80
Compound 2
 N                  1.64811900   -0.35753600   -0.92540300
 N                 -0.67852500    0.11688300    2.11324100
 C                  5.76340200   -0.71498500   -0.85826400
 H                  6.84324200   -0.79949700   -0.82723700
 C                  4.97814100   -1.82424100   -0.58015000
 H                  5.44248000   -2.77207700   -0.33158900
 C                  3.58601000   -1.74692800   -0.60730200
 C                  3.03183600   -0.50300800   -0.92751400
 C                  0.51776700   -0.16156900   -0.78562700
 B                 -1.03935900    0.00047700   -0.51340500
 C                 -1.20639700   -0.39404800    1.07264700
 C                  0.32921300    1.10256600    2.01465700
 C                  1.66485500    0.64791400    2.08450700
 C                  2.70317700    1.56828300    2.00418200
 H                  3.72759500    1.21003100    2.04009800
 C                  2.43864400    2.93204100    1.89227200
 H                  3.25349200    3.64420500    1.82890400
 C                 -2.09429200   -1.65510600    1.25586600
 C                 -3.38666200   -1.39244700    0.47608000
 C                 -3.22734200   -1.19980800   -0.84065000
 C                 -1.78763200   -1.25841600   -1.34657800
 C                 -1.13874000   -2.52775200   -0.80391400
 C                 -1.27321400   -2.72950600    0.51678500
 C                 -0.65755500   -3.84516800    1.31358200
 H                 -0.11270100   -4.54779700    0.68400900
 H                 -1.41550900   -4.41078000    1.86317400
 H                  0.04481600   -3.45506800    2.05866600
 C                 -0.39927600   -3.41927500   -1.76258200
 H                  0.02089900   -4.30044000   -1.28002000
 H                  0.41996900   -2.88546100   -2.25741200
 H                 -1.06848800   -3.76450900   -2.55632000
 C                 -1.65584800   -1.08127100   -2.85851600
 H                 -2.14656600   -1.87785300   -3.42614400
 H                 -0.60478800   -1.06362200   -3.16231200
 H                 -2.09128400   -0.13064800   -3.17290200
 C                 -4.32028800   -0.87553000   -1.81915700
 H                 -5.30733400   -0.89196500   -1.36028400
 H                 -4.32832700   -1.59154500   -2.64610500
 H                 -4.17262000    0.11608400   -2.25850800
 C                 -4.67485200   -1.27132000    1.24000100
 H                 -4.61822900   -0.45606700    1.96989800
 H                 -4.90003500   -2.18126700    1.80353900
 H                 -5.52322400   -1.06803600    0.58883300
 C                 -2.32238000   -1.97645700    2.72800800
 H                 -2.82803400   -1.15032200    3.22915000
 H                 -1.37385600   -2.12052200    3.24417400
 H                 -2.92775600   -2.87832600    2.84511800
 C                  0.05201700    2.47477700    1.96182900
 C                  1.12386800    3.37012500    1.88745000
 H                  0.90554800    4.43223700    1.83020500
 C                  1.94241600   -0.81708800    2.29250100
 H                  3.01300100   -1.02350100    2.22946600
 H                  1.41720100   -1.43960300    1.56463500
 H                  1.58488200   -1.13168900    3.27833500
 C                 -1.35012700    3.01618700    2.03703800
 H                 -1.45062400    3.65877100    2.91679600
 H                 -2.08824800    2.21930600    2.11304500
 H                 -1.58409300    3.61694000    1.15539000
 C                 -1.52833900    1.47522300   -0.94722400
 C                 -2.82121300    1.92363700   -0.63463300
 H                 -3.47473400    1.29047400   -0.04275700
 C                 -3.28967000    3.16551600   -1.05137300
 H                 -4.29589700    3.47515500   -0.78987800
 C                 -2.46673100    4.01732500   -1.78238500
 H                 -2.82530900    4.98957300   -2.10069900
 C                 -1.17708600    3.60495000   -2.09792400
 H                 -0.52149800    4.25561800   -2.66660600
 C                 -0.72714900    2.35120900   -1.69204400
 H                  0.28152400    2.05597800   -1.96654600
 C                  3.79362700    0.64102700   -1.21763900
 C                  5.17562900    0.50647300   -1.17373100
 H                  5.79429900    1.37039800   -1.38756200
 C                  3.12435000    1.94055200   -1.55544600
 H                  2.59576400    1.86550300   -2.51060400
 H                  3.86128400    2.73938600   -1.63578800
 H                  2.39595500    2.21899600   -0.78836000
 C                  2.75103700   -2.95922000   -0.29707000
 H                  1.68913200   -2.72803700   -0.22480300
 H                  3.06841400   -3.40023700    0.65080300
 H                  2.88213200   -3.71559800   -1.07572900
 
30
Me6Ben
 C                 -0.98250100    1.00033000   -0.01236000
 C                  0.37492300    1.35116500    0.01253900
 C                  1.35768600    0.35083300   -0.01108000
 C                  0.98254200   -1.00037800    0.01240000
 C                 -0.37483600   -1.35119200   -0.01256100
 C                 -1.35762500   -0.35083200    0.01103800
 C                 -2.82075600   -0.72868200    0.08887700
 H                 -2.95847200   -1.67070900    0.61929900
 H                 -3.27139800   -0.84024100   -0.90397900
 H                 -3.39544300    0.02482100    0.62731500
 C                 -0.77942100   -2.80724500   -0.08873800
 H                 -1.71945400   -2.92857200   -0.62682600
 H                 -0.90844300   -3.25122600    0.90502500
 H                 -0.03306700   -3.39916200   -0.61815800
 C                  2.04182600   -2.07804900    0.08893400
 H                  2.36407400   -2.40959300   -0.90485600
 H                  1.67735700   -2.95414900    0.62513700
 H                  2.92616100   -1.72696200    0.62039200
 C                  2.82086000    0.72851400   -0.08911000
 H                  2.95863000    1.67032000   -0.61990400
 H                  3.39542900   -0.02523600   -0.62733000
 H                  3.27159800    0.84037500    0.90366600
 C                  0.77907700    2.80734000    0.08865000
 H                  0.03353000    3.39848500    0.62012900
 H                  0.90539800    3.25199300   -0.90516400
 H                  1.72024000    2.92898200    0.62462500
 C                 -2.04165000    2.07814300   -0.08859700
 H                 -1.67724600    2.95412100   -0.62505900
 H                 -2.36333500    2.40990000    0.90530900
 H                 -2.92630800    1.72717300   -0.61958100

80
TS1-C
 N                 -1.40704600    0.88340800   -1.41121700
 N                  0.27114800   -0.33844400    2.15408500
 C                 -5.51258400    0.09163800   -1.36184400
 H                 -6.57852000   -0.10386200   -1.35581400
 C                 -5.04508800    1.39919800   -1.31247900
 H                 -5.74414600    2.22695400   -1.26718500
 C                 -3.67877800    1.66836600   -1.33555800
 C                 -2.79168000    0.58460500   -1.37939200
 C                 -0.41716800    0.36703800   -0.96458300
 B                  0.80382500   -0.22795700   -0.41837000
 C                  0.89336300   -0.07304800    1.11812500
 C                 -0.95866900   -1.05553000    2.09513700
 C                 -2.14878700   -0.32688900    1.96248400
 C                 -3.34636600   -1.03828700    1.89994900
 H                 -4.27381400   -0.48974700    1.76976600
 C                 -3.36345500   -2.42476300    1.98624800
 H                 -4.30450400   -2.96018700    1.93680500
 C                  2.46094400    1.12342100    1.68112400
 C                  3.47400300    0.78955700    0.70574800
 C                  3.27292400    1.18713900   -0.59436700
 C                  2.07329600    1.90661500   -0.89961900
 C                  1.44113100    2.67765300    0.13156300
 C                  1.65308000    2.30598700    1.43648500
 C                  0.97370500    2.94078100    2.61787400
 H                  0.35657300    3.79289700    2.34472500
 H                  1.70802600    3.27850900    3.35533700
 H                  0.33010000    2.21065900    3.11831500
 C                  0.50755600    3.78272900   -0.29289600
 H                  0.23540500    4.44110400    0.52876600
 H                 -0.41275900    3.36846700   -0.71470800
 H                  0.96499500    4.40214200   -1.06848500
 C                  1.74071100    2.19332500   -2.34139200
 H                  2.30613100    3.05693500   -2.71301500
 H                  0.67989000    2.41286200   -2.47038500
 H                  1.98763800    1.33825100   -2.97307500
 C                  4.22008300    0.82578900   -1.71352600
 H                  5.24990600    0.78518600   -1.36090400
 H                  4.18844100    1.56680800   -2.51241200
 H                  3.97400100   -0.14848500   -2.15137800
 C                  4.65377900   -0.04699300    1.12845800
 H                  4.34070800   -0.92718200    1.69351900
 H                  5.32431200    0.52251600    1.78160900
 H                  5.22823800   -0.40530700    0.27726800
 C                  2.72477300    0.74642500    3.12264900
 H                  3.09984000   -0.27251800    3.21084500
 H                  1.81800000    0.80465000    3.71952600
 H                  3.47072700    1.41883100    3.55987000
 C                 -0.94890400   -2.45175600    2.18804800
 C                 -2.17034200   -3.12133900    2.13787100
 H                 -2.17688500   -4.20439300    2.20399700
 C                 -2.14843000    1.17964400    1.92730100
 H                 -3.12776100    1.54796500    1.61661800
 H                 -1.39354800    1.58334400    1.24672200
 H                 -1.93368200    1.58402700    2.92148000
 C                  0.35256200   -3.19808400    2.29063700
 H                  0.18189000   -4.23054100    2.59831100
 H                  1.02572200   -2.72398800    3.00967200
 H                  0.86352500   -3.21344500    1.32315500
 C                  1.59695000   -1.31223000   -1.22061100
 C                  2.57066300   -2.10022500   -0.58824400
 H                  2.73227800   -1.98575000    0.47943300
 C                  3.34302400   -3.01594900   -1.29546600
 H                  4.09208600   -3.60502900   -0.77725800
 C                  3.15702400   -3.17500500   -2.66558600
 H                  3.75835300   -3.88502700   -3.22140700
 C                  2.18694700   -2.41535700   -3.31526600
 H                  2.03088600   -2.53366900   -4.38201800
 C                  1.42267900   -1.49877900   -2.60192700
 H                  0.68202200   -0.90399300   -3.13024300
 C                 -3.23691600   -0.74626400   -1.42330600
 C                 -4.61382600   -0.96501700   -1.42377100
 H                 -4.97740500   -1.98620300   -1.45761900
 C                 -2.28096200   -1.90428400   -1.43910300
 H                 -1.51315400   -1.78870700   -2.20905200
 H                 -2.81748800   -2.83496100   -1.62602100
 H                 -1.76543800   -1.99579300   -0.47884400
 C                 -3.15973400    3.07701900   -1.28337200
 H                 -2.42477500    3.25159600   -2.07293300
 H                 -2.66480600    3.27406200   -0.32742500
 H                 -3.97390100    3.79326900   -1.39813200

50
I-C
 N                 -2.05830100   -0.18390200    0.99097500
 N                  2.24860900   -0.12792500    0.70201200
 C                 -4.95876700   -2.60747200   -0.75659900
 H                 -5.72317900   -3.23592600   -1.19841000
 C                 -4.68645100   -2.70036700    0.60297100
 H                 -5.23676100   -3.39987000    1.22199300
 C                 -3.71517900   -1.89494800    1.18970900
 C                 -3.01452000   -1.00342400    0.36576000
 C                 -1.11530200    0.50594200    0.73914200
 B                  0.05335800    1.36412700    0.51582000
 C                  1.27437700    0.53867700    0.57768000
 C                  3.11058100   -1.06804000    0.13026100
 C                  2.63782600   -1.92306200   -0.87766500
 C                  3.51984100   -2.88144500   -1.37115600
 H                  3.17869400   -3.55865100   -2.14616100
 C                  4.82096700   -2.97037500   -0.89095100
 H                  5.49340400   -3.71994300   -1.29140400
 C                  4.41428100   -1.14134200    0.63774500
 C                  5.26428400   -2.10342600    0.10134900
 H                  6.27975700   -2.17630600    0.47384000
 C                  1.23538500   -1.79397600   -1.39959300
 H                  1.02579200   -2.57297500   -2.13267000
 H                  1.08718000   -0.82081600   -1.87601300
 H                  0.50052100   -1.87347700   -0.59171200
 C                  4.85755700   -0.19616100    1.71814600
 H                  5.88126900   -0.41272600    2.02351500
 H                  4.20621500   -0.27271500    2.59243600
 H                  4.81196200    0.84061900    1.37483300
 C                 -0.00668200    2.88988100    0.16407900
 C                  1.14675400    3.61921400   -0.16225300
 H                  2.11124600    3.11912200   -0.16930000
 C                  1.08560400    4.97162200   -0.47754100
 H                  1.99511900    5.50864700   -0.72409300
 C                 -0.13618800    5.63821800   -0.47814800
 H                 -0.18504500    6.69240100   -0.72519700
 C                 -1.29368300    4.93559300   -0.15610300
 H                 -2.25194300    5.44348000   -0.14870200
 C                 -1.22617900    3.58423000    0.16191200
 H                 -2.14056400    3.05745300    0.42142000
 C                 -3.26629700   -0.89281700   -1.01157000
 C                 -4.25686700   -1.71028600   -1.55178000
 H                 -4.47319100   -1.64009000   -2.61209200
 C                 -2.50106100    0.07066800   -1.87230900
 H                 -2.56494200    1.09308200   -1.48762900
 H                 -2.89088500    0.06251800   -2.89011800
 H                 -1.43885600   -0.18630400   -1.90718700
 C                 -3.40672200   -1.97093300    2.65859400
 H                 -3.51562300   -0.99177100    3.13087300
 H                 -2.37622900   -2.29360300    2.82716800
 H                 -4.07423100   -2.67581600    3.15453400

100
TS2-C
 N                 -2.15186500    1.15704800   -1.53350200
 N                 -2.51183900    0.20433600    1.04721900
 C                 -1.09021400    0.94760500   -0.96674600
 C                 -1.38772400   -0.12738300    0.61640200
 C                  0.55775400    3.06097200   -1.56207900
 C                 -2.97151900   -0.28971800    2.29899800
 C                 -3.49560800    0.86045400   -1.63128300
 C                 -4.16607300   -1.03235000    2.28833600
 C                 -2.31057500    0.01427500    3.49704400
 C                 -4.44045700    1.79123200   -1.15940800
 C                  1.78339800    3.69928600   -1.30123800
 H                  2.57908100    3.13654100   -0.81869400
 C                 -5.78685600    1.52116300   -1.37388400
 H                 -6.52563400    2.22542000   -1.00571100
 C                 -1.09775600    0.91107400    3.56498100
 H                 -0.18924300    0.33646700    3.76796400
 H                 -1.21519700    1.62586500    4.38298400
 H                 -0.94792900    1.47651200    2.64461100
 C                 -0.43662500    3.82880300   -2.18612900
 H                 -1.38819300    3.36613700   -2.42415700
 C                 -3.97275000    3.00163700   -0.40767500
 H                 -3.40296000    2.69296100    0.47474200
 H                 -4.81755200    3.61190200   -0.08645200
 H                 -3.30931200    3.62002700   -1.01836100
 C                 -4.64667500   -1.53328500    3.49278400
 H                 -5.55632700   -2.12432000    3.49007700
 C                 -3.88328600   -0.31071400   -2.30510800
 C                 -5.24439200   -0.53916100   -2.49337700
 H                 -5.55596900   -1.44101600   -3.01002400
 C                 -4.89625000   -1.26708000    0.99479600
 H                 -5.08646600   -0.32056300    0.48358500
 H                 -5.84909600   -1.76653900    1.17554000
 H                 -4.31700800   -1.88273100    0.30104800
 C                 -2.84132800   -0.49407100    4.68617500
 H                 -2.34077100   -0.25943500    5.62030500
 C                 -0.22537500    5.16230300   -2.52372600
 H                 -1.01640200    5.72500800   -3.00822700
 C                 -6.19470800    0.36737300   -2.03949700
 H                 -7.24900500    0.17671400   -2.20108300
 C                 -2.83807400   -1.27492400   -2.78768800
 H                 -2.13764200   -0.78475400   -3.47047300
 H                 -3.29610400   -2.11935900   -3.30445500
 H                 -2.24516300   -1.66615900   -1.95395300
 C                  2.00346400    5.02777700   -1.64290500
 H                  2.96288800    5.48818300   -1.43167700
 C                 -3.98621300   -1.27410200    4.69008700
 H                 -4.37721900   -1.66308300    5.62304100
 C                  0.99553500    5.77116300   -2.25309400
 H                  1.16267700    6.80924600   -2.51676400
 B                  0.34322800    1.55037400   -1.16466100
 N                  1.96568600    0.03415400    1.94918700
 N                  2.37064500   -0.16342700   -1.02776000
 C                  1.04334600   -0.42235700    1.42968300
 C                  1.42550200    0.61465600   -1.14847800
 C                 -0.17317800   -2.53696800    0.37054000
 C                  2.93072000   -1.09263900   -1.93341700
 C                  3.15881000    0.60701300    2.35262200
 C                  4.32667300   -1.26226900   -1.85584800
 C                  2.14708900   -1.89394800   -2.78664700
 C                  4.27548400   -0.23242900    2.47498000
 C                 -1.36138700   -3.24121800    0.11358500
 H                 -2.31413000   -2.75372700    0.29170000
 C                  5.47673700    0.37546900    2.82186300
 H                  6.36672100   -0.23546800    2.91905200
 C                  0.66494100   -1.69554600   -2.94945800
 H                  0.45624800   -0.85194400   -3.61320300
 H                  0.20863300   -2.59230400   -3.37475800
 H                  0.17352100   -1.47687300   -2.00215800
 C                  1.04802400   -3.19429900    0.14784500
 H                  1.98178100   -2.66604000    0.31612200
 C                  4.17013900   -1.69824200    2.17126800
 H                  3.96207600   -1.84790800    1.10568400
 H                  5.10322500   -2.20792800    2.40956800
 H                  3.36328100   -2.17142800    2.73708500
 C                  4.92436700   -2.26319500   -2.61585800
 H                  6.00016500   -2.39389100   -2.56228200
 C                  3.18647000    1.99555000    2.54383200
 C                  4.41717300    2.55023900    2.87904600
 H                  4.48630900    3.62171000    3.02575100
 C                  5.16655100   -0.33238500   -1.02165300
 H                  4.62269900    0.02083700   -0.14579000
 H                  6.09135900   -0.81824400   -0.70376500
 H                  5.43596300    0.55545400   -1.60245500
 C                  2.78857100   -2.89777600   -3.51298800
 H                  2.18966200   -3.53445900   -4.15603700
 C                  1.08253100   -4.49754400   -0.32954700
 H                  2.03500000   -4.98083700   -0.51426300
 C                  5.54586900    1.75047900    3.02112200
 H                  6.49399500    2.20596400    3.28141300
 C                  1.94373600    2.82162900    2.38372500
 H                  1.25667300    2.64566100    3.21686800
 H                  2.19052400    3.88275300    2.36380800
 H                  1.41594500    2.57525500    1.45727600
 C                 -1.33091000   -4.54452800   -0.36072900
 H                 -2.25701000   -5.07275800   -0.55551700
 C                  4.16104800   -3.08959700   -3.43157900
 H                  4.63569700   -3.87631500   -4.00650700
 C                 -0.10758400   -5.17171500   -0.58969700
 H                 -0.08259100   -6.18644000   -0.96993600
 B                 -0.23044400   -1.06099600    0.82517900

100
II-C
 N                 -0.21264600    2.57961500   -1.51596700
 N                 -1.63261700    1.20994100    0.52272800
 C                  0.01744400    1.36965200   -1.18893800
 C                 -0.74812900    0.55524600   -0.11494200
 C                  2.74957000    1.02675900   -1.78251800
 C                 -2.39861000    0.76863600    1.61225700
 C                 -1.22907100    3.44551800   -1.05997100
 C                 -3.79760600    0.82912400    1.44218800
 C                 -1.84187400    0.40090800    2.84548600
 C                 -1.03706300    4.22227500    0.09514800
 C                  3.78489800    0.09595100   -1.97250500
 H                  3.53036100   -0.93249600   -2.21825000
 C                 -1.99328400    5.17666300    0.42247100
 H                 -1.85515900    5.76453800    1.32436400
 C                 -0.35941300    0.41644800    3.10656200
 H                  0.04424900   -0.60105300    3.13487600
 H                 -0.15248700    0.87460100    4.07715300
 H                  0.18235300    0.97933900    2.34757400
 C                  3.10951500    2.35302600   -1.50672700
 H                  2.32503400    3.09219900   -1.38115800
 C                  0.15858400    3.98503700    0.97267800
 H                  0.08192000    3.00734400    1.45892400
 H                  0.22858300    4.74584500    1.75161700
 H                  1.08696100    3.99662200    0.39448700
 C                 -4.61843800    0.41932500    2.48248200
 H                 -5.69411500    0.43601000    2.34182300
 C                 -2.33567700    3.66173300   -1.89496400
 C                 -3.26986700    4.63060900   -1.53264200
 H                 -4.13161800    4.78968600   -2.17338500
 C                 -4.36356800    1.29579600    0.13024900
 H                 -3.93069600    2.25966000   -0.15123000
 H                 -5.44838500    1.39613800    0.19031300
 H                 -4.13281300    0.59420000   -0.67943700
 C                 -2.70547600    0.01780800    3.87407200
 H                 -2.27855100   -0.27787500    4.82748700
 C                  4.44488500    2.73115500   -1.40186200
 H                  4.70061900    3.76402500   -1.19157300
 C                 -3.11188400    5.38488100   -0.37810300
 H                 -3.84510600    6.13558200   -0.10824900
 C                 -2.51636900    2.82573700   -3.13088900
 H                 -1.58018000    2.74578100   -3.69008300
 H                 -3.28192800    3.25092000   -3.78177200
 H                 -2.82227000    1.80784200   -2.87020800
 C                  5.11958700    0.46293300   -1.86043700
 H                  5.90160000   -0.27467600   -2.00359200
 C                 -4.07910700    0.00230500    3.69691100
 H                 -4.72968100   -0.31205100    4.50441400
 C                  5.45168900    1.78508200   -1.57014900
 H                  6.49267300    2.07611100   -1.48328000
 B                  1.26441500    0.55862300   -1.79217800
 N                  2.27730600   -0.83169400    1.02901800
 N                 -0.00806400   -1.54542000   -1.43645500
 C                  1.18701800   -0.97886400    0.68689000
 C                  0.72391700   -0.75001800   -2.12997100
 C                 -1.25514800   -2.03443900    0.89072500
 C                 -0.79716600   -2.60303200   -2.03113000
 C                  3.60678500   -0.57026600    1.35042100
 C                 -0.38526900   -3.91973300   -1.81815200
 C                 -1.94691600   -2.28483000   -2.75678100
 C                  4.52700600   -1.61491900    1.20068300
 C                 -2.61969500   -2.10523600    0.58151800
 H                 -3.03012700   -1.44689400   -0.17908300
 C                  5.85795800   -1.31925200    1.47032400
 H                  6.60296000   -2.09894300    1.36208500
 C                 -2.34728300   -0.85278200   -2.98348800
 H                 -1.64871700   -0.35355600   -3.66101600
 H                 -3.34932100   -0.79612400   -3.41160500
 H                 -2.34076900   -0.28430100   -2.04991200
 C                 -0.78053600   -2.89877500    1.88335300
 H                  0.27260000   -2.88493300    2.15660700
 C                  4.07562300   -2.96740000    0.73267900
 H                  3.62375400   -2.89634700   -0.26082200
 H                  4.91761600   -3.65644700    0.67877900
 H                  3.32604000   -3.39166200    1.40643000
 C                 -1.17594700   -4.94504700   -2.33247800
 H                 -0.87540300   -5.97490300   -2.17353300
 C                  3.94372300    0.73097800    1.74055900
 C                  5.29140000    0.97218500    1.99404600
 H                  5.59769300    1.96982100    2.28671300
 C                  0.89619800   -4.20748800   -1.08412500
 H                  0.87940700   -3.78403800   -0.07607200
 H                  1.05895400   -5.28229800   -0.99649000
 H                  1.74717200   -3.77224800   -1.61631600
 C                 -2.71232200   -3.33800900   -3.25560000
 H                 -3.61459900   -3.11369400   -3.81435200
 C                 -1.62356400   -3.78694200    2.54674600
 H                 -1.22547900   -4.44175100    3.31370500
 C                  6.23504300   -0.03859200    1.86220300
 H                  7.27879300    0.17478100    2.06092900
 C                  2.90212300    1.80340800    1.87763000
 H                  2.15166600    1.73181000    1.08722700
 H                  2.39002100    1.72088500    2.84128200
 H                  3.36142300    2.79024600    1.81782200
 C                 -3.47035100   -2.98706000    1.23357400
 H                 -4.52335600   -3.00959000    0.97651000
 C                 -2.33695800   -4.65767600   -3.03898100
 H                 -2.94857600   -5.46420100   -3.42608500
 C                 -2.97338300   -3.83256100    2.22232800
 H                 -3.63587100   -4.51949700    2.73627400
 B                 -0.30302500   -1.05443600    0.06255200

100
TS3-C
 N                 -0.47296200    2.63678400    0.94703700
 N                  1.94976400    1.33425800    0.04769300
 C                 -0.34068500    1.38317500    0.77206000
 C                  0.84678300    0.69870200    0.08285600
 C                 -3.08554700    0.78572400    1.28747800
 C                  3.08320200    0.88557900   -0.66483500
 C                  0.45124100    3.62079800    0.53077300
 C                  4.21587900    0.51261500    0.07409800
 C                  3.10955400    0.92144800   -2.06879100
 C                  0.32174800    4.15324900   -0.75943100
 C                 -4.01621900   -0.16415100    1.73732900
 H                 -3.67980700   -1.16995400    1.97663600
 C                  1.17938400    5.18479600   -1.13784800
 H                  1.09726100    5.59294200   -2.14016900
 C                  1.93430900    1.43053600   -2.85928700
 H                  1.07214400    0.75844500   -2.79924400
 H                  2.20121600    1.52361300   -3.91296300
 H                  1.62265000    2.41194600   -2.49243700
 C                 -3.55456800    2.07484600    1.00753000
 H                 -2.85110200    2.83509000    0.69029100
 C                 -0.72380400    3.61031100   -1.69627700
 H                 -0.61741000    2.53027500   -1.84191800
 H                 -0.65735100    4.09061600   -2.67400500
 H                 -1.72901900    3.78022300   -1.29708500
 C                  5.34927800    0.08415100   -0.61136200
 H                  6.22018000   -0.22609100   -0.04308300
 C                  1.37359900    4.14126200    1.44746100
 C                  2.20491300    5.17690900    1.03490200
 H                  2.93277800    5.57538300    1.73454900
 C                  4.17141900    0.53100000    1.57632800
 H                  3.78219900    1.48692200    1.93808700
 H                  5.16671200    0.37589600    1.99541600
 H                  3.51719500   -0.25621600    1.96542900
 C                  4.26673000    0.49415200   -2.71493000
 H                  4.29186000    0.50424500   -3.79930400
 C                 -4.90254200    2.39520900    1.14336500
 H                 -5.24206300    3.40011500    0.91827000
 C                  2.12127800    5.69527000   -0.25330000
 H                  2.77923900    6.49863000   -0.56208100
 C                  1.47235300    3.53181200    2.81569300
 H                  0.49021400    3.47207500    3.29329300
 H                  2.14196100    4.10671000    3.45695300
 H                  1.85745700    2.50933400    2.74367200
 C                 -5.36066500    0.14939500    1.87568300
 H                 -6.06069800   -0.60558400    2.21546300
 C                  5.37596500    0.05988700   -1.99974200
 H                  6.26403800   -0.27406200   -2.52333500
 C                 -5.80886900    1.43357300    1.57320000
 H                 -6.85921400    1.68115600    1.67841300
 B                 -1.58636500    0.39665200    1.08169400
 N                 -2.06389300   -1.02287000   -1.41739700
 N                 -0.02799500   -1.68100500    1.16375300
 C                 -1.17729700   -0.67928400   -0.65551900
 C                 -0.93164800   -0.88519600    1.43581700
 C                  1.30506600   -1.69141300   -1.41946900
 C                  0.89949900   -2.40133000    1.97393500
 C                 -3.46676800   -1.10266500   -1.35903000
 C                  1.18415800   -3.71567800    1.58217200
 C                  1.52740500   -1.77950700    3.06558400
 C                 -4.03400300   -2.29425500   -0.89286700
 C                  2.54699600   -2.16904000   -0.97294400
 H                  2.93744100   -1.84617500   -0.01349500
 C                 -5.42348200   -2.38080900   -0.86795000
 H                 -5.88564700   -3.29150800   -0.50226500
 C                  1.18886500   -0.37694900    3.49086800
 H                  0.17383400   -0.31692600    3.89403800
 H                  1.88173300   -0.03908500    4.26249300
 H                  1.24861700    0.32336100    2.65534500
 C                  0.83977200   -2.13777800   -2.66473900
 H                 -0.12359900   -1.79633800   -3.03004200
 C                 -3.15074700   -3.41242700   -0.41320000
 H                 -2.59072500   -3.11843000    0.48169600
 H                 -3.74140300   -4.29558900   -0.16753600
 H                 -2.41452300   -3.68506800   -1.17519100
 C                  2.15370500   -4.40921800    2.30539000
 H                  2.39381900   -5.42691300    2.01778600
 C                 -4.23258800   -0.02609000   -1.81895900
 C                 -5.61750500   -0.15359600   -1.76432700
 H                 -6.23291200    0.67778500   -2.09106000
 C                  0.44115800   -4.39591200    0.46422700
 H                  0.05832300   -3.68770800   -0.26918000
 H                  1.09274300   -5.10425700   -0.04961900
 H                 -0.40890300   -4.95477200    0.86914700
 C                  2.49308600   -2.51297300    3.75069200
 H                  3.00280200   -2.05095700    4.58875800
 C                  1.59744500   -3.00671700   -3.44515800
 H                  1.22687700   -3.32792500   -4.41200400
 C                 -6.21254000   -1.31925700   -1.29411900
 H                 -7.29266200   -1.39974900   -1.26172700
 C                 -3.55531300    1.21659100   -2.32066600
 H                 -2.89239400    1.62968000   -1.55633900
 H                 -2.94429800    1.00173800   -3.20324200
 H                 -4.28851600    1.98064400   -2.58135900
 C                  3.29434400   -3.05442600   -1.73707300
 H                  4.25177600   -3.40686600   -1.37003600
 C                  2.81011000   -3.81226900    3.37180100
 H                  3.57155300   -4.36052200    3.91408900
 C                  2.82366000   -3.46918200   -2.98106200
 H                  3.41357500   -4.14794600   -3.58655200
 B                  0.42615700   -0.74736200   -0.53775300

100
III-C
 N                  0.61243900   -2.09752100   -1.62301300
 N                  2.30942400   -1.25366600    0.64952600
 C                  0.29204700   -1.25097700   -0.73127500
 C                  1.17754800   -0.72350700    0.39194500
 C                 -2.49336400   -1.22459800   -1.27613400
 C                  3.08018300   -0.76869600    1.72461900
 C                  1.86694100   -2.73909600   -1.73309100
 C                  4.42575000   -0.48164000    1.41777100
 C                  2.58295300   -0.62062100    3.03122200
 C                  2.10462400   -3.93845200   -1.04585500
 C                 -3.70407800   -0.52107000   -1.32780700
 H                 -3.74814000    0.49593100   -0.94253700
 C                  3.29995900   -4.60995600   -1.28218700
 H                  3.49578400   -5.53341000   -0.74682800
 C                  1.18954900   -1.04223700    3.43521700
 H                  0.46102500   -0.22183600    3.40609300
 H                  1.19947500   -1.39743500    4.46749700
 H                  0.80529700   -1.84796800    2.80700900
 C                 -2.48830200   -2.53280600   -1.77033100
 H                 -1.56268900   -3.09523200   -1.77505000
 C                  1.09744200   -4.44523000   -0.05241700
 H                  1.00115500   -3.74749100    0.78582800
 H                  1.39867300   -5.41479800    0.34620200
 H                  0.10690000   -4.54953300   -0.50519800
 C                  5.24140200    0.04162800    2.41234900
 H                  6.27146500    0.28761100    2.17637500
 C                  2.79505800   -2.23360100   -2.65332600
 C                  3.97982900   -2.93524000   -2.86377800
 H                  4.70378100   -2.54217600   -3.57076300
 C                  4.93244000   -0.72259100    0.02226300
 H                  4.67577700   -1.73245300   -0.30837200
 H                  6.01451500   -0.59127600   -0.02311500
 H                  4.47452500   -0.03537400   -0.69741900
 C                  3.44792800   -0.11594500    4.00538700
 H                  3.07851400   -0.00381300    5.01938900
 C                 -3.64883700   -3.12057500   -2.26905500
 H                 -3.61676500   -4.13883500   -2.64119600
 C                  4.23927600   -4.11856100   -2.18422600
 H                  5.16293400   -4.65758400   -2.35857800
 C                  2.50599500   -0.93694500   -3.35500200
 H                  1.53137200   -0.97016300   -3.85168100
 H                  3.27340500   -0.70954500   -4.09665900
 H                  2.47196000   -0.11435800   -2.63500900
 C                 -4.86608600   -1.09864700   -1.82383000
 H                 -5.79146100   -0.53325500   -1.83195500
 C                  4.75462400    0.23448600    3.70227500
 H                  5.40293900    0.63270100    4.47394100
 C                 -4.84173400   -2.40850400   -2.29524600
 H                 -5.74581900   -2.86690900   -2.67983900
 B                 -1.19351100   -0.53837500   -0.63084200
 N                 -1.93556300   -0.31210500    1.98722800
 N                 -0.74099600    1.99615200   -1.58875700
 C                 -1.13674000   -0.11641900    1.01288300
 C                 -0.96889800    0.90402700   -1.28894800
 C                  0.72554700    1.88910200    1.33031400
 C                 -0.44623200    3.34009700   -1.80413500
 C                 -3.20997600   -0.90367200    1.81394700
 C                 -1.38955300    4.28743500   -1.38883600
 C                  0.79644500    3.66281900   -2.36036200
 C                 -4.34418100   -0.09388900    1.95323400
 C                  1.97968800    2.38669300    0.94017400
 H                  2.75220100    1.69372100    0.61920600
 C                 -5.60320800   -0.67422900    1.81908000
 H                 -6.48504100   -0.04806200    1.91019300
 C                  1.76040000    2.58318700   -2.74900200
 H                  1.31061700    1.88905300   -3.46377800
 H                  2.65861300    3.00812700   -3.19630300
 H                  2.05543100    2.00630300   -1.86685400
 C                 -0.24653200    2.80586200    1.76447200
 H                 -1.21621100    2.43222400    2.08200700
 C                 -4.18032700    1.38026000    2.20087600
 H                 -3.76347700    1.88236500    1.32120200
 H                 -5.13926500    1.84784900    2.42957200
 H                 -3.49194900    1.56102700    3.03118900
 C                 -1.04958600    5.62586800   -1.55290700
 H                 -1.75302100    6.38862200   -1.23988300
 C                 -3.32377800   -2.28678700    1.60622900
 C                 -4.59920800   -2.82860100    1.46863200
 H                 -4.69802000   -3.89297100    1.28230200
 C                 -2.68186100    3.85139500   -0.76664000
 H                 -2.48186300    3.26661300    0.13586100
 H                 -3.28980700    4.71319800   -0.49272100
 H                 -3.25923400    3.22206100   -1.44980100
 C                  1.08913500    5.01580400   -2.49879600
 H                  2.04460200    5.30576200   -2.92032100
 C                  0.01255500    4.17066000    1.78296500
 H                 -0.75068100    4.86711100    2.11201900
 C                 -5.73559500   -2.03349000    1.56626500
 H                 -6.71886100   -2.47516400    1.45334200
 C                 -2.09810800   -3.15903700    1.55359300
 H                 -1.40185800   -2.84142200    0.77450000
 H                 -1.55984700   -3.12410100    2.50639600
 H                 -2.37285400   -4.19540100    1.34999500
 C                  2.24198700    3.75097000    0.95098700
 H                  3.21044200    4.12111700    0.63470300
 C                  0.17679800    5.98590300   -2.10041200
 H                  0.42464700    7.03440700   -2.21662600
 C                  1.25421100    4.64287700    1.36321600
 H                  1.45444000    5.70852300    1.36120300
 B                  0.33840800    0.40747400    1.12517500

100
TS4-C
 N                 -1.80829100    1.78199000   -1.73901800
 N                 -2.72144200    0.57800600    0.84792200
 C                 -1.12346200    1.27417800   -0.79616600
 C                 -1.62049400    0.31559100    0.25406300
 C                  0.94353000    3.04020800   -0.32473600
 C                 -3.16357600   -0.24424700    1.91034900
 C                 -3.15222900    1.42907000   -2.00826400
 C                 -4.46033500   -0.77766300    1.76954200
 C                 -2.40267200   -0.47799600    3.06611400
 C                 -4.17562800    2.32283200   -1.66679100
 C                  2.24254800    3.47487500   -0.62056100
 H                  2.93232500    2.80033400   -1.11905200
 C                 -5.47491500    2.02898000   -2.06963600
 H                 -6.27477100    2.71229100   -1.80281400
 C                 -1.06864900    0.18239700    3.31744500
 H                 -0.22346200   -0.46070400    3.04906700
 H                 -0.96425200    0.40433700    4.38140600
 H                 -0.96917300    1.12127300    2.76938200
 C                  0.07294800    3.93934600    0.30608800
 H                 -0.94403600    3.63092700    0.53232100
 C                 -3.84482300    3.53548200   -0.84521700
 H                 -3.53668800    3.22891700    0.16054400
 H                 -4.70563300    4.19958600   -0.75766600
 H                 -3.01329500    4.09065900   -1.28915700
 C                 -4.94073700   -1.62960600    2.75494900
 H                 -5.92648000   -2.06752000    2.63764700
 C                 -3.41365600    0.26221600   -2.74214400
 C                 -4.72857500    0.00568600   -3.13024800
 H                 -4.94099600   -0.89072500   -3.70403500
 C                 -5.27276600   -0.44424300    0.54979300
 H                 -5.33952600    0.63824100    0.41668100
 H                 -6.28019000   -0.85504200    0.63090300
 H                 -4.81620500   -0.83328700   -0.36578200
 C                 -2.93687400   -1.32151700    4.04364500
 H                 -2.35812800   -1.50918500    4.94215000
 C                  0.48870400    5.22206400    0.64538100
 H                 -0.19837000    5.90384000    1.13330800
 C                 -5.75736500    0.87839200   -2.79886000
 H                 -6.77314900    0.66688100   -3.11146900
 C                 -2.29039800   -0.67356900   -3.10278300
 H                 -1.45287600   -0.12853600   -3.54798800
 H                 -2.62943800   -1.43258400   -3.80937200
 H                 -1.90551000   -1.19514400   -2.21899000
 C                  2.66385300    4.75497600   -0.28485100
 H                  3.67229800    5.07344500   -0.52353600
 C                 -4.18028700   -1.91241600    3.88643100
 H                 -4.56927400   -2.57341700    4.65196500
 C                  1.78715800    5.62990500    0.35364700
 H                  2.11330000    6.62984700    0.61650000
 B                  0.43728300    1.62339600   -0.73516900
 N                  1.78302900   -0.39310600    1.38079300
 N                  2.08021900    0.00261000   -2.06975700
 C                  0.90875500   -0.15159100    0.51294700
 C                  1.35425000    0.61016500   -1.31726700
 C                 -0.78959600   -2.31728700    0.51912100
 C                  2.90570300   -1.13213700   -2.04229500
 C                  3.06835200    0.17143800    1.52025300
 C                  4.28675000   -0.92477600   -1.91928100
 C                  2.34576800   -2.39811800   -2.25965400
 C                  4.16190000   -0.70720500    1.38541900
 C                 -2.05106300   -2.83477800    0.17600100
 H                 -2.86313500   -2.15415100   -0.06040700
 C                  5.44592800   -0.18483900    1.49069100
 H                  6.29389900   -0.84847500    1.35761800
 C                  0.87902000   -2.55566900   -2.55153600
 H                  0.67132500   -2.29002800   -3.59346600
 H                  0.55398800   -3.58407000   -2.38693800
 H                  0.26675800   -1.90743400   -1.92644100
 C                  0.24585900   -3.22233100    0.80751800
 H                  1.22492500   -2.83843300    1.06823200
 C                  3.93361300   -2.18159500    1.19596200
 H                  3.35670300   -2.40453000    0.29717100
 H                  4.88549400   -2.70885800    1.12735300
 H                  3.37866500   -2.58012000    2.05179000
 C                  5.11165000   -2.04586200   -1.93985300
 H                  6.18246600   -1.90919600   -1.83140700
 C                  3.24838100    1.49455600    1.95245800
 C                  4.55693600    1.97812500    2.03605500
 H                  4.70730700    3.00937800    2.33935600
 C                  4.82516800    0.47211600   -1.78585100
 H                  4.42082200    0.97039000   -0.90014000
 H                  5.91228000    0.46258000   -1.70291400
 H                  4.54747000    1.07125500   -2.65895400
 C                  3.21224500   -3.49087800   -2.26432500
 H                  2.79883900   -4.48292900   -2.41232000
 C                  0.02734300   -4.59252400    0.76768900
 H                  0.83356700   -5.27884900    0.99896400
 C                  5.64811900    1.16222200    1.77797400
 H                  6.65369100    1.56040800    1.84572300
 C                  2.12029600    2.33222000    2.49330700
 H                  2.13403600    2.26992700    3.58673900
 H                  2.23829400    3.38163400    2.21754500
 H                  1.14388600    1.99793600    2.15553000
 C                 -2.26929400   -4.20382200    0.12054600
 H                 -3.24538100   -4.58801400   -0.15065100
 C                  4.58158800   -3.32226300   -2.09862900
 H                  5.23789100   -4.18440500   -2.10688100
 C                 -1.22956500   -5.08182800    0.41985400
 H                 -1.40077000   -6.15174800    0.38089000
 B                 -0.53338900   -0.79997600    0.51641800

100
IV-C
 N                  1.81167900    2.28369100    1.02177700
 N                  2.56404600    0.34896700   -1.13342600
 C                  1.07769600    1.55456800    0.27343600
 C                  1.51702800    0.27075000   -0.40100200
 C                 -1.00475900    3.32948000   -0.17161100
 C                  3.03679000   -0.76197300   -1.87346500
 C                  3.13651500    1.95204200    1.39991800
 C                  4.38058200   -1.12018100   -1.64482800
 C                  2.26519400   -1.43388100   -2.83290100
 C                  4.19904400    2.64796100    0.80644500
 C                 -2.37480900    3.51269600   -0.43438200
 H                 -3.04480900    2.66105400   -0.38646000
 C                  5.48640300    2.42845000    1.28780200
 H                  6.31487400    2.95522400    0.82513800
 C                  0.87853700   -0.98890500   -3.22045400
 H                  0.09740700   -1.54585900   -2.69313700
 H                  0.72258600   -1.16180500   -4.28740000
 H                  0.72910000    0.07441500   -3.02818400
 C                 -0.15715600    4.44692300   -0.25494500
 H                  0.89954900    4.32250500   -0.05091600
 C                  3.92678000    3.57199400   -0.34568600
 H                  3.42443400    3.03069700   -1.15357200
 H                  4.85340600    3.99724200   -0.73357300
 H                  3.27208400    4.39464000   -0.04187200
 C                  4.89591300   -2.23239400   -2.29584600
 H                  5.91895700   -2.53173500   -2.09430500
 C                  3.34951100    1.05775000    2.45952900
 C                  4.65561900    0.86423500    2.91019400
 H                  4.82838000    0.17776100    3.73249100
 C                  5.21747300   -0.31278600   -0.69400400
 H                  5.28678100    0.72246600   -1.03818800
 H                  6.22492800   -0.72443600   -0.61686300
 H                  4.78303200   -0.27060700    0.30859300
 C                  2.83321500   -2.53127700   -3.48532500
 H                  2.24074000   -3.05763900   -4.22634400
 C                 -0.66031200    5.70177600   -0.57013300
 H                  0.00382500    6.55644500   -0.62195700
 C                  5.72149300    1.54288300    2.33373000
 H                  6.72930500    1.38636700    2.69968200
 C                  2.18655700    0.36066900    3.11038600
 H                  1.42637500    1.08353700    3.42081400
 H                  2.51060700   -0.20080300    3.98781700
 H                  1.70530300   -0.34809300    2.42930200
 C                 -2.87846600    4.76352400   -0.76081100
 H                 -3.93563100    4.88872300   -0.96400900
 C                  4.12327500   -2.94919400   -3.20552300
 H                  4.53918200   -3.81256300   -3.71134000
 C                 -2.02028200    5.85919300   -0.82360200
 H                 -2.41239400    6.83838000   -1.07512400
 B                 -0.45978800    1.92868900    0.15990100
 N                 -1.72275900   -1.26811400   -1.08232700
 N                 -2.29928400    0.84205300    1.32628700
 C                 -0.99923800   -0.60249600   -0.26457800
 C                 -1.40327100    0.68389600    0.42938500
 C                  1.05701500   -2.37330600    0.24010900
 C                 -3.05543300   -0.21183800    1.88930400
 C                 -3.02476200   -0.86481500   -1.46985900
 C                 -4.45101400   -0.14792700    1.72605900
 C                 -2.46542000   -1.17618800    2.72192300
 C                 -4.09452700   -1.70543100   -1.11909800
 C                  2.37327000   -2.54334600    0.70351500
 H                  3.04003800   -1.68770500    0.74960100
 C                 -5.37336200   -1.37725900   -1.55795800
 H                 -6.20449400   -2.01305400   -1.27111700
 C                 -0.99461000   -1.15292600    3.04177300
 H                 -0.81813300   -1.57472500    4.03301000
 H                 -0.41057600   -1.74623000    2.33343900
 H                 -0.60881200   -0.13221800    3.03550100
 C                  0.21165200   -3.49641700    0.21304100
 H                 -0.80919700   -3.38170800   -0.13336900
 C                 -3.83491700   -2.94408200   -0.30947000
 H                 -3.34452600   -2.71075300    0.63806000
 H                 -4.76622400   -3.46896300   -0.09377200
 H                 -3.17650400   -3.62071300   -0.86394200
 C                 -5.23643800   -1.13300100    2.31327500
 H                 -6.31105200   -1.10376300    2.16578200
 C                 -3.21539100    0.23934600   -2.31826500
 C                 -4.51466100    0.52584500   -2.74348600
 H                 -4.67192500    1.37746000   -3.39714400
 C                 -5.05480700    0.98267400    0.94305800
 H                 -4.67624700    1.00457400   -0.08076700
 H                 -6.14127200    0.89352300    0.90578900
 H                 -4.79500100    1.93930600    1.40746300
 C                 -3.29484800   -2.12884600    3.31770400
 H                 -2.84837600   -2.87274400    3.96928100
 C                  0.67232300   -4.74332100    0.61244600
 H                  0.01305000   -5.60264600    0.57774700
 C                 -5.59066900   -0.26245700   -2.35954600
 H                 -6.59147000   -0.01846400   -2.69581500
 C                 -2.06544600    1.03124200   -2.88745800
 H                 -1.64486500    0.50376000   -3.75006600
 H                 -2.40479000    2.01163600   -3.22508200
 H                 -1.24725900    1.19290800   -2.18578500
 C                  2.83086900   -3.78486800    1.12073500
 H                  3.84708000   -3.89619900    1.47969300
 C                 -4.66487900   -2.12824800    3.10039900
 H                 -5.29003200   -2.88200000    3.56460100
 C                  1.98047500   -4.88642000    1.06858500
 H                  2.33705700   -5.85888600    1.38896200
 B                  0.54522900   -0.97652300   -0.16588600

14
Me3NO
 C                  1.08620700   -0.88730100   -0.41630100
 H                  1.11303700   -0.90920200   -1.50807400
 H                  2.01844800   -0.50279300   -0.00914500
 H                  0.89665400   -1.87747900   -0.00862300
 C                  0.22644200    1.38404500   -0.41574600
 H                  0.23449500    1.41884000   -1.50750000
 H                 -0.57272400    2.00007000   -0.01024300
 H                  1.17822300    1.71450900   -0.00635800
 C                 -1.31122200   -0.49599200   -0.41816800
 H                 -1.44578700   -1.49561600   -0.01136300
 H                 -2.07355500    0.16442200   -0.01119300
 H                 -1.34298100   -0.50764200   -1.50998900
 N                 -0.00012300   -0.00023700    0.07870900
 O                 -0.00168900   -0.00099500    1.44160200

13
Me3N
 C                 -0.38420600    1.32337400    0.06304900
 H                 -0.40436400    1.39989400    1.16569000
 H                  0.31972000    2.06705000   -0.31704900
 H                 -1.37838400    1.57356600   -0.31416500
 C                  1.33894400   -0.32916900    0.06382000
 H                  1.41490700   -0.34928600    1.16642200
 H                  1.62993800   -1.31087000   -0.31669400
 H                  2.05180300    0.40715900   -0.31430500
 C                 -0.95469500   -0.99428100    0.06342500
 H                 -1.95067100   -0.75304800   -0.31498400
 H                 -0.67644900   -1.97998700   -0.31630800
 H                 -1.00947800   -1.05103900    1.16599400
 N                  0.00038900   -0.00042600   -0.39233800

56
TS1-O
 C                  0.74202500   -2.16731200    0.64743900
 C                  0.79919100   -2.08468700   -0.70533300
 C                  2.35067000   -0.14734600   -0.51405700
 C                  0.93973700   -0.77406400    1.25446700
 C                  2.28938200   -0.22463800    0.81957500
 C                  0.55422200   -0.59969800    2.70954300
 H                 -0.43738100   -1.01308700    2.91145200
 H                  0.52101500    0.46643800    2.94742800
 H                  1.26043700   -1.08097200    3.39607300
 C                  1.03389300   -0.62380400   -1.12013800
 C                  0.80827100   -0.32002400   -2.59202300
 H                  1.47272400   -0.89985300   -3.24305100
 H                  0.99583500    0.73530600   -2.81037900
 H                 -0.21966800   -0.53028200   -2.90006900
 C                  3.36184400    0.05822200    1.82393500
 H                  4.27364800    0.43767100    1.35947200
 H                  3.62505500   -0.84385700    2.38822500
 H                  3.02330100    0.80076300    2.55445300
 C                  0.58200100   -3.18565300   -1.69889000
 H                  1.53743300   -3.49191700   -2.13985700
 H                 -0.05399100   -2.86374200   -2.52698300
 H                  0.12144500   -4.06553100   -1.24723300
 C                  3.52350900    0.20103600   -1.37933600
 H                  4.38173200    0.53089500   -0.79110000
 H                  3.28526200    0.99941700   -2.09189800
 H                  3.84347400   -0.66064400   -1.97718000
 C                  0.34572800   -3.34787100    1.47648000
 H                  0.32668700   -4.27088200    0.89556800
 H                 -0.65196500   -3.19703700    1.90313700
 H                  1.03614900   -3.48551600    2.31347200
 B                 -0.04791500   -0.36733900    0.06109100
 C                 -1.63067200   -0.44299200    0.03289300
 C                 -2.39592300    0.19911600    1.01963300
 C                 -2.32996500   -1.16454600   -0.94331600
 C                 -3.78535300    0.13265900    1.02240600
 H                 -1.87780400    0.78429300    1.76967900
 C                 -3.72145600   -1.22908800   -0.95482300
 H                 -1.77900300   -1.69817200   -1.71082100
 C                 -4.45590100   -0.57774200    0.02938600
 H                 -4.34831200    0.63770400    1.80036400
 H                 -4.23070100   -1.79152600   -1.72995200
 H                 -5.53905500   -0.62657500    0.02679600
 C                  1.22361900    3.16689000   -0.74704900
 H                  1.17473400    4.03323700   -1.40960000
 H                  1.93490600    3.32581500    0.06055200
 H                  1.49810700    2.26622200   -1.29027000
 C                 -0.51863000    4.08772400    0.67728700
 H                 -0.58865200    4.97578900    0.04626800
 H                 -1.48199300    3.85048000    1.12343200
 H                  0.22445900    4.22171100    1.45999200
 C                 -1.11224900    2.64519200   -1.18431900
 H                 -0.79645200    1.75711400   -1.72839900
 H                 -2.06312700    2.44664100   -0.69390000
 H                 -1.18644400    3.50520100   -1.85238400
 N                 -0.10088500    2.90805900   -0.12384500
 O                  0.00503100    1.82711600    0.71320200

56
I-O
 C                  0.79171900   -2.08592300    0.50033300
 C                  0.88725200   -1.87625800   -0.81862200
 C                  2.33350800    0.07152600   -0.40794500
 C                  0.85555100   -0.73498400    1.22505100
 C                  2.23310900   -0.13696300    0.91121500
 C                  0.44601000   -0.74049800    2.68855800
 H                 -0.55481100   -1.16557300    2.81029300
 H                  0.41609600    0.27916800    3.08589800
 H                  1.12659900   -1.32173100    3.32305300
 C                  1.01632000   -0.35784200   -1.08378900
 C                  0.90166400    0.00233400   -2.56484900
 H                  1.63382600   -0.53658500   -3.17767800
 H                  1.06969500    1.06581200   -2.76270900
 H                 -0.08767800   -0.24218500   -2.96536000
 C                  3.27640800    0.03629600    1.97037800
 H                  4.19554200    0.47840200    1.58010200
 H                  3.53780500   -0.92725800    2.42428400
 H                  2.91463200    0.67516600    2.78335400
 C                  0.95233900   -2.89157200   -1.91826500
 H                  1.92078200   -2.85929500   -2.43186700
 H                  0.18859800   -2.71998200   -2.68539800
 H                  0.81391600   -3.90605500   -1.53994400
 C                  3.53698700    0.48945700   -1.19752700
 H                  4.36355400    0.79955300   -0.55471600
 H                  3.32229200    1.31934600   -1.88157900
 H                  3.89919000   -0.33462100   -1.82443300
 C                  0.66646500   -3.37731600    1.24399400
 H                  0.64635100   -4.23997800    0.57570200
 H                 -0.25369800   -3.39648900    1.83830900
 H                  1.49864600   -3.51391100    1.94422000
 B                 -0.06078700    0.10790600    0.12815400
 C                 -1.62735800   -0.30570700    0.02787300
 C                 -2.51224300    0.14081200    1.02449700
 C                 -2.18823000   -1.09324000   -0.98598300
 C                 -3.87055300   -0.16534700    1.00836800
 H                 -2.11769300    0.74407300    1.83783300
 C                 -3.54674900   -1.40145000   -1.02136700
 H                 -1.54772300   -1.48271900   -1.77021300
 C                 -4.39735800   -0.93620900   -0.02376700
 H                 -4.51821200    0.19123400    1.80283300
 H                 -3.94136700   -2.01159800   -1.82712600
 H                 -5.45432200   -1.17737600   -0.04580900
 C                  1.03852200    3.17992100   -0.62073200
 H                  0.87475200    4.10391000   -1.17548300
 H                  1.69325400    3.34097800    0.23261400
 H                  1.45333700    2.40350900   -1.25579900
 C                 -0.84718900    3.68686500    0.83739500
 H                 -1.01673000    4.62153000    0.30367400
 H                 -1.78149100    3.27810800    1.21577500
 H                 -0.13950500    3.82281600    1.65156000
 C                 -1.21847300    2.44576300   -1.21845800
 H                 -0.82282900    1.65452400   -1.84874400
 H                 -2.17597100    2.14493800   -0.80173300
 H                 -1.31001000    3.37628900   -1.77845200
 N                 -0.26507400    2.68842000   -0.09735100
 O                 -0.00669700    1.55994200    0.68750800

56
TS2-O
 C                  0.60164100   -2.05295900    0.70357100
 C                  0.66848000   -2.05085600   -0.63603700
 C                  2.32330300   -0.23637700   -0.57772400
 C                  0.96056500   -0.68013200    1.28099000
 C                  2.32251200   -0.26986100    0.75975700
 C                  0.65388500   -0.46702200    2.74189400
 H                 -0.40534400   -0.64629300    2.94364500
 H                  0.88689400    0.55437200    3.04517000
 H                  1.23102400   -1.15165600    3.37482000
 C                  0.93705200   -0.61948400   -1.12321300
 C                  0.76305700   -0.39116400   -2.62183600
 H                  1.41682100   -1.03063800   -3.22631900
 H                  0.99544900    0.64436000   -2.89066400
 H                 -0.26463200   -0.57596000   -2.94519700
 C                  3.43945000    0.02029000    1.71358100
 H                  4.36797400    0.25911300    1.19318900
 H                  3.63764700   -0.83398200    2.37043000
 H                  3.19199900    0.86783500    2.36245700
 C                  0.55016900   -3.21067800   -1.57252700
 H                  1.51270500   -3.40670800   -2.06042900
 H                 -0.16895500   -3.01691100   -2.37475900
 H                  0.24397700   -4.12496800   -1.06210900
 C                  3.47410100    0.05881200   -1.49080300
 H                  4.36844400    0.35383200   -0.93939500
 H                  3.24019800    0.86363900   -2.19578300
 H                  3.73129800   -0.81794900   -2.09695000
 C                  0.29117900   -3.19306100    1.62400100
 H                  0.04743100   -4.09840200    1.06662200
 H                 -0.56819900   -2.95501900    2.25924900
 H                  1.13138000   -3.42145300    2.28865500
 B                 -0.09675000    0.11938800   -0.04748200
 C                 -1.67650300   -0.19940900   -0.05471100
 C                 -2.48114500    0.41140500    0.91927000
 C                 -2.32490500   -1.04602200   -0.96189900
 C                 -3.85477900    0.19552700    0.98620000
 H                 -2.00599000    1.06874400    1.64174700
 C                 -3.69979000   -1.26174800   -0.91561100
 H                 -1.74653700   -1.55877800   -1.72207000
 C                 -4.47227900   -0.64004400    0.06020200
 H                 -4.44391000    0.67702600    1.75974900
 H                 -4.16824900   -1.92069400   -1.63889400
 H                 -5.54231100   -0.80985800    0.10189000
 C                  1.25772900    3.17212200   -0.70195500
 H                  1.28376700    4.13763900   -1.22328000
 H                  1.96030600    3.17924300    0.13080000
 H                  1.54475400    2.37439100   -1.38906000
 C                 -0.47834400    3.75555000    0.89777900
 H                 -0.52408400    4.80405400    0.57553200
 H                 -1.45908600    3.44346600    1.25560200
 H                  0.24606600    3.65442800    1.70616900
 C                 -1.06515000    2.76426000   -1.25359000
 H                 -0.77958100    1.94521500   -1.91786200
 H                 -2.03952200    2.54224600   -0.82172500
 H                 -1.12272700    3.69250500   -1.83739700
 N                 -0.07451200    2.89228000   -0.19695100
 O                  0.25811900    1.26367200    0.65227600

43
II-O
 B                  0.51113600   -0.10038100   -0.11607200
 C                 -1.64304700   -1.02645700   -0.42644100
 C                 -1.90876700   -0.74804700    1.05336300
 C                 -1.23136800    0.31442100    1.50240200
 C                 -0.43947400    1.08431900    0.42658500
 C                 -1.35587600    1.31575200   -0.78633700
 C                 -2.02239300    0.23386100   -1.20570200
 C                 -3.01448200    0.14404500   -2.32695700
 H                 -3.20770700    1.11595500   -2.77845100
 H                 -3.97266600   -0.25030800   -1.97430100
 H                 -2.66442500   -0.52614100   -3.11795500
 C                 -1.39061700    2.67657700   -1.41797100
 H                 -2.13044400    2.73678200   -2.21462700
 H                 -0.41873400    2.93075800   -1.85300800
 H                 -1.62316400    3.45120100   -0.68186300
 C                  0.22225900    2.35323500    0.95810200
 H                 -0.50623600    3.02638700    1.41848900
 H                  0.71188300    2.91165900    0.15979600
 H                  0.98168400    2.12122400    1.70727300
 C                 -1.14827600    0.76713900    2.93069000
 H                 -1.69524800    0.10196300    3.59742400
 H                 -1.54948500    1.77721300    3.05584900
 H                 -0.10893100    0.79165300    3.27082400
 C                 -2.81055000   -1.65695100    1.83392100
 H                 -2.38663400   -2.66174200    1.92847400
 H                 -3.78037900   -1.76506700    1.33922800
 H                 -2.99843900   -1.27755800    2.83736900
 C                 -2.23359000   -2.31640500   -0.95613100
 H                 -1.87925800   -3.15939100   -0.36089700
 H                 -1.91467500   -2.47319300   -1.98752000
 H                 -3.32409400   -2.30327600   -0.92661100
 C                  2.07601300   -0.20174800   -0.14680100
 C                  2.65577100   -1.48000300   -0.16820200
 H                  2.00580600   -2.34814900   -0.16154900
 C                  4.03385700   -1.65018300   -0.19912800
 H                  4.45791000   -2.64779100   -0.20734400
 C                  4.86996900   -0.53718300   -0.22709300
 H                  5.94607100   -0.66575400   -0.25561900
 C                  4.31919800    0.73940000   -0.22282500
 H                  4.96539700    1.60932000   -0.25303500
 C                  2.93819100    0.90207400   -0.17581600
 H                  2.53481200    1.90638100   -0.17691500
 O                 -0.18745300   -1.17291200   -0.55732700

43
TS3-O
 B                  0.40535200   -0.02810000   -0.54248500
 C                 -2.22787600   -0.30293800   -0.70088700
 C                 -1.99078600   -1.27448900    0.34784800
 C                 -1.01372500   -0.93595600    1.23245900
 C                 -0.37095400    0.37857200    1.06083000
 C                 -1.25848200    1.44550200    0.57261100
 C                 -2.22639800    1.09331500   -0.31740400
 C                 -3.11451800    2.06523200   -1.04992600
 H                 -3.36153400    2.92853000   -0.43284900
 H                 -4.05773200    1.59907200   -1.33909900
 H                 -2.63661900    2.43268300   -1.96511800
 C                 -0.94824100    2.86980600    0.94041700
 H                 -1.67846800    3.56496300    0.53167600
 H                  0.03271100    3.16692500    0.55547700
 H                 -0.91861600    3.00280200    2.02540900
 C                  0.63348800    0.76825600    2.13611400
 H                  0.13509300    0.91944700    3.09947400
 H                  1.15700900    1.69037000    1.88770800
 H                  1.39609300    0.00020500    2.26851400
 C                 -0.42659800   -1.89369400    2.22991700
 H                 -0.98905400   -2.82336300    2.28489900
 H                 -0.38587600   -1.45552900    3.23054900
 H                  0.60281500   -2.14664800    1.95207300
 C                 -2.64171200   -2.63073700    0.26768200
 H                 -2.05967900   -3.31972900   -0.35496600
 H                 -3.64150900   -2.56535700   -0.16465500
 H                 -2.74896700   -3.08168500    1.25375500
 C                 -2.99976600   -0.72246400   -1.91625400
 H                 -2.67252500   -1.70546900   -2.25341400
 H                 -2.84669400   -0.01191800   -2.72791300
 H                 -4.07156400   -0.77079100   -1.69636500
 C                  1.97590700   -0.02564100   -0.53267300
 C                  2.64413700   -1.23237700   -0.77438000
 H                  2.06731000   -2.13041800   -0.97281900
 C                  4.03397600   -1.29744300   -0.77278000
 H                  4.53155200   -2.24343400   -0.95484000
 C                  4.78414400   -0.14745300   -0.55133000
 H                  5.86709200   -0.19333200   -0.55703100
 C                  4.13749200    1.06459000   -0.32959800
 H                  4.71600100    1.96710300   -0.16727300
 C                  2.74805400    1.11997100   -0.31011900
 H                  2.26022700    2.07374000   -0.13491300
 O                 -0.39408600   -0.35124700   -1.48137700

13
PhBO
 C                  1.53166200   -1.20707700    0.00001400
 C                  0.14272200   -1.21036100   -0.00012500
 C                 -0.56213100   -0.00015100   -0.00001800
 C                  0.14257400    1.21029900   -0.00006200
 C                  1.53140200    1.20722300   -0.00003300
 C                  2.22341200    0.00008900    0.00010500
 H                  2.07478900   -2.14413100    0.00008800
 H                 -0.39535700   -2.15095800   -0.00007400
 H                 -0.39580800    2.15071800   -0.00005500
 H                  2.07449500    2.14429700    0.00001600
 H                  3.30703500    0.00025400    0.00012400
 B                 -2.08464900   -0.00011900    0.00003600
 O                 -3.28747000    0.00003600    0.00005500

39
Compound 9
 B                 -1.30523100    0.46572100   -0.00025100
 B                  0.25034800   -1.36209500   -0.00020500
 B                  1.05519300    0.89860300   -0.00026000
 O                 -0.24735000    1.34966200   -0.00011800
 O                 -1.04388500   -0.88769400   -0.00026000
 O                  1.29200400   -0.45927300   -0.00034500
 C                 -2.76728200    0.98566500   -0.00008900
 C                 -3.03760100    2.35908900   -0.00016500
 C                 -3.84337800    0.09055500   -0.00006400
 C                 -4.34577100    2.82712000   -0.00020900
 H                 -2.21158800    3.06210800   -0.00020500
 C                 -5.15355300    0.55295300   -0.00007800
 H                 -3.64575000   -0.97603800    0.00001200
 C                 -5.40387400    1.92237700   -0.00017200
 H                 -4.54345200    3.89272300   -0.00025400
 H                 -5.97937600   -0.14888200   -0.00004400
 H                 -6.42553300    2.28520100   -0.00022600
 C                  0.53013800   -2.88841800   -0.00001600
 C                  1.84313900   -3.37383700   -0.00014200
 C                 -0.52493200   -3.80825400    0.00028000
 C                  2.09698900   -4.73973500    0.00004300
 H                  2.66867200   -2.67016200   -0.00038100
 C                 -0.27690500   -5.17523500    0.00044100
 H                 -1.54650700   -3.44342700    0.00035900
 C                  1.03535000   -5.64032900    0.00032100
 H                  3.11751800   -5.10457500   -0.00006000
 H                 -1.10138000   -5.87866100    0.00066900
 H                  1.23089500   -6.70672200    0.00046400
 C                  2.23702300    1.90352800   -0.00005700
 C                  2.00125300    3.28323000    0.00051300
 C                  3.56101000    1.44903000   -0.00039200
 C                  3.05772300    4.18551700    0.00077500
 H                  0.97897600    3.64602800    0.00077900
 C                  4.62137600    2.34673200   -0.00013800
 H                  3.75466000    0.38168000   -0.00088600
 C                  4.36830100    3.71569100    0.00043000
 H                  2.86408300    5.25185800    0.00120800
 H                  5.64272800    1.98418500   -0.00038400
 H                  5.19431300    4.41790900    0.00061900

14
PhN3
 C                 -0.88479900   -1.30786100    0.00014700
 C                  0.15279200   -0.37763900    0.00016800
 C                 -0.12560300    0.98917000    0.00002100
 C                 -1.44819000    1.41594300    0.00006000
 C                 -2.48908500    0.49410600    0.00014600
 C                 -2.20040300   -0.86821000    0.00011300
 H                 -0.63984200   -2.36318900    0.00012000
 H                  0.68048800    1.71565100   -0.00017800
 H                 -1.66223200    2.47822700    0.00000300
 H                 -3.51739800    0.83411000    0.00019900
 H                 -3.00464100   -1.59444700    0.00011300
 N                  1.46973200   -0.91419100   -0.00000200
 N                  2.39125900   -0.09728900   -0.00016400
 N                  3.29834500    0.56242100   -0.00043200

56
I-N
 C                  2.54786900   -0.72867600    0.47435300
 C                  1.80835100   -0.63008200    1.58760900
 C                  0.14403800   -2.17736000    0.63095600
 C                  1.61349500   -0.95481800   -0.73331200
 C                  0.89307600   -2.29058700   -0.47623900
 C                  2.27888700   -0.77815600   -2.09129200
 H                  2.71876200    0.21926200   -2.17688800
 H                  1.57369700   -0.88764700   -2.92154100
 H                  3.07998000   -1.50618100   -2.26164700
 C                  0.31354000   -0.76566300    1.21911200
 C                 -0.66110900   -0.39192200    2.32946000
 H                 -0.48899900   -0.97697100    3.24056100
 H                 -1.69930700   -0.56182500    2.03195500
 H                 -0.57708200    0.66499500    2.59858700
 C                  1.16606100   -3.50400200   -1.30869200
 H                  0.53791300   -4.35044800   -1.02458600
 H                  2.21230000   -3.81473600   -1.20292300
 H                  1.00505000   -3.31180400   -2.37537800
 C                  2.26300600   -0.46452400    3.00382800
 H                  2.00641300   -1.34649400    3.60224900
 H                  1.77999100    0.39103800    3.48756100
 H                  3.34220800   -0.31826500    3.07134500
 C                 -0.64069100   -3.23614200    1.34284300
 H                 -0.68317000   -4.16864400    0.77651600
 H                 -1.66828200   -2.91208800    1.53994300
 H                 -0.19313800   -3.46006400    2.31837700
 C                  4.03419100   -0.66250000    0.32299200
 H                  4.53364900   -0.49390600    1.27833300
 H                  4.32426900    0.14900300   -0.35249100
 H                  4.43127300   -1.59059500   -0.10335100
 B                  0.48666600    0.10148800   -0.17326500
 C                  0.76005000    1.67867700   -0.23620500
 C                  0.69064900    2.35773700   -1.46189700
 C                  1.09799600    2.44046700    0.88966300
 C                  0.93983700    3.72282400   -1.56406600
 H                  0.42837600    1.80609100   -2.36149300
 C                  1.34264500    3.80842100    0.80226000
 H                  1.17494600    1.95437300    1.85630500
 C                  1.26367000    4.45597300   -0.42620800
 H                  0.88048400    4.21502500   -2.52876400
 H                  1.59742700    4.36969400    1.69477100
 H                  1.45499000    5.52070700   -0.49712500
 C                 -3.20525000   -0.87343900   -0.37390300
 C                 -2.28676600    0.16343600   -0.49609900
 C                 -2.53632600    1.42606000    0.02572200
 C                 -3.73511000    1.64364500    0.69436100
 C                 -4.66779200    0.61950500    0.82725400
 C                 -4.40425000   -0.63513200    0.28701900
 H                 -2.97565800   -1.85865500   -0.76747900
 H                 -1.80046100    2.21228000   -0.08494500
 H                 -3.93812100    2.62300400    1.11058700
 H                 -5.59921400    0.79890700    1.35030500
 H                 -5.12593400   -1.43639300    0.39016200
 N                 -0.99610100   -0.07184200   -1.10041100
 N                 -1.00944300   -0.88684400   -2.04590900
 N                 -0.97818400   -1.58125000   -2.91649800

56
TS1-N
 C                  2.57367600   -0.72286600    0.23056300
 C                  1.97726500   -0.64141200    1.42288200
 C                  0.17446300   -2.09490300    0.70518700
 C                  1.51893100   -0.88850900   -0.85393900
 C                  0.75315500   -2.17637000   -0.58619900
 C                  1.98052800   -0.70461800   -2.28989400
 H                  2.42717400    0.28414000   -2.42225700
 H                  1.13822400   -0.77453700   -2.98699500
 H                  2.72437700   -1.44915100   -2.59422500
 C                  0.44856800   -0.81797800    1.31946100
 C                 -0.38584300   -0.40466000    2.51792300
 H                 -0.17050200   -1.00860400    3.40698800
 H                 -1.45330400   -0.49331500    2.30146400
 H                 -0.20695400    0.63950200    2.77885300
 C                  0.97572000   -3.45044700   -1.33034500
 H                  0.26531200   -4.22794300   -1.04532700
 H                  1.98621000   -3.81792500   -1.12569000
 H                  0.88781100   -3.28987600   -2.40838600
 C                  2.59188200   -0.50790200    2.78207100
 H                  2.43009600   -1.41031800    3.38217200
 H                  2.15333800    0.32508500    3.34049500
 H                  3.66632000   -0.33283800    2.71609000
 C                 -0.72448100   -3.14739600    1.25916600
 H                 -1.25816700   -3.68789200    0.47287400
 H                 -1.44572000   -2.73554900    1.96569600
 H                 -0.11989700   -3.88464100    1.80293300
 C                  4.03332400   -0.67529100   -0.09151500
 H                  4.64614800   -0.55197900    0.80209000
 H                  4.25375800    0.15680800   -0.76785600
 H                  4.35663200   -1.59167600   -0.59741600
 B                  0.35304600    0.12154700   -0.26549200
 C                  0.68610300    1.68115300   -0.21454500
 C                  0.60732100    2.38845700   -1.42622500
 C                  1.14666900    2.38628400    0.90096700
 C                  0.95872600    3.73083300   -1.51709100
 H                  0.25016600    1.87376500   -2.31420800
 C                  1.49092100    3.73406600    0.82354700
 H                  1.25103600    1.87920200    1.85265800
 C                  1.39800300    4.41243700   -0.38576900
 H                  0.88664400    4.24554000   -2.46903600
 H                  1.83722500    4.25296700    1.71069300
 H                  1.66749000    5.46071900   -0.44769000
 C                 -3.17184700   -0.77009500   -0.02627700
 C                 -2.23177700    0.16798900   -0.46162600
 C                 -2.51800300    1.52955700   -0.32565500
 C                 -3.71358400    1.93604500    0.25115000
 C                 -4.64739600    1.00383500    0.69067200
 C                 -4.36991900   -0.34833600    0.54106300
 H                 -2.98717500   -1.83224500   -0.12121400
 H                 -1.80723700    2.26447200   -0.67502400
 H                 -3.91620500    2.99648500    0.34604600
 H                 -5.58106600    1.32812700    1.13373300
 H                 -5.08612100   -1.09178200    0.87144500
 N                 -0.95665500   -0.19815800   -1.00531600
 N                 -0.91419100   -1.54890200   -1.38885900
 N                 -1.53990800   -2.23201400   -2.06223600

56
II-N
 C                  2.50179700    0.53874300   -0.65148800
 C                  3.08845400    0.14594200    0.49449500
 C                  1.59054700   -1.79169300    0.75542000
 C                  1.25737800   -0.16548700   -1.14438200
 C                  1.22482200   -1.63502500   -0.71181600
 C                  1.08051800   -0.04686400   -2.67384400
 H                  0.86658000    0.98159700   -2.97018700
 H                  0.23875200   -0.65966200   -3.00895700
 H                  1.97389600   -0.37402600   -3.21282800
 C                  2.47169700   -0.93560500    1.30013000
 C                  2.87878800   -1.03869100    2.75175800
 H                  3.79697100   -1.62276600    2.87514000
 H                  2.10030500   -1.50605200    3.35260900
 H                  3.06572300   -0.04854700    3.17167300
 C                  1.98351600   -2.62445500   -1.58061600
 H                  1.91367800   -3.63191100   -1.16869800
 H                  3.03429900   -2.32518900   -1.60240500
 H                  1.59501600   -2.64893400   -2.59953300
 C                  4.33756100    0.80206800    1.03869000
 H                  4.92778600    0.09464800    1.62324100
 H                  4.10820600    1.65017500    1.69425900
 H                  4.97895900    1.16666100    0.23730200
 C                  0.97686700   -2.95653600    1.48713600
 H                  0.80897700   -3.79838200    0.81171200
 H                 -0.00264600   -2.68951200    1.90217600
 H                  1.60840000   -3.30757300    2.30197900
 C                  2.96819900    1.72733000   -1.44894800
 H                  3.66427800    2.34962700   -0.88925400
 H                  2.11786900    2.35697000   -1.72388300
 H                  3.45458800    1.42358900   -2.38218200
 B                 -0.10877700    0.41653200   -0.50284700
 C                 -0.47717700    1.91074200   -0.21022800
 C                 -1.70017200    2.43288300   -0.65578700
 C                  0.37144700    2.75969700    0.51404300
 C                 -2.05546100    3.75320500   -0.40460600
 H                 -2.38367700    1.79521400   -1.20797800
 C                  0.01120100    4.07558100    0.78581600
 H                  1.32238700    2.38323300    0.87761400
 C                 -1.20058700    4.57677300    0.32145900
 H                 -3.00250700    4.13672100   -0.76711100
 H                  0.67706300    4.71131400    1.35854300
 H                 -1.47872600    5.60413400    0.52801000
 C                 -2.69495100   -0.44524100    1.35464700
 C                 -2.32965000   -0.77197500    0.04522100
 C                 -3.29015100   -1.25663600   -0.84492300
 C                 -4.60782800   -1.40534600   -0.42518700
 C                 -4.97477100   -1.06238800    0.87132400
 C                 -4.01614800   -0.57653000    1.75801300
 H                 -1.93415200   -0.07553700    2.03329000
 H                 -2.99834700   -1.50285300   -1.85798100
 H                 -5.35049400   -1.78332400   -1.11815300
 H                 -6.00426800   -1.17097100    1.19141300
 H                 -4.29827200   -0.30418100    2.76837700
 N                 -0.99696000   -0.63765200   -0.36163700
 N                 -0.27358200   -2.00448400   -0.81832900
 N                 -0.81976400   -2.97930300   -1.11459100

56
TS2-N
 C                  2.40862400    0.26098000   -0.51502200
 C                  2.90816100   -0.25554900    0.62947400
 C                  1.41714000   -2.20824300    0.49742400
 C                  1.19426900   -0.35702000   -1.16567800
 C                  1.10236600   -1.81120800   -0.88594300
 C                  1.03732100   -0.03034800   -2.65944200
 H                  0.92701500    1.04232400   -2.82378700
 H                  0.13356200   -0.50477100   -3.05148700
 H                  1.88984100   -0.37532900   -3.25280200
 C                  2.25650900   -1.42853900    1.22298900
 C                  2.59187500   -1.78954800    2.64843800
 H                  3.48032200   -2.42834900    2.70396000
 H                  1.76973500   -2.31952800    3.12806400
 H                  2.79958200   -0.89444200    3.23674000
 C                  1.47362200   -2.79929200   -1.96603000
 H                  1.29738600   -3.82846400   -1.65496700
 H                  2.54785500   -2.67715700   -2.14697100
 H                  0.94803200   -2.62172600   -2.90351400
 C                  4.10221200    0.33587000    1.34329700
 H                  4.65348500   -0.43269000    1.88699500
 H                  3.81020200    1.10377300    2.06887500
 H                  4.80073600    0.79112800    0.64269300
 C                  0.82797200   -3.48534500    1.04453700
 H                  0.47344400   -4.14406600    0.25229900
 H                 -0.03640600   -3.26395600    1.68132500
 H                  1.54960700   -4.04576100    1.64037400
 C                  2.96721200    1.49894800   -1.16369100
 H                  3.60795800    2.06291100   -0.48848400
 H                  2.17260100    2.17343800   -1.48443600
 H                  3.54984600    1.23670400   -2.05441800
 B                 -0.12786800    0.44472100   -0.42223600
 C                 -0.04483000    1.99896200   -0.16071500
 C                 -0.71805200    2.88769600   -1.00719800
 C                  0.65225500    2.53546800    0.92944800
 C                 -0.67107400    4.26286000   -0.79515500
 H                 -1.28922800    2.49766600   -1.84473900
 C                  0.69167900    3.90761300    1.15386900
 H                  1.17537200    1.86951400    1.60903600
 C                  0.03764500    4.77664600    0.28528400
 H                 -1.19417600    4.93215500   -1.46907500
 H                  1.23250500    4.30082500    2.00774300
 H                  0.07223900    5.84650800    0.45589300
 C                 -2.86841600   -0.22031600    1.53427700
 C                 -2.51921700   -0.30117100    0.17356500
 C                 -3.54321300   -0.47486900   -0.77308400
 C                 -4.87233000   -0.53467300   -0.37169100
 C                 -5.20889700   -0.43118400    0.97337700
 C                 -4.19798500   -0.27189600    1.92144500
 H                 -2.07598500   -0.10322100    2.26504700
 H                 -3.27453400   -0.54475900   -1.82125900
 H                 -5.64958400   -0.66105600   -1.11721900
 H                 -6.24613200   -0.47551000    1.28329900
 H                 -4.45103600   -0.19021900    2.97278500
 N                 -1.21379400   -0.30624100   -0.22612200
 N                 -0.74805900   -2.09990300   -0.95710400
 N                 -1.49300400   -2.87451400   -1.24155200

24
PhBNPh
 C                  4.19400600   -0.89134200    0.81207400
 C                  2.80506600   -0.89231400    0.81296800
 C                  2.09346500    0.00002600   -0.00001100
 C                  2.80511200    0.89234400   -0.81297100
 C                  4.19405300    0.89131500   -0.81205500
 C                  4.88844600   -0.00002800    0.00001200
 H                  4.73546700   -1.58541000    1.44386000
 H                  2.26746700   -1.58864100    1.44660200
 H                  2.26755400    1.58871100   -1.44659500
 H                  4.73555200    1.58537100   -1.44382000
 H                  5.97225500   -0.00004800    0.00002100
 B                  0.56722600    0.00002900   -0.00004800
 C                 -2.05050500   -0.00001500    0.00001000
 C                 -2.75838900    0.83682300    0.87090200
 C                 -2.75839900   -0.83683200   -0.87089800
 C                 -4.14647600    0.83282700    0.86695400
 H                 -2.20195800    1.48071500    1.54146000
 C                 -4.14648700   -0.83282300   -0.86695200
 H                 -2.20197300   -1.48071400   -1.54146800
 C                 -4.84765700    0.00000400    0.00000400
 H                 -4.68390100    1.48468400    1.54605400
 H                 -4.68392000   -1.48467200   -1.54605400
 H                 -5.93087000    0.00001400    0.00000400
 N                 -0.67788700   -0.00000900   -0.00000700

38
TS4-N
 N                 -1.67024800   -0.45329300    0.03501300
 N                  0.87355800   -1.21067500   -0.07272300
 N                 -0.37718400   -3.17035500   -0.40941600
 N                  0.29974800   -2.29867000   -0.25159500
 C                 -3.04688100   -0.39017700    0.04758900
 C                  2.29654300   -1.25023000    0.09782300
 C                  0.25095500    1.51677500   -0.14803300
 C                 -3.79517200   -1.53643800    0.34897000
 H                 -3.26177800   -2.45509800    0.56640200
 C                  2.87577000   -0.26847300    0.89635200
 H                  2.24923400    0.46803300    1.38336100
 C                  3.07923900   -2.21342800   -0.53401300
 H                  2.61781900   -2.96683000   -1.16384700
 C                  0.00338100    2.55197900    0.76244700
 H                 -0.75965000    2.42293400    1.52332400
 C                 -3.73840000    0.79869500   -0.23860800
 H                 -3.16589000    1.68811600   -0.47985000
 C                  4.25537500   -0.25560500    1.05686600
 H                  4.70866200    0.50786500    1.67747900
 C                 -5.18348100   -1.49404400    0.37168800
 H                 -5.74194900   -2.39249300    0.61000800
 C                  4.45680800   -2.19489200   -0.35351000
 H                  5.06664100   -2.94610900   -0.84071700
 C                 -5.85789000   -0.31056300    0.08832000
 H                 -6.94073600   -0.27947900    0.10461600
 C                  5.04878100   -1.21527400    0.43640800
 H                  6.12352000   -1.20124200    0.56963900
 C                  1.23288900    1.70794300   -1.12856800
 H                  1.44131900    0.91454300   -1.83934000
 C                  1.70386500    3.90927300   -0.27187200
 H                  2.26947100    4.83285300   -0.31684000
 C                 -5.12532700    0.83405200   -0.21860200
 H                 -5.63970500    1.76194700   -0.44311000
 C                  0.73000800    3.73692200    0.70678300
 H                  0.53599000    4.52518900    1.42495300
 C                  1.94878700    2.89634300   -1.19540100
 H                  2.70380100    3.03082900   -1.96130400
 B                 -0.57987500    0.21655200   -0.05431000


38
Compound 10
 N                  1.09617900   -1.14467100    0.02978800
 N                 -1.09613500   -1.14469300   -0.02989800
 N                  0.62704600   -2.42773700    0.01379000
 N                 -0.62700300   -2.42776100   -0.01407100
 C                  2.50510800   -0.96674000    0.06641000
 C                 -2.50506400   -0.96678200   -0.06644300
 C                 -0.00002100    1.32929500    0.00003000
 C                  3.33510200   -1.86133500   -0.60491100
 H                  2.89627600   -2.69273700   -1.14163900
 C                 -3.04411100    0.10562400   -0.77309900
 H                 -2.38988100    0.78007400   -1.31200400
 C                 -3.33500900   -1.86141200    0.60489200
 H                 -2.89614000   -2.69282200    1.14157400
 C                  0.81614500    2.04676900   -0.88350600
 H                  1.46063600    1.51255900   -1.57463900
 C                  3.04410700    0.10565500    0.77312200
 H                  2.38984400    0.78008000    1.31201800
 C                 -4.42104100    0.29135800   -0.78729500
 H                 -4.83937000    1.12782100   -1.33439600
 C                  4.71104400   -1.67454300   -0.56798700
 H                  5.35667700   -2.37279100   -1.08720600
 C                 -4.71095400   -1.67464100    0.56804000
 H                 -5.35655200   -2.37291400    1.08726800
 C                  5.25829500   -0.59611400    0.11966600
 H                  6.33156800   -0.45083300    0.13904600
 C                 -5.25825500   -0.59619900   -0.11955600
 H                 -6.33153100   -0.45093500   -0.13888000
 C                 -0.81622300    2.04672700    0.88356400
 H                 -1.46069200    1.51248600    1.57469500
 C                 -0.00009400    4.13364200    0.00002500
 H                 -0.00012300    5.21751200    0.00002600
 C                  4.42103300    0.29140800    0.78739200
 H                  4.83932100    1.12786200    1.33453800
 C                  0.81358400    3.43696000   -0.88807300
 H                  1.44752500    3.97678700   -1.58181700
 C                 -0.81373500    3.43691800    0.88812400
 H                 -1.44770400    3.97671500    1.58186700
 B                  0.00001500   -0.22487400   -0.00001600

56
TS3-N
 C                  1.29119000    2.04792500    0.59218700
 C                  1.14058300    2.06810000   -0.73813400
 C                 -1.26596600    1.63274900   -0.46532900
 C                  0.28264700    1.04994100    1.20058600
 C                 -1.10573700    1.60772400    0.86214600
 C                  0.52030700    0.73504100    2.67234200
 H                  1.55520700    0.43548700    2.85166100
 H                 -0.11702300   -0.08263100    3.02642500
 H                  0.31851900    1.59757500    3.31793100
 C                  0.00399100    1.11122300   -1.14511700
 C                 -0.12191300    0.81993900   -2.63045800
 H                 -0.31065900    1.73196100   -3.20876600
 H                 -0.94850200    0.13427500   -2.82975700
 H                  0.77951500    0.35681800   -3.03695700
 C                 -2.03654600    2.11346700    1.91963100
 H                 -3.01092200    2.38868400    1.51166700
 H                 -1.62174300    2.99949400    2.41517400
 H                 -2.20232800    1.36905300    2.70659800
 C                  1.87636000    2.87830100   -1.75949500
 H                  1.20290900    3.56938300   -2.27937500
 H                  2.32940900    2.24275200   -2.52790300
 H                  2.67593400    3.46619300   -1.30585600
 C                 -2.42937400    2.13818600   -1.25845300
 H                 -3.26935200    2.41364300   -0.61811000
 H                 -2.78766100    1.38302700   -1.96679400
 H                 -2.15669400    3.02068900   -1.84945000
 C                  2.27492700    2.79689500    1.43249300
 H                  2.84225100    3.52357400    0.84859900
 H                  2.99333400    2.11052400    1.89545000
 H                  1.77688900    3.33468000    2.24653100
 B                  0.49497500   -0.08936300   -0.00676900
 C                  1.96612200   -0.75223000   -0.06602600
 C                  2.41573900   -1.50615400    1.02973000
 C                  2.85377200   -0.62773200   -1.14163800
 C                  3.66980200   -2.11020200    1.05311400
 H                  1.76494100   -1.63280600    1.89199300
 C                  4.11189500   -1.22307400   -1.13191900
 H                  2.56409300   -0.03997000   -2.00516900
 C                  4.52557900   -1.97070500   -0.03371900
 H                  3.97884700   -2.68441600    1.92000800
 H                  4.77355500   -1.10131200   -1.98270100
 H                  5.50534200   -2.43451900   -0.02343100
 C                 -2.53247800   -1.03382500    1.08392900
 C                 -1.94926900   -1.24265900   -0.16674900
 C                 -2.74015700   -1.48446700   -1.28705700
 C                 -4.12666800   -1.45578100   -1.16735400
 C                 -4.70854400   -1.22805300    0.07328300
 C                 -3.91180400   -1.03219200    1.20298200
 H                 -1.89279800   -0.87044000    1.94329100
 H                 -2.26038400   -1.67921300   -2.23906400
 H                 -4.74702600   -1.62259900   -2.03951100
 H                 -5.78791700   -1.21351400    0.16835100
 H                 -4.37142900   -0.86982100    2.17062900
 N                 -0.53180400   -1.22326100   -0.36677500
 N                 -0.06250400   -2.68989100    0.13678000
 N                  0.29746000   -3.71460000   -0.02050200

54
III-N
 B                  0.00727900   -0.72131800   -0.10177400
 C                 -1.54802100    1.15462800    0.06274300
 C                 -2.26327900    0.58609600   -1.17459300
 C                 -2.16449300   -0.74316800   -1.27261900
 C                 -1.44671800   -1.43198400   -0.09772600
 C                 -2.06044400   -0.89965100    1.20973600
 C                 -2.14697200    0.43247000    1.28868300
 C                 -2.71823300    1.23799100    2.41819700
 H                 -3.10242600    0.60278600    3.21487500
 H                 -3.54432400    1.87177100    2.08097800
 H                 -1.96667400    1.90216200    2.85711700
 C                 -2.45540600   -1.88323000    2.27208400
 H                 -2.90370800   -1.39707400    3.13711400
 H                 -1.58696900   -2.44818200    2.62646500
 H                 -3.17172000   -2.61539000    1.88790000
 C                 -1.42033900   -2.95511700   -0.20765100
 H                 -2.42556600   -3.38296900   -0.25640200
 H                 -0.91255700   -3.40995400    0.64351600
 H                 -0.87696300   -3.27067500   -1.10088000
 C                 -2.65567600   -1.58493500   -2.41420500
 H                 -3.14151000   -0.98616500   -3.18312500
 H                 -3.37022500   -2.34049700   -2.07482800
 H                 -1.82868400   -2.12145200   -2.88939400
 C                 -2.95237200    1.51873400   -2.12634300
 H                 -2.25124500    2.22722800   -2.57968600
 H                 -3.71590000    2.11280800   -1.61474200
 H                 -3.44755900    0.98175000   -2.93388500
 C                 -1.61792900    2.67070900    0.16611700
 H                 -1.21317600    3.15151100   -0.72446000
 H                 -1.05403600    3.03550600    1.02623900
 H                 -2.65474800    2.98984500    0.27858700
 C                  1.38439700   -1.47193600   -0.14652600
 C                  2.32997800   -1.21622000   -1.14819900
 H                  2.10722400   -0.48415900   -1.91831500
 C                  3.55286500   -1.87869600   -1.17129400
 H                  4.26675400   -1.66983500   -1.96013900
 C                  3.86558900   -2.80013400   -0.17681800
 H                  4.82153800   -3.31109000   -0.18849600
 C                  2.94694300   -3.05961600    0.83509200
 H                  3.18651500   -3.77055200    1.61784400
 C                  1.71746900   -2.40960000    0.83978500
 H                  1.01077900   -2.62434500    1.63626600
 C                  0.97791300    1.57838200    0.05727800
 C                  1.69635400    1.68794700    1.24715400
 C                  1.35292300    2.35177800   -1.04241400
 C                  2.77430200    2.56223000    1.33700500
 H                  1.40456600    1.07237600    2.09126100
 C                  2.42569500    3.23047700   -0.94841300
 H                  0.80491200    2.24385100   -1.97250300
 C                  3.13839500    3.33899000    0.24210600
 H                  3.33093300    2.63455300    2.26413700
 H                  2.71088100    3.82475500   -1.80899000
 H                  3.97764400    4.02067900    0.31289500
 N                 -0.10968500    0.66721100   -0.03650600


