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O -0.12263500 0.86976800 3.42783400
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C -2.01146800 -0.47085800 3.62383200
C -0.41024200 -2.73534800 4.08756000
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C -1.76132300 -2.87837100 4.08861500
C 1.64471900 -1.30377900 4.31821200
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H 2.27496600 -2.17295200 4.07030500
H -2.22886400 -3.84775700 4.28408400
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H -4.84088600 1.44206000 3.48566200
C -4.00735400 -1.82675300 3.98243600
C -4.79501600 -0.70152100 3.85190000
H -4.45888700 -2.80486000 4.17402400
H -5.88174100 -0.78402900 3.94650300
127
structure (S)-TS
 C                 -4.20078100   -1.13136200   -0.68412600
 C                 -5.28989500   -1.67296000   -1.44423300
 C                 -4.41175200    0.05175800    0.00659600
 C                 -5.23366100   -2.94895000   -2.06560700
 C                 -6.50569200   -0.92766000   -1.55363200
 C                 -5.61205500    0.78642100   -0.09240200
 C                 -6.29955200   -3.44045800   -2.78290500
 H                 -4.32921100   -3.55387600   -1.95760600
 C                 -7.58146300   -1.45542900   -2.31332300
 C                 -6.63044900    0.31356400   -0.87765800
 C                 -7.48403600   -2.68317100   -2.92223800
 H                 -6.23127100   -4.43002000   -3.24395000
 H                 -8.49958400   -0.86382600   -2.39260500
 H                 -7.56588200    0.87387200   -0.97327700
 H                 -8.32245700   -3.08176500   -3.50022700
 C                 -2.87945600   -1.79602400   -0.58093200
 C                 -2.10472200   -2.11255800   -1.74341200
 C                 -2.34663400   -2.07479600    0.67090300
 C                 -2.48277900   -1.71141900   -3.05158800
 C                 -0.88275500   -2.83341200   -1.58973400
 C                 -1.09640100   -2.73600400    0.83792200
 C                 -1.73221000   -2.06717700   -4.14806100
 H                 -3.38379500   -1.10668800   -3.18460300
 C                 -0.14193800   -3.20568700   -2.73964200
 C                 -0.41148900   -3.13414400   -0.28891600
 C                 -0.56308100   -2.84477300   -3.99637100
 H                 -2.04401700   -1.74510800   -5.14581500
 H                  0.78425900   -3.77462100   -2.60193900
 H                  0.53340500   -3.68165000   -0.19222800
 H                  0.01662900   -3.13690000   -4.87632100
 O                 -3.41910800    0.54155700    0.80741800
 O                 -3.04469600   -1.74408100    1.79484700
 P                 -3.20084700   -0.17445300    2.29526000
 O                 -4.41852800   -0.09803100    3.13772000
 O                 -1.85924700    0.36756800    2.74518600
 C                 -0.58329600   -3.00539200    2.20447600
 C                  0.62347700   -2.46628100    2.69380100
 C                 -1.32598300   -3.85080500    3.04133800
 C                  1.05606500   -2.79809300    3.98593000
 C                 -0.88625500   -4.17593200    4.31786400
 C                  0.31339700   -3.64950600    4.79381900
 H                  1.98920400   -2.37682800    4.37295500
 H                  0.66854900   -3.89596000    5.79794100
 H                 -1.48342600   -4.84311900    4.94541400
 H                 -2.26779200   -4.26177400    2.66616000
 H                 -5.69138200    1.72042600    0.47223600
 P                  1.66038700   -1.32514400    1.69595000
 Au                 0.65117300    0.01968800   -0.01813100
 C                  3.04655600   -2.37831000    1.11613900
 C                  2.97968400   -3.77503100    1.11895700
 C                  4.19504300   -1.75269800    0.61154700
 C                  4.04103000   -4.53075000    0.61782800
 H                  2.10061600   -4.28537600    1.52752200
 C                  5.25659800   -2.50716500    0.12384900
 H                  4.26578700   -0.65787800    0.61251200
 C                  5.17978800   -3.90122600    0.12211000
 H                  3.97685200   -5.62227100    0.62650600
 H                  6.14802200   -2.00134200   -0.26137200
 H                  6.01228300   -4.49616800   -0.26324800
 C                  2.46400200   -0.19080000    2.89608400
 C                  3.65844700   -0.49603500    3.56172900
 C                  1.85954400    1.05452200    3.11021500
 C                  4.24245300    0.43601300    4.41755700
 H                  4.14824900   -1.46349200    3.40419600
 C                  2.44466000    1.98237600    3.96908200
 H                  0.92861200    1.31219500    2.59379200
 C                  3.63976000    1.67771600    4.61878200
 H                  5.17807200    0.19018700    4.92830100
 H                  1.96272500    2.95234700    4.12261100
 H                  4.10377500    2.40922300    5.28638000
 C                 -0.00174600    1.47190500   -1.37157800
 C                 -1.24273200    2.15810200   -1.19319100
 C                  0.82378400    2.06806500   -2.29109600
 H                 -2.03465100    1.68973400   -0.59641100
 H                 -1.61753300    2.79063500   -2.00780100
 H                  0.56422800    3.05611100   -2.70533200
 C                  2.29308300    0.23926400   -3.17935700
 C                  2.91755700   -0.68215300   -2.33840500
 C                  1.98192300   -0.10688200   -4.49634700
 C                  3.22265100   -1.95604700   -2.81376800
 H                  3.17564100   -0.38955500   -1.31737800
 C                  2.30207400   -1.37492100   -4.97097900
 H                  1.51332800    0.63986700   -5.14357000
 C                  2.92335000   -2.29857500   -4.13107400
 H                  3.70597700   -2.67832500   -2.14710700
 H                  2.06915100   -1.64198600   -6.00577100
 H                  3.17316200   -3.29567300   -4.50577700
 S                  3.34062500    2.68569400   -2.94907200
 O                  2.78687900    4.00545400   -2.66888500
 O                  3.99893400    2.40392300   -4.21540800
 C                  4.41603100    2.19474200   -1.62901800
 C                  4.03324600    2.46042300   -0.31161600
 C                  5.59055500    1.50710500   -1.91888100
 C                  4.84026900    2.01533800    0.72637800
 H                  3.11081200    3.00916100   -0.10313200
 C                  6.39445000    1.08090400   -0.86447700
 H                  5.86571600    1.30974800   -2.95812300
 C                  6.03273000    1.31890000    0.46710300
 H                  4.54121800    2.20641600    1.76461900
 H                  7.32707400    0.54967100   -1.08070300
 C                  6.87374100    0.82069500    1.59803700
 H                  7.86815700    0.49692200    1.25829400
 H                  7.00062900    1.59160500    2.37455800
 H                  6.39059000   -0.04258700    2.09053900
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 H                 -1.39019500    1.69603800    2.32359200
 O                 -0.90348100    2.52760100    1.94009500
 C                 -1.57593900    3.31399600    1.14689300
 C                 -0.86905900    3.91497100    0.06235000
 C                 -2.96825400    3.61077200    1.35167600
 C                 -1.56254800    4.88883600   -0.74539200
 C                 -3.63040600    4.49099200    0.44784400
 C                 -2.89268800    5.12294500   -0.60545400
 C                  0.62098700    4.00821000    0.16660300
 H                  1.05706500    3.07001900    0.53895500
 H                  1.08492400    4.26280900   -0.79951700
 H                  0.88921200    4.80777000    0.87989800
 H                 -0.98339200    5.40481200   -1.51959800
 H                 -3.41547900    5.82545700   -1.26118700
 C                 -3.67575000    3.10235200    2.46313200
 C                 -5.00850900    3.40266800    2.64955000
 H                 -3.16456500    2.45978300    3.18396300
 H                 -5.54302400    2.98362200    3.50571900
 C                 -4.99751500    4.77092700    0.65460800
 C                 -5.67641600    4.23306300    1.73098600
 H                 -5.50741600    5.43872400   -0.04676200
 H                 -6.73485300    4.46574400    1.87861600
127
structure 9a
C -4.85798700 -0.13472200 -0.13047100
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 C                 -1.55366800    0.00958800   -3.46285100
 C                 -1.80476500    1.31515400   -4.16391800
 C                 -1.37413000    0.74014400   -1.51219600
 C                 -1.11443000   -0.18065900   -0.45985700
 C                 -2.05652700   -0.55219700    0.48043500
 N                 -3.36084000   -0.15497100    0.69128500
 S                 -4.16849200   -0.69506000    2.13351500
 C                 -5.36887900   -1.81087600    1.47733600
 C                 -6.69723900   -1.40996200    1.37421600
 C                 -7.61116500   -2.27554500    0.78146200
 C                 -7.21280500   -3.52519400    0.29251500
 C                 -5.86387600   -3.89716900    0.41293300
 C                 -4.93657000   -3.05210100    1.00550800
 C                 -8.20178100   -4.46164800   -0.32277600
 O                  0.75193500    0.30800600   -3.71565000
 Au                 0.84305700   -0.85289800   -0.06855100
 P                  2.97297700   -1.71417700    0.66928900
 C                  3.86252800   -2.81919200   -0.49043000
 C                  4.09696800   -4.17164200   -0.23383700
 C                  4.80072100   -4.94366100   -1.16036300
 C                  5.27466700   -4.36734200   -2.33638100
 C                  5.04185300   -3.01381600   -2.59280200
 C                  4.33433100   -2.24151500   -1.67763000
 C                  4.32493800   -0.56075100    1.15012200
 C                  4.06518600    0.78410400    1.46589900
 C                  5.14269300    1.64253900    1.72554900
 C                  6.45120500    1.17916700    1.71205200
 C                  6.70751500   -0.16277300    1.43183100
 C                  5.65261400   -1.01917000    1.14345100
 C                  2.69102300    1.32403900    1.58355200
 C                  2.24006200    2.32401000    0.67767500
 C                  1.01340000    2.95690200    0.83233500
 C                  0.10992800    2.45976900    1.83032500
 C                  0.53883700    1.42186600    2.71192600
 C                  1.85151500    0.90831000    2.59044800
 C                 -0.36217600    0.89085100    3.66953300
 C                 -1.65229600    1.35509800    3.75763000
 C                 -2.08422700    2.37855400    2.88636600
 C                 -1.22897500    2.91573400    1.95051100
 C                  0.66578200    4.08871800   -0.06093300
 C                  0.29694900    5.38090600    0.44411900
 C                 -0.06522600    6.41722100   -0.47268000
 C                 -0.00747900    6.16883400   -1.86817700
 C                  0.41822300    4.95613500   -2.34178600
 C                  0.75876400    3.92776000   -1.43593200
 C                 -0.44535200    7.69015500    0.02546700
 C                 -0.44330000    7.95360100    1.37391200
 C                 -0.04392700    6.94700500    2.28079900
 C                  0.31552500    5.69838100    1.82890500
 O                  1.15519200    2.73081000   -1.95350200
 P                  2.76257800    2.29968900   -1.92045900
 O                  2.73089700    0.79611400   -2.11501700
 O                  3.08189900    2.67979500   -0.33235800
 O                  3.59219500    3.20736300   -2.74838600
 C                  2.66804400   -2.76193500    2.14294800
 C                  3.53699400   -2.81553100    3.23768100
 C                  3.25165000   -3.65081100    4.31731400
 C                  2.10461200   -4.44185000    4.30850800
 C                  1.23502900   -4.39453100    3.21921300
 C                  1.51063900   -3.55301400    2.14514800
 O                 -4.84681600    0.46375200    2.69522300
 O                 -3.18671500   -1.43920300    2.91030100
 C                 -4.17843300    0.62795400   -0.18478600
 C                 -4.26566700    2.01098400   -0.01000000
 C                 -5.05668800    2.76502600   -0.87015500
 C                 -5.77794400    2.13891900   -1.88766000
 C                 -5.71506200    0.75487000   -2.03901000
 C                 -4.91648400   -0.00473900   -1.18694100
 H                  0.63466400    4.93706200    2.54556000
 H                 -0.01288200    7.16373600    3.35249800
 H                 -0.72928900    8.46490500   -0.69459100
 H                 -0.28443900    6.97140900   -2.55903000
 H                 -0.73326800    8.94047500    1.74526400
 H                 -1.58728800    3.69506800    1.27076300
 H                 -3.11773700    2.73298500    2.95311800
 H                 -0.00991900    0.08591300    4.32379300
 H                  2.18964800    0.14383300    3.30021800
 H                 -2.35193200    0.92564200    4.47958100
 H                  5.86598800   -2.06494300    0.89871200
 H                  7.73320600   -0.54132600    1.42530600
 H                  7.27543900    1.86583800    1.92371200
 H                  4.93289700    2.69290500    1.95019600
 H                  0.50910200    4.74753600   -3.41120000
 H                  4.44150300   -2.19867900    3.25501000
 H                  0.81986200   -3.50751300    1.29329200
 H                  3.93311400   -3.68189900    5.17209000
 H                  0.33131100   -5.01007700    3.20980600
 H                  1.88390600   -5.09528900    5.15722500
 H                  3.73849100   -4.63088300    0.69345000
 H                  4.13687700   -1.17981200   -1.87808700
 H                  4.98437100   -6.00212100   -0.95488600
 H                  5.41330100   -2.55886700   -3.51558200
 H                  5.83053800   -4.97323500   -3.05754900
 H                 -2.36116500    1.20950300   -1.61773400
 H                 -1.73620900   -1.22485100    1.28577800
 H                 -3.69214400    2.47841300    0.79250400
 H                 -4.85515600   -1.09218100   -1.29389200
 H                 -5.11403200    3.84917900   -0.74296900
 H                 -6.28988500    0.26064600   -2.82743500
 H                 -6.40123300    2.73377200   -2.56082400
 H                 -7.00205300   -0.42747600    1.74409200
 H                 -3.88580000   -3.34615700    1.09401800
 H                 -8.65884300   -1.97246700    0.69073900
 H                 -5.54149600   -4.87230800    0.03399500
 H                 -8.53580000   -5.21133200    0.41478900
 H                 -9.09722500   -3.93271300   -0.67981100
 H                 -7.76157100   -5.01750300   -1.16449200
 H                 -0.54430200    1.38464100   -1.82708600
 H                 -1.07129300    2.08382200   -3.87819200
 H                 -1.73708300    1.18598900   -5.25682800
 H                 -2.81608400    1.68647200   -3.93176900
 H                  1.56855400    0.29241600   -3.11350000
 H                 -3.65751200   -0.53112800   -3.48842700
 H                 -3.29536400   -2.87020700   -2.73139600
 C                 -0.88840800   -4.04181600   -2.36852100
 C                  0.39399100   -4.55236900   -2.33753700
 H                 -1.74595400   -4.67505100   -2.11938200
 H                  0.55885800   -5.59593600   -2.05413900
 C                  1.29464100   -2.42538700   -3.03511800
 C                  1.49180200   -3.74609100   -2.69193400
 H                  2.14987900   -1.79713000   -3.30190600
 H                  2.50140000   -4.16585000   -2.69389800
127
structure (S)-TSc
C 3.38774400 -1.54039100 2.02917800
C 4.06631200 -0.53499400 2.63549300
C 3.35959000 0.47919000 3.36460300
C 1.94644700 0.38994200 3.52222800
C 1.23217000 -0.67997100 2.86772700
C 1.94420900 -1.58510000 2.02524500
C 1.30969600 -2.87133200 1.60473100
C 1.52370900 -0.10888000 0.50566200
C 0.94033400 -0.85450200 -0.56059300
C 1.69908600 -1.39643400 -1.56603900
N 3.04642000 -1.14649300 -1.83857800
S 3.92026700 -2.32173200 -2.74932000
C 4.62488600 -3.35404200 -1.49477200
C 5.96177100 -3.18996400 -1.13898600
C 6.47927600 -3.96206500 -0.10413800
C 5.68161200 -4.88950900 0.57883300
C 4.34578900 -5.04667200 0.17983000
C 3.81092800 -4.29026700 -0.85548600
C 6.23227100 -5.68608800 1.71733400
O -0.05374400 -0.84923000 2.99887900
Au -1.12725100 -1.09360500 -0.39607400
P -3.46569000 -1.44165800 -0.00802300
C -3.65326000 -2.87655400 1.11549300
C -4.47179100 -3.97143700 0.82439700
C -4.56045400 -5.03448600 1.72355000
C -3.83896300 -5.00691000 2.91441900
C -3.01953000 -3.91569800 3.20779500
C -2.92011200 -2.85670500 2.31089800
C -4.47702200 -0.12769400 0.79913400
C -4.24730500 1.24725500 0.56635700
C -5.01826000 2.18661800 1.26341400
C -6.01095100 1.79081400 2.15127700
C -6.24674200 0.43537800 2.36899700
C -5.47924100 -0.51259700 1.70146800
C -3.21803000 1.70404600 -0.39445000
C -2.16400700 2.56977600 0.01966000
C -1.10640200 2.91082500 -0.81573800
C -1.06305000 2.33740600 -2.13342200
C -2.15561300 1.53572600 -2.58082800
C -3.22232700 1.25858600 -1.69635800
C -2.13066400 0.95740700 -3.87565700
C -1.04867000 1.13104800 -4.70416600
C 0.04914400 1.89968900 -4.25932800
C 0.03970600 2.48741100 -3.01439900
C -0.00342400 3.76256700 -0.30155200
C 0.47856600 4.92392200 -0.99446200
C 1.65120600 5.59189400 -0.52061700
C 2.28957200 5.13600700 0.66142600
C 1.76636000 4.08896800 1.37243400
C 0.61509600 3.42501700 0.89641600
C 2.14664400 6.71812300 -1.22730200
C 1.49844800 7.19913500 -2.33931200
C 0.31060400 6.57428200 -2.78026400
C -0.18355800 5.46918800 -2.12676600
O 0.14463100 2.38608900 1.64091400
P -1.27029000 2.53435600 2.50167500
O -1.62451000 1.09882800 2.82688300
O -2.22930400 3.09390500 1.27715900
O -1.18891000 3.59676900 3.53242300
C -4.38829600 -1.92289500 -1.51383700
C -5.75307400 -1.65879700 -1.67447900
C -6.40923100 -2.05818100 -2.83724100
C -5.71017200 -2.72563000 -3.84201100
C -4.35091600 -2.99385100 -3.68555800
C -3.69011200 -2.58996800 -2.52777200
O 4.98336700 -1.60573200 -3.43502100
O 2.92867000 -3.09555500 -3.48392700
C 3.69890200 0.09236800 -1.53950400
C 3.15184400 1.26475800 -2.06559900
C 3.67817600 2.49934400 -1.70435100
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H -0.64728900 -0.00286400 3.02884400
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H 5.15884900 -0.48212300 2.59180100
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C 3.36116200 2.49219700 4.72252800
H 5.12702800 1.62520900 3.84000400
H 3.90623600 3.32088800 5.18310800
C 1.28035600 1.33639700 4.32716800
C 1.97322900 2.37792700 4.91133500
H 0.20190900 1.25479600 4.48350400
H 1.43368900 3.11668700 5.50908900
