Mechanism of Aucl3-Catalyzed Cyclization of 1-(Indol-2-Yl)-3-Alkyn-1-Ols : a DFT Study

Electronic Supplementary Material

Mechanism of AuCl3-Catalyzed Cyclization of 1-(Indol-2-yl)-3-alkyn-1-ols: A DFT Study

Jingna Shao, Rongxing He, Wei Shen, Ming Li

College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China

Captions

1. TableS1Calculated and experimental geometrical parameters of the cycloaddition product 3

2. Fig. S1 Comparision of the relative free energies for the complex and the transition states for the pathway AgOTf-catalyzed cycloaddition of 2 (without considering ligand OTf- as assisted catalyst) at B3LYP (black) and B97D (red) level

3. Fig.S2DFT computed energy surface for the water-assisted hydrogen shift process

4. Fig. S3DFT optimized structures of the species in Ag(I)-catalyzed cyclization of 2 for the water-assisted hydrogen shift process(bond lengths inÅ)

5. Fig. S4Intrinsic reaction coordination of Ta1

6. Fig. S5Intrinsic reaction coordination of Ta2

7. Fig. S6Intrinsic reaction coordination of Ta3

8. Fig. S7Intrinsic reaction coordination of Ta4

9. Fig. S8Intrinsic reaction coordination of Ta5

10.Fig. S9Intrinsic reaction coordination of Ta6

11. Fig. S10Intrinsic reaction coordination of Ta8

12. Fig. S11Intrinsic reaction coordination of Ta9

13. Fig. S12Intrinsic reaction coordination of Ta10

14. Fig. S13Intrinsic reaction coordination ofTa11

15. Fig. S14Intrinsic reaction coordination of Tb1

16. Fig. S15Intrinsic reaction coordination of Tb2

17. Fig. S16Intrinsic reaction coordination of Tc1

18. Fig. S17Intrinsic reaction coordination of Tc2

19. Fig. S18Intrinsic reaction coordination of Tc3

20. Fig. S19Intrinsic reaction coordination of Td1

21. Cartesian coordianates of intermediates and transition statesgiven in Fig.3

22. Cartesian coordianates of intermediates and transition statesgiven in Fig.5

23. Cartesian coordianates of intermediates and transition statesgiven in Fig.8

24. Cartesian coordianates of intermediates and transition statesgiven in Fig.9

1. Table S1 Calculated and experimental geometrical parameters of the cycloaddition product 3

3

bond / rb3lypa / rexptb / Δrc / Δrd
C1-C2 / 1.39827 / 1.38509 / 0.01318 / 0.95％
C2-C3 / 1.40836 / 1.39240 / 0.01596 / 1.15％
C3-C4 / 1.39370 / 1.38283 / 0.01087 / 0.79％
C4-C5 / 1.39824 / 1.38770 / 0.01054 / 0.76％
C5-C6 / 1.42168 / 1.41135 / 0.01033 / 0.73％
C6-C1 / 1.41287 / 1.41661 / 0.00374 / 0.26％

a Calculated values. b Experimental values [ref. 20]. cThe difference between theory and experiment. d Relative errors.

Fig. S1 Comparision of the relative free energies for the complex and the transition states for the pathway AgOTf-catalyzed cycloaddition of 2 (without considering ligand OTf- as assisted catalyst) at B3LYP (black) and B97D (red) level

Fig. S2 DFT computed energy surface for the water-assisted hydrogen shift process

Md4 Td3 Md5

Fig. S3 DFT optimized structures of the species in Ag(I)-catalyzed cyclization of 2 for the water-assisted hydrogen shift process(bond lengths inÅ)

Fig.S4 Intrinsic reaction coordination of Ta1

Fig.S5 Intrinsic reaction coordination of Ta2

Fig.S6 Intrinsic reaction coordination of Ta3

Fig.S7 Intrinsic reaction coordination of Ta4

Fig.S8 Intrinsic reaction coordination of Ta5

Fig.S9 Intrinsic reaction coordination of Ta7

Fig.S10 Intrinsic reaction coordination of Ta8

Fig.S11 Intrinsic reaction coordination of Ta9

Fig. S12 Intrinsic reaction coordination of Ta10

Fig. S13 Intrinsic reaction coordination of Ta11

Fig. S14 Intrinsic reaction coordination of Tb1

Fig. S15 Intrinsic reaction coordination of Tb2

Fig. S16 Intrinsic reaction coordination of Tc1

Fig. S17 Intrinsic reaction coordination of Tc2

Fig. S18 Intrinsic reaction coordination of Tc3

Fig. S19 Intrinsic reaction coordination of Td1

21. Cartesian coordianates of intermediates and transition statesgiven in Fig.3

2

C -2.06349278 -2.72023432 -1.19462209

C -2.95736695 -3.50956189 -0.48279992

C -1.91664353 -1.36683171 -0.84434777

C -3.71598953 -2.97157785 0.57646045

C -2.68791565 -0.84373858 0.22991611

C -3.59207452 -1.63699359 0.94791131

C -1.12525562 -0.28418878 -1.34526641

C -1.41967533 0.82977390 -0.59503088

N -2.37579452 0.50065683 0.36836273

C 2.36187913 0.83265022 -0.06590501

C 1.43861892 1.61393887 0.01981282

C 0.33649326 2.57048911 0.14347766

C -0.86382446 2.21764038 -0.78482973

C 3.42528820 -0.11706058 -0.16420248

C 4.76624252 0.30495620 -0.24307657

C 3.14495251 -1.49751612 -0.18174122

C 5.79510519 -0.62932926 -0.33533432

C 4.17954781 -2.42502037 -0.27476462

C 5.50696337 -1.99608417 -0.35135197

C 0.81126336 4.01711727 -0.10667339

O -0.41811063 2.39557820 -2.12225422

H -1.48431157 -3.14031609 -2.01314629

H -3.07761158 -4.55740803 -0.74432775

H -4.40982863 -3.61113164 1.11529613

H -4.18130062 -1.23357147 1.76637191

H -0.05076699 2.51457600 1.17198894

H -1.64811313 2.96014814 -0.55411969

H 4.98725471 1.36797997 -0.23160721

H 2.11150662 -1.82538985 -0.12316354

H 6.82568260 -0.28935857 -0.39550976

H 3.94898091 -3.48706895 -0.28716211

H 6.31196982 -2.72247404 -0.42353495

H 1.18586697 4.12228268 -1.12706225

H 1.61108288 4.28196968 0.59131373

H -0.01825753 4.72031284 0.03401203

H -1.08285700 1.98929542 -2.70078274

H -0.40478146 -0.31602749 -2.15035871

C -2.94101649 1.36052368 1.40120212

C -2.32437872 1.14197653 2.78781700

H -4.02147559 1.17630625 1.43693565

H -2.81468936 2.40069560 1.08952247

H -1.25078760 1.35626616 2.78190266

H -2.45659767 0.10686102 3.11680628

H -2.80398135 1.80028836 3.52116560

AuCl3

Au 0.00033400 -0.23642800 -0.00042800

Cl -0.00255800 2.07983800 0.00019700

Cl 2.31961200 -0.48923900 0.00089600

Cl -2.31860600 -0.49190400 0.00089600

Ma

C -4.90715300 1.40973000 0.21439700

C -5.86556900 1.21873700 -0.77261900

C -4.01552100 0.36295800 0.50974800

C -5.95320400 -0.00291000 -1.47092200

C -4.11423900 -0.85890600 -0.21174600

C -5.08271200 -1.05540300 -1.20353900

C -2.94581000 0.19906000 1.44487200

C -2.43363400 -1.07235200 1.27171900

N -3.13837400 -1.72408100 0.26805200

C -0.05570600 0.75595900 0.47096600

C 0.38899600 -0.39290800 0.71500100

C 0.05864500 -1.72971100 1.29851200

C -1.30181800 -1.68549200 2.05256000

C -0.35308600 2.09213900 0.15099400

C -1.08905900 2.39734300 -1.01957000

C 0.09557300 3.13305700 1.00021000

C -1.37098700 3.72144300 -1.32606100

C -0.18957800 4.45255600 0.67485400

C -0.92232200 4.74539900 -0.48203400

C 1.17286800 -2.28899800 2.20388000

O -1.08314800 -0.96108000 3.25180200

H -4.84738900 2.35045400 0.75541300

H -6.56161400 2.01815800 -1.01064100

H -6.71518600 -0.12656900 -2.23533200

H -5.16144900 -1.99065500 -1.74905400

H -0.06125600 -2.40351300 0.44079800

H -1.53679700 -2.73864900 2.28525500

H -1.42192700 1.58865400 -1.66092800

H 0.67964500 2.87918600 1.87820700

H -1.93439800 3.96172700 -2.22227300

H 0.16144100 5.25602100 1.31499800

H -1.14137900 5.78013300 -0.73091200

H 1.41235200 -1.58974500 3.00633400

H 2.08148400 -2.48346000 1.62705500

H 0.84216400 -3.23449100 2.64741300

H -1.93619200 -0.88314700 3.70804000

H -2.59746700 0.91680400 2.17325700

C -2.92060100 -3.07495800 -0.24919800

C -2.23871300 -3.10873100 -1.62135200

H -3.89626900 -3.57342400 -0.29576800

H -2.32682500 -3.62579000 0.48508700

H -1.25480900 -2.63011200 -1.59774400

H -2.84277300 -2.59327200 -2.37420800

H -2.10893100 -4.14800300 -1.94329800

Au 2.32134900 -0.21015700 -0.28997200

Cl 1.32766900 -1.37190100 -2.12576900

Cl 4.45736900 -0.24168400 -1.33356200

Cl 3.19593500 0.92659900 1.61293600

Ta1

C -4.26050100 1.55653000 0.59675900

C -5.25593000 1.70497700 -0.36588600

C -3.56099500 0.34424900 0.65883400

C -5.55837000 0.66423100 -1.26148900

C -3.87920600 -0.69113600 -0.25315100

C -4.87407200 -0.55053600 -1.22142100

C -2.49556800 -0.15281800 1.49305600

C -2.26232200 -1.47909600 1.09441000

N -3.05801500 -1.79354500 0.03296700

C -0.43358900 0.40653200 0.60943300

C 0.34194600 -0.61968400 0.61468200

C 0.17366100 -2.07443600 0.94383900

C -1.17847100 -2.32877300 1.67929200

C -0.63141900 1.79873000 0.34840100

C -0.33150100 2.75026200 1.34743700

C -1.09358600 2.23010700 -0.91314300

C -0.48247000 4.10616700 1.07903800

C -1.23778900 3.58976300 -1.17031900

C -0.93603500 4.52629800 -0.17664100

C 1.34654200 -2.68921500 1.72960600

O -0.98967400 -2.00286200 3.04750600

H -4.02636200 2.36411300 1.28398700

H -5.80795000 2.63806600 -0.42856200

H -6.33998800 0.80700300 -2.00188700

H -5.11596800 -1.34657600 -1.91822400

H 0.11201700 -2.58629100 -0.02587000

H -1.40515100 -3.39984600 1.56758000

H 0.05275900 2.40923800 2.30296700

H -1.30558200 1.49230100 -1.67970100

H -0.23245700 4.83833700 1.84106900

H -1.57716600 3.92112300 -2.14711900

H -1.04539400 5.58734000 -0.38354600

H 1.54915200 -2.12466300 2.64072700

H 2.25186200 -2.69859500 1.11683500

H 1.10853700 -3.72366700 2.00107600

H -1.81028500 -2.20276100 3.52498600

H -2.16430900 0.25672200 2.43571000

C -3.00404900 -3.00348100 -0.79505100

C -2.29664100 -2.79064500 -2.13764500

H -4.03594400 -3.33853200 -0.94813100

H -2.50266700 -3.78123400 -0.21406600

H -1.26858000 -2.43969200 -2.00489100

H -2.82482300 -2.05464500 -2.75118900

H -2.27154600 -3.73671100 -2.68901700

Au 2.20112400 -0.09869200 -0.25870600

Cl 2.89730100 0.79328400 1.83791100

Cl 4.31651700 0.38789400 -1.27569700

Cl 1.34834300 -1.08087100 -2.27374600

Ma1

C -3.62233100 2.05463300 0.30659800

C -4.67330800 2.32061300 -0.57831000

C -3.20140500 0.73747000 0.45894500

C -5.29402100 1.29427200 -1.30052800

C -3.84138300 -0.27076200 -0.26984000

C -4.88479000 -0.03421600 -1.15729300

C -2.12017900 0.09799000 1.29569200

C -2.33674700 -1.34669800 1.01880400

N -3.25279700 -1.52672000 0.09322600

C -0.65036500 0.37667100 0.78171900

C 0.22188100 -0.62594100 0.61980000

C -0.02135300 -2.09117700 0.90374300

C -1.39665400 -2.33580100 1.61042700

C -0.37502300 1.81476400 0.50381600

C -0.36867400 2.73738900 1.56249000

C -0.13271800 2.27174500 -0.80040400

C -0.11656700 4.08815100 1.32312800

C 0.12412100 3.62367700 -1.03604700

C 0.12897700 4.53438200 0.02163400

C 1.09838900 -2.77816100 1.70913700

O -1.26176100 -2.07263000 2.99928100

H -3.13625500 2.85866600 0.84799400

H -5.00962800 3.34427500 -0.71171500

H -6.10375300 1.52966400 -1.98418000

H -5.36450900 -0.82916500 -1.71823600

H -0.08837400 -2.58943700 -0.07306300

H -1.69726600 -3.37627700 1.43473300

H -0.52514200 2.38914400 2.58060400

H -0.12966600 1.56238900 -1.62254200

H -0.09245500 4.78809600 2.15403400

H 0.32668800 3.96106900 -2.04859700

H 0.33466400 5.58506500 -0.16390100

H 1.30644600 -2.23911700 2.63429600

H 2.01551200 -2.80651200 1.11543100

H 0.81514300 -3.80950200 1.95053100

H -2.02490000 -2.44830600 3.46561700

H -2.17959100 0.33591400 2.36381700

C -3.56355100 -2.78353200 -0.61531000

C -2.89643500 -2.84363600 -1.99336800

H -4.65309300 -2.84249300 -0.69306100

H -3.23469200 -3.60872300 0.01885800

H -1.80953700 -2.73906100 -1.92024200

H -3.26512700 -2.05105800 -2.65019300

H -3.12573700 -3.80812800 -2.45746400

Au 2.04501600 -0.27019600 -0.27720600

Cl 2.88634500 0.45702900 1.82693900

Cl 4.15389500 0.10588700 -1.40325200

Cl 0.98808400 -1.13020400 -2.27423200

Ta2

C -3.48166700 2.25223400 -0.06827700

C -4.76558500 2.66768800 -0.40452300

C -3.23662400 0.87966800 0.09107300

C -5.81128400 1.74475000 -0.59296600

C -4.30227200 -0.03288100 -0.12330700

C -5.59546700 0.37765100 -0.45902700

C -2.05173600 0.08370100 0.42032500

C -2.50087200 -1.25690700 0.34252100

N -3.82397900 -1.33932600 0.07393600

C -0.58349000 0.38211700 0.26976700

C 0.27489800 -0.65467100 0.20830500

C -0.16332600 -2.10867700 0.33066100

C -1.55229200 -2.22253600 0.96148700

C -0.17673300 1.81471100 0.17705200

C -0.32757300 2.67479300 1.27548800

C 0.36312900 2.31983300 -1.01504200

C 0.05211800 4.01380600 1.18408300

C 0.74695700 3.65967300 -1.10249200

C 0.58908100 4.50973400 -0.00705900

C 0.83356300 -3.02410200 1.06666700

O -1.42874600 -1.56435000 2.34989400

H -2.68526100 2.97222200 0.07514400

H -4.96605800 3.72789500 -0.52629100

H -6.80255100 2.10370200 -0.85324300

H -6.40070900 -0.33304900 -0.61596600

H -0.27053900 -2.48207400 -0.70283400

H -1.88946400 -3.25035500 1.10037900

H -0.72195000 2.28812400 2.21194200

H 0.49307600 1.65556000 -1.86412200

H -0.05513900 4.66500500 2.04747300

H 1.17438200 4.03439600 -2.02821900

H 0.89308600 5.55068300 -0.07536900

H 0.41730400 -4.03363600 1.17745800

H 1.08146600 -2.62028900 2.05107200

H 1.76074200 -3.10635700 0.49523200

H -2.10621400 -1.92301700 2.95649800

H -1.86557000 -0.47571000 1.82360700

C -4.63530200 -2.55808000 -0.01135000

C -4.81893300 -3.04361300 -1.45174800

H -5.60036200 -2.34494200 0.45901100

H -4.14768600 -3.32865400 0.59325000

H -3.85471700 -3.28643600 -1.90907300

H -5.30533300 -2.28110100 -2.06700800

H -5.44274400 -3.94343100 -1.46122600

Au 2.27300300 -0.37699800 -0.16809700

Cl 2.54327100 0.08978300 2.15984900

Cl 4.62280900 -0.06367800 -0.64136900

Cl 1.76246500 -1.01369000 -2.42875000

Ma2

C 3.71253700 2.06217700 -0.05359800

C 5.03782200 2.45515800 -0.04350100

C 3.41008400 0.68225000 -0.12330800

C 6.07625800 1.49709700 -0.10255300

C 4.47762800 -0.27111400 -0.18015000

C 5.81956700 0.13465300 -0.16869500

C 2.19030800 -0.05908800 -0.14011100

C 2.57358700 -1.46088400 -0.19254200

N 3.96576800 -1.54699000 -0.24186500

C 0.82266700 0.33017700 -0.08964200

C -0.13393900 -0.66512700 -0.07536800

C 0.20384800 -2.11724600 -0.12063500

C 1.64945500 -2.45112300 -0.17497700

C 0.45774700 1.78056500 -0.02230000

C 0.47823500 2.57039900 -1.18083400

C 0.09451000 2.36070600 1.20161800

C 0.14798400 3.92403700 -1.11335900

C -0.23481100 3.71622900 1.26446500

C -0.20527300 4.49993700 0.10970000

C -0.57421600 -2.91683500 -1.22001600

O -3.88834700 -2.52808000 -1.13379500

H 2.91554800 2.79361800 -0.01025500

H 5.28901500 3.50941900 0.01149200

H 7.10829100 1.83676500 -0.09214300

H 6.63210300 -0.58305800 -0.20340000

H -0.17560600 -2.51289300 0.84349500

H 1.92343500 -3.50221800 -0.20522000

H 0.73215100 2.11807200 -2.13480800

H 0.05024700 1.74565800 2.09555100

H 0.15325300 4.52468300 -2.01858200

H -0.52362800 4.15408600 2.21563800

H -0.46958500 5.55262100 0.15915700

H -0.33048700 -2.52577500 -2.21098400

H -1.65340000 -2.83908000 -1.06186500

H -0.28596100 -3.97179000 -1.16826700

H -4.35372800 -2.01624000 -0.44725300

H -3.74217300 -1.85357100 -1.81937600

C 4.73927300 -2.78541300 -0.23984700

C 5.06271700 -3.30041600 1.16629800

H 5.65657000 -2.60185700 -0.80788800

H 4.17111700 -3.52979700 -0.80661100

H 4.14829500 -3.50190400 1.73342700

H 5.65557800 -2.57000500 1.72609300

H 5.63707600 -4.23069200 1.10097200

Au -2.10697800 -0.19947500 0.14302500

Cl -2.18664000 0.24455700 -2.21455800

Cl -4.45250200 0.33535800 0.44498500

Cl -1.80653000 -0.76231300 2.44965700

Ma3

C 3.45040800 2.19749300 0.09548700

C 4.74853700 2.67062600 0.15212800

C 3.23616700 0.80821000 -0.05482900

C 5.84489500 1.78327800 0.05930400

C 4.36095600 -0.07303400 -0.14406600

C 5.67436600 0.41304400 -0.08681100

C 2.06378100 -0.00417500 -0.13116100

C 2.53459400 -1.37677400 -0.24849400

N 3.92959700 -1.37368800 -0.28209900

C 0.67635000 0.29895500 -0.08971800

C -0.22125200 -0.75165900 -0.13401200

C 0.21153500 -2.17770700 -0.20868400

C 1.67491300 -2.42232400 -0.29129000

C 0.21682100 1.71864000 0.02459100

C 0.22834200 2.56072700 -1.09668100

C -0.23609800 2.21423400 1.25563700

C -0.19636500 3.88454600 -0.98361100

C -0.66000000 3.54017900 1.36403300

C -0.63721700 4.37739900 0.24734900

C -0.55776400 -3.02605000 -1.26596800

H 2.60836700 2.87449700 0.16387300

H 4.93222200 3.73363700 0.26970700

H 6.85362700 2.18421200 0.10714200

H 6.53068300 -0.25008200 -0.14626200

H -0.10799600 -2.57819200 0.77798300

H 2.01479300 -3.45149200 -0.36882400

H 0.54853700 2.17070700 -2.05822700

H -0.27646700 1.55432700 2.11711900

H -0.19737000 4.52588300 -1.86050800

H -1.01778700 3.91226700 2.31972600

H -0.97531600 5.40650700 0.33144000

H -0.38819500 -2.63009100 -2.26963600

H -1.63046300 -2.99770000 -1.06654100

H -0.21969600 -4.06627400 -1.22128000

C 4.77820400 -2.56117100 -0.31914000

C 5.11168500 -3.11623000 1.06941000

H 5.69090900 -2.29760400 -0.86251700

H 4.26601700 -3.31366300 -0.92713400

H 4.20306400 -3.39998500 1.61001400

H 5.64721200 -2.37482300 1.67095100

H 5.74575000 -4.00428300 0.97512900

Au -2.22941600 -0.42025900 0.03415100

Cl -2.21744100 0.04138200 -2.31191600

Cl -4.59336300 -0.04275500 0.23840400

Cl -1.97909700 -1.05338100 2.33432400

Ta3

C 3.55363800 2.18940900 0.19754300

C 4.87181200 2.62900000 0.24548800

C 3.29934100 0.82382900 -0.00765100

C 5.93814900 1.72671900 0.08779100

C 4.39054100 -0.07221400 -0.15423800

C 5.71620400 0.36630300 -0.11220800

C 2.09205900 0.02269000 -0.09568400

C 2.53581900 -1.34549900 -0.26886800

N 3.91088200 -1.37052300 -0.32748300

C 0.73225700 0.32257800 -0.01977800

C -0.20948500 -0.75022500 -0.09155500

C 0.24849600 -2.12789500 -0.21110300

C 1.65026000 -2.39774200 -0.32746900

C 0.24180600 1.72493400 0.10211300

C 0.41496300 2.62492000 -0.96041500

C -0.41500600 2.15197600 1.26663100

C -0.05516500 3.93338800 -0.85581300

C -0.87802000 3.46480600 1.36833000

C -0.69892300 4.35676000 0.30982400

C -0.73900800 -3.24885100 -0.48418300

H 2.73568400 2.88955900 0.31400600

H 5.08071100 3.68213100 0.40560600

H 6.95948600 2.09484900 0.12632000

H 6.54859300 -0.32118300 -0.22179900

H 0.01977500 -1.66066100 0.94270700

H 1.97616300 -3.42417900 -0.45366600

H 0.89797900 2.29006800 -1.87355700

H -0.57073300 1.45566100 2.08504400

H 0.06945700 4.61768300 -1.69027600

H -1.38681100 3.78384700 2.27322500

H -1.06989800 5.37489900 0.38721300

H -1.12172100 -3.14815700 -1.50536800

H -1.59191100 -3.21311000 0.19789800

H -0.25198800 -4.22273800 -0.38085700

C 4.73635000 -2.56908300 -0.44499800

C 5.11521600 -3.18019300 0.90774800

H 5.63138800 -2.29755000 -1.01324500

H 4.18983200 -3.29078900 -1.05999000

H 4.22366000 -3.47518300 1.47050600

H 5.68066500 -2.46705300 1.51589700

H 5.73535100 -4.07030300 0.75664000

Au -2.23541500 -0.39980800 -0.02594500

Cl -2.08578700 0.03081400 -2.36438200

Cl -4.58981900 0.01785600 0.04254400

Cl -2.13509600 -1.06590300 2.28399600

Ma4

C 3.32082500 2.15931500 -0.44653600

C 4.58953200 2.39976800 -0.97477300

C 2.95350400 0.84609000 -0.13266100

C 5.49239400 1.35048400 -1.19559000

C 3.88601100 -0.19533400 -0.35271400

C 5.15364200 0.03297500 -0.88358800

C 1.76480400 0.21680700 0.43499900

C 2.07293800 -1.18682300 0.55011500

N 3.31749300 -1.41456300 0.05718200

C 0.52901900 0.66809900 0.86128100

C -0.40851400 -0.30391500 1.39420500

C -0.01483400 -1.68517000 1.61662300

C 1.20281100 -2.12189700 1.14956400

C 0.08989900 2.08429900 0.76549400

C 0.03081400 2.72455100 -0.48389700

C -0.32583300 2.77957000 1.91161700

C -0.42748400 4.03817300 -0.57857400

C -0.76796500 4.09868700 1.81414200

C -0.82141600 4.72968600 0.56985000

C -0.92893900 -2.59530900 2.39563800

H 2.63209600 2.97986900 -0.28529200

H 4.88025800 3.41668900 -1.22071800

H 6.47276100 1.56240000 -1.61210700

H 5.85987900 -0.77478600 -1.04621700

H -1.16909700 0.09493900 2.06152000

H 1.49770800 -3.15870700 1.27284200

H 0.31219600 2.17498100 -1.37743500

H -0.28874800 2.29161300 2.88182700

H -0.48818800 4.51645200 -1.55199000

H -1.07864900 4.62951600 2.70951000

H -1.17872000 5.75277500 0.49354100

H -1.98131800 -2.40349300 2.16832700

H -0.79685200 -2.42337800 3.47279400

H -0.70804300 -3.64779000 2.19502400

C 3.99066800 -2.71042800 -0.01430500

C 4.85306700 -3.00861500 1.21603500

H 4.59679600 -2.71156100 -0.92507600

H 3.22230400 -3.47587400 -0.15146900

H 4.24451700 -3.03809700 2.12569300

H 5.62784100 -2.24684300 1.34905600

H 5.34370000 -3.98084300 1.09965000

Au -1.91715300 -0.54700700 -0.33078600

Cl -0.23971800 -1.08956800 -1.93662800

Cl -3.57722300 -0.73064700 -2.04188500

Cl -3.60526500 -0.08381000 1.29444000

Ta4

C -2.52299700 -1.24142500 0.29540800

N -3.87279200 -1.27012200 0.13616800

C -0.54945300 0.38579700 0.26373800

C 0.29634000 -0.69127800 0.13815100

C -0.21391100 -2.10941400 0.02370400

C -1.59268200 -2.35965500 0.66955600

C -0.13850900 1.82327000 0.22543100

C -0.12921900 2.60441000 1.38924700

C 0.23322200 2.39930600 -0.99801800

C 0.23794100 3.94853100 1.32980800

C 0.60789200 3.74261900 -1.05132600

C 0.60515800 4.51961700 0.10876400

C 0.79053900 -3.19485900 0.45275700

O -1.41245000 -2.37155300 2.08864000

H -2.62481600 3.01041900 -0.02125100

H -4.93197300 3.82666200 -0.39997600

H -6.83274600 2.25008200 -0.54524900

H -6.47799000 -0.19327900 -0.32574100

H -0.36865500 -2.20190000 -1.06883500

H -1.95991500 -3.33281200 0.31676500

H -0.38340300 2.15495600 2.34603400

H 0.25198400 1.78852400 -1.89544000

H 0.25311100 4.54338300 2.23850200

H 0.90779100 4.17764600 -2.00018400

H 0.90082300 5.56410900 0.06473100

H 1.09873700 -3.04971600 1.48983100

H 1.67750400 -3.16654400 -0.18482300

H 0.33483200 -4.18665100 0.35511000

H -2.23737200 -2.65610700 2.51294700

H -1.30217800 0.16534700 1.29710100

C -4.71634000 -2.46587200 0.05817400

C -4.96130500 -2.93082700 -1.37994800

H -5.65987200 -2.23256100 0.56080400

H -4.23456200 -3.25567900 0.64144200

H -4.02064800 -3.19908000 -1.87143400

H -5.44314800 -2.14652500 -1.97136500

H -5.61257500 -3.81114900 -1.37932900

Au 2.29138300 -0.36652100 -0.13457100

Cl 2.45695300 -0.19309500 2.24187900

Cl 4.63828200 0.00862400 -0.47070700

Cl 1.86048100 -0.68474400 -2.47695700

Ma5

C 3.45121000 2.28885800 -0.56214400

C 4.75405000 2.76734600 -0.55359400

C 3.22974800 0.91142700 -0.37363200

C 5.84968500 1.90176800 -0.35718900

C 4.35121200 0.05128000 -0.19184200

C 5.66508500 0.53737200 -0.17179200

C 2.06715700 0.06462600 -0.32121600

C 2.50707400 -1.22142000 -0.13048600

N 3.89119900 -1.25298700 -0.06494100

C 0.60544100 0.36690100 -0.52092500

C -0.30515400 -0.71098200 -0.07257400

C 0.20008500 -2.03090100 0.34829900

C 1.60768500 -2.41072000 -0.17096300

C 0.15259300 1.77086400 -0.11231400

C -0.44295500 2.63103500 -1.04141500

C 0.34275900 2.20050000 1.20722800

C -0.83985100 3.91309100 -0.65503400

C -0.05379100 3.48115100 1.58934900

C -0.64475500 4.33988200 0.65938300

C -0.79282900 -3.20391500 0.25504600

O 1.41248100 -2.89871500 -1.50303400

H 2.61686100 2.96496700 -0.71305800

H 4.93492400 3.82840300 -0.69927200

H 6.85718700 2.30784700 -0.35095900

H 6.51399400 -0.12271900 -0.02029800

H 0.31838700 -1.76757900 1.42828800

H 1.97909900 -3.22303000 0.47187700

H -0.61082400 2.29596500 -2.06124800

H 0.80184800 1.53586100 1.93295000

H -1.30412800 4.57284700 -1.38215600

H 0.09227900 3.80437500 2.61591900

H -0.95661300 5.33600100 0.96023000

H -1.09449200 -3.36003400 -0.78264000

H -1.67937300 -3.01632900 0.86497000

H -0.31246000 -4.11753300 0.61835700

H 2.26870300 -2.89865300 -1.95864700

H 0.36052000 0.26330700 -1.60822800

C 4.72156900 -2.40815500 0.26405000

C 5.00556000 -2.55011700 1.76296300

H 5.65694900 -2.31241400 -0.29696900

H 4.22261000 -3.30533400 -0.11656600

H 4.07777700 -2.69088100 2.32764600

H 5.50735500 -1.65851000 2.15142600

H 5.65168300 -3.41614900 1.94382700

Au -2.28780800 -0.33545200 0.00604800

Cl -2.25355700 -0.51919800 -2.38351900

Cl -4.62922300 0.09879200 0.08114200

Cl -2.07563800 -0.32655800 2.39463700

Ta5

C -3.45311700 2.33223400 -0.11454900

C -4.75741900 2.79703400 -0.21779400

C -3.23066800 0.94753900 0.00379500

C -5.85417200 1.91220600 -0.20958500

C -4.35372500 0.07023400 0.00787900

C -5.66817400 0.53978800 -0.10091500

C -2.07170900 0.09767400 0.11566000

C -2.52408700 -1.20314100 0.17571600

N -3.89501300 -1.23661900 0.13288600

C -0.61849900 0.38167700 0.24457400

C 0.29432200 -0.68678300 -0.04050600

C -0.23336400 -2.07032400 -0.27020000

C -1.61440700 -2.36789900 0.38338000

C -0.15284200 1.81703500 0.16848000

C 0.26256200 2.34910900 -1.05917000

C -0.18138000 2.63122300 1.30726600

C 0.64590300 3.68851600 -1.14162800

C 0.20894800 3.96722400 1.22074900

C 0.62016200 4.49800000 -0.00433500

C 0.77410000 -3.20202700 -0.00858600

O -1.52217700 -2.57601600 1.79171000

H -2.62185700 3.02740400 -0.12451400

H -4.93708800 3.86446200 -0.30789700

H -6.86218400 2.30816400 -0.29308800

H -6.51612700 -0.13837400 -0.10372600

H -0.42223400 -2.01531600 -1.36125400

H -2.00272600 -3.27132500 -0.10989200

H 0.30116100 1.71540900 -1.93968400

H -0.50052200 2.21928800 2.26066600

H 0.97360000 4.09351500 -2.09449000

H 0.19676300 4.58999100 2.11044200

H 0.92702700 5.53799400 -0.07026200

H 1.14304300 -3.17365300 1.02167600

H 1.63667200 -3.11532100 -0.67352800

H 0.30610900 -4.17541300 -0.19726900

H -0.95391600 -3.34722000 1.95481700

H -0.25669700 -0.03374700 1.30008800

C -4.73392100 -2.43110700 0.19989200

C -5.09554400 -2.99810900 -1.17649000

H -5.63828300 -2.16366400 0.75519300

H -4.20562700 -3.17158800 0.80700300

H -4.19957700 -3.30480600 -1.72690900

H -5.62522000 -2.25496900 -1.78076900

H -5.74322800 -3.87428200 -1.06272100

Au 2.30234200 -0.35194400 -0.07034200

Cl 2.10273300 -0.56357900 -2.45300700

Cl 4.65727500 0.01690500 -0.15922500

Cl 2.23884800 -0.31621800 2.31973100

Ma6

C -2.90820500 2.42270100 -0.66987500

C -4.11804400 2.85413900 -1.21033400

C -2.80063200 1.10241600 -0.21207800

C -5.22278200 1.99464200 -1.31108000

C -3.93476700 0.26220600 -0.31122900

C -5.14610100 0.67804200 -0.86056100

C -1.74603600 0.28955700 0.38602200

C -2.32507200 -0.97738300 0.65059400

N -3.60947700 -0.99167600 0.24659900

C -0.42460000 0.53127700 0.79507600

C 0.41480900 -0.57513800 1.17879400

C -0.14845000 -2.00212900 1.20898700

C -1.65537000 -2.02750700 1.49937200

C 0.14624900 1.90434000 0.86302300

C 0.49829200 2.44634100 2.10786600

C 0.38684200 2.64325600 -0.30696800

C 1.05715700 3.72214300 2.18288400

C 0.96578700 3.90948300 -0.22530600

C 1.29374200 4.45446500 1.01849900

C 0.64247500 -2.90136000 2.16710800

O -1.87428700 -1.71669900 2.87747300

H -2.06879800 3.10297500 -0.60320800

H -4.20572100 3.87746600 -1.56293800

H -6.15013800 2.35703000 -1.74431900

H -5.99989800 0.01277300 -0.93991400

H -0.06965800 -2.41265600 0.19461600

H -2.03200600 -3.03280700 1.26550700

H 0.32495900 1.87389100 3.01465100

H 0.16046400 2.20385800 -1.27418000

H 1.31957500 4.13655800 3.15200300

H 1.17326000 4.46276600 -1.13665300

H 1.74466400 5.44091700 1.07830400

H 0.54560000 -2.55826200 3.20080600

H 1.70299500 -2.89210100 1.89686900

H 0.28462800 -3.93594100 2.11453200

H -2.81389200 -1.83600600 3.08733200

H 1.11164000 -0.33137100 1.98014300

C -4.53504000 -2.12905200 0.29262500

C -4.56537000 -2.91405100 -1.02179400

H -5.52479600 -1.73274500 0.53837100

H -4.23633300 -2.77625200 1.12106100

H -3.58058900 -3.33324900 -1.25002500

H -4.86321800 -2.27365900 -1.85715200

H -5.28388400 -3.73659900 -0.94345400

Au 1.96549600 -0.52429100 -0.44366500

Cl 3.58652400 -0.20128500 1.27300300

Cl 3.67959900 -0.57194000 -2.13644400

Cl 0.27495300 -0.91222300 -2.09882800

Ta6

C -2.29240584 2.23702540 -0.26440660

C -3.61776284 2.65166140 -0.22509460

C -2.00508284 0.86197240 -0.19177260

C -4.67482484 1.72772540 -0.11664660

C -3.08938784 -0.04913660 -0.06157160

C -4.42583384 0.36335840 -0.03467660

C -0.79798384 0.05488940 -0.20829660

C -1.21694284 -1.27111260 -0.06498760

N -2.57566584 -1.34440360 0.04759440

C 0.62274116 0.33971040 -0.18299860

C 1.51694916 -0.73981660 -0.21226360

C 0.97396816 -2.08026360 -0.78416760

C -0.22370684 -2.36338560 0.13368040

C 1.10053516 1.74227640 -0.05022560

C 1.78881616 2.17132840 1.09436540

C 0.90414816 2.63572340 -1.11536060

C 2.25325416 3.48438440 1.17750440

C 1.38550116 3.94178840 -1.03041060

C 2.05348516 4.37124840 0.11872040

C 1.98489816 -3.22887660 -0.81325060

O 0.41738216 -2.21010060 1.48502640

H -1.49354784 2.96321640 -0.34873060

H -3.84386984 3.71246840 -0.27946960

H -5.69998584 2.08523640 -0.09406760

H -5.24183884 -0.34740960 0.05058140

H 0.60054716 -1.89299160 -1.79891960

H -0.60750684 -3.38268160 0.08404240

H 1.97801316 1.47636040 1.90604140

H 0.40672616 2.29684740 -2.01922960

H 2.78528616 3.80577940 2.06803440

H 1.24864416 4.61885140 -1.86881260

H 2.42912616 5.38854940 0.18170540

H 2.43110916 -3.40399660 0.17008140

H 2.78831316 -2.99622060 -1.51670760

H 1.49752616 -4.15247860 -1.14955760

H -0.21475784 -1.86706560 2.14292940

H 1.19862416 -1.27022360 1.07701440

C -3.39035684 -2.55987860 0.11462840

C -3.86019784 -3.04364160 -1.26048360

H -4.24353084 -2.34400560 0.76478840

H -2.80220184 -3.33381760 0.61578840

H -3.00853684 -3.29226060 -1.90200260

H -4.45473084 -2.27666760 -1.76581060

H -4.47872584 -3.94018160 -1.14721060

Au 3.55661216 -0.42263960 -0.27133460

Cl 3.56420216 -0.91672760 2.08899240

Cl 5.94279616 -0.06658660 -0.33125660

Cl 3.29709216 -0.08483660 -2.61666260

Ta7

C -3.47749700 2.28790300 -0.48269600

C -4.78574800 2.67818300 -0.73438300

C -3.23761100 0.94333800 -0.16207000

C -5.84873600 1.75588200 -0.65217800

C -4.31187500 0.02031500 -0.11374100

C -5.63539700 0.41932900 -0.33577100

C -2.02465800 0.19530000 0.14127500

C -2.46429200 -1.15835800 0.38459000

N -3.81970500 -1.24602800 0.20784600

C -0.58903400 0.49476000 0.00141400

C 0.22562000 -0.56218700 -0.24678300

C -0.32046000 -1.97238900 -0.48428500

C -1.44136400 -2.28044500 0.53408500

C -0.14850300 1.90075900 0.22984300

C -0.52555400 2.57823200 1.40149400

C 0.63848800 2.57335600 -0.71853800

C -0.11782800 3.89245400 1.62569600

C 1.04646400 3.88881200 -0.49040000

C 0.67022200 4.55169400 0.67882100

C 0.71752300 -3.10512600 -0.51637300

O -1.01480900 -2.37830000 1.87404000

H -2.65796500 2.99532100 -0.52928200

H -4.99736300 3.71093400 -0.99268200

H -6.86184300 2.09675700 -0.84446600

H -6.46179000 -0.28119100 -0.27957400

H -0.79507000 -1.94188800 -1.47909800

H -1.91895700 -3.23130400 0.26876000

H -1.12225100 2.06732800 2.15377600

H 0.93466600 2.06085900 -1.62795100

H -0.40481700 4.39636100 2.54458500

H 1.66229800 4.39192200 -1.23032400

H 0.99323100 5.57389500 0.85540900

H 1.24529500 -3.19990900 0.43596100

H 1.45329700 -2.92260100 -1.30362500

H 0.21799600 -4.05771600 -0.72911400

H -0.15515100 -1.91398600 1.98930500

H -2.22199100 -0.29461800 1.37109400

C -4.64633100 -2.42459600 0.51081800

C -5.07263400 -3.18654100 -0.74543100

H -5.51791100 -2.07745500 1.07529400

H -4.06835100 -3.06369200 1.18213600

H -5.64163100 -2.54741900 -1.42790300

H -5.70514400 -4.03462700 -0.46371000

H -4.20343800 -3.57348000 -1.28696200

Au 2.25971300 -0.36009400 -0.14179600

Cl 1.90945400 -0.80532300 2.20677200

Cl 4.65011400 -0.13506300 0.08523000

Cl 2.30285500 -0.17146800 -2.52019700

Ma7

C -3.10783500 2.50269000 -0.19856600

C -4.33635400 3.05060600 -0.49214800

C -3.02320200 1.11037500 0.07562500

C -5.50266100 2.23965500 -0.52569900

C -4.21302600 0.30119100 0.01529200

C -5.46643500 0.88044200 -0.28000500

C -1.94081600 0.24950800 0.36632000

C -2.51872500 -1.12250600 0.61870100

N -3.93131800 -0.99828500 0.26523600

C -0.53487500 0.45775200 0.31478400

C 0.28496100 -0.65331100 0.24568000

C -0.22608000 -2.06175000 0.36598400

C -1.69441700 -2.16468700 -0.13863200

C 0.00994200 1.84850300 0.20900600

C 0.00831900 2.68636300 1.33363700

C 0.52268500 2.32709300 -1.00552900

C 0.50662200 3.98599800 1.24349600

C 1.02020100 3.62909100 -1.09168300

C 1.01041900 4.46059000 0.02955400

C -0.04491000 -2.58299000 1.81375500

O -2.26343300 -3.44240400 0.08793800

H -2.21856900 3.11805800 -0.16023500

H -4.42257900 4.11251100 -0.69751700

H -6.45713400 2.70572300 -0.75558500

H -6.36821200 0.28005100 -0.32106400

H 0.38001200 -2.69669300 -0.29162700

H -1.71325600 -1.91659600 -1.20974300

H -0.36563000 2.31147900 2.28228500

H 0.54505500 1.67470300 -1.87333700

H 0.51410400 4.62238500 2.12401800

H 1.42341500 3.98694700 -2.03463500

H 1.40510000 5.47060800 -0.03785300

H -0.51981400 -1.93243900 2.55566000

H 1.01831200 -2.62022300 2.05983400

H -0.47431800 -3.58509600 1.89888400

H -1.80500600 -4.08304400 -0.47979000

H -2.45569100 -1.35495300 1.69314500

C -4.92933500 -2.05051900 0.48219700

C -5.40634200 -2.70554200 -0.81661500

H -5.77321200 -1.61202600 1.02907400

H -4.47113900 -2.80070100 1.12885400

H -4.57104000 -3.19998200 -1.31887900

H -5.84350100 -1.97192400 -1.50204200

H -6.16907200 -3.45908100 -0.59148800

Au 2.28112200 -0.47506400 -0.11155400

Cl 2.56696500 -0.04461900 2.21903300

Cl 4.63339700 -0.30842700 -0.58059300

Cl 1.69677900 -1.01893700 -2.38175000

Ta8

C -3.47209800 2.27476100 -0.50748200

C -4.78104300 2.68972600 -0.65003100

C -3.21920900 0.91872400 -0.19414500

C -5.85682700 1.78228600 -0.47649200

C -4.31770200 0.00974100 -0.05048000

C -5.65016700 0.44778700 -0.17349200

C -2.02727300 0.16209600 -0.01154100

C -2.44024800 -1.15754100 0.34175800

N -3.84336800 -1.24657400 0.21962300

C -0.61000500 0.48644700 -0.11475900

C 0.23904000 -0.54710500 -0.36535800

C -0.27528500 -1.95554400 -0.66670900

C -1.43222200 -2.28581800 0.26951100

C -0.17013500 1.89001200 0.14451100

C -0.54040700 2.53129200 1.33862600

C 0.61078700 2.59044900 -0.78786100

C -0.13306500 3.83868800 1.59833300

C 1.01527000 3.90106600 -0.52578300

C 0.64582500 4.52796700 0.66500100

C 0.77413200 -3.07939100 -0.70430100

O -1.04040600 -2.25247000 1.73004500

H -2.64736300 2.96743900 -0.62816100

H -4.99669500 3.72549800 -0.89275600

H -6.87454700 2.14545200 -0.58958900

H -6.48611100 -0.23335300 -0.05188700

H -0.72644100 -1.90534200 -1.67081000

H -1.85363000 -3.27463900 0.08646200

H -1.13762900 1.99696800 2.07293800

H 0.90588800 2.10405100 -1.71155600

H -0.41579500 4.31558600 2.53285000

H 1.62430500 4.42763400 -1.25500800

H 0.96686300 5.54577900 0.86875300

H 1.27538200 -3.21208300 0.25873400

H 1.53585600 -2.85590400 -1.45565700

H 0.29368400 -4.02645400 -0.97722300

H -0.10647400 -1.88904100 1.86904500

H -1.90183700 -1.29163300 1.65378500

C -4.65370100 -2.43028000 0.50146700

C -5.08938800 -3.17593000 -0.76391500

H -5.52686500 -2.11372200 1.08227700

H -4.06819400 -3.08445800 1.15447900

H -4.22401400 -3.53283900 -1.33234200

H -5.68038100 -2.52861200 -1.41946700

H -5.70224800 -4.04268300 -0.49419600

Au 2.26109200 -0.34752700 -0.10977100

Cl 1.74870600 -0.96772000 2.19069700

Cl 4.62475900 -0.12354000 0.32465000

Cl 2.48824600 -0.05896500 -2.45697000

Ta9

C 3.30384400 2.34786500 -0.21462900

C 4.58745700 2.86900500 -0.20218300

C 3.14237300 0.94594300 -0.22428100

C 5.72267500 2.03050000 -0.21511600

C 4.29832600 0.12747200 -0.22899700

C 5.59654100 0.64898400 -0.24719000

C 1.97398900 0.09349500 -0.25866800

C 2.40781000 -1.22864600 -0.31013600

N 3.92461600 -1.22865500 -0.28753800

C 0.55351600 0.39761100 -0.17448500

C -0.31963600 -0.64204700 -0.26098000

C 0.12326100 -2.05918400 -0.57725100

C 1.51049800 -2.37163900 0.04840600

C 0.11640900 1.80771700 0.07934500

C -0.15501300 2.67785400 -0.98650400

C -0.01825000 2.27261100 1.39582900

C -0.53838000 3.99681800 -0.73792800

C -0.40532300 3.59122800 1.64138900

C -0.65909600 4.45697400 0.57566300

C 0.09780100 -2.28798500 -2.10519200

O 2.07979800 -3.59030800 -0.41970100

H 2.43819000 2.99778600 -0.22036400

H 4.72564800 3.94571400 -0.18696000

H 6.71392700 2.47360700 -0.20097500

H 6.47036500 0.00603900 -0.26516500

H -0.58522200 -2.75323200 -0.11092300

H 1.39700700 -2.40348800 1.14590800

H -0.09127200 2.30997200 -2.00570200

H 0.15310800 1.58952400 2.22273600

H -0.75935700 4.65870600 -1.57070300

H -0.51981000 3.93670200 2.66507200

H -0.96683100 5.48131900 0.76746000

H 0.77681800 -1.60298000 -2.62450700

H -0.90883600 -2.10379000 -2.48631100

H 0.39232100 -3.31376200 -2.34477400

H 1.47704700 -4.31238700 -0.17809100

H 3.28102600 -1.46044200 -1.32117300

C 4.74133000 -2.34188700 0.26613000

C 4.76870700 -2.33003000 1.79262700

H 5.74294900 -2.23084200 -0.15772700

H 4.30172500 -3.26311100 -0.11491200

H 3.76573500 -2.46436400 2.20868200

H 5.18700400 -1.39754300 2.18325700

H 5.39243900 -3.15863300 2.14395400

Au -2.32173000 -0.39480200 0.03876600

Cl -2.56702300 0.23698900 -2.25209600

Cl -4.67973500 -0.14459400 0.48912200

Cl -1.82212500 -1.17700400 2.25850200

Ma8

C 2.82189175 1.03210480 -1.05380852

C 4.13840375 1.40864580 -1.34253552

C 2.56262775 -0.30746820 -0.75711652

C 5.18405675 0.47950680 -1.34314852

C 3.63181575 -1.21313920 -0.77155652

C 4.93997675 -0.87066320 -1.05438752

C 1.32780875 -1.06239720 -0.47041052

C 1.66226675 -2.35772120 -0.31110852

N 3.11865175 -2.57016820 -0.45070252

C -0.08394425 -0.65369720 -0.41064052

C -0.99818825 -1.64147620 -0.57610352

C -0.59841925 -3.08444620 -0.89118652

C 0.68963075 -3.47022520 -0.11650652

C -0.39838725 0.77267580 -0.10588852

C -1.17700525 1.55408780 -0.97340152

C 0.10250075 1.35937780 1.06884948

C -1.45006725 2.88893380 -0.66681852

C -0.17052825 2.69285380 1.37185448

C -0.94739125 3.46255680 0.50230448

C -0.46534925 -3.28048420 -2.41575152

O 1.33363175 -4.66290820 -0.58130852

H 2.01855675 1.75892780 -1.06075852

H 4.35200975 2.44766280 -1.57463552

H 6.19499375 0.80025180 -1.57354752

H 5.74493575 -1.59982120 -1.06401152

H -1.39162925 -3.74646020 -0.52678852

H 0.43237575 -3.57268520 0.95174148

H -1.57891025 1.10798080 -1.87714152

H 0.68797075 0.75805780 1.76024648

H -2.06304725 3.47702280 -1.34408852

H 0.21084975 3.12620280 2.29274148

H -1.16696825 4.49982980 0.74043148

H 0.32645275 -2.64770020 -2.83188852

H -1.40256525 -3.00011920 -2.90147252

H -0.23568725 -4.32331320 -2.65748252

H 0.70174275 -5.39615920 -0.51065352

H 3.26894075 -3.21255020 -1.24063352

C 3.77847575 -3.24129520 0.76351348

C 3.59209675 -2.45249720 2.04799048

H 4.83394675 -3.35206120 0.50008348

H 3.31745875 -4.22926920 0.80963448

H 2.53537275 -2.33638320 2.30280248

H 4.05333275 -1.46282020 1.99005248

H 4.07602775 -3.00459620 2.85990248

Au -3.01174525 -1.35904220 -0.34637052

Cl -3.23737225 -0.91199820 -2.68915352

Cl -5.38510225 -1.08276220 0.03318148

Cl -2.57534025 -1.98578920 1.92938448

Ta10

C 4.48384836 2.98453808 -0.06053315

C 5.61840136 3.39134208 -0.76329615

C 4.27763236 1.61473608 0.14373585

C 6.53363336 2.45848408 -1.26870115

C 5.20606336 0.69544608 -0.38234315

C 6.34044636 1.08701308 -1.08077815

C 3.19945336 0.82940808 0.76870285

C 3.62930036 -0.47034992 0.82504385

N 4.78205636 -0.64768692 -0.06489415

C 1.77313836 1.17701408 0.81879085

C 0.89122536 0.14477808 0.81251185

C 1.29987136 -1.26039792 1.20936785

C 2.68935436 -1.60643592 0.67169385

C 1.36443336 2.60362608 0.61627885

C 0.96057336 3.07954908 -0.63967515

C 1.39464036 3.48790408 1.70464385

C 0.58777636 4.41587808 -0.80008215

C 1.02776636 4.82436508 1.54015485

C 0.62326436 5.29085908 0.28669185

C 0.28099936 -2.38689092 0.97720785

O 2.78106336 -1.83608192 -0.83133215

H 3.78337436 3.71393608 0.32677485

H 5.79455136 4.45099808 -0.92169115

H 7.40497036 2.80210208 -1.81815815

H 7.04743536 0.36637108 -1.47967515

H 1.48226236 -1.20696292 2.29726385

H 3.02092036 -2.56292692 1.08152285

H 0.93450536 2.40180808 -1.48764715

H 1.69159836 3.12154708 2.68377285

H 0.26595136 4.76852508 -1.77585315

H 1.04472236 5.49680108 2.39360185

H 0.32846736 6.32907308 0.16112285

H 0.05955536 -2.52790792 -0.08397215

H -0.65502164 -2.15908092 1.49374485

H 0.67012436 -3.32986692 1.37907085

H 2.03537036 -1.33233392 -1.28667515

H 3.88019336 -1.25221292 -0.88373815

C 5.84180136 -1.62639892 0.33450285

C 6.56991736 -1.25043292 1.62086585

H 6.53120836 -1.70855992 -0.51054115

H 5.34674036 -2.59712892 0.43479085

H 5.86623136 -1.15905092 2.45421485

H 7.10661936 -0.30318992 1.51554385

H 7.29803736 -2.02923692 1.86985685

Au -0.95427164 0.35924908 -0.03841815

Cl 0.23863136 -0.40067692 -2.06090115

Cl -3.06239964 0.57720608 -1.19784215

Cl -1.83324464 0.89479408 2.09025085

Ma9

C -3.57234000 2.21565000 -0.27774800

C -4.81931100 2.48395000 -0.85286400

C -3.24691700 0.89415800 0.01472100

C -5.73583200 1.45891400 -1.11772800

C -4.18138700 -0.11284500 -0.25882000

C -5.43124400 0.12863500 -0.81820700

C -2.04956900 0.24866900 0.66798400

C -2.41217900 -1.18812900 0.63958100

N -3.61707100 -1.36841200 0.14210400

C -0.61106400 0.47466100 0.12262900

C 0.16563200 -0.58375300 -0.15952400

C -0.33842800 -2.02188400 -0.21833700

C -1.38134500 -2.22710000 0.93069000

C -0.17738200 1.89903700 0.09196800

C -0.42062400 2.76498800 1.17488700

C 0.47054800 2.41028100 -1.04628300

C -0.00706500 4.09601800 1.12441700

C 0.88418500 3.74214000 -1.09014700

C 0.64758300 4.58954800 -0.00712600

C 0.72319100 -3.13584500 -0.16741900

O -0.82483200 -2.04793600 2.21854700

H -2.87211800 3.01645800 -0.06917000

H -5.08162700 3.50867500 -1.09795500

H -6.69728500 1.69660800 -1.56227100

H -6.14193700 -0.66504400 -1.02322400

H -0.87082200 -2.14006400 -1.17468600

H -1.79231500 -3.24142700 0.87614300

H -0.91123100 2.39654700 2.07086900

H 0.65222100 1.75836400 -1.89379300

H -0.18715000 4.74514800 1.97716900

H 1.39219800 4.11346900 -1.97558500

H 0.97225500 5.62584700 -0.04147500

H 1.31833400 -3.09968400 0.74859000

H 1.39972700 -3.03901200 -1.02030600

H 0.23583700 -4.11627100 -0.22645900

H 0.08054000 -1.66557100 2.13757200

H -1.97524500 0.53989200 1.73995400

C -4.31075300 -2.65483800 -0.06066900

C -4.15436400 -3.18724900 -1.48677500

H -5.36170000 -2.48221800 0.18577400

H -3.91736900 -3.36066100 0.67295100

H -3.10640600 -3.40236400 -1.71739800

H -4.52884500 -2.47236400 -2.22514900

H -4.72379900 -4.11636000 -1.58866100

Au 2.21078700 -0.34480300 -0.25789300

Cl 2.10304500 -0.51311600 2.16738000

Cl 4.61243400 -0.06253800 -0.27028900

Cl 2.04567200 -0.49629100 -2.62831500

O -1.06660500 0.48669600 3.63095500

H -0.11953100 0.63930500 3.46326900

H -1.15250700 -0.47798600 3.52608500

Ta11

C -3.51626200 2.26478700 -0.45858700

C -4.83419300 2.62115700 -0.72684500

C -3.22264300 0.91599600 -0.21241700

C -5.86544700 1.66321800 -0.74053000

C -4.27236800 -0.03442300 -0.24673800

C -5.60128700 0.31871900 -0.49863000

C -2.00146300 0.18081500 0.14156900

C -2.39530400 -1.17893000 0.19181900

N -3.72979400 -1.30605900 0.01602800

C -0.54503800 0.50065200 -0.05598500

C 0.28477400 -0.53214900 -0.31587000

C -0.23402800 -1.95180500 -0.55883800

C -1.37015600 -2.25275600 0.43812000

C -0.11138400 1.91919400 0.11257400

C -0.42452600 2.65255500 1.27058300

C 0.61013100 2.55749000 -0.91007000

C -0.02023000 3.98055700 1.40448500

C 1.01434600 3.88643200 -0.77274400

C 0.70006900 4.60323400 0.38237800

C 0.80889700 -3.08099200 -0.59897100

O -0.92811200 -2.20269200 1.82358900

H -2.72827500 3.00907500 -0.44287700

H -5.07364100 3.66048000 -0.93137200

H -6.88436200 1.97601500 -0.94824700

H -6.39788000 -0.41852300 -0.51890700

H -0.71203700 -1.92935500 -1.55333900

H -1.77503200 -3.25572700 0.27034700

H -0.95880600 2.17853400 2.08799100

H 0.85997500 2.00411700 -1.80869100

H -0.25751800 4.52494400 2.31479000

H 1.57850800 4.35740500 -1.57278000

H 1.01852000 5.63653700 0.48982800

H 1.34837900 -3.18717900 0.34635000

H 1.54266800 -2.88349600 -1.38464100

H 0.31525300 -4.03391200 -0.82525600

H 0.03869800 -1.96776300 1.85859600

H -2.05835500 0.19735100 1.59925800

C -4.51130600 -2.54867700 0.05793400

C -4.75936400 -3.13903600 -1.33239200

H -5.45714000 -2.32095800 0.55925500

H -3.97661100 -3.25802700 0.69413100

H -3.81698200 -3.40840600 -1.82001900

H -5.28537900 -2.42806700 -1.97651400

H -5.37105700 -4.04299300 -1.24556000

Au 2.32571200 -0.33879700 -0.16895600

Cl 1.95829200 -0.92377300 2.16308800

Cl 4.71955100 -0.11304800 0.12131400

Cl 2.43126000 -0.11875300 -2.53623000

O -1.89409700 -0.02814500 2.80075500

H -2.75600700 -0.12411400 3.24575500

H -1.49198600 -0.96336900 2.65846900

Ma10

C -3.43178600 2.29424200 -0.52074400

C -4.75016100 2.72243800 -0.51851700

C -3.16059600 0.91969700 -0.35756500

C -5.81594900 1.80929300 -0.35982500

C -4.25220100 0.01316800 -0.19151300

C -5.58623200 0.44974400 -0.20107600

C -1.95614600 0.12528700 -0.33148900

C -2.36537000 -1.18767600 -0.15981700

N -3.74713000 -1.26889900 -0.04033800

C -0.52170000 0.46191300 -0.34099600

C 0.35300800 -0.55442700 -0.51336000

C -0.13814300 -1.97106700 -0.79666300

C -1.37308500 -2.25320700 0.05779900

C -0.10693100 1.86919500 -0.05054500

C -0.35121100 2.43150600 1.21302600

C 0.52176700 2.65068900 -1.03088800

C 0.02059800 3.74676200 1.48900400

C 0.88973300 3.96907500 -0.75358300

C 0.63794700 4.52103300 0.50332400

C 0.90156000 -3.10131200 -0.75093600

O -0.94156000 -2.23373900 1.57479000

H -2.61808900 2.99880000 -0.65073200

H -4.97093800 3.77809300 -0.64564300

H -6.83803400 2.17724700 -0.36669200

H -6.41406000 -0.24462800 -0.09251800

H -0.54525700 -1.95062000 -1.82248600

H -1.73544300 -3.27454700 -0.05336800

H -0.80694800 1.82561900 1.99224600

H 0.73693000 2.21437000 -2.00059900

H -0.16115900 4.16295600 2.47627300

H 1.38237300 4.56001900 -1.52064200

H 0.93125800 5.54487800 0.71871800

H 1.35136500 -3.22322200 0.23838900

H 1.70700700 -2.89244500 -1.46007900

H 0.43432300 -4.05086800 -1.03858200

H 0.01997900 -1.86944400 1.70778400

H -2.65353700 0.23272600 2.17108500

C -4.54564400 -2.49150800 -0.00858500

C -4.91357300 -3.01583200 -1.40049100

H -5.44829400 -2.28001500 0.57365100

H -3.98664100 -3.24703200 0.55306900

H -4.01593800 -3.25268800 -1.98114400

H -5.49109300 -2.27207100 -1.95795400

H -5.51616200 -3.92639700 -1.31282600

Au 2.35259100 -0.32645900 -0.11902200

Cl 1.73709500 -1.05440400 2.14318000

Cl 4.68407700 -0.05867300 0.48210300

Cl 2.71096700 0.07270500 -2.42289600

O -2.30971500 -0.38934900 2.83713800

H -3.02616000 -0.54249800 3.47249300

H -1.53172500 -1.57873600 2.08929800

22. Cartesian coordianates of intermediates and transition statesgiven in Fig.5

Mb1

C 3.90815200 1.83398400 0.35913200

C 5.25503800 1.94711700 0.71999700

C 3.44714500 0.61125300 -0.11846000

C 6.13736200 0.86848700 0.58576900

C 4.35921200 -0.43904500 -0.28147400

C 5.70301100 -0.35174800 0.06266600

C 2.12839100 0.16898700 -0.69766300

C 2.43928500 -1.21218000 -1.16906800

N 3.68123600 -1.53596400 -0.90655400

C 0.79245600 0.04538300 0.13516400

C -0.21960900 -0.63649800 -0.55761800

C 0.07122900 -1.26016300 -1.93353200

C 1.37250300 -2.09536200 -1.73505800

C 0.95333500 0.20406500 1.62126900

C 1.29797000 1.44401000 2.18969100

C 0.85484700 -0.91269200 2.46230000

C 1.51714500 1.56628500 3.55754600

C 1.08392200 -0.78837100 3.83496900

C 1.41371400 0.44686500 4.38785300

C 0.07225300 -0.38426000 -3.20086100

O 1.85150800 -2.71455400 -2.91901500

H 3.24602000 2.68790700 0.43541400

H 5.62392600 2.89330700 1.10358000

H 7.17768700 0.98368800 0.87327700

H 6.39243000 -1.17784900 -0.07370500

H -0.71547600 -2.00056700 -2.10591300

H 1.13999800 -2.84906700 -0.96281600

H 1.34419300 2.33212600 1.56784000

H 0.58577000 -1.87715800 2.05213700

H 1.75209800 2.54021500 3.97701000

H 0.98807500 -1.66587000 4.46803800

H 1.57940000 0.54303900 5.45719200

H 0.86568400 0.36094000 -3.24016100

H -0.88473200 0.13664300 -3.27333300

H 0.17976900 -1.04043800 -4.06937300

H 1.22021800 -3.41319600 -3.15942900

H 1.89983800 0.81562000 -1.56338900

C 4.31503900 -2.85464500 -1.13030000

C 4.35333800 -3.68306500 0.15661700

H 5.32054800 -2.65745500 -1.51165100

H 3.74383300 -3.34558200 -1.91700100

H 4.84354800 -4.63899900 -0.05260200

H 3.34372100 -3.89137000 0.52403400

H 4.91217100 -3.17776700 0.94984800

Au -1.99803000 -1.46561500 0.11978400

Cl -3.16044900 0.06835600 -1.32303900

Cl -4.04210600 -2.48486700 0.81723600

Cl -0.74830000 -3.44500300 0.79340500

Au -0.73483900 1.98077400 -0.33077800

Cl -1.75624900 4.11399500 -0.36175100

Cl -2.04672000 1.50684500 1.59980000

Cl 0.76692800 2.77608700 -2.03189400

Tb1

C 3.89811200 1.32351800 1.63164900

C 5.25561600 1.47574800 1.91390800

C 3.50273100 0.37884300 0.67712100

C 6.23150700 0.72260900 1.24829900

C 4.50607500 -0.37408000 0.03206100

C 5.86650800 -0.21847100 0.28797000

C 2.21721200 -0.02445600 0.04555300

C 2.57423300 -1.12907800 -0.82464000

N 3.89485400 -1.28491500 -0.86393500

C 0.82617500 0.02553400 0.52384800

C -0.18175800 -0.48202900 -0.35591400

C 0.23230500 -1.24982400 -1.64963200

C 1.52120100 -2.04992000 -1.34807100

C 0.55404100 0.70482400 1.83244400

C 0.81859900 2.08270700 1.96911600

C 0.03688400 0.00749700 2.93413300

C 0.54965200 2.74442700 3.16404200

C -0.20575600 0.67369100 4.13754600

C 0.04087700 2.03939300 4.25774700

C 0.30680100 -0.51365700 -3.00241200

O 1.97593800 -2.80116200 -2.45882800

H 3.17019400 1.91901600 2.16407000

H 5.55864200 2.19564600 2.66806400

H 7.28140200 0.86725200 1.48321200

H 6.61814600 -0.81023100 -0.22281700

H -0.54183300 -2.00694800 -1.80124400

H 1.29289200 -2.71698600 -0.49726400

H 1.19473800 2.65421100 1.12606600

H -0.15962200 -1.05303600 2.85955300

H 0.72611800 3.81393300 3.23251100

H -0.60373600 0.11213900 4.97761400

H -0.16868100 2.55515700 5.19037500

H 1.16036200 0.15766000 -3.09478800

H -0.61186200 0.05198000 -3.17740600

H 0.38781600 -1.26262500 -3.79463400

H 1.33628400 -3.51559400 -2.61103200

H 2.04569000 1.08879400 -0.91740700

C 4.67456500 -2.29114000 -1.61976800

C 4.93823300 -3.55166900 -0.79583100

H 5.60721000 -1.80015900 -1.90816900

H 4.11616200 -2.52382000 -2.52185300

H 5.56615200 -4.23566700 -1.37596800

H 4.00090100 -4.06617700 -0.56421300

H 5.45375200 -3.32441200 0.14234600

Au -1.90418200 -1.51786800 0.31417000

Cl -3.13307800 -0.61434500 -1.54704700

Cl -3.81717500 -2.76579800 1.02675200

Cl -0.43593300 -3.03475600 1.52004000

Au -0.82209300 1.72669300 -0.81362100

Cl -1.56952300 3.85179200 -1.63358700

Cl -2.55665700 1.75546000 0.78816700

Cl 1.50593500 2.28056400 -1.71534000

Mb2

C 3.90086700 1.13785600 1.66485200

C 5.26606600 1.13680800 1.95292800

C 3.43586600 0.33404700 0.61739400

C 6.16658800 0.35255900 1.21896000

C 4.36303600 -0.43996800 -0.11160800

C 5.72571100 -0.45189100 0.16636400

C 2.13538800 0.08628600 0.00372900

C 2.37435500 -0.83054900 -1.07788400

N 3.66983000 -1.14015400 -1.13361400

C 0.85024700 0.52022500 0.32310800

C -0.23846400 0.01400400 -0.50446000

C 0.13612600 -0.21625500 -1.97258200

C 1.24885700 -1.33691000 -1.91804300

C 0.65958300 1.44159000 1.47955800

C 0.50142700 2.81468200 1.22960700

C 0.69168600 0.96742400 2.79891700

C 0.38049800 3.70526500 2.29733200

C 0.55332500 1.86608600 3.85658000

C 0.40317600 3.23290400 3.61072700

C 0.63705000 0.98428000 -2.78991000

O 1.67845100 -1.70768000 -3.20859800

H 3.21886900 1.74446900 2.24666100

H 5.63660300 1.75475400 2.76512900

H 7.22289900 0.36793800 1.46939300

H 6.42488900 -1.05695900 -0.40060500

H -0.71956600 -0.66997100 -2.47927200

H 0.82137500 -2.20608000 -1.38814900

H 0.48223800 3.18812600 0.21010600

H 0.79509300 -0.09571700 2.98419100

H 0.26191300 4.76581000 2.09555200

H 0.55623600 1.49151700 4.87612400

H 0.29686900 3.92655000 4.44009800

H 1.38974900 1.57549900 -2.26007500

H -0.19400300 1.64142200 -3.04086100

H 1.08156100 0.61419000 -3.71816900

H 0.96315700 -2.21793500 -3.62324500

H 2.33345100 5.91826800 -2.15376000

C 4.32948900 -2.13568100 -2.00115000

C 4.46398600 -3.49200100 -1.30306500

H 5.30761900 -1.72397700 -2.26456300

H 3.73563200 -2.21570000 -2.90826300

H 4.97106800 -4.19292100 -1.97423200

H 3.48107900 -3.90454600 -1.05497900

H 5.04586200 -3.41767300 -0.37949900

Au -1.14899300 -1.87120900 0.23393400

Cl -2.86266200 -1.64647500 -1.43576000

Cl -2.12541200 -3.96126900 0.88523000

Cl 0.73300000 -2.41824600 1.62500100

Au -2.01561700 1.27099600 -0.20305200

Cl -2.02859800 2.84888600 -1.95729400

Cl -2.65821200 0.34362800 1.88875000

Cl 1.28694300 5.16451900 -2.15447400

Mb3

C -3.82646000 0.33255600 2.28339600

C -5.15796700 0.38916500 2.68672400

C -3.54055800 0.13138600 0.92451000

C -6.21106000 0.24974400 1.76679200

C -4.61953000 0.01806200 0.01533800

C -5.95708100 0.06627400 0.41043900

C -2.32251700 0.04197000 0.12427300

C -2.74863400 -0.09059000 -1.21093800

N -4.09560100 -0.13062100 -1.27907600

C -0.95024800 0.05185600 0.48624900

C 0.07880200 0.11182100 -0.53160000

C -0.41788700 0.33416900 -1.99582000

C -1.82654300 -0.17895200 -2.36808100

C -0.68217500 -0.14690300 1.94394100

C -1.02372300 -1.39810200 2.49072200

C -0.17707900 0.85215700 2.78763000

C -0.82930700 -1.65557600 3.84526000

C -0.01634800 0.59704000 4.15074500

C -0.33192300 -0.65352500 4.68211500

C 0.56608300 -0.00871300 -3.12772200

O -1.87922300 -1.55904500 -2.88664200

H -3.03111600 0.44926900 3.00776600

H -5.38677000 0.54569900 3.73646600

H -7.23847700 0.29439000 2.11515500

H -6.77059500 -0.02513100 -0.30195700

H -0.57275300 1.42331700 -2.03209600

H -2.18705100 0.44397000 -3.19427100

H -1.42153600 -2.17723800 1.84611600

H 0.05981900 1.82961700 2.38778500

H -1.06855700 -2.63683100 4.24472000

H 0.37049900 1.38265300 4.79317800

H -0.18900600 -0.84893600 5.74111500

H 0.82352600 -1.07262400 -3.15685700

H 1.50219600 0.53627300 -3.01059300

H 0.13149800 0.27407400 -4.09668000

H -1.45673200 -1.55315400 -3.76642300

H -1.01851000 -2.45896900 -2.12254600

C -4.90696100 -0.24195000 -2.49689600

C -5.36266500 1.12000800 -3.02995100

H -5.76647300 -0.87331500 -2.25359600

H -4.31588500 -0.78592000 -3.23644600

H -5.97878700 0.97652800 -3.92363500

H -4.50795200 1.74896600 -3.29956900

H -5.95642200 1.65838600 -2.28551400

Au 1.42025400 1.84001200 -0.26866200

Cl 3.31020900 0.75278100 -1.26878900

Cl 2.76286400 3.81388600 -0.00941800

Cl -0.55649100 3.13410900 0.21874300

Au 1.33983100 -1.66730200 -0.11513200

Cl 2.68853700 -3.65982200 0.19598200

Cl 2.52998800 -0.69941300 1.66854300

Cl -0.07522200 -3.27800200 -1.50203100

Tb2

C -3.80352500 0.25203900 2.30824000

C -5.13153200 0.30388900 2.71924600

C -3.52475400 0.11571300 0.93872600

C -6.19083800 0.22363300 1.79739500

C -4.60937700 0.06264400 0.02878600

C -5.94566200 0.10689900 0.43346100

C -2.31187500 0.05225800 0.13191200

C -2.74335500 -0.00649200 -1.20392600

N -4.09520000 -0.02422700 -1.27159600

C -0.93314700 0.04313900 0.48987800

C 0.08857800 0.14304700 -0.52800600

C -0.41138000 0.44311600 -1.97460100

C -1.82373000 -0.02920000 -2.35785000

C -0.65752000 -0.22654200 1.93363000

C -1.02429600 -1.49388900 2.42622300

C -0.11110000 0.71683900 2.81500300

C -0.81473900 -1.82056000 3.76324900

C 0.06248900 0.39333700 4.16177600

C -0.27824400 -0.87248700 4.63824500

C 0.56401100 0.14129800 -3.12639800

O -1.86829000 -1.41675900 -2.95967500

H -3.00388400 0.32229500 3.03371100

H -5.35489000 0.40986000 3.77643100

H -7.21599100 0.26274800 2.15303400

H -6.76336600 0.06275600 -0.27857400

H -0.56011900 1.53448600 -1.96055900

H -2.18614700 0.59467000 -3.17937800

H -1.44941400 -2.23181200 1.75148800

H 0.14606200 1.70573700 2.45855600

H -1.07181800 -2.81389400 4.11936400

H 0.48018300 1.13695600 4.83410000

H -0.12403300 -1.12203200 5.68420800

H 0.82435600 -0.92067400 -3.18866300

H 1.50070900 0.68194400 -2.99394700

H 0.12558200 0.45947900 -4.08315800

H -1.41122100 -1.37867100 -3.82511300

H -1.19005100 -2.18321900 -2.30597700

C -4.91323900 -0.05012300 -2.48903700

C -5.34686900 1.34799000 -2.94132300

H -5.78273600 -0.67982500 -2.27949100

H -4.33783100 -0.56036500 -3.26477500

H -5.96724800 1.26748500 -3.83992600

H -4.48230400 1.97768200 -3.17585500

H -5.92965400 1.85177300 -2.16474800

Au 1.45333200 1.83968800 -0.19356800

Cl 3.32763200 0.80958400 -1.27439800

Cl 2.80354600 3.79330600 0.15523200

Cl -0.51780700 3.11994400 0.36839100

Au 1.29182600 -1.69830500 -0.19051700

Cl 2.59042500 -3.72509700 0.04883300

Cl 2.57171800 -0.80361500 1.57230100

Cl -0.20729300 -3.14249200 -1.58431100

Mb4

C -3.79903000 0.19654300 2.31410100

C -5.12618200 0.24233300 2.72734000

C -3.52179800 0.08809000 0.94142700

C -6.18690200 0.18338800 1.80492200

C -4.60776700 0.05615500 0.03144900

C -5.94377800 0.09468300 0.43890000

C -2.31025500 0.03932000 0.13280300

C -2.74292400 0.00879700 -1.20299900

N -4.09607200 -0.00414400 -1.27033900

C -0.92980700 0.02726000 0.48951800

C 0.08968200 0.14811100 -0.52685100

C -0.41107900 0.47085800 -1.96781700

C -1.82433000 0.01095300 -2.35495900

C -0.65096000 -0.26804400 1.92742900

C -1.01749800 -1.54392500 2.39816200

C -0.09867800 0.65788700 2.82357700

C -0.80183200 -1.89550000 3.72787500

C 0.08091100 0.30929000 4.16322800

C -0.25940500 -0.96468100 4.61766900

C 0.56310400 0.18400200 -3.12472600

O -1.86763000 -1.37768700 -2.98729700

H -2.99840600 0.24991400 3.03989600

H -5.34842400 0.32667300 3.78669900

H -7.21152600 0.21715400 2.16264400

H -6.76241700 0.06727300 -0.27287800

H -0.55915100 1.56233000 -1.93877500

H -2.18756800 0.63779600 -3.17314600

H -1.44605900 -2.26891500 1.71174300

H 0.15833800 1.65291100 2.48461200

H -1.05847200 -2.89495700 4.06674800

H 0.50340500 1.03958100 4.84704500

H -0.10015700 -1.23399400 5.65795900

H 0.82367800 -0.87713800 -3.19961000

H 1.49991900 0.72272100 -2.98482300

H 0.12502400 0.51541700 -4.07728300

H -1.39622600 -1.32800000 -3.84537700

H -1.22712600 -2.12113200 -2.35744900

C -4.91547200 0.00241100 -2.48692800

C -5.34451900 1.41276900 -2.90439000

H -5.78691900 -0.62935200 -2.29225000

H -4.34325400 -0.49051500 -3.27627100

H -5.96466700 1.35706500 -3.80503000

H -4.47778700 2.04548400 -3.12228800

H -5.92602700 1.89866500 -2.11555700

Au 1.44547600 1.84815100 -0.16514800

Cl 3.32493100 0.85724200 -1.27214100

Cl 2.77953500 3.80637000 0.21593000

Cl -0.53506900 3.10307900 0.42418700

Au 1.29531400 -1.69763100 -0.21778900

Cl 2.60141400 -3.72070100 -0.00810200

Cl 2.59050300 -0.81700100 1.54243300

Cl -0.21272400 -3.11450100 -1.61243800

Mb5

C -3.93286000 -2.14731700 -1.41391700

C -5.22958300 -2.17294000 -1.88359100

C -3.59241600 -1.22033100 -0.39785500

C -6.20735800 -1.28709000 -1.36462100

C -4.60081600 -0.33788000 0.11994200

C -5.91706600 -0.36909200 -0.36884500

C -2.39002200 -0.91603900 0.29296000

C -2.72637000 0.11939700 1.25062900

N -4.06701700 0.46482800 1.09444000

C -1.04687300 -1.39876500 0.18086200

C -0.10081900 -0.84644400 1.00732200

C -0.44103200 0.05202000 2.15428200

C -1.82824100 0.58218900 2.15585200

C -0.69984900 -2.47019100 -0.80955500

C -0.59762300 -2.19016900 -2.18082200

C -0.47526900 -3.77894100 -0.35448800

C -0.28102600 -3.20938000 -3.08005200

C -0.16127100 -4.79469800 -1.25943400

C -0.06567000 -4.51210000 -2.62308800

C 0.59000100 1.13785700 2.54925600

H -3.18279400 -2.81803800 -1.81349500

H -5.51023800 -2.87575900 -2.66131700

H -7.21886500 -1.33206700 -1.75872300

H -6.68289500 0.29290400 0.02000900

H -0.41703400 -0.67302800 3.00083300

H -2.08163400 1.34331500 2.88403100

H -0.74744600 -1.17478600 -2.53259400

H -0.53415300 -3.99551900 0.70809700

H -0.19246300 -2.98065100 -4.13841300

H 0.01629400 -5.80239700 -0.89504800

H 0.18611400 -5.30119600 -3.32614500

H 0.64031900 1.93217800 1.80360700

H 1.58539200 0.70440700 2.66860500

H 0.29444200 1.58825300 3.50143600

C -4.76140900 1.52493100 1.83185000

C -5.39025200 1.03469200 3.13957500

H -5.52644500 1.93196400 1.16401900

H -4.03888700 2.32837200 2.00627600

H -5.89625800 1.86631900 3.64141500

H -4.63101000 0.63924300 3.82238000

H -6.12683500 0.24512600 2.95711100

Au 1.86210400 -1.38765500 0.74113900

Cl 2.10490800 0.05457600 -1.27380600

Cl 4.13571900 -2.08906100 0.35015900

Cl 1.62515800 -2.67992800 2.69233700

Au 1.02735400 2.23346500 -0.96807400

Cl 2.97360400 2.98516500 0.16212900

Cl -0.95061000 1.52476300 -2.10717200

Cl 0.03143800 4.34691700 -0.63453500

O -1.99573800 3.59076600 1.97212600

H -1.69059100 4.37552500 2.45235000

H -1.58590300 3.68738700 1.09287500

23. Cartesian coordianates of intermediates and transition statesgiven in Fig.8

Agotf

Ag 1.99874800 -0.20586200 -0.00000800

O 0.13266100 0.48085800 -1.22756800

S -0.69672200 0.79726100 0.00008000

O 0.13249300 0.48029000 1.22764400

O -1.42001700 2.06278000 0.00023900

C -1.97843300 -0.55142800 -0.00009200

F -2.74474600 -0.45655200 -1.08725200

F -2.74253400 -0.45906600 1.08893200

F -1.36650800 -1.74699600 -0.00200200

Mc

Ag 1.42222100 0.98550800 -0.51556300

O 3.21108400 0.34616900 -1.62759000

S 3.46956200 -1.07332000 -1.13683200

O 2.29793300 -1.57789400 -0.36749500

O 4.08560000 -1.95601200 -2.12164300

C 4.74995800 -0.77973800 0.18079400

F 5.84584500 -0.22024100 -0.33367500

F 5.08162100 -1.92872500 0.77523700

F 4.24601900 0.05380300 1.11920500

C -5.46647300 -0.50992500 -0.70343300

C -5.98540700 -1.35871100 -1.67210500

C -4.31533800 -0.90252000 0.00311500

C -5.37756900 -2.60083500 -1.94937600

C -3.71395500 -2.15696500 -0.29385100

C -4.23850100 -3.01657200 -1.26870700

C -3.53335500 -0.31285800 1.04752000

C -2.51539000 -1.18961000 1.34949500

N -2.61550700 -2.31823400 0.53787400

C -0.53426900 1.83310800 0.65188300

C -0.23100100 0.73900700 1.12717000

C -0.08060100 -0.53179100 1.86887200

C -1.46071400 -1.00658500 2.41030100

C -1.04770700 3.08001300 0.15263800

C -0.44225400 4.30146900 0.50248000

C -2.18135200 3.07756200 -0.68315600

C -0.96437700 5.49911800 0.02066300

C -2.69504900 4.28209900 -1.15733900

C -2.08847300 5.49221200 -0.80973800

C 0.96641700 -0.40778100 2.99510900

O -1.87555300 -0.04837800 3.37097000

H -5.94446700 0.44264000 -0.48825700

H -6.87422200 -1.06668700 -2.22468000

H -5.80611000 -3.24619900 -2.71112300

H -3.77890500 -3.97442500 -1.49256900

H 0.27202400 -1.29826500 1.17035800

H -1.25823300 -1.97241700 2.90423800

H 0.42873000 4.30046100 1.15095800

H -2.64823500 2.13262000 -0.94311600

H -0.49346300 6.43901200 0.29351100

H -3.56980800 4.27577900 -1.80114100

H -2.49109500 6.42871800 -1.18511900

H 0.69576800 0.38621200 3.69456300

H 1.95590700 -0.20568200 2.57499900

H 1.02203900 -1.35305600 3.54593800

H -2.79629800 -0.25113000 3.60212600

H -3.68945100 0.64705600 1.51959800

C -1.75708200 -3.50293900 0.52556000

C -0.78213300 -3.55825700 -0.65649500

H -2.41261300 -4.38200600 0.51475500

H -1.20984900 -3.53816000 1.47150500

H -0.03936300 -2.75582700 -0.62101000

H -1.31723100 -3.48805700 -1.60862900

H -0.24004900 -4.51032100 -0.64050500

Tc1

Ag -1.59335000 -0.22238800 -1.17190200

O -3.66891100 0.38828700 -0.85405600

S -3.86075900 0.80045600 0.59897000

O -2.56843000 0.88105500 1.31984900

O -4.82803000 1.88126900 0.78708000

C -4.66713200 -0.72311600 1.29591000

F -5.83391500 -0.96741500 0.68990300

F -4.88631700 -0.57993400 2.60899800

F -3.86532700 -1.79279700 1.11703300

C 4.26344200 1.81416700 0.54290200

C 4.77259700 2.12164500 1.80304800

C 3.81275700 0.51260000 0.29927900

C 4.83649600 1.15185300 2.81796100

C 3.89597800 -0.44832400 1.32945200

C 4.39787800 -0.15255700 2.59757400

C 3.21501000 -0.15264900 -0.85707200

C 3.08562800 -1.51583900 -0.47829400

N 3.42739600 -1.67654500 0.82329500

C 1.24217100 0.23394900 -1.04047700

C 0.48742600 -0.80338600 -1.23653500

C 0.83103400 -2.25982100 -1.24149400

C 2.38950600 -2.49861700 -1.34577200

C 1.14150300 1.69013100 -0.91619300

C 1.73353400 2.53358700 -1.87397100

C 0.42050100 2.26452800 0.14678300

C 1.60284200 3.91748200 -1.77532700

C 0.28639400 3.65007900 0.23512500

C 0.88005400 4.47930600 -0.71846600

C 0.10702900 -3.08326400 -2.32309000

O 2.75039300 -2.30839600 -2.70714500

H 4.20273600 2.57324900 -0.22999900

H 5.12116700 3.12952900 2.00793600

H 5.23208100 1.42142000 3.79272200

H 4.44865400 -0.89691600 3.38570400

H 0.53428100 -2.66590000 -0.26354600

H 2.57893100 -3.53702000 -1.03697100

H 2.27669700 2.09908000 -2.70903900

H -0.07038200 1.62675300 0.87454000

H 2.05220300 4.55686500 -2.53042900

H -0.29468500 4.07612700 1.04763600

H 0.77149300 5.55799000 -0.64642400

H 0.31277400 -2.68487200 -3.31869800

H -0.97261000 -3.05719700 -2.15112900

H 0.43416900 -4.12931100 -2.29547100

H 3.70014500 -2.48356600 -2.79750400

H 3.42726800 0.11958900 -1.88302000

C 3.26232300 -2.87736800 1.64827900

C 2.02911900 -2.82480600 2.55554100

H 4.17493800 -2.98655200 2.24367700

H 3.21539200 -3.73949800 0.97845100

H 1.10754500 -2.73902800 1.97212400

H 2.07448700 -1.97255200 3.23973900

H 1.97385900 -3.74134700 3.15232100

Mc1

Ag -1.57815400 -0.20653000 -1.10737500

O -3.69900800 0.20056800 -0.81368600

S -4.03947400 0.59798100 0.61381900

O -2.85585400 1.05101600 1.37536900

O -5.27427500 1.37510400 0.72545800

C -4.43366000 -1.06124600 1.35728200

F -5.47835600 -1.63089100 0.74437700

F -4.71667000 -0.94142300 2.66133100

F -3.37384400 -1.89106700 1.23556500

C 3.86168700 2.01914000 0.84332300

C 4.49277000 2.20920000 2.07652800

C 3.61167100 0.71726600 0.41467800

C 4.87303500 1.12313600 2.87555100

C 4.01211200 -0.35177600 1.22782500

C 4.63811200 -0.18901200 2.46006000

C 2.96287700 0.14730000 -0.82019100

C 3.14638900 -1.30471800 -0.62379400

N 3.69269600 -1.56845000 0.55334000

C 1.37226900 0.38595100 -0.94463000

C 0.51440500 -0.61512800 -1.18204900

C 0.93112700 -2.05831000 -1.31387000

C 2.48795600 -2.24180200 -1.55660400

C 1.01424900 1.82800800 -0.80679900

C 1.60850500 2.78984800 -1.64264800

C 0.06269600 2.25667600 0.13340000

C 1.25380700 4.13685400 -1.55142200

C -0.29814700 3.60240800 0.21841300

C 0.29813300 4.54769000 -0.61826700

C 0.17997200 -2.83997700 -2.40933000

O 2.76351100 -1.87611300 -2.90154200

H 3.55866900 2.86779600 0.24084400

H 4.68577600 3.21950000 2.42441200

H 5.35502600 1.29988300 3.83218900

H 4.93052000 -1.03026300 3.07976800

H 0.72338400 -2.55779900 -0.35434700

H 2.74588900 -3.29333600 -1.37216500

H 2.33288700 2.48071200 -2.39368200

H -0.41946600 1.53758600 0.78748400

H 1.71166700 4.86144500 -2.22018100

H -1.05586200 3.89954700 0.93750700

H 0.01480500 5.59466800 -0.55170400

H 0.30221600 -2.35912100 -3.38218200

H -0.88566000 -2.86957500 -2.16784400

H 0.54766600 -3.87138000 -2.48051500

H 3.67627000 -2.12923900 -3.11034600

H 3.40670000 0.49555500 -1.75993600

C 3.89226900 -2.89314100 1.16358000

C 2.78675100 -3.25757000 2.15761900

H 4.87053200 -2.86963200 1.65242800

H 3.95079500 -3.62471900 0.35485300

H 1.81308600 -3.31635100 1.66251800

H 2.71531700 -2.52189500 2.96379600

H 3.00666400 -4.23397100 2.60105000

Tc2

Ag -1.73678600 -0.42406100 -0.84505800

O -3.89638900 -0.18182900 -0.88316000

S -4.45884600 0.47842000 0.36723300

O -3.41779500 1.16442900 1.16090900

O -5.72852700 1.16919100 0.13970700

C -4.88484000 -1.01835700 1.38576600

F -3.77778800 -1.75889600 1.60732800

F -5.78133000 -1.78929800 0.75727800

F -5.38881500 -0.65796500 2.57301300

C 3.83734700 2.15927900 0.84718700

C 4.96511700 2.53058800 1.57190000

C 3.70772400 0.82520700 0.43155000

C 5.96754800 1.59911700 1.89900300

C 4.71945300 -0.10096000 0.79790000

C 5.85785300 0.26538500 1.52100000

C 2.68898200 0.07634200 -0.31159400

C 3.16124900 -1.25597100 -0.28849700

N 4.36825200 -1.36948600 0.30916600

C 1.21163300 0.33508800 -0.54359800

C 0.36444400 -0.70591100 -0.76330700

C 0.92310800 -2.13335300 -0.82971400

C 2.41421100 -2.15454100 -1.20783000

C 0.77657800 1.76249500 -0.56822100

C 1.41706900 2.68968400 -1.40910300

C -0.31058100 2.20300100 0.20370400

C 0.97527300 4.01110200 -1.48817000

C -0.75933000 3.52217900 0.11753800

C -0.11824500 4.43092500 -0.72595400

C 0.12499600 -3.07789700 -1.74592500

O 2.61159600 -1.34456500 -2.49351200

H 3.07307400 2.88656400 0.60248300

H 5.07392300 3.56200200 1.89372600

H 6.83724900 1.92282900 2.46309100

H 6.62451100 -0.45564700 1.78694400

H 0.87528700 -2.54943700 0.19229800

H 2.83634800 -3.14213900 -1.39532600

H 2.26174500 2.37235100 -2.01810800

H -0.82071900 1.51539200 0.87000400

H 1.47721300 4.70806100 -2.15461300

H -1.61842600 3.82427200 0.70895200

H -0.46900900 5.45714200 -0.79370100

H 0.11208400 -2.72852500 -2.78725300

H -0.91654500 -3.11743500 -1.41771400

H 0.53882000 -4.09390500 -1.73104200

H 1.73906100 -1.21049400 -2.91760000

H 2.86857100 -0.32040900 -1.76035200

C 5.19849700 -2.57366200 0.40296600

C 5.04437500 -3.29424000 1.74496900

H 6.23656600 -2.26967600 0.23635600

H 4.92367500 -3.23347700 -0.42476100

H 4.01275600 -3.62864400 1.89448600

H 5.31370800 -2.63948400 2.57906300

H 5.69838700 -4.17212300 1.77138500

Mc2

Ag 1.52350500 -0.79032500 -1.04717800

O 3.69583100 -0.62641300 -1.10572400

S 4.40792400 -0.92262800 0.19929700

O 3.50065200 -1.51559000 1.21625600

O 5.72286200 -1.53737000 0.03627000

C 4.72702200 0.79181200 0.84659800

F 5.45227200 1.50548400 -0.01881800

F 5.37901700 0.73466200 2.01431800

F 3.55631800 1.43095500 1.05102800

C -3.74151200 2.31405700 0.48395700

C -4.91176900 2.91504800 0.91677600

C -3.71415400 0.91419000 0.30780900

C -6.06470900 2.14251800 1.17336400

C -4.88801800 0.14919800 0.59104700

C -6.07462200 0.76213400 1.01543800

C -2.69464100 -0.01161300 -0.09786300

C -3.30577800 -1.33228100 -0.01272500

N -4.63383500 -1.19129900 0.39570800

C -1.34674500 0.14667800 -0.50281200

C -0.55602100 -0.98239100 -0.73589700

C -1.15880500 -2.34752000 -0.62171100

C -2.60183700 -2.45806200 -0.27549300

C -0.74888200 1.51200000 -0.63506200

C 0.26221000 1.92389100 0.24852400

C -1.14948500 2.37435500 -1.66694700

C 0.85706600 3.17878900 0.09699000

C -0.55121200 3.62694000 -1.81525000

C 0.45315400 4.03180600 -0.93220300

C -0.30946100 -3.26071600 0.32450800

O 0.99254400 -0.80447700 2.36131300

H -2.85758200 2.90557100 0.28124500

H -4.94717800 3.99055100 1.05801900

H -6.97259700 2.63997100 1.50368100

H -6.97231800 0.18720300 1.21684300

H -1.04198600 -2.79599500 -1.62869400

H -3.04992100 -3.44724700 -0.22550400

H 0.57557800 1.25475900 1.04709100

H -1.92261300 2.05721200 -2.36289200

H 1.64842600 3.47954800 0.77743200

H -0.86169400 4.28071100 -2.62610800

H 0.92386000 5.00392400 -1.05181400

H -0.24369600 -2.81288800 1.31913700

H 0.70488500 -3.35110400 -0.07254700

H -0.75486100 -4.25905000 0.39163600

H 1.24653800 -0.55216900 3.26193700

H 1.84373400 -1.05059800 1.94189300

C -5.58148500 -2.28319500 0.58170500

C -6.36854500 -2.63045000 -0.68630400

H -6.25954200 -2.00062600 1.39321600

H -5.02003600 -3.15267200 0.93911000

H -5.69636800 -2.93243800 -1.49603600

H -6.95365100 -1.77243500 -1.03288200

H -7.05785700 -3.45806700 -0.48644100

Mc3

Ag 1.66039500 0.11336000 -0.63260100

O 3.75926300 0.63065200 -0.80323600

S 4.64082500 -0.58194700 -0.53223100

O 3.85643100 -1.83693800 -0.49817800

O 5.90243100 -0.57023200 -1.27154200

C 5.09739000 -0.29040500 1.24667100

F 5.75548700 0.86523200 1.39208000

F 5.86939900 -1.28450300 1.70317400

F 3.98318700 -0.23978800 2.00561600

C -4.35853200 1.78748700 0.59920600

C -5.67858000 2.04767200 0.92544000

C -3.96036300 0.45324900 0.36621000

C -6.61751400 0.99723400 1.01786500

C -4.92402700 -0.59662700 0.48140300

C -6.26250700 -0.32771300 0.79849500

C -2.70599700 -0.16037600 0.03759300

C -2.96808500 -1.59340200 -0.01007900

N -4.32116300 -1.81488100 0.25487700

C -1.40790400 0.35486800 -0.20555000

C -0.33538600 -0.52143900 -0.39060100

C -0.58731600 -1.99845500 -0.43736600

C -1.98111600 -2.48729800 -0.25690400

C -1.18139000 1.83381400 -0.25035200

C -0.43302200 2.47571900 0.74766600

C -1.68091600 2.59610100 -1.31753500

C -0.19419400 3.84979600 0.68280300

C -1.43640800 3.96868600 -1.38560000

C -0.69435300 4.59924100 -0.38388900

C 0.39289100 -2.80109200 0.47757300

H -3.63875900 2.59272000 0.52116200

H -5.99957900 3.06807300 1.10870000

H -7.64919600 1.23036200 1.26683700

H -7.00026800 -1.11950900 0.87260500

H -0.29090800 -2.28134600 -1.46914800

H -2.16848000 -3.55629200 -0.31904700

H -0.03585900 1.89320000 1.57417400

H -2.25185000 2.10775600 -2.10340900

H 0.38862400 4.33162000 1.46283500

H -1.81811800 4.54309200 -2.22538100

H -0.50071800 5.66686700 -0.43870700

H 0.21686300 -2.55173700 1.52822700

H 1.42809100 -2.55714300 0.22482900

H 0.23956400 -3.87713600 0.34316700

C -4.97943500 -3.11636300 0.26852000

C -5.52690700 -3.53667900 -1.09930000

H -5.78235400 -3.07456900 1.01133200

H -4.25594600 -3.84989900 0.63887000

H -4.72527000 -3.59880100 -1.84231300

H -6.27121200 -2.82016900 -1.46165500

H -6.00386500 -4.52012800 -1.02705400

Tc3

Ag 1.65527400 0.28485800 -0.25359100

O 3.72532200 0.92818800 -0.36106700

S 4.62882500 -0.25422800 -0.68904900

O 3.84435600 -1.44941400 -1.07667100

O 5.79782600 0.10056100 -1.49205700

C 5.28446200 -0.67246600 0.99997600

F 5.96027300 0.35771300 1.52030000

F 6.09742700 -1.73420900 0.93885000

F 4.26315600 -0.97004600 1.82886500

C -4.57512700 1.69732800 0.45702500

C -5.93683800 1.88588500 0.66657500

C -4.08415500 0.39177000 0.29637700

C -6.81487900 0.78929500 0.71483500

C -4.98585900 -0.70327700 0.36491000

C -6.35617600 -0.51744500 0.56562700

C -2.75982900 -0.17019900 0.09473900

C -2.94337800 -1.61014200 0.06445300

N -4.28427100 -1.89836100 0.22446700

C -1.48788500 0.38159100 -0.05377000

C -0.33224600 -0.47089400 -0.12873500

C -0.55931200 -1.91830000 -0.20794400

C -1.88783000 -2.47151800 -0.09400700

C -1.28348600 1.85902300 -0.11283100

C -0.55190100 2.52392400 0.88386900

C -1.77939200 2.59984800 -1.19713200

C -0.32713900 3.89911600 0.80048900

C -1.54533400 3.97294500 -1.28431900

C -0.82044300 4.62607300 -0.28467400

C 0.61178000 -2.88174400 -0.07359500

H -3.90268100 2.54555700 0.41660900

H -6.32740300 2.89100800 0.79175900

H -7.87604100 0.96136300 0.87183600

H -7.04567100 -1.35443000 0.60490200

H -0.44692100 -1.34054500 -1.28152300

H -2.01863600 -3.54822900 -0.13000500

H -0.16487500 1.96122500 1.72868700

H -2.33781600 2.09420400 -1.98065200

H 0.23894000 4.39927500 1.58115000

H -1.92300600 4.53021300 -2.13723000

H -0.63621500 5.69440100 -0.35436200

H 0.78170100 -3.08871600 0.98912300

H 1.53738800 -2.46503500 -0.48046600

H 0.39973100 -3.83232900 -0.57459300

C -4.87287500 -3.23308000 0.22369600

C -5.30349000 -3.70600900 -1.16846100

H -5.72615300 -3.21896000 0.90919500

H -4.14061900 -3.92090700 0.65833200

H -4.44956000 -3.74345400 -1.85268400

H -6.05329100 -3.03316200 -1.59686100

H -5.73777900 -4.70979400 -1.10729600

Mc4

Ag -1.22620000 0.95961200 0.23073700

O -2.96187800 1.03092100 -1.15200800

S -4.05651600 0.32384600 -0.36484800

O -3.60177300 0.07620600 1.03199000

O -5.40262100 0.84909500 -0.57368400

C -4.03367000 -1.36605800 -1.14135700

F -4.34327500 -1.29837500 -2.43877100

F -4.90255300 -2.17630800 -0.52838900

F -2.80050800 -1.90008300 -1.02450800

C 3.98551700 0.15173300 -1.43549900

C 4.91049400 -0.51357200 -2.23496600

C 3.11989200 -0.59574200 -0.62263200

C 4.98751100 -1.91634200 -2.23642500

C 3.22065900 -2.01238100 -0.63299200

C 4.14757500 -2.68453200 -1.43416100

C 2.06768200 -0.26972200 0.32660500

C 1.60596300 -1.51350900 0.85818100

N 2.28581600 -2.54746900 0.25269400

C 1.49988200 0.92475400 0.80505000

C 0.49102100 0.83245100 1.80695300

C 0.06614700 -0.41955300 2.35182900

C 0.62636400 -1.59369700 1.85712700

C 1.94502200 2.27926100 0.35870000

C 1.79081700 2.69237800 -0.97472200

C 2.48508000 3.18134300 1.28778500

C 2.16417500 3.97827400 -1.36671200

C 2.86530600 4.46508900 0.89264600

C 2.70372300 4.86762700 -0.43402300

C -0.98136600 -0.45891700 3.44154900

H 3.93960500 1.23445300 -1.44130100

H 5.58322700 0.06009900 -2.86566900

H 5.71734000 -2.41314000 -2.86945100

H 4.22162300 -3.76747200 -1.43181600

H 0.18817800 1.74998000 2.31077700

H 0.31126900 -2.55167700 2.25868300

H 1.36760400 2.00528900 -1.70319000

H 2.61633000 2.87011800 2.32070300

H 2.02641000 4.28655500 -2.39930500

H 3.28665600 5.15005300 1.62328000

H 2.99354300 5.86892900 -0.73986800

H -1.99224500 -0.43973800 3.01638900

H -0.88865700 0.40234000 4.11225300

H -0.88757600 -1.36978400 4.04099400

C 2.12349100 -3.96607000 0.54990700

C 3.04175800 -4.46106700 1.67232400

H 2.31070000 -4.52018700 -0.37528000

H 1.07281600 -4.13676900 0.80402900

H 2.84194300 -3.92715600 2.60713900

H 4.09445900 -4.30966800 1.41270100

H 2.88065300 -5.53062500 1.84661700

24. Cartesian coordianates of intermediates and transition statesgiven in Fig.9

Md1

Ag 1.41385300 2.61103800 -1.64211800

O 1.77052500 -1.89650000 -1.02615300

S 1.94376300 -2.59735100 0.28857300

O 0.95238100 -2.14433500 1.30967400

O 2.17646800 -4.04251100 0.21779000

C 3.54702500 -1.87610900 0.89049500

F 4.54201500 -2.15670300 0.04019300

F 3.86048700 -2.37183800 2.09539600

F 3.45459500 -0.53578300 1.00172900

C -2.41969700 0.05421800 2.63678100

C -3.62931800 -0.05448800 3.33110200

C -2.38717400 -0.30125200 1.29049700

C -4.78900500 -0.52751900 2.70587800

C -3.55999500 -0.77920100 0.69210100

C -4.77167000 -0.90759200 1.36170600

C -1.27794900 -0.38281600 0.26784600

C -1.99726900 -0.86063800 -0.93551300

N -3.26379700 -1.10213100 -0.67001100

C -0.41097500 0.85862000 -0.09086900

C -0.05731200 1.09468700 -1.36310900

C -0.55810200 0.34516600 -2.58046800

C -1.32362700 -0.99243700 -2.26769500

C 0.05391700 1.67412600 1.07084800

C 0.83116500 1.10324100 2.09415900

C -0.27826400 3.03746400 1.15553000

C 1.27791500 1.88838100 3.15905700

C 0.16727900 3.81785800 2.22504000

C 0.94914100 3.24501300 3.22989100

C 0.52805800 0.05885900 -3.63291000

O -0.57015800 -2.17528100 -2.25407900

H -1.52689200 0.41066600 3.13651200

H -3.66712700 0.23011600 4.37844900

H -5.71358700 -0.60623200 3.26968200

H -5.66734500 -1.28297100 0.87759900

H -1.30457400 1.00301500 -3.05561300

H -2.06963400 -1.12454700 -3.05985000

H 1.10049700 0.05281300 2.03934200

H -0.90180200 3.47790700 0.38218200

H 1.89384400 1.43666900 3.93227200

H -0.10550700 4.86902400 2.27607700

H 1.29820100 3.84974000 4.06277000

H 1.34490600 -0.52471100 -3.20162000

H 0.93379000 1.00436000 -4.00896500

H 0.11465600 -0.49929200 -4.48024200

H 0.30118500 -2.05952700 -1.77817000

H -0.54772400 -1.16911900 0.59006500

C -4.27723500 -1.61512400 -1.60916700

C -5.10383900 -0.49656100 -2.24556900

H -4.90986100 -2.30056300 -1.03916500

H -3.75686000 -2.20906300 -2.36184500

H -4.47304600 0.16372500 -2.84938800

H -5.60773600 0.10953900 -1.48650000

H -5.86615400 -0.93322400 -2.89865700

Td1

Ag -3.45469800 -1.19120400 -0.94453500

O 0.15221600 1.99720600 -1.85180500

S 1.12134000 2.62121600 -0.91979300

O 1.37219600 1.72536100 0.30050000

O 2.34067200 3.20311400 -1.47294200

C 0.18100700 4.03275700 -0.15748900

F -0.15500600 4.90879900 -1.10733000

F 0.93494400 4.64543600 0.75864900

F -0.93789900 3.58612900 0.43273100

C 1.59056200 -0.95413300 2.87783600

C 2.72565300 -1.17610900 3.65587500

C 1.68749900 -1.09969000 1.48982400

C 3.95942500 -1.51012100 3.07356100

C 2.93479500 -1.44997300 0.92836200

C 4.08464900 -1.64656500 1.69323800

C 0.76427700 -0.86266100 0.35068600

C 1.50243500 -1.29856900 -0.79397800

N 2.77663600 -1.55385400 -0.46797100

C -0.74178300 -0.94703600 0.28874800

C -1.33239200 -1.31748400 -0.86537600

C -0.58036700 -1.84626200 -2.07602200

C 0.92501700 -1.42858700 -2.18034300

C -1.50635200 -0.57184100 1.51652400

C -1.38157300 0.69695200 2.10792800

C -2.37759200 -1.50230200 2.11122100

C -2.12369200 1.02823700 3.24289200

C -3.11565600 -1.17089300 3.25015100

C -2.99332800 0.09813900 3.81849800

C -1.27279300 -1.57903600 -3.42129300

O 1.21300400 -0.29081800 -2.96470400

H 0.65072000 -0.67740400 3.34059100

H 2.65589600 -1.08317000 4.73589000

H 4.82883900 -1.66398400 3.70591000

H 5.03791500 -1.90073300 1.24044800

H -0.56037400 -2.94148600 -1.93713400

H 1.44031800 -2.24739200 -2.69636000

H -0.71766300 1.43217200 1.66801200

H -2.45364300 -2.49855500 1.68463600

H -2.02454100 2.02080600 3.67458400

H -3.77577100 -1.90947800 3.69813900

H -3.56576700 0.35911700 4.70467000

H -1.37729900 -0.50566300 -3.60312400

H -2.27106400 -2.03029300 -3.42271100

H -0.69906800 -2.00647200 -4.25113000

H 0.76128100 0.50669500 -2.60283000

H 1.02291400 0.43781300 0.21613900

C 3.86644400 -1.82924600 -1.41566200

C 4.16548300 -3.32307400 -1.55962200

H 4.74586100 -1.28785400 -1.05422600

H 3.58345200 -1.37740700 -2.36844100

H 3.30083000 -3.86340500 -1.95883500

H 4.43255300 -3.77142000 -0.59750600

H 5.00414800 -3.46499500 -2.24928800

Md2

Ag -3.80777500 -0.19082900 -0.86837400

O 0.66554200 1.56123700 -1.98992600

S 2.01773500 1.85053800 -1.50950700

O 2.29796400 1.02105900 -0.15988600

O 3.18107700 1.78386100 -2.37093900

C 1.97639800 3.56807500 -0.78320400

F 1.78400300 4.43295800 -1.77689000

F 3.13034400 3.82601100 -0.17638400

F 0.97514200 3.66759300 0.09304900

C 1.12630500 -0.82578500 3.08764600

C 2.23645900 -1.06261800 3.88756100

C 1.13357100 -1.27613500 1.75319700

C 3.36780600 -1.73923900 3.38819300

C 2.28093600 -1.97670200 1.27587800

C 3.40469200 -2.20511500 2.07998900

C 0.19648200 -1.22316500 0.64463200

C 0.79386600 -1.91387500 -0.40236100

N 2.05170300 -2.34557400 -0.04173300

C -1.17751200 -0.69384100 0.50058200

C -1.90736500 -1.08121500 -0.57429100

C -1.40379800 -2.14846100 -1.53470400

C 0.14157600 -2.14665900 -1.73576300

C -1.69808200 0.25521100 1.53059400

C -1.06099900 1.48041200 1.78609900

C -2.85196000 -0.05799900 2.27028800

C -1.57059900 2.37165900 2.73060100

C -3.36002700 0.83039700 3.22158200

C -2.72307400 2.05070300 3.45273400

C -2.11346200 -2.17717300 -2.89358800

O 0.62074000 -1.25294900 -2.73732700

H 0.26447000 -0.30285700 3.48664400

H 2.23423900 -0.72023700 4.91873600

H 4.22326700 -1.90432800 4.03729700

H 4.27401100 -2.73456100 1.70145700

H -1.61337000 -3.10919100 -1.03051000

H 0.41375800 -3.13658000 -2.11883400

H -0.16779400 1.74709500 1.23133100

H -3.33452900 -1.01765300 2.10858500

H -1.06736300 3.32017700 2.89961500

H -4.24773000 0.56187500 3.78890100

H -3.11631400 2.74309100 4.19229000

H -1.94821700 -1.24573400 -3.44359900

H -3.19207100 -2.31143500 -2.75423800

H -1.74205300 -3.00156800 -3.51377000

H 0.38670800 -0.33884700 -2.49154200

H 1.54481100 0.40270500 0.04121300

C 3.00610300 -3.02305600 -0.91720000

C 2.96928900 -4.54880800 -0.78589800

H 4.00363700 -2.64156000 -0.67527100

H 2.78950900 -2.70834900 -1.94134000

H 1.98582700 -4.94456800 -1.06099000

H 3.18467200 -4.86201000 0.24089400

H 3.71666900 -5.00047200 -1.44780400

Md3

Ag -3.91193200 -1.10864700 0.19949900

O 0.90188700 -2.25309500 -1.76523400

S 2.36045200 -2.31217600 -1.63498700

O 2.75447200 -2.35604400 -0.09104300

O 3.15862900 -3.26779200 -2.37955100

C 2.99523500 -0.61950000 -2.07775200

F 2.80452300 -0.42414000 -3.38273600

F 4.29287700 -0.52671200 -1.79587800

F 2.32128300 0.30611000 -1.38964800

C 0.57605700 3.37902900 0.14532100

C 1.60940000 4.30460200 0.21107500

C 0.72703900 2.13522900 0.78604200

C 2.80166600 4.01987100 0.90717200

C 1.93879300 1.87084300 1.48900700

C 2.98037300 2.80477900 1.55752600

C -0.10276400 0.96496000 0.94977900

C 0.61204800 0.08454900 1.73837400

N 1.85583000 0.60279800 2.04715500

C -1.43298500 0.58335100 0.44094800

C -2.07093600 -0.46510000 1.02336600

C -1.45468700 -1.16290100 2.23176100

C 0.08205700 -1.26659800 2.09309900

C -1.98737400 1.32011100 -0.73255500

C -1.27175500 1.36839400 -1.94111400

C -3.23238800 1.96740800 -0.66387300

C -1.79945500 2.02265400 -3.05398500

C -3.75667300 2.63006300 -1.77731700

C -3.04389100 2.65518900 -2.97699800

C -2.07541000 -2.52169000 2.57530800

O 0.44851500 -2.26417000 1.09126400

H -0.33646800 3.61191900 -0.39246300

H 1.49819300 5.26681100 -0.28124500

H 3.59309500 4.76358900 0.94078900

H 3.89755500 2.59493600 2.10024000

H -1.60906200 -0.49155900 3.09515400

H 0.50809100 -1.65911400 3.02039300

H -0.30383600 0.87959300 -2.00426700

H -3.77378600 1.97068400 0.27821900

H -1.23848000 2.03733800 -3.98478200

H -4.71610000 3.13575100 -1.70136900

H -3.44983800 3.16978100 -3.84387300

H -1.93131500 -3.24040000 1.76236700

H -3.15145600 -2.40968700 2.74691500

H -1.62713900 -2.94296300 3.48367300

H -0.03906000 -2.05669900 0.26797600

H 1.89496900 -2.31195800 0.46916200

C 2.86693200 -0.00730300 2.90295700

C 2.74336400 0.40030300 4.37519900

H 3.84839500 0.27355800 2.50784500

H 2.79365600 -1.09357500 2.79622600

H 1.77772200 0.09024500 4.78907400

H 2.82639700 1.48585800 4.48809300

H 3.53721800 -0.07043900 4.96595700

Td2

Ag 3.84871300 -0.99565800 -0.27991600

O -0.50303800 -1.86045100 1.56870500

S -1.97099100 -2.14163100 1.85170900

O -2.69025900 -2.42092200 0.56224100

O -2.23508100 -3.03811000 2.96917500

C -2.60090400 -0.47267200 2.36679200

F -1.93664100 -0.05146100 3.44829700

F -3.90356600 -0.54223500 2.64909600

F -2.41528000 0.41273000 1.37908300

C -0.77459300 3.30991900 -0.50085100

C -1.83572500 4.19670900 -0.61395600

C -0.92831000 1.99370600 -0.97635500

C -3.05914800 3.80116500 -1.19475300

C -2.17045100 1.61734300 -1.56618400

C -3.24228300 2.51346500 -1.68057700

C -0.07467600 0.83377600 -1.04358400

C -0.80898900 -0.15312800 -1.67474700

N -2.08491200 0.29616700 -1.97243100

C 1.29510700 0.55950400 -0.57795000

C 1.93643100 -0.53352000 -1.06169900

C 1.27674700 -1.40314000 -2.12515000

C -0.24807100 -1.49626400 -1.94166500

C 1.89262700 1.45672600 0.45505100

C 1.27236200 1.60576600 1.70729500

C 3.08733000 2.15340200 0.20824200

C 1.84603100 2.41254800 2.68986700

C 3.65680500 2.96722300 1.19188000

C 3.03953900 3.09550500 2.43703400

C 1.91014200 -2.78782200 -2.31353300

O -0.52240900 -2.46287300 -0.80517500

H 0.16077100 3.62501400 -0.05179000

H -1.72533600 5.21396700 -0.24895900

H -3.87268900 4.51772800 -1.26713000

H -4.18409100 2.21910100 -2.13414200

H 1.37881400 -0.85780700 -3.08049500

H -0.70203500 -2.00627900 -2.79401300

H 0.34827300 1.07377600 1.91191000

H 3.55314500 2.07347100 -0.77040600

H 1.36097100 2.50503900 3.65801300

H 4.57547100 3.50819800 0.97884700

H 3.48045800 3.72728900 3.20353200

H 1.85111000 -3.38116100 -1.39625900

H 2.96606500 -2.67627100 -2.58020800

H 1.41328800 -3.34685500 -3.11614600

H -0.26086100 -2.10016300 0.18957400

H -1.51540700 -2.55121600 -0.60170700

C -3.14652000 -0.45333100 -2.63380400

C -3.16304200 -0.27349800 -4.15550700

H -4.09714100 -0.13177700 -2.19746200

H -3.03856900 -1.50921200 -2.36727400

H -2.22872300 -0.62542900 -4.60663000

H -3.28888600 0.78057700 -4.42229100

H -3.99070400 -0.84189700 -4.59419600

1

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