15
3a
 H                  0.07174300   -1.84873500   -0.39679200
 C                  1.46059700   -0.35934700   -0.00469400
 C                  2.69249600    0.04514200    0.15804400
 H                  3.30879800    0.35690300   -0.68398200
 H                  3.15622900    0.08644400    1.14194400
 C                  0.23760600   -0.78584100   -0.23087100
 N                 -0.91644200    0.00184500   -0.33092000
 C                 -0.74056900    1.40467700   -0.02170400
 H                  0.07254000    1.81252600   -0.62727000
 H                 -1.66083500    1.94463500   -0.26026700
 H                 -0.49440700    1.57765700    1.03969000
 C                 -2.10745700   -0.58793700    0.25212700
 H                 -2.09687800   -0.58097300    1.35489100
 H                 -2.98983300   -0.03711700   -0.08689500
 H                 -2.20830600   -1.62442200   -0.08229000

35
1e
 Re                 1.26419100   -0.33321000    0.01090000
 O                  1.11639600   -0.41996700   -3.12553200
 O                  1.47878700   -3.43543400    0.14199000
 O                  4.33988100    0.10696500   -0.00102600
 O                  1.11209200   -0.11551500    3.13981900
 O                  0.86021800    2.89331100   -0.16454300
 O                 -1.99957400    3.42737000   -0.54899900
 O                 -3.08709900    1.89120600    0.68492400
 C                  1.18252900   -0.39252300   -1.98185300
 C                  1.42448400   -2.28526900    0.09336300
 C                  3.20056200   -0.08439800    0.00350000
 C                  1.17822900   -0.19803100    1.99820700
 C                  0.46061100    1.66038600   -0.09666200
 C                 -0.92910800    1.34835100   -0.05446000
 C                 -0.90375200   -0.03776800   -0.01291100
 C                 -2.03806900    2.33782700   -0.02495200
 C                 -4.21257800    2.76483300    0.72504900
 H                 -4.96847000    2.24369000    1.31080300
 H                 -3.94901400    3.71423700    1.19675600
 H                 -4.58268900    2.96528000   -0.28367100
 C                  2.27233200    3.12736500   -0.18865200
 H                  2.73205600    2.72861800    0.71811600
 H                  2.71275500    2.65113000   -1.06703700
 H                  2.39760400    4.20745900   -0.23898600
 C                 -2.04597500   -0.94406800   -0.07153900
 C                 -2.00955000   -2.14934400    0.64333000
 C                 -3.16338500   -0.67225300   -0.87696700
 C                 -3.07656300   -3.03712800    0.59254900
 H                 -1.13874400   -2.37649100    1.24982500
 C                 -4.21133000   -1.57874800   -0.95841200
 H                 -3.19256600    0.24029200   -1.46301600
 C                 -4.17668900   -2.75643700   -0.21399400
 H                 -3.04112900   -3.95777600    1.16582100
 H                 -5.05968700   -1.36514000   -1.60079700
 H                 -5.00053200   -3.46083900   -0.27193700

50
TS1e-6Ph
 Re                 1.59294400   -0.51278000   -0.02926600
 O                  1.48715500   -0.55270000   -3.16729800
 O                  1.07455900   -3.56882200    0.15223900
 O                  4.67991200   -0.79085600   -0.07851100
 O                  1.76060700   -0.38217200    3.09996700
 O                  1.97584900    2.72111200   -0.20914700
 O                 -0.53395200    4.01305800   -0.42005300
 O                 -2.27076600    2.64431300   -0.02432800
 C                  1.52862800   -0.54309000   -2.02159000
 C                  1.29766300   -2.43619500    0.07247400
 C                  3.52626400   -0.70810800   -0.04955100
 C                  1.65272200   -0.40429200    1.95676400
 C                  1.25983300    1.62294400   -0.14878600
 C                 -0.13696900    1.66295300   -0.21423700
 C                 -0.49008200    0.27514000   -0.17206800
 C                 -0.95219200    2.88840100   -0.25000800
 C                 -3.10212800    3.79785800   -0.01893100
 H                 -4.11466600    3.43196300    0.15367800
 H                 -2.80592300    4.48789900    0.77492200
 H                 -3.04593000    4.32470400   -0.97482900
 C                  3.39185800    2.58285600   -0.15685000
 H                  3.69468300    2.08512100    0.76827600
 H                  3.75174700    2.00865300   -1.01442500
 H                  3.79688300    3.59373300   -0.18888200
 C                 -1.60477600   -0.34044900   -0.92566600
 C                 -2.32964900    0.36771900   -1.89805700
 C                 -1.87163900   -1.71231200   -0.79944400
 C                 -3.30640300   -0.25604700   -2.66570400
 H                 -2.11957600    1.41535400   -2.06614200
 C                 -2.84872800   -2.34000900   -1.56022300
 H                 -1.28815700   -2.29525700   -0.09529800
 C                 -3.58553100   -1.60858000   -2.48963800
 H                 -3.84593500    0.31784500   -3.41282000
 H                 -3.02189600   -3.40536600   -1.44006200
 H                 -4.34714200   -2.09489400   -3.09124300
 H                 -1.52411300   -1.78577700    2.46735500
 C                 -1.36880400    0.26268800    1.97049800
 C                 -0.98357500    1.32785100    2.63804400
 H                 -0.32514900    2.06775200    2.18444000
 H                 -1.29171600    1.50896000    3.66579100
 C                 -2.06024000   -0.90428000    2.11582200
 N                 -3.30111000   -1.14175300    1.67994500
 C                 -4.12955800   -0.08175800    1.13221400
 H                 -3.51255200    0.79492500    0.92844100
 H                 -4.57183400   -0.42875000    0.19260600
 H                 -4.92832800    0.18346500    1.83427900
 C                 -3.90045600   -2.45817700    1.75437600
 H                 -3.15857000   -3.18978100    2.07857500
 H                 -4.73550100   -2.46248000    2.46395400
 H                 -4.27372100   -2.74943700    0.76713500

50
6Ph
 Re                 1.54662200   -0.51138600    0.05134800
 O                  1.09147800   -1.00064500   -3.02071200
 O                  0.83253100   -3.38200900    0.95923100
 O                  4.57451900   -0.95831400   -0.37364000
 O                  2.09421900    0.35909700    3.00369800
 O                  1.94441300    2.66901600   -0.61535400
 O                 -0.55722400    4.05600700   -0.24678700
 O                 -2.26395600    2.66101300    0.21415200
 C                  1.23853600   -0.83520500   -1.89577200
 C                  1.16983400   -2.33323600    0.58468100
 C                  3.43997400   -0.79686300   -0.20834600
 C                  1.88312300    0.02730200    1.92337300
 C                  1.20149500    1.60524700   -0.32219300
 C                 -0.14482800    1.69625600   -0.10360500
 C                 -0.63986500    0.29308300    0.16458900
 C                 -0.93840100    2.91802600   -0.06879900
 C                 -3.08943900    3.81404000    0.26230200
 H                 -4.09487800    3.45541300    0.49091900
 H                 -2.75210700    4.50979700    1.03514100
 H                 -3.08841600    4.34063800   -0.69577900
 C                  3.32871300    2.45144600   -0.81672700
 H                  3.80189400    2.06348700    0.09136300
 H                  3.50165200    1.74750100   -1.63732300
 H                  3.75913900    3.42150500   -1.06726000
 C                 -1.52700600   -0.32678600   -0.90374200
 C                 -2.11586600    0.44416600   -1.91350900
 C                 -1.79389100   -1.70759400   -0.93431500
 C                 -2.97363400   -0.11795500   -2.85615500
 H                 -1.90558200    1.50439000   -1.96231000
 C                 -2.66608800   -2.27273600   -1.85861900
 H                 -1.27456900   -2.37001600   -0.24657400
 C                 -3.27684700   -1.47466600   -2.82409500
 H                 -3.40986100    0.51801400   -3.62082100
 H                 -2.83409300   -3.34645800   -1.84945600
 H                 -3.94836700   -1.90976500   -3.55731500
 H                 -1.44470300   -1.99216400    2.16009500
 C                 -1.20235600    0.13770100    1.55313600
 C                 -1.07093700    0.97292300    2.59367800
 H                 -0.52310900    1.90152700    2.48019400
 H                 -1.46973200    0.73942500    3.57567500
 C                 -1.95879000   -1.09309900    1.81909800
 N                 -3.23102800   -1.19557400    1.63757200
 C                 -4.02949500   -0.11101500    1.05433600
 H                 -3.43688400    0.80246100    0.99690500
 H                 -4.31728700   -0.42123000    0.04525500
 H                 -4.91757400    0.03603100    1.67201900
 C                 -3.91636600   -2.47957700    1.76170800
 H                 -3.28325200   -3.19245300    2.28908900
 H                 -4.85306800   -2.34122100    2.30356700
 H                 -4.12366700   -2.84599400    0.75165600

50
TS6Ph-6Ph'
 Re                 1.37517400   -0.04124000    0.22446600
 O                  0.55232600   -0.69651700    3.19981800
 O                  1.64389400    3.01744800    0.63766600
 O                  4.27537500   -0.72566600    1.05455100
 O                  2.34283100   -0.02431600   -2.73279100
 O                  0.87316700   -3.17558800   -0.49266300
 O                 -1.65809900   -3.58067500   -1.56849100
 O                 -3.11537200   -1.94686700   -1.07489300
 C                  0.80688800   -0.42796700    2.11719400
 C                  1.59320600    1.85929000    0.52317300
 C                  3.19148000   -0.46779300    0.74241300
 C                  1.97444700   -0.00993500   -1.63760000
 C                  0.45500900   -1.91740300   -0.35625100
 C                 -0.82213200   -1.53643400   -0.64823300
 C                 -0.92107700   -0.05513500   -0.29945400
 C                 -1.84448700   -2.45907200   -1.14509600
 C                 -4.13361100   -2.82430500   -1.53538200
 H                 -5.07540500   -2.29364500   -1.38929600
 H                 -3.99339400   -3.06814700   -2.59217200
 H                 -4.13282000   -3.75717600   -0.96641600
 C                  2.20786000   -3.46382800   -0.12822300
 H                  2.91680600   -2.89635900   -0.74083500
 H                  2.38889000   -3.24135000    0.92887900
 H                  2.34943800   -4.53066800   -0.30456400
 C                 -1.71631900    0.30773500    0.94868700
 C                 -2.47376900   -0.63390600    1.65102400
 C                 -1.67921600    1.61328200    1.46648300
 C                 -3.17250000   -0.28311300    2.80448200
 H                 -2.51227300   -1.65563800    1.29643800
 C                 -2.38357200    1.97010300    2.60853300
 H                 -1.02946400    2.35022400    1.00244000
 C                 -3.14326600    1.01965500    3.28745900
 H                 -3.74455500   -1.04313200    3.32879500
 H                 -2.31566200    2.98639300    2.98693200
 H                 -3.68598900    1.28802500    4.18819600
 H                  0.47091300    1.62280400   -2.19184900
 C                 -1.43042600    0.86085700   -1.41906300
 C                 -2.60600200    0.81414600   -2.05747400
 H                 -3.30856100    0.01906800   -1.84365100
 H                 -2.86428000    1.54058700   -2.82514700
 C                 -0.49425500    1.91482200   -1.79641800
 N                 -0.67819400    3.19614600   -1.69535400
 C                 -1.88673900    3.81785500   -1.15070800
 H                 -2.52179500    3.06406100   -0.69059900
 H                 -1.58347400    4.55496000   -0.40416200
 H                 -2.42412400    4.32105700   -1.95832600
 C                  0.38289800    4.13635800   -2.06343200
 H                  1.20529100    3.60109500   -2.53665000
 H                 -0.01974500    4.87936900   -2.75519700
 H                  0.75000400    4.62458500   -1.15853000

50
6Ph'
 Re                -1.17400400   -0.71388300    0.03788500
 O                  0.31211300   -3.39715300    0.80746400
 O                 -1.61076400   -1.33234900   -2.96968500
 O                 -3.71583400   -2.09544900    1.11906600
 O                 -2.92312300    1.84885700   -0.01847800
 O                 -0.46813200    0.44694000    2.99924700
 O                  2.09659100    1.79482900    2.93298500
 O                  2.77854600    2.11149100    0.80635900
 C                 -0.18225500   -2.41625000    0.49054000
 C                 -1.48806300   -1.16597900   -1.83023300
 C                 -2.76893600   -1.57139400    0.70754900
 C                 -2.23278300    0.91555400   -0.05021400
 C                 -0.18781700    0.22193900    1.71771000
 C                  0.92777300    0.73129200    1.11742800
 C                  0.95964000    0.20913900   -0.31649100
 C                  1.95064100    1.55656300    1.75221500
 C                  3.87254200    2.85169200    1.32794700
 H                  4.42077000    3.22641500    0.46312100
 H                  3.52898100    3.67997200    1.95371100
 H                  4.51952200    2.21182300    1.93406800
 C                 -1.65824200   -0.12570900    3.51054100
 H                 -2.54168000    0.28837300    3.01267000
 H                 -1.65640600   -1.21323700    3.38703900
 H                 -1.68595800    0.12244000    4.57206600
 C                  1.99546500   -0.86142100   -0.59319500
 C                  3.00175200   -1.16490300    0.32963700
 C                  1.95119600   -1.62906900   -1.76947800
 C                  3.92733700   -2.17655000    0.08593700
 H                  3.05144800   -0.62805600    1.26961800
 C                  2.88123100   -2.63006200   -2.02171800
 H                  1.15144000   -1.46256200   -2.48514300
 C                  3.88101900   -2.91006900   -1.09351400
 H                  4.68818500   -2.39155700    0.83047800
 H                  2.81157800   -3.20515900   -2.94045500
 H                  4.60336700   -3.69787700   -1.28239900
 H                  0.72552900    2.99898700   -0.02363200
 C                  0.93041900    1.27458000   -1.35305400
 C                  1.49278500    1.33386300   -2.57798200
 H                  2.14026300    0.54542800   -2.94077500
 H                  1.36890600    2.20363500   -3.21559700
 C                  0.32069200    2.52906200   -0.91470800
 N                 -0.64850900    3.15074300   -1.50688900
 C                 -1.37230900    2.62527400   -2.66789500
 H                 -1.12909500    1.57460100   -2.81321100
 H                 -2.44050900    2.74396700   -2.47971100
 H                 -1.09080700    3.19385700   -3.55744900
 C                 -1.16112800    4.41840800   -0.98675400
 H                 -0.52119500    4.77345800   -0.18001100
 H                 -1.18335700    5.15700400   -1.79080400
 H                 -2.17204600    4.25137500   -0.60802400

65
TS6Ph’-8Ph
 Re                 2.09288600   -0.10986100   -0.14940700
 O                  2.80174200    2.92432400    0.30081500
 O                  2.38343700   -0.20847700   -3.23862800
 O                  5.05152300   -0.67379300    0.53909800
 O                  1.70239700   -3.17687800    0.19720100
 O                  1.30115000   -0.21743500    2.98511500
 O                 -2.62506300    0.14178800    1.59086200
 O                 -1.28690000    0.20715400    3.38490600
 C                  2.50715500    1.83677900    0.09146700
 C                  2.34577200   -0.15760200   -2.08330800
 C                  3.94095600   -0.47325600    0.27379200
 C                  1.78978400   -2.03886100    0.00284900
 C                  1.00879900   -0.01523800    1.70088400
 C                 -0.26865000    0.21427400    1.25871100
 C                 -0.16707800    0.49131000   -0.24846300
 C                 -1.48100900    0.19670100    2.05263600
 C                 -2.46038400    0.12360900    4.17698400
 H                 -2.12251500    0.18181600    5.21151400
 H                 -3.14695100    0.94611400    3.95754900
 H                 -2.98608100   -0.82110200    4.00699200
 C                  2.65712000   -0.46776200    3.31009900
 H                  3.01564400   -1.38515200    2.83245100
 H                  3.29672400    0.36606000    3.00454900
 H                  2.69497800   -0.58061700    4.39441800
 C                 -0.43291800    1.94797500   -0.62625300
 C                 -1.34302900    2.72921100    0.09877700
 C                  0.17467200    2.55863700   -1.73345200
 C                 -1.63033600    4.04376000   -0.26024800
 H                 -1.84517600    2.30558500    0.95834100
 C                 -0.11684700    3.86709800   -2.10607400
 H                  0.91243500    2.00750500   -2.30706000
 C                 -1.02350600    4.62243700   -1.36991700
 H                 -2.33147000    4.61920500    0.33858900
 H                  0.38234000    4.30044900   -2.96773000
 H                 -1.24218300    5.64870100   -1.64801200
 H                 -1.93350400   -1.48866700    0.41706900
 C                 -0.90783800   -0.42192800   -1.19824200
 C                 -1.07390500   -0.23606600   -2.51982600
 H                 -0.67373200    0.62822500   -3.03274800
 H                 -1.66233800   -0.93085200   -3.10918400
 C                 -1.51360500   -1.62347300   -0.56866000
 N                 -1.16651500   -2.86344800   -0.87115900
 C                 -0.43325000   -3.25747800   -2.06828800
 H                  0.14791700   -2.41748400   -2.44542100
 H                  0.23926600   -4.07522200   -1.80394800
 H                 -1.12665300   -3.59067800   -2.84697200
 C                 -1.52984600   -3.95359800    0.02650900
 H                 -2.26788600   -3.60448200    0.74878900
 H                 -1.95781600   -4.78368400   -0.54159100
 H                 -0.63449500   -4.30265100    0.54994100
 H                 -3.44572000    0.65556700   -1.59219000
 C                 -3.68135700   -1.41563000   -1.33058400
 C                 -4.01766400   -2.51613400   -1.97248900
 H                 -3.40906900   -3.41782800   -1.90486000
 H                 -4.89711100   -2.58214700   -2.61272500
 C                 -4.02246000   -0.11445000   -1.08345600
 N                 -4.88364000    0.33815600   -0.17193100
 C                 -5.59231000   -0.57729100    0.70122400
 H                 -5.74038300   -1.53115100    0.19561500
 H                 -5.00427600   -0.73317300    1.61339900
 H                 -6.56540600   -0.15218300    0.96031800
 C                 -4.81931600    1.71708900    0.28414000
 H                 -5.82879100    2.13679700    0.33355700
 H                 -4.34967000    1.75410200    1.27161800
 H                 -4.21341100    2.30945200   -0.40289900

65
8Ph
 Re                 2.03352700    0.12657900   -0.40562400
 O                  2.48060800    2.78558900    1.19991100
 O                  1.84046100    1.63089100   -3.11570600
 O                  5.09340800   -0.26332100   -0.46333100
 O                  1.75521600   -2.70897000   -1.70426200
 O                  1.96299600   -1.34521100    2.48473500
 O                 -0.53827600   -1.31438100    3.60805900
 O                 -2.11099100   -0.20895300    2.44629500
 C                  2.28847900    1.82509400    0.60096800
 C                  1.96137200    1.06793300   -2.11065700
 C                  3.94404100   -0.10851300   -0.45165600
 C                  1.82396300   -1.66122300   -1.23593500
 C                  1.37959200   -0.75029500    1.44930900
 C                  0.03068800   -0.49118100    1.42747400
 C                 -0.26483000    0.16437400    0.07586300
 C                 -0.82071400   -0.73949700    2.57791000
 C                 -2.93409600   -0.40646600    3.58804700
 H                 -3.89315200    0.06489300    3.35718800
 H                 -3.07796600   -1.47014600    3.79516700
 H                 -2.49495500    0.05890800    4.47300000
 C                  3.36559200   -1.53013300    2.42330100
 H                  3.64600100   -2.13734300    1.55666600
 H                  3.88774900   -0.56958400    2.37066100
 H                  3.64404100   -2.04886900    3.34140500
 C                 -0.73003900    1.60662900    0.12235300
 C                 -0.77212800    2.31160400    1.34031000
 C                 -1.07326400    2.35103000   -1.02416400
 C                 -1.11859900    3.65742800    1.40815900
 H                 -0.48793300    1.80160400    2.25226100
 C                 -1.40302700    3.70222300   -0.96194400
 H                 -1.03275000    1.88355700   -1.99849500
 C                 -1.43843700    4.37323400    0.25792900
 H                 -1.11954100    4.15307600    2.37487900
 H                 -1.61560500    4.23626400   -1.88515700
 H                 -1.68196300    5.42970900    0.30842700
 H                 -1.90719700   -1.69926700    0.74629200
 C                 -1.03977100   -0.69359600   -0.90923700
 C                 -1.07542500   -0.51849900   -2.24167400
 H                 -0.40013500    0.14867200   -2.76221400
 H                 -1.75437100   -1.09175400   -2.86729200
 C                 -1.94854900   -1.79714200   -0.33788800
 N                 -1.52946000   -3.15425400   -0.58654000
 C                 -1.35281600   -3.66063400   -1.93123700
 H                 -0.72345600   -2.98742400   -2.51074700
 H                 -0.82611200   -4.61704400   -1.86806400
 H                 -2.28860800   -3.83545600   -2.49113100
 C                 -2.08585700   -4.11245500    0.34635500
 H                 -1.95073800   -3.74890700    1.37023000
 H                 -3.16032800   -4.32314100    0.19574800
 H                 -1.54663900   -5.05986500    0.25730400
 H                 -3.33423900    0.03765600    0.94663000
 C                 -3.38474700   -1.38223400   -0.69114000
 C                 -4.33526700   -2.07821600   -1.32105700
 H                 -4.14847000   -3.08724500   -1.66678300
 H                 -5.33442100   -1.67890600   -1.47046800
 C                 -3.64490500   -0.07172700   -0.09464400
 N                 -4.08758800    0.99781400   -0.66093700
 C                 -4.33799000    1.12889800   -2.09459900
 H                 -5.39655100    1.33852100   -2.26390500
 H                 -3.73259000    1.96407000   -2.45299900
 H                 -4.04403300    0.21495800   -2.60495000
 C                 -4.26550700    2.22209600    0.12920900
 H                 -3.76674000    3.04647300   -0.38058500
 H                 -5.33417400    2.42449300    0.23372100
 H                 -3.79422800    2.09620500    1.10360700

65
TS8Ph-9Ph
 Re                 1.99950800    0.14343400   -0.43723100
 O                  2.39574900    3.06456600    0.64324400
 O                  1.63150500    1.00914300   -3.39511800
 O                  5.07128200   -0.11593600   -0.54382700
 O                  1.98339100   -2.90268700   -1.15722400
 O                  2.05597300   -0.88021000    2.64354000
 O                 -0.45961800   -0.82267000    3.80260700
 O                 -2.12541900   -0.22961400    2.41342100
 C                  2.22485500    2.00648400    0.23397300
 C                  1.82298500    0.69282300   -2.29693700
 C                  3.91555900   -0.02504200   -0.51768200
 C                  1.90299900   -1.78370000   -0.90254800
 C                  1.43368100   -0.41804800    1.56313500
 C                  0.07771100   -0.21096900    1.54129100
 C                 -0.25934000    0.34303800    0.15434900
 C                 -0.77656500   -0.45330600    2.69160900
 C                 -3.00205300   -0.43454000    3.51002700
 H                 -4.01316200   -0.31064700    3.11454100
 H                 -2.88008300   -1.43444100    3.93259100
 H                 -2.81911400    0.29812700    4.30084500
 C                  3.45851200   -1.05515100    2.55674100
 H                  3.71855300   -1.77872400    1.77739800
 H                  3.96101500   -0.10613700    2.34537600
 H                  3.77968800   -1.43233400    3.52844700
 C                 -0.74223300    1.78771700    0.13575800
 C                 -1.18353000    2.42937000    1.30558800
 C                 -0.77681500    2.56763200   -1.03656700
 C                 -1.70125400    3.72333900    1.29213500
 H                 -1.11305500    1.91807900    2.25492400
 C                 -1.29921400    3.85643200   -1.05860100
 H                 -0.32387200    2.19222300   -1.94435800
 C                 -1.79026700    4.44197800    0.10526900
 H                 -2.02835500    4.17170200    2.22620400
 H                 -1.29072100    4.41520100   -1.99041700
 H                 -2.19153800    5.45059500    0.09382700
 H                 -1.53540100   -1.79692100    0.91291900
 C                 -1.08219700   -0.53972300   -0.74540800
 C                 -1.47924400   -0.25620500   -2.00951900
 H                 -1.14094600    0.60295300   -2.56798200
 H                 -2.12107400   -0.94396600   -2.55279700
 C                 -1.66738200   -1.84264100   -0.16588500
 N                 -1.00905700   -3.05147400   -0.57812000
 C                 -1.03097400   -3.45563800   -1.96502000
 H                 -0.70505200   -2.63178300   -2.60252600
 H                 -0.31332400   -4.26938400   -2.09899700
 H                 -2.01411100   -3.80615700   -2.32750100
 C                 -1.01639300   -4.13366800    0.38276200
 H                 -0.80719800   -3.73655200    1.38041700
 H                 -1.96260800   -4.70206300    0.43234200
 H                 -0.21828700   -4.83985500    0.13355300
 H                 -3.02470400    0.18313700    0.65088100
 C                 -3.18793900   -1.71202200   -0.37633300
 C                 -4.06865400   -2.68694600   -0.61178300
 H                 -3.73749600   -3.71593400   -0.69097700
 H                 -5.13561300   -2.50311900   -0.69278400
 C                 -3.53637000   -0.29807600   -0.18456200
 N                 -4.38567800    0.44502300   -0.82606200
 C                 -5.06654500    0.03611300   -2.04893600
 H                 -6.14154500   -0.04344500   -1.86994800
 H                 -4.88534000    0.79669300   -2.81214500
 H                 -4.67643600   -0.92147200   -2.38872800
 C                 -4.44560600    1.87860900   -0.52233100
 H                 -3.86116100    2.41992200   -1.27290200
 H                 -5.48521200    2.21076600   -0.53946500
 H                 -3.99906400    2.07321900    0.45254900

65
9Ph
 Re                 1.62195200   -0.21194800   -0.61996000
 O                  2.41855600    2.71620200   -1.33584300
 O                  0.64288900   -1.01682400   -3.45641500
 O                  4.57312800   -0.74308900   -1.23645600
 O                  2.19290300   -3.10247600    0.44570500
 O                  2.44207000    0.34589500    2.47514000
 O                  0.21444100    1.30534300    4.02009500
 O                 -1.67492100    1.15494300    2.79341300
 C                  2.03845700    1.66252200   -1.09040900
 C                  1.05493600   -0.72745700   -2.41726700
 C                  3.45936700   -0.54253100   -1.00366700
 C                  1.70224900   -2.11637800    0.10453100
 C                  1.59271600    0.44324000    1.45352500
 C                  0.33154100    0.92025400    1.65289600
 C                 -0.42677000    0.92413100    0.34915000
 C                 -0.31370000    1.16622800    2.93968700
 C                 -2.41420600    1.32115100    3.99590600
 H                 -3.46242600    1.20981800    3.71936400
 H                 -2.13231300    0.56476600    4.73222100
 H                 -2.23782100    2.30859000    4.43145100
 C                  3.74377300   -0.14625400    2.21606900
 H                  3.71755700   -1.18053000    1.85836800
 H                  4.26210300    0.47974000    1.48271300
 H                  4.27550100   -0.10654300    3.16682900
 C                 -0.76836200    2.25408200   -0.27147200
 C                 -1.14682000    3.30864300    0.56734600
 C                 -0.74584100    2.49784900   -1.65218800
 C                 -1.51804800    4.54341300    0.04517600
 H                 -1.17300000    3.16265000    1.63860600
 C                 -1.10993700    3.73234700   -2.17493900
 H                 -0.40130500    1.72582600   -2.33215400
 C                 -1.50501000    4.76243600   -1.32754100
 H                 -1.81296700    5.33872500    0.72234800
 H                 -1.06712800    3.89066200   -3.24775600
 H                 -1.78539500    5.72898400   -1.73353500
 H                 -0.95995000   -1.11516900    1.84023500
 C                 -0.93687600   -0.27023800   -0.13950500
 C                 -1.98124500   -0.33188700   -1.23750200
 H                 -2.08006800    0.58633900   -1.80852500
 H                 -1.79107200   -1.14343100   -1.94345100
 C                 -1.24342900   -1.42601400    0.83610300
 N                 -0.52999000   -2.68199800    0.60037600
 C                 -0.86762900   -3.42693200   -0.60159300
 H                 -0.73744900   -2.80397200   -1.48781300
 H                 -0.17611300   -4.27004300   -0.68865100
 H                 -1.89326600   -3.82138000   -0.58594300
 C                 -0.48290900   -3.55553100    1.76025700
 H                 -0.25105200   -2.97294600    2.65564600
 H                 -1.42349900   -4.10201300    1.92420000
 H                  0.31654000   -4.28976900    1.61463600
 H                 -3.51365000    0.34614300    0.07376900
 C                 -2.76691800   -1.51021000    0.72795000
 C                 -3.56828500   -2.21033600    1.52503900
 H                 -3.19450800   -2.78316600    2.36699200
 H                 -4.64028100   -2.20760000    1.34960400
 C                 -3.25408400   -0.61344600   -0.39725500
 N                 -4.44676300   -1.07094600   -1.08139400
 C                 -4.30469100   -2.33285800   -1.78407700
 H                 -5.28121300   -2.63671700   -2.17240400
 H                 -3.60497600   -2.29140100   -2.63826300
 H                 -3.96290200   -3.10558300   -1.09292900
 C                 -5.02014400   -0.04577500   -1.93452600
 H                 -4.40057300    0.18867400   -2.81906100
 H                 -6.00054900   -0.37467000   -2.29258600
 H                 -5.15871400    0.87808300   -1.36510500

65
TS9Ph-5Ph
 Re                 1.75535500   -0.37744900   -0.54566500
 O                  0.45832100    0.92735000   -3.09455000
 O                  1.65089800   -3.05286000   -2.12725500
 O                  4.41503800    0.37130300   -1.80170500
 O                  3.37810200   -1.76128500    1.74967100
 O                  2.26587600    1.90663400    1.62764300
 O                  0.23900000    3.38852800    2.69170300
 O                 -1.76095000    2.47731900    2.21167500
 C                  0.86843600    0.49893100   -2.11509400
 C                  1.70756600   -2.05427900   -1.55434100
 C                  3.39944600    0.07667700   -1.32756100
 C                  2.73766600   -1.25300900    0.94527200
 C                  1.37376300    1.27094800    0.84987700
 C                  0.05657300    1.58733700    1.08066800
 C                 -0.94746400    1.01878400    0.14971100
 C                 -0.41162900    2.58492100    2.06352400
 C                 -2.34786000    3.44239600    3.07377200
 H                 -3.41419700    3.21730600    3.09296500
 H                 -1.92399100    3.37547800    4.07893400
 H                 -2.18176500    4.45380500    2.69322300
 C                  3.63446300    1.89847200    1.28704000
 H                  4.11908300    2.58193900    1.98492100
 H                  4.08445300    0.90588000    1.39618900
 H                  3.79207900    2.25764200    0.26523800
 C                 -1.59835700    2.01811000   -0.74752100
 C                 -2.97801900    1.98908600   -0.98553300
 C                 -0.85669800    3.07897900   -1.27841600
 C                 -3.58756000    2.96110100   -1.76865300
 H                 -3.58490700    1.22059100   -0.51861500
 C                 -1.46236200    4.04853400   -2.06986000
 H                  0.20567900    3.14082100   -1.06444500
 C                 -2.82904100    3.98933800   -2.32321900
 H                 -4.65964800    2.92346000   -1.93510600
 H                 -0.86543300    4.85570600   -2.48217600
 H                 -3.30463200    4.74849700   -2.93616800
 H                 -1.02412200   -0.46790400    2.23460500
 C                 -1.21039200   -0.31760400    0.12349700
 C                 -2.10690200   -1.05005100   -0.84422500
 H                 -2.50831200   -0.42833100   -1.64395800
 H                 -1.55174500   -1.86847300   -1.31954600
 C                 -1.09352200   -1.15648600    1.39034800
 N                  0.10608300   -2.02506700    1.48902500
 C                 -0.00815300   -3.33656600    0.85849100
 H                 -0.40053100   -3.24404900   -0.15509900
 H                  0.98705800   -3.78647600    0.79403100
 H                 -0.66319300   -4.01906900    1.41913700
 C                  0.52738100   -2.18037000    2.87893000
 H                  0.72366400   -1.19768600    3.31630400
 H                 -0.22281700   -2.70123200    3.49242500
 H                  1.44917300   -2.76521500    2.91871900
 H                 -3.88421600   -0.80039600    0.31840500
 C                 -2.43903800   -1.88659300    1.40736900
 C                 -2.93866500   -2.61228500    2.40343400
 H                 -2.42323600   -2.73945800    3.34951500
 H                 -3.90272700   -3.09862100    2.28345400
 C                 -3.18840900   -1.62486500    0.10299100
 N                 -4.01384800   -2.72648100   -0.35733600
 C                 -3.28903900   -3.93313700   -0.71063300
 H                 -4.00789200   -4.73054200   -0.92120100
 H                 -2.64685300   -3.82198900   -1.60358100
 H                 -2.66688300   -4.25339500    0.12703500
 C                 -4.92168800   -2.32350700   -1.41581800
 H                 -4.41136600   -2.08393700   -2.36624500
 H                 -5.63502600   -3.12934800   -1.61429200
 H                 -5.48826100   -1.44061500   -1.10340100

65
5Ph
 Re                -2.05347900    0.17518100   -0.36728500
 O                 -0.20148700   -0.10637400   -2.89081400
 O                 -3.77606000    2.30625300   -1.84197000
 O                 -3.74642800   -2.03675200   -1.64719900
 O                 -3.98614000    0.22720400    2.10315800
 O                 -1.55223800   -1.96959100    1.83221200
 O                  0.54541200   -3.82908800    1.57950900
 O                  2.14639600   -2.35177700    2.12397700
 C                 -0.82390800    0.00277300   -1.93372100
 C                 -3.11884900    1.52380500   -1.30256700
 C                 -3.11401200   -1.20990900   -1.14560500
 C                 -3.26653300    0.22526800    1.21174400
 C                 -0.90740000   -1.27207200    0.82199100
 C                  0.42193500   -1.55316700    0.75578600
 C                  1.39779000   -0.77902600   -0.02714000
 C                  0.99227600   -2.70712800    1.51859600
 C                  2.84897600   -3.41602400    2.75648700
 H                  3.73418700   -2.96442600    3.20370500
 H                  2.23128000   -3.88878400    3.52355700
 H                  3.13858600   -4.17201500    2.02198700
 C                 -2.47311100   -2.97066000    1.45566200
 H                 -2.73651900   -3.50171100    2.37136700
 H                 -3.38750000   -2.55029200    1.01755100
 H                 -2.01573900   -3.67654600    0.75549300
 C                  2.37281800   -1.58707300   -0.81647800
 C                  3.75066500   -1.48313500   -0.60004600
 C                  1.90512700   -2.52605200   -1.73904500
 C                  4.64215000   -2.26933300   -1.32075000
 H                  4.11619700   -0.79776200    0.15911500
 C                  2.79620900   -3.31002800   -2.46531700
 H                  0.83524600   -2.64537100   -1.87905800
 C                  4.16676200   -3.17970600   -2.26211900
 H                  5.70897400   -2.17860800   -1.14075500
 H                  2.41835900   -4.02936800   -3.18492100
 H                  4.86146900   -3.79449900   -2.82576300
 H                  0.36357500    0.73500500    1.85697900
 C                  1.42087700    0.56966500   -0.00002400
 C                  2.43157500    1.47387800   -0.65956700
 H                  3.24255400    0.93869300   -1.15096200
 H                  1.96670100    2.11696600   -1.41572600
 C                  0.64239200    1.37618800    1.01804500
 N                 -0.68690400    1.91035300    0.50481900
 C                 -0.48683700    2.93305700   -0.54926000
 H                 -0.07893800    2.47878100   -1.45018300
 H                 -1.44674100    3.38564900   -0.79779800
 H                  0.18878300    3.71878300   -0.19976800
 C                 -1.39833100    2.58316300    1.61700600
 H                 -1.47658100    1.90270200    2.46721900
 H                 -0.87131800    3.49078200    1.92556100
 H                 -2.40043300    2.86199500    1.28683400
 H                  3.60780600    1.67257800    1.10252200
 C                  1.67113200    2.42504900    1.44558800
 C                  1.63460400    3.21558900    2.51604400
 H                  0.81412800    3.21531000    3.22490500
 H                  2.47249500    3.87715600    2.71845200
 C                  2.90618500    2.31494900    0.55008100
 N                  3.61237700    3.56217700    0.32197100
 C                  2.85578200    4.59172400   -0.36367700
 H                  3.46114500    5.50130000   -0.41806400
 H                  2.56494100    4.32438500   -1.39589500
 H                  1.95341700    4.83169300    0.20350700
 C                  4.90608500    3.34562100   -0.30119300
 H                  4.83752700    2.98187200   -1.34208500
 H                  5.46984700    4.28337100   -0.30990500
 H                  5.47739000    2.61263000    0.27687400

50
TS6Ph'-7Ph
 Re                 1.38412400    0.19512300   -0.71892600
 O                 -0.81993200    0.21950700   -3.00267700
 O                  3.14609700    2.08689700   -2.33749100
 O                  2.65572600   -2.40556800   -1.84564600
 O                  3.38696300    0.32129500    1.64727200
 O                 -2.71052300    0.85827000    2.42624300
 O                 -2.71651500    2.51509500    0.90966300
 C                 -0.06728400    0.17582600   -2.13899100
 C                  2.48634100    1.35011600   -1.73458600
 C                  2.21967700   -1.40216800   -1.47463200
 C                  2.64613100    0.27527900    0.75747700
 C                 -1.31154100   -0.63145300    0.19572800
 C                 -1.15364400    0.74602500    0.62208300
 C                  0.05046500    1.39149800    0.43284800
 C                 -2.26795700    1.35817900    1.41262500
 C                 -3.75604600    3.13776100    1.65934600
 H                 -3.97512400    4.07198500    1.14361100
 H                 -3.43104200    3.33379100    2.68392000
 H                 -4.64277500    2.49925500    1.68763600
 H                 -0.18450100   -0.44656300    2.41669500
 C                 -0.39896200   -1.69096800    0.66108500
 C                 -0.34926100   -2.98739100    0.23152500
 H                 -0.89311000   -3.29083100   -0.65312000
 H                  0.19368300   -3.75691000    0.75989400
 C                  0.29954400   -1.25261500    1.87421200
 N                  1.28960700   -1.82744300    2.51343700
 C                  2.22268600   -2.77958300    1.91787700
 H                  2.09555500   -2.80163500    0.83823100
 H                  2.05832600   -3.78013200    2.32690400
 H                  3.23670200   -2.45362400    2.16117300
 C                  1.64838500   -1.38366600    3.85859000
 H                  0.89845700   -0.68767600    4.23274500
 H                  2.62364500   -0.89114900    3.83276800
 H                  1.69467000   -2.24989300    4.52400800
 C                 -2.63023000   -0.97125400   -0.38345300
 C                 -3.29975500   -2.18287900   -0.13603100
 C                 -3.30440000    0.00259000   -1.14069000
 C                 -4.58324600   -2.39994400   -0.61587000
 H                 -2.81579400   -2.94949200    0.45732600
 C                 -4.58659800   -0.22062400   -1.62861200
 H                 -2.81483200    0.94885100   -1.34230200
 C                 -5.23186300   -1.42507300   -1.37263700
 H                 -5.08260300   -3.33919800   -0.39794400
 H                 -5.07785400    0.54934600   -2.21537700
 H                 -6.22945300   -1.60625800   -1.76052100
 O                  0.18343700    2.57783600    1.06634600
 C                  1.31639300    3.36678800    0.77036400
 H                  1.15221400    4.33257600    1.25052500
 H                  2.23343700    2.91972400    1.16926500
 H                  1.42879800    3.51043000   -0.30926900

50
7Ph
 Re                 1.71728400    0.22938900   -0.24821300
 O                  0.23535400   -0.81037100   -2.81559600
 O                  4.28789000   -1.30930900   -1.14418400
 O                  3.04962000    2.62816700   -1.67462500
 O                  3.00162400    0.79888400    2.54532200
 O                 -0.14688800    2.50253800    0.80508500
 O                 -2.66163200    2.59197800   -0.73155800
 O                 -3.24164100    1.73411000    1.26503700
 C                  0.77398100   -0.40635600   -1.88748800
 C                  3.31405300   -0.80704800   -0.78627100
 C                  2.54799900    1.73512000   -1.13579900
 C                  2.53979700    0.60140900    1.50924800
 C                 -0.03272700    1.28495900    0.31251100
 C                 -1.38441100    0.76748800    0.17972900
 C                 -1.72511900   -0.55298900    0.06579000
 C                 -2.48195300    1.80435200    0.16659000
 C                 -4.40345600    2.56265200    1.25062100
 H                 -4.88320700    2.41579500    2.21706800
 H                 -4.13361900    3.61105100    1.10789200
 H                 -5.07124100    2.25169300    0.44274300
 C                  0.95208400    3.39149600    0.98312800
 H                  1.70696100    2.95638400    1.63770000
 H                  1.38928800    3.64698900    0.01832300
 H                  0.52549500    4.28026100    1.44544400
 C                 -3.16747000   -0.85778500   -0.16248100
 C                 -3.90496700   -1.59085900    0.77291000
 C                 -3.80052400   -0.38029500   -1.31331000
 C                 -5.25869700   -1.82389800    0.56794200
 H                 -3.41142200   -1.96744000    1.66261600
 C                 -5.15376700   -0.63049600   -1.52367800
 H                 -3.23030200    0.18749800   -2.04119900
 C                 -5.88579600   -1.34587700   -0.58161000
 H                 -5.82631400   -2.38301000    1.30492100
 H                 -5.63297400   -0.26310200   -2.42529000
 H                 -6.94243100   -1.53466600   -0.74288800
 H                  0.29181400   -0.98027300    1.84768800
 C                 -0.80804700   -1.69271900    0.22040900
 C                 -1.22659800   -2.90627700   -0.18878400
 H                 -2.17027000   -3.03833100   -0.70281100
 H                 -0.63248400   -3.79094600   -0.00614400
 C                  0.52401600   -1.45659800    0.88830200
 N                  1.18353300   -2.70227800    1.20756900
 C                  1.83674200   -3.40677900    0.12021200
 H                  2.88126700   -3.09032600   -0.01285300
 H                  1.84334600   -4.48380900    0.32556900
 H                  1.31392500   -3.24124400   -0.82329500
 C                  2.05194000   -2.63498100    2.35831100
 H                  1.53393500   -2.17903900    3.20655400
 H                  2.35634200   -3.64603400    2.64761800
 H                  2.97374600   -2.05474700    2.15980300

50
TS7Ph-4Ph
 Re                -1.62810300   -0.30001600   -0.45787600
 O                  0.61414400   -0.10300200   -2.65982200
 O                 -3.44008000    1.09447800   -2.58506700
 O                 -2.26129600   -3.11576500   -1.45906400
 O                 -4.24187300   -0.46899000    1.24517100
 O                 -0.24463700   -0.90015100    2.32637100
 O                  1.49581800   -2.75737500    0.16859900
 O                  3.03495200   -1.75937000    1.47219200
 C                 -0.15036300   -0.16886000   -1.80958800
 C                 -2.78314000    0.56351600   -1.79858600
 C                 -2.04129400   -2.03853600   -1.10770600
 C                 -3.23535900   -0.40100800    0.68921100
 C                 -0.20134700   -0.44250400    1.03838900
 C                  1.24942200   -0.44204400    0.68967100
 C                  1.86619000    0.69505100    0.30933900
 C                  1.91863700   -1.77647500    0.73813600
 C                  3.79939400   -2.96310400    1.44606900
 H                  4.60897900   -2.81372300    2.15884000
 H                  3.18560700   -3.82009900    1.73083200
 H                  4.20324800   -3.12872400    0.44356600
 C                 -1.47392000   -1.26969700    2.89991700
 H                 -2.12467000   -0.39771800    3.04045300
 H                 -1.98766900   -2.01488400    2.28313500
 H                 -1.24114800   -1.69986400    3.87481300
 C                  3.26632500    0.74499600   -0.17457600
 C                  4.18444200    1.64413200    0.37836800
 C                  3.69657100   -0.12551100   -1.18155700
 C                  5.50395000    1.66393400   -0.05873200
 H                  3.86043500    2.32168400    1.16186200
 C                  5.01709000   -0.10493000   -1.61792300
 H                  2.98980500   -0.81863400   -1.62748500
 C                  5.92445600    0.78990300   -1.05841300
 H                  6.20721800    2.36230100    0.38415500
 H                  5.33427600   -0.78594600   -2.40140500
 H                  6.95411100    0.80907300   -1.40164300
 H                  0.04965300    1.35696300    2.19201100
 C                  1.03057800    1.90584400    0.38738200
 C                  1.36357600    3.09532400   -0.13019800
 H                  2.27760700    3.22164900   -0.69898500
 H                  0.74415000    3.97005100    0.02995300
 C                 -0.21559400    1.63900400    1.17313400
 N                 -1.18430100    2.64753300    1.24366500
 C                 -1.82961900    3.11695200    0.03873700
 H                 -2.73228000    2.52132900   -0.18066400
 H                 -2.13181000    4.16171800    0.15933900
 H                 -1.15221500    3.04681300   -0.81261100
 C                 -2.10065900    2.56069500    2.35885600
 H                 -1.55768900    2.33198100    3.27937700
 H                 -2.61000600    3.51951400    2.48849100
 H                 -2.87197700    1.78631700    2.20440600

50
4Ph
 Re                -1.79509100   -0.11554600   -0.32793800
 O                  0.26344600   -0.84573400   -2.59072900
 O                 -3.84527600    0.51517800   -2.56886300
 O                 -2.46780200   -3.11144200   -0.10907900
 O                 -4.12642500    0.42609300    1.68314700
 O                 -0.10814100   -0.52373400    2.48413500
 O                  0.82348000   -2.63265000   -0.06527800
 O                  2.79746900   -2.14311200    0.88568900
 C                 -0.45213300   -0.57273900   -1.73698900
 C                 -3.09170000    0.25923700   -1.73028800
 C                 -2.21827600   -1.99246300   -0.21869900
 C                 -3.22903600    0.23813000    0.98702200
 C                 -0.10876900    0.00006600    1.15767800
 C                  1.25317500   -0.39302500    0.65239300
 C                  2.10556300    0.64530600    0.51476900
 C                  1.57635200   -1.82918300    0.44205800
 C                  3.20298000   -3.49022100    0.65417400
 H                  4.18054200   -3.58814600    1.12376900
 H                  2.48993900   -4.19001300    1.09513000
 H                  3.27492500   -3.68675300   -0.41858900
 C                 -1.32203000   -0.61436800    3.16728700
 H                 -1.81404800    0.36304200    3.29190600
 H                 -2.02156600   -1.29919600    2.66910600
 H                 -1.09526100   -1.00745600    4.16111600
 C                  3.48189300    0.59777700   -0.02032300
 C                  4.56414600    1.08614700    0.71808500
 C                  3.71430100    0.05833200   -1.28961500
 C                  5.85300200    1.03148000    0.19710400
 H                  4.39527700    1.48720300    1.71268300
 C                  5.00302000    0.00360600   -1.80826200
 H                  2.87594100   -0.31845000   -1.86880400
 C                  6.07586400    0.49179800   -1.06690100
 H                  6.68654500    1.40545900    0.78348100
 H                  5.16871100   -0.42012700   -2.79381700
 H                  7.08170200    0.45010700   -1.47283300
 H                 -0.42630500    1.98209900    2.04852300
 C                  1.43298700    1.89683300    0.92067200
 C                  1.97257800    3.11138500    1.04529800
 H                  3.01315300    3.30079200    0.80226900
 H                  1.38169400    3.95290400    1.39482200
 C                 -0.02378000    1.54423200    1.13237200
 N                 -0.93752200    1.96792100   -0.01983400
 C                 -1.89037300    3.00606100    0.41558100
 H                 -1.36547800    3.94558200    0.63230500
 H                 -2.62286300    3.17974900   -0.37594100
 H                 -2.41775800    2.68174900    1.31295000
 C                 -0.24333600    2.48097000   -1.22123100
 H                  0.55271500    1.80107800   -1.52183400
 H                 -0.97516600    2.55227900   -2.02872000
 H                  0.19922900    3.46562000   -1.03861200

50
TS1e-6OMe
 Re                -0.13459100   -1.42453300   -0.06350800
 O                 -0.69128800   -1.46891800   -3.14825300
 O                 -2.52563500   -3.35815300    0.35972500
 O                  2.06763400   -3.60210500   -0.26448500
 O                  0.16642300   -1.35446200    3.05887800
 O                  1.96441500    0.72674700   -1.33684700
 O                  0.98824600    3.41911000   -0.73018600
 O                 -1.17777000    3.43129400   -0.15485100
 C                 -0.47893300   -1.45661300   -2.01962300
 C                 -1.61980800   -2.65903700    0.20921000
 C                  1.21533800   -2.82105900   -0.18649700
 C                  0.08954100   -1.33550000    1.91292000
 C                  1.01903400    0.41875600   -0.44550500
 C                 -0.11796200    1.33907700   -0.32681100
 C                 -1.16544700    0.50063600   -0.06298100
 C                 -0.02354400    2.80878900   -0.44307200
 C                 -1.14393900    4.85224800   -0.22283500
 H                 -2.15669200    5.18043800    0.00805600
 H                 -0.43526200    5.25700200    0.50428500
 H                 -0.85058100    5.18770000   -1.22068700
 C                  2.78026400   -0.33767200   -1.79523000
 H                  3.61690400    0.11999300   -2.32545800
 H                  3.14925000   -0.94623100   -0.96397300
 H                  2.21914100   -0.98161100   -2.47811800
 C                 -2.59517200    0.80749600    0.05932200
 C                 -3.31635200    0.27235800    1.13412000
 C                 -3.28490400    1.55236700   -0.90627400
 C                 -4.67808100    0.51518600    1.26881700
 H                 -2.79522400   -0.33503200    1.86828500
 C                 -4.65345600    1.76227300   -0.79116200
 H                 -2.74099600    1.95713400   -1.75283600
 C                 -5.35299900    1.25541700    0.30193600
 H                 -5.21584400    0.10680600    2.11867200
 H                 -5.17639500    2.32826000   -1.55617300
 H                 -6.42083900    1.42728900    0.39429400
 H                  3.51934200   -0.44330900    1.48995500
 C                  2.01106400    1.03740800    1.43151300
 C                  1.24268800    1.62724500    2.32295500
 H                  0.18028900    1.77779100    2.14098900
 H                  1.63363700    1.97714300    3.27621900
 C                  3.28089800    0.58364500    1.21350500
 N                  4.20918900    1.20736800    0.48293100
 C                  4.03906300    2.59544000    0.07794000
 H                  2.97900900    2.81292500   -0.07121600
 H                  4.45982800    3.27353400    0.82915300
 H                  4.55943700    2.75066000   -0.87002200
 C                  5.47657100    0.57517800    0.17523100
 H                  5.46926000   -0.46341800    0.51047300
 H                  5.65382900    0.59276100   -0.90538500
 H                  6.30250300    1.09865700    0.66935900

50
6OMe
 Re                -0.12548800   -1.40686400   -0.05201700
 O                 -0.74059900   -1.17112900   -3.12225300
 O                 -2.39221800   -3.51073500    0.14524500
 O                  2.29985400   -3.32223700   -0.26785200
 O                 -0.01154800   -1.37318000    3.06888000
 O                  1.89933200    0.85455800   -1.33943000
 O                  0.95201800    3.45526400   -0.17374600
 O                 -1.28619400    3.41152300   -0.17579700
 C                 -0.47282600   -1.26939500   -2.00951900
 C                 -1.54108500   -2.73210400    0.06969000
 C                  1.34335600   -2.66562800   -0.19363000
 C                 -0.02646900   -1.38442400    1.91672700
 C                  1.10779300    0.51841800   -0.18138700
 C                 -0.15807700    1.33741200   -0.15241800
 C                 -1.20051000    0.48698500   -0.00669200
 C                 -0.08573800    2.81163000   -0.17566300
 C                 -1.27194800    4.83258800   -0.16486500
 H                 -2.31876000    5.13506000   -0.17013600
 H                 -0.77165900    5.21177100    0.73013300
 H                 -0.75697800    5.22506300   -1.04549600
 C                  2.57219800   -0.18072100   -1.99650400
 H                  3.20577800    0.28812300   -2.75592200
 H                  3.21512800   -0.78160700   -1.33048700
 H                  1.89478100   -0.88381000   -2.49198500
 C                 -2.64150800    0.76094800    0.08669200
 C                 -3.37248100    0.24407200    1.16301000
 C                 -3.32918700    1.45515600   -0.91638900
 C                 -4.74305100    0.45480100    1.26046500
 H                 -2.85279000   -0.32876900    1.92585600
 C                 -4.70472200    1.63771500   -0.83496900
 H                 -2.77445900    1.84841800   -1.76140100
 C                 -5.41613800    1.14855400    0.25815600
 H                 -5.28888200    0.05889600    2.11147600
 H                 -5.22351800    2.16825700   -1.62813100
 H                 -6.48943700    1.29819100    0.32391800
 H                  3.64314400   -0.65836200    1.08979200
 C                  1.96032700    0.78862600    1.04786100
 C                  1.58335700    1.29819400    2.22466200
 H                  0.55455200    1.60384700    2.37997800
 H                  2.26581200    1.38455500    3.06383000
 C                  3.35278900    0.37302900    0.88711700
 N                  4.27299400    1.15268800    0.43442600
 C                  4.01455200    2.54696600    0.04305300
 H                  2.94323100    2.76182500    0.04842600
 H                  4.55418600    3.20041300    0.73310900
 H                  4.40546600    2.68243900   -0.96705200
 C                  5.63264800    0.67115400    0.19636100
 H                  5.75681600   -0.32890100    0.61090100
 H                  5.81131800    0.64767800   -0.88135600
 H                  6.34205700    1.35654300    0.66389600

50
TS6OMe-6OMe'
Re                -0.57122600   -1.04214600    0.23706800
 O                  0.03965700   -0.97247600    3.34604800
 O                  0.43493600   -3.97725400    0.23662800
 O                 -3.58116100   -1.70656200    0.54759300
 O                 -0.76157500   -1.22479100   -2.85689700
 O                 -0.94136300    1.49823400    1.89717800
 O                  1.11121900    3.70013700    0.16653800
 O                  2.62337900    2.44944500   -0.91455800
 C                 -0.21238900   -0.96304500    2.23131500
 C                  0.04955300   -2.88865400    0.23323200
 C                 -2.43843700   -1.49130000    0.46136500
 C                 -0.69406400   -1.14122700   -1.70098400
 C                 -0.63928700    1.24726000    0.50819500
 C                  0.82330600    1.31938300    0.10568800
 C                  1.28785900    0.05233100   -0.00851300
 C                  1.51004400    2.60051200   -0.17510100
 C                  3.34304800    3.64367500   -1.19000900
 H                  4.23620200    3.33149000   -1.73031600
 H                  2.74548000    4.32534800   -1.80130100
 H                  3.61667900    4.15705600   -0.26461400
 C                 -0.11779900    2.38498400    2.62388700
 H                 -0.15361200    3.41201100    2.24778500
 H                 -0.48427700    2.35431100    3.65292600
 H                  0.93090900    2.05991100    2.61564600
 C                  2.66513800   -0.40286200   -0.23371100
 C                  2.93813900   -1.39619400   -1.18104500
 C                  3.72569400    0.08975900    0.53935100
 C                  4.23609500   -1.85206700   -1.38249300
 H                  2.12135800   -1.80786500   -1.76624400
 C                  5.01814000   -0.38587200    0.35877300
 H                  3.52220100    0.84476400    1.29265800
 C                  5.28081000   -1.35221500   -0.61018900
 H                  4.42885600   -2.61227400   -2.13333100
 H                  5.82455800   -0.00055100    0.97571700
 H                  6.29128100   -1.72256800   -0.75314100
 H                 -1.73628600    0.97195100   -2.18266400
 C                 -1.57720800    2.12412400   -0.31099800
 C                 -1.86604800    3.42073300   -0.17754000
 H                 -1.32195100    4.04134000    0.52114900
 H                 -2.62824300    3.89900300   -0.78860600
 C                 -2.28130100    1.32166000   -1.31041400
 N                 -3.52471200    0.96933800   -1.24285800
 C                 -4.38632900    1.30284000   -0.10391600
 H                 -3.77558900    1.67932600    0.71430200
 H                 -5.11422000    2.05723400   -0.41152000
 H                 -4.89816900    0.39201800    0.20725800
 C                 -4.11563400    0.08044600   -2.24435800
 H                 -3.39933500   -0.10275000   -3.04466800
 H                 -4.36785200   -0.86471700   -1.75850500
 H                 -5.01976400    0.54108000   -2.64804800\

50
6OMe'
 Re                -0.62189000   -1.19214400    0.25531500
 O                  0.32921500   -1.76635900    3.22099300
 O                  0.31403500   -4.05451900   -0.48204200
 O                 -3.62829800   -1.75728200    0.75828900
 O                 -1.08521500   -0.73492000   -2.77899200
 O                 -0.87991200    1.00718400    2.39679700
 O                  0.62388800    3.56371800    0.13204800
 O                  2.59512100    2.59144100    0.55662700
 C                 -0.04301100   -1.53563900    2.16520300
 C                 -0.04461200   -2.98831600   -0.21496900
 C                 -2.48981700   -1.62304500    0.58652500
 C                 -0.93869000   -0.87768000   -1.63333900
 C                 -0.74867100    0.96459200    0.97706700
 C                  0.67232300    1.20461700    0.48526100
 C                  1.17435300    0.01285600    0.07895400
 C                  1.26888300    2.55217700    0.38222200
 C                  3.21439900    3.85805300    0.35446000
 H                  4.28023800    3.68903000    0.50200700
 H                  3.02462700    4.22721100   -0.65630500
 H                  2.83915000    4.59121200    1.07249900
 C                 -0.41725200    2.19436700    3.00621100
 H                 -0.82839100    3.09175600    2.52540500
 H                 -0.74129800    2.16183400    4.04895700
 H                  0.67920700    2.25712600    2.98376600
 C                  2.51803400   -0.31888300   -0.41872500
 C                  2.66328500   -0.95188000   -1.66033200
 C                  3.66672000   -0.09310500    0.35120900
 C                  3.91915300   -1.30302300   -2.14070200
 H                  1.77733900   -1.17138000   -2.24848800
 C                  4.91972700   -0.47361300   -0.11626400
 H                  3.56482800    0.37905900    1.32138400
 C                  5.05392300   -1.06840500   -1.36809300
 H                  4.01045200   -1.77960200   -3.11202000
 H                  5.79731300   -0.30065600    0.49969900
 H                  6.03394100   -1.35894400   -1.73395400
 H                 -0.78073500    2.74755700   -1.22789400
 C                 -1.86658000    1.72868000    0.35618300
 C                 -3.00796900    2.08952700    0.97051700
 H                 -3.13280000    1.88513900    2.02723400
 H                 -3.80188200    2.61745400    0.45259300
 C                 -1.66740500    2.14834600   -1.02278500
 N                 -2.44010900    1.86127200   -2.02042400
 C                 -3.61647100    0.99102800   -1.93299900
 H                 -3.63392200    0.48165800   -0.97178500
 H                 -4.52065000    1.59296300   -2.04926500
 H                 -3.55273700    0.26191600   -2.74247800
 C                 -2.11721700    2.31508100   -3.37353300
 H                 -1.29748800    3.03127700   -3.33870600
 H                 -1.82561500    1.44398500   -3.96515500
 H                 -2.99837100    2.78479200   -3.81530800

65
TS6OMe’-8OMe
 Re                -1.64134200   -1.08388400   -0.28973600
 O                 -2.55206100   -0.33984000   -3.22424700
 O                 -4.65290300   -1.31496800    0.40836000
 O                 -1.01979600   -4.06062800   -0.90347000
 O                 -1.16587300   -1.41079300    2.76032400
 O                  0.44525700   -0.41983900   -2.40422500
 O                  2.32520600    1.89902100   -0.28924500
 O                  0.59040000    3.29969300   -0.11755400
 C                 -2.18087000   -0.62558800   -2.17994200
 C                 -3.52599500   -1.23739700    0.15662600
 C                 -1.32854800   -2.96582000   -0.68497900
 C                 -1.27581200   -1.30905500    1.60824500
 C                  0.41738100   -0.39038000   -0.96763100
 C                  0.11790900    1.00114900   -0.42058200
 C                 -1.18524900    1.00849000   -0.03338300
 C                  1.10855300    2.07560600   -0.29045800
 C                  1.51534000    4.34610400    0.13629800
 H                  0.91679300    5.25192700    0.22530600
 H                  2.06283200    4.16659100    1.06627200
 H                  2.23429000    4.44441800   -0.68163300
 C                  1.40503900    0.41187000   -3.00735100
 H                  2.40244000    0.27225500   -2.56656500
 H                  1.43892100    0.14730200   -4.06741700
 H                  1.13878100    1.47462600   -2.92193000
 C                 -2.02036500    2.11191500    0.46302300
 C                 -2.64765800    2.00230100    1.71027800
 C                 -2.28766700    3.24237400   -0.31984000
 C                 -3.47954700    3.01134500    2.18122700
 H                 -2.48196700    1.11238400    2.30951900
 C                 -3.14618100    4.23527100    0.13747900
 H                 -1.81835700    3.33108800   -1.29374500
 C                 -3.73776600    4.13046100    1.39430000
 H                 -3.94598800    2.91120300    3.15665600
 H                 -3.35279100    5.09735600   -0.49009300
 H                 -4.40601900    4.90813200    1.75111600
 H                  2.17683600    0.21279900    1.10711200
 C                  1.58199200   -1.19248500   -0.45672200
 C                  2.13227300   -2.19909100   -1.15130700
 H                  1.75374000   -2.44093000   -2.13717600
 H                  2.95696200   -2.77878600   -0.74975600
 C                  2.05867600   -0.84383100    0.90513600
 N                  1.82658400   -1.60215600    1.96334400
 C                  1.45858300   -3.01258800    1.89766900
 H                  1.02372700   -3.23935100    0.92616600
 H                  2.33913600   -3.64309400    2.05516400
 H                  0.72376000   -3.21268100    2.67916100
 C                  1.96779300   -1.04469500    3.30410900
 H                  2.48933800   -0.08880200    3.24964300
 H                  0.97639100   -0.90493700    3.74333800
 H                  2.54567100   -1.72480800    3.93512700
 H                  4.40365500   -0.65213800   -1.40235100
 C                  4.33263400   -0.91812200    0.68072500
 C                  4.84102400   -1.72349500    1.59184600
 H                  5.89410800   -2.00151900    1.61222900
 H                  4.21609300   -2.16187200    2.36795000
 C                  4.64995200   -0.20228200   -0.44260200
 N                  5.08863900    1.05394100   -0.50799700
 C                  5.30423500    1.83144000    0.69829100
 H                  5.55421500    1.16560800    1.52391000
 H                  6.12893800    2.53070200    0.53875600
 H                  4.39031000    2.38797900    0.93456000
 C                  4.97766100    1.81317600   -1.74301000
 H                  4.10653500    2.47310000   -1.69352300
 H                  5.88788200    2.40016700   -1.89509500
 H                  4.85572200    1.12891600   -2.58415800

65
8OMe
 Re                -1.57199400   -1.09491300   -0.26171300
 O                 -2.58312700   -0.44574400   -3.17582800
 O                 -4.56609100   -1.36447900    0.47924500
 O                 -0.89947400   -4.06356000   -0.86934800
 O                 -1.17967500   -1.43743900    2.80734200
 O                  0.41377700   -0.43058900   -2.43284900
 O                  2.32387900    2.01190300   -0.62882400
 O                  0.60043400    3.27917500    0.02323800
 C                 -2.16497800   -0.69225500   -2.13699600
 C                 -3.44179000   -1.27202000    0.21389100
 C                 -1.22328700   -2.97518500   -0.64322500
 C                 -1.21168700   -1.32081100    1.65669100
 C                  0.47034800   -0.38117800   -0.98991000
 C                  0.16048600    1.00775400   -0.45007700
 C                 -1.13809200    0.99634800   -0.03500200
 C                  1.11859000    2.10906700   -0.38430900
 C                  1.49208500    4.37234900    0.13469600
 H                  0.87234500    5.23234600    0.38694000
 H                  2.22765700    4.20555800    0.92925200
 H                  2.02106900    4.54973100   -0.80593400
 C                  1.30414900    0.40948500   -3.11786800
 H                  2.34776000    0.25867800   -2.80173200
 H                  1.21578200    0.16614400   -4.18023000
 H                  1.06054100    1.47180100   -2.98110900
 C                 -1.98888300    2.10067700    0.42927100
 C                 -2.61793400    2.02128100    1.67726300
 C                 -2.27097100    3.20081700   -0.39110300
 C                 -3.46689200    3.03283700    2.11182200
 H                 -2.43961800    1.15355200    2.30476100
 C                 -3.14632500    4.19448800    0.02980100
 H                 -1.79985200    3.26320600   -1.36689100
 C                 -3.74048700    4.12128200    1.28801400
 H                 -3.93568200    2.95696300    3.08834600
 H                 -3.36598700    5.03085800   -0.62764500
 H                 -4.42313700    4.89874800    1.61707100
 H                  2.08520800    0.21982800    1.03636800
 C                  1.66791500   -1.14637600   -0.53441300
 C                  2.21149800   -2.12229000   -1.28521200
 H                  1.78315400   -2.37511800   -2.24723900
 H                  3.03748600   -2.72763200   -0.91999300
 C                  2.28183700   -0.83876700    0.83436600
 N                  1.70582700   -1.56672500    1.92704200
 C                  1.59141900   -3.00783400    1.87465500
 H                  1.30651700   -3.32018600    0.86915200
 H                  2.50871400   -3.55130600    2.15849600
 H                  0.79619100   -3.31774200    2.55965600
 C                  1.85185200   -0.98912100    3.24246500
 H                  1.70529000    0.09451700    3.18161000
 H                  1.07138600   -1.38642300    3.89736100
 H                  2.82743500   -1.17449300    3.72504700
 H                  4.31220400   -0.59238100   -1.40011400
 C                  3.82736900   -0.92605500    0.72374700
 C                  4.64146400   -1.62803700    1.51020100
 H                  5.71765000   -1.63827900    1.36369700
 H                  4.24435400   -2.23186800    2.31601900
 C                  4.37342000   -0.15911900   -0.40536600
 N                  4.84465200    1.03524100   -0.32222900
 C                  4.86031000    1.80964200    0.91958900
 H                  4.62135100    1.16249200    1.76008700
 H                  5.85174800    2.24709800    1.05093100
 H                  4.10159400    2.58720600    0.81416100
 C                  5.17373100    1.79996800   -1.52584400
 H                  4.38064900    2.53906700   -1.65897100
 H                  6.14221300    2.28501300   -1.39251200
 H                  5.20347300    1.13565300   -2.38846800

65
TS8OMe-9OMe
 Re                -1.30642600   -1.25793300   -0.31106400
 O                 -2.16492900   -0.81875500   -3.31221500
 O                 -4.24455600   -2.06772600    0.11003800
 O                 -0.14840300   -4.09895800   -0.80165500
 O                 -1.25328800   -1.47422900    2.79447400
 O                  0.63182500   -0.16867700   -2.35128000
 O                  1.80261200    2.67562200   -0.72336500
 O                  0.10722400    3.30218900    0.59838600
 C                 -1.78398200   -0.97174700   -2.24275800
 C                 -3.13444000   -1.77177400   -0.03921200
 C                 -0.63582200   -3.06490700   -0.62284600
 C                 -1.14184900   -1.38857800    1.64839100
 C                  0.66087500   -0.08732700   -0.92519700
 C                  0.00076000    1.14894600   -0.35459700
 C                 -1.29566900    0.87567000   -0.05489700
 C                  0.71830200    2.42167100   -0.20980900
 C                  0.72354900    4.57484100    0.71909700
 H                  0.04212900    5.17676200    1.31909900
 H                  1.69303700    4.49570200    1.22061500
 H                  0.87379800    5.03369600   -0.26153100
 C                  1.35555500    0.82036000   -3.04798300
 H                  2.39725300    0.88057200   -2.70677100
 H                  1.33402500    0.53132700   -4.10215100
 H                  0.90487400    1.81261100   -2.93737100
 C                 -2.36141800    1.81533700    0.31605000
 C                 -3.17134300    1.55907400    1.42811500
 C                 -2.64502800    2.94053500   -0.47008700
 C                 -4.20109700    2.42634800    1.77422200
 H                 -2.98594600    0.67152800    2.02450200
 C                 -3.69369900    3.79076500   -0.14177700
 H                 -2.04148900    3.13269300   -1.35228600
 C                 -4.46969500    3.54399100    0.98893700
 H                 -4.80751200    2.21704500    2.65022100
 H                 -3.90717600    4.65003400   -0.77092200
 H                 -5.28585500    4.21152300    1.24772900
 H                  2.13775500    0.60928300    1.24893800
 C                  1.84555800   -0.70754900   -0.38560200
 C                  2.67592600   -1.48331400   -1.16397400
 H                  2.44266800   -1.62878100   -2.21190700
 H                  3.31221600   -2.23043400   -0.70036300
 C                  2.33382500   -0.45377200    1.05270900
 N                  1.64603700   -1.18769100    2.08055800
 C                  1.73483600   -2.63357900    2.04629600
 H                  1.60188600   -2.98766900    1.02199100
 H                  2.68237100   -3.04345300    2.43110000
 H                  0.92260400   -3.05034600    2.64904700
 C                  1.64633300   -0.59908700    3.40262000
 H                  1.42563000    0.46999600    3.32328600
 H                  0.84823200   -1.05625900    3.99407000
 H                  2.59084300   -0.71391000    3.96092700
 H                  4.99212600   -0.82298500   -0.92884400
 C                  3.86762600   -0.61314300    1.00142100
 C                  4.65465900   -1.16022100    1.92519800
 H                  5.72692900   -1.24688400    1.77455400
 H                  4.25745700   -1.54302000    2.85688700
 C                  4.45152400   -0.14314700   -0.28246800
 N                  4.66115400    1.13823400   -0.50382700
 C                  4.41550200    2.18840300    0.48114900
 H                  4.24854100    1.73937700    1.45909300
 H                  5.31487400    2.80982800    0.53041000
 H                  3.55298500    2.78751500    0.18383600
 C                  5.12106600    1.60629600   -1.80244700
 H                  4.35861100    2.26903500   -2.22142800
 H                  6.06056700    2.15600900   -1.69337400
 H                  5.26313100    0.76011100   -2.47507600

65
9OMe
 Re                -0.55499400   -1.38839600   -0.43845500
 O                 -0.68816300   -0.98064000   -3.52315300
 O                 -3.18372900   -2.95668100   -0.67393700
 O                  1.28383100   -3.86226700   -0.80902100
 O                 -1.12249600   -2.16409300    2.56746300
 O                  1.21621000    1.14713900   -2.03823600
 O                  0.55698200    3.64932500   -0.33740900
 O                 -1.51301700    3.47230900    0.51712000
 C                 -0.61116900   -1.10879200   -2.38190000
 C                 -2.19037700   -2.37531000   -0.58665300
 C                  0.57196000   -2.96247300   -0.67750700
 C                 -0.72590000   -1.76860200    1.56169400
 C                  0.77236500    0.88674800   -0.81371300
 C                 -0.47811600    1.52061900   -0.31493900
 C                 -1.43909000    0.58518500   -0.10769200
 C                 -0.42211200    2.97386100   -0.07005100
 C                 -1.47940700    4.86999400    0.79524200
 H                 -2.44407600    5.09934900    1.24515300
 H                 -0.66724400    5.10820900    1.48610000
 H                 -1.33796900    5.44269200   -0.12430900
 C                  0.47920600    1.99346400   -2.92041300
 H                  0.66504800    3.03656900   -2.66103500
 H                  0.85190200    1.76943100   -3.91870700
 H                 -0.59030400    1.77609800   -2.86876800
 C                 -2.84621600    0.88802400    0.21404000
 C                 -3.47375100    0.31583000    1.32559400
 C                 -3.60657800    1.69721600   -0.63987200
 C                 -4.81241300    0.57600100    1.59652300
 H                 -2.90893000   -0.33045200    1.98809900
 C                 -4.95157300    1.93297300   -0.38504900
 H                 -3.13342300    2.13616300   -1.51307600
 C                 -5.55878600    1.37959100    0.73972700
 H                 -5.27696300    0.13458300    2.47269000
 H                 -5.52774700    2.55392900   -1.06420200
 H                 -6.60906600    1.56561000    0.94051100
 H                  0.93894000    1.06424000    1.71819100
 C                  1.47131900   -0.06261400   -0.05377900
 C                  2.82778800   -0.53430200   -0.57546100
 H                  2.97653900   -0.24995500   -1.61814700
 H                  2.92392400   -1.62046700   -0.53442900
 C                  1.62856600    0.26427600    1.44172100
 N                  1.34369900   -0.83065800    2.37155400
 C                  2.27273900   -1.94962900    2.35396500
 H                  2.35223000   -2.36661800    1.34951700
 H                  3.27910700   -1.67470900    2.70777300
 H                  1.88445500   -2.73597900    3.00774600
 C                  1.11610600   -0.36900500    3.72943100
 H                  0.38088900    0.44079500    3.72696100
 H                  0.70738300   -1.19457300    4.32032500
 H                  2.03517100   -0.00953500    4.21918400
 H                  4.52088000   -0.64419300    0.79036500
 C                  3.06450300    0.76160500    1.48842400
 C                  3.53329700    1.65555300    2.35366000
 H                  4.56614900    1.98523800    2.29347200
 H                  2.89725500    2.10520200    3.11049100
 C                  3.88240700    0.14034300    0.36401900
 N                  4.79141800    1.10385000   -0.24070000
 C                  4.13587400    2.20417600   -0.93148300
 H                  3.36399000    2.64612400   -0.29760800
 H                  4.87855400    2.97617900   -1.15571000
 H                  3.66112200    1.90236300   -1.88021200
 C                  5.78776100    0.47371300   -1.08427600
 H                  5.36577300    0.01144100   -1.99622800
 H                  6.52067900    1.22158100   -1.40260400
 H                  6.31707800   -0.30337000   -0.52353400

65
5OMe
 Re                 1.14486600   -1.39784800    0.27173200
 O                 -0.45942500   -1.55005700    2.97135000
 O                  3.64661000   -1.13872700    2.02155200
 O                  1.47855500   -4.48695500    0.26019100
 O                  2.97136900   -1.21297800   -2.27505400
 O                 -1.90708600    1.35892900    2.31602900
 O                 -1.15277100    3.56156300   -0.07649500
 O                  0.84682600    3.67573300    0.94563300
 C                  0.07093500   -1.46663000    1.95765500
 C                  2.70891400   -1.22959800    1.35155900
 C                  1.33885400   -3.33975800    0.26392900
 C                  2.28303700   -1.26279300   -1.36059500
 C                 -1.36624000    0.92836200    1.14759000
 C                 -0.11604700    1.52961500    0.64910900
 C                  0.93107600    0.80372200    0.18583000
 C                 -0.21277500    3.01461200    0.45883300
 C                  0.91707000    5.05612000    0.59951800
 H                  1.79869400    5.44454900    1.10735600
 H                  1.02869000    5.16441000   -0.48272300
 H                  0.01788800    5.58608800    0.92162100
 C                 -1.06053900    2.00565000    3.25229200
 H                 -0.89203200    3.05527300    2.99076500
 H                 -1.57933600    1.95644200    4.21023200
 H                 -0.09324200    1.50065400    3.33508600
 C                  2.00727400    1.55891400   -0.52447600
 C                  1.74775600    2.11898300   -1.78153800
 C                  3.29132400    1.70098800    0.01258500
 C                  2.74180700    2.79942200   -2.48052800
 H                  0.75414100    2.02283600   -2.21187000
 C                  4.27961800    2.38949500   -0.67993300
 H                  3.50980100    1.28618000    0.99054200
 C                  4.01234500    2.93922400   -1.93203100
 H                  2.51954100    3.22331200   -3.45529000
 H                  5.26516900    2.49879500   -0.23743100
 H                  4.78861300    3.46945600   -2.47454100
 H                 -1.08133900    0.39442500   -1.43623000
 C                 -2.05427300    0.01140000    0.44486400
 C                 -3.42817800   -0.49102200    0.79775400
 H                 -3.93401900    0.18421500    1.49176300
 H                 -3.39883500   -1.46972600    1.29132800
 C                 -1.68841100   -0.37540600   -0.95712700
 N                 -0.82847100   -1.62970800   -1.02971100
 C                 -1.59527500   -2.80786500   -0.56012700
 H                 -1.81076900   -2.71583700    0.50312800
 H                 -2.53581900   -2.90386100   -1.11558500
 H                 -1.00688900   -3.71187900   -0.71790000
 C                 -0.47414800   -1.88144300   -2.44503300
 H                  0.02042000   -1.00068100   -2.86027200
 H                  0.20591400   -2.73322700   -2.50065900
 H                 -1.36820500   -2.10209300   -3.03728500
 H                 -4.66203800   -1.55348700   -0.66692300
 C                 -3.05312400   -0.47555300   -1.62176000
 C                 -3.29916400   -0.31375200   -2.91935800
 H                 -4.32343800   -0.28690500   -3.27876100
 H                 -2.50668300   -0.15394500   -3.64426500
 C                 -4.16162800   -0.58148000   -0.57249000
 N                 -5.19136100    0.42723600   -0.80886200
 C                 -4.72574600    1.79497700   -0.61885400
 H                 -3.80711300    1.96840300   -1.18286300
 H                 -5.48960700    2.48654200   -0.98678500
 H                 -4.52102600    2.04644900    0.43587500
 C                 -6.39759900    0.17537800   -0.04408400
 H                 -6.26033800    0.28100700    1.04818200
 H                 -7.17287300    0.88514300   -0.34857300
 H                 -6.76517700   -0.83608300   -0.24494400

50
TS6OMe'-7OMe
 Re                 1.01829400   -0.59266000   -0.68976100
 O                  0.86080500    1.26086800   -3.22549800
 O                  0.98225500   -3.05862100   -2.50777800
 O                  4.10337300   -0.24370300   -0.55377500
 O                  0.95285200   -2.52963700    1.75277500
 O                  0.38529100    3.07281200   -0.76274700
 O                 -2.34341600    3.03427200    0.90191700
 O                 -3.39110600    1.57330000   -0.44937000
 C                  0.90841300    0.60274200   -2.28388200
 C                  1.00745600   -2.13231100   -1.81475700
 C                  2.96525300   -0.42587900   -0.65079100
 C                  0.97821100   -1.80207500    0.85518300
 C                  0.20413000    1.93997000   -0.06079800
 C                 -1.09093900    1.23994900   -0.06411200
 C                 -1.01339000   -0.11565600   -0.23845700
 C                 -2.31498300    2.04450400    0.19765100
 C                 -4.62608600    2.20081900   -0.12102800
 H                 -5.37395600    1.73593800   -0.76174900
 H                 -4.87129500    2.03075500    0.93098600
 H                 -4.57579800    3.27697700   -0.30179000
 C                 -0.58693400    3.51339600   -1.70058200
 H                 -1.31166300    4.15775500   -1.19625500
 H                 -0.04711900    4.07686700   -2.46131800
 H                 -1.10582100    2.67234000   -2.16842100
 C                 -2.12338700   -1.03149200    0.08476800
 C                 -2.85335600   -0.88558100    1.27392100
 C                 -2.42095000   -2.11973100   -0.74339500
 C                 -3.85400700   -1.78727800    1.61605800
 H                 -2.62722500   -0.05739200    1.94217800
 C                 -3.43760400   -3.00887200   -0.41459400
 H                 -1.84971700   -2.25723400   -1.65624100
 C                 -4.15547900   -2.84993000    0.76841600
 H                 -4.39767200   -1.66103900    2.54761500
 H                 -3.66237200   -3.83677500   -1.07997000
 H                 -4.93662100   -3.55563600    1.03278500
 H                 -0.16073600    0.51667100    2.05565200
 C                  1.18044100    1.87893900    1.04246000
 C                  2.14877500    2.80690000    1.23548400
 H                  2.26691500    3.61667000    0.53054900
 H                  2.78969200    2.79682200    2.10578400
 C                  0.88416200    0.79231400    1.96565100
 N                  1.66369200    0.32849500    2.92236000
 C                  3.12031100    0.35576600    2.86733400
 H                  3.45203300    0.74548100    1.90808500
 H                  3.52469200    0.97103100    3.67629400
 H                  3.48311400   -0.66957400    2.98440800
 C                  1.09935800   -0.44432400    4.02365100
 H                  0.02537100   -0.56421100    3.88228200
 H                  1.56155900   -1.43281100    4.06475100
 H                  1.28193400    0.08004400    4.96664000

50
7OMe
 Re                 1.11701200   -0.63729000   -0.41466200
 O                  1.45677100    1.53589200   -2.64074800
 O                  0.46380400   -2.86864300   -2.45067200
 O                  4.09043000   -1.52032200   -0.81154800
 O                  0.78170200   -2.57755700    2.03270700
 O                 -0.91194100    3.61899100   -0.23862500
 O                 -3.32108300    2.16504800    1.04918700
 O                 -3.56312100    0.92750400   -0.81089500
 C                  1.32941800    0.73020400   -1.83008900
 C                  0.70548800   -2.03606700   -1.68462500
 C                  3.01342700   -1.15137000   -0.62188700
 C                  0.90958200   -1.87425000    1.13495100
 C                 -0.50429200    2.39878300    0.03667900
 C                 -1.36497000    1.27883600   -0.03848900
 C                 -0.89068600   -0.04145400   -0.08096000
 C                 -2.83798900    1.52132100    0.14408500
 C                 -4.96630400    0.85483900   -0.55950700
 H                 -5.39548400    0.35593300   -1.42660900
 H                 -5.14753800    0.26905800    0.34553300
 H                 -5.39376400    1.85224800   -0.43520800
 C                 -2.05627500    3.90906800   -1.04298100
 H                 -1.80388500    4.82331400   -1.57922900
 H                 -2.25106500    3.10044000   -1.75180100
 H                 -2.92367400    4.07160100   -0.40268800
 C                 -1.90890700   -1.06598300    0.27948400
 C                 -2.46212800   -1.03410700    1.56723600
 C                 -2.31231700   -2.07300300   -0.60338400
 C                 -3.38624700   -1.99636300    1.96387100
 H                 -2.15596400   -0.25899700    2.26352000
 C                 -3.26006800   -3.01085700   -0.21420200
 H                 -1.90182100   -2.10375300   -1.60553200
 C                 -3.79577300   -2.98214200    1.07202500
 H                 -3.79089300   -1.96737500    2.97064400
 H                 -3.57593000   -3.77372700   -0.91871500
 H                 -4.52396400   -3.72658200    1.37717700
 H                  0.60816200    0.81342700    1.93805100
 C                  0.86897600    2.36526400    0.54934800
 C                  1.58992700    3.50178600    0.48621400
 H                  1.21975600    4.37560800   -0.03328100
 H                  2.55005100    3.57106500    0.97822100
 C                  1.35008000    1.08732000    1.18092300
 N                  2.59495000    1.27774400    1.88035600
 C                  3.79866400    1.36833700    1.07441700
 H                  3.59281600    1.84785900    0.11595800
 H                  4.55519200    1.95886400    1.60397500
 H                  4.23131400    0.37956400    0.86751200
 C                  2.78884300    0.36032000    2.97944200
 H                  1.92473000    0.37548700    3.64944800
 H                  2.94672100   -0.67941000    2.63540700
 H                  3.67150400    0.65770700    3.55418600

50
TS7OMe-4OMe
 Re                -1.18202500   -0.33127100    0.56191800
 O                  2.37789300    3.04068800   -0.23348200
 O                  3.03076600    1.35850700    2.16906400
 O                  2.63325800   -0.79478300    1.67693100
 O                 -4.26294000    0.19452200    0.85782500
 O                 -1.16178200   -2.21321300    2.98636900
 O                 -0.71196800    2.23892500    2.30983600
 O                 -2.00670300   -2.62053200   -1.40906000
 N                 -1.75932000    1.64104400   -2.07218500
 C                  0.74137400   -0.32595400   -0.09242300
 C                 -0.54576200    1.12945900   -1.58756400
 H                 -0.19659700    0.35760700   -2.27226600
 C                  0.50913900    2.18809900   -1.37780900
 C                  1.57281100    1.97518900   -0.37263900
 C                  1.66302600    0.78576900    0.27244000
 C                  2.52992200    0.52469400    1.44411500
 C                  0.52126700    3.29747000   -2.12901000
 H                  1.29335700    4.04521100   -1.99877200
 H                 -0.24588200    3.46345200   -2.87663400
 C                 -2.46648000    2.63070000   -1.28574100
 H                 -3.07087700    2.15673800   -0.49915000
 H                 -3.13280400    3.20416000   -1.93612000
 H                 -1.76385200    3.31795100   -0.81549800
 C                 -2.64520500    0.69730700   -2.71108600
 H                 -2.07666200    0.02030900   -3.35317200
 H                 -3.37092400    1.23720200   -3.32514800
 H                 -3.20039600    0.09379600   -1.97350200
 C                  1.38042600   -1.32124600   -0.98704800
 C                  2.16165800   -0.91748400   -2.08116400
 H                  2.32561600    0.14042600   -2.26244700
 C                  2.70955700   -1.85482500   -2.95035300
 H                  3.28649600   -1.52177500   -3.80742400
 C                  2.53233600   -3.21444300   -2.71279000
 H                  2.97066100   -3.94682800   -3.38336700
 C                  1.79662100   -3.63177300   -1.60499900
 H                  1.66905300   -4.69053100   -1.40355500
 C                  1.21742300   -2.69597400   -0.75967200
 H                  0.65463000   -3.01758600    0.11035500
 C                 -3.12650200    0.02034400    0.74063000
 C                 -1.22823700   -1.49376500    2.08428800
 C                 -0.83823600    1.28989700    1.67785500
 C                 -1.65832100   -1.79895200   -0.68347200
 C                  3.33919100   -1.15729900    2.86028900
 H                  4.38482900   -0.84670300    2.79586500
 H                  2.88496600   -0.69140300    3.73759300
 H                  3.26677500   -2.24197300    2.92381600
 C                  3.78247900    2.88590800   -0.07764700
 H                  4.23766300    3.73136000   -0.59709300
 H                  4.05538700    2.88686300    0.97672400
 H                  4.11657400    1.94808100   -0.53583200

50
4OMe
 Re                 1.50419800    0.02960600   -0.08842900
 O                 -3.42053300    2.34081700    0.03086600
 O                 -2.54169100    1.07165100   -2.66948800
 O                 -1.18419300   -0.67858400   -2.33046100
 O                  4.47436000    0.91948200    0.01674300
 O                  1.96376700   -2.10784000   -2.24753800
 O                  0.89654600    1.91426500   -2.51446000
 O                  1.96963800   -2.17910800    2.09260600
 N                  0.74717800    1.49726000    1.46446400
 C                 -0.69403400   -0.14778300    0.38375000
 C                 -0.57891600    0.76564900    1.62730900
 H                 -0.49583300    0.18958900    2.55140300
 C                 -1.79455200    1.65572200    1.62743300
 C                 -2.37760200    1.54401700    0.27769100
 C                 -1.71337200    0.61223500   -0.46379000
 C                 -1.89668400    0.37923800   -1.90562300
 C                 -2.27927000    2.39459000    2.62601600
 H                 -3.16987500    2.99738300    2.48327000
 H                 -1.80346700    2.41077600    3.60169200
 C                  1.48733100    1.56409200    2.73765500
 H                  0.95086200    2.18775800    3.46449100
 H                  2.47382500    1.99713200    2.55758100
 H                  1.61695100    0.56443800    3.15366700
 C                  0.62719000    2.87735900    0.94481700
 H                 -0.00490100    2.89676000    0.05819500
 H                  1.62533500    3.23154200    0.67810700
 H                  0.19221200    3.54487100    1.69602900
 C                 -1.28375200   -1.51790300    0.72202500
 C                 -2.24857100   -1.64806800    1.73169100
 H                 -2.58156900   -0.77165500    2.28164100
 C                 -2.81163300   -2.88127800    2.04514900
 H                 -3.54922000   -2.94777200    2.83955600
 C                 -2.43993600   -4.02076400    1.33886300
 H                 -2.87909600   -4.98408100    1.57848900
 C                 -1.50361400   -3.90696300    0.31658100
 H                 -1.20677300   -4.78415600   -0.25064400
 C                 -0.93608200   -2.67279200    0.01551500
 H                 -0.21588800   -2.60262600   -0.78937700
 C                  3.37632100    0.56500200   -0.04985600
 C                  1.80817800   -1.30703100   -1.42694300
 C                  1.11155300    1.25830200   -1.59715200
 C                  1.79146800   -1.35444400    1.31549300
 C                 -1.19658500   -0.90576700   -3.73612200
 H                 -2.20753300   -1.13043300   -4.08391400
 H                 -0.82810800   -0.02501500   -4.26777700
 H                 -0.53493500   -1.75548000   -3.89858900
 C                 -4.50427900    1.87299900   -0.76993400
 H                 -5.38382500    2.41593300   -0.42043800
 H                 -4.31794400    2.06153600   -1.82544900
 H                 -4.64738200    0.79831800   -0.61654600

44
1f
 Re                -0.63758000   -1.09204300   -0.03092500
 O                 -0.57548500   -0.99520400    3.10732300
 O                  0.62457000   -3.92427700   -0.07515300
 O                 -3.52345400   -2.23992100   -0.08006100
 O                 -0.54344500   -0.85258400   -3.15970800
 O                 -1.61938100    2.10607200    0.06993900
 O                  0.80734200    3.68031800    0.64951700
 O                  2.21599000    2.81323100   -0.87688000
 C                 -0.60140900   -1.04601200    1.96275900
 C                  0.13024900   -2.88239300   -0.05877600
 C                 -2.44516300   -1.82348100   -0.06083000
 C                 -0.58151800   -0.95335300   -2.01827700
 C                 -0.81376000    1.09589300    0.03203000
 C                  0.58687700    1.38142700    0.00574300
 C                  1.16984700    0.13031100    0.00880100
 C                  1.18990900    2.74302900   -0.01264300
 C                  2.90813300    4.05886900   -0.89938100
 H                  3.68235500    3.95319400   -1.65794800
 H                  2.22835800    4.87504000   -1.15396800
 H                  3.35732100    4.26572400    0.07572800
 C                 -3.08631700    2.00274300    0.11760700
 C                  2.59945300   -0.14810600    0.11550500
 C                  3.15136400   -1.25075800   -0.55006100
 C                  3.43889800    0.64414100    0.91501100
 C                  4.50914300   -1.52965400   -0.45588300
 H                  2.50684500   -1.87904400   -1.15622400
 C                  4.78869700    0.34454600    1.03587100
 H                  3.02079500    1.47960400    1.46820100
 C                  5.32956500   -0.73600500    0.34171300
 H                  4.92436700   -2.37756700   -0.99079000
 H                  5.42182700    0.95591700    1.67100700
 H                  6.38684400   -0.96437400    0.43233800
 C                 -3.50081700    1.24836500    1.37461000
 H                 -3.22717900    0.19510200    1.32603600
 H                 -3.03393400    1.69635800    2.25594500
 H                 -4.58617800    1.31082600    1.48988900
 C                 -3.50946800    3.46568100    0.19620500
 H                 -3.16164600    4.01242700   -0.68375500
 H                 -4.59924000    3.53659200    0.24550100
 H                 -3.08425900    3.93761900    1.08519500
 C                 -3.58689400    1.35563200   -1.16703700
 H                 -3.22332900    1.90823300   -2.03770500
 H                 -3.26426800    0.31801700   -1.24937400
 H                 -4.68000900    1.37319200   -1.17835400

59
TS1f-Ph
 Re                -1.00465200   -1.12744500    0.02919500
 O                 -0.94178800   -1.01130000    3.16684500
 O                  0.49202500   -3.83537700   -0.08384400
 O                 -3.76338900   -2.53825500    0.08392800
 O                 -1.21449400   -1.09713000   -3.09873400
 O                 -2.30438600    1.95217100    0.12118200
 O                 -0.31134500    3.84759400    0.41043400
 O                  1.72877300    3.02718800   -0.03850900
 C                 -0.96140300   -1.06475800    2.02191300
 C                 -0.09209900   -2.83727300   -0.02744900
 C                 -2.73177400   -2.01389500    0.05350000
 C                 -1.09404700   -1.07472200   -1.95673000
 C                 -1.36431400    1.04400500    0.09759500
 C                 -0.02927300    1.47488100    0.17946000
 C                  0.72930200    0.26343000    0.15604800
 C                  0.39876900    2.88484500    0.21500600
 C                  2.20087800    4.36742700   -0.03414300
 H                  3.27281600    4.30400600   -0.22461800
 H                  1.71049900    4.95607300   -0.81356300
 H                  2.01503400    4.84665400    0.93049600
 C                 -3.73433900    1.67779400    0.06015400
 C                  1.97029300    0.02889900    0.93101200
 C                  2.41579500    0.92845700    1.91330800
 C                  2.66118100   -1.18724100    0.81861400
 C                  3.52598800    0.64614700    2.70137500
 H                  1.87959200    1.85368500    2.07719000
 C                  3.77205300   -1.47402200    1.60045700
 H                  2.31048700   -1.92566900    0.10679400
 C                  4.22290400   -0.54782200    2.53855500
 H                  3.84139600    1.36183100    3.45428100
 H                  4.27412800   -2.43074300    1.49005200
 H                  5.08820700   -0.76814500    3.15596200
 H                  2.37688500   -1.42812900   -2.43995600
 C                  1.57867000    0.47334700   -1.96549300
 C                  0.89034400    1.35359400   -2.65928300
 H                  0.03370300    1.86433800   -2.22087200
 H                  1.13540400    1.59815700   -3.69076500
 C                  2.60546700   -0.41752200   -2.10125900
 N                  3.85711500   -0.24350100   -1.66901800
 C                  4.30558200    1.02844000   -1.12875900
 H                  3.44375500    1.67449100   -0.95490900
 H                  4.81056100    0.84929400   -0.17380800
 H                  5.00132500    1.51482700   -1.82198900
 C                  4.84025500   -1.30616500   -1.71811900
 H                  4.37124000   -2.23596300   -2.04397800
 H                  5.64599500   -1.05209100   -2.41581200
 H                  5.26956300   -1.45743500   -0.72222700
 C                 -4.07948600    0.94962700   -1.23484800
 H                 -3.67171300    1.49317100   -2.09190800
 H                 -3.69003900   -0.06691500   -1.24957200
 H                 -5.16624500    0.89667500   -1.34453600
 C                 -4.16359900    0.91631200    1.30952500
 H                 -3.71066200   -0.07322500    1.35462100
 H                 -3.87713700    1.47356700    2.20573700
 H                 -5.25013900    0.79203000    1.30942600
 C                 -4.33450600    3.08176300    0.05643700
 H                 -3.99517600    3.63849000   -0.82068700
 H                 -5.42629900    3.02239500    0.03723000
 H                 -4.02308300    3.62908300    0.94927300

59
TS1f-OtBu
 Re                 0.48474300   -1.42717800   -0.08028400
 O                  1.23275800   -1.37059500    2.96704700
 O                  3.10585000   -2.97794100   -0.62134900
 O                 -1.21978800   -4.00716700    0.22509700
 O                 -0.02568000   -1.47159800   -3.17181600
 O                 -1.96723400    0.61838900    1.02998600
 O                 -1.01715500    3.31240500    0.79143300
 O                  1.20978500    3.41095000    0.59831700
 C                  0.92754100   -1.40180400    1.86104300
 C                  2.11351600   -2.42495500   -0.41427700
 C                 -0.58080600   -3.05068500    0.08820200
 C                  0.14486500   -1.39910000   -2.03674300
 C                 -0.90188600    0.32884300    0.27622700
 C                  0.20919000    1.29855700    0.34989000
 C                  1.32102100    0.57278600    0.03535100
 C                  0.04346000    2.74548700    0.60662300
 C                  1.12156900    4.81345600    0.81577300
 H                  2.14899100    5.17595700    0.81056100
 H                  0.54471300    5.29395900    0.02121200
 H                  0.64303400    5.02893000    1.77429500
 C                 -2.88291800   -0.36517500    1.58683000
 C                  2.72686600    0.99103200   -0.04658900
 C                  3.44887400    0.71329600   -1.21365500
 C                  3.39871000    1.57319500    1.03539700
 C                  4.79273100    1.05395700   -1.31656200
 H                  2.94275400    0.22428100   -2.04145600
 C                  4.75101500    1.87968500    0.94429100
 H                  2.85308300    1.77802700    1.95018400
 C                  5.45061000    1.63321600   -0.23506300
 H                  5.33108900    0.84687900   -2.23628000
 H                  5.25988400    2.31859200    1.79726000
 H                  6.50560500    1.87874300   -0.30658900
 H                 -3.11145000   -0.25107800   -2.23137300
 C                 -1.52502900    1.05113100   -1.65861100
 C                 -0.62748500    1.66060800   -2.41439900
 H                  0.40319200    1.77608400   -2.08569100
 H                 -0.87331900    2.05590300   -3.39791500
 C                 -2.85549800    0.72592800   -1.82219900
 N                 -3.88111800    1.43120800   -1.36142700
 C                 -3.68862600    2.77232700   -0.82009200
 H                 -2.74005400    2.82731200   -0.28024700
 H                 -3.70287100    3.51452200   -1.62535700
 H                 -4.50465800    2.98837500   -0.12703100
 C                 -5.25318800    0.99348700   -1.54892500
 H                 -5.27441800    0.00379200   -2.00747800
 H                 -5.77178400    0.95005000   -0.58573000
 H                 -5.78546100    1.69480200   -2.19986800
 C                 -3.44333300   -1.33010500    0.54236000
 H                 -2.66339100   -1.67080200   -0.13858600
 H                 -3.85628800   -2.21076500    1.04096200
 H                 -4.24534800   -0.86704800   -0.03407300
 C                 -3.99400200    0.50836100    2.16378800
 H                 -4.77462800   -0.11632900    2.60724800
 H                 -3.59684200    1.17895100    2.92975400
 H                 -4.43937500    1.11999900    1.37532000
 C                 -2.18897700   -1.12470200    2.71729000
 H                 -1.52163800   -1.89529500    2.33411800
 H                 -1.61586300   -0.43472700    3.34153200
 H                 -2.94044900   -1.61771400    3.34108000
