119
TS3a
 Pd                -0.05817600   -0.26638102   -0.52526204
 C                  2.34188817   -3.48457325   -2.12379715
 C                  1.79626913   -4.64816733   -1.56838511
 C                  1.72100912   -2.24334016   -1.85311013
 C                  0.66883505   -4.58637533   -0.74824805
 C                  0.59310704   -2.16108815   -1.00382207
 C                  0.08346601   -3.35156424   -0.46126003
 H                  0.25715702   -5.49657239   -0.31723902
 H                 -0.77869306   -3.33859624    0.19397701
 C                  1.49681811    0.28339902   -1.83309313
 C                  0.91116007    0.97771507   -3.07452622
 C                  2.24444816   -0.95548407   -2.42374218
 C                  0.56286804   -0.21139602   -3.98780529
 C                  2.10178315    1.61567712   -3.84692328
 H                  0.10976201    1.68733712   -2.87250921
 C                  1.98286914   -0.80353506   -3.95776828
 H                  3.32475324   -0.87727906   -2.23768716
 H                  0.24774802    0.09063801   -4.99370036
 H                 -0.18847901   -0.87954906   -3.55980126
 H                  1.72904113    2.29263016   -4.62502333
 H                  2.74993720    2.19731516   -3.18471523
 C                  2.82652121    0.38251703   -4.46758032
 H                  2.12700915   -1.72833912   -4.51949532
 H                  2.81115320    0.42536603   -5.56248740
 H                  3.87291528    0.30392402   -4.15282530
 H                  2.27249816   -5.60553941   -1.76869513
 H                  2.16174115    0.94955107   -1.28326409
 P                 -2.43574318   -1.00745107    0.14801201
 C                 -2.81757621   -1.70504412    1.80680613
 C                 -4.11472730   -1.70633812    2.34323317
 C                 -1.77711813   -2.27248416    2.55326118
 C                 -4.35487131   -2.24872216    3.60651826
 H                 -4.93732136   -1.27998409    1.77979813
 C                 -2.01665115   -2.82304720    3.81222128
 H                 -0.77355605   -2.28235717    2.14809716
 C                 -3.30754324   -2.80542320    4.34513931
 H                 -5.36252137   -2.23727616    4.01228229
 H                 -1.19508309   -3.25642723    4.37467631
 H                 -3.49714625   -3.22332923    5.32972339
 C                 -3.80586428    0.20727201   -0.09009501
 C                 -4.06026629    1.16810608    0.90224207
 C                 -4.56742933    0.23860402   -1.26728309
 C                 -5.02698236    2.15345315    0.70674605
 H                 -3.51644125    1.13965508    1.83650313
 C                 -5.54084537    1.22104509   -1.45744410
 H                 -4.40350632   -0.49774504   -2.04524415
 C                 -5.76666139    2.18902816   -0.47757503
 H                 -5.20043938    2.89119121    1.48498411
 H                 -6.11929246    1.22907109   -2.37702117
 H                 -6.51771546    2.95869922   -0.63083905
 C                 -2.92376221   -2.35137317   -1.00938707
 C                 -3.60568726   -3.50353525   -0.60076904
 C                 -2.56190119   -2.21356816   -2.35830117
 C                 -3.90919328   -4.50626832   -1.52554711
 H                 -3.89005628   -3.63049826    0.43819103
 C                 -2.87919021   -3.20640023   -3.28352423
 H                 -2.02152514   -1.32908710   -2.67955520
 C                 -3.54753026   -4.36143731   -2.86612921
 H                 -4.42858932   -5.40137637   -1.19469508
 H                 -2.59370119   -3.08433022   -4.32466931
 H                 -3.78253727   -5.14391637   -3.58205226
 P                 -0.39144403    2.06032815    0.14651101
 C                  1.13781408    3.06171622    0.32909702
 C                 -1.41868110    3.09083222   -0.96427707
 C                 -1.13708708    2.18981916    1.81819813
 C                  1.73960413    3.63010626   -0.80536806
 C                  1.75662412    3.21645923    1.57811111
 C                 -2.17983016    2.44552117   -1.94773514
 C                 -1.45233610    4.49284332   -0.88200906
 C                 -1.84718613    3.31165024    2.26833916
 C                 -0.98727707    1.08801508    2.67060519
 C                  2.93013921    4.34657531   -0.68866205
 H                  1.27063509    3.52703425   -1.77736013
 C                  2.94895621    3.93412528    1.69092612
 H                  1.30801410    2.78233020    2.46545418
 C                 -2.98422521    3.18282723   -2.81801120
 H                 -2.13755316    1.36577310   -2.03013815
 C                 -2.25774216    5.22826338   -1.75087813
 H                 -0.84112606    5.01030836   -0.14986101
 C                 -2.41443218    3.31589024    3.54261725
 H                 -1.98465714    4.17061030    1.62189311
 C                 -1.55007711    1.09366508    3.94786029
 H                 -0.45403303    0.21480702    2.31846517
 C                  3.53756025    4.50214732    0.56018404
 H                  3.38096925    4.78546735   -1.57429411
 H                  3.41585725    4.04757929    2.66500719
 C                 -3.02723622    4.57432433   -2.71807020
 H                 -3.57417826    2.66896519   -3.57088726
 H                 -2.28009216    6.31179646   -1.67694212
 C                 -2.27157116    2.20666216    4.38298432
 H                 -2.97593921    4.18351230    3.87744128
 H                 -1.44153110    0.22284402    4.58752733
 H                  4.46518132    5.05995436    0.64976804
 H                 -3.65180926    5.14975237   -3.39551824
 H                 -2.72385319    2.21118116    5.37060836
 C                  3.59888726   -3.57896026   -2.95706221
 H                  3.41409324   -3.36969024   -4.01744429
 H                  4.35643631   -2.85935620   -2.62258319
 H                  4.03305629   -4.58197133   -2.88937721
 C                  2.28229217   -0.39404103    0.96921707
 H                  2.65227619   -0.94176407    0.12232701
 I                  5.04946836    0.59311304    0.91064807
 H                  2.12639615    0.66641305    0.86806706
 C                  1.93284014   -1.08182508    2.23104116
 H                  1.84509313   -0.35496503    3.04565822
 H                  0.90519207   -1.42154510    2.03746515
 C                  2.73614720   -2.33857717    2.69971919
 C                  1.75128713   -3.26063123    3.44111225
 C                  3.34239724   -3.10556622    1.51704211
 C                  3.84071828   -1.91329014    3.67982427
 H                  1.22749109   -2.71946220    4.23884730
 H                  0.99975707   -3.66517326    2.75304720
 H                  2.28170017   -4.10453130    3.89805828
 H                  4.11511230   -2.52053118    1.00785307
 H                  3.80739327   -4.03198829    1.87528314
 H                  2.57650119   -3.37616924    0.78550806
 H                  4.40048931   -2.79246720    4.02244629
 H                  4.54762733   -1.22088109    3.21516023
 H                  3.41153524   -1.42282510    4.56256333

85
TS3a'
 Pd                -0.38262703   -0.75498606    0.52874904
 C                 -3.33904924   -2.53943618   -1.99104214
 C                 -2.77420920   -2.44164417   -3.26903123
 C                 -2.61606419   -2.03896215   -0.88692706
 C                 -1.51939511   -1.86048313   -3.45954825
 C                 -1.35094610   -1.44356610   -1.08230008
 C                 -0.80519606   -1.35828910   -2.36808617
 H                 -1.09594208   -1.79394913   -4.45898732
 H                  0.17067601   -0.91694607   -2.53216318
 C                 -2.18042416   -1.22561909    1.43133910
 C                 -1.80919013   -2.18295916    2.57193118
 C                 -3.12744723   -2.06349915    0.52143504
 C                 -1.68815912   -3.52460425    1.81941013
 C                 -3.08181722   -2.42331817    3.43156725
 H                 -0.94090107   -1.87147714    3.16244523
 C                 -3.10962022   -3.45782325    1.22855609
 H                 -4.15525830   -1.67525212    0.54761804
 H                 -1.54670811   -4.38517432    2.48379418
 H                 -0.89781506   -3.51951925    1.06147408
 H                 -2.82449120   -2.93473721    4.36652232
 H                 -3.57618926   -1.48194511    3.69423727
 C                 -3.95993628   -3.33043124    2.51198318
 H                 -3.40195125   -4.28732031    0.58080104
 H                 -4.11642229   -4.31433231    2.96803021
 H                 -4.94559635   -2.89790521    2.30833416
 H                 -3.33034624   -2.82023821   -4.12366230
 H                 -2.63225619   -0.29319902    1.77767613
 P                  1.97410814   -0.49047504   -0.21537802
 C                  2.47112918    1.15570508   -0.85183706
 C                  3.43951025    1.94395114   -0.21557302
 C                  1.75324113    1.69464212   -1.93325314
 C                  3.67925726    3.25054024   -0.64789805
 H                  3.99901229    1.54723311    0.62446105
 C                  1.99870714    2.99632522   -2.36619317
 H                  0.98987107    1.10375608   -2.42958718
 C                  2.95890321    3.78075027   -1.71966912
 H                  4.42858932    3.85352427   -0.14272201
 H                  1.43075210    3.40192225   -3.19816223
 H                  3.14090122    4.79978535   -2.04876615
 C                  3.04694422   -0.76064106    1.24354209
 C                  2.49879618   -0.52048204    2.51318618
 C                  4.38024332   -1.18139309    1.13734908
 C                  3.27580224   -0.68575205    3.66071926
 H                  1.46375110   -0.20066501    2.60179519
 C                  5.15429837   -1.35074309    2.28619817
 H                  4.81182435   -1.37445010    0.15992601
 C                  4.60477433   -1.10159308    3.54729925
 H                  2.84301721   -0.49470704    4.63855533
 H                  6.18650147   -1.67748012    2.19711816
 H                  5.21030038   -1.23534309    4.43917132
 C                  2.58282419   -1.69260712   -1.45088210
 C                  3.47579725   -1.34962010   -2.47449318
 C                  2.11241015   -3.01257422   -1.35783410
 C                  3.89317628   -2.31633116   -3.39272924
 H                  3.84240728   -0.33173902   -2.55792319
 C                  2.53888118   -3.97687729   -2.26937216
 H                  1.40686810   -3.27893724   -0.57529504
 C                  3.42757625   -3.62881926   -3.29148323
 H                  4.58293733   -2.04192815   -4.18589730
 H                  2.17042415   -4.99570036   -2.18950816
 H                  3.75242527   -4.37799232   -4.00789129
 C                 -4.70736334   -3.15286623   -1.81411913
 H                 -5.17566637   -3.34824124   -2.78420220
 H                 -4.66148333   -4.10310129   -1.26828409
 H                 -5.37253536   -2.49408018   -1.24200709
 I                 -2.16393716    3.75644727   -1.32542610
 H                 -2.03535015    1.46026211    0.44723203
 C                 -0.04151000    2.37226917    1.02743107
 H                  0.75786305    1.62902212    1.15691208
 H                  0.45026703    3.19487123    0.49517004
 C                 -0.45942203    2.82798420    2.44255018
 C                  0.83118606    3.27746523    3.15103223
 C                 -1.44827010    4.00165029    2.39918817
 C                 -1.08435708    1.66597912    3.22894923
 H                  1.54643911    2.44908418    3.23095523
 H                  1.32045009    4.09103030    2.60107119
 H                  0.61375705    3.63576026    4.16415530
 H                 -2.39100717    3.71583127    1.92200214
 H                 -1.67509712    4.34095731    3.41762225
 H                 -1.03422107    4.85064535    1.84323013
 H                 -1.23683909    1.95267614    4.27660531
 H                 -2.05814515    1.38209910    2.81932120
 H                 -0.43940603    0.77870806    3.21406023
 C                 -1.04936607    1.74635913    0.11412001
 H                 -0.72782105    1.39783610   -0.85252906

119
TS3b
 C                  3.08051022   -0.38270503   -0.08943601
 H                  2.61632519   -1.26478809    0.31945802
 I                  2.90983621   -2.39251317   -2.46479218
 H                  2.52084818    0.14982801   -0.83738706
 C                  4.47773032   -0.05315600    0.23127002
 H                  4.42501532    0.56001304    1.14995208
 H                  4.99404936   -0.96421707    0.55800904
 C                  5.35038840    0.74172805   -0.79338606
 C                  6.33797544    1.60697712    0.00922900
 C                  6.15485847   -0.23730602   -1.66351112
 C                  4.49774132    1.64707012   -1.69339612
 H                  5.81217143    2.37475117    0.58765904
 H                  6.91807451    0.99403007    0.71074805
 H                  7.04430752    2.10935815   -0.66232605
 H                  5.49832640   -0.89456006   -2.24013316
 H                  6.78938146    0.31524002   -2.36760117
 H                  6.80771550   -0.86554006   -1.04466307
 H                  5.14776537    2.26917916   -2.31996117
 H                  3.85905128    1.06012708   -2.36128417
 H                  3.85888028    2.31438517   -1.10581008
 C                  1.60235511    0.79880406    1.46273610
 Pd                -0.13622501   -0.04645800    0.68892705
 C                  2.19541016    0.10886801    2.56559119
 C                  2.13100815    2.07004815    1.12166708
 C                  0.46847803   -1.63879812    1.91025514
 P                 -1.00880207    2.07242115   -0.25423202
 P                 -1.87614113   -1.42261910   -0.23443002
 C                  3.27360724    0.66612905    3.28067823
 C                  1.65187612   -1.25596709    2.86757221
 C                  3.16515323    2.64498819    1.84354913
 H                  1.73491012    2.61094419    0.27127302
 C                 -0.65667405   -2.01561614    2.89697121
 H                  0.72517905   -2.47360118    1.25091209
 C                 -0.26149002    2.78425220   -1.77290313
 C                 -2.80686720    2.24948116   -0.61561505
 C                 -0.75123006    3.34134424    1.05453508
 C                 -1.58204912   -3.23882424   -0.16135501
 C                 -3.52650025   -1.20827709    0.52316304
 C                 -2.02036014   -1.13115408   -2.04219315
 C                  3.74150427    1.93416014    2.90445021
 C                  3.98573429   -0.07013201    4.39152132
 C                  1.00754407   -1.39014210    4.28548031
 H                  2.47175218   -1.98552714    2.79106420
 H                  3.55494226    3.62126126    1.56830111
 C                 -0.45223903   -0.98570807    4.02188329
 C                 -0.26550302   -3.33903324    3.60708226
 H                 -1.65748512   -2.04832915    2.47058718
 C                 -0.83068706    3.88327028   -2.43825217
 C                  0.89784406    2.19961616   -2.29789816
 C                 -3.30166124    1.83044313   -1.86094013
 C                 -3.70832927    2.73299820    0.34267302
 C                 -0.32003302    4.64821033    0.79813106
 C                 -0.96248107    2.94083021    2.38392117
 C                 -2.24198416   -4.07838829    0.74651906
 C                 -0.57927204   -3.77944627   -0.98122407
 C                 -3.63956926   -0.26435602    1.55345611
 C                 -4.65148033   -1.97504614    0.17349601
 C                 -3.19195523   -1.30879609   -2.79052120
 C                 -0.85692706   -0.68972305   -2.68917219
 H                  4.58603133    2.36199117    3.43955525
 H                  3.48051825    0.05484900    5.35686838
 H                  4.04264629   -1.14557408    4.19452230
 H                  5.00601636    0.31011302    4.50752432
 C                  0.86104006   -2.89513521    4.59013633
 H                  1.52716711   -0.82956506    5.06337237
 H                 -1.10198908   -1.15142208    4.88978235
 H                 -0.56235204    0.04784900    3.67903826
 H                 -1.12434808   -3.75579227    4.14728030
 H                  0.06920200   -4.09567929    2.89059021
 C                 -0.24211102    4.38746732   -3.59755726
 H                 -1.73807512    4.33857631   -2.05497315
 C                  1.48782311    2.70342420   -3.45857525
 H                  1.32934809    1.33807309   -1.80475013
 C                 -4.66906834    1.87307013   -2.13000515
 H                 -2.62055119    1.47820111   -2.62570119
 C                 -5.07628236    2.77964820    0.06916801
 H                 -3.34925924    3.06955922    1.30871110
 C                 -0.09698701    5.53617538    1.85349113
 H                 -0.13653601    4.97379936   -0.21977802
 C                 -0.75548605    3.83232928    3.43557125
 H                 -1.27177509    1.92119214    2.59262019
 C                 -1.90922114   -5.43299640    0.82670006
 H                 -3.01462622   -3.68268526    1.39552110
 C                 -0.24582802   -5.13037137   -0.89706607
 H                 -0.04781700   -3.14591623   -1.68325412
 C                 -4.85640135   -0.07060000    2.20903016
 H                 -2.76618320    0.31438102    1.83674213
 C                 -5.86943243   -1.77279512    0.82138306
 H                 -4.57196033   -2.74765720   -0.58366204
 C                 -3.19877523   -1.03349807   -4.15817530
 H                 -4.10872229   -1.62956012   -2.31168517
 C                 -0.86230806   -0.42020603   -4.05815029
 H                  0.04924500   -0.54630604   -2.11058215
 H                  0.55829504   -3.04805022    5.63234239
 H                  1.80039813   -3.43740925    4.43491232
 C                  0.91799506    3.79841627   -4.11000129
 H                 -0.69123705    5.23761038   -4.10315430
 H                  2.38361017    2.23433916   -3.85367828
 C                 -5.56267240    2.34201417   -1.16380908
 H                 -5.03341436    1.53682211   -3.09647122
 H                 -5.76087743    3.15383423    0.82520206
 C                 -0.31414702    5.13240437    3.17226423
 H                  0.25010202    6.54381846    1.64213712
 H                 -0.92491107    3.50809125    4.45863132
 C                 -0.91055707   -5.96303542    0.00797300
 H                 -2.43195518   -6.07090841    1.53398011
 H                  0.53500904   -5.52923739   -1.53861611
 C                 -5.97438844   -0.81891506    1.83863713
 H                 -4.92987236    0.66894805    3.00116921
 H                 -6.73383246   -2.36731517    0.53983804
 C                 -2.03710415   -0.58499704   -4.79442135
 H                 -4.11612429   -1.16130909   -4.72602934
 H                  0.04541900   -0.06967401   -4.54015633
 H                  1.37113110    4.18923330   -5.01663336
 H                 -6.62819646    2.37198617   -1.37341610
 H                 -0.13739501    5.82448941    3.99073129
 H                 -0.65171505   -7.01604549    0.07379601
 H                 -6.92368152   -0.66680305    2.34448217
 H                 -2.04986315   -0.36442803   -5.85807343

85
TS3b'
 C                  1.74775812    1.12489508    0.50372004
 H                  2.13354915    0.78093806   -0.44128403
 I                  0.72808705    3.12297322   -1.70543212
 H                  0.68388305    1.27452309    0.57214104
 C                  2.63491019    1.52337611    1.59943511
 H                  2.09760415    2.17277416    2.30025017
 H                  2.83205820    0.59195304    2.16660516
 C                  4.03305229    2.12018115    1.24881109
 C                  4.90141235    2.00031814    2.51194018
 C                  4.69809434    1.34991410    0.09922901
 C                  3.88752028    3.60203226    0.87332406
 H                  4.42254932    2.49147418    3.36818424
 H                  5.07034937    0.94920807    2.77579820
 H                  5.87781740    2.47330418    2.35447717
 H                  4.17047530    1.49550911   -0.84975206
 H                  5.72652743    1.70332812   -0.03964100
 H                  4.73652034    0.27637002    0.30989602
 H                  4.87097335    4.03803329    0.65902105
 H                  3.25727523    3.72920627   -0.01217200
 H                  3.43725725    4.17270130    1.69496212
 C                  1.11432908   -1.25473209    0.86921406
 Pd                -0.13636501   -1.00694107   -0.67499205
 C                  2.43621818   -1.72295812    0.59869504
 C                  0.70330805   -1.08528508    2.20926816
 C                  1.53930211   -1.55408611   -1.72795513
 P                 -2.25559716   -0.24001802    0.27576402
 C                  3.34602724   -1.92884114    1.65118612
 C                  2.76168120   -1.95401214   -0.84521006
 C                  1.59967112   -1.29787209    3.24859223
 H                 -0.30982202   -0.77567205    2.43443418
 C                  1.22278709   -2.82084220   -2.53243018
 H                  1.72795613   -0.67764205   -2.36321217
 C                 -2.33023817    1.53577111    0.72911405
 C                 -3.55642325   -0.44301103   -0.99903407
 C                 -2.91751121   -1.11591108    1.73988913
 C                  2.91758221   -1.68156512    2.96443621
 C                  4.76203834   -2.39183217    1.40711810
 C                  2.96126121   -3.45578225   -1.23189509
 H                  3.66759427   -1.39569310   -1.11651208
 H                  1.29034610   -1.14470208    4.27893331
 C                  1.51987411   -3.92873428   -1.50265911
 C                  2.37149717   -3.03723122   -3.55692026
 H                  0.22724302   -2.82836920   -2.98967321
 C                 -3.09882622    2.45825818    0.00752000
 C                 -1.51730111    1.99742215    1.77924413
 C                 -3.15171923   -0.50330504   -2.34185117
 C                 -4.92045435   -0.53676304   -0.68676205
 C                 -3.71571227   -0.49224604    2.70924819
 C                 -2.60734919   -2.47857518    1.87431713
 H                  3.62556826   -1.80880713    3.77977227
 H                  4.81439135   -3.48466125    1.32352810
 H                  5.17370437   -1.97925814    0.48109103
 H                  5.41338737   -2.09570415    2.23578716
 C                  3.56349826   -3.48712425   -2.65420419
 H                  3.52814325   -4.03082329   -0.49727904
 H                  1.48194311   -4.93886836   -1.92707114
 H                  0.86987806   -3.88095628   -0.62321905
 H                  2.10337715   -3.81804427   -4.27844931
 H                  2.58877619   -2.12425415   -4.12146430
 C                 -3.05376122    3.81731027    0.32832602
 H                 -3.73029627    2.12175015   -0.80762506
 C                 -1.47750711    3.35325224    2.09873815
 H                 -0.91205006    1.29865209    2.34797917
 C                 -4.09764829   -0.64609305   -3.35847724
 H                 -2.09555315   -0.43349503   -2.59461119
 C                 -5.86388745   -0.68413205   -1.70410412
 H                 -5.24466738   -0.49580604    0.34843802
 C                 -4.20055930   -1.22482209    3.79474527
 H                 -3.95586129    0.56221404    2.61882519
 C                 -3.09921422   -3.20934523    2.95549421
 H                 -1.97135814   -2.95849821    1.13470108
 H                  3.88707328   -4.50230232   -2.90934821
 H                  4.43453232   -2.82874621   -2.74312920
 C                 -2.24433816    4.26844731    1.37147710
 H                 -3.65282826    4.52220933   -0.24129402
 H                 -0.84382906    3.69509526    2.91229021
 C                 -5.45453138   -0.73763705   -3.03976222
 H                 -3.77475927   -0.69001505   -4.39468431
 H                 -6.91867952   -0.75747606   -1.45455610
 C                 -3.89515328   -2.58235219    3.91855228
 H                 -4.81702435   -0.73425105    4.54277832
 H                 -2.85333020   -4.26307131    3.05198022
 H                 -2.20762816    5.32614636    1.61587812
 H                 -6.19151643   -0.85374006   -3.82937528
 H                 -4.27154431   -3.14907023    4.76547634

85
TS3c
 Pd                 0.41709506   -0.36985706   -0.48647607
 C                  3.64324252   -1.73167125    2.01694829
 C                  3.08752444   -1.75767925    3.30259348
 C                  2.81339340   -1.40864120    0.92075114
 C                  1.73648125   -1.47102822    3.50154450
 C                  1.44396120   -1.10652816    1.11132216
 C                  0.92178014   -1.14891016    2.41241434
 H                  1.31738018   -1.49235222    4.50532965
 H                 -0.12244702   -0.92682114    2.59465338
 C                  2.26397032   -0.64253110   -1.40192520
 C                  2.06633630   -1.66184524   -2.53651336
 C                  3.33108448   -1.31236918   -0.48267106
 C                  2.18359832   -3.00170844   -1.78245026
 C                  3.36175848   -1.68021224   -3.39541348
 H                  1.15966217   -1.51155422   -3.12853645
 C                  3.57068152   -2.68406938   -1.19158517
 H                  4.27335062   -0.74682410   -0.49107508
 H                  2.19634932   -3.87463956   -2.44630936
 H                  1.40579720   -3.13575545   -1.02423314
 H                  3.19983346   -2.23788532   -4.32569862
 H                  3.68071153   -0.66843110   -3.66844253
 C                  4.38867463   -2.40847534   -2.47154836
 H                  4.00356558   -3.44736450   -0.54017108
 H                  4.72610568   -3.34776848   -2.92421842
 H                  5.27758076   -1.80187126   -2.26533132
 H                  3.72397854   -1.99752028    4.15170860
 H                  2.57550636    0.33840404   -1.77215326
 P                 -1.90247327   -0.35625206    0.36794806
 C                 -2.33688134    1.27625018    1.07387015
 C                 -2.94250042    2.26955334    0.29034604
 C                 -1.85686926    1.61749124    2.35082534
 C                 -3.07013544    3.57341852    0.77480211
 H                 -3.30730548    2.03084729   -0.70225110
 C                 -1.98883628    2.91928842    2.83328240
 H                 -1.36993520    0.86924912    2.96838142
 C                 -2.59289838    3.90339656    2.04481929
 H                 -3.54202952    4.33087662    0.15525802
 H                 -1.61656523    3.16492546    3.82384154
 H                 -2.69046839    4.91852070    2.41872134
 C                 -3.15169045   -0.69070510   -0.93390314
 C                 -2.72539039   -1.29849019   -2.12238231
 C                 -4.51840765   -0.43812406   -0.74100510
 C                 -3.65041852   -1.64098524   -3.11093345
 H                 -1.66787324   -1.49592422   -2.27060332
 C                 -5.43981374   -0.77039511   -1.73386425
 H                 -4.86148970    0.01956800    0.18193102
 C                 -5.00718072   -1.37181220   -2.92009742
 H                 -3.30998448   -2.11135530   -4.02915658
 H                 -6.49548393   -0.56426508   -1.58077422
 H                 -5.72717583   -1.63151024   -3.69107254
 C                 -2.41353234   -1.58142023    1.63850524
 C                 -3.37364948   -1.31262718    2.62349738
 C                 -1.85059927   -2.86450441    1.55958322
 C                 -3.75803354   -2.31164534    3.52026251
 H                 -3.81837554   -0.32564204    2.69578238
 C                 -2.24301832   -3.86352856    2.45009736
 H                 -1.09561016   -3.07338844    0.80674612
 C                 -3.19525746   -3.58736752    3.43519549
 H                 -4.49934664   -2.09261130    4.28374762
 H                 -1.79930026   -4.85276170    2.38109634
 H                 -3.49591750   -4.36265763    4.13424760
 C                  5.11598274   -2.01059229    1.82858826
 H                  5.61166384   -2.16062932    2.79342540
 H                  5.29148976   -2.90552942    1.21964818
 H                  5.61960081   -1.18047818    1.31640420
 I                 -0.27656804    1.58841122   -2.48618636
 C                  0.70035210    2.32523034    0.10365302
 C                  2.11082430    2.71216838   -0.07539402
 H                  0.45738006    1.60038822    0.86712612
 H                 -0.08114302    3.04753844   -0.08830202
 H                  2.73249539    1.84622326   -0.31105804
 H                  2.21639632    3.45075650   -0.87438812
 C                  2.67488238    3.32253348    1.27011318
 C                  1.82267326    4.52034565    1.71698425
 C                  2.71029040    2.25410532    2.37428034
 C                  4.10565259    3.78685055    0.96180514
 H                  1.74395625    5.26940776    0.91979213
 H                  0.80746812    4.21386960    1.99626429
 H                  2.27674334    5.00269572    2.59081838
 H                  3.26928647    1.36865620    2.05252830
 H                  3.20049746    2.65963138    3.26746047
 H                  1.70626524    1.93138028    2.66783938
 H                  4.56203266    4.21880360    1.86100127
 H                  4.73051568    2.94795242    0.63277809
 H                  4.11545959    4.55065066    0.17544002

66
TS6a
 C                  1.53648111   -1.72610512   -1.50135111
 C                  1.89170014   -0.53751704   -0.82964806
 C                  3.15122323   -0.44924803   -0.24730002
 C                  4.06230029   -1.51291111   -0.34864903
 C                  3.70399827   -2.68283519   -1.03343308
 C                  2.42823818   -2.78763520   -1.60699011
 H                  3.45517325    0.43647403    0.30374302
 H                  5.03875536   -1.41703710    0.11227101
 H                  2.13826515   -3.69626526   -2.12594115
 C                  0.15203801   -1.81966313   -2.06350915
 O                 -0.28224102   -2.81309220   -2.65408819
 N                 -0.55083604   -0.66075905   -1.82298013
 Pd                 0.40457403    0.79726806   -0.85511206
 C                 -1.87361113   -0.39925303   -2.16046515
 C                 -2.34681417    0.92169207   -1.84910314
 C                 -2.76299420   -1.28744409   -2.76316320
 C                 -3.68136626    1.31077509   -2.16082315
 C                 -4.08606630   -0.89250307   -3.05868322
 H                 -2.42220518   -2.28345317   -3.00534222
 C                 -1.86566413    3.03302222   -0.96786007
 C                 -4.06742529    2.63708719   -1.83796713
 C                 -4.55114733    0.37350203   -2.77290020
 H                 -4.74693434   -1.61664912   -3.52698725
 C                 -3.16592623    3.49710325   -1.25189509
 H                 -1.13091708    3.67523226   -0.49397904
 H                 -5.08005837    2.95978821   -2.06325115
 H                 -5.56903941    0.66941405   -3.00750122
 H                 -3.43560625    4.51683933   -1.00011007
 N                 -1.47835111    1.79841213   -1.24706809
 O                  4.51558432   -3.76571327   -1.18715609
 C                  5.81646941   -3.71092827   -0.60785604
 H                  6.28997943   -4.66559634   -0.84509206
 H                  6.41207544   -2.89440421   -1.03489508
 H                  5.76590641   -3.59181826    0.48157803
 O                  1.42629810    2.36942317    0.12349401
 C                  2.48477418    2.86330321   -0.35445803
 N                  3.13789723    3.86500128    0.21251102
 H                  2.92429121    2.47754718   -1.27743909
 C                  2.67691619    4.48164332    1.45253211
 H                  1.72029612    4.05048829    1.74205212
 H                  3.41430824    4.30924431    2.24361916
 H                  2.56560818    5.55962540    1.29915209
 C                  4.37053932    4.38788832   -0.36766603
 H                  4.24470631    5.44902741   -0.60522504
 H                  5.18942537    4.27869631    0.35082403
 H                  4.61326833    3.83844228   -1.27914109
 C                 -0.41919203   -0.42418803    1.22482409
 I                 -1.95465114   -2.73003320    2.22564716
 H                 -1.39602910   -0.11416601    0.88204406
 H                  0.02614300   -1.28675209    0.76194205
 C                  0.27642802    0.21955202    2.37072217
 H                  0.65842505   -0.57904904    3.02153821
 H                  1.18302309    0.68398405    1.95562414
 C                 -0.47364703    1.28240009    3.21149123
 C                  0.56849304    1.93065714    4.13885930
 C                 -1.09443108    2.36275617    2.31384716
 C                 -1.57565512    0.63908105    4.06560229
 H                  1.04367607    1.18167409    4.78497134
 H                  1.35801810    2.42636518    3.56051225
 H                  0.09894601    2.68244819    4.78425834
 H                 -1.88937014    1.95353214    1.68163112
 H                 -1.54011711    3.15399923    2.92911721
 H                 -0.34127802    2.81416320    1.66291712
 H                 -2.03727415    1.39393910    4.71431334
 H                 -2.36339017    0.20305801    3.44375925
 H                 -1.17402708   -0.15627901    4.70471734

54
TS6a'
 C                  1.72212212   -1.95548214    0.23493302
 C                  1.56092811   -1.15453408   -0.90958107
 C                  2.68338519   -0.81507106   -1.65875912
 C                  3.95562828   -1.26769609   -1.27402909
 C                  4.10585630   -2.06173815   -0.12847401
 C                  2.97635421   -2.40708917    0.62824705
 H                  2.60414319   -0.19547001   -2.54658618
 H                  4.81505534   -0.99106407   -1.87353414
 H                  3.08185522   -3.02582622    1.51414211
 C                  0.49428304   -2.31136216    1.00152907
 O                  0.49515104   -2.98809321    2.03165615
 N                 -0.63371004   -1.79581913    0.39527303
 Pd                -0.35613903   -0.65446905   -1.21818509
 C                 -1.94731314   -1.91183714    0.84398506
 C                 -2.94363621   -1.25487009    0.04801300
 C                 -2.36576017   -2.60831719    1.97664914
 C                 -4.32156431   -1.32620010    0.40531403
 C                 -3.73344027   -2.66599719    2.32267817
 H                 -1.62819212   -3.10775222    2.58661519
 C                 -3.43188325    0.04350900   -1.82898013
 C                 -5.25167638   -0.66300105   -0.43441303
 C                 -4.70283634   -2.04628215    1.56492411
 H                 -4.01515329   -3.22007823    3.21365223
 C                 -4.81257234    0.01482300   -1.54869311
 H                 -3.05463722    0.57754404   -2.69396519
 H                 -6.30797844   -0.70212505   -0.18390601
 H                 -5.75320542   -2.09740215    1.83447513
 H                 -5.50120439    0.52793504   -2.21072516
 N                 -2.53539518   -0.55995704   -1.06316807
 O                  5.29503735   -2.54307119    0.32376002
 C                  6.46985149   -2.22019316   -0.41721403
 H                  7.29619754   -2.70074319    0.10984901
 H                  6.41708648   -2.60921619   -1.44151510
 H                  6.63934447   -1.13689608   -0.44755003
 C                 -0.08692301    1.37046710    0.16563001
 I                  0.76785405    2.87439320    2.39891217
 H                 -0.73222605    0.90318907    0.89424807
 H                  0.95672007    1.10245908    0.17760001
 C                 -0.64532005    2.37156017   -0.80071206
 H                 -1.69281112    2.11834615   -1.00070907
 H                 -0.67531305    3.34084224   -0.29002102
 C                  0.11739501    2.56099219   -2.13561515
 C                 -0.50863004    3.76774627   -2.85586221
 C                  1.60809711    2.83084520   -1.88499914
 C                 -0.05654800    1.33717610   -3.04812722
 H                 -1.58432211    3.62013026   -3.01169422
 H                 -0.37219803    4.68378534   -2.26959416
 H                 -0.04191500    3.91915728   -3.83606328
 H                  2.11152915    1.97134814   -1.43155210
 H                  2.11757415    3.05000322   -2.83074020
 H                  1.74056012    3.69147027   -1.21960309
 H                  0.47925403    1.46268911   -3.99619429
 H                  0.43761803    0.41886103   -2.63973619
 H                 -1.10419508    1.13660508   -3.27944624

66
TS6b
 C                 -1.47884800   -0.47131400   -0.63451100
 I                 -1.98639700   -3.24180100   -1.91999800
 H                 -0.60530200   -1.09328600   -0.54716200
 H                 -2.34800200   -0.74482400   -0.05166400
 C                 -1.50971800    0.53699700   -1.72265000
 H                 -0.81034200    1.33819400   -1.44281100
 H                 -1.02942000    0.06011300   -2.58980800
 C                 -2.85229500    1.17658600   -2.15464000
 C                 -2.54641200    2.04630900   -3.38636600
 C                 -3.88669400    0.10886600   -2.53810600
 C                 -3.43082200    2.06861200   -1.04702300
 H                 -1.80114200    2.81590600   -3.15237300
 H                 -2.15639700    1.43889100   -4.21238900
 H                 -3.45432300    2.55073500   -3.73781400
 H                 -4.14839500   -0.52681700   -1.68530200
 H                 -4.80710300    0.58911600   -2.89240900
 H                 -3.51302600   -0.54048700   -3.33714300
 H                 -4.33920500    2.56867000   -1.40437000
 H                 -3.69948100    1.48749700   -0.15938100
 H                 -2.71631800    2.84453100   -0.74641800
 C                 -0.52650600    0.39767200    1.39570300
 C                 -0.44546800   -0.86329700    2.06463800
 C                 -1.66770200    1.17810600    1.64154500
 Pd                 1.22063700    0.85671000    0.50787500
 C                 -1.46775500   -1.32705400    2.86663400
 C                  0.80056500   -1.67393000    1.86655600
 C                 -2.70756800    0.72874400    2.46255400
 H                 -1.77545900    2.15078000    1.17738300
 N                  1.71510900   -0.97553600    1.11983400
 O                  0.69750300    2.74776300   -0.28314400
 N                  3.20842500    0.77042300   -0.26106600
 C                 -2.61791800   -0.53335300    3.06570200
 H                 -1.38991600   -2.29419300    3.35332100
 O                  0.95258700   -2.80801300    2.33360900
 H                 -3.57778400    1.35689300    2.61046800
 C                  2.99317200   -1.39822700    0.76920800
 C                  0.18030700    3.67092100    0.40194500
 C                  3.77394700   -0.44797900    0.02696300
 C                  3.88958100    1.67645900   -0.94540600
 O                 -3.56920600   -1.07403100    3.85645700
 C                  3.57017700   -2.63267700    1.06200000
 N                 -0.36727700    4.75422600   -0.12897300
 H                  0.15598400    3.62310300    1.49317300
 C                  5.09649100   -0.76000500   -0.39782500
 C                  5.20397800    1.44398600   -1.39926700
 H                  3.38061800    2.61462100   -1.14314300
 C                 -4.76317500   -0.32209300    4.08978000
 C                  4.88306900   -2.93162300    0.63556800
 H                  2.99663500   -3.35860500    1.61978700
 C                 -0.41462800    4.96572100   -1.57187700
 C                 -0.93636100    5.80139000    0.71233700
 C                  5.80070700    0.23358200   -1.12569900
 C                  5.64265000   -2.02892300   -0.07822600
 H                  5.72108800    2.21854700   -1.95487700
 H                 -5.38468800   -0.94674700    4.73302000
 H                 -4.54209500    0.62297600    4.59876300
 H                 -5.29205700   -0.12010900    3.15133700
 H                  5.29577000   -3.90571200    0.88325500
 H                 -0.01075500    4.09161900   -2.07948700
 H                 -1.45167800    5.12836200   -1.88010400
 H                  0.17664400    5.85017700   -1.83188600
 H                 -0.40807400    6.74437000    0.53789300
 H                 -1.99429400    5.93477400    0.46476300
 H                 -0.84283600    5.52307000    1.76374000
 H                  6.81225900    0.02236700   -1.46104400
 H                  6.65132800   -2.26813900   -0.40085500

54
TS6c
 C                  2.28642916    1.58220711   -0.04335200
 C                  2.05609915    0.22410902   -0.35292903
 C                  3.14590023   -0.64400404   -0.34770203
 C                  4.43850632   -0.18081401   -0.05398600
 C                  4.65071733    1.17127509    0.24636902
 C                  3.56197826    2.05310915    0.25193302
 H                  3.01570422   -1.69861512   -0.56782304
 H                  5.26369538   -0.88410607   -0.06174300
 H                  3.71105327    3.10259523    0.48779904
 C                  1.11448208    2.51011818   -0.02640400
 O                  1.20214909    3.71313527    0.24631702
 N                 -0.04016100    1.83879013   -0.34610502
 C                 -1.31912609    2.37604717   -0.38889303
 C                 -2.36990517    1.45831810   -0.73557705
 C                 -1.66954712    3.70042526   -0.12403701
 C                 -3.72499427    1.89692014   -0.80493006
 C                 -3.01526622    4.12072929   -0.19518301
 H                 -0.89082506    4.40139032    0.13791501
 C                 -2.98019021   -0.71968305   -1.31717110
 C                 -4.70920234    0.93585907   -1.14940709
 C                 -4.03303829    3.25256623   -0.52672004
 H                 -3.24227323    5.16134337    0.02028100
 C                 -4.34115731   -0.36482103   -1.40758910
 H                 -2.65287919   -1.73674113   -1.50560911
 H                 -5.74929141    1.24461609   -1.20602709
 H                 -5.06616936    3.58221426   -0.57935804
 H                 -5.07198037   -1.11987608   -1.67567912
 N                 -2.03592015    0.15013501   -0.98995207
 O                  5.86388745    1.71635512    0.54567704
 C                  6.99628448    0.85215806    0.55215704
 H                  7.85120456    1.48038911    0.81013406
 H                  6.89140552    0.05741300    1.30135709
 H                  7.16279354    0.40012203   -0.43367903
 Pd                 0.10864501   -0.14742501   -0.69838905
 I                  0.23597102   -2.81335420   -1.18687708
 C                  0.07715901   -1.77336813    1.44773410
 H                  0.55025004   -0.80837406    1.58254111
 H                  0.75362205   -2.60900719    1.57374111
 C                 -1.35706710   -1.92684514    1.78684513
 H                 -1.99070814   -1.51674611    0.99805107
 H                 -1.60192611   -2.98852222    1.88967713
 C                 -1.72726912   -1.14552108    3.09655022
 C                 -0.81114306   -1.57177411    4.25369331
 C                 -1.62404012    0.36966303    2.85944021
 C                 -3.18308223   -1.50854611    3.42344525
 H                 -0.85036606   -2.65668819    4.40954732
 H                  0.23365002   -1.29430109    4.06434429
 H                 -1.11996308   -1.08438608    5.18603037
 H                 -2.28438616    0.68428405    2.04406915
 H                 -1.92308814    0.91087206    3.76501727
 H                 -0.60539505    0.68566605    2.61006019
 H                 -3.51245125   -0.97719507    4.32473131
 H                 -3.85259428   -1.23002409    2.60052619
 H                 -3.29407323   -2.58415618    3.60517226

76
TS5a
 C                 -2.71304900    0.07740600   -0.12483300
 I                 -4.53238500    2.28051800    0.19947300
 H                 -2.61072700    0.15191800    0.94786600
 H                 -2.28143000    0.85049300   -0.73745300
 C                 -3.42849900   -1.03913600   -0.79974900
 H                 -4.08690000   -0.60383300   -1.56370400
 H                 -2.66269100   -1.58163500   -1.37612600
 C                 -4.20831600   -2.06452200    0.05737000
 C                 -4.72892600   -3.14702600   -0.90454100
 C                 -3.28236200   -2.71674400    1.09459600
 C                 -5.39982400   -1.41103800    0.77284700
 H                 -5.38908900   -2.71540100   -1.66744600
 H                 -3.90016000   -3.64877100   -1.42012800
 H                 -5.29788900   -3.90934100   -0.35896100
 H                 -2.91333700   -1.98599000    1.82200500
 H                 -3.82122300   -3.49412400    1.65056200
 H                 -2.41532100   -3.17218100    0.60842200
 H                 -5.97515400   -2.17167500    1.31540000
 H                 -5.07134400   -0.65861400    1.49675300
 H                 -6.07396900   -0.91914100    0.06203800
 Pd                -0.25028300   -0.53975000   -0.22958700
 N                  0.05299600    1.36054200    0.48076000
 C                  0.00585500   -0.97212100    1.68755000
 O                 -0.53107200    0.06511400   -2.33445600
 O                 -0.49410600   -2.52303700   -0.79843200
 C                  0.06138900    2.44732400   -0.30349200
 C                  0.35391700    1.43886500    1.80559400
 C                  0.31504700    0.14755100    2.49424300
 C                 -0.02946100   -2.24491400    2.25094900
 C                  0.26893000   -0.23244500   -3.26650700
 C                  0.51950400   -3.26171600   -1.05832800
 H                 -0.17635700    2.28048400   -1.34673200
 C                  0.36990300    3.70280300    0.20405700
 C                  0.67891500    2.67751800    2.36464100
 C                  0.58221700   -0.03006400    3.85988700
 C                  0.23435200   -2.41064600    3.61565800
 H                 -0.26575400   -3.10739500    1.63918300
 O                  1.45968800   -0.66779000   -3.13130300
 C                 -0.21210700   -0.01994500   -4.68636700
 O                  1.72098800   -2.88853700   -1.10384300
 C                  0.21864500   -4.72816000   -1.28255000
 H                  0.37074500    4.56421000   -0.45328300
 C                  0.68556200    3.81297900    1.55963300
 H                  0.92905500    2.74714100    3.41658300
 H                  0.82544800    0.82229800    4.48707900
 C                  0.53834300   -1.30685200    4.41777800
 H                  0.20338300   -3.40621400    4.05073400
 Pd                 2.36709700   -0.78510300   -1.26266800
 H                 -0.23181800    1.05769200   -4.89083200
 H                 -1.23256500   -0.39779500   -4.79825800
 H                  0.45062500   -0.50366000   -5.40648800
 H                  0.89038200   -5.14324100   -2.03829700
 H                 -0.82252300   -4.87591500   -1.57704300
 H                  0.39248500   -5.26610000   -0.34189000
 H                  0.93962500    4.77784300    1.98713800
 H                  0.74448600   -1.44048700    5.47561100
 N                  3.24639700   -0.70338000    0.58425100
 C                  2.98067400    1.09381500   -1.30624400
 C                  3.28254000   -1.73816200    1.43589500
 C                  3.68225400    0.53215300    0.95914600
 C                  3.55854700    1.54237500   -0.09369800
 C                  2.84018300    1.98417300   -2.37017600
 H                  2.89570700   -2.67547300    1.05556200
 C                  3.76955600   -1.59857600    2.72976500
 C                  4.17496900    0.72887900    2.25170200
 C                  3.96000800    2.87863800    0.04122900
 C                  3.25497200    3.31471100   -2.23048000
 H                  2.40386600    1.64986300   -3.30562200
 H                  3.78142600   -2.45299800    3.39634100
 C                  4.21766300   -0.34169400    3.14044900
 H                  4.51506700    1.71211400    2.55575100
 H                  4.38874100    3.23139100    0.97456000
 C                  3.80647800    3.76264700   -1.02653900
 H                  3.14105900    4.00359100   -3.06372600
 H                  4.59416100   -0.19544500    4.14807700
 H                  4.11795300    4.79760900   -0.91971100

48
TS5a'
 C                 -0.15539700   -1.06454100   -0.20541200
 I                 -3.10860200   -1.70464200    0.01660600
 H                 -0.44956200   -0.55198700    0.69900200
 H                 -0.63552600   -0.78035500   -1.12913500
 C                  0.62976100   -2.32515000   -0.18999100
 H                  0.00054700   -3.07920800   -0.68776100
 H                  1.47215800   -2.20061300   -0.88419900
 C                  1.13173900   -2.87709100    1.16299700
 C                  1.97292400   -4.12834400    0.85869800
 C                  2.00259000   -1.84137800    1.88815500
 C                 -0.05324900   -3.26869400    2.05987100
 H                  1.38247200   -4.88383800    0.32527500
 H                  2.84212600   -3.87853600    0.23723900
 H                  2.34114500   -4.58145100    1.78671700
 H                  1.41820900   -0.96172400    2.17541400
 H                  2.42301300   -2.27380700    2.80440000
 H                  2.82609500   -1.50053300    1.25306800
 H                  0.31155900   -3.69880100    3.00066200
 H                 -0.67573000   -2.40202600    2.30665300
 H                 -0.69445100   -4.01223200    1.57214300
 Pd                 1.25458200    0.87473000   -0.77846200
 N                 -0.58933700    1.77050900   -1.04402500
 C                  1.05550600    1.74083900    0.98050200
 O                  2.24674500   -0.30913700   -2.55585000
 C                 -1.29850500    1.68383700   -2.17858500
 C                 -1.07692900    2.43052100    0.04286400
 C                 -0.15504800    2.43484500    1.17840900
 C                  2.03507300    1.69881900    1.96284300
 C                  3.23104300   -0.42395900   -1.77842900
 H                 -0.83996000    1.13403200   -2.99332900
 C                 -2.55912600    2.25808100   -2.29066700
 C                 -2.33921800    3.02282000   -0.01463200
 C                 -0.37836500    3.08030600    2.40243300
 C                  1.80018400    2.35430100    3.17960300
 H                  2.96229100    1.16106900    1.79446800
 O                  3.16209700    0.07432300   -0.58620100
 C                  4.48548000   -1.15209100   -2.16957300
 H                 -3.11116100    2.16729000   -3.21890300
 C                 -3.08413300    2.93344500   -1.18766100
 H                 -2.72968900    3.54338300    0.85188600
 H                 -1.30570200    3.61751700    2.57738500
 C                  0.59829900    3.03441100    3.39769100
 H                  2.55883900    2.32762600    3.95700400
 H                  4.54680600   -2.08883700   -1.60274800
 H                  5.36518600   -0.55291700   -1.91414600
 H                  4.48171600   -1.37743300   -3.23786300
 H                 -4.06915100    3.38614500   -1.23944300
 H                  0.42273400    3.53476100    4.34526000

48
TS5c
 N                  0.92290200   -0.17794900   -1.63360500
 C                  0.67883000   -1.14944500   -2.52762700
 H                 -0.32652000   -1.55090700   -2.52937100
 C                  1.66103100   -1.62352100   -3.38906500
 H                  1.42296100   -2.41201100   -4.09408100
 C                  2.93774800   -1.06500200   -3.31584000
 H                  3.73147700   -1.41346400   -3.96945400
 C                  3.18697600   -0.05068600   -2.39686600
 H                  4.17017000    0.39950700   -2.32862800
 C                  2.15958700    0.39219500   -1.55832800
 C                  2.27289500    1.44823100   -0.55061000
 C                  3.46276700    2.13564800   -0.26340100
 H                  4.37342900    1.90891400   -0.80996900
 C                  3.48228200    3.10973700    0.73318400
 H                  4.40535900    3.63815800    0.95323500
 C                  2.31728200    3.40030300    1.44951700
 H                  2.33497200    4.15695000    2.22999100
 C                  1.12509300    2.72023900    1.17140900
 H                  0.22525000    2.93611000    1.73704200
 C                  1.09724300    1.74980200    0.17288200
 O                 -1.63978100    1.61734200    1.08949900
 C                 -2.37236600    2.53542100    0.52478400
 O                 -2.37481800    2.78992200   -0.68402500
 C                 -3.22786300    3.32164100    1.50712600
 H                 -2.59984600    4.06158100    2.01935000
 H                 -4.02630300    3.84841600    0.97872000
 H                 -3.65527800    2.66485500    2.27080100
 Pd                -0.48121000    0.62297900   -0.29632300
 I                 -2.54864800   -1.32911400   -0.59219400
 C                 -0.56499300   -1.30968300    1.56392200
 H                 -0.29152200   -0.32496000    1.92276800
 H                 -1.48503500   -1.69095100    1.98654000
 C                  0.48279300   -2.25967800    1.14471000
 H                  0.04018500   -3.22507600    0.88630500
 H                  1.03406800   -1.88644100    0.27994100
 C                  1.54530700   -2.45678800    2.29861000
 C                  2.35317500   -1.16600000    2.50526900
 C                  0.85145000   -2.87107600    3.60553700
 C                  2.48371700   -3.57779100    1.82783500
 H                  2.84745300   -0.85739600    1.57729300
 H                  1.72827500   -0.33466100    2.84811200
 H                  3.12882000   -1.32957600    3.26290200
 H                  0.23065300   -3.76303200    3.45848700
 H                  1.59796400   -3.10099700    4.37489000
 H                  0.20966700   -2.07032600    3.99361700
 H                  3.26460900   -3.75188800    2.57839700
 H                  1.93894900   -4.51757500    1.68052100
 H                  2.97296900   -3.31295200    0.88285300

76
TS5c'
 Pd                -2.20580200   -0.15805900   -0.66427500
 O                 -4.68822800   -1.72380700   -1.19116800
 O                 -2.70025400   -2.10168600   -0.18880500
 O                  0.62125800   -1.49950700   -2.12527500
 O                 -1.48161400   -0.82531800   -2.65564600
 N                  0.75491600    0.75984000    1.34068500
 N                 -1.86155700    1.85283100   -0.98257800
 C                  0.36215300    0.40196500    2.57299900
 H                  0.07291900   -0.63264600    2.69759300
 C                  0.33288200    1.31018300    3.62349900
 H                  0.00774500    0.98532900    4.60486300
 C                  0.71118500    2.63089800    3.37535900
 H                  0.69248800    3.36804000    4.17213000
 C                  1.10312800    3.00118300    2.09310400
 H                  1.38585900    4.02464800    1.87676800
 C                  1.11898400    2.04532700    1.07346900
 C                  1.49530800    2.27592000   -0.31988400
 C                  2.00156300    3.48839700   -0.81115700
 H                  2.12208100    4.33958500   -0.14779000
 C                  2.35917400    3.60239500   -2.15373900
 H                  2.75253100    4.54217200   -2.52969100
 C                  2.21513900    2.50698600   -3.00998400
 H                  2.49948600    2.59371800   -4.05554300
 C                  1.70523800    1.29354800   -2.53176000
 H                  1.60308500    0.44835600   -3.20273700
 C                  1.33821800    1.17812700   -1.19411000
 C                 -1.46107900    2.37215000   -2.15118700
 H                 -1.29676500    1.65996800   -2.95013600
 C                 -1.25458600    3.73686300   -2.31243600
 H                 -0.92556900    4.12447600   -3.26950500
 C                 -1.45896600    4.57361100   -1.21321800
 H                 -1.29131700    5.64297900   -1.29789700
 C                 -1.88138100    4.02947500   -0.00384000
 H                 -2.04863400    4.66559800    0.85735200
 C                 -2.09516000    2.65117200    0.09524000
 C                 -2.56219700    1.92187300    1.27761200
 C                 -2.83551100    2.51910600    2.51684500
 H                 -2.71715600    3.59077900    2.64974200
 C                 -3.25274200    1.73434700    3.59156600
 H                 -3.46197700    2.19934200    4.55075500
 C                 -3.39206900    0.35145000    3.43379400
 H                 -3.71017000   -0.25965100    4.27518100
 C                 -3.12223000   -0.25288400    2.20002700
 H                 -3.21728600   -1.32745400    2.08126200
 C                 -2.71360400    0.52224200    1.11411600
 C                 -4.21742300   -3.90606800   -0.28187600
 H                 -3.42445500   -4.57137400   -0.64049900
 H                 -5.16966700   -4.19127700   -0.73606200
 H                 -4.28402700   -4.03719800    0.80493500
 C                 -0.29026500   -2.18823600   -4.19744800
 H                 -0.78233000   -3.16196900   -4.08075700
 H                  0.75380800   -2.35667100   -4.47039700
 H                 -0.80754200   -1.64461800   -4.99278000
 C                 -3.87954300   -2.45340600   -0.60517800
 C                 -0.40672100   -1.43123500   -2.88893600
 Pd                 0.70043300   -0.49242500   -0.31177300
 C                  3.15073600   -1.66012300   -0.12280200
 I                  0.84331600   -3.02611900    1.05669800
 H                  2.93471500   -1.20593900   -1.08211600
 H                  3.35715700   -2.72075500   -0.17372300
 C                  3.78147100   -0.86238800    0.94693600
 H                  3.89847800   -1.46430200    1.85197700
 H                  3.18719300    0.01995900    1.18738000
 C                  5.20422500   -0.33671100    0.49611400
 C                  6.11108900   -1.50831500    0.09094800
 C                  5.06328400    0.65967200   -0.66493900
 C                  5.79537900    0.38315500    1.71769600
 H                  6.17698400   -2.25372900    0.89261500
 H                  5.74346600   -2.01105400   -0.81169700
 H                  7.12480800   -1.14690300   -0.11900100
 H                  4.39795300    1.48743400   -0.39631100
 H                  6.04427900    1.08069000   -0.91581500
 H                  4.66598600    0.18539900   -1.56834300
 H                  6.78346600    0.79080700    1.47083500
 H                  5.15405000    1.21448800    2.03450000
 H                  5.91268400   -0.30184900    2.56555900

48
TS5b
 I                 -3.51327700   -0.36447000   -1.04262100
 C                  0.15578800   -2.09597800   -0.43376100
 H                 -0.03440800   -1.97938700   -1.51093600
 H                  1.23864400   -1.93462000   -0.33532700
 C                 -0.17034800   -3.54511800    0.01236000
 C                  0.69191500   -4.47855100   -0.85469800
 C                  0.17705300   -3.76572700    1.49191800
 C                 -1.65511200   -3.86269500   -0.22108500
 H                  0.46668300   -4.34883800   -1.92047600
 H                  1.76079100   -4.27846700   -0.70760300
 H                  0.50427900   -5.52728200   -0.59569100
 H                 -0.41155400   -3.11767100    2.14988000
 H                 -0.03385700   -4.80400100    1.77485700
 H                  1.23862300   -3.57333300    1.68507400
 H                 -1.86198000   -4.90992200    0.03079100
 H                 -2.30483300   -3.23324300    0.39609800
 H                 -1.93506400   -3.70289300   -1.26871100
 Pd                 1.89033900    0.85980100   -0.18195200
 N                  0.48132500    2.36589700   -0.20536600
 C                  0.85850600    0.37052100    1.43386500
 O                  3.49950200    0.74436100   -1.88022200
 C                  0.37755700    3.26708200   -1.19170600
 C                 -0.37813700    2.39175200    0.85390600
 C                 -0.12413600    1.33218700    1.83102900
 C                  1.22901300   -0.65131600    2.32372500
 C                  3.86922100   -0.31913600   -1.31324400
 H                  1.09490200    3.18069100   -2.00042900
 C                 -0.60366300    4.25358000   -1.17717600
 C                 -1.38266600    3.35775400    0.91857500
 C                 -0.75244200    1.20604500    3.06727500
 C                  0.59743400   -0.75837400    3.56589500
 H                  1.98842900   -1.36696500    2.02821400
 O                  3.27414400   -0.70457500   -0.23071600
 C                  4.98895300   -1.16749100   -1.84708500
 H                 -0.66368900    4.96292100   -1.99474500
 C                 -1.49528000    4.29552500   -0.10510300
 H                 -2.06941200    3.36784500    1.75682500
 H                 -1.50788000    1.91977600    3.37992900
 C                 -0.39274700    0.15827700    3.92587300
 H                  0.87048400   -1.56136400    4.24344600
 H                  4.64086500   -2.19784700   -1.97765600
 H                  5.81118600   -1.18582500   -1.12243500
 H                  5.35099900   -0.77428900   -2.79913300
 H                 -2.27557200    5.04890700   -0.06751800
 H                 -0.88969500    0.06606300    4.88674300
 C                 -0.55223700   -0.97824200    0.24018200
 H                 -0.76386100   -0.08731200   -0.32728200
 H                 -1.15647200   -1.13703100    1.12538200

110
TS4a
 C                 -0.09009600    5.22813600   -1.96279800
 C                 -0.91851400    5.03471900   -3.07372700
 C                  0.40302200    4.12190000   -1.23970800
 C                 -1.24467400    3.72994000   -3.46536600
 C                  0.07521000    2.81818500   -1.64230300
 C                 -0.75345300    2.62947900   -2.76244000
 H                 -1.88853700    3.58397000   -4.33032400
 H                 -1.01820900    1.62653000   -3.08863300
 C                  1.85030200    2.91840200    0.43334400
 C                  1.92424000    3.00955100    1.98012100
 C                  1.27306400    4.28746800   -0.03020500
 C                  0.69124800    3.86789000    2.33868600
 C                  3.21516800    3.78347900    2.33663600
 C                  0.54294000    4.90035500    1.20871000
 H                  2.10908500    4.95467300   -0.28348300
 H                  0.79192600    4.33239400    3.32716200
 H                 -0.19211900    3.22299200    2.37945900
 H                  3.25493700    3.99471900    3.41273900
 H                  4.10964600    3.20748100    2.07126100
 H                 -0.50908200    5.10741800    0.98905500
 H                 -1.30783800    5.87817700   -3.63215600
 H                  2.85655000    2.77099500    0.01586600
 H                  3.27225500    4.73965900    1.80537500
 H                  1.00274100    5.85511600    1.48199300
 C                  1.89563700    1.69850300    2.79269900
 H                  0.86984200    1.31748900    2.81022200
 H                  2.13735000    1.94407100    3.83505600
 C                  2.84974600    0.58957900    2.32464500
 H                  2.99562500   -0.16618900    3.10367600
 H                  3.83622600    0.99504700    2.07766300
 Pd                 0.95904400    1.32966400   -0.55534300
 C                 -1.34012600    1.30402100    0.72742100
 I                 -2.86714800    1.34270100    3.02288400
 H                 -0.61829700    0.81550300    1.35940200
 H                 -1.36106400    2.38170500    0.71554700
 C                 -2.20417100    0.52285500   -0.20518700
 H                 -3.22636000    0.91530100   -0.18036800
 H                 -1.84763700    0.69569300   -1.22528000
 P                  2.20349800   -0.21751800    0.79569700
 C                  1.23430200   -1.66864800    1.33902600
 C                  1.10422400   -2.75781900    0.49379900
 C                  0.45790000   -1.61837700    2.53232400
 C                  0.19777800   -3.80953800    0.78190000
 H                  1.68797000   -2.81908100   -0.41953800
 C                 -0.43127100   -2.62379200    2.83477800
 H                  0.55301500   -0.77665600    3.20859700
 C                  0.04201500   -4.92452100   -0.08679600
 C                 -0.59961300   -3.73734000    1.97019200
 H                 -1.02602200   -2.56976400    3.74265200
 C                 -0.87136800   -5.91505600    0.20062100
 H                  0.65411000   -4.97690200   -0.98326700
 C                 -1.53180300   -4.77538600    2.23864600
 C                 -1.66773600   -5.83824900    1.37192700
 H                 -0.98613100   -6.76119500   -0.47065300
 H                 -2.13555200   -4.71501400    3.14028700
 H                 -2.38588400   -6.62512500    1.58343200
 C                  3.65445800   -0.92861700   -0.05456700
 C                  4.41953300   -1.92639600    0.52188100
 C                  4.00490000   -0.42105300   -1.33656900
 C                  5.55318400   -2.45472100   -0.14638600
 H                  4.15533600   -2.33134800    1.49526400
 C                  5.10163100   -0.91319600   -2.00760900
 H                  3.39033400    0.35829100   -1.77937200
 C                  6.35033900   -3.48380800    0.42622400
 C                  5.90335100   -1.93810100   -1.43786700
 H                  5.36625700   -0.52515600   -2.98784800
 C                  7.44439200   -3.97886800   -0.24693900
 H                  6.07788200   -3.87050100    1.40480200
 C                  7.03857300   -2.47165500   -2.10568200
 C                  7.79118800   -3.46777100   -1.52405400
 H                  8.04825000   -4.76486000    0.19746300
 H                  7.30125200   -2.07823900   -3.08420500
 H                  8.65740400   -3.86845200   -2.04292100
 C                 -2.17456900   -0.97716000    0.07105200
 H                 -1.14119600   -1.29031800    0.22877900
 H                 -2.73303300   -1.20196100    0.98514200
 O                 -2.68247300   -1.70108800   -1.04100800
 Si                -4.08691700   -2.62076400   -1.10208500
 C                 -4.70997200   -2.98765800    0.63591700
 H                 -3.97033700   -3.56486500    1.20371700
 H                 -4.93710800   -2.07878300    1.20424700
 H                 -5.62896400   -3.58549600    0.58635200
 C                 -5.39454900   -1.67043400   -2.11489000
 C                 -3.62791200   -4.22336300   -1.97367200
 H                 -3.30596000   -4.05118000   -3.00746500
 H                 -2.80941400   -4.72486300   -1.44439900
 H                 -4.47929400   -4.91463100   -2.00049800
 C                 -4.75756100   -1.15362000   -3.41827000
 H                 -5.50024900   -0.61139500   -4.02236800
 H                 -3.92715200   -0.46730900   -3.21563600
 H                 -4.36967600   -1.97398300   -4.03559600
 C                 -6.56473200   -2.61154100   -2.45889400
 H                 -7.03721500   -3.02443100   -1.55838800
 H                 -7.34260800   -2.06835400   -3.01592600
 H                 -6.24164400   -3.45301400   -3.08334700
 C                 -5.93154400   -0.47643200   -1.30522900
 H                 -6.43181600   -0.80045600   -0.38478300
 H                 -5.13218600    0.21910200   -1.02341900
 H                 -6.66536400    0.09076800   -1.89714400
 O                  0.29241900    6.45883400   -1.49928700
 C                 -0.19159200    7.60992600   -2.18142300
 H                 -1.28728900    7.66321200   -2.15294800
 H                  0.22539500    8.46985500   -1.65301400
 H                  0.14292800    7.62979200   -3.22636500
 N                  0.35083900   -0.35379800   -1.86952900
 C                  0.03125500   -1.32588000   -2.40979100
 C                 -0.37056200   -2.55504500   -3.06991600
 H                  0.48313700   -2.98510600   -3.60267100
 H                 -0.73148000   -3.26192800   -2.31945500
 H                 -1.17568300   -2.34504600   -3.77955800

104
TS4a'
 C                  5.41615600   -0.57518300    2.05173200
 C                  5.13452100   -1.39954600    3.14774700
 C                  4.37107300   -0.10862500    1.22985300
 C                  3.80687200   -1.75591600    3.41664500
 C                  3.04464000   -0.46911300    1.50752300
 C                  2.76517600   -1.30062200    2.60636000
 H                  3.59583200   -2.39894300    4.26852600
 H                  1.74270000   -1.59284700    2.83406200
 C                  3.28158400    1.34689200   -0.51108900
 C                  3.39733000    1.30163900   -2.05227500
 C                  4.61659300    0.75278600    0.02971900
 C                  4.19621400    0.00161200   -2.28001700
 C                  4.24394900    2.52597200   -2.47886600
 C                  5.25616100   -0.02183400   -1.16977300
 H                  5.28522800    1.58055400    0.30154300
 H                  4.62736800   -0.05020600   -3.28663800
 H                  3.51500000   -0.85113500   -2.16850000
 H                  4.49987500    2.45739800   -3.54337900
 H                  3.69396900    3.46058600   -2.32098500
 H                  5.53198700   -1.04163100   -0.88624700
 H                  5.92918800   -1.76535300    3.78772800
 H                  3.10375300    2.36174700   -0.13661300
 H                  5.17789700    2.59627100   -1.91262100
 H                  6.17261000    0.47958200   -1.49634600
 C                  2.10040900    1.28911400   -2.88537500
 H                  1.65943000    0.28721400   -2.83607500
 H                  2.37604700    1.44804600   -3.93554400
 C                  1.04585100    2.33386700   -2.48911700
 H                  0.33459100    2.51046600   -3.30186300
 H                  1.50958100    3.29518100   -2.24831200
 Pd                 1.63218900    0.40446700    0.33366700
 C                  1.07629500   -1.83045600   -0.63090000
 I                  0.81863100   -4.09356200   -2.05242600
 H                  0.82971700   -1.28294700   -1.52848300
 H                  2.10267400   -2.11565800   -0.47406600
 C                  0.06734800   -1.97646300    0.46830900
 H                  0.36503500   -2.77200600    1.15764700
 H                  0.05657800   -1.05295600    1.08568400
 P                  0.13766900    1.76614200   -0.98093900
 C                 -1.42292000    1.04229100   -1.60443300
 C                 -2.59430700    1.17571400   -0.88142900
 C                 -1.41733500    0.23874400   -2.78222400
 C                 -3.79203800    0.53844800   -1.29672600
 H                 -2.62058000    1.78030000    0.02045700
 C                 -2.56120400   -0.40111000   -3.19978100
 H                 -0.50401500    0.11897000   -3.35455500
 C                 -5.00873400    0.68799700   -0.57751300
 C                 -3.77741400   -0.27497500   -2.47580600
 H                 -2.54675600   -1.01457900   -4.09677500
 C                 -6.15733500    0.05787900   -1.00354400
 H                 -5.01456900    1.30914900    0.31377000
 C                 -4.97594600   -0.91788900   -2.88456000
 C                 -6.14015100   -0.75444900   -2.16585000
 H                 -7.08278100    0.17919500   -0.44786400
 H                 -4.95822200   -1.53739800   -3.77741200
 H                 -7.05231800   -1.24919900   -2.48686700
 C                 -0.38794200    3.27652100   -0.10082100
 C                 -1.08083100    4.28746600   -0.74236700
 C                 -0.06169000    3.40750300    1.27737800
 C                 -1.47119900    5.45932900   -0.04612700
 H                 -1.34569100    4.19463700   -1.79255600
 C                 -0.43008500    4.53300300    1.97977300
 H                  0.48509400    2.60465600    1.76623700
 C                 -2.18366000    6.51077400   -0.68595800
 C                 -1.14023600    5.58598400    1.34402400
 H                 -0.18110300    4.63004700    3.03330900
 C                 -2.55153600    7.63617600    0.01626300
 H                 -2.43129800    6.40711800   -1.73917300
 C                 -1.53513100    6.76087800    2.03921500
 C                 -2.22397300    7.76181900    1.39090900
 H                 -3.09540600    8.43493100   -0.47978600
 H                 -1.28306700    6.85395600    3.09234400
 H                 -2.52094700    8.65594800    1.93170000
 C                 -1.38330500   -2.14454500    0.01749900
 H                 -1.60107900   -1.45973000   -0.80382300
 H                 -1.53433900   -3.16505300   -0.34996300
 O                 -2.23844100   -1.84152000    1.11263700
 Si                -3.38124700   -2.94315900    1.67128700
 C                 -2.52015100   -4.56401800    2.09888000
 H                 -2.07154100   -5.02024200    1.20739300
 H                 -1.72069400   -4.41395900    2.83403300
 H                 -3.22932400   -5.29026300    2.51575300
 C                 -4.13205900   -2.11550300    3.20770600
 C                 -4.67181600   -3.25036200    0.33636400
 H                 -5.27640500   -2.35745300    0.14720300
 H                 -4.19091100   -3.53099900   -0.60929900
 H                 -5.34850500   -4.06730800    0.61645000
 C                 -4.68626900   -0.72769400    2.83630900
 H                 -5.12686600   -0.24232500    3.71998900
 H                 -3.89874900   -0.06986500    2.45165700
 H                 -5.46906700   -0.79353300    2.07192300
 C                 -5.27745700   -2.99189800    3.74918800
 H                 -4.92933500   -3.99416500    4.02894000
 H                 -5.71741100   -2.53492900    4.64784500
 H                 -6.08281700   -3.10963000    3.01365200
 C                 -3.05345300   -1.95617300    4.29511400
 H                 -2.65555100   -2.92544800    4.61910500
 H                 -2.21091200   -1.34875300    3.94272100
 H                 -3.47326600   -1.45922100    5.18228300
 O                  6.67536000   -0.17106000    1.69913800
 C                  7.76754600   -0.61308800    2.49788400
 H                  7.85013800   -1.70720000    2.49545300
 H                  8.66350100   -0.18229800    2.04606600
 H                  7.67742600   -0.26031700    3.53299300

104
TS4a''
 C                 -4.05545900   -3.03309300    1.15891300
 C                 -4.36030900   -2.72734300    2.48921200
 C                 -3.02001400   -2.34810500    0.48682400
 C                 -3.62003000   -1.73659700    3.14665300
 C                 -2.26510200   -1.37538400    1.16011500
 C                 -2.58358600   -1.06942500    2.49537600
 H                 -3.85855000   -1.49695200    4.18097100
 H                 -2.01066200   -0.32485900    3.03368200
 C                 -1.42203600   -1.84924900   -1.40083500
 C                 -1.75891000   -1.23165800   -2.78645800
 C                 -2.70995700   -2.61383300   -0.95526300
 C                 -3.27168600   -0.95134100   -2.67625900
 C                 -1.51147300   -2.32870700   -3.84908400
 C                 -3.85040100   -2.15026900   -1.91832700
 H                 -2.55466100   -3.69175500   -1.09971900
 H                 -3.73590100   -0.79924200   -3.65817000
 H                 -3.42232900   -0.03074200   -2.10007300
 H                 -1.85715200   -1.99577500   -4.83604100
 H                 -0.44639700   -2.57400100   -3.92741400
 H                 -4.76129300   -1.89428600   -1.37020100
 H                 -5.15825000   -3.24187300    3.01209200
 H                 -0.57440900   -2.54035700   -1.48391700
 H                 -2.03976200   -3.25569800   -3.60379900
 H                 -4.11095500   -2.95668800   -2.61143600
 C                 -1.02364200    0.05235600   -3.21762300
 H                 -1.39270400    0.89487500   -2.62515500
 H                 -1.31207400    0.26629300   -4.25555600
 C                  0.50478000    0.00276700   -3.14610900
 H                  0.95531800    0.83906900   -3.69095500
 H                  0.88852200   -0.91470800   -3.60104600
 P                  1.12378600    0.02440700   -1.39464600
 C                  1.68917400    1.73654700   -1.10800100
 C                  2.71026600    2.00297400   -0.21320100
 C                  0.96665600    2.82091200   -1.68536900
 C                  3.06216300    3.33531900    0.12510900
 H                  3.26314000    1.19144300    0.25057700
 C                  1.27169200    4.12154600   -1.35765400
 H                  0.15772600    2.62668000   -2.38149200
 C                  4.12274000    3.62753400    1.02614400
 C                  2.32191100    4.41973800   -0.44930600
 H                  0.70914000    4.94109300   -1.79694200
 C                  4.42890000    4.93041700    1.35052400
 H                  4.68334600    2.80274500    1.45647400
 C                  2.66257300    5.75238400   -0.09457700
 C                  3.69148300    6.00260900    0.78656200
 H                  5.23952200    5.14291500    2.04173000
 H                  2.09625300    6.56998100   -0.53295500
 H                  3.94431900    7.02497400    1.05279400
 C                  2.64615300   -0.98416300   -1.52081800
 C                  2.56556500   -2.32824200   -1.20749800
 C                  3.86476200   -0.45757600   -2.03694700
 C                  3.68027500   -3.19099600   -1.36934200
 H                  1.64061900   -2.74618400   -0.82163500
 C                  4.96240800   -1.27003800   -2.20244000
 H                  3.92771500    0.59367300   -2.29704600
 C                  3.61508400   -4.57073800   -1.03497300
 C                  4.90841400   -2.65162700   -1.87225200
 H                  5.89087400   -0.86203200   -2.59367300
 C                  4.71702300   -5.38195600   -1.19295400
 H                  2.67996000   -4.97087500   -0.65144600
 C                  6.02595600   -3.51470400   -2.02449400
 C                  5.93229900   -4.84896100   -1.69253200
 H                  4.65989600   -6.43554500   -0.93484200
 H                  6.95618200   -3.10291200   -2.40722700
 H                  6.79291100   -5.50095800   -1.81230100
 O                 -4.71188100   -3.98417000    0.42327000
 C                 -5.77865900   -4.69151900    1.04444200
 H                 -6.58406500   -4.01362800    1.35428700
 H                 -6.15969400   -5.38348100    0.29040300
 H                 -5.43166100   -5.26086600    1.91609200
 C                 -2.08646800    1.59364300   -0.04035200
 C                 -1.81951900    2.11769500    1.34275800
 H                 -1.33608000    1.71409000   -0.80272300
 C                 -0.35157300    2.05547700    1.75548000
 H                 -2.09273600    3.17707400    1.38895500
 H                  0.27611800    2.51690800    0.99028400
 H                 -0.23539100    2.62932900    2.68040800
 O                  0.09883900    0.70060800    1.95634400
 Si                 1.00141100    0.37880300    3.37855800
 C                  2.46612500    1.55846800    3.40966000
 H                  2.16064200    2.59115700    3.20919800
 H                  2.94768900    1.54273400    4.39487800
 H                  3.21708000    1.28169500    2.66327300
 C                 -0.09856400    0.70897700    4.87025300
 H                  0.48504000    0.60314000    5.79363000
 H                 -0.50401400    1.72788700    4.85617600
 H                 -0.94104900    0.01195300    4.92647400
 C                  1.61104400   -1.42035400    3.34688500
 C                  0.47511700   -2.42714200    3.59789600
 C                  2.26086200   -1.72771400    1.99105800
 C                  2.66459500   -1.56861900    4.46550500
 H                 -0.02043000   -2.25643200    4.56095500
 H                 -0.28850700   -2.37994200    2.81630500
 H                  0.87984700   -3.45009400    3.61144300
 H                  3.06800400   -1.02753300    1.74437700
 H                  2.68845400   -2.74098900    1.98670200
 H                  1.51960700   -1.67721400    1.18854100
 H                  3.02283400   -2.60739500    4.50161100
 H                  3.53648500   -0.92628900    4.29747800
 H                  2.25436700   -1.33015300    5.45497600
 H                 -2.89689300    0.91138000   -0.23092500
 I                 -3.45090900    3.48746600   -1.32207600
 Pd                -0.67144600   -0.63880800    0.11034100
 H                 -2.44731200    1.59691700    2.06903100

110
TS4b
 C                  2.55056400   -4.23586800   -1.29965300
 C                  3.27735800   -3.73439400   -2.38929400
 C                  1.55174500   -3.44927100   -0.69947000
 C                  2.97962500   -2.46259300   -2.90699700
 C                  1.28582400   -2.14838400   -1.18935400
 C                  1.99953900   -1.67705200   -2.31672800
 H                  3.54559200   -2.09527600   -3.75965700
 H                  1.80033100   -0.68211200   -2.70138500
 C                 -0.51432400   -3.03647500    0.70167900
 C                 -0.67878600   -2.98008400    2.24948500
 C                  0.72831200   -3.94839000    0.44898000
 C                  0.76921900   -3.10337000    2.77321200
 C                 -1.48326600   -4.22599700    2.68405800
 C                  1.50225400   -4.04444900    1.80451100
 H                  0.38101700   -4.95960100    0.19675000
 H                  0.79761200   -3.46256800    3.80906400
 H                  1.23493100   -2.11132700    2.77587300
 H                 -1.54060400   -4.29319300    3.77809200
 H                 -2.50676700   -4.19897100    2.29216300
 H                  2.55515000   -3.76926200    1.68838100
 H                  4.06257200   -4.32481700   -2.84728000
 H                 -1.40493400   -3.49577900    0.25410000
 H                 -1.01879500   -5.14783300    2.31614700
 H                  1.48312100   -5.07461100    2.17292900
 C                 -1.33107200   -1.71981500    2.85692400
 H                 -0.62897400   -0.88100800    2.77771800
 H                 -1.47237800   -1.89740200    3.93123700
 C                 -2.68067000   -1.31129500    2.25009500
 H                 -3.22071800   -0.62322000    2.90801400
 H                 -3.32114800   -2.18362100    2.08687900
 Pd                -0.41564300   -1.29060000   -0.40760800
 I                  2.81994800    0.91864600    2.79889100
 C                  3.95619600   -1.32915000    0.21098300
 H                  4.32472700   -1.86869400    1.08980200
 H                  3.96653700   -2.05301500   -0.61602900
 P                 -2.39250600   -0.50638600    0.61539900
 C                 -2.22423400    1.28974400    0.94553500
 C                 -3.22540200    2.20034900    0.67133900
 C                 -0.95545000    1.75791000    1.39794700
 C                 -3.01012800    3.59640000    0.83038900
 H                 -4.19402000    1.86685200    0.31138100
 C                 -0.72174100    3.10021200    1.57204000
 H                 -0.15729300    1.04564500    1.57910700
 C                 -4.02069900    4.54855000    0.52878600
 C                 -1.73323100    4.05906300    1.28748300
 H                  0.25151200    3.44346800    1.91299200
 C                 -3.77922000    5.89768500    0.67127400
 H                 -4.98677700    4.19142200    0.18116300
 C                 -1.51496100    5.45558700    1.42239200
 C                 -2.51531600    6.35488800    1.12134900
 H                 -4.55795300    6.61812600    0.43766700
 H                 -0.54355200    5.80147600    1.76610500
 H                 -2.33820200    7.42143700    1.22756600
 C                 -3.95400600   -0.63992600   -0.31839600
 C                 -5.17308800   -0.83600400    0.30328800
 C                 -3.90139300   -0.50517300   -1.73652300
 C                 -6.37616200   -0.90544700   -0.44869000
 H                 -5.23801500   -0.93216300    1.38311700
 C                 -5.05126400   -0.55871600   -2.48824600
 H                 -2.94069000   -0.36020100   -2.22039500
 C                 -7.63801500   -1.10774500    0.17301000
 C                 -6.31701000   -0.75972200   -1.87297600
 H                 -5.00576800   -0.45350400   -3.56916100
 C                 -8.78989300   -1.16270100   -0.58034000
 H                 -7.67563000   -1.21745600    1.25372600
 C                 -7.52240100   -0.82276600   -2.62129000
 C                 -8.73117300   -1.01941000   -1.98959900
 H                 -9.75029600   -1.31705200   -0.09683400
 H                 -7.47298600   -0.71261200   -3.70147400
 H                 -9.64771100   -1.06503000   -2.57091100
 N                 -0.41636500    0.53117700   -1.65408800
 C                 -0.74455400    1.58193900   -2.01386900
 C                 -1.20045400    2.89861000   -2.42076900
 H                 -2.27341000    2.85798400   -2.63367500
 H                 -1.02096200    3.60791200   -1.60778900
 H                 -0.66244300    3.22577900   -3.31482100
 C                  4.91267300   -0.18275700   -0.14453800
 H                  5.15054900    0.37792600    0.76573800
 H                  5.84531400   -0.60852300   -0.53860300
 O                  4.30542300    0.66367800   -1.10755400
 Si                 4.80399600    2.23942700   -1.43082800
 C                  6.07574700    2.19810400   -2.81972200
 H                  6.93979700    1.58623900   -2.52962200
 H                  5.65866200    1.77011900   -3.73914600
 H                  6.44801300    3.20308200   -3.05424100
 C                  3.23724000    3.18079700   -1.95835000
 C                  5.57626400    3.01010700    0.10352300
 H                  4.90634200    2.96084000    0.96916700
 H                  6.51433700    2.51128400    0.37638200
 H                  5.81020400    4.06582800   -0.08273400
 C                  2.22927500    3.22072700   -0.79404400
 H                  1.33553100    3.79243500   -1.08206700
 H                  1.90225700    2.21752800   -0.50387900
 H                  2.65328000    3.70193900    0.09513200
 C                  3.61871200    4.62261800   -2.34538000
 H                  4.32563800    4.64848300   -3.18379100
 H                  2.72362300    5.18310600   -2.65320900
 H                  4.07195600    5.16563300   -1.50689700
 C                  2.59089400    2.48776700   -3.17138400
 H                  3.27183300    2.45191900   -4.03073700
 H                  2.29311900    1.46084000   -2.93580500
 H                  1.69025300    3.03265200   -3.48989300
 O                  2.75041800   -5.47211400   -0.75401200
 C                  3.75934800   -6.30277300   -1.32123500
 H                  4.75073000   -5.84011500   -1.24021100
 H                  3.74416300   -7.22827700   -0.74237700
 H                  3.54927600   -6.52886900   -2.37399900
 C                  2.55948900   -0.88454700    0.43256000
 H                  2.19510600    0.00988200   -0.04649200
 H                  1.92454700   -1.36198900    1.15328200

104
TS4c
 C                 -4.04369500   -4.09585600   -0.64365300
 C                 -3.48616000   -4.82979200   -1.69454200
 C                 -3.41436500   -2.92228600   -0.17568600
 C                 -2.29501300   -4.37885000   -2.27613400
 C                 -2.22880400   -2.45923900   -0.77241100
 C                 -1.67644900   -3.21115200   -1.82943300
 H                 -1.85481800   -4.95137400   -3.09037200
 H                 -0.75918300   -2.88717400   -2.31001200
 C                 -3.20867600   -0.81296700    1.19036200
 C                 -3.03717800   -0.66316600    2.72463600
 C                 -3.95685100   -2.16792000    0.99780300
 C                 -2.80046900   -2.11997800    3.16882400
 C                 -4.37270100   -0.14684700    3.31037500
 C                 -3.78991600   -2.95105700    2.34353800
 H                 -5.02818800   -1.97621100    0.84764000
 H                 -2.91950100   -2.25523200    4.25084800
 H                 -1.76979500   -2.39950000    2.91215100
 H                 -4.35158500   -0.17337000    4.40756200
 H                 -4.56607400    0.88692500    3.00178200
 H                 -3.43332800   -3.97134200    2.17445000
 H                 -3.95830300   -5.73526100   -2.05816500
 H                 -3.80118700    0.01746600    0.78511900
 H                 -5.22412100   -0.74862800    2.97715500
 H                 -4.75236300   -3.03161400    2.85900700
 C                 -1.89915200    0.24141200    3.22825500
 H                 -0.94615300   -0.27948700    3.07358000
 H                 -2.00916400    0.36258100    4.31389300
 C                 -1.84123800    1.62954600    2.57358900
 H                 -1.28792600    2.34657400    3.18803200
 H                 -2.84476500    2.03895400    2.42442100
 P                 -1.04378200    1.49019900    0.91139500
 C                  0.70614500    1.93889300    1.22783100
 C                  1.45327700    2.59219100    0.26401800
 C                  1.33964100    1.54082500    2.44139100
 C                  2.82685200    2.88607800    0.46720600
 H                  0.99567200    2.90333400   -0.66936600
 C                  2.66752600    1.82012000    2.66877700
 H                  0.77331900    1.02025900    3.20516200
 C                  3.60468000    3.55389300   -0.51789100
 C                  3.44865700    2.50266000    1.69908700
 H                  3.13574500    1.52142200    3.60300900
 C                  4.93290100    3.83841000   -0.28909900
 H                  3.12959200    3.83646400   -1.45376700
 C                  4.81842900    2.81485300    1.90738300
 C                  5.54427900    3.47012200    0.93638300
 H                  5.51897100    4.34874700   -1.04808700
 H                  5.28306200    2.52688700    2.84673500
 H                  6.59159300    3.70456200    1.10434900
 C                 -1.69652500    2.89269800   -0.06205500
 C                 -1.51306900    4.20344600    0.34017000
 C                 -2.44235800    2.61489800   -1.24090200
 C                 -2.05706800    5.27975300   -0.40590500
 H                 -0.93777000    4.43131000    1.23374400
 C                 -2.98389800    3.63929500   -1.98441800
 H                 -2.57239400    1.58068200   -1.54665900
 C                 -1.87712500    6.63409600   -0.01101600
 C                 -2.80868800    4.99361000   -1.59356300
 H                 -3.55110100    3.42335900   -2.88618400
 C                 -2.41626200    7.65872300   -0.75584400
 H                 -1.30582700    6.84299400    0.88980000
 C                 -3.35089700    6.07475900   -2.33967900
 C                 -3.15963800    7.37594800   -1.93058700
 H                 -2.27428900    8.69053500   -0.44729800
 H                 -3.91926000    5.85455100   -3.23962600
 H                 -3.57874400    8.19498300   -2.50823200
 O                 -5.20118200   -4.44577500    0.00269900
 C                 -5.86986400   -5.62798200   -0.41893600
 H                 -5.23763400   -6.51599700   -0.29127600
 H                 -6.75160500   -5.71867600    0.21921800
 H                 -6.18737400   -5.56041600   -1.46730400
 Pd                -1.52379200   -0.66225300   -0.04986900
 C                  1.03156500   -1.50226000    0.52176200
 I                  0.48519100   -0.22793400   -2.01888800
 C                  1.19620000   -2.93980700    0.26137200
 H                  0.36624700   -1.20783400    1.32530300
 H                  1.87209300   -0.84551700    0.34644400
 H                  1.71611300   -3.26382000    1.18922000
 H                  0.24145000   -3.47120900    0.24418600
 C                  2.07029300   -3.32069400   -0.93174400
 H                  2.31084000   -4.38909800   -0.86998800
 H                  1.50433900   -3.15568600   -1.85416200
 O                  3.23045100   -2.51343800   -0.98467700
 Si                 4.76713600   -2.91184400   -0.42582800
 C                  5.80110500   -3.48583300   -1.89028900
 H                  5.31195700   -4.32715000   -2.39808600
 H                  5.93744000   -2.68524300   -2.62754400
 H                  6.79507300   -3.82337800   -1.57169600
 C                  4.66149900   -4.29168600    0.85199200
 H                  5.64693600   -4.46553800    1.30302500
 H                  3.96315900   -4.05119100    1.66184100
 H                  4.33896400   -5.23709500    0.39878800
 C                  5.46688200   -1.31086100    0.32590400
 C                  5.15765000   -0.12034700   -0.60192100
 C                  4.83765300   -1.05795100    1.70870500
 C                  6.99328100   -1.44397400    0.48884200
 H                  5.57483300   -0.26896300   -1.60624500
 H                  4.07925500    0.03696700   -0.70966200
 H                  5.59296300    0.80307400   -0.19781000
 H                  5.07416000   -1.86288100    2.41501800
 H                  5.21996400   -0.12057200    2.13551000
 H                  3.74635500   -0.97000700    1.65416100
 H                  7.40539800   -0.54133000    0.96351700
 H                  7.26704400   -2.29902500    1.12065700
 H                  7.49713800   -1.56645700   -0.47722100

34
PPh3
 P                  0.00080100    0.00070700   -1.25051300
 C                  1.57721200    0.50554000   -0.43538200
 C                  2.28981400    1.56649700   -1.01830300
 C                  2.09465500   -0.10618900    0.71582600
 C                  3.48410100    2.01672100   -0.45449400
 H                  1.90599900    2.04298900   -1.91741100
 C                  3.29595900    0.33744900    1.27364200
 H                  1.55847200   -0.92706900    1.18080800
 C                  3.99172800    1.40016700    0.69247100
 H                  4.02181600    2.84127100   -0.91455500
 H                  3.68620900   -0.14603800    2.16523600
 H                  4.92588200    1.74354100    1.12815300
 C                 -0.35104000   -1.61758100   -0.43677700
 C                 -1.14492900   -1.76086300    0.71060900
 C                  0.21602400   -2.76449200   -1.01669100
 C                 -1.36159600   -3.02324300    1.26800500
 H                 -1.59159700   -0.88661500    1.17297700
 C                  0.00863600   -4.02393600   -0.45318000
 H                  0.82489700   -2.66985400   -1.91284300
 C                 -0.78397100   -4.15627800    0.69030300
 H                 -1.97954500   -3.12001400    2.15670300
 H                  0.45785300   -4.90123800   -0.91060000
 H                 -0.95344000   -5.13709100    1.12580900
 C                 -1.22534100    1.11331600   -0.43640300
 C                 -2.49857300    1.20396100   -1.02275600
 C                 -0.95669200    1.86247200    0.71853200
 C                 -3.48644500    2.01159200   -0.45817700
 H                 -2.71734100    0.63719100   -1.92479200
 C                 -1.94220300    2.67974000    1.27695600
 H                  0.02110200    1.80540900    1.18575700
 C                 -3.20892700    2.75409700    0.69284000
 H                 -4.46820200    2.06770400   -0.92042500
 H                 -1.72033100    3.25549000    2.17154000
 H                 -3.97427100    3.38990300    1.12921100

6
MeCN
 N                 -1.43833300   -0.00037900   -0.00001900
 C                 -0.27744200    0.00084900    0.00004100
 C                  1.17936800   -0.00021000   -0.00002800
 H                  1.55273400    0.82579700   -0.61355300
 H                  1.55231500    0.11797000    1.02218700
 H                  1.55171900   -0.94494400   -0.40857600

56
6
 Pd                 0.64099900   -0.96199000    1.29147500
 Pd                -0.64092300   -0.96197300   -1.29145900
 O                 -1.09629800   -2.29316400    1.58125100
 O                 -1.75990800   -2.56360700   -0.57245300
 O                  1.76009600   -2.56355200    0.57247500
 O                  1.09649500   -2.29299300   -1.58121300
 N                 -0.32577800    0.74509800    1.88928500
 N                  0.32573500    0.74517200   -1.88926600
 C                 -1.61738300    0.78013900    2.24793300
 H                 -2.10971600   -0.18134100    2.32711600
 C                 -2.27720000    1.98056500    2.48039200
 H                 -3.32310200    1.97516600    2.76421600
 C                 -1.56714600    3.17190000    2.31930000
 H                 -2.05543200    4.12826500    2.47926900
 C                 -0.22761700    3.12926600    1.94350600
 H                  0.33447500    4.04545400    1.80469300
 C                  0.39087900    1.89378300    1.73222500
 C                  1.77896400    1.66828100    1.32216000
 C                  2.72523800    2.68685100    1.13846400
 H                  2.45385700    3.72618800    1.29970500
 C                  4.02457900    2.36743400    0.74557400
 H                  4.75597400    3.15804800    0.60463500
 C                  4.38256100    1.03184600    0.53685300
 H                  5.39723300    0.78404700    0.23468800
 C                  3.44120400    0.00961300    0.70907300
 H                  3.72426400   -1.02337500    0.53388800
 C                  2.13591700    0.31540800    1.09668000
 C                  1.61733700    0.78027400   -2.24791000
 H                  2.10970500   -0.18118700   -2.32709800
 C                  2.27710300    1.98073300   -2.48034100
 H                  3.32300600    1.97538600   -2.76415800
 C                  1.56699600    3.17203100   -2.31922800
 H                  2.05524200    4.12842200   -2.47916300
 C                  0.22746500    3.12933100   -1.94344600
 H                 -0.33465900    4.04549700   -1.80462000
 C                 -0.39097900    1.89382000   -1.73218800
 C                 -1.77905700    1.66823400   -1.32214200
 C                 -2.72540000    2.68673900   -1.13843000
 H                 -2.45408900    3.72610100   -1.29961900
 C                 -4.02473700    2.36722300   -0.74560200
 H                 -4.75618300    3.15778800   -0.60465600
 C                 -4.38264400    1.03160400   -0.53695100
 H                 -5.39731200    0.78373100   -0.23483500
 C                 -3.44121500    0.00943800   -0.70917000
 H                 -3.72421200   -1.02357500   -0.53403700
 C                 -2.13593400    0.31533000   -1.09671900
 C                 -2.77353300   -3.90571000    1.09626500
 H                 -3.67233800   -3.41033600    1.48522400
 H                 -2.35520500   -4.51953700    1.89854600
 H                 -3.06309400   -4.53400200    0.25113700
 C                  2.77357400   -3.90567400   -1.09639000
 H                  2.35394700   -4.52108700   -1.89679700
 H                  3.06521500   -4.53241700   -0.25083800
 H                  3.67122100   -3.41041300   -1.48814300
 C                 -1.78137400   -2.83927700    0.67373900
 C                  1.78155900   -2.83916600   -0.67372400

76
S9
 Pd                -0.70313500   -0.30858300   -0.61669500
 Pd                 1.90712300    1.11371400   -0.43103700
 O                  2.95748200    3.95611600   -0.85335600
 O                  1.13013100    2.96897100    0.02920600
 O                 -0.82178400    0.46912300   -2.53745200
 O                  1.28299000    1.32625200   -2.55378100
 N                 -0.47538500   -1.29153700    1.18936800
 N                  2.68274800   -0.78582700   -0.65980100
 C                 -0.50868300   -0.69416100    2.39049900
 H                 -0.75428600    0.35933100    2.39084800
 C                 -0.23838400   -1.38785300    3.56339800
 H                 -0.27217200   -0.86916200    4.51425000
 C                  0.08728500   -2.74246000    3.47676800
 H                  0.31224800   -3.31346300    4.37226200
 C                  0.13094500   -3.35707600    2.22929200
 H                  0.39175100   -4.40513000    2.14035100
 C                 -0.15562700   -2.61202100    1.08177100
 C                 -0.13916000   -3.10366200   -0.29604900
 C                  0.11718200   -4.43310900   -0.66308300
 H                  0.32449700   -5.18163200    0.09605000
 C                  0.10185500   -4.80089800   -2.00777900
 H                  0.29976100   -5.83153800   -2.28740500
 C                 -0.17212500   -3.84548100   -2.99152700
 H                 -0.18827800   -4.13489300   -4.03930000
 C                 -0.42096800   -2.51374300   -2.63821200
 H                 -0.62272300   -1.77301000   -3.40430100
 C                 -0.39736300   -2.13872100   -1.29640600
 C                  2.74990500   -1.43975400   -1.82768700
 H                  2.40816500   -0.88880500   -2.69515400
 C                  3.21098000   -2.74823000   -1.90991300
 H                  3.24548200   -3.24965200   -2.87003800
 C                  3.59461400   -3.39175600   -0.73216700
 H                  3.94087700   -4.42040500   -0.75526200
 C                  3.52878300   -2.70667200    0.47784500
 H                  3.81848800   -3.19365900    1.40162500
 C                  3.07666500   -1.38407400    0.49903300
 C                  2.95009100   -0.52419700    1.67897700
 C                  3.29226300   -0.91804600    2.98086700
 H                  3.69890100   -1.90801100    3.16745200
 C                  3.10507800   -0.03834800    4.04669000
 H                  3.37043700   -0.34569200    5.05425700
 C                  2.57007800    1.23341600    3.81595300
 H                  2.41804400    1.91536700    4.64930700
 C                  2.22652800    1.63461400    2.51933500
 H                  1.79533100    2.61490400    2.34350500
 C                  2.41859000    0.76854700    1.44148500
 C                  1.11448000    5.32353100   -0.11287700
 H                  0.24444000    5.39321900   -0.77698600
 H                  1.78288900    6.16524100   -0.31030600
 H                  0.74246400    5.37963600    0.91587400
 C                 -0.03228600    1.46878400   -4.52966400
 H                  0.53318600    2.37496500   -4.76088200
 H                 -1.09129700    1.61534200   -4.75486200
 H                  0.34527200    0.65945900   -5.16791400
 C                  1.83206500    3.99829000   -0.34911300
 C                  0.16960700    1.07210700   -3.07894300
 I                 -1.82487400    2.27718100    0.32236200
 C                 -3.84003200    1.37902000    0.20644700
 C                 -3.89380500    0.07268500    0.97882000
 H                 -3.98977200    1.25828100   -0.86508700
 H                 -4.50753600    2.14863900    0.59170000
 H                 -3.00165500   -0.51825100    0.74791800
 H                 -3.86746200    0.29100400    2.05383700
 C                 -5.12656000   -0.81376600    0.66441200
 C                 -6.43697600   -0.05033300    0.91327500
 C                 -5.07092300   -1.30356200   -0.79363900
 C                 -5.05559100   -2.03282100    1.60013900
 H                 -6.48084500    0.33387600    1.94030300
 H                 -6.54450800    0.80015100    0.22978200
 H                 -7.30235000   -0.70761200    0.76281500
 H                 -4.12298000   -1.81849800   -0.99685100
 H                 -5.88815300   -2.00716200   -0.99434700
 H                 -5.16523000   -0.47844000   -1.50865200
 H                 -5.88867400   -2.72072300    1.40995700
 H                 -4.11947700   -2.58660700    1.45127300
 H                 -5.10307400   -1.72733900    2.65281500

48
S10
 N                 -0.49552400    1.53808300   -0.61054100
 C                  0.69723500    1.77760400   -1.17712400
 H                  1.31943700    0.91216700   -1.36028000
 C                  1.11291800    3.06034700   -1.51533900
 H                  2.08508000    3.20771400   -1.97204000
 C                  0.25438400    4.12874400   -1.25281200
 H                  0.54702500    5.14547300   -1.49604600
 C                 -0.99072000    3.87901100   -0.68370600
 H                 -1.67697400    4.69374500   -0.48493500
 C                 -1.36102400    2.56679300   -0.37456600
 C                 -2.64764900    2.14378900    0.18263800
 C                 -3.70334700    3.01549700    0.49096300
 H                 -3.59647800    4.08504800    0.33467600
 C                 -4.89909400    2.50960600    0.99880100
 H                 -5.71431600    3.18725400    1.23543000
 C                 -5.04722500    1.13382000    1.20150300
 H                 -5.98085300    0.74200000    1.59762800
 C                 -4.00033400    0.25439800    0.89886300
 H                 -4.10781400   -0.81298600    1.06054700
 C                 -2.80330300    0.75333400    0.38936500
 O                 -2.15278600   -2.04629300    0.61083100
 C                 -2.17680200   -3.01687400   -0.25475800
 O                 -1.68165300   -2.97646500   -1.38837600
 C                 -2.89766000   -4.25956000    0.25142000
 H                 -3.95912200   -4.03316600    0.40802700
 H                 -2.80665200   -5.07541400   -0.46952500
 H                 -2.48598300   -4.57331600    1.21691800
 Pd                -1.21123400   -0.33358500   -0.04951500
 I                  1.27789100   -1.90288400   -0.35738200
 C                  2.63184400   -0.58329700    0.79810100
 C                  3.82498700   -0.14374400   -0.02761500
 H                  2.89288200   -1.18606400    1.66591000
 H                  1.97283700    0.23190300    1.09066400
 H                  4.39103000   -1.02674700   -0.34753600
 H                  3.47503600    0.36006600   -0.93606800
 C                  4.78720500    0.81803400    0.72469300
 C                  4.05188700    2.09518700    1.16645500
 C                  5.40503000    0.12360500    1.94987200
 C                  5.90813300    1.19901100   -0.25759800
 H                  3.55680100    2.58197000    0.31732600
 H                  3.28998700    1.88740000    1.92632800
 H                  4.75999300    2.81256000    1.59888100
 H                  5.91477900   -0.80442000    1.66215900
 H                  6.14343000    0.77810500    2.42896000
 H                  4.64820700   -0.12525600    2.70236000
 H                  6.62910500    1.87370200    0.22015400
 H                  6.45323800    0.31086900   -0.60057000
 H                  5.50326200    1.70881400   -1.14082900

48
S11
 C                  0.76339700    1.88455700   -1.03240900
 H                  1.50713800    1.12807800   -1.25277500
 C                  1.07133200    3.22459600   -1.29964100
 H                  2.04575900    3.47807000   -1.70958200
 C                  0.13684400    4.23076900   -1.04542300
 H                  0.37897600    5.27010400   -1.24764500
 C                 -1.11895800    3.89323200   -0.54423800
 H                 -1.85157200    4.67504800   -0.36681400
 C                 -1.43537800    2.55202300   -0.28160300
 C                 -2.75294900    2.11397700    0.18491700
 C                 -3.85531000    2.92695400    0.46649100
 H                 -3.77616700    4.00250300    0.36003600
 C                 -5.05032800    2.34625800    0.88215100
 H                 -5.90912500    2.97304300    1.10221700
 C                 -5.13513400    0.95890400    1.01360400
 H                 -6.04929400    0.47212700    1.33472700
 C                 -4.01036000    0.19516500    0.72389500
 H                 -3.98439800   -0.88571200    0.80750300
 O                 -2.17266600   -2.12858500    0.49618900
 C                 -2.05190600   -3.14546300   -0.29320400
 O                 -1.28293000   -3.21817500   -1.26656600
 C                 -2.96514000   -4.31660600    0.05760800
 H                 -4.01338800   -4.01515300   -0.05733300
 H                 -2.76470300   -5.17372500   -0.58986400
 H                 -2.82459400   -4.60659600    1.10498600
 Pd                -1.14990400   -0.31401500   -0.04291800
 I                  1.18125700   -1.73272600   -0.26145900
 C                  2.65915200   -0.45541800    0.77525200
 C                  3.90132900   -0.25195100   -0.07086100
 H                  2.84400700   -0.99056500    1.70507600
 H                  2.10090900    0.45751000    0.97131800
 H                  4.37032200   -1.22491800   -0.26286500
 H                  3.61671300    0.16480700   -1.04426000
 C                  4.95472300    0.69001300    0.57541400
 C                  4.38517900    2.10944800    0.73950800
 C                  5.40894700    0.14994300    1.94186100
 C                  6.16399100    0.74229400   -0.37401800
 H                  4.05059000    2.51339300   -0.22365100
 H                  3.53338300    2.13317900    1.42845700
 H                  5.15161700    2.78491600    1.13889600
 H                  5.77344100   -0.88168800    1.85797200
 H                  6.22502700    0.76306000    2.34332600
 H                  4.59533900    0.16278000    2.67598000
 H                  6.93961300    1.40910300    0.02235900
 H                  6.60831400   -0.25228400   -0.50429200
 H                  5.87303700    1.11465900   -1.36422200
 C                 -0.47902200    1.52342300   -0.50150800
 N                 -2.86423700    0.76411200    0.32260400

20
t-BuCH2CH2I
 C                  0.07593000   -0.66821500    0.00008500
 C                  1.05438900    0.49025100   -0.00010100
 H                  0.12186500   -1.28751200   -0.89330200
 H                  0.12189800   -1.28726400    0.89364100
 H                  0.87451600    1.11554700   -0.88243200
 H                  0.87452200    1.11585100    0.88201400
 C                  2.54699800    0.05393800   -0.00003500
 C                  2.87762600   -0.76627400    1.25848600
 C                  2.87751400   -0.76700600   -1.25810800
 C                  3.39498400    1.33780300   -0.00044400
 H                  2.61551100   -0.21409600    2.16975300
 H                  2.34119800   -1.72183700    1.27614400
 H                  3.95067500   -0.99019900    1.29823700
 H                  2.61532300   -0.21535700   -2.16967200
 H                  3.95055900   -0.99095800   -1.29782100
 H                  2.34107700   -1.72257600   -1.27516200
 H                  4.46480500    1.09524300   -0.00039800
 H                  3.18765600    1.94877400   -0.88778400
 H                  3.18770100    1.94930900    0.88653900
 I                 -2.03041400    0.05890800    0.00001800
 
