47
Coordinates of A_Me
 C                  1.63827900    0.04182100   -1.43538300
 C                  2.53769700    0.98420400   -0.94773000
 C                  2.12261700    2.10531500   -0.18793100
 H                  3.59032700    0.87349200   -1.18961400
 C                 -1.44185900   -2.22401000    0.28207000
 C                  0.72123800   -1.69358300    1.36892300
 C                 -0.18250600   -2.59360900    0.82180600
 H                  0.10628600   -3.63994100    0.78460000
 Cu                -0.49466500    0.65072400    0.39893900
 O                 -1.93318700   -1.08864300    0.20576800
 O                  0.64502800   -0.43079100    1.51139200
 O                  0.97019800    2.38724500    0.18657400
 O                  0.38595000   -0.03077200   -1.25060700
 C                  2.17427900   -1.10784700   -2.30647900
 C                  3.19760200    3.13764400    0.22170000
 C                 -2.34881500   -3.35953200   -0.24795600
 C                  2.07946500   -2.22836300    1.86068700
 F                  1.96329000   -2.27835300   -1.68527200
 F                  1.52826800   -1.14142000   -3.47881500
 F                  3.48478400   -1.00748800   -2.55910100
 F                  2.91323500    4.32810500   -0.32693900
 F                  3.20579500    3.28528600    1.55087400
 F                  4.43444100    2.79352900   -0.16396300
 F                 -2.97385300   -2.97029300   -1.36478500
 F                 -3.28502600   -3.65158000    0.66908400
 F                 -1.67523400   -4.48515400   -0.51897300
 F                  2.30628200   -1.84497400    3.12091900
 F                  2.16218100   -3.56336300    1.81258300
 F                  3.05775500   -1.72719700    1.09095000
 N                 -1.66729100    1.76709000   -0.80204400
 H                 -1.58333100    1.15076700   -1.61499700
 C                 -3.01728800    2.11764500   -0.50544900
 C                 -4.01765200    1.14037200   -0.59340800
 C                 -3.32202500    3.41391000   -0.07609600
 C                 -5.33080200    1.48067500   -0.27110200
 H                 -3.75048100    0.12005900   -0.87394700
 C                 -4.64066300    3.74089800    0.24781900
 H                 -2.53102900    4.16514300   -0.00488300
 C                 -5.64773800    2.77803100    0.14783700
 H                 -6.11288300    0.72156400   -0.34098900
 H                 -4.87909600    4.75472300    0.57640900
 H                 -6.67843900    3.03571700    0.40004300
 C                 -1.39194500    1.33372500    1.98225600
 H                 -1.27045700    2.41588400    1.86808200
 H                 -2.41080600    0.95561800    1.85666500
 H                 -0.83010200    0.89876000    2.81225300
 H                 -1.05413900    2.57360700   -0.94200100

33
Coordinates of B_Me
 Cu                -0.11693600   -0.31884000    1.11509300
 C                 -1.69504800    1.45283600   -0.48857800
 C                 -2.84359000    0.64945000   -0.33966500
 C                 -2.85868200   -0.44843200    0.51461300
 H                 -3.75154600    0.91624200   -0.87167300
 O                 -0.57917900    1.28798500    0.04892700
 O                 -1.91835100   -0.93069200    1.21667000
 C                 -1.77750500    2.70593600   -1.38615500
 C                 -4.17477400   -1.22681400    0.70714800
 F                 -1.58489000    3.80241300   -0.64781100
 F                 -0.83060000    2.65362100   -2.32466700
 F                 -2.96547100    2.81544700   -1.99490900
 F                 -3.98613000   -2.51773200    0.42363500
 F                 -5.15579900   -0.76484300   -0.07588600
 F                 -4.57471500   -1.12819800    1.97917900
 C                  1.79799100   -1.10071700   -1.05074800
 C                  2.80391200   -0.35960400   -0.36924300
 C                  2.61616400    0.28854300    0.84208200
 H                  3.78874200   -0.29880500   -0.82269300
 O                  0.62520400   -1.29323800   -0.70059000
 O                  1.58005600    0.37892700    1.57889000
 C                  2.19029200   -1.78005800   -2.38560100
 C                  3.81545100    1.01538600    1.48272800
 F                  1.34249000   -1.41460800   -3.34974300
 F                  3.43254900   -1.46919500   -2.78333900
 F                  2.12315800   -3.11016800   -2.24665300
 F                  3.50480200    2.28815800    1.73498500
 F                  4.90175500    0.99776300    0.70149700
 F                  4.13000600    0.42157300    2.64179800
 C                  0.36455300   -1.85648700    2.23285900
 H                  0.19159200   -1.45160400    3.23651100
 H                 -0.37389000   -2.58276400    1.88304900
 H                  1.40743900   -2.08887800    2.00652600

14
Coordinates of PhNH2
 C                  0.22170700    1.20943900   -0.00450100
 C                  0.94480300    0.00000000   -0.00931700
 C                  0.22171200   -1.20944100   -0.00450200
 C                 -1.17252600   -1.20356200    0.00315300
 C                 -1.88442500    0.00000000    0.00721000
 C                 -1.17252800    1.20355800    0.00315500
 H                  0.76549500    2.15842700   -0.01063600
 H                  0.76550200   -2.15842800   -0.01060600
 H                 -1.70917300   -2.15595900    0.00794700
 H                 -2.97617700    0.00001000    0.01423000
 H                 -1.70917700    2.15595400    0.00792400
 N                  2.33183100    0.00001100   -0.06819400
 H                  2.79413800    0.84421600    0.24872200
 H                  2.79411800   -0.84425800    0.24859000

47
Coordinates of Pre_TS1_Me
 C                 -2.63724200   -1.39314500    0.04356000
 C                 -3.32966400   -0.16274700    0.10059900
 C                 -2.76257300    1.01277800   -0.37631600
 H                 -4.33356400   -0.13612400    0.51349800
 C                  1.59410200   -0.96480400    1.28970500
 C                  1.89972000   -2.02055900   -0.93440400
 C                  2.22550200   -1.87624100    0.41235000
 H                  3.02457400   -2.49719800    0.80616800
 Cu                -0.23863200   -0.14002900   -0.99694900
 O                  0.66527600   -0.17597200    1.03589700
 O                  1.03468600   -1.41900600   -1.63752400
 O                 -1.61283400    1.20482300   -0.87848700
 O                 -1.48905700   -1.59393000   -0.39815000
 C                 -3.34326600   -2.66309200    0.56596100
 C                 -3.58250700    2.31429000   -0.31875900
 C                  2.08782100   -0.91465200    2.75386500
 C                  2.69608400   -3.04167300   -1.77387800
 F                 -3.47823300   -3.54682400   -0.42622200
 F                 -2.61268000   -3.22020100    1.53453500
 F                 -4.56139100   -2.40082600    1.05956000
 F                 -2.88442600    3.25604000    0.34639800
 F                 -3.81224400    2.77057000   -1.55164300
 F                 -4.75468200    2.16172900    0.30037400
 F                  1.12413700   -1.34372800    3.57408700
 F                  2.37905400    0.35494000    3.08769400
 F                  3.18067800   -1.65576600    2.96841500
 F                  3.34825600   -2.40480900   -2.75444500
 F                  3.59749700   -3.71395200   -1.04699600
 F                  1.86597200   -3.92764700   -2.32852000
 N                  0.24851600    2.70655600    1.08242000
 H                  0.41461400    1.78514000    1.47758100
 C                  1.28828500    3.37996100    0.50719700
 C                  2.62907500    3.01549400    0.78333700
 C                  1.05467300    4.45344600   -0.38567900
 C                  3.68253400    3.71713200    0.20359800
 H                  2.82196900    2.19188000    1.47332100
 C                  2.12169300    5.14551000   -0.95424000
 H                  0.02397800    4.73940600   -0.61223500
 C                  3.44330800    4.78807100   -0.66658200
 H                  4.70928600    3.42434500    0.43750800
 H                  1.91659100    5.97565300   -1.63492200
 H                  4.27533500    5.33440200   -1.11473900
 C                  0.98537100    1.23427500   -1.76086600
 H                  0.35152300    2.12195000   -1.72965300
 H                  1.81246600    1.22570800   -1.04632800
 H                  1.22217900    0.83687700   -2.75293500
 H                 -0.68773700    2.87557900    0.73760500

47
Coordinates of TS1_Me
 C                 -2.94020000   -1.06529600    0.33034700
 C                 -3.48411200    0.24340800    0.24299400
 C                 -2.76312400    1.31069800   -0.27494800
 H                 -4.49104600    0.41960300    0.60990400
 C                  1.84310900   -1.26032300    1.16429500
 C                  1.57694800   -2.47647900   -0.96852500
 C                  2.15236300   -2.32422100    0.30780000
 H                  2.90632800   -3.04022900    0.62112900
 Cu                -0.31298700   -0.21151000   -0.74568400
 O                  0.98352700   -0.35861500    1.00798300
 O                  0.72418000   -1.75944200   -1.53592900
 O                 -1.58660000    1.32092100   -0.75032500
 O                 -1.81180000   -1.44708200   -0.01911500
 C                 -3.82605000   -2.17730900    0.93862400
 C                 -3.40828700    2.70583600   -0.30618200
 C                  2.66674600   -1.10444500    2.45823300
 C                  2.07302700   -3.64492500   -1.84902400
 F                 -3.99637700   -3.16199700    0.05123900
 F                 -3.23482300   -2.68665000    2.02432300
 F                 -5.04017800   -1.73294700    1.30012100
 F                 -2.56363000    3.60210600    0.24284400
 F                 -3.63419400    3.08705800   -1.56957600
 F                 -4.56379600    2.77034100    0.36070300
 F                  1.86886100   -1.06913400    3.52727200
 F                  3.33814500    0.06881700    2.41144100
 F                  3.56797100   -2.07548000    2.64026300
 F                  2.68926800   -3.15713000   -2.93613100
 F                  2.93993700   -4.44699200   -1.21344500
 F                  1.04220200   -4.39008500   -2.25407800
 N                  0.85005900    2.14613700    0.02817800
 H                  1.03459600    1.39135700    0.70363900
 C                  1.75974200    3.19491100   -0.02578200
 C                  3.07221600    3.00593900    0.44565600
 C                  1.39145600    4.41711600   -0.61688200
 C                  3.99738400    4.04149800    0.33691800
 H                  3.34535200    2.05537600    0.90897600
 C                  2.32806900    5.44384800   -0.71971200
 H                  0.36683500    4.55586600   -0.97156800
 C                  3.63205300    5.26064700   -0.24636200
 H                  5.01253200    3.89734400    0.71309700
 H                  2.03739500    6.39575500   -1.16939700
 H                  4.36228700    6.06824700   -0.32886900
 C                  1.07709000    1.13615600   -1.89234000
 H                  0.85855100    2.13692400   -2.26488600
 H                  2.12506400    0.95245000   -1.64925400
 H                  0.62822800    0.35138100   -2.51932000
 H                 -0.14543200    2.36697500   -0.06219000

47
Coordinates of TS2_Me
 Cu                -0.53082000    0.11156000   -0.09123600
 C                 -3.29447800   -0.28487100   -0.94768500
 C                 -3.70599500    0.92186200   -0.33204300
 C                 -2.81652600    1.77132100    0.32060900
 H                 -4.75370300    1.20268900   -0.37961600
 O                 -2.14793700   -0.76433800   -1.00123800
 O                 -1.56992100    1.64234800    0.50008500
 C                 -4.36787600   -1.13541200   -1.66329600
 C                 -3.35739000    3.07533000    0.93344400
 F                 -4.07474600   -1.23877300   -2.96485100
 F                 -4.40051600   -2.36610100   -1.14258100
 F                 -5.60006200   -0.61199700   -1.56049200
 F                 -3.12369000    3.09577700    2.25303500
 F                 -4.67324900    3.23711300    0.74659400
 F                 -2.73229900    4.13064000    0.39099300
 C                  0.60121000   -2.32450200    1.31572000
 C                  1.48906100   -2.56302900    0.24001500
 C                  1.56186300   -1.74808900   -0.89316700
 H                  2.17354700   -3.40343400    0.31250900
 O                 -0.25374400   -1.42872900    1.42855300
 O                  0.87450100   -0.73883100   -1.19953500
 C                  0.75810200   -3.21376900    2.57060100
 C                  2.70240700   -2.02063200   -1.89469100
 F                 -0.42771800   -3.59697000    3.03968000
 F                  1.49608000   -4.31267400    2.35203800
 F                  1.37556100   -2.49729400    3.53211200
 F                  2.28251300   -1.91966100   -3.15267100
 F                  3.26846600   -3.22395300   -1.73561000
 F                  3.67292200   -1.09359200   -1.70831400
 C                  1.12616500    1.16161400    0.85923900
 H                  1.77760500    0.86626200    0.04289100
 H                  0.59559900    2.11033200    0.81757400
 H                  0.98087400    0.51135800    1.71999100
 N                  2.86210200    2.05486000    1.73974300
 H                  2.55127400    2.79926900    2.36212300
 H                  3.23378000    1.27855000    2.28540700
 C                  3.72445500    2.48776900    0.70017600
 C                  4.44073100    1.53422000   -0.03635300
 C                  3.77797300    3.83959000    0.33932900
 C                  5.21505800    1.93833500   -1.12317800
 H                  4.37382500    0.47503200    0.22128500
 C                  4.56065300    4.23461800   -0.74710100
 H                  3.20807200    4.58041600    0.90661100
 C                  5.28088200    3.28830500   -1.48133500
 H                  5.75805200    1.18634600   -1.69908500
 H                  4.60348100    5.29082000   -1.02176200
 H                  5.88636700    3.60090100   -2.33430200

61
Coordinates of TS3_Me
 C                 -3.40606100   -1.45517600    0.51588400
 C                 -4.09196900   -0.49063100   -0.25494400
 C                 -3.44154300    0.42577600   -1.09437200
 H                 -5.17734600   -0.47931000   -0.22048100
 C                  1.86705400   -1.21185800    1.34486400
 C                  1.62648200   -1.95085000   -0.99442100
 C                  2.39592800   -1.76785100    0.16267500
 H                  3.44705800   -2.03723000    0.13539700
 Cu                -0.75975600   -0.38083500   -0.17475600
 O                  0.71062300   -0.79323500    1.54393300
 O                  0.41270000   -1.69785800   -1.18529100
 O                 -2.21477200    0.57101800   -1.30920900
 O                 -2.17679700   -1.62489100    0.63484500
 C                 -4.25213600   -2.41711200    1.37951400
 C                 -4.31255900    1.45946200   -1.83818900
 C                  2.81580600   -1.06007500    2.55557200
 C                  2.33735100   -2.47824100   -2.25764400
 F                 -3.91751500   -3.68496600    1.13417800
 F                 -4.02209700   -2.16647500    2.67857700
 F                 -5.57190500   -2.28884700    1.16973500
 F                 -4.09092100    2.68465400   -1.31029500
 F                 -3.99070400    1.51316600   -3.13167000
 F                 -5.62606100    1.21838300   -1.74487100
 F                  2.33665500   -1.72238500    3.61133700
 F                  2.91162600    0.24373100    2.90569700
 F                  4.06212400   -1.49770100    2.32302500
 F                  2.29994300   -1.52615800   -3.21454300
 F                  3.62817600   -2.78790300   -2.05570200
 F                  1.72455600   -3.56105900   -2.73787800
 N                 -1.36644400    1.08481000    1.54102500
 H                 -1.03067300    0.44627500    2.25902100
 C                 -0.74167900    2.33729800    1.51718600
 C                  0.51306600    2.51545300    2.12480100
 C                 -1.29918800    3.38923900    0.76785600
 C                  1.19060900    3.72835800    1.98605700
 H                  0.96067100    1.69239300    2.68274000
 C                 -0.60896000    4.59377600    0.63120100
 H                 -2.25919700    3.24506000    0.26798700
 C                  0.64223200    4.77418200    1.23433200
 H                  2.15711900    3.85829000    2.47983600
 H                 -1.05635900    5.40125000    0.04649500
 H                  1.17246500    5.72388300    1.13646700
 C                  0.54010700    1.05876100   -0.92989400
 H                 -0.24262600    1.80713300   -1.01777300
 H                  1.10194400    0.95416200   -0.00907300
 H                  0.85678300    0.51672400   -1.81691200
 H                 -2.38219900    1.10722000    1.49141300
 N                  2.12002700    2.54157900   -1.32957300
 H                  1.97539400    2.88386000   -2.27639300
 H                  1.91243800    3.25806300   -0.63321000
 C                  3.31159900    1.81634200   -1.12469300
 C                  3.86360500    1.72519600    0.16089900
 C                  3.86596200    1.07015200   -2.17426800
 C                  4.97354200    0.90982300    0.38438000
 H                  3.41161200    2.27816900    0.98511000
 C                  4.97309300    0.25550900   -1.93957700
 H                  3.41506700    1.10843100   -3.16871600
 C                  5.53409400    0.17355000   -0.66194900
 H                  5.38734400    0.83608600    1.39135500
 H                  5.38640800   -0.33442800   -2.75986300
 H                  6.39441000   -0.47327800   -0.47981400

47
Coordinates of TS4_Me
 Cu                -0.43350200   -0.56429000    0.67149400
 C                 -3.22288600   -1.28846700    0.32899900
 C                 -3.66202400    0.03482800    0.12452500
 C                 -2.77426700    1.11101600    0.14506900
 H                 -4.71172600    0.21770000   -0.08596200
 O                 -2.05610600   -1.68703600    0.54328600
 O                 -1.53933800    1.09308000    0.40743700
 C                 -4.26515800   -2.42622900    0.27051600
 C                 -3.29107000    2.50094700   -0.26944200
 F                 -4.26902300   -3.09742800    1.42520900
 F                 -5.50647900   -1.96864600    0.05172800
 F                 -3.95706900   -3.27532900   -0.71289600
 F                 -2.79653000    3.45014800    0.53352900
 F                 -4.62312500    2.58860600   -0.25343700
 F                 -2.87090500    2.76299500   -1.52024200
 C                  2.23830500    0.15341400    1.39018100
 C                  2.81104500   -0.90516000    0.68112800
 C                  2.02919600   -1.87672900    0.03815300
 H                  3.89051400   -0.94531700    0.57693300
 O                  1.01498000    0.41015500    1.56281600
 O                  0.77902400   -1.99261900    0.04669000
 C                  3.17988500    1.14129200    2.10651800
 C                  2.74725800   -2.97908100   -0.76749600
 F                  3.18893500    0.88711600    3.41968400
 F                  4.43959600    1.06920900    1.66067600
 F                  2.76285100    2.40981400    1.94177500
 F                  2.63746900   -4.15165700   -0.13272600
 F                  4.05311700   -2.72167700   -0.93565700
 F                  2.19521500   -3.10825800   -1.97879800
 N                  0.73172100    2.79763400   -0.35241500
 H                  1.25641900    3.27661500    0.37148000
 H                 -0.15608900    2.43161000   -0.00782700
 C                  1.46600400    1.92469200   -1.13540700
 C                  2.86902800    2.03435000   -1.22555700
 C                  0.81781500    0.90914700   -1.87023100
 C                  3.59900400    1.12748100   -1.99061700
 H                  3.38079200    2.82389800   -0.67160500
 C                  1.56089300   -0.00169300   -2.61625300
 H                 -0.27137000    0.84630800   -1.84298800
 C                  2.95691200    0.09118500   -2.67488600
 H                  4.68696500    1.21835200   -2.03225300
 H                  1.04636200   -0.80566700   -3.14617500
 H                  3.53310100   -0.63631200   -3.24868000
 C                 -0.26096800    4.74424500   -1.55436600
 H                  0.68132200    5.28387100   -1.64324000
 H                 -0.59349700    4.10725500   -2.37237900
 H                 -0.96205600    4.99855300   -0.76015300

36
Coordinates of B_Et
 Cu                 0.13091800   -0.81218200   -0.21445400
 C                  1.87183200    1.43985700   -0.66096700
 C                  3.00275900    0.73364500   -0.19724400
 C                  2.92950200   -0.60424200    0.17689400
 H                  3.96289700    1.23893200   -0.15777000
 O                  0.70496500    1.01337200   -0.77977500
 O                  1.91903200   -1.36972300    0.21381600
 C                  2.05119800    2.90691700   -1.10792400
 C                  4.21730100   -1.33344100    0.60243600
 F                  1.76926600    3.01926400   -2.40941600
 F                  1.21962600    3.69558700   -0.42437400
 F                  3.30122200    3.34916100   -0.91324000
 F                  4.08321100   -1.81304500    1.84238900
 F                  5.29016800   -0.53520800    0.57694600
 F                  4.44433900   -2.36298500   -0.22252000
 C                 -2.07054500    0.29438300    1.47203500
 C                 -2.96128100    0.17416300    0.37272900
 C                 -2.60091100   -0.34246600   -0.86653600
 H                 -3.98812900    0.50124000    0.50603500
 O                 -0.87478100   -0.03593800    1.52842800
 O                 -1.47926300   -0.78089000   -1.26766300
 C                 -2.63236100    0.87935400    2.79009500
 C                 -3.67980500   -0.46396000   -1.95987500
 F                 -1.88347900    1.90889500    3.19066000
 F                 -3.89832700    1.30595200    2.67278800
 F                 -2.60223000   -0.06016900    3.74462100
 F                 -3.30896400    0.20191200   -3.05550800
 F                 -4.86913700    0.00748500   -1.56725500
 F                 -3.83540300   -1.75557700   -2.28779700
 C                 -0.40870200   -2.66312800    0.27141400
 C                 -0.07080600   -3.50420500   -0.90756700
 H                  1.00330900   -3.46843400   -1.14209800
 H                 -0.31376100   -4.55812700   -0.65761600
 H                 -0.67117700   -3.23334200   -1.78857700
 H                  0.23937600   -2.74577000    1.15106800
 H                 -1.47048500   -2.54849900    0.51108400

50
Coordinates of TS1_Et
 C                 -3.24229100   -0.36230900    0.38134500
 C                 -3.43250100    1.03455700    0.21755400
 C                 -2.44763300    1.86017700   -0.30951100
 H                 -4.37584400    1.47560600    0.52604500
 C                  1.45478100   -1.69376700    1.22592300
 C                  0.89016300   -2.83629300   -0.88883700
 C                  1.50327300   -2.80960800    0.37673800
 H                  2.08971700   -3.67088500    0.68309200
 Cu                -0.47033400   -0.24734300   -0.63395800
 O                  0.81732900   -0.62637900    1.06804500
 O                  0.19356400   -1.95628500   -1.44428300
 O                 -1.28973500    1.55024600   -0.72450500
 O                 -2.23504500   -1.03442800    0.10333100
 C                 -4.40614600   -1.18516600    0.98072400
 C                 -2.72430200    3.36682600   -0.44063400
 C                  2.32026900   -1.71163300    2.50230800
 C                  1.17598600   -4.05177400   -1.79576300
 F                 -4.79976600   -2.11904900    0.10891200
 F                 -4.00338400   -1.79661500    2.09910800
 F                 -5.47265500   -0.42894200    1.28475700
 F                 -1.70274100    4.06081900    0.09821700
 F                 -2.80977300    3.71235200   -1.73170600
 F                 -3.84881800    3.75278100    0.16838300
 F                  1.57176300   -1.49101600    3.58464000
 F                  3.23414300   -0.71892800    2.42679100
 F                  2.98610600   -2.85802700    2.68007600
 F                  2.03814000   -3.68094800   -2.76010800
 F                  1.72459200   -5.07995100   -1.13360900
 F                  0.05950500   -4.48299500   -2.38112500
 N                  1.27738100    1.91023500    0.12886800
 H                  1.29782600    1.12770100    0.78999800
 C                  2.34128800    2.79356200    0.12961100
 C                  3.56457400    2.43025000    0.72862400
 C                  2.23060900    4.03342600   -0.53032000
 C                  4.65216700    3.29925100    0.66562500
 H                  3.64061000    1.47446500    1.25175700
 C                  3.32719800    4.89091100   -0.58575100
 H                  1.27397500    4.31945300   -0.97523800
 C                  4.54253700    4.52895100    0.00685100
 H                  5.59423800    3.01475000    1.13978500
 H                  3.23148000    5.85408200   -1.09220400
 H                  5.39816200    5.20566900   -0.03868100
 C                  1.34828200    0.81740200   -1.95383300
 H                  1.32565900    1.87755900   -2.20907700
 H                  0.55719000    0.24105600   -2.44805100
 H                  0.33996700    2.28295500   -0.02828700
 C                  2.66409100    0.15524500   -1.81964900
 H                  3.11280700    0.09084800   -2.83251200
 H                  3.36969800    0.73072900   -1.20297100
 H                  2.58552900   -0.87327500   -1.44669400

50
Coordinates of TS2_Et
 Cu                -0.10794200   -0.71202900   -0.82885900
 C                 -2.28524600   -2.13183400    0.53233800
 C                 -3.22658300   -1.13329300    0.17559100
 C                 -2.90970900   -0.07688100   -0.67342800
 H                 -4.23474500   -1.19935300    0.57337700
 O                 -1.09443400   -2.22132700    0.18806600
 O                 -1.81000900    0.18486400   -1.24154600
 C                 -2.76227400   -3.27297800    1.45951200
 C                 -4.00442900    0.94739500   -1.01804600
 F                 -2.00978400   -3.31130200    2.56418300
 F                 -4.04331000   -3.13573700    1.83992100
 F                 -2.64653200   -4.44994300    0.83337500
 F                 -3.60045100    2.18817400   -0.67989100
 F                 -5.16343600    0.71634200   -0.39180400
 F                 -4.24037200    0.94994000   -2.33705800
 C                  1.97842600   -0.00229200    1.27046000
 C                  2.95444500   -0.71610500    0.52255500
 C                  2.69092300   -1.38982200   -0.66975500
 H                  3.96844500   -0.75573800    0.91346700
 O                  0.78236100    0.17765500    1.00952100
 O                  1.60615200   -1.50654100   -1.30524500
 C                  2.51872500    0.69554200    2.54530300
 C                  3.86531500   -2.07096000   -1.39703300
 F                  3.30665000   -0.11540300    3.26464400
 F                  3.26867100    1.76883500    2.19424300
 F                  1.53453200    1.12810500    3.32682500
 F                  3.61068500   -3.36396900   -1.60600400
 F                  5.02549700   -1.97841200   -0.73151700
 F                  4.04049200   -1.48457600   -2.59757900
 C                  0.75413600    1.14346300   -1.89120500
 H                  1.61420300    1.09152200   -1.22781000
 H                 -0.20284800    1.43312300   -1.47069800
 N                  1.04457300    3.27763000   -1.89784800
 H                  2.03570500    3.47776000   -2.02523700
 H                  0.50742200    3.63381200   -2.68724300
 C                  0.53128500    3.65489500   -0.62891700
 C                 -0.84828900    3.83634600   -0.47065200
 C                  1.37700600    3.67623300    0.48581800
 C                 -1.37392400    4.05769700    0.80233200
 H                 -1.51595800    3.77304800   -1.33298300
 C                  0.84182400    3.89836000    1.75446600
 H                  2.44690200    3.48778200    0.37001200
 C                 -0.53220200    4.09259800    1.91700300
 H                 -2.45211700    4.18091600    0.91901500
 H                  1.50463700    3.89447500    2.62072900
 H                 -0.94796700    4.25269600    2.91361300
 C                  0.87839900    0.69521800   -3.30624500
 H                 -0.10542600    0.60290200   -3.78676800
 H                  1.49489700    1.39857600   -3.89361300
 H                  1.40186100   -0.27327200   -3.34500600

50
Coordinates of TS4_Et
 Cu                -0.35265900   -0.70557600    0.55532300
 C                 -3.09871400   -1.59671000    0.24074600
 C                 -3.63632800   -0.29426200    0.27487500
 C                 -2.81905000    0.82904300    0.39847600
 H                 -4.70974300   -0.16049500    0.17661500
 O                 -1.89592200   -1.93206700    0.31552000
 O                 -1.56609100    0.86479200    0.55727700
 C                 -4.06677400   -2.78841400    0.07562400
 C                 -3.46368000    2.22090200    0.25741300
 F                 -3.94071900   -3.62178600    1.11136300
 F                 -5.34769400   -2.39763100    0.00956200
 F                 -3.77847400   -3.45585600   -1.04430200
 F                 -2.89060500    3.09897800    1.08522200
 F                 -4.77687300    2.20685800    0.49870200
 F                 -3.27824100    2.66288600   -1.00042900
 C                  2.24282100    0.03827100    1.49853700
 C                  2.88953100   -0.88642000    0.67160100
 C                  2.18107300   -1.82086900   -0.09558300
 H                  3.97325300   -0.87770700    0.61817800
 O                  1.00660400    0.21251900    1.65966700
 O                  0.93533400   -1.97079400   -0.17977700
 C                  3.10881200    0.96979500    2.36932200
 C                  2.98086800   -2.84683700   -0.92296100
 F                  2.97578000    0.64730500    3.65911900
 F                  4.40801900    0.91227500    2.05543900
 F                  2.71369800    2.24860300    2.22440500
 F                  2.89983700   -4.05420500   -0.35134300
 F                  4.27778500   -2.52036700   -1.01907200
 F                  2.48691700   -2.93756600   -2.16126700
 N                  0.65222500    2.74581900   -0.06103500
 H                  1.16400800    3.19965900    0.68649400
 H                 -0.24357500    2.36747600    0.23846600
 C                  1.39299200    1.96312700   -0.91386600
 C                  2.79349600    2.12693800   -1.02119200
 C                  0.77023700    0.98415100   -1.72251100
 C                  3.53545700    1.32594400   -1.88300800
 H                  3.28887600    2.88246000   -0.40753200
 C                  1.53039500    0.17801800   -2.56907100
 H                 -0.31587800    0.88173500   -1.69290300
 C                  2.91723100    0.33172000   -2.65110800
 H                  4.61798900    1.46401300   -1.93976000
 H                  1.03221000   -0.59351900   -3.15974000
 H                  3.50646800   -0.31248300   -3.30543800
 C                 -0.68248000    4.81102400   -1.38301100
 H                 -1.51357700    4.73376500   -0.68017700
 H                  0.12064000    5.51165300   -1.14264400
 C                 -0.69964000    4.10299100   -2.68280700
 H                  0.28584100    3.66490000   -2.92318100
 H                 -1.44840000    3.29762800   -2.70074600
 H                 -0.93833500    4.79035500   -3.52167500

46
Coordinates of B_Cy
 Cu                -0.28844800    0.58708900   -0.43370300
 C                 -0.52368700   -2.26491200   -0.78948100
 C                 -1.89946900   -2.24266900   -0.46846000
 C                 -2.59858300   -1.04656900   -0.34131600
 H                 -2.43320200   -3.18135300   -0.35415500
 O                  0.22400100   -1.28682200   -0.98624800
 O                 -2.16209000    0.14244400   -0.39920700
 C                  0.18595500   -3.62870800   -0.92040900
 C                 -4.11848100   -1.08718800   -0.10477100
 F                  0.73003300   -3.75172500   -2.13374100
 F                  1.16057400   -3.70712900   -0.00885900
 F                 -0.64735300   -4.66127900   -0.73032200
 F                 -4.42520900   -0.39844500    1.00386100
 F                 -4.58630400   -2.33121100    0.03794800
 F                 -4.75519800   -0.51672100   -1.13452400
 C                  1.89039000   -0.09934600    1.45238900
 C                  2.83497300    0.31032600    0.47924700
 C                  2.49911200    0.99046600   -0.68721200
 H                  3.88217100    0.07943400    0.64969700
 O                  0.66312000    0.10216300    1.46273100
 O                  1.35934100    1.33950100   -1.12308500
 C                  2.40560100   -0.92346300    2.65401300
 C                  3.63296100    1.43211500   -1.63249200
 F                  1.92622900   -2.17135700    2.57067800
 F                  3.74359100   -0.99752200    2.70634800
 F                  1.97774100   -0.38706500    3.80213200
 F                  3.44361500    0.92135800   -2.85260600
 F                  4.84347500    1.04967800   -1.20603800
 F                  3.63776300    2.76906200   -1.73687000
 C                 -0.76310400    2.45224700    0.17228300
 C                 -1.46281000    3.04597100   -1.00736100
 C                 -1.55917800    2.33558000    1.43044800
 H                  0.26458900    2.80408300    0.31570900
 C                 -1.91981300    4.47971400   -0.60598200
 H                 -2.35468300    2.45035300   -1.25762200
 H                 -0.80019300    3.09134000   -1.88418800
 C                 -1.99882500    3.77758000    1.82078100
 H                 -2.45980400    1.72765000    1.26403700
 H                 -0.96774900    1.87740700    2.23470200
 C                 -2.75557300    4.45096200    0.67473700
 H                 -2.48566200    4.91182300   -1.44656100
 H                 -1.02959900    5.11457300   -0.45826700
 H                 -2.61984500    3.71298900    2.72829900
 H                 -1.10873400    4.37461000    2.08380800
 H                 -3.03827500    5.47749700    0.96100500
 H                 -3.69642200    3.90430700    0.48685600

60
Coordinates of TS1_Cy
 Cu                 0.75641000   -0.40654200   -0.20309400
 C                  3.67292900   -0.26848500    0.28753100
 C                  3.71499000    1.13009100    0.04162200
 C                  2.57502800    1.86200000   -0.26404900
 H                  4.66754400    1.64725300    0.11109100
 O                  2.68568800   -1.02111100    0.25976400
 O                  1.38103400    1.45585500   -0.39193800
 C                  5.00030000   -0.97745700    0.64435800
 C                  2.68696400    3.37823400   -0.48604000
 F                  4.90867400   -1.53298200    1.85716200
 F                  5.25438900   -1.94464900   -0.24280400
 F                  6.05017000   -0.14038800    0.65297100
 F                  2.31755000    3.68858400   -1.73932000
 F                  3.91652500    3.85847800   -0.28619700
 F                  1.84911200    4.02170200    0.35000600
 C                 -0.63816800   -2.97068800   -0.73216400
 C                 -1.19529500   -3.09013800    0.55399400
 C                 -1.05971600   -2.09381600    1.53338200
 H                 -1.81998800   -3.95188300    0.77031600
 O                  0.12188400   -2.08178300   -1.17630500
 O                 -0.40191300   -1.02887000    1.47300400
 C                 -1.08600100   -3.98832300   -1.80174500
 C                 -1.86820000   -2.24691600    2.83781800
 F                 -0.05773900   -4.39902400   -2.54081000
 F                 -1.68799800   -5.06677400   -1.28355400
 F                 -1.97296900   -3.38458500   -2.62293000
 F                 -1.07461000   -2.13845400    3.90405300
 F                 -2.52730600   -3.40854900    2.92291500
 F                 -2.78462500   -1.25587400    2.90544300
 C                 -1.29474900    0.57554100   -1.45764500
 C                 -2.61473000    0.00654900   -1.12058300
 C                 -1.25562200    1.92417500   -2.05451800
 H                 -0.57020600   -0.13756100   -1.86223800
 C                 -3.38701900   -0.10974500   -2.47476300
 H                 -3.18213100    0.67875700   -0.45870300
 H                 -2.53690400   -0.98233900   -0.65190800
 C                 -2.01878400    1.80308200   -3.41364800
 H                 -1.79614800    2.65556500   -1.43530200
 H                 -0.22579200    2.27140000   -2.20979400
 C                 -3.42490500    1.23792100   -3.19823800
 H                 -4.40198200   -0.47941100   -2.25861300
 H                 -2.89497500   -0.87097300   -3.10164300
 H                 -2.05237300    2.80169000   -3.87756500
 H                 -1.45104000    1.14907100   -4.09676700
 H                 -3.93822300    1.12884600   -4.16772400
 H                 -4.01853000    1.95509400   -2.60421800
 N                 -1.05371400    1.64825900    0.93645300
 H                 -1.00406500    0.77902800    1.46879800
 H                 -0.14969700    2.04095500    0.68392400
 C                 -2.11005000    2.50189400    1.14816400
 C                 -3.31299900    2.02474700    1.71427300
 C                 -2.03423300    3.85202000    0.73999000
 C                 -4.40627100    2.87703100    1.85295100
 H                 -3.36666300    0.98871400    2.05446500
 C                 -3.13788400    4.69039600    0.88403300
 H                 -1.09404000    4.23332200    0.33402100
 C                 -4.33172300    4.21047900    1.43397300
 H                 -5.32805500    2.49559400    2.29878000
 H                 -3.06161400    5.73429000    0.57029300
 H                 -5.19229100    4.87284300    1.54655400

60
Coordinates of TS2_Cy
 Cu                -0.77155500   -0.14157000   -0.09778400
 C                 -3.25006000   -1.74524300   -0.07937200
 C                 -4.06761200   -0.58865300    0.00683900
 C                 -3.54235600    0.69964500    0.01726100
 H                 -5.14428400   -0.71335300    0.07387400
 O                 -2.01166200   -1.80583300   -0.14984200
 O                 -2.33292700    1.06661600   -0.05538300
 C                 -3.95152300   -3.12322000   -0.08774300
 C                 -4.50317100    1.89247500    0.14918500
 F                 -3.66740700   -3.77364700   -1.22174000
 F                 -3.52014000   -3.86363100    0.93883800
 F                 -5.28826200   -3.02926800    0.00697900
 F                 -4.21383400    2.58936800    1.26141400
 F                 -5.79045400    1.53703500    0.20931400
 F                 -4.35404500    2.72586400   -0.89514300
 C                  1.58437400   -1.27206500    1.25577800
 C                  2.21349000   -1.59761900    0.04006200
 C                  1.68282700   -1.28149900   -1.22208000
 H                  3.17690400   -2.09480400    0.07954200
 O                  0.49747900   -0.68163600    1.44534900
 O                  0.61113800   -0.69663700   -1.50313200
 C                  2.30169200   -1.65519700    2.56793100
 C                  2.50220500   -1.66605200   -2.47179900
 F                  1.54432400   -2.48618200    3.28835200
 F                  3.49219300   -2.24679600    2.37405700
 F                  2.51846300   -0.55117400    3.30878100
 F                  1.80820500   -2.50297900   -3.24684300
 F                  3.67667400   -2.25049000   -2.18298300
 F                  2.77089400   -0.56281700   -3.19769900
 C                  0.53511800    1.90452500   -0.06612000
 C                  0.10772800    2.39980500   -1.40731100
 C                 -0.00806300    2.50418500    1.18489800
 H                  1.25691900    1.10025800   -0.00009800
 C                 -0.17291900    3.91235300   -1.44517800
 H                 -0.84419500    1.89095700   -1.64414400
 H                  0.81987400    2.06448600   -2.17551000
 C                 -0.29339600    4.01309300    1.07526000
 H                 -0.97991300    2.01256700    1.37005300
 H                  0.63213800    2.23941400    2.03940200
 C                 -1.00089100    4.35743100   -0.23760500
 H                 -0.69142000    4.15590500   -2.38484400
 H                  0.77934100    4.47243100   -1.46522800
 H                 -0.90225100    4.32382700    1.93762800
 H                  0.65127800    4.58260900    1.14298400
 H                 -1.19471500    5.44060500   -0.28957400
 H                 -1.98036000    3.85386600   -0.26637000
 N                  2.64748100    3.02323900   -0.01369300
 H                  2.69510900    3.58468000   -0.86006200
 H                  2.61384200    3.62272400    0.80691100
 C                  3.61568100    2.00045300    0.05636200
 C                  4.13440600    1.44099900   -1.12009300
 C                  4.00014500    1.47973700    1.30036800
 C                  5.05156200    0.39269500   -1.04716400
 H                  3.81329600    1.82094000   -2.09278200
 C                  4.91833800    0.43161000    1.36251900
 H                  3.57429000    1.88977500    2.21922900
 C                  5.45232400   -0.11245000    0.19197500
 H                  5.44018200   -0.04213500   -1.96934900
 H                  5.20214400    0.02730400    2.33533200
 H                  6.16342700   -0.93889700    0.24484200

60
Coordinates of TS4_Cy
 Cu                -0.00190300   -1.33093200    0.50603500
 C                 -2.42619100   -2.81271600   -0.07131100
 C                 -3.28544200   -1.77988700    0.34581000
 C                 -2.78877000   -0.53775900    0.74608500
 H                 -4.35993300   -1.94086400    0.32621800
 O                 -1.17447200   -2.79856100   -0.11400200
 O                 -1.58290600   -0.18397800    0.85721700
 C                 -3.04757200   -4.13884900   -0.55923000
 C                 -3.81582100    0.57918400    1.02437100
 F                 -2.59320000   -5.15308000    0.18043900
 F                 -4.38590700   -4.13177300   -0.47897200
 F                 -2.70939000   -4.35634100   -1.83263600
 F                 -3.30191900    1.52268400    1.81458100
 F                 -4.92632700    0.10380600    1.59615900
 F                 -4.16833300    1.15882700   -0.13787000
 C                  2.33355000   -0.13366000    1.62631100
 C                  3.18322000   -0.72936600    0.68929500
 C                  2.72128000   -1.68696300   -0.22259100
 H                  4.22669200   -0.43351400    0.65873700
 O                  1.09584900   -0.30986600    1.78171100
 O                  1.55305100   -2.13597000   -0.34858000
 C                  2.94494500    0.84346900    2.64946900
 C                  3.73676300   -2.33850700   -1.18219900
 F                  2.94890200    0.28830500    3.86533900
 F                  4.20038300    1.19025300    2.34414700
 F                  2.21721500    1.97262700    2.71759100
 F                  3.97442400   -3.59978900   -0.80273600
 F                  4.90692600   -1.68464300   -1.20171900
 F                  3.25646000   -2.36123900   -2.42858300
 N                  0.05688600    2.32457600    0.48820300
 H                  0.46937200    2.74140900    1.31504300
 H                 -0.71518400    1.70231100    0.71264600
 C                  0.95507100    1.86144900   -0.44860500
 C                  2.26921700    2.37569300   -0.50975500
 C                  0.57864300    0.88470900   -1.39751800
 C                  3.16758800    1.91810100   -1.46955500
 H                  2.57630000    3.13520000    0.21259300
 C                  1.49465100    0.42340600   -2.34353100
 H                 -0.44908800    0.51525700   -1.40308400
 C                  2.79807800    0.92665300   -2.38508200
 H                  4.18042200    2.32802700   -1.48917400
 H                  1.18864600   -0.35443700   -3.04635100
 H                  3.51218600    0.55202500   -3.11984800
 C                 -2.06533500    3.32765700   -1.48977500
 C                 -1.08408700    3.85350700   -2.47764800
 C                 -2.74643500    4.24728400   -0.53760900
 H                 -2.43892000    2.30612300   -1.59741600
 C                 -0.20644900    4.98613200   -1.91683200
 H                 -1.64686000    4.25089600   -3.35463000
 H                 -0.45977600    3.03758500   -2.87551800
 C                 -1.81547200    5.35042200   -0.00712900
 H                 -3.59788500    4.73711100   -1.06550600
 H                 -3.20400400    3.68238600    0.28892100
 C                 -1.03487300    6.01625000   -1.14387100
 H                  0.34754700    5.46772100   -2.73866200
 H                  0.54542500    4.54734200   -1.24203200
 H                 -2.39999100    6.09579400    0.55623900
 H                 -1.10127300    4.89374300    0.69797200
 H                 -0.37912800    6.80726700   -0.74363300
 H                 -1.74219500    6.51664500   -1.83197500

39
Coordinates of B_i-Pr
 Cu                 0.14653100   -0.59579100    0.00007500
 C                  1.95057200    1.68490000    0.00133700
 C                  3.10095200    0.86350900    0.00073900
 C                  3.00590200   -0.52400300    0.00000800
 H                  4.08360500    1.32538700    0.00086300
 O                  0.75787800    1.32306600    0.00135000
 O                  1.96905900   -1.25169600   -0.00020700
 C                  2.14223600    3.21745800    0.00187200
 C                  4.29221600   -1.36811500   -0.00068100
 F                  1.56927500    3.74682800   -1.08241100
 F                  1.56758800    3.74641000    1.08541600
 F                  3.43579700    3.57069900    0.00293600
 F                  4.31802200   -2.15619700    1.08226500
 F                  5.40169600   -0.62280600   -0.00037500
 F                  4.31771300   -2.15484400   -1.08461400
 C                 -2.43141600    0.02184300    1.23695000
 C                 -3.07590300    0.18824600   -0.00016000
 C                 -2.43090700    0.02358200   -1.23724000
 H                 -4.13125800    0.44375200   -0.00019600
 O                 -1.23462400   -0.27879500    1.46212700
 O                 -1.23402100   -0.27673000   -1.46234400
 C                 -3.26830600    0.17495500    2.52463500
 C                 -3.26725400    0.17852500   -2.52505800
 F                 -2.73154800    1.10276900    3.31979000
 F                 -4.54017000    0.51867200    2.28190500
 F                 -3.27670400   -0.99144000    3.18809100
 F                 -2.73029500    1.10763200   -3.31855500
 F                 -4.53928200    0.52166200   -2.28237600
 F                 -3.27517300   -0.98686600   -3.19030500
 C                 -0.44533700   -2.54811100   -0.00138000
 C                  0.08213300   -3.07483700   -1.29369200
 H                 -0.31191300   -2.51334300   -2.15215100
 H                  1.18044700   -3.09512500   -1.31409400
 H                 -0.27711800   -4.11989000   -1.39292600
 C                  0.08187000   -3.07659100    1.29031600
 H                 -0.31221000   -2.51613200    2.14944400
 H                 -0.27759600   -4.12169600    1.38819100
 H                  1.18017600   -3.09707100    1.31085000
 H                 -1.52271800   -2.34556100   -0.00135500

53
Coordinates of TS1_i-Pr
C                 -3.36995300   -0.61979500    0.48528000
 C                 -3.59522600    0.76019100    0.23322000
 C                 -2.60373800    1.59242400   -0.26800500
 H                 -4.57309000    1.18082400    0.44883300
 C                  1.61863300   -1.71283700    1.27738900
 C                  1.11572500   -2.84257700   -0.85577600
 C                  1.79275200   -2.77420700    0.37325800
 H                  2.53213400   -3.53677500    0.59995100
 Cu                -0.56205000   -0.46055100   -0.42312600
 O                  0.83110400   -0.74327700    1.19137800
 O                  0.22312500   -2.08503500   -1.30367900
 O                 -1.40907800    1.30472800   -0.58430500
 O                 -2.32502800   -1.26768100    0.31125000
 C                 -4.54642900   -1.45222600    1.04643600
 C                 -2.90959400    3.08110000   -0.49424900
 C                  2.54451200   -1.65149600    2.50990400
 C                  1.56975500   -3.91370900   -1.86798400
 F                 -4.85045200   -2.43948500    0.19764200
 F                 -4.20327400   -1.99532700    2.21829100
 F                 -5.65420600   -0.71894900    1.23965900
 F                 -2.02573700    3.83316100    0.18987600
 F                 -2.77147500    3.38684500   -1.79449100
 F                 -4.13741500    3.43765300   -0.11222400
 F                  1.83192100   -1.56250400    3.63358800
 F                  3.31656200   -0.54642700    2.42364700
 F                  3.36198300   -2.70586500    2.61469700
 F                  2.26547200   -3.30695300   -2.84980400
 F                  2.36351600   -4.84624600   -1.32478500
 F                  0.52455400   -4.52713200   -2.42091900
 N                  1.16437600    1.90357800    0.30903700
 H                  1.27071300    1.08940700    0.91547100
 C                  2.12280400    2.89280400    0.36639900
 C                  3.42551900    2.59896700    0.82375900
 C                  1.83578400    4.19740500   -0.08950900
 C                  4.41011500    3.58490100    0.81091500
 H                  3.64412200    1.59827500    1.20187700
 C                  2.83195500    5.17163400   -0.09812200
 H                  0.81979500    4.43764400   -0.41226600
 C                  4.12536100    4.87346100    0.34516000
 H                  5.41214000    3.34464300    1.17445500
 H                  2.59282400    6.17901500   -0.44738500
 H                  4.90117500    5.64160800    0.33864900
 C                  1.24008900    0.69726200   -2.04254600
 H                  0.56455700   -0.13347100   -2.26600200
 H                  0.19501500    2.18210500    0.17557500
 C                  2.63687600    0.31061600   -1.76546800
 H                  3.08369500   -0.01097000   -2.73050400
 H                  3.24452400    1.14063500   -1.37802600
 H                  2.70449300   -0.55976400   -1.09927900
 C                  0.87111300    1.99989600   -2.62581100
 H                  0.94776100    1.89989100   -3.72935300
 H                 -0.17807600    2.24969800   -2.40922900
 H                  1.53669200    2.81646500   -2.31464000

53
Coordinates of TS2_i-Pr
Cu                -0.81670500    0.17276200   -0.00008900
 C                 -3.32884200   -1.36379800   -0.00022200
 C                 -4.10940800   -0.17837600   -0.00031400
 C                 -3.54421700    1.09263600   -0.00031300
 H                 -5.19185200   -0.26555800   -0.00038800
 O                 -2.09134200   -1.46781100   -0.00013100
 O                 -2.32095900    1.42177100   -0.00023600
 C                 -4.07682500   -2.71713800   -0.00022800
 C                 -4.46831500    2.32038300   -0.00041400
 F                 -3.74102500   -3.42574000   -1.08388000
 F                 -3.74121400   -3.42564400    1.08354500
 F                 -5.41274000   -2.57602400   -0.00035100
 F                 -4.22619600    3.07634300    1.08276900
 F                 -5.76877800    2.00682200   -0.00049700
 F                 -4.22604400    3.07627900   -1.08360800
 C                  1.58365900   -1.01233600    1.23843700
 C                  2.15510000   -1.35456600    0.00022200
 C                  1.58386500   -1.01243400   -1.23811500
 H                  3.10229400   -1.88363600    0.00032100
 O                  0.52221500   -0.38974500    1.46901500
 O                  0.52246000   -0.38985800   -1.46891800
 C                  2.33854400   -1.41586900    2.52263900
 C                  2.33896100   -1.41607300   -2.52215900
 F                  1.59208400   -2.23578800    3.26631400
 F                  3.51059100   -2.02798800    2.28447900
 F                  2.60228300   -0.31926900    3.26042100
 F                  1.59262300   -2.23605600   -3.26588800
 F                  3.51096900   -2.02817000   -2.28375500
 F                  2.60282000   -0.31953500   -3.25999100
 C                  0.54714900    2.23645000   -0.00004800
 H                  1.19100200    1.36632900    0.00002200
 N                  2.62832500    3.20478000    0.00007700
 H                  2.63353700    3.78456000   -0.83637000
 H                  2.63340400    3.78463100    0.83647600
 C                  3.60807900    2.18692100    0.00019700
 C                  4.05929200    1.64865100    1.21305200
 C                  4.05948700    1.64855200   -1.21254100
 C                  4.97829900    0.59950100    1.20773400
 H                  3.68164300    2.04112300    2.16004200
 C                  4.97849300    0.59940300   -1.20699100
 H                  3.68199000    2.04094700   -2.15962400
 C                  5.44581400    0.07485600    0.00043000
 H                  5.31409000    0.17851900    2.15663700
 H                  5.31443700    0.17834500   -2.15580600
 H                  6.15741500   -0.75286600    0.00052100
 C                  0.06015400    2.78228900    1.29451100
 H                 -1.03680800    2.66295200    1.33833200
 H                  0.51288100    2.26499600    2.15003500
 H                  0.24012500    3.86943000    1.35702700
 C                  0.06033900    2.78221800   -1.29470600
 H                  0.51318300    2.26487300   -2.15013700
 H                 -1.03661800    2.66288700   -1.33867400
 H                  0.24032800    3.86935400   -1.35726000

53
Coordinates of TS4_i-Pr
 Cu                 0.06578400    0.60279100   -0.82708900
 C                 -2.43540400    2.02440500   -0.43510600
 C                 -3.23611800    0.91539900   -0.77362300
 C                 -2.66736500   -0.27692500   -1.22646500
 H                 -4.31452200    0.98509800   -0.66664800
 O                 -1.19201400    2.12314200   -0.51024800
 O                 -1.44792700   -0.54847900   -1.39223800
 C                 -3.12540900    3.26537300    0.16873300
 C                 -3.59190400   -1.46989200   -1.53192900
 F                 -2.68008700    4.38200800   -0.40250100
 F                 -4.45842400    3.22648200    0.03400700
 F                 -2.84840400    3.32295800    1.48259300
 F                 -3.47259800   -1.84842700   -2.80414900
 F                 -4.87965700   -1.21057800   -1.28777500
 F                 -3.23093500   -2.51516200   -0.75465400
 C                  2.55481900   -0.79086100   -1.32468000
 C                  3.35139100    0.21856500   -0.77302800
 C                  2.78119100    1.40007400   -0.27394300
 H                  4.42479000    0.07314700   -0.70012800
 O                  1.31325800   -0.78740500   -1.51189500
 O                  1.57003200    1.72297200   -0.24735100
 C                  3.21841300   -2.12649400   -1.70858600
 C                  3.71199300    2.45508700    0.35977000
 F                  2.88901800   -2.49127100   -2.94554700
 F                  4.55149400   -2.09629600   -1.61695300
 F                  2.77594900   -3.08755400   -0.86265500
 F                  3.51210900    3.64744200   -0.20302900
 F                  5.00798500    2.13955000    0.22018000
 F                  3.45747300    2.56123600    1.67145600
 N                 -0.14542000   -2.48753500    0.63054600
 H                  0.62082000   -2.97145900    0.17396100
 H                 -0.94323100   -2.37287400    0.01309000
 C                  0.21312700   -1.37392300    1.36274500
 C                  1.52873500   -1.22135200    1.85310300
 C                 -0.73304300   -0.36985500    1.67313100
 C                  1.87681600   -0.10794100    2.61234400
 H                  2.27388200   -1.98336900    1.61548500
 C                 -0.36612100    0.74681900    2.42992400
 H                 -1.76557500   -0.48569300    1.34136000
 C                  0.93884900    0.89017800    2.90139200
 H                  2.90584200   -0.00272900    2.96348700
 H                 -1.11031100    1.52145800    2.62594800
 H                  1.23019200    1.77470500    3.46884300
 C                 -1.40722700   -4.18178000    2.53035100
 H                 -1.41834800   -4.97778600    1.78086200
 C                 -2.60567500   -3.31780500    2.67128100
 H                 -2.33525200   -2.31628200    3.04840100
 H                 -3.14826100   -3.20253700    1.72040400
 H                 -3.32869600   -3.73827900    3.40336000
 C                 -0.27692800   -4.09954400    3.48689100
 H                 -0.57799600   -4.42354200    4.50585600
 H                  0.57621700   -4.72336200    3.18200700
 H                  0.07771700   -3.05718700    3.59673300

42
Coordinates of B_t-Bu
 Cu                -0.20952400   -0.72806300   -0.08820400
 C                 -1.74324400    1.77463100   -0.07540600
 C                 -2.98470100    1.10252300   -0.01299600
 C                 -3.05811400   -0.28704000   -0.00738800
 H                 -3.90256900    1.68143500    0.02364600
 O                 -0.60643200    1.26754600   -0.12493900
 O                 -2.11697200   -1.13201000   -0.04095100
 C                 -1.74337400    3.31883900   -0.09299800
 C                 -4.43655300   -0.96804400    0.04057300
 F                 -1.03974400    3.78555400    0.94249800
 F                 -1.17763400    3.76005400   -1.22062400
 F                 -2.97979400    3.83289200   -0.02037200
 F                 -4.60178500   -1.73484400   -1.04622200
 F                 -5.44789600   -0.09547700    0.09183600
 F                 -4.51472400   -1.76065500    1.11871900
 C                  2.32915200    0.08025500   -1.18215100
 C                  2.84729600    0.42474700    0.07359900
 C                  2.21562000    0.10669600    1.28947400
 H                  3.82189200    0.90218900    0.11152800
 O                  1.23611700   -0.47375500   -1.46207100
 O                  1.10349700   -0.43823700    1.47473000
 C                  3.22227600    0.29790400   -2.41990200
 C                  3.00272700    0.34709800    2.59442600
 F                  2.54683500    0.91529900   -3.38977300
 F                  4.32130300    1.01503000   -2.15404200
 F                  3.61772000   -0.90154900   -2.88524100
 F                  2.23872400    0.94906500    3.50615900
 F                  4.10292800    1.08959500    2.41478300
 F                  3.38758500   -0.84293200    3.09143200
 C                  0.18335200   -2.84091400   -0.05347800
 C                  1.67194800   -3.02780200   -0.04259200
 H                  2.15232500   -2.65882700   -0.95573500
 H                  2.14519300   -2.59083400    0.84462400
 H                  1.84560900   -4.12141900    0.00349300
 C                 -0.50072400   -3.18928300   -1.34151400
 H                 -0.38229500   -4.28216600   -1.48890300
 H                 -1.57386800   -2.96478900   -1.32269400
 H                 -0.01806800   -2.69663500   -2.19857100
 C                 -0.50911400   -3.17000000    1.23538800
 H                 -1.58278500   -2.95180200    1.20704000
 H                 -0.38427300   -4.25939200    1.40083600
 H                 -0.03559500   -2.65824200    2.08590600

56
Coordinates of TS1_t-Bu
 Cu                -1.14939400    0.36709800    0.03957800
 C                 -3.98743000   -0.32730200    0.37520100
 C                 -3.75523700   -1.70214800    0.12352300
 C                 -2.48564600   -2.21129000   -0.15419100
 H                 -4.59849000   -2.38612800    0.14832700
 O                 -3.16617900    0.60741400    0.39390100
 O                 -1.38759000   -1.60101200   -0.23080900
 C                 -5.44015200    0.11042000    0.67092500
 C                 -2.33043200   -3.71967900   -0.41273000
 F                 -5.51330900    0.67519900    1.88244500
 F                 -5.84247800    1.01218000   -0.23287100
 F                 -6.31352300   -0.91099100    0.64415000
 F                 -1.80280600   -3.92704600   -1.63514400
 F                 -3.47520100   -4.40558400   -0.34122900
 F                 -1.47404400   -4.25529600    0.47916300
 C                  0.21234800    2.70627800   -1.17977000
 C                  0.67007400    3.18572800    0.06063600
 C                  0.58805100    2.42783300    1.24185700
 H                  1.19984700    4.13373800    0.08814100
 O                 -0.43303200    1.66278700   -1.42382000
 O                  0.03207300    1.32089100    1.42476300
 C                  0.64608400    3.47683800   -2.44343900
 C                  1.39076200    2.92626600    2.46053800
 F                 -0.35684900    3.59800000   -3.31095300
 F                  1.12680700    4.70030200   -2.18515500
 F                  1.63411300    2.77785700   -3.05449500
 F                  0.70304100    2.78214600    3.59151100
 F                  1.76951600    4.20772800    2.36118000
 F                  2.51690900    2.18095600    2.56593500
 C                  1.67433600   -0.83697800   -0.62718200
 N                  3.34011200   -2.74245200   -1.19878100
 H                  2.76572200   -3.54743000   -0.96426500
 H                  3.47366500   -2.66103800   -2.20273500
 C                  4.48688400   -2.57061900   -0.42362500
 C                  5.53524700   -1.75098400   -0.88414900
 C                  4.56975100   -3.12809000    0.86594100
 C                  6.63709800   -1.49595500   -0.06733100
 H                  5.48746900   -1.32660300   -1.89068800
 C                  5.67486000   -2.86163700    1.67425900
 H                  3.77147000   -3.78244200    1.22493100
 C                  6.71185400   -2.04332400    1.21653900
 H                  7.44524600   -0.86313300   -0.44096900
 H                  5.72652800   -3.30406400    2.67162100
 H                  7.57484300   -1.83961700    1.85303400
 C                  0.97413200   -1.13177600   -1.89639000
 H                  0.29849500   -0.27755700   -2.09854800
 H                  1.68640500   -1.12163000   -2.73702900
 H                  0.37770400   -2.04843200   -1.86643700
 C                  1.40629400   -1.51515000    0.65742600
 H                  2.36418500   -1.76316800    1.14809300
 H                  0.93172800   -0.77904700    1.33309000
 H                  0.74976500   -2.38541300    0.56450700
 C                  2.63000700    0.29110600   -0.60073600
 H                  2.54600500    0.85853000    0.33623900
 H                  3.65598900   -0.12794800   -0.59268200
 H                  2.52999300    0.95579800   -1.46785000

56
Coordinates of TS2_t-Bu
 C                 -2.47890000    1.69958200   -0.73666000
 C                 -3.03723100    1.06000300    0.39724000
 C                 -2.36008300    0.09250500    1.13698200
 H                 -4.05430300    1.31044900    0.68393300
 C                  2.91682500    0.12083700   -1.12834000
 C                  2.42915500    1.79804300    0.60860600
 C                  3.32955600    1.12699000   -0.25702000
 H                  4.38668400    1.37145000   -0.20306300
 Cu                 0.08975400    0.24219300   -0.40962500
 O                  1.75025600   -0.30695600   -1.35297700
 O                  1.19987400    1.65214700    0.69852800
 O                 -1.18746900   -0.34704000    0.98315600
 O                 -1.34214500    1.56930800   -1.22144100
 C                 -3.41055400    2.62587500   -1.55092400
 C                 -3.09259500   -0.58709500    2.30816800
 C                  3.98567400   -0.64857600   -1.92262000
 C                  3.04371200    2.74341100    1.66504100
 F                 -2.78473300    3.74953700   -1.90000600
 F                 -3.78276000    1.98930800   -2.67958700
 F                 -4.53050000    2.96118500   -0.89177400
 F                 -3.25787300   -1.89866200    2.05384600
 F                 -2.35921600   -0.49056900    3.42900000
 F                 -4.29874700   -0.06656100    2.55784900
 F                  3.78006300   -0.53647200   -3.23624700
 F                  3.89732600   -1.96705800   -1.61204700
 F                  5.23554200   -0.25933000   -1.65764800
 F                  3.13120200    2.07874500    2.83481000
 F                  4.27927500    3.15371100    1.34072200
 F                  2.28387300    3.81819900    1.85474200
 N                  0.70226900   -3.01096800   -0.96824900
 H                  0.93116500   -3.98041600   -0.78977900
 C                 -0.61281900   -2.70442000   -1.25108200
 C                 -1.66099200   -3.47198400   -0.69798500
 C                 -0.94272300   -1.57765600   -2.04196000
 C                 -2.98640800   -3.10564200   -0.90203700
 H                 -1.42210700   -4.35472800   -0.10086400
 C                 -2.28260000   -1.23016600   -2.24424000
 H                 -0.15195700   -1.03927400   -2.56571500
 C                 -3.30823300   -1.97485200   -1.66512000
 H                 -3.78146600   -3.70334600   -0.45071900
 H                 -2.51622500   -0.35693900   -2.85462500
 H                 -4.35000200   -1.68481100   -1.81256100
 C                  1.39795200   -2.42988300    1.91399100
 H                  1.42144400   -2.46770500   -1.43621000
 C                  2.52944900   -3.29993200    1.50542300
 H                  3.22512200   -3.41145400    2.36349000
 H                  2.21151600   -4.30587400    1.20096700
 H                  3.12362600   -2.83917600    0.69927200
 C                  0.05253900   -2.95686000    2.18947700
 H                 -0.25990600   -2.70787500    3.22142300
 H                 -0.68734200   -2.42056800    1.55987400
 H                 -0.03445400   -4.03864800    2.02556900
 C                  1.70932400   -1.04322300    2.33295600
 H                  2.56110600   -0.61934800    1.78497100
 H                  0.83747900   -0.38008100    2.26739600
 H                  2.00935900   -1.06817000    3.40308900

56
Coordinates of TS4_t-Bu
 Cu                -0.32050800   -1.04603400    0.52284800
 C                 -3.05445900   -1.92454600    0.06257300
 C                 -3.62789700   -0.67343700    0.36437200
 C                 -2.83868800    0.44373100    0.64476400
 H                 -4.70916400   -0.56906600    0.35036800
 O                 -1.84107200   -2.22747500    0.03286200
 O                 -1.58194800    0.50321900    0.72796700
 C                 -3.99486700   -3.09529400   -0.29708000
 C                 -3.55062600    1.80166700    0.81220400
 F                 -3.79295700   -4.11603800    0.53984700
 F                 -5.28929100   -2.75036000   -0.22629200
 F                 -3.74570600   -3.51181800   -1.54172100
 F                 -2.87889600    2.59794400    1.64559400
 F                 -4.79983200    1.66927700    1.26674600
 F                 -3.61546600    2.42220500   -0.38424700
 C                  2.24714400   -0.36987300    1.58807200
 C                  2.93318500   -1.15788500    0.65893200
 C                  2.26293500   -1.98879400   -0.24982800
 H                  4.01576200   -1.09796000    0.61600500
 O                  1.00306700   -0.25918000    1.75348600
 O                  1.02582100   -2.17673100   -0.36257500
 C                  3.07644800    0.45366100    2.59314000
 C                  3.10641500   -2.82783700   -1.23139500
 F                  3.02966700   -0.12219100    3.80028200
 F                  4.36159300    0.56371100    2.23571200
 F                  2.58182300    1.69778900    2.71738800
 F                  3.06197700   -4.11895500   -0.88042000
 F                  4.39350100   -2.45073600   -1.25238200
 F                  2.62724200   -2.71911000   -2.47517800
 N                  0.60465900    2.52763400    0.45877400
 H                  1.06590800    2.83171200    1.30967100
 H                 -0.25439400    2.02101100    0.66640600
 C                  1.44206400    1.90506200   -0.45018800
 C                  2.82896900    2.16504400   -0.45800100
 C                  0.92994500    1.01328100   -1.41590700
 C                  3.66510800    1.54598200   -1.38532800
 H                  3.24487800    2.85248400    0.28180300
 C                  1.77736400    0.39022700   -2.33066100
 H                 -0.14326300    0.81739100   -1.44436700
 C                  3.15294900    0.64355700   -2.32236500
 H                  4.73702800    1.75735900   -1.35978700
 H                  1.35910500   -0.32270600   -3.04411500
 H                  3.81256300    0.13890500   -3.02999400
 C                 -0.67085100    4.38353600   -1.76925800
 C                  0.73058600    4.82903200   -1.97669800
 C                 -1.49176600    5.01995000   -0.70508300
 H                  0.77279800    5.66882300   -2.70392100
 H                  1.36402000    4.02376100   -2.37808300
 H                 -1.29624100    6.10412800   -0.62935000
 H                 -2.56960100    4.85441700   -0.84747700
 C                 -1.28011700    3.34371200   -2.63683400
 H                 -1.77875700    2.56734200   -2.02882100
 H                 -2.08478900    3.77559600   -3.26731700
 H                 -0.54600400    2.85944700   -3.29468500
 H                  1.18014300    5.19698300   -1.04103700
 H                 -1.22076700    4.58312800    0.27622900

47
Coordinates of TS1_Me_2
 C                 -0.99686900   -0.95308800    1.58183500
 C                 -2.20956200   -1.30731000    0.95287400
 C                 -2.41948100   -1.17919000   -0.42215400
 H                 -3.02439100   -1.67619200    1.56847000
 C                  2.66447500    1.22036600   -0.11494100
 C                  2.93414800   -1.13531700   -0.76144100
 C                  3.39192800    0.03849000   -0.10426300
 H                  4.33454200    0.00763400    0.43427100
 Cu                 0.14458500    0.00264900   -0.94107400
 O                  1.55082200    1.44729100   -0.67925000
 O                  1.87984800   -1.28861800   -1.39877400
 O                 -1.62459500   -0.77437400   -1.31256700
 O                  0.04326400   -0.50331000    1.06263300
 C                 -0.93402800   -1.05593800    3.12140100
 C                 -3.78878100   -1.59933800   -0.99054600
 C                  3.20605200    2.44550100    0.63490200
 C                  3.83071600   -2.39357900   -0.69174400
 F                  0.19100800   -1.65216700    3.51338500
 F                 -0.95075500    0.18563800    3.64738000
 F                 -1.96868600   -1.72827800    3.64683200
 F                 -4.25233800   -0.66424800   -1.83484000
 F                 -3.67089100   -2.74376300   -1.67608800
 F                 -4.71475900   -1.78246400   -0.03888700
 F                  2.34715100    2.80010000    1.60656100
 F                  3.31284800    3.48844700   -0.20589600
 F                  4.40199000    2.24314800    1.19559000
 F                  4.16763700   -2.78280100   -1.92843500
 F                  4.96571100   -2.19220000   -0.00318700
 F                  3.16755200   -3.39611700   -0.10569300
 N                 -0.59682500    2.42887800   -1.88958800
 H                 -0.78941400    3.02851600   -2.68911600
 C                 -1.65425600    2.36800800   -0.95232300
 C                 -2.98029100    2.31873000   -1.40239500
 C                 -1.36625600    2.28264700    0.41985900
 C                 -4.01745000    2.18965100   -0.48125600
 H                 -3.19510300    2.35467500   -2.47309200
 C                 -2.41267700    2.14701600    1.33034000
 H                 -0.33143100    2.30900800    0.76334200
 C                 -3.73746400    2.09928700    0.88589000
 H                 -5.04866000    2.13805100   -0.83536000
 H                 -2.18339500    2.05767100    2.39320300
 H                 -4.55143500    1.98099900    1.60383200
 C                 -0.05471600    0.72491200   -3.09349000
 H                 -1.08157100    0.42444000   -3.30271500
 H                  0.37109200    1.49937100   -3.73376200
 H                  0.66165300   -0.09462500   -2.94165900
 H                  0.32707000    2.60081100   -1.47130800
