538
 C      1.542742    2.614825    1.091604
 C      0.147564    2.883263    1.233448
 C     -0.500184    3.555442    0.150375
 C      0.200747    3.919447   -0.976493
 H      2.131952    4.085629   -1.927938
 H      3.343656    2.991658   -0.048804
 H     -0.293692    2.924807    2.223629
 H     -1.555919    3.771090    0.244229
 N      2.320416    2.276333    2.280838
 O      1.727109    2.141501    3.348149
 O      3.532220    2.139747    2.161445
 O     -0.341250    4.502842   -2.073519
 C     -1.743855    4.642065   -2.115825
 H     -2.101553    5.334021   -1.341218
 H     -1.975509    5.055199   -3.098419
 H     -2.242793    3.672323   -1.996098
 P     -1.650776   -0.591854    0.965442
 C     -2.924732    0.045975   -0.227150
 C     -2.542501   -0.878441    2.576894
 C     -3.353154   -0.575289   -1.425186
 C     -3.388827    1.354657    0.069196
 C     -3.946607   -1.024500    2.716964
 C     -1.738478   -0.859874    3.740216
 C     -4.105548    0.168149   -2.340413
 C     -4.153449    2.047058   -0.869985
 C     -4.496176   -1.084593    4.000415
 C     -2.334993   -0.934135    5.001598
 C     -4.485723    1.476257   -2.088814
 H     -4.413896   -0.307818   -3.267421
 H     -4.499984    3.048990   -0.627933
 C     -3.708443   -1.027989    5.140373
 H     -5.573325   -1.191719    4.100869
 H     -1.699345   -0.917321    5.882756
 H     -5.066515    2.031556   -2.819316
 H     -4.163047   -1.076997    6.125534
 C     -0.235789   -0.784522    3.697759
 H      0.185127   -1.534590    3.024221
 H      0.114291    0.195728    3.353085
 H      0.188547   -0.958057    4.690923
 C     -4.937057   -1.155746    1.581122
 H     -5.862205   -1.603022    1.958344
 H     -5.200101   -0.190821    1.137091
 H     -4.557476   -1.793501    0.784488
 C     -3.202307    2.010219    1.417077
 H     -2.197203    1.868208    1.819181
 H     -3.405317    3.083459    1.353588
 H     -3.899312    1.587358    2.149449
 C     -3.157502   -2.036530   -1.769607
 H     -2.116433   -2.323475   -1.933769
 H     -3.548204   -2.678443   -0.975126
 H     -3.707653   -2.272128   -2.684927

110
Transition state 10a,TS10a
C        0.652769   -2.361159   -0.470220
 C        0.834653   -1.754098   -1.741947
 C        2.033829   -1.105639   -2.019372
 C        3.064857   -1.015784   -1.089109
 C        2.874568   -1.606306    0.156216
 C        1.702261   -2.280974    0.487158
 C       -0.397216   -3.424362   -0.253517
 C        0.040725   -4.739526   -0.532732
 C       -0.731057   -5.832243   -0.167819
 C       -1.969589   -5.641982    0.440192
 C       -2.459725   -4.358708    0.624623
 C       -1.691069   -3.232474    0.257313
 H        2.164522   -0.630602   -2.988644
 H        3.655431   -1.529739    0.905128
 H       -0.383408   -6.844210   -0.339164
 H       -2.554493   -6.509496    0.722238
 O       -3.703129   -4.107690    1.098938
 C       -4.478910   -5.165261    1.606610
 H       -5.380485   -4.699841    2.007621
 H       -4.755107   -5.879659    0.819857
 H       -3.955087   -5.694090    2.412672
 C        4.351102   -0.301829   -1.456764
 H        4.083583    0.462814   -2.196470
 C        5.007534    0.415443   -0.274070
 H        5.830886    1.044990   -0.629383
 H        4.280565    1.045156    0.245937
 H        5.431105   -0.296914    0.444525
 C        5.326602   -1.286459   -2.120001
 H        5.606820   -2.079002   -1.415547
 H        4.876896   -1.761389   -2.998934
 H        6.242347   -0.773353   -2.435850
 Pd      -0.301732   -0.191091    0.250521
 C       -0.214589   -1.872920   -2.831767
 C        0.253187   -2.836577   -3.929827
 C       -0.628492   -0.514036   -3.405238
 H       -1.107268   -2.304547   -2.380830
 H        0.522561   -3.807874   -3.502667
 H       -0.539101   -2.985666   -4.672854
 H        1.134536   -2.440471   -4.447696
 H       -1.007957    0.138221   -2.611322
 H        0.210236   -0.005441   -3.894067
 H       -1.426523   -0.644452   -4.144056
 C        1.617431   -2.967453    1.843816
 C        1.986257   -2.027376    2.999861
 C        2.500200   -4.223950    1.885428
 H        0.582865   -3.290839    1.993021
 H        1.475859   -1.065408    2.917013
 H        1.723261   -2.493217    3.956726
 H        3.062488   -1.822623    3.019589
 H        2.215408   -4.939157    1.110508
 H        3.552565   -3.960735    1.728207
 H        2.415355   -4.715435    2.861534
 O        1.252411   -4.843871   -1.143285
 C        1.751083   -6.129161   -1.425336
 H        1.083937   -6.683246   -2.098817
 H        2.712196   -5.973840   -1.915775
 H        1.904830   -6.711673   -0.506763
 C       -1.655416    3.744917   -0.479394
 C       -0.805542    2.659333   -0.586203
 C       -0.466586    1.929518    0.557796
 C       -0.895381    2.352547    1.811063
 C       -1.762065    3.437088    1.923375
 C       -2.152753    4.129621    0.773301
 H       -1.947651    4.319883   -1.352220
 H       -0.380107    2.379978   -1.544306
 H       -0.543039    1.839869    2.700427
 H       -2.106664    3.737493    2.906133
 N        1.193143    1.225031    0.480315
 O        1.724015    1.072100    1.592019
 O        1.823715    1.580235   -0.519073
 O       -2.994655    5.192714    0.766887
 C       -3.536648    5.617599    1.996439
 H       -2.753807    5.953930    2.688400
 H       -4.193294    6.456312    1.761790
 H       -4.122175    4.820970    2.473743
 P       -2.327744   -1.503850    0.354866
 C       -3.367035   -1.141795   -1.142685
 C       -3.438484   -1.408124    1.842511
 C       -3.628703   -2.017733   -2.224064
 C       -3.802271    0.205889   -1.230397
 C       -4.854229   -1.453293    1.798921
 C       -2.797186   -1.191240    3.084447
 C       -4.185552   -1.494217   -3.395446
 C       -4.357977    0.677072   -2.420266
 C       -5.574510   -1.186390    2.966479
 C       -3.561413   -0.939337    4.226367
 C       -4.523737   -0.155926   -3.514802
 H       -4.368222   -2.167585   -4.228690
 H       -4.671223    1.716198   -2.474666
 C       -4.944563   -0.910580    4.170312
 H       -6.660588   -1.211855    2.923826
 H       -3.052990   -0.772452    5.172193
 H       -4.943539    0.225507   -4.440819
 H       -5.528453   -0.702986    5.062362
 C       -3.810462    1.148535   -0.053368
 H       -3.938277    2.178662   -0.390683
 H       -4.641029    0.909595    0.620962
 H       -2.896652    1.103489    0.540023
 C       -3.448379   -3.520497   -2.201848
 H       -3.987455   -3.964662   -1.360543
 H       -3.861484   -3.949466   -3.118963
 H       -2.407494   -3.845961   -2.130998
 C       -5.682382   -1.818079    0.586637
 H       -6.673776   -2.148266    0.913286
 H       -5.828513   -0.977128   -0.097851
 H       -5.228435   -2.629307    0.018969
 C       -1.304066   -1.279958    3.261902
 H       -0.927629   -2.262314    2.960695
 H       -0.766396   -0.538608    2.658963
 H       -1.027981   -1.127845    4.309120

110
Product 10a, PRD10a
C        0.698445   -2.162904   -0.529742
 C        0.875368   -1.556859   -1.801905
 C        2.122445   -1.034530   -2.141584
 C        3.211639   -1.099708   -1.283315
 C        3.023769   -1.672942   -0.025385
 C        1.805661   -2.204566    0.371715
 C       -0.397300   -3.172811   -0.294261
 C       -0.026924   -4.505673   -0.588124
 C       -0.842672   -5.562493   -0.212221
 C       -2.059746   -5.316752    0.417994
 C       -2.487819   -4.012910    0.612085
 C       -1.670069   -2.924134    0.237808
 H        2.246805   -0.557487   -3.109533
 H        3.854103   -1.694698    0.674138
 H       -0.547483   -6.589141   -0.394170
 H       -2.681029   -6.156243    0.706679
 O       -3.714453   -3.705830    1.095473
 C       -4.524384   -4.723701    1.633004
 H       -5.396888   -4.215753    2.046159
 H       -4.846695   -5.434334    0.860901
 H       -4.005758   -5.263692    2.434659
 C        4.562625   -0.553272   -1.699016
 H        4.426769   -0.062355   -2.670923
 C        5.085462    0.500012   -0.713621
 H        6.008435    0.946988   -1.100548
 H        4.343591    1.286898   -0.554474
 H        5.313722    0.053133    0.260699
 C        5.572647   -1.695095   -1.883536
 H        5.746636   -2.215811   -0.934298
 H        5.214955   -2.431135   -2.611975
 H        6.534577   -1.303000   -2.232504
 Pd      -0.161499    0.023027    0.258543
 C       -0.835379    1.812509    0.889411
 C       -1.242999    2.069096    2.192234
 C       -0.867892    2.861909   -0.036672
 C       -1.743849    3.321617    2.563203
 H       -1.201776    1.295305    2.951271
 C       -1.354929    4.111472    0.319218
 H       -0.497910    2.708469   -1.046120
 C       -1.811804    4.344927    1.620060
 H       -2.066168    3.475453    3.587249
 H       -1.384447    4.926610   -0.397477
 N        1.593439    1.088691    0.257809
 O        1.925593    1.714018   -0.748731
 O        2.303337    1.064300    1.261379
 C       -0.232463   -1.546935   -2.836278
 C        0.062533   -2.546421   -3.961397
 C       -0.522308   -0.143138   -3.376265
 H       -1.141003   -1.883984   -2.341881
 H        0.244275   -3.546988   -3.555040
 H       -0.785172   -2.596945   -4.654570
 H        0.950131   -2.248265   -4.531573
 H       -0.766854    0.542566   -2.558045
 H        0.334011    0.272774   -3.917893
 H       -1.377098   -0.176636   -4.060058
 C        1.704647   -2.850902    1.745294
 C        2.182705   -1.905309    2.857540
 C        2.481263   -4.174052    1.806770
 H        0.651413   -3.079366    1.928820
 H        1.771344   -0.899768    2.741576
 H        1.894226   -2.306642    3.836004
 H        3.273847   -1.804880    2.850997
 H        2.113284   -4.892832    1.070771
 H        3.546370   -4.006844    1.609883
 H        2.387966   -4.620962    2.803139
 O        1.164998   -4.661640   -1.222541
 C        1.600567   -5.966502   -1.521897
 H        0.898850   -6.482871   -2.189955
 H        2.560508   -5.849944   -2.024914
 H        1.741061   -6.562947   -0.610392
 O       -2.291778    5.596606    1.866103
 C       -2.745423    5.878427    3.166386
 H       -1.942493    5.775218    3.908843
 H       -3.087388    6.914743    3.151009
 H       -3.582283    5.227063    3.454260
 P       -2.239852   -1.174914    0.354135
 C       -3.295649   -0.766458   -1.130646
 C       -3.284979   -1.067491    1.881885
 C       -3.567870   -1.643600   -2.213474
 C       -3.719814    0.583013   -1.225077
 C       -4.700444   -0.989669    1.877632
 C       -2.595729   -1.001482    3.113581
 C       -4.093893   -1.113209   -3.394689
 C       -4.236064    1.061567   -2.431685
 C       -5.357562   -0.697159    3.074528
 C       -3.299690   -0.714068    4.285527
 C       -4.393116    0.233494   -3.528215
 H       -4.281887   -1.786861   -4.226158
 H       -4.534330    2.105007   -2.488391
 C       -4.670666   -0.525708    4.267371
 H       -6.441765   -0.619278    3.065690
 H       -2.753815   -0.649282    5.222826
 H       -4.783449    0.621539   -4.464241
 H       -5.206852   -0.287410    5.181212
 C       -3.816678    1.538572   -0.060044
 H       -3.191735    1.288595    0.790974
 H       -3.552970    2.553517   -0.363049
 H       -4.854897    1.556321    0.295717
 C       -3.433916   -3.151934   -2.191603
 H       -2.403894   -3.511709   -2.132096
 H       -3.984571   -3.578918   -1.349815
 H       -3.867299   -3.564139   -3.106771
 C       -5.594047   -1.291192    0.693096
 H       -5.709118   -0.449210    0.007025
 H       -5.219568   -2.135670    0.114627
 H       -6.592621   -1.550799    1.058599
 C       -1.132438   -1.329758    3.252432
 H       -0.971168   -2.402052    3.094284
 H       -0.499976   -0.800989    2.530409
 H       -0.768535   -1.082384    4.253321
