183
Table S1 Entry 1
Al 0.10023900 1.18148400 -2.07441400
Al -3.01038500 1.15113600 -0.97662500
Al 0.86590800 1.56320200 1.01814700
Al 2.72148200 -0.81217700 0.72090300
O 1.29283300 -0.10964700 1.53872500
O 1.29928500 1.41674000 -0.75512900
O -1.44732300 0.44875000 -1.48019200
O -0.92295900 1.71453500 1.15617200
C -0.05272400 2.68092800 -3.29804700
H -0.45355500 2.37538000 -4.26696600
H -0.72726400 3.43442400 -2.88079200
H 0.90602800 3.17629300 -3.47311900
C -4.24345700 0.85029900 -2.47219100
H -3.78823200 1.29356000 -3.36443000
H -4.30399200 -0.22402700 -2.67187700
H -5.26673000 1.22059700 -2.41383200
C 1.95202500 2.94532900 1.88053300
H 2.92843300 2.49621400 2.10549900
H 2.16390100 3.76947200 1.19110900
Al 0.35136600 -1.39495200 2.40231000
O -0.67903200 -2.26838700 -0.66884400
C 0.42971800 -1.33022400 4.34022900
H 1.42571700 -1.05349500 4.69284600
H -0.26910800 -0.57561200 4.71270300
H 0.16473600 -2.28068800 4.80697200
Al -1.02759900 -1.22386300 -2.09003700
O 2.16745900 -1.70250200 -0.73952200
C -2.12521100 -1.99649800 -3.49785300
H -3.12692500 -2.29411000 -3.18466200
H -2.24275000 -1.27494100 -4.31047000
H -1.64599800 -2.88762000 -3.91264600
H -2.68731900 0.06172700 4.33398300
C -2.59675600 0.95617800 3.71413300
Al -2.07398300 0.49948400 1.89046200
H -1.88248300 1.62772000 4.19533000
H -3.56598800 1.46139900 3.73101300
O -1.32026500 -1.15012700 1.74259800
O -3.36225600 0.39693700 0.62199600
Al -1.87638000 -2.49892000 0.67618100
C -1.76375800 -4.24052200 1.56723700
H -0.82600200 -4.37247700 2.11182600
H -2.56974200 -4.33895100 2.30149800
H -1.84431200 -5.08271400 0.87277000
Al 0.95325900 -2.99698300 -0.30012100
O 1.13273400 -2.78544000 1.49845300
C 1.05531600 -4.69004300 -1.24996200
H 0.55328100 -4.59277200 -2.21827500
H 2.06866000 -5.04337100 -1.43467400
H 0.52587200 -5.47267100 -0.69795200
H 3.17150500 -2.22296800 -4.61510400
C 2.54634600 -2.56910900 -3.78681700
Al 2.19360600 -1.16162400 -2.48468000
H 3.04227700 -3.43496600 -3.34463000
H 1.60738500 -2.91656300 -4.22721600
O 0.54424100 -0.49195200 -2.64491300
H 3.94015600 3.45381100 -2.57199200
C 3.69655000 3.33292600 -1.51306400
Al 3.06348100 1.53541500 -1.15282500
H 2.93286000 4.07450900 -1.26687300
H 4.59659800 3.58080600 -0.94521600
O 3.74435700 0.56607500 0.25048100
H -3.56284200 3.54573300 2.44209400
C -2.61554600 4.07273800 2.29410300
Al -1.60640900 3.38756700 0.74932900
H -2.84367000 5.13965800 2.22294300
H -2.04388200 3.93688900 3.21689200
O -2.82683600 2.90581000 -0.56753200
C -0.21548600 4.49577800 -0.11843500
H -0.65071100 5.17163000 -0.86186700
H 0.30392500 5.12124500 0.61322000
H 0.55164200 3.93001600 -0.65389700
O -3.53522600 -2.26969300 -0.02372300
Al -4.57198000 -0.95925400 0.82527400
C -6.28875500 -0.61168800 -0.06944100
C -4.66858200 -1.48278400 2.72653700
H -6.97383400 -1.45989800 0.01479100
H -6.77007400 0.21403200 0.46670700
H -6.24189300 -0.32822100 -1.12078700
H -4.91101400 -0.63249600 3.36926800
H -5.47285000 -2.21106600 2.87349400
H -3.75657500 -1.93194000 3.13380900
H 5.30696000 3.02664300 1.70398300
C 6.15322500 2.43198700 1.34735700
Al 5.54677600 0.80489900 0.45118500
H 6.78506000 2.22498700 2.21343900
H 6.72641900 3.07159800 0.66928700
O 3.32915600 0.25373300 -2.43302600
C 6.50581100 -0.92870500 0.97103500
H 7.22118700 -0.65319200 0.18156300
H 7.17751400 -1.02888900 1.83155600
H 6.19112400 -1.92930600 0.65403800
H 5.02547500 0.70808300 -4.83352000
C 5.95414800 0.70179000 -4.24650500
Al 5.09919900 -0.15066600 -2.60159100
H 6.35949100 1.69135000 -4.50203000
H 6.62003300 -0.03016300 -4.70748600
O 5.85556400 0.91180100 -1.33835900
C 5.46813400 -2.05212400 -2.34235600
H 5.33407600 -2.65326900 -3.24298100
H 6.50830700 -2.17143900 -2.02378000
H 4.83933800 -2.49788300 -1.56335800
Al -4.22140500 -3.69437700 -0.87296500
C -2.92744100 -4.83477900 -1.78925200
H -3.15337100 -4.91586000 -2.85513200
H -1.90622500 -4.45342000 -1.70648400
H -2.93069400 -5.84727800 -1.37644200
Al 2.74930700 -3.45839700 2.19121400
C 2.64008700 -3.84290100 4.11178200
H 2.81681600 -2.97771500 4.75543200
H 1.66018100 -4.24503200 4.38419800
H 3.38138500 -4.60210700 4.37581900
C 3.52095500 -4.78754600 0.96692700
H 4.44579800 -5.15611700 1.42343000
H 2.88883300 -5.65992700 0.78759000
H 3.79503100 -4.37326300 -0.00778200
Al 7.07714900 1.69005300 -2.42343900
C 8.73790300 0.65513600 -2.47291200
H 8.55023400 -0.42220800 -2.48442600
H 9.34106200 0.89108000 -3.35325100
H 9.36257400 0.86533900 -1.59943000
C 7.03471500 3.63122400 -2.63743600
H 7.89278000 3.95964100 -3.23034500
H 6.13193200 4.00166400 -3.12490400
H 7.10200000 4.14032000 -1.67213500
Al -4.09273400 4.03201800 -1.13668700
C -4.34757500 4.17354800 -3.06534200
H -3.44714700 3.86092100 -3.60070800
H -5.16637700 3.54526000 -3.42245900
H -4.56714000 5.20023200 -3.36599900
C -3.75642600 5.96581200 -0.40723300
C -5.73078800 3.29950500 -0.00912400
Al -5.74341800 5.42084100 0.31488500
H -5.30643600 2.79272500 0.86090400
H -6.79298700 3.47363800 0.20836900
H -5.80829100 2.55235100 -0.80906200
H -3.92821800 6.66972600 -1.22231500
H -2.68712600 5.71815500 -0.43010000
H -3.80570400 6.52697800 0.53470300
C -6.89977700 6.25344400 -1.02907300
H -7.95692500 6.08006200 -0.81130900
H -6.75569000 7.33658400 -1.06439600
H -6.70750100 5.86852800 -2.03420900
C -5.93812000 5.68508400 2.23854600
H -5.72826600 6.72203600 2.51567800
H -6.96925300 5.48318200 2.54185300
H -5.28585900 5.05011200 2.83864600
Al 5.08283900 -1.31677100 2.73804600
C 4.76241100 0.38279100 3.65622900
H 4.18901400 1.10974800 3.07594500
H 4.16999600 0.16256200 4.55130700
H 5.67658900 0.87793400 3.98980400
C 6.00197800 -2.84216200 3.54350800
H 6.07201900 -3.68948100 2.85505400
H 7.02074800 -2.58982400 3.84931800
H 5.47832000 -3.19321200 4.43597400
O 3.61655200 -1.84291300 1.83679800
C -5.22808200 -4.69573500 0.68628400
C -5.70800100 -3.07120600 -2.19324400
Al -6.68627900 -4.51420000 -0.88306900
H -5.40339300 -3.96591500 1.47847700
H -4.25099400 -5.15478400 0.87943300
H -5.89904300 -5.54113800 0.89017800
H -5.19957000 -2.09900400 -2.18844700
H -6.75305000 -2.73504300 -2.21134000
H -5.50082400 -3.55019500 -3.15099800
C -6.63788100 -6.12649700 -1.99140500
H -5.61649500 -6.38614400 -2.28394300
H -7.05902300 -6.99150000 -1.47284900
H -7.21233600 -5.99490100 -2.91215400
C -8.27955000 -3.80906300 0.00695600
H -8.04905800 -3.28265100 0.93579700
H -8.84688900 -3.11956900 -0.62315000
H -8.95210800 -4.63304300 0.26079600
C 1.37276600 3.49677500 3.19146300
C 2.30609100 4.52607300 3.82672400
C 1.09297800 2.35968500 4.17313200
H 0.42021400 3.99675100 2.97207100
H 2.50383200 5.35062500 3.13908200
H 1.88672600 4.93931200 4.74709200
H 3.26393900 4.05663000 4.07075700
H 0.37077200 1.64345300 3.76903400
H 2.01426300 1.80986500 4.38739200
H 0.68848700 2.72854000 5.11816000
183
Table S1 Entry 2
Al 0.10792300 1.38858600 -1.77621300
Al -3.03912000 1.23287000 -0.79752700
Al 0.77139200 1.82011000 1.32925400
Al 2.72212400 -0.48483400 1.08724100
O 1.24639300 0.16790300 1.86038900
O 1.26714700 1.68512100 -0.43038300
O -1.43211800 0.59173000 -1.24636900
O -1.02396300 1.89776600 1.35653800
C -0.06583500 2.85613900 -3.03657000
H -0.26460000 2.49528300 -4.04828900
H -0.90133900 3.49871600 -2.74452800
H 0.82386900 3.48983400 -3.07252200
C -4.24639600 0.88209200 -2.30267600
H -3.79393100 1.32110100 -3.19821100
H -4.29852700 -0.19358100 -2.49074400
H -5.27344500 1.24399900 -2.24994200
C 1.70105300 3.23058800 2.30420300
H 1.16615500 4.18219100 2.30509400
H 1.85004900 2.93507400 3.34656900
H 2.69528700 3.42528300 1.88786200
Al 0.33225200 -1.15520700 2.69834500
O -0.56729500 -2.10199000 -0.41440400
C 0.35132800 -1.06668400 4.63550400
H 1.34220700 -0.81235800 5.01660900
H -0.33907200 -0.28985000 4.97536600
H 0.04753600 -2.00342300 5.10660600
Al -0.92495200 -1.06332600 -1.84113000
O 2.24800000 -1.41086000 -0.38010500
C -2.02178300 -1.84069900 -3.25044600
H -3.03479500 -2.08312400 -2.92401000
H -2.11596700 -1.12944700 -4.07577000
H -1.58744300 -2.75893800 -3.65099600
H -2.74409300 0.22999300 4.53965000
C -2.64295100 1.11590200 3.90975700
Al -2.13409900 0.64552900 2.08703900
H -1.89936800 1.77265400 4.36989600
H -3.59627300 1.64913200 3.94093600
O -1.32052500 -0.97954000 1.97052700
O -3.39872300 0.48728500 0.80425500
Al -1.79536900 -2.35819100 0.90260000
C -1.63285400 -4.09050200 1.80390800
H -0.69961400 -4.18553200 2.36376300
H -2.44610600 -4.21841500 2.52535600
H -1.66877800 -4.93617200 1.10974400
Al 1.07850500 -2.75661000 0.03422300
O 1.20065400 -2.51205400 1.83413800
C 1.29833100 -4.51782500 -0.76531800
H 0.62985000 -4.64776000 -1.61993400
H 2.31564200 -4.72324200 -1.09981100
H 1.03766500 -5.28973100 -0.03506300
H 3.44465900 -2.05122500 -4.13348700
C 2.72751800 -2.33986500 -3.35431300
Al 2.30780700 -0.87203900 -2.12682200
H 3.23373200 -3.11656400 -2.76940100
O 0.63728700 -0.26802500 -2.33148200
H 3.72441500 3.90044300 -2.16120900
C 3.60571400 3.69173800 -1.09472100
Al 3.03523700 1.86325300 -0.79009800
H 2.86409100 4.39430900 -0.70669900
H 4.55988500 3.91829200 -0.61375300
O 3.70898300 0.92901300 0.63688200
H -3.67161800 3.68144200 2.62759200
C -2.75674500 4.24760400 2.43011100
Al -1.73987300 3.54411500 0.90145300
H -3.04005700 5.29771100 2.32086400
H -2.15218400 4.18092500 3.33986400
O -2.92980800 2.99836900 -0.41405300
C -0.38284800 4.67530100 0.00417800
H -0.77931000 5.12575200 -0.91164500
H -0.07137100 5.49696000 0.65566300
H 0.53014200 4.15690300 -0.29937100
O -3.44839100 -2.18917900 0.17070700
Al -4.54984300 -0.91871700 1.00107300
C -6.27003100 -0.64635500 0.08733900
C -4.63977100 -1.42379400 2.90792400
H -6.91940600 -1.52363200 0.15520100
H -6.79292700 0.15333600 0.62411300
H -6.22226500 -0.35087200 -0.96076700
H -4.90982300 -0.57135600 3.53728200
H -5.42270100 -2.17337400 3.06265800
H -3.71649800 -1.83939700 3.32519300
H 5.19749800 3.45407300 2.16009300
C 6.05026200 2.90373700 1.75400600
Al 5.49569900 1.24005500 0.89081200
H 6.73674100 2.72786000 2.58545200
H 6.55514700 3.57152300 1.04940800
O 3.38653500 0.58498100 -2.05317300
C 6.48827300 -0.44882000 1.49064300
H 7.21569000 -0.17528600 0.71155400
H 7.13662000 -0.50253900 2.37251000
H 6.20893500 -1.46731100 1.19915000
H 5.15880000 0.99655800 -4.41536600
C 6.06165200 1.05274800 -3.79160000
Al 5.17235900 0.22116800 -2.15618100
H 6.43262400 2.05079500 -4.06421400
H 6.77638800 0.33546600 -4.19947200
O 5.85926400 1.32336200 -0.89073200
C 5.58211600 -1.66341100 -1.84186300
H 5.48869200 -2.29296000 -2.72806600
H 6.61780300 -1.74146200 -1.49646000
H 4.95035800 -2.10797800 -1.06476000
Al -4.07124700 -3.63868100 -0.68584400
C -2.71866600 -4.72343000 -1.58461100
H -2.92712000 -4.81291600 -2.65334500
H -1.71817000 -4.29405300 -1.48699800
H -2.68036200 -5.73504900 -1.17178400
Al 2.82572000 -3.11038900 2.57982800
C 2.65451700 -3.51401500 4.49200100
H 2.76837600 -2.64818900 5.14813300
H 1.68123800 -3.95801500 4.72027400
H 3.41543500 -4.24362900 4.78269900
C 3.73735700 -4.37732400 1.38603400
H 4.70251800 -4.61249000 1.84873100
H 3.22038900 -5.32701000 1.23672600
H 3.95867100 -3.96349200 0.39785400
Al 7.07645700 2.13465200 -1.95630800
C 8.78911600 1.18866300 -1.92430000
H 8.65723100 0.10304700 -1.91416700
H 9.41022700 1.43461300 -2.78920000
H 9.37020900 1.45187300 -1.03530200
C 6.92848300 4.06128800 -2.24054000
H 7.74790000 4.40887800 -2.87590600
H 5.99120100 4.36099300 -2.71163700
H 7.00030100 4.61442000 -1.30015900
Al -4.19890800 4.09190400 -1.03313500
C -4.43846500 4.18091200 -2.96707800
H -3.52858700 3.87348400 -3.48918200
H -5.24209800 3.52888300 -3.31590700
H -4.67494000 5.19602200 -3.29317100
C -3.88275000 6.04896800 -0.35606500
C -5.83941900 3.37568400 0.09886800
Al -5.87010300 5.50498300 0.36923800
H -5.42376100 2.90513700 0.99297900
H -6.90753000 3.54395300 0.28978300
H -5.89097200 2.59983000 -0.67578200
H -4.05710700 6.72651300 -1.19275500
H -2.80945800 5.81616900 -0.36339600
H -3.94788200 6.63796900 0.56783100
C -7.02286100 6.29927100 -1.00067600
H -8.08032900 6.12584200 -0.78452600
H -6.88382600 7.38197100 -1.06099600
H -6.82320700 5.89169400 -1.99537200
C -6.08237100 5.80672900 2.28558000
H -5.83203700 6.83678200 2.55453900
H -7.12614600 5.65319300 2.57361200
H -5.46787800 5.15193100 2.90395000
Al 4.99401300 -0.78988200 3.20682300
C 4.49683200 0.94475100 3.97158700
H 3.89121900 1.57635200 3.31595300
H 3.88047400 0.73699100 4.85357400
H 5.34635600 1.54132400 4.30951800
C 5.94609800 -2.19914000 4.16922000
H 6.13530100 -3.06984600 3.53432600
H 6.91407200 -1.85645600 4.54426200
H 5.37342500 -2.54788700 5.03186700
O 3.62161800 -1.45604900 2.25168600
C -5.05429400 -4.67094900 0.86875900
C -5.56903800 -3.08257200 -2.02283800
Al -6.49790600 -4.56515300 -0.72037500
H -5.27291000 -3.94324700 1.65236300
H -4.05996800 -5.08323800 1.07858300
H -5.68876100 -5.54435300 1.07130400
H -5.11819600 -2.08287900 -2.00691200
H -6.63118400 -2.80646100 -2.05992100
H -5.31899800 -3.54681600 -2.97761300
C -6.35686600 -6.17786000 -1.81983400
H -5.31937400 -6.39109800 -2.09253300
H -6.74671200 -7.05915100 -1.30426300
H -6.91993700 -6.07699700 -2.75138500
C -8.13330900 -3.92883700 0.14451200
H -7.93872000 -3.38475400 1.07136100
H -8.72467500 -3.27166700 -0.49792800
H -8.76979300 -4.78117500 0.39769900
C 1.48363800 -2.94196000 -4.03431900
C 1.76948100 -4.33494000 -4.59249400
C 0.95944900 -2.02453500 -5.13715800
H 0.68551700 -3.05684800 -3.28677900
H 2.09677000 -5.01273300 -3.80195400
H 0.88424300 -4.76506200 -5.06768900
H 2.56438400 -4.28061800 -5.34167100
H 0.71476100 -1.03282700 -4.75191200
H 1.71986800 -1.91067000 -5.91514800
H 0.06243100 -2.43711900 -5.60363700
183
Table S1 Entry 3
Al -0.15449000 1.44329500 1.65854000
Al 2.94335700 1.27521600 0.53192100
Al -0.98856200 1.63043000 -1.43041900
Al -2.87231800 -0.69122000 -0.92995800
O -1.45086000 -0.06581700 -1.81802300
O -1.39060500 1.61701100 0.35760500
O 1.38030800 0.63607400 1.12124600
O 0.80120900 1.74511300 -1.55126900
C 0.05456300 2.99264600 2.81088600
H 0.30567500 2.69485900 3.83186100
H 0.86644100 3.62547200 2.44142600
H -0.84187100 3.61638800 2.85129600
C 4.25687400 1.06266100 1.97339500
H 3.90964800 1.63393600 2.83988300
H 4.27475500 0.01684100 2.29457400
H 5.29009400 1.35630400 1.78667900
C -1.99864900 2.94697500 -2.45524600
H -1.49442600 3.91169500 -2.53808500
H -2.17955800 2.58101800 -3.46985600
H -2.98124600 3.13892900 -2.01084600
Al -0.54479500 -1.42410600 -2.60707100
O 0.52733700 -2.12038200 0.49248300
C -0.67294100 -1.47354500 -4.54145400
H -1.69010400 -1.26812300 -4.88047200
H -0.02394600 -0.70609200 -4.97233000
H -0.37118700 -2.43314800 -4.96539100
Al 0.91654100 -0.98757100 1.83405900
O -2.30946400 -1.50093500 0.57346700
C 2.07248000 -1.66322900 3.25274000
H 3.05981700 -1.87443300 2.82619800
H 1.71628800 -2.62930100 3.63103100
H 2.38602600 -0.09504800 -4.70593400
C 2.30193000 0.82938300 -4.13139400
Al 1.90525800 0.47222900 -2.25601800
H 1.51960000 1.44060800 -4.59007200
H 3.24060200 1.37537600 -4.25312100
O 1.13720200 -1.15628500 -1.98650400
O 3.23806800 0.43062700 -1.03320900
Al 1.70017900 -2.44836400 -0.85430000
C 1.56030100 -4.23553200 -1.64343800
H 0.60251000 -4.40313700 -2.14145800
H 2.33654500 -4.36718800 -2.40445200
H 1.67728500 -5.03834100 -0.90906000
Al -1.12313400 -2.84308000 0.19816300
O -1.33160100 -2.73990900 -1.60617900
C -1.23672500 -4.47565300 1.24702100
H -0.69555000 -4.34064900 2.18917200
H -2.25272200 -4.78553300 1.48769000
H -0.75309300 -5.30431600 0.72071900
H -3.14804100 -1.74705000 4.52645700
C -2.58693400 -2.15713700 3.68161100
Al -2.28536500 -0.84099100 2.27569100
H -3.12631700 -3.03668300 3.32623700
H -1.62668900 -2.49894900 4.08033600
O -0.62951900 -0.17700900 2.34294600
H -3.83876600 3.88215700 2.05485300
C -3.75302300 3.60607400 1.00055900
Al -3.14364100 1.77639900 0.79425200
H -3.04712500 4.30067200 0.53869500
H -4.73047000 3.77444400 0.54275600
O -3.86639300 0.73090400 -0.52832600
H 3.32877700 3.49293200 -3.08161100
C 2.41340000 4.05338400 -2.87087700
Al 1.49563600 3.43433300 -1.24596400
H 2.67858300 5.11355800 -2.84675400
H 1.76202500 3.91504300 -3.73933000
O 2.76588500 3.00855400 0.03887100
C 0.15700600 4.59556800 -0.35903600
H 0.58157900 5.10390900 0.51274100
H -0.19191800 5.37342000 -1.04463400
H -0.73561400 4.08395200 0.00921700
O 3.37512400 -2.18662300 -0.20533100
Al 4.40118200 -0.97124000 -1.19483200
C 6.17342900 -0.65639400 -0.40372900
C 4.37632400 -1.60619400 -3.06484900
H 6.79667200 -1.55507000 -0.44372300
H 6.68501700 0.08795400 -1.02371900
H 6.19360400 -0.28887900 0.62202900
H 4.62770700 -0.80311900 -3.76336400
H 5.13230100 -2.38394100 -3.21192400
H 3.42368400 -2.02596900 -3.40389800
H -5.51146200 3.08080400 -2.17113100
C -6.32112000 2.55280200 -1.66075000
Al -5.67228800 0.97525900 -0.70710500
H -7.06095500 2.29756600 -2.42308300
H -6.78958100 3.26826800 -0.97830200
O -3.40346200 0.58408900 2.15864400
C -6.63965800 -0.78388200 -1.11992500
H -7.34121000 -0.45659900 -0.33780700
H -7.32690800 -0.94423700 -1.95835100
H -6.31064200 -1.76011200 -0.74724700
H -5.05420600 1.17494400 4.56664400
C -5.99381500 1.15052700 3.99747800
Al -5.17107800 0.19788200 2.39095800
H -6.38295300 2.15638900 4.20921900
H -6.65806100 0.44992700 4.50708400
O -5.95162100 1.17604000 1.07931900
C -5.55052500 -1.71626000 2.28423800
H -5.40128400 -2.24280800 3.22841800
H -6.59925900 -1.84968000 2.00064300
H -4.94555800 -2.23229800 1.53067500
Al 4.07843600 -3.54173100 0.73922300
C 2.78839100 -4.64451100 1.70557700
H 3.02615400 -4.68462700 2.77125500
H 1.76550500 -4.26873300 1.61788200
H 2.78973100 -5.67191100 1.33118000
Al -2.97536900 -3.42213500 -2.22885600
C -2.89656300 -3.95727900 -4.11436700
H -3.06186600 -3.14215100 -4.82238400
H -1.92736900 -4.39989600 -4.36195000
H -3.65605700 -4.71877300 -4.31195900
C -3.76393200 -4.63192900 -0.89622500
H -4.71948200 -4.98375500 -1.30033600
H -3.16792900 -5.52044100 -0.67734200
H -3.98803600 -4.14216800 0.05598900
Al -7.13533600 2.04099700 2.14205200
C -8.81672200 1.04895200 2.28153900
H -8.65138500 -0.03017000 2.34633400
H -9.39588900 1.34417300 3.16004400
H -9.45504100 1.22628100 1.41069200
C -7.03790400 3.98865200 2.25313500
H -7.83706000 4.36544700 2.89763600
H -6.08974200 4.35517000 2.64914800
H -7.17353000 4.45677900 1.27444600
Al 4.03270600 4.17647900 0.51007000
C 4.38036400 4.40947900 2.41543700
H 3.50751800 4.13226500 3.01232100
H 5.21354600 3.79403300 2.76160500
H 4.62010700 5.44854900 2.65127600
C 3.61635300 6.07269500 -0.27839100
C 5.63558900 3.43356500 -0.65700500
Al 5.57816100 5.53959200 -1.07512200
H 5.19241400 2.88763200 -1.49302900
H 6.68550500 3.62340800 -0.91640300
H 5.75539400 2.71742700 0.16600700
H 3.81415700 6.81162900 0.49900600
H 2.55371700 5.80899100 -0.19248200
H 3.60905100 6.59747800 -1.24234800
C 6.77610000 6.46211600 0.17012100
H 7.82544500 6.30638900 -0.09382900
H 6.60371500 7.54168400 0.16508200
H 6.64532400 6.11846700 1.19971200
C 5.67991000 5.70949500 -3.01671600
H 5.34533400 6.69640600 -3.34837100
H 6.71784800 5.60437700 -3.34481900
H 5.08572400 4.96950500 -3.55344600
Al -5.23927200 -1.20649900 -2.89622800
C -4.83354400 0.47809900 -3.81193300
H -4.19568000 1.16303800 -3.24647600
H -4.27705500 0.21799700 -4.71946500
H -5.71628800 1.03691400 -4.12843100
C -6.19926900 -2.70816000 -3.69779800
H -6.32157300 -3.53514900 -2.99176500
H -7.19863800 -2.42226600 -4.03632900
H -5.66722100 -3.10235300 -4.56685700
O -3.79668500 -1.76736800 -1.97638900
C 5.11747600 -4.60756800 -0.75751100
C 5.56073400 -2.83398900 2.02387300
Al 6.52487500 -4.40384200 0.85412100
H 5.40165800 -3.92207600 -1.55787300
H 4.11564200 -4.98362400 -1.00158400
H 5.71908400 -5.51661100 -0.89014500
H 5.11380100 -1.84030000 1.90267400
H 6.62350800 -2.55775800 2.05061300
H 5.29766500 -3.20159600 3.01693100
C 6.37448500 -5.93970900 2.05772800
H 5.33684500 -6.14675000 2.33278500
H 6.78047200 -6.84846200 1.60589900
H 6.92638200 -5.77101900 2.98628000
C 8.18577600 -3.82541700 -0.00544900
H 8.03174700 -3.44868700 -1.01888100
H 8.69940200 -3.03952600 0.55396900
H 8.87714900 -4.66941900 -0.07570100
C 2.23236900 -0.68387000 4.43176400
C 3.49173400 -0.99495000 5.23914900
C 0.99959800 -0.71519100 5.33400500
H 2.33589600 0.33657400 4.04088300
H 4.38601200 -0.91150100 4.61656200
H 3.60493900 -0.31511400 6.08676200
H 3.44339100 -2.01685600 5.62685000
H 0.09048300 -0.47958900 4.77751800
H 0.87959000 -1.71156600 5.76919200
H 1.09401000 -0.00049100 6.15400600
183
Table S1 Entry 4
Al 0.31354200 1.79573600 -1.71894500
Al -2.84001000 1.62586500 -0.74520200
Al 0.99332700 1.56755600 1.40366600
Al 2.81432000 -0.75430300 0.69584900
O 1.37080300 -0.18051500 1.57843700
O 1.48535000 1.76218600 -0.35066500
O -1.27170100 1.00343700 -1.33296900
O -0.79664700 1.73200900 1.47852600
C 0.22839100 3.48961400 -2.66541400
H -0.00304300 3.34866600 -3.72343000
H -0.55832000 4.11581200 -2.23512400
H 1.15900900 4.05851700 -2.59598800
C -4.04190200 1.65671400 -2.29468300
H -3.56615500 2.28176100 -3.05805700
H -4.10592300 0.65616900 -2.73148700
H -5.06335100 2.01729300 -2.17268500
C 2.00319300 2.69598300 2.63292200
H 1.52949700 3.66024000 2.82641600
H 2.12767300 2.19101300 3.59512300
H 3.00994700 2.90633300 2.25573800
Al 0.39101100 -1.57806000 2.19078600
O -0.57982400 -1.84094900 -1.01536700
C 0.52809400 -1.74057900 4.12153300
H 1.53127700 -1.45630700 4.45001800
H -0.17487700 -1.04806600 4.59505100
H 0.31892300 -2.73708800 4.50953100
Al -0.85883100 -0.53827100 -2.22301500
O 2.28569600 -1.35453900 -0.91308600
C -1.91293300 -0.99667300 -3.79219900
H -2.93947500 -1.30237200 -3.58701800
H -1.96195900 -0.13174200 -4.45903400
H -1.44443100 -1.81545800 -4.34510600
H -2.60956700 -0.42922900 4.29181000
C -2.48048200 0.55853900 3.84349600
Al -1.97990000 0.42740100 1.96310000
H -1.71870000 1.09149400 4.41903900
H -3.41839900 1.10205200 3.98043200
O -1.26468000 -1.19763100 1.54736400
O -3.24158700 0.59377800 0.67725200
Al -1.81810900 -2.31300600 0.23008500
C -1.75455200 -4.23205300 0.67442400
H -0.71696100 -4.56609900 0.80075200
H -2.10786200 -4.78719100 -0.20533800
Al 1.02562200 -2.66964300 -0.74408200
O 1.15475900 -2.80417600 1.06907000
C 1.11424500 -4.16057500 -1.98798400
H 0.67051400 -3.85788900 -2.94250300
H 2.12067800 -4.52412900 -2.18997300
H 0.52165800 -5.00372000 -1.61990500
H 3.39167400 -1.17084400 -4.78538600
C 2.71660800 -1.63536500 -4.06083400
Al 2.36893800 -0.49059400 -2.52124200
H 3.15449200 -2.59376500 -3.77581900
H 1.78295200 -1.84410300 -4.59099200
O 0.74444900 0.24641700 -2.57735700
H 4.10918200 4.09255400 -1.65942200
C 3.95016100 3.70472900 -0.64978600
Al 3.26158800 1.89190000 -0.69024600
H 3.24320100 4.37318200 -0.15224100
H 4.90376900 3.77925400 -0.12214900
O 3.87998400 0.66145100 0.52212200
H -3.33933000 3.36386800 3.09872700
C -2.39875800 3.91549100 3.00992900
Al -1.41648400 3.47442500 1.36494100
H -2.63399700 4.97854500 3.10694800
H -1.80094000 3.64757700 3.88637700
O -2.63520500 3.27049600 -0.02050800
C 0.00263500 4.68434700 0.69487000
H -0.36898000 5.32686000 -0.11017600
H 0.35559300 5.34402900 1.49291400
H 0.88813200 4.19044500 0.28674900
O -3.46097000 -1.90861200 -0.44021300
Al -4.48658500 -0.74353000 0.60843400
C -6.17392700 -0.20372200 -0.24598000
C -4.64951900 -1.56794600 2.39297100
H -6.86530900 -1.04444900 -0.35480200
H -6.66649300 0.49934600 0.43515900
H -6.09771200 0.28821300 -1.21540900
H -4.95652800 -0.83129300 3.14104300
H -5.42459200 -2.34151400 2.38781200
H -3.73963000 -2.03809500 2.77632900
H 5.53095900 2.71295400 2.51970900
C 6.34325700 2.22519500 1.97467300
Al 5.68306100 0.80379100 0.80706100
H 7.04494200 1.84987300 2.72333000
H 6.85990100 3.00358300 1.40525400
O 3.53468900 0.85920300 -2.17723900
C 6.56706600 -1.02980700 1.04617000
H 7.30939800 -0.64686700 0.32986600
H 7.21185800 -1.30177100 1.88931600
H 6.22501800 -1.94823600 0.55647400
H 5.31982200 1.64350200 -4.42854300
C 6.22856100 1.50859000 -3.82589700
Al 5.29470400 0.41997400 -2.37508100
H 6.67005300 2.51245500 -3.90073000
H 6.88711900 0.84088700 -4.38465500
O 6.05223800 1.20732300 -0.92797300
C 5.58949500 -1.51062500 -2.45571900
H 5.47164700 -1.93053900 -3.45597100
H 6.61327700 -1.72364900 -2.13266700
H 4.91979800 -2.07005000 -1.79310500
Al -4.16432900 -3.07309700 -1.61263700
C -2.88485500 -4.05927900 -2.71089900
H -3.07560800 -3.90672500 -3.77570000
H -1.85229800 -3.75369400 -2.52137800
H -2.94497100 -5.13407900 -2.51842300
Al 2.73874300 -3.62398500 1.67313200
C 2.57517400 -4.32665600 3.49836500
H 2.72798700 -3.57696700 4.27855500
H 1.59241500 -4.77260200 3.67611900
H 3.31557300 -5.11616800 3.65425300
C 3.51319000 -4.73965200 0.25344200
H 4.41811700 -5.20732300 0.65597500
H 2.86507100 -5.54940600 -0.08923100
H 3.81986100 -4.16828200 -0.62754400
Al 7.31748900 2.13394600 -1.83097700
C 8.96189900 1.08883900 -2.01534800
H 8.75550100 0.03548100 -2.22502000
H 9.59942700 1.46354300 -2.81998300
H 9.55887700 1.12495200 -1.09903500
C 7.30229400 4.08379700 -1.71867800
H 8.14599800 4.49628200 -2.27899500
H 6.38971200 4.53585900 -2.10968600
H 7.40862600 4.42895400 -0.68668400
Al -3.83328400 4.53767100 -0.40601100
C -4.04809300 5.03018800 -2.28120100
H -3.14362700 4.80395000 -2.85197600
H -4.86994300 4.49272900 -2.75903300
H -4.24563100 6.09846000 -2.39270700
C -3.41590800 6.29663700 0.65192300
C -5.52522200 3.70238200 0.55592300
Al -5.43722400 5.73029100 1.25581500
H -5.15155200 3.03968200 1.34011100
H -6.58540600 3.89087700 0.77053300
H -5.60669600 3.10114900 -0.35888400
H -3.54632700 7.13888900 -0.02859900
H -2.35719200 6.01063000 0.59167700
H -3.45417300 6.68760800 1.67678300
C -6.53179900 6.85388900 0.08274400
H -7.59913100 6.70077400 0.26268900
H -6.33082400 7.91606200 0.24584600
H -6.34767400 6.64864000 -0.97521900
C -5.64744000 5.64183900 3.19391500
H -5.34719500 6.58023600 3.66849300
H -6.69941600 5.48515600 3.44842400
H -5.07072700 4.84332000 3.66148100
Al 5.06048600 -1.61249000 2.68195500
C 4.67379300 -0.03732300 3.78282100
H 4.07898900 0.73250400 3.28318900
H 4.07782700 -0.38338900 4.63474300
H 5.56170000 0.44804700 4.19257200
C 5.92460800 -3.23996500 3.33283900
H 6.01211100 -3.99583100 2.54638800
H 6.93242600 -3.04840700 3.71031300
H 5.35596100 -3.68950300 4.15017500
O 3.64651200 -1.99395500 1.63337400
C -5.32172700 -4.30860000 -0.35822500
C -5.54564200 -2.10828800 -2.84716600
Al -6.64634400 -3.76047500 -1.96436400
H -5.57612900 -3.74401400 0.54086500
H -4.36471900 -4.80857900 -0.16158600
H -6.00180100 -5.17026600 -0.39022400
H -5.00102800 -1.19206600 -2.58858700
H -6.57175400 -1.71795900 -2.84661700
H -5.29058200 -2.36660800 -3.87559600
C -6.54082500 -5.11171400 -3.37638900
H -5.50572500 -5.34101100 -3.64407600
H -7.01727200 -6.04931700 -3.07880600
H -7.04161300 -4.77440300 -4.28779700
C -8.29797900 -3.21165500 -1.06884000
H -8.14678300 -2.95127800 -0.01901600
H -8.77266600 -2.35185200 -1.54826200
H -9.02152300 -4.03086000 -1.09770900
C -2.54377800 -4.68781200 1.91766100
C -1.87086300 -4.19712400 3.19687400
C -2.68628300 -6.20929900 1.95202300
H -3.55185400 -4.25657000 1.89209200
H -1.84745700 -3.10670700 3.25268000
H -2.38998900 -4.55968500 4.08626500
H -0.83799000 -4.55784400 3.23913600
H -3.19319900 -6.58203400 1.05841000
H -1.69817900 -6.67629800 1.98904800
H -3.25145500 -6.54016000 2.82625700
183
Table S1 Entry 5
Al -0.14019600 1.58035300 1.40944500
Al 3.00317000 1.23698900 0.45177300
Al -0.84731500 1.24581400 -1.69835900
Al -2.75278900 -0.96264200 -0.87745400
O -1.30078100 -0.49311000 -1.81212200
O -1.31967300 1.52255000 0.04887700
O 1.41367200 0.70320000 1.06724100
O 0.94627200 1.34501300 -1.76917500
C 0.03723900 3.31170100 2.29546100
H 1.00685400 3.72323000 1.98186700
H -0.70943100 4.02540000 1.92434300
C 4.22017900 1.25896100 1.98935100
H 3.77018900 1.90134000 2.75411600
H 4.26532800 0.25907500 2.43078400
H 5.24902500 1.59190300 1.85097700
C -1.81129900 2.37351500 -2.96460400
H -1.28861500 3.30350700 -3.19790500
H -1.97165300 1.84018800 -3.90576600
H -2.80173500 2.65193900 -2.58826500
Al -0.36934100 -1.96052500 -2.32824000
O 0.59562900 -2.11714100 0.88397300
C -0.42402100 -2.33563100 -4.22991900
H -1.42597300 -2.19279800 -4.63900000
H 0.24564700 -1.65032800 -4.75711700
H -0.10968500 -3.35216100 -4.47366800
Al 0.94103900 -0.77441200 2.03076100
O -2.24288500 -1.50876700 0.75829700
C 1.99073200 -1.22675900 3.60488000
H 2.99510700 -1.59545900 3.39072800
H 2.10073500 -0.34556300 4.24230500
H 1.48891000 -2.00054800 4.19242100
H 2.66641300 -0.98599400 -4.50329800
C 2.54827900 0.01998500 -4.09601000
Al 2.07420200 -0.02286900 -2.20530000
H 1.77838500 0.53099700 -4.68111700
H 3.48435500 0.55583000 -4.27090700
O 1.29238700 -1.58856500 -1.70386500
O 3.35439300 0.14452800 -0.93802000
Al 1.80772700 -2.66848200 -0.34987200
C 1.67760900 -4.56516500 -0.82560900
H 0.73327300 -4.81008500 -1.31704000
H 2.47459900 -4.83011200 -1.52800600
H 1.76295300 -5.23141300 0.03839300
Al -1.04461000 -2.88685900 0.65596200
O -1.19013300 -3.09156600 -1.14556600
C -1.19964700 -4.31784600 1.96264300
H -0.70261700 -4.01899300 2.89138400
H -2.22451900 -4.59348400 2.20702400
H -0.68933500 -5.21849400 1.60781400
H -3.28662600 -1.07742800 4.64064800
C -2.66133300 -1.62350600 3.92787600
Al -2.28127900 -0.57680800 2.32782800
H -3.16590700 -2.56548400 3.70619700
H -1.72913100 -1.86157400 4.44816100
O -0.62580700 0.09318600 2.34904800
H -3.83186000 4.01659300 1.29136900
C -3.68873100 3.59394600 0.29304400
Al -3.08353100 1.75445700 0.39682000
H -2.95263000 4.21645000 -0.22120100
H -4.63762800 3.69377800 -0.23895900
O -3.76222500 0.50065300 -0.75772000
H 3.55588000 2.83770200 -3.43751700
C 2.62793500 3.41386300 -3.37413600
Al 1.63423300 3.06314800 -1.71432500
H 2.88803300 4.46669400 -3.51187000
H 2.02618000 3.12477000 -4.24106100
O 2.85112800 2.86135900 -0.32655500
C 0.26784600 4.34608600 -1.07071300
H 0.63965600 4.93124400 -0.22291100
H 0.00449400 5.05474800 -1.86189300
H -0.67087000 3.90279200 -0.73039500
O 3.46192600 -2.30588400 0.30316700
Al 4.53153800 -1.24954500 -0.81560600
C 6.25160100 -0.75937300 0.00100600
C 4.61120900 -2.17514200 -2.55787600
H 6.91002900 -1.62499300 0.11790100
H 6.76410600 -0.08769300 -0.69671700
H 6.20450100 -0.24824400 0.96249600
H 4.85876900 -1.48358200 -3.36799700
H 5.40400500 -2.92996700 -2.55127900
H 3.69037200 -2.68695500 -2.85654200
H -5.34078900 2.52065300 -2.83547300
C -6.16926900 2.09678900 -2.26205300
Al -5.56081800 0.70522000 -1.03204700
H -6.89341600 1.71807300 -2.98725100
H -6.64552600 2.92398400 -1.72744900
O -3.39062400 0.80221500 1.92830100
C -6.51765500 -1.10209800 -1.17682800
H -7.23940700 -0.65428800 -0.47709200
H -7.18002900 -1.39333600 -1.99981000
H -6.20623000 -2.00649900 -0.64255400
H -5.07809600 1.82637400 4.12722900
C -6.01088500 1.69171600 3.56144900
Al -5.16590200 0.46505000 2.16768300
H -6.40702100 2.71688200 3.58032400
H -6.68065000 1.09360400 4.18224200
O -5.89822100 1.20793600 0.68373000
C -5.55580000 -1.43988900 2.36118800
H -5.44678700 -1.80932400 3.38210300
H -6.59180700 -1.62091800 2.05849000
H -4.92061900 -2.06601300 1.72463200
Al 4.11677800 -3.50272800 1.46930600
C 2.79011600 -4.40020800 2.58685400
H 2.99559100 -4.24540900 3.64873500
H 1.77551700 -4.03814200 2.40038400
H 2.78788600 -5.47901300 2.40855800
Al -2.81306300 -3.87595500 -1.69865400
C -2.66949600 -4.71452400 -3.46626600
H -2.81842500 -4.02874300 -4.30336600
H -1.69023200 -5.18037500 -3.60913900
H -3.41755200 -5.50678000 -3.55869400
C -3.64686000 -4.85516700 -0.21286200
H -4.58331800 -5.28158300 -0.58890200
H -3.05511600 -5.68742500 0.17423600
H -3.91180500 -4.21622200 0.63465700
Al -7.10745200 2.24148700 1.54953700
C -8.79087200 1.28110100 1.82264700
H -8.62582700 0.23328200 2.08888200
H -9.39375400 1.72888300 2.61665100
H -9.40562200 1.29171000 0.91757100
C -7.01762200 4.17939800 1.32032700
H -7.83870700 4.65572700 1.86342500
H -6.08419000 4.61848000 1.67514200
H -7.12339900 4.46737800 0.27091600
Al 4.07926200 4.10738000 0.02645700
C 4.30953600 4.63315300 1.89110600
H 3.41404400 4.40330100 2.47442000
H 5.14287100 4.11226800 2.36772800
H 4.49466200 5.70526000 1.98574200
C 3.70119200 5.84530900 -1.07750000
C 5.75032300 3.20636600 -0.91313500
Al 5.70944200 5.21629800 -1.66653200
H 5.35809800 2.53094700 -1.67706100
H 6.81402500 3.36280700 -1.13588400
H 5.81960900 2.62983800 0.01843400
H 3.85768200 6.70658400 -0.42688200
H 2.63591100 5.58885400 -0.99840400
H 3.74086000 6.19915200 -2.11562500
C 6.82970400 6.34472300 -0.52273700
H 7.89326200 6.15636200 -0.69112800
H 6.65939900 7.40646700 -0.71994600
H 6.63405300 6.17778400 0.53995500
C 5.91343200 5.07150500 -3.60180200
H 5.63455000 6.00358800 -4.10116500
H 6.96068000 4.88259900 -3.85389900
H 5.31660600 4.27448000 -4.04617100
Al -5.05387700 -1.81521000 -2.80186500
C -4.61421800 -0.30913400 -3.97669000
H -3.98752500 0.45934700 -3.51558500
H -4.03489700 -0.71843800 -4.81198000
H -5.48434000 0.19043600 -4.40676200
C -5.98753300 -3.43681700 -3.36580900
H -6.13089100 -4.13167100 -2.53273600
H -6.97594300 -3.22016600 -3.77938400
H -5.42686500 -3.97013900 -4.13713600
O -3.64266100 -2.20672400 -1.75428200
C 5.15554300 -4.81819900 0.18990800
C 5.58110700 -2.61414000 2.65605000
Al 6.56121000 -4.33467700 1.74346600
H 5.41083600 -4.27809800 -0.72356200
H 4.16341800 -5.25982600 0.03348800
H 5.78352100 -5.71894500 0.20820000
H 5.08258400 -1.66650600 2.41676800
H 6.62854500 -2.28765700 2.61832500
H 5.34773600 -2.85784600 3.69318900
C 6.42391400 -5.66272600 3.17456500
H 5.38635100 -5.82782600 3.47810200
H 6.83402500 -6.62991900 2.87294000
H 6.97320400 -5.34661700 4.06535500
C 8.21104400 -3.88153100 0.79360700
H 8.04002000 -3.61407100 -0.25139700
H 8.75027500 -3.05041900 1.25489800
H 8.88655400 -4.74126600 0.80089200
C -0.03204800 3.26226200 3.83150500
C -1.44665300 2.91780900 4.29620900
C 0.41405900 4.58626600 4.45126300
H 0.64191600 2.47632700 4.19568300
H -1.77037800 1.94589300 3.91714400
H -1.51321600 2.89172200 5.38560900
H -2.15238000 3.67146200 3.93290000
H 1.43568800 4.83465600 4.15753900
H -0.23770600 5.39573700 4.11080200
H 0.37227800 4.55374500 5.54244700
183
Table S1 Entry 6
Al 0.10002100 1.57614700 -1.79580200
Al -3.00972800 1.38084000 -0.75424200
Al 0.84281300 1.81346300 1.31063100
Al 2.77253600 -0.46329600 0.87090100
O 1.30915900 0.12171600 1.71473700
O 1.29458500 1.79301000 -0.46585200
O -1.42449200 0.73924000 -1.27706000
O -0.94817200 1.90785800 1.37881000
C -0.11826100 3.12802700 -2.94282900
H -0.39929500 2.84132700 -3.95863400
H -0.91002800 3.77121300 -2.54840500
H 0.78583200 3.73930200 -3.00269400
C -4.23058700 1.12601200 -2.26746300
H -3.80351400 1.66457500 -3.12039400
H -4.22902500 0.07162600 -2.55693300
H -5.27263200 1.43366100 -2.18033500
C 1.80383100 3.14950100 2.35736700
H 1.26653700 4.09604800 2.44194500
H 1.98248700 2.78089900 3.37130000
H 2.78513200 3.37848600 1.92823600
Al 0.42118300 -1.26885700 2.46934600
O -0.56585400 -2.01559900 -0.65220200
C 0.51188300 -1.36470800 4.40419300
H 1.51880600 -1.14502800 4.76567100
H -0.16325800 -0.62981500 4.85038800
H 0.23120600 -2.34681200 4.79018100
Al -0.93243400 -0.86893400 -1.99586000
O 2.27126500 -1.29725500 -0.64311700
C -1.98839400 -1.55896400 -3.47766900
H -2.98260300 -1.91581600 -3.20400400
H -2.12147400 -0.77228100 -4.22504700
H -1.47772500 -2.39439300 -3.96452000
H -2.55290100 0.02977800 4.50605400
C -2.44835400 0.95566900 3.93761400
Al -2.03455800 0.61171600 2.06345800
H -1.66053100 1.55122500 4.40810200
H -3.37835900 1.51740700 4.05357100
O -1.24504600 -1.00905800 1.79898100
O -3.34605600 0.56667800 0.81831700
Al -1.78346000 -2.31293300 0.66622900
C -1.72818200 -4.05485100 1.55962000
H -0.75005500 -4.27720400 1.99336600
H -2.44473400 -4.03472700 2.38838200
H -1.98669800 -4.90624700 0.92468700
Al 1.11062000 -2.67895900 -0.30978600
O 1.26459500 -2.57432400 1.49582400
C 1.29479100 -4.29601800 -1.39024200
H 0.97645400 -3.99237700 -2.39929300
H 2.32927900 -4.63420500 -1.49980300
H 3.36728700 -1.52402300 -4.51603200
C 2.71428500 -1.94251500 -3.74461000
Al 2.29202700 -0.64606000 -2.35048300
H 3.20692800 -2.83376400 -3.35095400
H 1.79959100 -2.26621500 -4.24918200
O 0.61682800 -0.03792900 -2.46969000
H 3.73561100 4.11379800 -2.10588600
C 3.62432000 3.84129800 -1.05305700
Al 3.05316400 1.99866500 -0.85430800
H 2.88868300 4.52150400 -0.61699600
H 4.58322700 4.03479900 -0.56683300
O 3.75194000 0.97570200 0.49717400
H -3.58311200 3.58861400 2.79968100
C -2.67254000 4.17157800 2.63277300
Al -1.66906100 3.58023000 1.04854200
H -2.96252700 5.22500400 2.59715800
H -2.05915000 4.04733800 3.53050300
O -2.87339900 3.12427000 -0.28805800
C -0.31990000 4.76970400 0.21840800
H -0.72675200 5.29497700 -0.65175700
H 0.01501300 5.53419900 0.92527400
H 0.57942400 4.26428100 -0.14273600
O -3.44569400 -2.04477800 -0.02291400
Al -4.50068200 -0.84031600 0.95577500
C -6.24776000 -0.50598000 0.11798100
C -4.51283600 -1.46793600 2.82753800
H -6.89708100 -1.38583200 0.14182600
H -6.75547500 0.25519400 0.72072500
H -6.22565900 -0.13976100 -0.90870300
H -4.79674500 -0.66204600 3.51050000
H -5.25430100 -2.26049500 2.96683800
H -3.55920300 -1.86207800 3.19235800
H 5.30127000 3.39041100 2.14999200
C 6.13730000 2.86003400 1.68671300
Al 5.54583500 1.25927600 0.73350300
H 6.84385600 2.62601600 2.48639600
H 6.63003100 3.56710700 1.01256600
O 3.37480700 0.80439700 -2.20228600
C 6.52066500 -0.48138200 1.19864000
H 7.24447200 -0.16171800 0.43360600
H 7.18209800 -0.62209200 2.06124400
H 6.21040600 -1.46658500 0.83264200
H 5.08468000 1.42690600 -4.55972000
C 6.00606900 1.42418200 -3.96110400
Al 5.15865000 0.45670300 -2.37682800
H 6.37884100 2.43853900 -4.16156700
H 6.70196000 0.73868500 -4.44856200
O 5.87412800 1.45824500 -1.04519100
C 5.58880100 -1.44325200 -2.23203200
H 5.49444400 -1.99035900 -3.17125800
H 6.62719700 -1.54235200 -1.90038300
H 4.96696000 -1.96306900 -1.49529000
Al -4.16486900 -3.39243900 -0.96616400
C -2.89867900 -4.48836700 -1.96978700
H -3.24176200 -4.62324700 -2.99885400
H -1.90779600 -4.03068700 -2.02348500
H -2.77631800 -5.48401000 -1.53444600
Al 2.93133700 -3.19446500 2.14031500
C 2.78538200 -3.86026600 3.97749800
H 2.84626200 -3.08229400 4.74148500
H 1.83513600 -4.38099100 4.13035300
H 3.58300200 -4.58013700 4.17942300
C 3.93591000 -4.19714600 0.77705500
H 4.96237200 -4.26435700 1.15869600
H 3.60496100 -5.21629600 0.58052400
H 3.99962100 -3.67689300 -0.18323300
Al 7.07165100 2.34633700 -2.07220100
C 8.77732300 1.39070400 -2.15686800
H 8.63681400 0.30877900 -2.23209500
H 9.38089200 1.70257000 -3.01287600
H 9.38032200 1.57687200 -1.26297600
C 6.93662900 4.29098400 -2.19787100
H 7.74672700 4.67992000 -2.82122200
H 5.99344100 4.63584100 -2.62400400
H 7.03408100 4.76783000 -1.21887500
Al -4.14807800 4.25620100 -0.82040300
C -4.41654100 4.46920200 -2.74066300
H -3.50855800 4.21650400 -3.29449600
H -5.21273000 3.82538000 -3.12057400
H -4.67806600 5.49874500 -2.99444200
C -3.81913400 6.16368600 -0.01979900
C -5.77795800 3.47081800 0.28150200
Al -5.79921000 5.57775000 0.69184900
H -5.35248300 2.94036500 1.13661700
H -6.84291100 3.62854100 0.49750700
H -5.84232900 2.74944300 -0.54314200
H -4.00248200 6.89671600 -0.80627700
H -2.74711100 5.92841900 -0.05870000
H -3.86807300 6.68863200 0.94285600
C -6.96751700 6.46291500 -0.60744700
H -8.02251000 6.27938100 -0.38755500
H -6.82485000 7.54679100 -0.60006500
H -6.78371800 6.11931200 -1.62894800
C -5.98753000 5.75229600 2.62658700
H -5.71463100 6.75628600 2.96348100
H -7.03141200 5.59883600 2.91428100
H -5.38022300 5.04494400 3.19192900
Al 5.06850000 -0.89097300 2.94427600
C 4.61493300 0.80517800 3.81328400
H 4.00512300 1.48039900 3.20755000
H 4.01507100 0.55687000 4.69610000
H 5.48082500 1.36968900 4.16428400
C 6.02368600 -2.35585600 3.81636300
H 6.22307300 -3.18503400 3.13142300
H 6.98671500 -2.02952700 4.21812300
H 5.44900000 -2.76121100 4.65284100
O 3.66951600 -1.49121600 1.98620100
C -5.24083200 -4.43158700 0.51396000
C -5.62140300 -2.67504300 -2.28174600
Al -6.61755900 -4.22596100 -1.13366000
H -5.56993000 -3.74523400 1.29596300
H -4.24609400 -4.78761400 0.81148300
H -5.83258500 -5.34984600 0.62322700
H -5.08821800 -1.72086000 -2.18515100
H -6.65527500 -2.30699500 -2.29089300
H -5.39987800 -3.07451300 -3.27201400
C -6.46302500 -5.78396500 -2.30819600
H -5.42187200 -6.02224500 -2.54107200
H -6.90921600 -6.67407300 -1.85708100
H -6.97628100 -5.61716800 -3.25902200
C -8.29053600 -3.63510000 -0.30648500
H -8.15561400 -3.25845800 0.70965100
H -8.78677100 -2.84633500 -0.87754400
H -8.98887000 -4.47437600 -0.25046400
C 0.40930300 -5.47285300 -0.93997500
C 0.95326700 -6.15026900 0.31510500
C 0.23197500 -6.49919000 -2.05776600
H -0.58261600 -5.08594200 -0.69607600
H 1.11587800 -5.43488100 1.12552200
H 0.26162100 -6.91344100 0.67851400
H 1.90916800 -6.63556200 0.10282000
H -0.23776800 -6.04531500 -2.93294800
H 1.20427000 -6.89579600 -2.36301700
H -0.39055300 -7.33801000 -1.73550900
183
Table S1 Entry 7
Al 0.11882400 1.38672300 -1.72603400
Al -3.01497800 1.30679700 -0.70668800
Al 0.83482700 1.35016900 1.38667200
Al 2.60966600 -1.07536200 0.82045100
O 1.17579300 -0.39843300 1.64748800
O 1.32840900 1.48851200 -0.38584200
O -1.45362300 0.61794500 -1.23638700
O -0.95139000 1.54740200 1.49123900
C -0.13411100 2.92059100 -2.89182200
H -0.94201100 2.67989700 -3.59018200
H -0.42900000 3.81695600 -2.34103300
H 0.74380300 3.17373500 -3.48919100
C -4.21687800 1.22416300 -2.25481000
H -3.73260700 1.76719400 -3.07362700
H -4.29893100 0.18773000 -2.59450300
H -5.23193600 1.61133000 -2.16729000
C 1.90540200 2.49935200 2.54424000
H 1.52431800 3.51897200 2.62510600
H 1.94697500 2.08035900 3.55397700
H 2.94189100 2.57008100 2.19493100
Al 0.18422200 -1.74458700 2.35437700
O -0.80756900 -2.21170600 -0.80353200
C 0.28135500 -1.87668500 4.28661000
H 1.30715400 -1.75744800 4.64144300
H -0.31531700 -1.07996800 4.73962300
H -0.09350700 -2.82652200 4.67215100
Al -1.07567900 -0.96387500 -2.06774300
O 2.06767500 -1.75845800 -0.75122300
C -2.15567200 -1.50036800 -3.59419400
H -3.17286300 -1.80706300 -3.34534300
H -2.23226700 -0.67405200 -4.30564300
H -1.69105000 -2.34309800 -4.11378100
H -2.73857800 -0.43789500 4.44427500
C -2.59610600 0.52288400 3.94546300
Al -2.14765500 0.28407500 2.06292900
H -1.80396300 1.06105700 4.47355500
H -3.51333200 1.10078900 4.07979200
O -1.46424200 -1.36510000 1.71236100
O -3.43043800 0.39505200 0.79243300
Al -2.04480900 -2.55315800 0.48139200
C -2.02988400 -4.39357100 1.15312000
H -1.10286200 -4.63939300 1.67596000
H -2.84329200 -4.53835900 1.87141100
H -2.15077100 -5.13971600 0.36157900
Al 0.78792400 -3.04357100 -0.50396600
O 0.91558000 -3.05644100 1.31025100
C 0.85104300 -4.61180000 -1.64990200
H 0.37802800 -4.37829100 -2.60946900
H 1.85530300 -4.98028200 -1.85437500
H 0.27878200 -5.43319700 -1.20789200
H 3.10106000 -1.78761600 -4.65312700
C 2.43343200 -2.20379600 -3.89314800
Al 2.14956800 -0.97950200 -2.40242900
H 2.85534600 -3.15970700 -3.57820300
H 1.48169800 -2.41035800 -4.39118200
O 0.53593600 -0.21962600 -2.47225700
H 4.57849500 3.28465800 -1.73064100
C 4.11051200 3.17824800 -0.74202700
Al 3.11607100 1.49725600 -0.71864300
H 4.95541000 3.01735600 -0.06223000
O 3.70451500 0.29976100 0.55295400
H -3.56510300 3.24184400 2.98967000
C -2.62015400 3.78471000 2.89552700
Al -1.59896200 3.27297300 1.29511000
H -2.85426800 4.85242600 2.92603800
H -2.04649000 3.56581400 3.80088600
O -2.79319700 2.99520500 -0.09891900
C -0.18111500 4.45482500 0.58893600
H -0.54862500 5.08924800 -0.22453900
H 0.21366800 5.12193500 1.36079000
H 0.67645900 3.92207000 0.17301700
O -3.67844600 -2.15767400 -0.20502800
Al -4.67991600 -0.93964700 0.80841100
C -6.37418000 -0.43532300 -0.05333400
C -4.79446700 -1.68583200 2.63283800
H -7.07879800 -1.27073500 -0.09716300
H -6.84959400 0.32250100 0.57929800
H -6.29872800 -0.01486400 -1.05632900
H -4.99871300 -0.90689400 3.37266900
H -5.62404600 -2.39644200 2.70407700
H -3.89719600 -2.21215000 2.97502500
H 5.48565600 2.40711900 2.40502700
C 6.26630500 1.80310600 1.93427600
Al 5.51655400 0.37512200 0.82724400
H 6.89121500 1.41129900 2.74000500
H 6.88600400 2.48524900 1.34411100
O 3.34597500 0.36347800 -2.14158800
C 6.31420700 -1.48470100 1.17288600
H 7.08103100 -1.16099500 0.45349500
H 6.94513900 -1.76600500 2.02409600
H 5.92396000 -2.39919300 0.71382300
H 5.13352100 1.05782400 -4.40811700
C 6.04618800 0.85964700 -3.82982400
Al 5.09245500 -0.14271800 -2.33036800
H 6.56393800 1.82384600 -3.93249200
H 6.63607500 0.13674300 -4.39672700
O 5.91867800 0.64894100 -0.92362900
C 5.31232200 -2.08586800 -2.34473200
H 5.18498100 -2.53602800 -3.33051200
H 6.32699800 -2.32130700 -2.00859900
H 4.62232300 -2.60007000 -1.66692500
Al -4.40799100 -3.42594500 -1.24466600
C -3.14061900 -4.50593200 -2.26569100
H -3.34553000 -4.45056500 -3.33750800
H -2.10602000 -4.18395600 -2.12034000
H -3.19690400 -5.55904000 -1.97683000
Al 2.47638900 -3.88282800 1.96112900
C 2.26002100 -4.54387300 3.79511900
H 2.44123200 -3.79572800 4.56976100
H 1.25051500 -4.93219200 3.95944600
H 2.95388800 -5.37020800 3.97242200
C 3.26494400 -5.04687600 0.58790000
H 4.18023000 -5.47519000 1.01104800
H 2.63511300 -5.88647800 0.28611600
H 3.56017500 -4.51273700 -0.32000600
Al 7.23543700 1.45096100 -1.87317500
C 8.77967800 0.26672900 -2.08201700
H 8.48347600 -0.77287800 -2.24636100
H 9.40993600 0.56464400 -2.92388700
H 9.41632900 0.28539000 -1.19224100
C 7.41093600 3.39816400 -1.78767300
H 8.42754700 3.69408200 -2.05938000
H 6.72547500 3.92496200 -2.45517100
H 7.21671800 3.77998700 -0.78213300
Al -3.98883800 4.23586900 -0.56982800
C -4.17445600 4.60530900 -2.47547000
H -3.25754700 4.34115800 -3.00946900
H -4.98675900 4.03582500 -2.93202700
H -4.36941400 5.66333700 -2.66304000
C -3.59070400 6.05390900 0.39046600
C -5.69193400 3.45450000 0.42136700
Al -5.61870700 5.51819000 1.00008900
H -5.31767200 2.83116300 1.23694600
H -6.75231400 3.65086000 0.62856000
H -5.77435400 2.81038700 -0.46307400
H -3.70226500 6.84910100 -0.34757000
H -2.53150700 5.76568300 0.38268300
H -3.65886800 6.51422700 1.38479700
C -6.69602800 6.56651500 -0.25547200
H -7.76599600 6.42078200 -0.08541000
H -6.50037800 7.63720600 -0.15299300
H -6.49273000 6.29872700 -1.29583900
C -5.85495200 5.54734300 2.93729200
H -5.55702100 6.51115100 3.35949500
H -6.91086900 5.40974900 3.18650000
H -5.28813300 4.77578300 3.45921000
Al 4.82939500 -1.86569000 2.87344700
C 4.48792600 -0.21413900 3.87149900
H 3.94633100 0.55394900 3.31270000
H 3.84671300 -0.48910600 4.71676100
H 5.38224500 0.25162300 4.28890500
C 5.62667900 -3.47780400 3.64003800
H 5.71767700 -4.27845600 2.89962700
H 6.62825700 -3.29005600 4.03620600
H 5.02446300 -3.86799200 4.46379600
O 3.39656800 -2.26460800 1.85804600
C -5.51323400 -4.54856000 0.15640400
C -5.82508600 -2.57729900 -2.51515800
Al -6.89571400 -4.14271800 -1.44030700
H -5.72498700 -3.90597800 1.01285000
H -4.55021800 -5.03632000 0.35210400
H -6.19841500 -5.40368000 0.22975900
H -5.27898600 -1.63758000 -2.36546200
H -6.85438800 -2.19546000 -2.51580600
H -5.60455800 -2.93215200 -3.52264500
C -6.83684200 -5.61095600 -2.73298700
H -5.81087700 -5.86204000 -3.01630300
H -7.29877100 -6.51964000 -2.33865600
H -7.37057200 -5.35402700 -3.65183100
C -8.51376400 -3.50630000 -0.54257400
H -8.32259000 -3.13625600 0.46703100
H -9.01339000 -2.70368300 -1.09082000
H -9.23204700 -4.32610500 -0.45590000
C 3.43826400 4.50928600 -0.37585900
C 2.54873000 4.99485500 -1.51406700
C 4.48656300 5.56836300 -0.03515800
H 2.81161600 4.36538200 0.51087300
H 1.80896200 4.24176100 -1.78755600
H 2.00997400 5.90468300 -1.24191800
H 3.15544200 5.20775600 -2.39952000
H 5.10305900 5.25214400 0.80934800
H 5.14941300 5.73077200 -0.89020800
H 4.02113500 6.52300700 0.22068300
183
Table S1 Entry 8
Al 0.22584100 1.74187800 -1.80725100
Al -2.94239600 1.46115000 -0.87217600
Al 0.86491000 1.45916900 1.33545600
Al 2.77017900 -0.76952100 0.59648400
O 1.30525700 -0.28010000 1.50441600
O 1.36538000 1.69532300 -0.41084000
O -1.34673900 0.91656000 -1.45705700
O -0.92775600 1.58594500 1.40251600
C 0.15311600 3.44713500 -2.73407000
H 0.00388800 3.31476600 -3.80776100
H -0.68139200 4.04349200 -2.35486800
H 1.05815600 4.04273900 -2.58938500
C -4.14275900 1.46069400 -2.42231700
H -3.68010300 2.07490700 -3.20174700
H -4.20164900 0.44703200 -2.83167200
H -5.16744200 1.81127300 -2.29758700
C 1.82921700 2.60920500 2.58249100
H 1.31645100 3.55164100 2.78512600
H 1.97173500 2.10014200 3.53997700
H 2.82761400 2.86497300 2.21140500
Al 0.38704400 -1.74701100 2.05652500
O -0.57885000 -1.90073900 -1.12126500
C 0.62609700 -2.23152600 3.93303700
H 1.56993200 -1.76475300 4.24739000
H 0.80271600 -3.30940100 4.00342100
Al -0.88782200 -0.61396500 -2.34198300
O 2.27845400 -1.33982300 -1.03609100
C -1.93886300 -1.13572400 -3.89300000
H -2.93984200 -1.49796900 -3.65214000
H -2.05729500 -0.28480200 -4.56840500
H -1.43933800 -1.93420200 -4.44853900
H -3.01842900 -0.47945100 4.13264600
C -2.81546600 0.47308400 3.64271400
Al -2.09248100 0.25369100 1.84432200
H -2.15501400 1.05571200 4.28862500
H -3.76362500 1.01591000 3.58724100
O -1.29089200 -1.34141800 1.46968200
O -3.30870500 0.36432700 0.50753200
Al -1.80083500 -2.43447200 0.11046800
C -1.66666600 -4.31070600 0.66298700
H -0.75517400 -4.51993700 1.22765700
H -2.50622800 -4.56261000 1.31933000
H -1.68277600 -5.01125200 -0.17813100
Al 1.05507500 -2.69592100 -0.92174100
O 1.20892000 -2.89216200 0.87606500
C 1.15518200 -4.11412800 -2.24971600
H 0.64314200 -3.79806200 -3.16467500
H 2.16877000 -4.40521600 -2.52039100
H 0.63633300 -5.00985200 -1.89434500
H 3.40329200 -1.02144600 -4.90795300
C 2.77085700 -1.54478100 -4.18502200
Al 2.35319600 -0.44936700 -2.62774900
H 3.28030000 -2.47241900 -3.91824000
H 1.84987600 -1.81439200 -4.70982600
O 0.69605100 0.21456300 -2.68667100
H 3.93157600 4.15618200 -1.64822600
C 3.74838300 3.75677700 -0.64711700
Al 3.13691600 1.91793600 -0.72829400
H 3.00013500 4.39639100 -0.17315900
H 4.67847300 3.86187400 -0.08364800
O 3.78886600 0.68577400 0.46195800
H -3.49583500 3.28789900 3.04040500
C -2.53739600 3.80085400 2.92831400
Al -1.57637900 3.31986300 1.28202600
H -2.72731900 4.87438300 3.01027300
H -1.93658700 3.52554000 3.80049300
O -2.79635300 3.09041300 -0.09896400
C -0.18106800 4.55476400 0.60696200
H -0.56537500 5.18696100 -0.20040500
H 0.14806100 5.22442300 1.40722600
H 0.71996100 4.08548100 0.20596900
O -3.44786200 -2.12871900 -0.58657100
Al -4.54386900 -0.97880400 0.40476300
C -6.21229300 -0.45093000 -0.49500000
C -4.78647000 -1.82948300 2.16784200
H -6.92589100 -1.27890400 -0.52600700
H -6.67832700 0.31737400 0.13327700
H -6.13676200 -0.04006500 -1.50047600
H -5.05322600 -1.10278600 2.93938900
H -5.61931000 -2.53940300 2.11897900
H -3.92120900 -2.38403100 2.54420200
H 5.35138200 2.72722200 2.54106200
C 6.18216600 2.30244700 1.97175400
Al 5.58399500 0.89187100 0.75801900
H 6.90973800 1.93693700 2.70039900
H 6.65256400 3.12664700 1.42740900
O 3.45833900 0.94022800 -2.24258200
C 6.53761300 -0.91180000 0.94264200
H 7.25983800 -0.48229100 0.23198900
H 7.19619300 -1.17883200 1.77623900
H 6.22958600 -1.83067300 0.43132000
H 5.21180400 1.90707200 -4.44511300
C 6.12384400 1.79346300 -3.84297500
Al 5.23889600 0.59890600 -2.44527900
H 6.51282500 2.82116200 -3.87216800
H 6.81822000 1.18501000 -4.42544800
O 5.94137900 1.36987400 -0.96098700
C 5.64143700 -1.30680200 -2.59423900
H 5.54585800 -1.69956200 -3.60768800
H 6.67537900 -1.47376500 -2.27654900
H 5.00463300 -1.92349100 -1.95051600
Al -4.06859200 -3.39309400 -1.69781000
C -2.72296900 -4.28948400 -2.79182200
H -2.92539600 -4.16248900 -3.85793000
H -1.71844800 -3.89912000 -2.60908400
H -2.69525500 -5.36363300 -2.58985900
Al 2.85016500 -3.67610500 1.38262200
C 2.83374500 -4.65297500 3.08290000
H 2.93951100 -4.02299100 3.96852400
H 1.91542500 -5.23418600 3.20700700
H 3.66473400 -5.36421000 3.08611900
C 3.68250800 -4.54823000 -0.17249700
H 4.66448600 -4.90256700 0.16217000
H 3.14787900 -5.42118300 -0.55277100
H 3.86518100 -3.87775300 -1.01695100
Al 7.17396400 2.38279000 -1.81725000
C 8.86026200 1.41202500 -2.02998700
H 8.69901900 0.35969600 -2.28013100
H 9.48512900 1.84286700 -2.81630700
H 9.45122100 1.43859500 -1.10945400
C 7.08941000 4.32525200 -1.62908300
H 7.92796000 4.78537600 -2.15933900
H 6.16897800 4.76399200 -2.01653100
H 7.16982700 4.63278100 -0.58296700
Al -4.01585400 4.33640000 -0.48819300
C -4.23117200 4.82028700 -2.36571500
H -3.32613500 4.59475100 -2.93569900
H -5.05094000 4.27821700 -2.84192600
H -4.43244300 5.88741700 -2.48138200
C -3.64430000 6.10566900 0.56710600
C -5.68886000 3.46125100 0.47027400
Al -5.65784700 5.49547500 1.15748100
H -5.30572100 2.81774900 1.26602800
H -6.75731000 3.61980400 0.66624800
H -5.73681400 2.84813800 -0.43955200
H -3.78620400 6.94195300 -0.11839400
H -2.57882500 5.84271400 0.52065500
H -3.70325300 6.49967100 1.58993300
C -6.76953000 6.58195700 -0.03414500
H -7.83428200 6.40527300 0.13941600
H -6.59486800 7.65001100 0.12063600
H -6.57273400 6.37148200 -1.08880000
C -5.87844100 5.42244500 3.09445400
H -5.73209800 6.41048700 3.53991500
H -6.89668800 5.11343700 3.34669500
H -5.19185000 4.73635300 3.59104200
Al 5.05007500 -1.59575100 2.56357400
C 4.60065700 -0.06721000 3.70582900
H 3.96339900 0.68305200 3.22915700
H 4.03139200 -0.46242000 4.55461700
H 5.46781900 0.45185100 4.11837300
C 5.99477500 -3.19716700 3.16532500
H 6.11645000 -3.92442600 2.35669700
H 6.99386000 -2.96345800 3.54252100
H 5.45647100 -3.70084700 3.97118900
O 3.65075700 -1.99877400 1.50507300
C -5.05142700 -4.70282100 -0.36895600
C -5.55370300 -2.57997800 -2.91159300
Al -6.52517400 -4.22656400 -1.86076700
H -5.19008700 -4.14031400 0.55632000
H -4.08389600 -5.21362700 -0.29955200
H -5.74246500 -5.55498100 -0.31468200
H -5.04523900 -1.61947700 -2.75865600
H -6.59932700 -2.24718500 -2.87639800
H -5.34476800 -2.90579800 -3.93127400
C -6.49789800 -5.61445800 -3.23987400
H -5.47990500 -5.81878000 -3.58405000
H -6.91618000 -6.55788400 -2.88022400
H -7.08029400 -5.31963900 -4.11669600
C -8.09598700 -3.68074500 -0.83142900
H -7.83849700 -3.27751200 0.15057300
H -8.69903700 -2.92719000 -1.34391100
H -8.74353400 -4.54623300 -0.66543800
C -0.49078200 -1.87688700 4.92602200
C -0.01634900 -2.02669600 6.37108500
C -1.70540000 -2.76833400 4.67732400
H -0.79523400 -0.83484400 4.78374600
H 0.82820300 -1.36676400 6.57820200
H -0.81393300 -1.79236500 7.08005100
H 0.30929500 -3.05482900 6.55300600
H -2.04550400 -2.69187800 3.64213300
H -1.44329100 -3.81342300 4.86650400
H -2.54193300 -2.50720700 5.32919600
183
Table S1 Entry 9
Al 0.15238300 1.45823100 -1.86099300
Al -2.97222200 1.17542300 -0.86686700
Al 0.88141400 1.47266700 1.27046500
Al 2.78880900 -0.79382200 0.66348100
O 1.34619600 -0.24996800 1.58942000
O 1.33674600 1.54771300 -0.50495800
O -1.38234100 0.59381900 -1.43023300
O -0.91302000 1.61925200 1.31105500
C -0.00651100 3.09631800 -2.89408700
H -0.24156600 2.88782600 -3.94024400
H -0.80837800 3.72084600 -2.49162400
H 0.90670300 3.69676600 -2.86741900
C -4.19952300 0.92695000 -2.37664500
H -3.75033900 1.42369600 -3.24285600
H -4.23422100 -0.13531200 -2.63214400
H -5.23105600 1.27060900 -2.30361100
C 1.87967400 2.72557700 2.38366400
H 1.38987100 3.69563000 2.48615400
H 2.01213000 2.31750400 3.38978400
H 2.88159300 2.91287300 1.98299200
Al 0.43629400 -1.70137100 2.20144400
O -0.54272900 -2.15811000 -0.97601700
C 0.40520900 -2.20430200 4.07653200
H 1.21103900 -1.76309600 4.66734300
H -0.54093100 -1.89198100 4.52203000
H 0.47510100 -3.28803000 4.18373100
Al -0.89576400 -0.95392500 -2.26372300
O 2.28761900 -1.48686700 -0.92053600
C -1.96291900 -1.59279600 -3.75893300
H -2.94820500 -1.96424400 -3.47005400
H -2.11921000 -0.79122300 -4.48485100
H -1.45608300 -2.41385100 -4.27344200
H -2.53783600 -0.60061300 4.19394800
C -2.25567500 0.40879800 3.87317000
Al -1.98591000 0.27994600 1.93102800
H -3.11171200 1.03990800 4.14032900
O -1.21391600 -1.32898600 1.54287000
O -3.30176900 0.30858300 0.68394100
Al -1.74186800 -2.55263800 0.32712800
C -1.58827400 -4.38017500 1.02092400
H -0.63505500 -4.55849600 1.52407600
H -2.37209100 -4.56959600 1.76121800
H -1.67653400 -5.14342500 0.24148300
Al 1.11402300 -2.87380800 -0.69784800
O 1.28978400 -2.90132100 1.10815000
C 1.25671800 -4.40949900 -1.88143800
H 0.73820800 -4.19241000 -2.82121800
H 2.27527600 -4.70845600 -2.12299500
H 0.75308300 -5.27447400 -1.43834000
H 3.38492400 -1.46349900 -4.80535100
C 2.74870700 -1.93095500 -4.04819100
Al 2.32896400 -0.72211800 -2.57736500
H 3.25595700 -2.83687100 -3.71163500
H 1.82975400 -2.23737600 -4.55603000
O 0.65825400 -0.09700600 -2.67084600
H 3.80786800 3.98263900 -1.95742400
C 3.67129500 3.63819000 -0.92896200
Al 3.09644600 1.78640100 -0.87430400
H 2.92868100 4.29013400 -0.46301500
H 4.61950700 3.79372300 -0.40883800
O 3.78579700 0.65973100 0.39631400
H -3.32412400 3.08286600 2.97308800
C -2.81587800 3.90999600 2.46765100
Al -1.64372100 3.30296100 1.00614700
H -3.59831800 4.57802900 2.09889100
H -2.27242900 4.46353700 3.23609100
O -2.80136600 2.90916300 -0.39208200
C -0.22499400 4.50625000 0.32457200
H -0.56227000 5.11859200 -0.51700900
H 0.09729900 5.19751500 1.10874500
H 0.67349600 3.99715000 -0.03202200
O -3.41730300 -2.26699500 -0.30908300
Al -4.46532000 -1.10538300 0.72653800
C -6.21155500 -0.72033900 -0.09083800
C -4.50372700 -1.84347500 2.55760000
H -6.86940700 -1.59402300 -0.07368400
H -6.70325200 0.03486600 0.53247300
H -6.19973000 -0.33665400 -1.11066000
H -4.68127700 -1.06368100 3.30382800
H -5.33500600 -2.54893700 2.65790500
H -3.59751400 -2.37478800 2.86694900
H 5.33230400 2.92088700 2.26200600
C 6.16740900 2.43538000 1.75055300
Al 5.57662000 0.92446300 0.66063900
H 6.87552300 2.12900300 2.52416500
H 6.65923600 3.20078500 1.14275900
O 3.41969700 0.70546600 -2.31476700
C 6.57846400 -0.83499200 0.98967600
H 7.26538700 -0.45172400 0.22016200
H 7.26259200 -0.99249200 1.83028400
H 6.29831900 -1.81105800 0.57799900
H 5.15284900 1.48307900 -4.61079400
C 6.06835900 1.43416600 -4.00525100
Al 5.20234800 0.36251500 -2.49994200
H 6.44775300 2.45797300 -4.13195900
H 6.76610100 0.78041400 -4.53205200
O 5.90967000 1.26604300 -1.09557900
C 5.62393000 -1.54519200 -2.48314700
H 5.51934500 -2.02924900 -3.45529600
H 6.66450400 -1.67107300 -2.16773400
H 5.00440300 -2.10812800 -1.77628400
Al -4.09867200 -3.60904300 -1.29073400
C -2.79782800 -4.61105500 -2.34925100
H -3.04031700 -4.57574600 -3.41407400
H -1.78107600 -4.22406400 -2.23998500
H -2.77809400 -5.66376500 -2.05419200
Al 2.93472100 -3.61838100 1.69649900
C 2.89735700 -4.37004600 3.50658700
H 2.88827400 -3.62609700 4.30643700
H 2.02588000 -5.01368300 3.65636000
H 3.78236000 -4.99627800 3.65011500
C 3.77270100 -4.65900400 0.25404500
H 4.74827700 -4.98959500 0.62833900
H 3.22791700 -5.55843400 -0.04048200
H 3.96721200 -4.07861300 -0.65237100
Al 7.11641100 2.22205400 -2.04748200
C 8.82257500 1.27226800 -2.18068100
H 8.68327300 0.19903100 -2.33827900
H 9.43834100 1.64620400 -3.00244700
H 9.41306400 1.39036400 -1.26701600
C 6.98383000 4.17079800 -2.03417400
H 7.80233200 4.60378800 -2.61602600
H 6.04643300 4.54669600 -2.44654200
H 7.06738200 4.57400400 -1.02133400
Al -3.99583300 4.08142800 -1.01967200
C -4.13985600 4.24140200 -2.95897200
H -3.24501500 3.85634200 -3.45454000
H -4.99167900 3.68348100 -3.35460700
H -4.26013800 5.28303200 -3.26453300
C -3.63648600 6.00909300 -0.27290300
C -5.71336400 3.42324200 0.02042100
Al -5.69601800 5.55946600 0.27396400
H -5.34933300 2.94678600 0.93407300
H -6.78071700 3.63162300 0.17189200
H -5.76334200 2.64713600 -0.75314200
H -3.73840600 6.75154600 -1.06521700
H -2.58545800 5.68783900 -0.29854600
H -3.65654400 6.52887400 0.69216100
C -6.73025300 6.38690000 -1.16848900
H -7.80405900 6.23957300 -1.02610200
H -6.56033100 7.46607900 -1.21129500
H -6.47217500 5.97954600 -2.14943300
C -6.03575100 5.85644000 2.17681200
H -5.48928000 6.72032500 2.56424600
H -7.09858300 6.05764500 2.33633900
H -5.76552500 5.00176300 2.79962100
Al 5.11118300 -1.40794300 2.65323500
C 4.61370500 0.19195300 3.67194200
H 3.99529900 0.90981700 3.12665900
H 4.00848900 -0.15448200 4.51776600
H 5.46186900 0.73816400 4.08902300
C 6.08524200 -2.92843300 3.40129900
H 6.20466100 -3.73768500 2.67447700
H 7.08625600 -2.64610500 3.73783900
H 5.56222900 -3.34616900 4.26465500
O 3.71727500 -1.93183400 1.64008500
C -5.05359000 -4.78573800 0.17515500
C -5.62486700 -2.90071700 -2.51889900
Al -6.53920800 -4.49781800 -1.35386600
H -5.23747300 -4.14348900 1.03857700
H -4.06332500 -5.23650300 0.31190800
H -5.70055400 -5.66439700 0.30152700
H -5.12249800 -1.92933700 -2.43247400
H -6.67128600 -2.57222500 -2.47389700
H -5.43771400 -3.27916600 -3.52445200
C -6.45308600 -5.99193900 -2.61496300
H -5.42897600 -6.18180100 -2.94856300
H -6.83133400 -6.91904900 -2.17691400
H -7.05069100 -5.79364300 -3.50866100
C -8.14462900 -3.93840700 -0.38507000
H -7.92290900 -3.53496500 0.60543000
H -8.72054200 -3.17972000 -0.92075900
H -8.80578800 -4.79771100 -0.24350000
C -1.03517800 0.86184100 4.70837600
C -1.17005700 0.40207800 6.16113400
C -0.83837700 2.37451200 4.68160200
H -0.11810900 0.40762500 4.30606700
H -1.27616400 -0.68119900 6.23313900
H -0.30298300 0.69955900 6.75564900
H -2.05983200 0.85538600 6.60746600
H -0.66785500 2.74667100 3.67256600
H -1.72481400 2.87691200 5.07768300
H 0.01954000 2.66505400 5.29170500
183
Table S1 Entry 10
Al 0.17868500 1.57780600 -1.53073600
Al -2.92591500 1.26009100 -0.44939600
Al 1.05992600 1.39033300 1.55763800
Al 2.98368500 -0.79685600 0.73363800
O 1.56913900 -0.32569100 1.72263200
O 1.42366700 1.61033400 -0.22339200
O -1.34501700 0.69337600 -1.09763000
O -0.72878300 1.43685100 1.71808800
C -0.01230900 3.27185100 -2.45928600
H -0.37843100 3.13657900 -3.47950300
H -0.72781700 3.91028000 -1.93519800
H 0.92915700 3.82552200 -2.51106600
C -4.08891100 1.05692000 -2.04880900
H -3.41913000 1.41177100 -2.84848700
H -3.98973100 -0.03985400 -2.12944800
C 2.05362700 2.59111400 2.73185800
H 1.47502800 3.46141100 3.04806500
H 2.37106900 2.06287900 3.63495000
H 2.96171300 2.97368600 2.25308600
Al 0.69469200 -1.78606800 2.34077300
O -0.40812000 -2.10394200 -0.80722300
C 0.82789300 -2.08508900 4.25196700
H 1.83607700 -1.89320500 4.62370700
H 0.14979200 -1.40393100 4.77399000
H 0.55666900 -3.10172300 4.54283600
Al -0.86104000 -0.82726400 -1.99461600
O 2.41288700 -1.41565900 -0.85438500
C -1.94921900 -1.44871000 -3.48411400
H -2.90732000 -1.87901000 -3.18573700
H -2.16457300 -0.62861100 -4.17321300
H -1.41608400 -2.22323800 -4.04324700
H -2.34764200 -0.82697600 4.55383900
C -2.25685900 0.16873000 4.11540400
Al -1.83038600 0.07094500 2.21451200
H -1.47298500 0.70300800 4.65996700
H -3.19227000 0.69883000 4.30776400
O -1.00644000 -1.49027300 1.77739400
O -3.15449000 0.16140800 0.97330100
Al -1.52978900 -2.65575700 0.50564900
C -1.27221800 -4.51615100 1.07286500
H -0.30164600 -4.67311800 1.54814600
H -2.03056800 -4.79221500 1.81204600
H -1.33588700 -5.23492600 0.25020800
Al 1.26296400 -2.81886500 -0.63349100
O 1.50392200 -2.93809300 1.16672700
C 1.39765800 -4.30279900 -1.88196300
H 0.84999000 -4.05815800 -2.79800400
H 2.41796700 -4.56036800 -2.16260600
H 0.93154100 -5.20084600 -1.46521500
H 3.26654800 -1.14643500 -4.78794900
C 2.68268300 -1.66680500 -4.02313300
Al 2.34065400 -0.55064900 -2.46135000
H 3.21893600 -2.58376800 -3.77238000
H 1.73771700 -1.95522800 -4.49236400
O 0.66569000 0.06510500 -2.42356100
H 3.83915300 4.10790600 -1.68705500
C 3.72548100 3.73238500 -0.66657400
Al 3.16246300 1.87608700 -0.66538300
H 2.98780700 4.36548700 -0.16795900
H 4.68349700 3.87830800 -0.16185000
O 3.93481400 0.69298100 0.50495800
H -3.39771700 2.93992400 3.35278500
C -2.45168000 3.49000800 3.31938500
Al -1.45301100 3.12851700 1.66292500
H -2.68607400 4.54841600 3.46002900
H -1.88022600 3.17632900 4.19732500
O -2.68864800 2.89230300 0.29623400
C -0.13840300 4.43953800 0.96048000
H -0.56860300 5.05399900 0.16171600
H 0.19615300 5.12434900 1.74535200
H 0.76389700 3.99939600 0.52866800
O -3.23108500 -2.41911800 -0.07078400
Al -4.28858400 -1.27812600 0.97564000
C -6.02377200 -0.86151300 0.15461900
C -4.32726500 -2.09719500 2.77165200
H -6.74931900 -1.66310000 0.31399400
H -6.43093800 0.02335800 0.65738000
H -6.00673700 -0.63790500 -0.91016500
H -4.57042300 -1.37210200 3.55234700
H -5.11697900 -2.85568700 2.80624000
H -3.39874500 -2.59008200 3.07933500
H 5.53016800 2.85440200 2.40995400
C 6.35209200 2.42219300 1.83305700
Al 5.73577900 0.96317100 0.68821500
H 7.10410500 2.09252200 2.55367000
H 6.79432800 3.23365900 1.24751300
O 3.42681300 0.87579200 -2.17453400
C 6.76585300 -0.80211300 0.85954800
H 7.43388900 -0.35876100 0.10587400
H 7.47787100 -1.02931100 1.66101000
H 6.46786700 -1.74134800 0.38055000
H 5.01474900 1.82999300 -4.50108700
C 5.96624500 1.74957100 -3.95758400
Al 5.20045400 0.57389400 -2.47530100
H 6.33194300 2.78300700 -4.03968600
H 6.63369100 1.13881600 -4.56849000
O 5.97685900 1.40164400 -1.06067100
C 5.63506200 -1.32723600 -2.60131200
H 5.48637400 -1.74667100 -3.59761400
H 6.69000800 -1.46511800 -2.34466100
H 5.05116800 -1.94018300 -1.90565600
Al -3.86282500 -3.78853700 -1.04829700
C -2.57063900 -4.62597400 -2.24893600
H -2.86582100 -4.50936000 -3.29447600
H -1.57278300 -4.19033200 -2.14923000
H -2.47837000 -5.69749900 -2.05262800
Al 3.16875200 -3.66143900 1.67663600
C 3.13249200 -4.40835400 3.49064400
H 3.30095200 -3.67613400 4.28367000
H 2.17516900 -4.89205500 3.70496400
H 3.90658400 -5.17477100 3.58657900
C 3.94867800 -4.70096900 0.20280700
H 4.90814100 -5.09648600 0.55354200
H 3.35204200 -5.55831800 -0.11609500
H 4.16334000 -4.09952500 -0.68538200
Al 7.12348500 2.42281500 -2.01925800
C 8.82121500 1.49401500 -2.31259900
H 8.67557000 0.43118400 -2.52524100
H 9.38315300 1.92043800 -3.14732600
H 9.46734600 1.56187600 -1.43211800
C 6.99049100 4.36602600 -1.87230100
H 7.77775100 4.83902900 -2.46597600
H 6.03313900 4.76591200 -2.20917800
H 7.12722500 4.70166900 -0.84073900
Al -3.70667000 4.29563000 -0.13253200
C -3.36918800 5.02571400 -1.90794300
H -3.15971100 4.25063700 -2.64731200
H -4.18921900 5.63878500 -2.28838800
H -2.48454200 5.66869000 -1.85214800
C -3.44528600 5.97969600 1.10894100
C -5.54169900 3.46084900 0.49538100
Al -5.51392400 5.41365800 1.38597200
H -5.37234400 2.80714400 1.35524600
H -6.61601600 3.67364300 0.43236500
H -5.40118200 2.83052900 -0.39026200
H -3.45769100 6.84846100 0.44893900
H -2.39525800 5.67896200 1.20410100
H -3.63987500 6.33520600 2.12995900
C -6.45114400 6.66965100 0.21209000
H -7.53223900 6.50912400 0.22925400
H -6.27746000 7.70616900 0.51277300
H -6.12558900 6.57748200 -0.82787600
C -5.94137700 5.09742600 3.26330500
H -5.96163400 6.03354300 3.82772000
H -6.93172400 4.64557400 3.36600200
H -5.22568900 4.43523300 3.75406200
Al 5.40564300 -1.50190600 2.57128100
C 4.97197900 0.03370400 3.70924000
H 4.31750600 0.77381300 3.24089400
H 4.42585800 -0.35625300 4.57558200
H 5.84500600 0.56425100 4.09398100
C 6.41708600 -3.07041800 3.15131500
H 6.53556400 -3.79859000 2.34316900
H 7.41977900 -2.80747400 3.49838200
H 5.91690500 -3.58319200 3.97635200
O 3.95973600 -1.97544700 1.60845700
C -4.62609800 -5.10458300 0.40808800
C -5.49577100 -3.14330300 -2.16518400
Al -6.28027600 -4.74507300 -0.92569500
H -4.61839000 -4.50572800 1.32128800
H -3.67515000 -5.64507200 0.35365300
H -5.32770900 -5.92688000 0.60498200
H -4.93832100 -2.19632300 -2.16993400
H -6.51595100 -2.76923400 -2.01670000
H -5.42314700 -3.55612800 -3.17197600
C -6.36508600 -6.22200700 -2.20646400
H -5.38580500 -6.42093200 -2.65169200
H -6.70756800 -7.15021100 -1.74238100
H -7.05232600 -6.00201700 -3.02758400
C -7.73529600 -4.17478500 0.25003200
H -7.37379900 -3.69833700 1.16425300
H -8.42334700 -3.47561300 -0.23134200
H -8.32538400 -5.04490300 0.55126200
C -5.53206800 1.41135300 -2.47125400
C -6.02967500 0.42589500 -3.53319000
C -5.65855800 2.82000500 -3.05223300
H -6.20695400 1.33672500 -1.61327900
H -6.04886500 -0.59756300 -3.15782400
H -7.03751200 0.67845300 -3.86987900
H -5.36465900 0.44739100 -4.40130400
H -5.42983100 3.60827800 -2.33860100
H -4.97871800 2.94213200 -3.89995100
H -6.67502500 2.99092500 -3.41225700
183
Table S1 Entry 11
Al 0.03323000 1.93276000 -1.66108100
Al -3.07778700 1.46898500 -0.65100400
Al 0.78826400 1.59037700 1.43309400
Al 2.75959200 -0.54384100 0.57505600
O 1.29461400 -0.13306900 1.50946600
O 1.23222800 1.91334000 -0.31573600
O -1.48011500 0.99935600 -1.29851500
O -1.00525300 1.62004600 1.53885900
C -0.20228900 3.66513300 -2.50636600
H -0.48243100 3.56530100 -3.55729500
H -0.99909700 4.21876800 -2.00163600
H 0.69600900 4.28556800 -2.45428400
C -4.31689600 1.47058800 -2.17091400
H -3.90742000 2.15257000 -2.92384000
H -4.32185500 0.48124400 -2.63762800
H -5.35768300 1.75246500 -2.01122000
C 1.73475700 2.72305200 2.70791700
H 1.20109700 3.64398700 2.94974900
H 1.89950700 2.18225200 3.64425500
H 2.72270800 3.01591500 2.33651300
Al 0.43983300 -1.64152900 2.04039800
O -0.56389100 -1.79406900 -1.15993400
C 0.59414100 -1.92776800 3.95498500
H 1.63117600 -1.80917900 4.27765900
H 0.00809000 -1.16146300 4.47207800
H 0.24197000 -2.89827100 4.30666800
Al -0.96828700 -0.45132200 -2.28574500
O 2.25484300 -1.09445000 -1.06029200
C -2.02136500 -0.91981500 -3.85251800
H -3.00963100 -1.32532200 -3.63051200
H -2.16918300 -0.03493700 -4.47686300
H -1.50132000 -1.66879200 -4.45607700
H -2.55222500 -0.81340300 4.27465600
C -2.52163400 0.20147700 3.87280700
Al -2.07228700 0.20247600 1.97536400
H -1.78812800 0.77028800 4.45089500
H -3.49586300 0.65795700 4.06362700
O -1.24727300 -1.33493700 1.44887200
O -3.37288500 0.34388500 0.72625400
Al -1.74329300 -2.40663900 0.07879400
C -1.54737000 -4.30713300 0.50815300
H -0.57374200 -4.53497700 0.94687100
H -2.30059200 -4.60899700 1.24339900
H -1.65485900 -4.95886900 -0.36444000
Al 1.10244500 -2.51359000 -0.96057500
O 1.27528900 -2.73844800 0.83549200
C 1.28344200 -3.94933400 -2.25855800
H 0.75069400 -3.68554000 -3.17782400
H 2.31236500 -4.18578300 -2.52558900
H 0.82021100 -4.86543500 -1.87768800
H 3.24251200 -0.63008200 -4.94171900
C 2.63840000 -1.18374400 -4.21722900
Al 2.24234200 -0.14016900 -2.61893500
H 3.17089800 -2.10872200 -3.98840600
H 1.70927400 -1.45570500 -4.72643100
O 0.56542300 0.47331100 -2.61406700
H 3.63490600 4.51294400 -1.52224800
C 3.53796100 4.05131300 -0.53608200
Al 2.98721800 2.19687100 -0.67175300
H 2.79662600 4.62873600 0.02192300
H 4.49854700 4.16770700 -0.02923100
O 3.71673100 0.95330600 0.46210200
H -3.62779400 2.95208400 3.29313700
C -2.73915200 3.58505500 3.21399500
Al -1.75970700 3.31177000 1.53123300
H -3.05967600 4.61807100 3.37215400
H -2.09952700 3.32413400 4.06266600
O -2.98397800 3.08663100 0.15332200
C -0.44886100 4.66206000 0.91173200
H -0.89036900 5.33489500 0.16927100
H -0.10968000 5.28480000 1.74444600
H 0.44996900 4.25772100 0.43887200
O -3.41684800 -2.08766200 -0.54854700
Al -4.50476000 -1.08662200 0.60184100
C -6.25354600 -0.64557100 -0.18120100
C -4.52073700 -2.03918100 2.33147100
H -6.88174200 -1.53230900 -0.30583200
H -6.78081900 -0.00526300 0.53471400
H -6.23693400 -0.11647100 -1.13401600
H -4.78358400 -1.37084700 3.15610300
H -5.28082900 -2.82684900 2.32561800
H -3.57431100 -2.51573800 2.60766500
H 5.25038800 3.02304200 2.53654500
C 6.08667400 2.61715700 1.96150600
Al 5.50894000 1.21173500 0.73224400
H 6.82084900 2.25540500 2.68525400
H 6.54289700 3.45478200 1.42555500
O 3.31260100 1.27151100 -2.21789700
C 6.51154000 -0.57119600 0.86939800
H 7.23540100 -0.09673400 0.18951300
H 7.17288200 -0.87009800 1.69123200
H 6.21794100 -1.46936500 0.31502000
H 4.98912300 2.32866100 -4.43606200
C 5.91820800 2.22747000 -3.85823200
Al 5.09738300 0.98134300 -2.46634700
H 6.28131900 3.26467500 -3.87812500
H 6.61280600 1.64702900 -4.46846600
O 5.82252300 1.73020400 -0.98267400
C 5.53696400 -0.91027000 -2.67655800
H 5.42972400 -1.27740600 -3.69846700
H 6.58053900 -1.06229700 -2.38369600
H 4.92624800 -1.55785600 -2.03811400
Al -4.04948700 -3.28794100 -1.72342200
C -2.71237400 -4.12766700 -2.87271900
H -2.93276300 -3.95698400 -3.92911200
H -1.70576400 -3.74314700 -2.68799400
H -2.68015200 -5.20935000 -2.71601600
Al 2.94631800 -3.46164300 1.33317500
C 2.75169800 -4.44528000 3.02674400
H 2.76755400 -3.78696700 3.90187400
H 3.61852300 -5.11057100 3.14117200
C 3.86830500 -4.27622200 -0.20253300
H 4.86218300 -4.57442900 0.15160000
H 3.39652300 -5.17453000 -0.60525700
H 4.03030600 -3.58378400 -1.03394900
Al 6.99595600 2.80601500 -1.84553600
C 8.71136700 1.90552600 -2.12180100
H 8.58229900 0.85330500 -2.39048300
H 9.29837700 2.37591300 -2.91460200
H 9.32547300 1.93513600 -1.21670100
C 6.83494800 4.73878000 -1.61237200
H 7.63108700 5.24756200 -2.16313600
H 5.88142300 5.14088700 -1.95769700
H 6.93955500 5.03014900 -0.56380700
Al -4.29646100 4.26312100 -0.13396200
C -4.60050300 4.83152600 -1.97482400
H -3.69359700 4.71622400 -2.57432300
H -5.38330700 4.24872300 -2.46487100
H -4.89387200 5.88232400 -2.02490100
C -4.00374400 5.99088100 1.01166400
C -5.88376000 3.23059800 0.81548300
Al -5.95118500 5.21585300 1.62986500
H -5.42376700 2.55288400 1.53864800
H -6.94601900 3.31139700 1.08163300
H -5.95303100 2.68622800 -0.13516900
H -4.21724400 6.85065500 0.37555600
H -2.92587800 5.79878900 0.92585100
H -4.05863100 6.32882000 2.05455400
C -7.16771600 6.30182100 0.54487300
H -8.21320400 6.05042600 0.74174500
H -7.05087600 7.36746800 0.75917700
H -6.99701100 6.16676800 -0.52656900
C -6.10307500 5.00537400 3.56414900
H -5.84324300 5.93017300 4.08680200
H -7.13777100 4.77430000 3.83258300
H -5.47068800 4.21560600 3.97046500
Al 5.08009600 -1.31884600 2.51100700
C 4.60687000 0.17833800 3.68277400
H 3.96147800 0.93064600 3.22144900
H 4.03993300 -0.24172900 4.52105800
H 5.46652800 0.69918000 4.10867000
C 6.04091800 -2.91962500 3.08773200
H 6.24726200 -3.59690700 2.25364300
H 6.99979400 -2.67883500 3.55417000
H 5.46000300 -3.48209900 3.82337000
O 3.68400800 -1.75563900 1.46328900
C -5.03751900 -4.65023800 -0.45374900
C -5.55330300 -2.42465100 -2.88141000
Al -6.46960100 -4.18956700 -1.99092000
H -5.31069400 -4.13207500 0.46715500
H -4.02959300 -5.05706400 -0.30366300
H -5.63190300 -5.57314600 -0.48401900
H -5.08040700 -1.46704900 -2.63005600
H -6.60947000 -2.12990200 -2.82868600
H -5.32268300 -2.64321900 -3.92476300
C -6.30236800 -5.49128300 -3.44292900
H -5.26344100 -5.61602100 -3.76061900
H -6.67556600 -6.47633600 -3.15131700
H -6.87269300 -5.18127000 -4.32260200
C -8.12650400 -3.80608800 -1.02274000
H -7.95781500 -3.55461000 0.02658600
H -8.69290000 -2.98234700 -1.46435400
H -8.77603300 -4.68536700 -1.04418500
C 1.47763000 -5.30914500 3.05669000
C 1.32689600 -6.04734200 4.38585200
C 1.45511800 -6.30061600 1.89297500
H 0.60654600 -4.65272600 2.94327200
H 1.31309600 -5.34439100 5.22130000
H 0.40714400 -6.63675400 4.41838700
H 2.17075100 -6.72677400 4.53521700
H 1.45112600 -5.79339300 0.92279900
H 2.33973500 -6.94318200 1.92396000
H 0.56914700 -6.93805900 1.93058300
183
Table S1 Entry 12
Al 0.20093900 1.06809000 -2.08515500
Al -2.95252800 0.87949200 -1.10399500
Al 0.83892700 1.59300500 1.01706600
Al 2.83875700 -0.67804200 0.84196100
O 1.34819200 -0.03336300 1.59394300
O 1.34425500 1.41928200 -0.73692200
O -1.33029000 0.26333600 -1.53602600
O -0.95808600 1.64454200 1.04833400
C 0.02818900 2.47701600 -3.41270200
H 0.01204600 2.06595000 -4.42453500
H -0.90786000 3.02284300 -3.26495200
H 0.83610800 3.21061200 -3.35740900
C -4.14225400 0.45244500 -2.60253300
H -3.70830600 0.89315200 -3.50618900
H -4.14616500 -0.62864500 -2.76962300
H -5.18392700 0.77077400 -2.55414200
C 1.72449600 3.06181100 1.94598300
H 1.17385300 4.00314400 1.88012100
H 1.84614100 2.82671600 3.00726200
H 2.72736600 3.25168500 1.54859800
Al 0.45445300 -1.34879800 2.46534500
O -0.42416200 -2.38013300 -0.60531000
C 0.47860600 -1.20478600 4.39902500
H 1.46611900 -0.92259300 4.76889000
H -0.22303600 -0.42832700 4.71659200
H 0.19054900 -2.13079000 4.90014700
Al -0.78837500 -1.40043000 -2.06898700
O 2.38835500 -1.64906700 -0.60189600
C -1.79385700 -2.28373500 -3.48031600
H -2.79040900 -2.61663900 -3.18613900
H -1.91905500 -1.60264700 -4.32596100
H -1.25943200 -3.16674100 -3.84122100
H -2.63992300 -0.03790700 4.25080100
C -2.60225800 0.85084900 3.61749400
Al -2.05066700 0.39042100 1.80338000
H -1.91770800 1.56477600 4.08296100
H -3.59691700 1.30318000 3.63743300
O -1.20192600 -1.21910800 1.73956500
O -3.30215900 0.16917900 0.51592900
Al -1.64806700 -2.63573300 0.71053100
C -1.46369500 -4.33445800 1.67041800
H -0.53072000 -4.39830500 2.23497600
H -2.27694000 -4.44512800 2.39496300
H -1.48943400 -5.20579800 1.00858500
Al 1.23492600 -2.99759700 -0.15924800
O 1.34303700 -2.71677300 1.63500300
C 1.46638300 -4.71378700 -1.04193400
H 0.99917300 -4.67852700 -2.03168300
H 2.50367500 -5.01791100 -1.17387500
H 0.95717200 -5.50370700 -0.48124200
H 3.55307700 -2.23363300 -4.41953300
C 2.90584100 -2.58512300 -3.61071200
Al 2.43635000 -1.16314700 -2.36219200
H 3.41702100 -3.41761200 -3.12397900
H 2.00272900 -2.98304200 -4.08222100
O 0.75882900 -0.59505300 -2.58450400
H 3.75412300 3.63516800 -2.52138500
C 3.64873400 3.45093900 -1.44892800
Al 3.11079700 1.62113700 -1.09634100
H 2.90028400 4.15180400 -1.07118000
H 4.60361500 3.70388700 -0.98290700
O 3.79878000 0.74190700 0.35874400
H -3.45773900 3.19070900 2.30628300
C -2.74329100 3.97577100 2.02020700
Al -1.68617000 3.26662200 0.51409300
H -3.36813100 4.82627100 1.72251000
O -2.87913500 2.65628300 -0.77380600
C -0.35335300 4.34329100 -0.48928100
H -0.75339100 4.62887900 -1.46800600
H -0.10082400 5.26979300 0.03272700
H 0.59418700 3.84168900 -0.69796600
O -3.29615800 -2.52480800 -0.04183800
Al -4.42986200 -1.25375900 0.74062900
C -6.14553500 -1.05721900 -0.20001200
C -4.53123900 -1.71311600 2.65843300
H -6.77423600 -1.94554400 -0.08995500
H -6.69235700 -0.24333100 0.28933000
H -6.09598500 -0.81741800 -1.26185500
H -4.83391700 -0.85583800 3.26545600
H -5.29349500 -2.48204100 2.82066200
H -3.60168800 -2.09207000 3.09600700
H 5.24157800 3.32077000 1.82974700
C 6.10369000 2.78050500 1.42999200
Al 5.57995800 1.08726800 0.60660000
H 6.79922900 2.63761300 2.26026300
H 6.58967800 3.44334400 0.70773000
O 3.49015000 0.31576000 -2.32177400
C 6.59485800 -0.57199300 1.25046400
H 7.32412900 -0.30197000 0.47189000
H 7.23895500 -0.60188600 2.13657700
H 6.33074900 -1.59899500 0.97521600
H 5.25524700 0.70974500 -4.68701600
C 6.15948500 0.79097600 -4.06803500
Al 5.28190700 -0.01785900 -2.41317100
H 6.52054000 1.78436100 -4.36920900
H 6.88021900 0.07004600 -4.45866500
O 5.94736800 1.12756900 -1.17495200
C 5.72878100 -1.88862600 -2.06718000
H 5.66182700 -2.52496200 -2.95110600
H 6.76060200 -1.94218300 -1.70606800
H 5.09416900 -2.34207500 -1.29780700
Al -3.87736400 -4.01282200 -0.85992300
C -2.49271800 -5.11175900 -1.69018400
H -2.67917000 -5.24577900 -2.75838500
H -1.49708100 -4.67117900 -1.59155500
H -2.45398100 -6.10663400 -1.23814600
Al 2.97445100 -3.26814000 2.40087100
C 2.81238300 -3.62233100 4.32362200
H 2.90854000 -2.73731800 4.95647600
H 1.84853000 -4.08017600 4.56437600
H 3.58815000 -4.32830000 4.63290900
C 3.87835700 -4.56995000 1.23940200
H 4.82032500 -4.84242600 1.72795500
H 3.32597700 -5.49858000 1.08055100
H 4.14024500 -4.16906100 0.25594700
Al 7.15019600 1.93238900 -2.26268000
C 8.88007200 1.01934700 -2.20223300
H 8.76764700 -0.06796500 -2.16752100
H 9.50053800 1.25640600 -3.07006400
H 9.45239500 1.31331800 -1.31719000
C 6.96826000 3.84864000 -2.59456800
H 7.78112900 4.19424800 -3.23940200
H 6.02564000 4.11974200 -3.07235500
H 7.03107500 4.42690100 -1.66876600
Al -4.14586400 3.72034500 -1.44658900
C -4.38852200 3.72474800 -3.38222600
H -3.46622100 3.44117400 -3.89600900
H -5.16098500 3.02335300 -3.70436400
H -4.67217300 4.71502000 -3.74505200
C -3.83101800 5.70882700 -0.86489200
C -5.78406200 3.04978200 -0.29020200
Al -5.80920100 5.18937500 -0.08922900
H -5.36484900 2.61426700 0.61998400
H -6.85101600 3.22723400 -0.10145100
H -5.83786600 2.24613200 -1.03647000
H -4.00731000 6.33774000 -1.73829300
H -2.75690400 5.47711100 -0.85796300
H -3.89497700 6.35090000 0.02324100
C -6.97640200 5.94825500 -1.46642300
H -8.03149300 5.78094400 -1.23457200
H -6.83765800 7.02896500 -1.55609000
H -6.78719300 5.51508400 -2.45225300
C -6.00075500 5.52629000 1.82733100
H -5.44652900 6.41218500 2.15012800
H -7.05168600 5.70337700 2.07156100
H -5.65183500 4.69277300 2.43970100
Al 5.10396300 -0.89508900 2.97349900
C 4.57003000 0.84906000 3.69121100
H 3.94414100 1.44532100 3.02131100
H 3.96529400 0.65293900 4.58376800
H 5.40655900 1.47658000 4.00458300
C 6.07556400 -2.26621500 3.97088700
H 6.26457500 -3.15398800 3.35967400
H 7.04464100 -1.90722300 4.32717000
H 5.51243500 -2.59332200 4.84811100
O 3.74713000 -1.61088700 2.03104500
C -4.88360200 -5.00388800 0.70621700
C -5.35164300 -3.52695200 -2.24974800
Al -6.28377800 -4.98688700 -0.92480700
H -5.15693200 -4.25775900 1.45424600
H -3.88167300 -5.36720000 0.96589100
H -5.48932700 -5.89517100 0.91816700
H -4.90032400 -2.52711400 -2.26326100
H -6.41298500 -3.25269700 -2.31040600
H -5.08571400 -4.02339200 -3.18379800
C -6.07816200 -6.63292200 -1.96335000
H -5.02991300 -6.83188700 -2.20352100
H -6.46144200 -7.50436200 -1.42646700
H -6.62033800 -6.57730300 -2.91098900
C -7.95959100 -4.36306900 -0.13045900
H -7.80911500 -3.81398300 0.80159800
H -8.52898100 -3.71301500 -0.79943900
H -8.59851400 -5.22025100 0.09885900
C -1.94485800 4.40357600 3.26558800
C -2.84670600 4.52132700 4.49395700
C -1.23000300 5.73157100 3.02090700
H -1.17860000 3.64740100 3.48012800
H -3.33476800 3.57045700 4.71518900
H -2.28470300 4.83039100 5.37872700
H -3.62736500 5.26588300 4.31022600
H -0.55231200 5.67812100 2.16763900
H -1.96371100 6.51769200 2.81555400
H -0.64816500 6.03597200 3.89303800
183
Table S1 Entry 13
Al 0.37694700 1.47775700 -1.77192200
Al -2.76281500 1.24033300 -0.78676700
Al 1.08470000 1.54388200 1.35361600
Al 3.01313500 -0.73267400 0.82613300
O 1.55456700 -0.16014100 1.68889100
O 1.55840900 1.60510600 -0.41630800
O -1.16934000 0.63320900 -1.32975500
O -0.71038400 1.63970000 1.40191500
C 0.20727900 3.08307100 -2.85338800
H 0.06001700 2.84084200 -3.90819200
H -0.65840700 3.66490900 -2.52472700
H 1.07868800 3.73791900 -2.77469000
C -3.98286500 1.08394100 -2.31430400
H -3.54955600 1.65743500 -3.14033700
H -4.00912400 0.04554600 -2.65689100
H -5.01868200 1.40850100 -2.20275700
C 2.03393400 2.82674900 2.47514700
H 1.49329800 3.76585600 2.60935600
H 2.21383500 2.40493700 3.46788800
H 3.01476400 3.08220800 2.05936900
Al 0.62619600 -1.55624700 2.37655100
O -0.31110700 -2.13282400 -0.79415800
C 0.65713200 -1.68892500 4.31099100
H 1.65592200 -1.50909500 4.71268900
H -0.00784800 -0.93354100 4.73925100
H 0.32441000 -2.66225800 4.67677200
Al -0.66740900 -0.94681000 -2.09957100
O 2.51628900 -1.48089300 -0.73145400
C -1.69633400 -1.60647600 -3.61203100
H -2.70719100 -1.93236600 -3.36396800
H -1.78840300 -0.82141800 -4.36692000
H -1.19445700 -2.45878200 -4.07811900
H -2.39465500 -0.31680800 4.41907300
C -2.32406500 0.62233400 3.86733100
Al -1.83500000 0.33194900 2.00222500
H -1.59120000 1.25657200 4.37364600
H -3.29093500 1.12440000 3.95608800
O -1.02933400 -1.27165300 1.69355100
O -3.12319400 0.32778400 0.72717000
Al -1.52898800 -2.52668200 0.49191300
C -1.40799500 -4.34018900 1.22162900
H -0.46916800 -4.52319100 1.74932800
H -2.21215900 -4.50038800 1.94753700
H -1.49449800 -5.11663300 0.45544000
Al 1.33398700 -2.84992000 -0.46055900
O 1.46696700 -2.82149200 1.35413600
C 1.50746900 -4.43565600 -1.57113100
H 1.02226200 -4.25701900 -2.53637100
H 2.53463200 -4.74031600 -1.76607400
H 0.99111800 -5.28378800 -1.11098000
H 3.60479600 -1.55492100 -4.61247000
C 2.95899600 -1.99670500 -3.84798700
Al 2.55224800 -0.74964300 -2.40550600
H 3.45167400 -2.90253200 -3.49024700
H 2.03759900 -2.30006800 -4.35327800
O 0.89087300 -0.10572600 -2.51630800
H 4.04859600 3.96281800 -1.92912600
C 3.91849000 3.65114500 -0.88932800
Al 3.32402500 1.80815600 -0.77741000
H 3.18578400 4.32414300 -0.43774000
H 4.87284500 3.81309500 -0.38297300
O 4.00612800 0.71587200 0.52881100
H -3.29502800 3.32251400 2.90539300
C -2.38989900 3.90966300 2.72534600
Al -1.39619400 3.33703600 1.12886300
H -2.68407100 4.96228100 2.69578200
H -1.76262800 3.78797300 3.61394300
O -2.60011200 2.95732700 -0.23105700
C -0.01716100 4.53280500 0.35369500
H -0.37667900 5.03569200 -0.54969900
H 0.25303600 5.31453900 1.07028800
H 0.91657000 4.04698000 0.06189500
O -3.17674300 -2.25829800 -0.22008600
Al -4.25700400 -1.11326500 0.79495000
C -5.99341700 -0.78685300 -0.08662400
C -4.23166800 -1.83501900 2.63713900
H -6.52228300 -1.72580300 -0.29688300
H -5.83149100 -0.32098400 -1.06349000
H -4.56056100 -1.09370600 3.37104600
H -4.92321500 -2.67942900 2.72138600
H -3.25651800 -2.19635300 2.97893900
H 5.54535700 3.01573900 2.33126600
C 6.38485600 2.51736500 1.83955100
Al 5.79881900 0.97417000 0.79388100
H 7.09018300 2.23782900 2.62565900
H 6.87703900 3.26476500 1.21008500
O 3.65152200 0.67717300 -2.17795900
C 6.77983200 -0.78442800 1.18153300
H 7.49029900 -0.42744400 0.42085000
H 7.44597300 -0.93756200 2.03788800
H 6.49094200 -1.76346100 0.78327100
H 5.39878100 1.35761800 -4.49291200
C 6.31211600 1.32096300 -3.88323200
Al 5.43129300 0.31092700 -2.34424800
H 6.70140500 2.33628500 -4.04380400
H 7.00503700 0.64316100 -4.38545600
O 6.14652500 1.25298400 -0.96999200
C 5.82829300 -1.60119300 -2.26590600
H 5.72709700 -2.11022400 -3.22570300
H 6.86457800 -1.73018700 -1.93786000
H 5.19553900 -2.13795400 -1.55039300
Al -3.81660100 -3.58201500 -1.24974700
C -2.46497800 -4.63231200 -2.19103400
H -2.64713100 -4.63436800 -3.26837700
H -1.45345400 -4.24767500 -2.03702300
H -2.47054600 -5.67357300 -1.85721300
Al 3.09206500 -3.51370400 2.01614000
C 2.94404200 -4.11438100 3.87789200
H 3.08952100 -3.32540100 4.61918900
H 1.96492900 -4.55924400 4.07743300
H 3.69307200 -4.88642800 4.07455200
C 3.94123200 -4.67110300 0.67454200
H 4.88049300 -5.03511700 1.10507600
H 3.35838300 -5.55247400 0.39859900
H 4.20265700 -4.14573900 -0.24869900
Al 7.36365000 2.16498900 -1.95099900
C 9.06112500 1.19598600 -2.05027400
H 8.91127500 0.11942000 -2.17137100
H 9.68054000 1.53572600 -2.88404400
H 9.65262900 1.33937400 -1.14093200
C 7.24533300 4.11392500 -2.00165500
H 8.06476300 4.52248400 -2.59960700
H 6.30903000 4.48239400 -2.42322200
H 7.33482100 4.54921400 -1.00266200
Al -3.80438200 4.16810400 -0.75757500
C -4.04207700 4.43710300 -2.67494800
H -3.14202100 4.15857700 -3.22908600
H -4.86302600 3.83885400 -3.07619400
H -4.25597900 5.48327600 -2.90409500
C -3.39841700 6.04235400 0.08665500
C -5.47204900 3.44111600 0.31818800
Al -5.41598400 5.53911200 0.75402000
H -5.07979800 2.91477400 1.19113400
H -6.54113500 3.61731700 0.49608100
H -5.52012400 2.70763300 -0.49788900
H -3.53129600 6.79791700 -0.68861800
H -2.33783800 5.75901200 0.06452300
H -3.44208000 6.55188100 1.05798400
C -6.52062000 6.50427700 -0.54337900
H -7.58633500 6.36599800 -0.34318800
H -6.32740500 7.57982700 -0.51069300
H -6.33664600 6.17325400 -1.56890200
C -5.62476100 5.67616800 2.69003000
H -5.29679900 6.65135000 3.06059500
H -6.68039900 5.57826000 2.95844200
H -5.07078500 4.91649400 3.24263800
Al 5.30549200 -1.30848700 2.86101700
C 4.83555000 0.32754800 3.83303900
H 4.22286600 1.03421400 3.26663000
H 4.23370500 0.02171900 4.69626800
H 5.69531300 0.87657600 4.22187900
C 6.25232400 -2.83219500 3.63683900
H 6.39178300 -3.63739800 2.90911400
H 7.24348800 -2.55540900 4.00552200
H 5.70252800 -3.25363300 4.48175800
O 3.90919800 -1.84583400 1.85820800
C -4.93626900 -4.70508400 0.13864400
C -5.22521600 -2.83963600 -2.59852000
Al -6.23881000 -4.46327700 -1.55946000
H -5.30440700 -4.05382700 0.93358000
H -3.94617500 -5.06039100 0.45312300
H -5.51840600 -5.63450600 0.19256600
H -4.78383300 -1.85367700 -2.40873000
H -6.28292600 -2.55534900 -2.67698300
H -4.90312400 -3.16639800 -3.58802700
C -5.99113600 -5.95612500 -2.80013600
H -4.93545300 -6.14276600 -3.01402200
H -6.41430000 -6.88397200 -2.40672800
H -6.48407100 -5.76107000 -3.75633900
C -7.95616500 -3.92940200 -0.78506600
H -7.86513200 -3.64239500 0.26486500
H -8.41240400 -3.08523100 -1.30885800
H -8.66582200 -4.75921000 -0.83571400
C -6.93995100 0.10347300 0.74530600
C -7.59534000 -0.69323600 1.87205200
C -8.01601200 0.74139300 -0.13312100
H -6.36319900 0.91655200 1.20383300
H -6.85394100 -1.16657200 2.51741800
H -8.22784900 -0.05597900 2.49336300
H -8.22654300 -1.48044100 1.44953600
H -7.57232200 1.34139900 -0.93161600
H -8.62200200 -0.03854300 -0.60361600
H -8.68396000 1.38384800 0.44685800
183
Table S1 Entry 14
Al 0.22871200 -1.66948300 -1.79840000
Al 3.31167300 -1.09615100 -0.74504400
Al -0.50977900 -1.77799800 1.32261100
Al -2.65409900 0.28391700 0.75027100
O -1.15483900 -0.12640400 1.63756600
O -0.94677800 -1.90407800 -0.45363700
O 1.67515100 -0.68057800 -1.33096000
O 1.28297500 -1.68828500 1.40939800
C 0.57185600 -3.25833700 -2.86101700
H 0.77140100 -3.00944700 -3.90549500
H 1.45085700 -3.77921300 -2.47080000
H -0.25575500 -3.97155000 -2.83506000
C 4.53465300 -0.79616000 -2.24857400
H 4.17378800 -1.39756700 -3.08973900
H 4.46052100 0.24519000 -2.57537200
H 5.59517000 -1.01623000 -2.12536600
C -1.32652100 -3.15197700 2.43983400
H -0.71790500 -4.05396300 2.52676100
H -1.49518200 -2.76947800 3.45043100
H -2.30328700 -3.46279400 2.05487500
Al -0.40264000 1.36967300 2.33278000
O 0.55932600 1.98406700 -0.81691100
C -0.50725600 1.50222300 4.26430800
H -1.51227900 1.28583800 4.63077600
H 0.16889600 0.76866900 4.71313000
H -0.22059600 2.48456300 4.64418600
Al 1.04199200 0.84182300 -2.11756200
O -2.19595000 1.06385400 -0.80425700
C 2.04194200 1.59655300 -3.60542200
H 2.99695300 2.04367300 -3.32415400
H 2.25551000 0.81889000 -4.34307200
H 1.46242500 2.37814100 -4.10438500
H 2.68557000 0.48008700 4.43577400
C 2.71002900 -0.47569300 3.90854900
Al 2.24304700 -0.26442900 2.02737900
H 2.01482600 -1.15450000 4.41053500
H 3.71010000 -0.89580900 4.03963800
O 1.29503400 1.25617300 1.70332600
O 3.53406800 -0.13788800 0.76587400
Al 1.69816800 2.52916100 0.48573300
C 1.35013600 4.33184300 1.17181800
H 0.38232000 4.41307100 1.67204300
H 2.10948000 4.59901300 1.91416100
H 1.36545700 5.09956400 0.39212000
Al -1.15570800 2.54424200 -0.53444900
O -1.35165800 2.52607400 1.27343600
C -1.38360800 4.09559700 -1.68824800
H -0.87195600 3.90835400 -2.63871800
H -2.41122700 4.37459300 -1.91285200
H -0.89322300 4.96581900 -1.23973000
H -3.38027100 1.03738300 -4.62228400
C -2.69825400 1.51422600 -3.91236800
Al -2.14639300 0.32184400 -2.47095400
H -3.20099700 2.40506200 -3.52904800
H -1.82893500 1.84872000 -4.48515700
O -0.42456600 -0.14455700 -2.56188600
H -3.04174600 -4.55402900 -1.95454800
C -3.05666800 -4.19187000 -0.92330000
Al -2.67762700 -2.29182900 -0.83271500
H -2.30006500 -4.75468700 -0.37062100
H -4.03181100 -4.44924000 -0.50488900
O -3.47978700 -1.26863600 0.46244600
H 4.01196100 -3.04128500 2.97280200
C 3.17304000 -3.72390300 2.80856200
Al 2.16068700 -3.30347300 1.17623600
H 3.57232400 -4.74134000 2.82636500
H 2.52376600 -3.62889500 3.68432800
O 3.35324900 -2.80613700 -0.15655700
C 0.95480400 -4.65537000 0.37441300
H 1.43474100 -5.17213300 -0.46311200
H 0.68527100 -5.41964600 1.10904900
H 0.01604000 -4.26351900 -0.02544600
O 3.38610400 2.43662600 -0.17332400
Al 4.55738800 1.37580600 0.83305200
C 6.32768900 1.17897600 0.00063800
C 4.52216200 2.09042300 2.67375000
H 6.88150700 2.12231300 -0.00567200
H 6.91050900 0.49617200 0.62881900
H 6.34650600 0.77877000 -1.01298700
H 4.84183300 1.34022100 3.40234200
H 5.22394200 2.92497400 2.77058900
H 3.54736700 2.45667900 3.01258400
H -4.68465800 -3.80239100 2.20535900
C -5.59130500 -3.38101900 1.76361100
Al -5.22239300 -1.75525400 0.74447200
H -6.28791300 -3.19943000 2.58544800
H -6.02907100 -4.15906000 1.13060800
O -3.11272400 -1.19657600 -2.23300700
C -6.43598200 -0.16812400 1.19117500
H -7.12327700 -0.63547100 0.46959400
H -7.07087200 -0.11156200 2.08261700
H -6.32048000 0.83863300 0.77657300
H -4.85837100 -1.80884000 -4.57468800
C -5.74922500 -1.91468000 -3.94032100
Al -4.92070200 -0.95218600 -2.34557200
H -6.03991800 -2.94866500 -4.17322600
H -6.52280200 -1.27308800 -4.36664200
O -5.54380400 -2.02825200 -1.02639800
C -5.46139900 0.91396600 -2.11457500
H -5.35540500 1.52391600 -3.01322100
H -6.51839000 0.93912300 -1.82940200
H -4.90389500 1.41942200 -1.31667800
Al 3.91234100 3.82360200 -1.18222600
C 2.50147300 4.69689400 -2.21159400
H 2.73121700 4.69788900 -3.27977800
H 1.53402600 4.20206400 -2.09231100
H 2.37331400 5.73836200 -1.90401900
Al -3.06854700 3.05362900 1.86806100
C -2.94662900 3.73300700 3.70797000
H -3.09676300 2.96572400 4.47112900
H -1.95510200 4.16031000 3.88556700
H -3.67299300 4.52579600 3.89815100
C -4.00617200 3.95568800 0.37740100
H -3.61318600 4.95711200 0.16100300
H -3.82160900 3.36870400 -0.53179000
Al -6.65691600 -3.01076400 -2.05763200
C -8.46310800 -2.25875700 -2.07553200
H -8.44809100 -1.16607500 -2.12104900
H -9.04990100 -2.61370100 -2.92629600
H -9.01714600 -2.53676800 -1.17386900
C -6.27229300 -4.91536500 -2.24782200
H -7.00708600 -5.38912100 -2.90455200
H -5.28096300 -5.11151100 -2.65979100
H -6.32382900 -5.43460200 -1.28690100
Al 4.74532400 -3.83182200 -0.60126700
C 5.07455300 -4.11995300 -2.50215600
H 4.15897600 -3.98318600 -3.08356600
H 5.81466700 -3.42476300 -2.90415500
H 5.43614500 -5.13211500 -2.69573400
C 4.59133500 -5.71578500 0.29930800
C 6.25969300 -2.82228900 0.48246300
Al 6.48292500 -4.88978100 1.01624500
H 5.76418400 -2.29449500 1.30078000
H 7.33067400 -2.85692200 0.72203600
H 6.26535100 -2.14220700 -0.37930300
H 4.86356700 -6.46509400 -0.44492400
H 3.50158100 -5.59456100 0.23574300
H 4.67759200 -6.18402400 1.28831600
C 7.76509100 -5.72558500 -0.20619800
H 8.79085200 -5.42312000 0.02036000
H 7.73186400 -6.81603000 -0.13527000
H 7.57161500 -5.46333200 -1.24981600
C 6.63887800 -4.93200300 2.96112800
H 6.46253100 -5.93781800 3.35249800
H 7.65372000 -4.65381800 3.25902400
H 5.94770100 -4.26043600 3.47108400
Al -4.97511400 0.57386900 2.80177700
C -4.26615300 -0.98875300 3.75099100
H -3.59317300 -1.62159500 3.16691900
H -3.67893000 -0.61545600 4.59758900
H -5.04505700 -1.63321500 4.16452300
C -6.12997300 1.90755700 3.64540600
H -6.70721200 2.49054500 2.92343600
H -6.84610200 1.41593100 4.31071000
H -5.56407000 2.61523100 4.25661400
O -3.69250200 1.29576800 1.76024700
C 4.79801800 5.08328900 0.25789700
C 5.46929800 3.24007400 -2.43854400
Al 6.25246400 4.93959000 -1.31984700
H 5.10754600 4.46953300 1.10574100
H 3.76275000 5.39295900 0.44846800
H 5.32369400 6.04249100 0.35537200
H 5.08014000 2.22187800 -2.31361500
H 6.54672300 3.02982100 -2.42485400
H 5.21087600 3.57245100 -3.44465400
C 5.97323000 6.40165300 -2.59064000
H 4.92417100 6.48778700 -2.88724800
H 6.27566800 7.36614300 -2.17485900
H 6.55454000 6.25120600 -3.50421700
C 7.94027000 4.56186500 -0.40451700
H 7.79825600 4.16019000 0.60111300
H 8.56705100 3.85161600 -0.94952800
H 8.51845600 5.48457000 -0.30549100
C -5.53379600 4.05166500 0.53975400
C -6.19900100 4.50465400 -0.76048200
C -5.92728800 4.98639300 1.68128700
H -5.91993600 3.05018100 0.77369800
H -5.95683200 3.82518200 -1.58037000
H -7.28671000 4.54915700 -0.66233100
H -5.84273800 5.50239900 -1.03250800
H -5.54062700 4.64212700 2.64138700
H -5.52719000 5.98772600 1.49758400
H -7.01288300 5.06915900 1.76992600
183
Table S1 Entry 15
Al 0.48522700 1.58659700 -1.81693600
Al -2.69515900 1.42964100 -0.96693300
Al 1.05188100 1.53900000 1.33270200
Al 2.91497400 -0.79667500 0.82589000
O 1.43393200 -0.19497800 1.62943300
O 1.60881200 1.63738700 -0.40965700
O -1.10378200 0.78258900 -1.45972800
O -0.73787900 1.69946200 1.30742400
C 0.39671800 3.23230500 -2.84470600
H 0.19671500 3.03569000 -3.90032700
H -0.41325000 3.86195700 -2.46541200
H 1.31406000 3.82269200 -2.77898200
C -3.83170000 1.34642000 -2.56250300
H -3.33680500 1.94007800 -3.33879400
H -3.84834900 0.32095600 -2.94240800
H -4.86606800 1.68537300 -2.50702100
C 2.00189400 2.74632100 2.53381800
H 1.51817200 3.71880900 2.64266800
H 2.08247800 2.30435000 3.53098300
H 3.02462000 2.93628000 2.19078800
Al 0.43252100 -1.57702900 2.24224900
O -0.37600200 -2.02108500 -0.97942400
C 0.40666100 -1.75128500 4.17328500
H 1.41050400 -1.68045500 4.59556100
H -0.18528800 -0.93945500 4.60502300
H -0.02957200 -2.69223300 4.51382100
Al -0.62875400 -0.78798800 -2.26417500
O 2.46629700 -1.48145200 -0.77481100
C -1.60043900 -1.37325800 -3.84399600
H -2.62653700 -1.69180000 -3.65652800
H -1.64317500 -0.56281700 -4.57606400
H -1.08951100 -2.21809400 -4.31445800
H -2.48114600 -0.25210700 4.26006300
C -2.42166100 0.68488300 3.70305500
Al -1.92342100 0.41356700 1.83500100
H -1.69436900 1.32636800 4.20844100
H -3.39255700 1.17822900 3.79097000
O -1.18956400 -1.22165300 1.50905000
O -3.15610300 0.50214800 0.51307800
Al -1.67136000 -2.40742400 0.23004200
C -1.64774900 -4.25327300 0.88683400
H -0.70379000 -4.51039100 1.37322700
H -2.43203900 -4.39669500 1.63718500
H -1.80455500 -4.99382800 0.09715100
Al 1.22304000 -2.81212700 -0.59896500
O 1.27147200 -2.84261800 1.21995400
C 1.38311500 -4.37199300 -1.74701500
H 0.93979100 -4.14992200 -2.72329900
H 2.40529000 -4.70854000 -1.91376400
H 0.82045000 -5.21263800 -1.32926500
H 3.71064900 -1.48658600 -4.61079900
C 3.02338700 -1.92479700 -3.88127000
Al 2.60482600 -0.70178800 -2.42180900
H 3.47170600 -2.85596900 -3.53041600
H 2.11095700 -2.18328800 -4.42638700
O 0.97555400 0.00888500 -2.58683400
H 4.22766700 3.95532900 -1.71977900
C 4.05709900 3.60120800 -0.69969200
Al 3.39584600 1.77790400 -0.68285300
H 3.33113800 4.27555100 -0.23868700
H 4.99988700 3.71027500 -0.15890100
O 3.97396100 0.62022700 0.61768000
H -3.33923600 3.35099300 2.76166200
C -2.42488400 3.94145700 2.65105700
Al -1.37232800 3.42455300 1.07272000
H -2.71527700 4.99516800 2.65899500
H -1.83940800 3.77458100 3.56028800
O -2.53130100 3.12053400 -0.34479000
C 0.05868700 4.61722600 0.40134300
H -0.29357300 5.23166500 -0.43374100
H 0.38991100 5.30411300 1.18541600
H 0.95402800 4.11005400 0.03242100
O -3.26273900 -2.03004300 -0.55678700
Al -4.35110300 -0.87938600 0.44530300
C -6.02294500 -0.44897800 -0.50278400
C -4.55408100 -1.76793400 2.20999300
H -6.66262700 -1.32998900 -0.61517200
H -6.59870100 0.25881900 0.10292600
H -5.90450700 -0.00417000 -1.49104400
H -3.83442200 -1.44704400 2.97068800
H -4.35177500 -2.83919200 2.07723200
H 5.52165400 2.80299300 2.55668300
C 6.36122900 2.28614900 2.08465400
Al 5.76256000 0.79888900 0.96706500
H 7.02137600 1.95565500 2.88999300
H 6.90813300 3.03190200 1.49996600
O 3.74259900 0.67725500 -2.10342500
C 6.65076600 -1.01049800 1.33773400
H 7.42188200 -0.65614600 0.63730300
H 7.26093400 -1.23758700 2.21929500
H 6.33487700 -1.95390100 0.87917800
H 5.61237200 1.36616900 -4.31666500
C 6.49632200 1.27855700 -3.66990900
Al 5.51373500 0.25032200 -2.20722300
H 6.92547100 2.28451000 -3.77899000
H 7.18773900 0.59370700 -4.16456100
O 6.19959900 1.11741200 -0.77004100
C 5.83603800 -1.67706400 -2.18493700
H 5.76281900 -2.14486500 -3.16800700
H 6.84938500 -1.85902000 -1.81341800
H 5.14901400 -2.21510000 -1.52257800
Al -3.93871500 -3.30231900 -1.62846200
C -2.60983800 -4.40452700 -2.54184900
H -2.75181300 -4.37714900 -3.62487500
H -1.58770800 -4.07075200 -2.34270700
H -2.67652300 -5.45043400 -2.23024100
Al 2.83833800 -3.61399000 1.93020600
C 2.57875200 -4.27701700 3.75850300
H 2.76548200 -3.53413700 4.53717400
H 1.55977100 -4.64431900 3.91016000
H 3.25439900 -5.11657200 3.94417100
C 3.71216700 -4.75137200 0.58714600
H 4.62051500 -5.15675600 1.04622200
H 3.11798500 -5.60586000 0.25633100
H 4.02974200 -4.20453900 -0.30554300
Al 7.48885200 2.01863800 -1.66583400
C 9.15511300 0.99407800 -1.72507400
H 8.97406000 -0.07244800 -1.88565600
H 9.82035300 1.33657400 -2.52158100
H 9.71196300 1.08963500 -0.78799200
C 7.43978200 3.97133100 -1.65682100
H 8.30071100 4.36793600 -2.20225700
H 6.53837700 4.38617800 -2.11025900
H 7.49605800 4.37279000 -0.64142900
Al -3.75618400 4.32533800 -0.83289300
C -3.92904100 4.71149100 -2.73700000
H -2.99743300 4.49413300 -3.26619200
H -4.71236900 4.11717900 -3.21197600
H -4.16502000 5.76369800 -2.90994900
C -3.42650600 6.15004400 0.13778800
C -5.44741100 3.48026100 0.12400800
Al -5.44237300 5.54116200 0.72787300
H -5.06325100 2.85950900 0.93728000
H -6.51502100 3.64404400 0.32240900
H -5.50107500 2.84353100 -0.76854200
H -3.55904200 6.94196200 -0.60022100
H -2.35776000 5.89643900 0.13682400
H -3.51794100 6.60624800 1.13182600
C -6.53901500 6.57037600 -0.52682100
H -7.60554800 6.39022800 -0.36858100
H -6.37707300 7.64526200 -0.41015600
H -6.31808600 6.32126600 -1.56821100
C -5.70185400 5.53601600 2.66249500
H -5.35203100 6.46645900 3.11817300
H -6.76789600 5.45538800 2.89279100
H -5.19027400 4.71699900 3.16891900
Al 5.08894100 -1.52098200 2.94544300
C 4.64361400 0.10453100 3.94566500
H 4.08385000 0.85070900 3.37497000
H 3.99402900 -0.19988300 4.77402300
H 5.50709800 0.60727900 4.38545300
C 5.94117000 -3.10648400 3.70703800
H 6.11800400 -3.87480300 2.94824900
H 6.90759900 -2.87408000 4.16207600
H 5.32117400 -3.55886700 4.48458300
O 3.71842100 -1.97098000 1.86734400
C -5.18516900 -4.37748000 -0.30596600
C -5.25126000 -2.46062200 -3.01715700
Al -6.39015400 -4.04693600 -2.05819200
H -5.62571400 -3.73973300 0.46349700
H -4.22104100 -4.72244000 0.09209700
H -5.75514300 -5.31578800 -0.31644000
H -4.74038000 -1.51485500 -2.79953500
H -6.28217100 -2.09518200 -3.11266400
H -4.92816100 -2.79379400 -4.00411800
C -6.16103300 -5.52964200 -3.31498500
H -5.10753200 -5.76578700 -3.48644900
H -6.64687700 -6.44116000 -2.95728700
H -6.60101400 -5.29479200 -4.28794800
C -8.11901000 -3.45443200 -1.35542800
H -8.07307600 -3.15779900 -0.30513600
H -8.53043600 -2.60694500 -1.90951500
H -8.84630500 -4.26710300 -1.43067000
C -5.96959200 -1.59205100 2.78915000
C -6.18217800 -0.14958300 3.24691400
C -6.23638200 -2.55179100 3.94811800
H -6.70658900 -1.80566500 2.00280400
H -5.97220500 0.56622100 2.44601200
H -7.20584100 0.01809400 3.58759700
H -5.50784600 0.07833300 4.07670000
H -6.13105000 -3.59077800 3.62862100
H -5.51636700 -2.37563800 4.75202200
H -7.24096600 -2.42118800 4.35798200
183
Table S1 Entry 16
Al 0.13343300 1.21820600 -1.84176300
Al -2.97798600 1.04936500 -0.80700100
Al 0.87113300 1.39383900 1.27412200
Al 2.76212700 -0.93237100 0.79633500
O 1.31310400 -0.31482900 1.64409900
O 1.32259800 1.39464600 -0.50218800
O -1.40181200 0.40214900 -1.33105800
O -0.92057600 1.54514000 1.36120700
C -0.04667800 2.80787700 -2.94180100
H -0.46371200 2.57831100 -3.92487100
H -0.71819200 3.52068900 -2.45444300
H 0.90641600 3.32132600 -3.09302800
C -4.18989700 0.76986400 -2.32451500
H -3.73138200 1.24274700 -3.19937100
H -4.21668900 -0.30059600 -2.54809700
H -5.22351400 1.11045500 -2.27642700
C 1.95022400 2.61056100 2.35041600
H 1.46178900 3.55092700 2.60024700
H 2.21885400 2.12322200 3.29183200
H 2.89097900 2.86458700 1.84890500
Al 0.39155100 -1.67336200 2.40695400
O -0.60041900 -2.34517200 -0.72313500
C 0.48001600 -1.74009200 4.34282800
H 1.50015900 -1.59226100 4.70192800
H -0.13415800 -0.94087500 4.76673900
H 0.11882200 -2.68402500 4.75549000
Al -0.94623000 -1.20413400 -2.06922900
O 2.23902800 -1.73057400 -0.72852600
C -2.01415500 -1.90212700 -3.53758700
H -3.00855500 -2.24606900 -3.24836500
H -2.14779900 -1.13230900 -4.30170800
H -1.51135700 -2.75231200 -4.00695300
H -2.51998400 -0.38345200 4.44910300
C -2.46566900 0.55666500 3.89650800
Al -2.03636800 0.25086900 2.01874200
H -1.70921200 1.18517700 4.37530700
H -3.42378800 1.06500000 4.02418800
O -1.27205500 -1.38134200 1.74743800
O -3.33491900 0.22939100 0.75779100
Al -1.80759100 -2.66420100 0.59502700
C -1.68902200 -4.45704000 1.37712800
H -0.74892500 -4.62067800 1.90892100
H -2.49185900 -4.60279000 2.10692400
H -1.76983100 -5.25483700 0.63221300
Al 1.04028000 -3.07296200 -0.39290900
O 1.19919700 -2.98590800 1.41688300
C 1.17370300 -4.69442100 -1.45711000
H 0.66160200 -4.54413900 -2.41321300
H 2.19330900 -5.01120300 -1.67155200
H 0.66686300 -5.52443400 -0.95527300
H 3.23557700 -1.94764100 -4.64003500
C 2.63177100 -2.36529100 -3.82918900
Al 2.26777300 -1.06025200 -2.42777500
H 3.15302500 -3.24853000 -3.45626700
H 1.69338000 -2.70206200 -4.27927400
O 0.61454400 -0.39498700 -2.54195200
H 3.99990500 3.55693500 -2.15788400
C 3.69879700 3.37280600 -1.12333900
Al 3.08639000 1.54759100 -0.89573600
H 2.90163200 4.08121100 -0.88510800
H 4.55810000 3.61236000 -0.49139800
O 3.77359400 0.48804900 0.43415900
H -3.61490500 3.01050900 2.74135400
C -2.80558500 3.72788300 2.57495300
Al -1.66209700 3.22681900 1.05324700
H -3.27374300 4.70803700 2.44785800
H -2.23347200 3.77452400 3.50641000
O -2.80066500 2.79383500 -0.35630400
C -0.24613400 4.47039100 0.40866900
H -0.55739600 4.96441900 -0.52320000
H 0.63822400 3.89482300 0.10325000
O -3.46883400 -2.39317400 -0.08444000
Al -4.51608300 -1.16426500 0.86997800
C -6.24531200 -0.79257100 0.01064300
C -4.57377300 -1.80860600 2.73541200
H -6.91799800 -1.65396800 0.05022600
H -6.73465700 -0.00505200 0.59466100
H -6.20880400 -0.44969100 -1.02333900
H -4.79883600 -0.99895600 3.43492300
H -5.37533000 -2.54423800 2.85732600
H -3.65299500 -2.28153000 3.09277800
H 5.39100400 2.79629900 2.16285600
C 6.20921000 2.27695000 1.65711700
Al 5.57541600 0.72337900 0.65482300
H 6.93186500 2.00194900 2.42892600
H 6.69425200 3.00539100 1.00065600
O 3.37517400 0.36806100 -2.26573200
C 6.52911900 -1.04960100 1.03983800
H 7.23622900 -0.71619600 0.26543400
H 7.20960000 -1.22187600 1.88147800
H 6.20117400 -2.02049200 0.65217500
H 5.06239500 1.07526500 -4.61803500
C 5.99133700 1.02660800 -4.03343200
Al 5.15208800 0.01330600 -2.47317600
H 6.38534900 2.03972700 -4.19809000
H 6.66570000 0.34745800 -4.55855400
O 5.88796800 0.97128300 -1.12001500
C 5.55840700 -1.89695600 -2.39765200
H 5.43795900 -2.40790900 -3.35430800
H 6.60127000 -2.02366800 -2.09067600
H 4.94156800 -2.43408700 -1.66875800
Al -4.15121900 -3.76615500 -1.02006200
C -2.85039700 -4.84190800 -2.00326200
H -3.07585300 -4.85874300 -3.07223500
H -1.82979600 -4.46456500 -1.89727300
H -2.85169000 -5.87780300 -1.65316800
Al 2.82475500 -3.67743300 2.07389800
C 2.70196900 -4.22598600 3.95377200
H 2.91095900 -3.42769900 4.66965400
H 1.70796800 -4.61364400 4.19428300
H 3.41624900 -5.03081600 4.14817500
C 3.63936900 -4.88123900 0.75100100
H 4.57987200 -5.24647100 1.17764200
H 3.04132000 -5.76193100 0.50731300
H 3.89370800 -4.38453500 -0.19004900
Al 7.09927700 1.86382800 -2.12612900
C 8.77591000 0.86248000 -2.26147900
H 8.60653600 -0.21247900 -2.36953100
H 9.37862900 1.18571400 -3.11393600
H 9.39352700 1.00401800 -1.36929400
C 7.03615300 3.81624300 -2.17084600
H 7.90887400 4.20152100 -2.70536800
H 6.14582900 4.22027400 -2.65446400
H 7.06696600 4.24187900 -1.16433600
Al -4.06710200 3.90264100 -0.96386300
C -4.26225100 4.05931200 -2.89876500
H -3.34590000 3.75226000 -3.40987700
H -5.07055300 3.43640300 -3.28731300
H -4.47133200 5.08977100 -3.19425300
C -3.77730600 5.83775700 -0.23726600
C -5.72826300 3.15070800 0.11105500
Al -5.76463400 5.27147700 0.45273300
H -5.31067000 2.63576500 0.97950100
H -6.79100800 3.32432000 0.32710800
H -5.80309300 2.41507500 -0.69879200
H -3.95450700 6.54259200 -1.05045500
H -2.70690600 5.58920400 -0.27545000
H -3.81245600 6.39723700 0.70492200
C -6.91339800 6.10671900 -0.89600800
H -7.97127600 5.91184800 -0.70157200
H -6.78711900 7.19259000 -0.91089100
H -6.69463100 5.74212200 -1.90343000
C -5.98921900 5.49068700 2.38182600
H -5.47669800 6.37949300 2.75987100
H -7.04932100 5.61296900 2.62016800
H -5.61699000 4.63944500 2.95399900
Al 5.10884900 -1.51346800 2.78859000
C 4.73613000 0.14902300 3.75377900
H 4.14694000 0.87714600 3.19057100
H 4.13938600 -0.11731200 4.63334900
H 5.63000800 0.66066900 4.11574800
C 6.04353500 -3.05595700 3.54204000
H 6.16117800 -3.85914900 2.80847100
H 7.04397000 -2.79381200 3.89639800
H 5.50188700 -3.47385700 4.39398800
O 3.65778400 -2.02349200 1.85298800
C -5.15730000 -4.86211900 0.47416700
C -5.63963100 -3.08058300 -2.30705100
Al -6.60569700 -4.61338900 -1.09626600
H -5.35273400 -4.18072300 1.30403000
H -4.17543100 -5.31666900 0.65349500
H -5.81709600 -5.72761300 0.62272500
H -5.13201000 -2.10998200 -2.24584700
H -6.68457600 -2.74394900 -2.30229400
H -5.43219600 -3.50008200 -3.29222300
C -6.52163600 -6.15822500 -2.29490700
H -5.49448000 -6.38273000 -2.59595800
H -6.93000800 -7.05873600 -1.82924100
H -7.09411300 -5.98389200 -3.20980000
C -8.22080200 -3.98965500 -0.18458600
H -8.01295300 -3.54771400 0.79236700
H -8.77439700 -3.24634500 -0.76364500
H -8.89765100 -4.83261500 -0.02056800
C 0.20213200 5.56737500 1.40020100
C -0.81203900 6.70590800 1.48155700
C 1.57984100 6.11585300 1.03336500
H 0.27032600 5.14370900 2.40785800
H -1.77757100 6.35124800 1.84549900
H -0.46766300 7.48645000 2.16270000
H -0.96039600 7.16139600 0.49742300
H 2.33475000 5.32771600 1.06874300
H 1.56447800 6.52074300 0.01699100
H 1.89031600 6.91320100 1.71279800
183
Table S1 Entry 17
Al -0.10084900 1.34147400 -1.89120600
Al -3.19520000 1.37467500 -0.74938700
Al 0.75173900 1.46775300 1.20062100
Al 2.47537200 -0.96921100 0.67518400
O 1.10494400 -0.25729100 1.57844400
O 1.14094800 1.43089500 -0.58859700
O -1.67813800 0.63756500 -1.33728100
O -1.02507700 1.70167900 1.33849400
C -0.20354900 2.92180100 -3.01537900
H -0.50709100 2.67195800 -4.03434500
H -0.94412400 3.61684400 -2.60966700
H 0.74414800 3.46373300 -3.06868600
C -4.48809300 1.22870600 -2.21635000
H -4.04522100 1.71657100 -3.09125100
H -4.60416000 0.17589600 -2.49036100
H -5.49077900 1.63710600 -2.09055900
C 1.86717100 2.70096500 2.22053500
H 1.46341200 3.71354300 2.27304500
H 1.98706500 2.34042400 3.24635800
H 2.87533700 2.78092200 1.79858800
Al 0.11665300 -1.55751000 2.36615300
O -1.02108200 -2.16339800 -0.73321500
C 0.25411600 -1.62933900 4.29897500
H 1.28525300 -1.49867200 4.63277600
H -0.33690400 -0.82094400 4.73846700
H -0.11238300 -2.56802200 4.71872700
Al -1.34313800 -1.00312500 -2.06965600
O 1.85189000 -1.73186100 -0.82820000
C -2.50366300 -1.63123200 -3.49863400
H -3.51302500 -1.89333400 -3.17741900
H -2.60011700 -0.85888400 -4.26591300
H -2.08299200 -2.52132900 -3.97446000
H -2.72686500 -0.05652400 4.48242200
C -2.57661500 0.86505200 3.91674000
Al -2.20764900 0.49805400 2.03764900
H -1.75038600 1.41227200 4.37941400
H -3.47188400 1.47790700 4.04616700
O -1.54922100 -1.17607200 1.75995800
O -3.54138200 0.55023200 0.81596800
Al -2.19931400 -2.42122800 0.62347500
C -2.16447500 -4.22072500 1.39863000
H -1.21855900 -4.44439600 1.89709800
H -2.94894600 -4.31672400 2.15628200
H -2.32232500 -5.00991300 0.65697600
Al 0.58072700 -2.99378200 -0.45352000
O 0.80278500 -2.91724500 1.35098200
C 0.57743200 -4.62330500 -1.51303300
H 0.04370600 -4.44481500 -2.45217800
H 1.56801700 -5.00261300 -1.75962900
H 0.03796000 -5.41883400 -0.98988300
H 2.68448500 -2.01791900 -4.77666900
C 2.09699900 -2.39791600 -3.93595200
Al 1.86830300 -1.06684000 -2.53043600
H 2.58570800 -3.30667300 -3.58067100
H 1.12166400 -2.68491900 -4.33974000
O 0.25362000 -0.30324900 -2.59196500
H 3.76588600 3.47690600 -2.35733100
C 3.60514600 3.27096300 -1.29515200
Al 2.89468200 1.48430200 -1.04047400
H 2.90918200 4.02390200 -0.91772900
H 4.56133400 3.42242000 -0.79112100
O 3.55992400 0.38672900 0.27043700
H -3.45995100 3.57386700 2.85894000
C -2.51571400 4.08923400 2.65994700
Al -1.61887400 3.43089200 1.03867700
H -2.72802400 5.16131700 2.63777500
H -1.88069800 3.91502600 3.53395000
O -2.90563100 3.09129100 -0.25653500
C -0.20720500 4.51394600 0.16706800
H -0.60374200 5.07838800 -0.68316000
H 0.21154800 5.24279700 0.86686700
H 0.63608300 3.94361700 -0.23077500
O -3.86175200 -2.05491900 -0.00723300
Al -4.80443700 -0.76303700 0.97048100
C -6.53237200 -0.28661300 0.16143400
C -4.84705600 -1.39621000 2.84024000
H -7.25420000 -1.10607600 0.22181800
H -6.95650900 0.52835000 0.75878800
H -6.50636000 0.05446100 -0.87342600
H -5.00554000 -0.57114800 3.54020000
H -5.68539900 -2.08433300 2.98883700
H -3.94515100 -1.91950300 3.17497800
H 5.47074100 2.31281700 2.24049900
C 6.14235900 2.01243900 1.43065600
Al 5.37704000 0.50334000 0.43616500
H 6.20416600 2.88277600 0.76310500
O 3.06971300 0.28815300 -2.41080900
C 6.20642200 -1.34206200 0.81540100
H 6.76626600 -1.16970400 -0.11466500
H 7.00490800 -1.45896200 1.55534500
H 5.77626300 -2.32953900 0.60705200
H 4.67720700 0.98837600 -4.80693100
C 5.62200000 0.85325500 -4.26354600
Al 4.81825200 -0.15652100 -2.69212500
H 6.07187800 1.84958900 -4.38342400
H 6.23619100 0.16824000 -4.85083000
O 5.67261800 0.72377500 -1.34699300
C 5.11230100 -2.08893100 -2.63459700
H 4.89515600 -2.59614100 -3.57588400
H 6.16260600 -2.28438400 -2.39726000
H 4.51211700 -2.58117900 -1.86083500
Al -4.64979300 -3.37780100 -0.92971100
C -3.44512500 -4.53191900 -1.94558900
H -3.69751300 -4.53177800 -3.00864700
H -2.40025000 -4.22073700 -1.86429400
H -3.50358500 -5.56649600 -1.59640900
Al 2.40004700 -3.71202100 1.95753800
C 2.31453300 -4.24771100 3.84265700
H 2.55632100 -3.44875500 4.54736400
H 1.32062000 -4.61660200 4.11156000
H 3.01954200 -5.06384200 4.02368900
C 3.09852500 -4.96254300 0.61158400
H 4.02935800 -5.38256200 1.00826200
H 2.44311500 -5.80684100 0.38763300
H 3.35166800 -4.48081400 -0.33756000
Al 6.91134300 1.55816400 -2.36682600
C 8.48164000 0.44699900 -2.73054200
H 8.27264700 -0.61899200 -2.60192100
H 8.83188000 0.58472300 -3.75728100
H 9.31806200 0.69846400 -2.07352200
C 6.97158300 3.51152900 -2.34157400
H 7.84629600 3.86385600 -2.89503200
H 6.08877700 3.98064200 -2.77882400
H 7.06143600 3.89873500 -1.32291100
Al -4.10217700 4.32842800 -0.73411900
C -4.41268500 4.58227300 -2.64296400
H -3.54676800 4.26055200 -3.22748900
H -5.27076900 4.00990900 -3.00181600
H -4.59597200 5.63219900 -2.88131400
C -3.59666600 6.19362600 0.07191500
C -5.75321600 3.65995800 0.41233300
Al -5.59227500 5.75623300 0.84654600
H -5.34199400 3.08390000 1.24471200
H -6.79321900 3.89999500 0.67033200
H -5.90646300 2.95882700 -0.41815800
H -3.74482200 6.94532700 -0.70432000
H -2.54797500 5.87529400 0.00104700
H -3.57736200 6.71353400 1.03838900
C -6.72615000 6.74984600 -0.40364200
H -7.78510300 6.64983700 -0.15147700
H -6.49514300 7.81832300 -0.38971800
H -6.60325500 6.40577000 -1.43411200
C -5.70085700 5.91730600 2.78836900
H -5.33731700 6.89114800 3.12805400
H -6.74347200 5.84294600 3.11003400
H -5.13365300 5.15532800 3.32360300
Al 4.82375100 -1.67415200 2.60989700
C 4.53502500 0.00564300 3.57796000
H 3.88033700 0.71409100 3.06314900
H 4.02756600 -0.26485800 4.51107100
H 5.44899000 0.53511700 3.85460900
C 5.70029000 -3.24226200 3.37975700
H 5.68070800 -4.09893500 2.69936600
H 6.74817300 -3.04699900 3.62238100
H 5.20972000 -3.55448700 4.30492800
O 3.32716200 -2.11457200 1.71020400
C -5.68838100 -4.40797100 0.58951300
C -6.12289900 -2.59099700 -2.17612100
Al -7.15285600 -4.06922000 -0.94861100
H -5.83302800 -3.71690000 1.42178200
H -4.72699200 -4.91061800 0.75183400
H -6.38751600 -5.23963100 0.75033900
H -5.55830500 -1.65206800 -2.11902300
H -7.14632900 -2.19471800 -2.14613000
H -5.96215900 -3.01418300 -3.16843700
C -7.18528300 -5.61209300 -2.15249200
H -6.17975200 -5.89584400 -2.47562700
H -7.63615100 -6.48847600 -1.67999100
H -7.76560500 -5.40144900 -3.05470500
C -8.70936700 -3.35481900 -0.00226800
H -8.45694200 -2.93241600 0.97277100
H -9.22751700 -2.57572700 -0.56693100
H -9.43297200 -4.15621100 0.17016400
C 7.54862800 1.74767600 1.99256000
C 8.03641500 2.90785400 2.85884900
C 8.54018200 1.48555500 0.85880800
H 7.51554900 0.85099900 2.62442700
H 7.34973000 3.08912300 3.68753900
H 9.02910900 2.71409900 3.27213500
H 8.08951300 3.82332200 2.26280700
H 8.26912600 0.60430500 0.26854600
H 8.57348900 2.34723000 0.18257700
H 9.55276500 1.32198100 1.23288100
183
Table S1 Entry 18
Al -0.10569200 1.48618600 -1.79098500
Al -3.25319800 1.09292000 -0.87779900
Al 0.49260000 1.79472000 1.33524100
Al 2.57279700 -0.38670900 1.01227300
O 1.05053000 0.14450200 1.79110900
O 1.02547800 1.77570600 -0.41908100
O -1.60560500 0.57269800 -1.33281100
O -1.30624200 1.77172000 1.32972400
C -0.35555100 3.00450600 -2.97642200
H -0.48651800 2.68693300 -4.01319900
H -1.25271300 3.55776100 -2.68421300
H 0.47776300 3.71051600 -2.94103500
C -4.40528900 0.72758200 -2.42210200
H -3.98055800 1.25710900 -3.28153600
H -4.35017400 -0.33650000 -2.67059600
H -5.46252700 0.98828500 -2.37149400
C 1.29847300 3.21564400 2.39983100
H 0.70478000 4.13174800 2.41202200
H 1.42535400 2.89156500 3.43648600
H 2.29315000 3.48605500 2.03058200
Al 0.20389200 -1.26400000 2.55406100
O -0.60590800 -2.09487600 -0.59393300
C 0.20429200 -1.27966600 4.49357900
H 1.16757300 -0.96437800 4.89929700
H -0.55095200 -0.58177800 4.86548300
H -0.02366100 -2.26235400 4.91087200
Al -0.98731800 -1.01723900 -1.98381000
O 2.17877200 -1.26913100 -0.50913000
C -1.93538800 -1.83886000 -3.47008400
H -2.91343700 -2.24688700 -3.20938600
H -2.09353500 -1.10428700 -4.26372400
H -1.35198400 -2.66236100 -3.89123500
H -2.97281200 -0.12621400 4.41451700
C -2.90345700 0.79235800 3.82864300
Al -2.35324900 0.43143400 1.99329300
H -2.19268500 1.45680400 4.32824000
H -3.87848500 1.28338700 3.87415700
O -1.45090100 -1.14036400 1.82240800
O -3.59078500 0.25953100 0.68466600
Al -1.83328700 -2.49005200 0.68498400
C -1.59094700 -4.24746100 1.51804000
H -0.65892600 -4.31918800 2.08343600
H -2.40265700 -4.43998900 2.22708000
H -1.58254500 -5.06834800 0.79422900
Al 1.07012800 -2.68549200 -0.17644200
O 1.15613100 -2.52840600 1.63340800
C 1.37247900 -4.33185800 -1.16754100
H 0.83625900 -4.29154900 -2.12098000
H 2.42135400 -4.53839000 -1.37998500
H 0.97327800 -5.18956200 -0.61764300
H 3.71659900 -1.68404300 -4.07147800
C 2.71435100 -1.84162100 -3.66822200
Al 2.22578800 -0.62996000 -2.22046500
H 2.65022800 -2.89360300 -3.38082400
H 2.00798900 -1.68578000 -4.48847900
O 0.52945100 -0.10651400 -2.41064000
H 3.32060200 4.20585900 -2.01059500
C 3.25293900 3.93308800 -0.95411100
Al 2.79141800 2.06211800 -0.73538600
H 2.48736300 4.56919200 -0.50269000
H 4.20948200 4.18725100 -0.49294700
O 3.47371900 1.11153100 0.67746300
H -4.07418000 3.34709200 2.63120400
C -3.18646200 3.96785000 2.47896900
Al -2.10893700 3.39435900 0.93734100
H -3.52159100 5.00636300 2.41403900
H -2.59489700 3.88805500 3.39615900
O -3.24939700 2.84270900 -0.42048800
C -0.81073500 4.64386900 0.11367900
H -1.21563600 5.10195800 -0.79456600
H -0.57053800 5.45847200 0.80326800
H 0.14224400 4.19946000 -0.18456800
O -3.48078800 -2.38307100 -0.06864100
Al -4.66462300 -1.21592700 0.79770800
C -6.37862100 -1.01442100 -0.14503300
C -4.75411500 -1.80041500 2.68163200
H -6.97954200 -1.92739400 -0.10473300
H -6.95685700 -0.25344800 0.39108800
H -6.32414700 -0.70058500 -1.18728600
H -5.07872700 -0.98776400 3.33749900
H -5.49513700 -2.59771400 2.79810000
H -3.81412900 -2.17881200 3.09692900
H 4.65435500 3.73979700 2.25616300
C 5.57521400 3.24412800 1.93795000
Al 5.21514000 1.55298800 1.02592500
H 6.18452300 3.10532000 2.83400600
H 6.10558700 3.94678100 1.28773600
O 3.25675400 0.84513600 -2.01972800
C 6.35881100 0.00499500 1.73094000
H 7.08239600 0.33329900 0.96938000
H 6.92935300 0.13010400 2.65774100
H 6.28541400 -1.06364500 1.49973200
H 5.14933300 1.12944900 -4.31820700
C 5.96903500 1.36943300 -3.62606100
Al 5.05769000 0.51434900 -2.01783900
H 6.14526700 2.42383100 -3.88337300
H 6.83520400 0.80005300 -3.96550900
O 5.64264500 1.67796200 -0.73838200
C 5.62897600 -1.27606400 -1.42509800
H 6.62535200 -1.02283500 -1.02510200
H 5.04056700 -1.54440700 -0.53361600
Al -4.00522900 -3.82628800 -0.99723800
C -2.57708200 -4.81567400 -1.88947900
H -2.74995300 -4.87986400 -2.96639100
H -1.59861600 -4.34893800 -1.74903900
H -2.50695900 -5.83808600 -1.50826700
Al 2.80476100 -3.06874200 2.37024800
C 2.64140200 -3.59744400 4.25117400
H 2.64317600 -2.76451000 4.95749700
H 1.71720300 -4.15710300 4.42322800
H 3.47077500 -4.25591500 4.52348700
C 3.76915600 -4.20321300 1.08866200
H 4.75108200 -4.42315300 1.52283600
H 3.29739300 -5.16283900 0.86787400
H 3.95454400 -3.69787100 0.13579500
Al 6.84982400 2.54727200 -1.75811300
C 8.61358600 1.70488300 -1.67011300
H 8.54047200 0.61358500 -1.65237300
H 9.24016200 1.97719200 -2.52309800
H 9.15746800 2.00787900 -0.77042900
C 6.58455200 4.45503400 -2.07662900
H 7.37877500 4.84600800 -2.71836000
H 5.62842800 4.68615600 -2.54873200
H 6.62162600 5.02375400 -1.14322800
Al -4.57079100 3.88694900 -1.01381900
C -4.78563100 4.04733400 -2.94589700
H -3.84449200 3.84468700 -3.46378000
H -5.52419300 3.34581200 -3.33968400
H -5.10428900 5.05273500 -3.22939800
C -4.38352600 5.82398300 -0.24188200
C -6.18664500 3.02189200 0.04818900
Al -6.34762700 5.13073500 0.41804500
H -5.76349600 2.53536500 0.93019100
H -7.26692700 3.11780400 0.21955900
H -6.17422100 2.28135400 -0.76212700
H -4.58470900 6.52969800 -1.04873500
H -3.29814100 5.65566600 -0.24012200
H -4.49861000 6.36242600 0.70765800
C -7.52260600 5.92212700 -0.93441800
H -8.57180400 5.68144300 -0.74393900
H -7.44297300 7.01243400 -0.94405600
H -7.28640600 5.57155100 -1.94268200
C -6.60908300 5.32720100 2.34180900
H -6.45450800 6.36283000 2.65738100
H -7.63862800 5.07015600 2.60641800
H -5.94678500 4.70280600 2.94194100
Al 4.75017700 -0.62464400 3.23411500
C 4.06417200 1.02310200 4.04495900
H 3.47816500 1.65281900 3.36992900
H 3.39365600 0.74285700 4.86457100
H 4.84925100 1.64901500 4.47533700
C 5.75499300 -2.00590800 4.18541000
H 5.94499600 -2.87790300 3.55154100
H 6.72559500 -1.64358300 4.53343500
H 5.21009500 -2.36154300 5.06292000
O 3.51022000 -1.35621300 2.14892600
C -4.99276200 -4.95589900 0.48387400
C -5.48099800 -3.29272100 -2.36758300
Al -6.37428300 -4.87539700 -1.16264200
H -5.30187000 -4.27278300 1.27699500
H -3.98131800 -5.30018800 0.73287700
H -5.56813400 -5.88051300 0.62582000
H -5.05376200 -2.28375400 -2.30848200
H -6.54827900 -3.04042600 -2.41625500
H -5.19623600 -3.71562300 -3.33174700
C -6.09513500 -6.43620400 -2.31009400
H -5.03819300 -6.57689000 -2.55323900
H -6.44741000 -7.35716400 -1.83860200
H -6.63235500 -6.33617600 -3.25693900
C -8.08221900 -4.37262400 -0.35130400
H -7.96478300 -3.88824800 0.62049300
H -8.66678000 -3.69653300 -0.98019400
H -8.69143800 -5.26707900 -0.19526700
C 5.80578600 -2.52394500 -2.29983200
C 6.60734500 -3.59697400 -1.56053700
C 6.49792800 -2.18651900 -3.61863400
H 4.81844200 -2.93785200 -2.52192200
H 6.14557500 -3.84663500 -0.60423200
H 6.68537400 -4.51349000 -2.14972700
H 7.62135400 -3.23675200 -1.36238600
H 5.91157700 -1.49196900 -4.22494500
H 7.46822500 -1.71798100 -3.42264000
H 6.67526600 -3.08237000 -4.21679400
183
Table S1 Entry 19
Al -0.10740500 1.46083900 -1.74121500
Al -3.26323200 1.35630900 -0.78017400
Al 0.56518200 1.47984600 1.39567900
Al 2.39263600 -0.88109500 0.87522900
O 0.95203900 -0.24686000 1.72660000
O 1.05861800 1.52872100 -0.36875900
O -1.69280100 0.69081800 -1.31266300
O -1.22337300 1.65454100 1.43569400
C -0.19148600 3.08107700 -2.80922800
H -0.40702200 2.86087100 -3.85704900
H -0.98882800 3.73023000 -2.43638100
H 0.73392600 3.66126300 -2.76927200
C -4.47253100 1.23509000 -2.31905200
H -4.00232700 1.77173900 -3.14986800
H -4.54242100 0.19172400 -2.64078300
H -5.49254400 1.60850800 -2.22755900
C 1.56648100 2.71594400 2.52437400
H 1.06819100 3.67832400 2.65641600
H 1.72039100 2.28619800 3.51809300
H 2.56048600 2.92731500 2.11523800
Al -0.03924700 -1.60585900 2.40347700
O -0.98171400 -2.11414000 -0.77874200
C -0.01514000 -1.75217200 4.33703000
H 0.98797000 -1.59954000 4.73966100
H -0.66149100 -0.98369200 4.77021300
H -0.37134400 -2.71955200 4.69616700
Al -1.26539800 -0.90972200 -2.08491800
O 1.87577800 -1.59816700 -0.69086700
C -2.32555200 -1.51207800 -3.60031500
H -3.34212000 -1.81639200 -3.34582600
H -2.40457200 -0.71153900 -4.34019500
H -1.85248800 -2.36922600 -4.08724600
H -3.04808900 -0.26784300 4.40963900
C -2.89323400 0.67757900 3.88619000
Al -2.40595000 0.39168900 2.02014000
H -2.11297900 1.23127200 4.41603000
H -3.81316800 1.25914200 3.98336900
O -1.67938600 -1.24939100 1.71636500
O -3.66901900 0.45319600 0.72645200
Al -2.22546000 -2.46483600 0.49647600
C -2.17272200 -4.29370000 1.19848600
H -1.24287900 -4.51332800 1.72805800
H -2.98557300 -4.44216400 1.91677300
H -2.27675500 -5.05502100 0.41917400
Al 0.62624900 -2.91013500 -0.43864700
O 0.74805300 -2.90102200 1.37659000
C 0.73021800 -4.49420200 -1.56038800
H 0.25687200 -4.28702800 -2.52580600
H 1.74271100 -4.84509700 -1.75435000
H 0.17346000 -5.32038500 -1.10744000
H 2.98602300 -1.70151400 -4.56988700
C 2.32912700 -2.12286200 -3.80339900
Al 1.96530000 -0.86316600 -2.36083000
H 2.79364700 -3.04386000 -3.44687200
H 1.39688900 -2.39694100 -4.30556500
O 0.33570700 -0.14378300 -2.48676100
H 3.73077400 3.73425600 -1.86805500
C 3.51693200 3.46308800 -0.83048700
Al 2.83403500 1.65157000 -0.71153500
H 2.78744700 4.18150400 -0.44911500
H 4.44199400 3.59812400 -0.26523100
O 3.45368600 0.52172900 0.59272700
H -3.78102200 3.41614400 2.90221200
C -2.83920100 3.95610300 2.76829500
Al -1.84668300 3.37878400 1.17223800
H -3.07213800 5.02421600 2.77310200
H -2.24415600 3.76294600 3.66618200
O -3.05529700 3.05754900 -0.20018500
C -0.42164400 4.53282900 0.42166500
H -0.77987800 5.10615500 -0.43951100
H -0.07959300 5.25631200 1.16752200
H 0.46895500 4.00594400 0.07017800
O -3.86168500 -2.12388500 -0.21140300
Al -4.89741900 -0.90086200 0.75987400
C -6.59341900 -0.44659500 -0.12550900
C -5.01990200 -1.60773000 2.59948000
H -7.28854600 -1.29094400 -0.13998900
H -7.07816200 0.32766600 0.47973500
H -6.52166100 -0.06091600 -1.14234800
H -5.25558300 -0.81795300 3.31812800
H -5.83314400 -2.33679600 2.67343700
H -4.11589900 -2.10415700 2.96767800
H 5.04610200 2.65647600 2.52920700
C 5.86449800 2.21437400 1.95557800
Al 5.25385800 0.70097000 0.87886300
H 6.63422700 1.92090700 2.67427500
H 6.28684300 3.00722800 1.33132100
O 3.12229400 0.51455000 -2.11544400
C 6.14023600 -1.11129800 1.25777300
H 6.83112500 -0.80604000 0.45817900
H 6.82922400 -1.27307800 2.09385600
H 5.79619400 -2.08518100 0.89062500
H 4.87943300 1.17590000 -4.38678300
C 5.79798800 1.11182500 -3.78682600
Al 4.88810400 0.08650000 -2.27363500
H 6.19218500 2.13025500 -3.91476200
H 6.47921600 0.44474200 -4.31786800
O 5.63762600 0.97349900 -0.87916200
C 5.21602100 -1.83896500 -2.22827300
H 5.08840400 -2.33230100 -3.19295700
H 6.24875600 -2.01120500 -1.90913700
H 4.56764300 -2.35887200 -1.51400100
Al -4.55438400 -3.42968000 -1.22942600
C -3.25757300 -4.50223300 -2.22068700
H -3.45307100 -4.46802400 -3.29511300
H -2.23051800 -4.15888300 -2.07063000
H -3.29726500 -5.55133900 -1.91500900
Al 2.33487900 -3.67242500 2.04171400
C 2.14891300 -4.28707600 3.89530800
H 2.31596600 -3.51067700 4.64533900
H 1.15290700 -4.69872600 4.08215100
H 2.86840600 -5.08709500 4.09050900
C 3.14271400 -4.85005500 0.69178600
H 4.06421200 -5.25592400 1.12337300
H 2.52664600 -5.70448400 0.40366300
H 3.43033100 -4.32620200 -0.22458700
Al 6.90683000 1.83128600 -1.84601700
C 8.57588900 0.80666700 -2.02523300
H 8.94250800 0.87998400 -3.05629100
H 8.39692300 -0.26404700 -1.85221700
C 6.94624400 3.78485600 -1.79210200
H 7.76751100 4.15806200 -2.41083400
H 6.02596800 4.25855700 -2.13587800
H 7.12890700 4.14687600 -0.77589900
Al -4.25383400 4.28507600 -0.69686600
C -4.47015900 4.60264800 -2.60929200
H -3.56814000 4.32077300 -3.15876700
H -5.29541400 4.02636100 -3.03309000
H -4.66459400 5.65665300 -2.81909300
C -3.83423300 6.13033500 0.19993900
C -5.94670100 3.54120900 0.33533300
Al -5.85632300 5.62292300 0.85227300
H -5.57180900 2.94749300 1.17231400
H -7.00592100 3.74918500 0.53629500
H -6.03171400 2.86432200 -0.52458500
H -3.95814900 6.90561800 -0.55709700
H -2.77605600 5.83760500 0.17568800
H -3.87881100 6.61670200 1.18296000
C -6.94606400 6.63838100 -0.41946500
H -8.01420400 6.50520500 -0.22890100
H -6.74221600 7.71042300 -0.35342300
H -6.76018900 6.33695300 -1.45384500
C -6.06959900 5.70916100 2.79018400
H -5.75405100 6.68037800 3.18151200
H -7.12443300 5.59316400 3.05449300
H -5.50706300 4.94526900 3.32760300
Al 4.64072800 -1.57617600 2.92203400
C 4.23238600 0.06732900 3.90883200
H 3.61442000 0.78052500 3.35637500
H 3.65154200 -0.22720100 4.79004300
H 5.11166500 0.60415400 4.26995300
C 5.51469900 -3.14616500 3.69143700
H 5.61704600 -3.95482700 2.96140700
H 6.51730800 -2.91724900 4.06199000
H 4.94463700 -3.54397200 4.53444200
O 3.22604400 -2.04143400 1.90788600
C -5.64537300 -4.54915400 0.18522100
C -5.97875200 -2.63577600 -2.52711900
Al -7.02693900 -4.19708200 -1.42505000
H -5.87072600 -3.89565900 1.02979300
H -4.67588700 -5.01884100 0.39265300
H -6.31779900 -5.41327700 0.27058000
H -5.44652800 -1.68501500 -2.39869600
H -7.01352100 -2.26927700 -2.53923400
H -5.74944600 -3.01089600 -3.52525600
C -6.93617400 -5.68851200 -2.68911300
H -5.90453300 -5.92651900 -2.96308600
H -7.38377200 -6.59770700 -2.27974100
H -7.46998900 -5.45843900 -3.61500300
C -8.66017000 -3.57253400 -0.54678300
H -8.48014500 -3.18068300 0.45663800
H -9.17121100 -2.78913500 -1.11201300
H -9.36426400 -4.40321600 -0.44802200
C 9.67191400 1.29034300 -1.06056900
C 10.99092000 0.55044100 -1.27954000
C 9.22236300 1.13944900 0.39257900
H 9.84981600 2.35647400 -1.24561700
H 11.34057400 0.66986200 -2.30634100
H 11.77294200 0.91300400 -0.60816000
H 10.85551100 -0.51896300 -1.09500100
H 8.30415600 1.70035800 0.60235900
H 9.03245400 0.08585600 0.61970000
H 9.98246600 1.49676800 1.08981300
183
Table S1 Entry 20
Al -0.06638700 1.45766000 -1.96308000
Al -3.13432400 1.27640100 -0.77501800
Al 0.81336600 1.55232300 1.12002400
Al 2.68025100 -0.74137800 0.52874300
O 1.26990600 -0.15644900 1.46450800
O 1.18446200 1.57846200 -0.67393700
O -1.58923800 0.64364500 -1.41017600
O -0.97060300 1.66655500 1.29580600
C -0.27774700 3.07175900 -3.02210800
H -0.69814100 2.85892300 -4.00741900
H -0.95549900 3.76320000 -2.51272400
H 0.66644500 3.60329600 -3.16792500
C -4.43539400 1.09524300 -2.23142500
H -4.03140100 1.62994500 -3.09769300
H -4.48874400 0.04424600 -2.53095400
H -5.46027700 1.43741300 -2.08866100
C 1.90386800 2.82950200 2.11119700
H 1.34372400 3.36077600 2.88563800
H 2.72144700 2.29985400 2.60653500
H 2.34998600 3.58896600 1.46239200
Al 0.38011100 -1.55148800 2.20595400
O -0.74969700 -2.12631500 -0.90382900
C 0.50617700 -1.74970400 4.13060400
H 1.53426800 -1.85429300 4.47827300
H 0.07927000 -0.87173500 4.62469300
H -0.05064100 -2.62293200 4.47979900
Al -1.16633100 -0.95042000 -2.19848700
O 2.09373500 -1.50195200 -0.99493800
C -2.30588400 -1.60173600 -3.63395100
H -3.29668700 -1.92710500 -3.31294800
H -2.45121900 -0.81403300 -4.37761200
H -1.84203000 -2.45353100 -4.13878000
H -2.45979400 -0.30717900 4.40608000
C -2.39962300 0.64234000 3.87033500
Al -2.06165800 0.36810000 1.96969200
H -1.60037100 1.23416700 4.32596900
H -3.33258700 1.18111600 4.05164000
O -1.30981600 -1.25153000 1.62315700
O -3.41373800 0.38493500 0.76687300
Al -1.89359700 -2.49908300 0.45584000
C -1.73683700 -4.31598800 1.17162000
H -0.77114900 -4.49545000 1.64984000
H -2.50186000 -4.48468400 1.93641800
H -1.85672400 -5.08961200 0.40683900
Al 0.90752300 -2.85620500 -0.66242600
O 1.14570100 -2.82333600 1.13699100
C 0.99195300 -4.45242200 -1.76883200
H 0.43319800 -4.28536000 -2.69533300
H 2.00001300 -4.76329700 -2.03890500
H 0.51092600 -5.29268800 -1.25830200
H 2.89233300 -1.65484600 -4.95462500
C 2.33416200 -2.08786200 -4.11941000
Al 2.03730800 -0.80343200 -2.68326000
H 2.87930200 -2.97291300 -3.78723000
H 1.37541100 -2.42442200 -4.52453800
O 0.37836000 -0.14070600 -2.71764800
H 3.68567600 3.81503200 -2.43092900
C 3.51825500 3.59731400 -1.37251300
Al 2.92763100 1.76462500 -1.13785200
H 2.76644900 4.30285100 -1.01055100
H 4.45367100 3.80886300 -0.84932900
O 3.67198000 0.69147900 0.15188800
H -3.52320400 3.31256400 2.88904900
C -2.61887000 3.90164400 2.71003700
Al -1.67199000 3.36476200 1.07221300
H -2.91029000 4.95528600 2.71994800
H -1.97519500 3.74905900 3.58170800
O -2.93439000 2.99535500 -0.23953000
C -0.28715000 4.54333100 0.29168800
H -0.71755100 5.30643800 -0.36446500
H 0.25618800 5.07314600 1.07906400
H 0.46167300 4.02857100 -0.31592200
O -3.58281400 -2.20994800 -0.14237100
Al -4.58709400 -1.01254800 0.89261900
C -6.35527500 -0.62474900 0.12471500
C -4.55543400 -1.70639000 2.74130200
H -7.01518800 -1.49659900 0.15067000
H -6.82989900 0.12713400 0.76503000
H -6.36619800 -0.23305600 -0.89244900
H -4.75685200 -0.91691800 3.47072200
H -5.34330000 -2.45377100 2.87963100
H -3.61528900 -2.17839500 3.04564200
H 5.31755800 3.15032100 1.54519600
C 6.14681900 2.51403000 1.22013200
Al 5.48744400 0.93146200 0.27825100
H 6.72440200 2.26641300 2.11303700
H 6.78386300 3.12853500 0.57651200
O 3.15805300 0.61374000 -2.54295300
C 6.44512400 -0.83501200 0.63215800
H 7.17444100 -0.50395700 -0.12311600
H 7.11357100 -1.04561000 1.47586000
H 6.09137800 -1.78711600 0.22162300
H 4.73517700 1.34802200 -4.96019000
C 5.69123500 1.29113700 -4.42168800
Al 4.92013600 0.25355000 -2.84135600
H 6.07926800 2.30508200 -4.59380600
H 6.33767200 0.61649700 -4.98627900
O 5.71708000 1.18380500 -1.50733700
C 5.32796800 -1.65686700 -2.82564800
H 5.16625800 -2.14865000 -3.78625800
H 6.38363000 -1.78616500 -2.56705400
H 4.74530800 -2.21001400 -2.08126800
Al -4.30529800 -3.54581200 -1.09965100
C -3.04640000 -4.59280400 -2.16451200
H -3.31363900 -4.57671800 -3.22381800
H -2.02184400 -4.21937900 -2.08692400
H -3.03565500 -5.63886000 -1.84632600
Al 2.80084300 -3.53037800 1.69059800
C 2.67548800 -4.31250800 3.48533100
H 2.90202200 -3.64828200 4.31958800
H 1.66314700 -4.69255500 3.65594100
H 3.35470100 -5.16659600 3.55713600
C 3.62083400 -4.58947600 0.25155900
H 4.61429400 -4.88843700 0.60484300
H 3.08614900 -5.50873200 0.00317800
H 3.77366500 -4.03381800 -0.67816600
Al 6.87629400 2.10050400 -2.55418700
C 8.55520200 1.11828400 -2.77362400
H 8.39197400 0.04233600 -2.88078800
H 9.11506700 1.45345100 -3.65034100
H 9.21109500 1.26093200 -1.90935500
C 6.79018700 4.05265000 -2.57225900
H 7.62032400 4.45429400 -3.16002500
H 5.86397000 4.44791700 -2.99165900
H 6.88242300 4.46933700 -1.56577900
Al -4.21534800 4.16388400 -0.67289900
C -4.54968300 4.45328800 -2.57236900
H -3.67080000 4.19006600 -3.16687700
H -5.37988200 3.84851300 -2.94344600
H -4.78573000 5.49863000 -2.78268800
C -3.82541100 6.03542800 0.18272400
C -5.81333800 3.36255400 0.46197300
Al -5.78115800 5.45256900 0.95521400
H -5.35972100 2.78587000 1.27146000
H -6.86198200 3.53322400 0.73972500
H -5.93734600 2.68085800 -0.38885300
H -4.03035400 6.80164700 -0.56581000
H -2.76291800 5.77818000 0.07991200
H -3.81398500 6.52262700 1.16581800
C -6.98985500 6.40440300 -0.25703800
H -8.03755300 6.22138900 -0.00438300
H -6.83501200 7.48554400 -0.20838000
H -6.84932800 6.10425200 -1.29895600
C -5.88271000 5.54904400 2.90221100
H -5.51761900 6.50979100 3.27577200
H -6.92414900 5.46288000 3.22458200
H -5.31315500 4.76876000 3.40799700
Al 5.07686100 -1.34616700 2.45939700
C 4.82501200 0.33100500 3.46507600
H 4.60778100 1.18948300 2.82315700
H 5.77825000 0.57939200 3.95389700
C 6.04458200 -2.92138200 3.10068000
H 6.31967400 -3.59282800 2.28217500
H 6.96886700 -2.64057000 3.61351100
H 5.45158500 -3.50318300 3.81117100
O 3.59664600 -1.84232200 1.56393400
C -5.26135100 -4.68454700 0.39625700
C -5.83956900 -2.80958800 -2.30214900
Al -6.75990500 -4.39284700 -1.11824300
H -5.44539500 -4.03053000 1.25052000
H -4.26691900 -5.12570300 0.53728300
H -5.90127700 -5.56626700 0.53547200
H -5.33813500 -1.83786500 -2.21360000
H -6.88658800 -2.48351200 -2.24901800
H -5.66204400 -3.18398700 -3.31107600
C -6.70712000 -5.89321900 -2.37373500
H -5.68985700 -6.10017500 -2.71760800
H -7.09428700 -6.81233700 -1.92662800
H -7.31183400 -5.69052800 -3.26165000
C -8.34928500 -3.81114200 -0.13618400
H -8.11473200 -3.40707000 0.85100500
H -8.92067200 -3.04742300 -0.66963500
H -9.01948400 -4.66198800 0.01365700
C 3.72689400 0.25546300 4.54216900
C 3.65675300 1.54819800 5.35550500
C 3.94291900 -0.92963300 5.48142100
H 2.76212400 0.12111200 4.03556800
H 3.51617100 2.41782900 4.71177600
H 2.83632900 1.52025100 6.07673200
H 4.58914000 1.68971500 5.90961900
H 3.92139000 -1.88520000 4.95101400
H 4.91825500 -0.84968800 5.97065700
H 3.17631900 -0.96935400 6.25796700
183
Table S1 Entry 21
Al -0.37635400 1.71752800 -1.76686000
Al -3.39401400 1.17348600 -0.54589200
Al 0.58999600 1.59324100 1.28823700
Al 2.60826300 -0.49651900 0.41903500
O 1.19448000 -0.09595800 1.44122100
O 0.90256800 1.82584300 -0.50203600
O -1.81687100 0.73647100 -1.26241200
O -1.19514600 1.55261800 1.49955500
C -0.74921700 3.38911700 -2.68277700
H -1.02332800 3.22430400 -3.72703600
H -1.58759400 3.89614800 -2.19655600
H 0.09609400 4.08145500 -2.65990700
C -4.72201600 1.02173200 -1.98065400
H -4.39308900 1.66839900 -2.80108000
H -4.70813800 0.00343500 -2.38052000
H -5.76347900 1.26745700 -1.77281200
C 1.55030700 2.85341400 2.42571300
H 0.97501700 3.75244500 2.65491400
H 1.81678000 2.38183900 3.37576400
H 2.48755300 3.18474000 1.96567800
Al 0.43006800 -1.60582300 2.09112300
O -0.75473800 -1.99316200 -1.02443900
C 0.65602600 -1.88189700 3.99732400
H 1.66613800 -1.62777000 4.32411000
H -0.03688900 -1.23592500 4.54376300
H 0.45764600 -2.90988800 4.30626100
Al -1.29375500 -0.74210300 -2.19875700
O 2.02408900 -1.15168400 -1.15009900
C -2.41998100 -1.35705100 -3.66061600
H -3.36875800 -1.79419800 -3.34518200
H -2.65520500 -0.52185000 -4.32517200
H -1.90363600 -2.11765200 -4.25267100
H -2.50220100 -0.77874300 4.45420800
C -2.50502700 0.21366000 3.99923100
Al -2.16896500 0.12152000 2.08089000
H -1.74385900 0.81620900 4.50286900
H -3.47040900 0.67338500 4.22403200
O -1.29923800 -1.39856400 1.58559700
O -3.55033400 0.12462100 0.91171400
Al -1.82136100 -2.57974600 0.32221900
C -1.49712600 -4.43475300 0.86418200
H -0.50953600 -4.57577100 1.30918300
H -2.22818200 -4.73645500 1.62120200
H -1.57055500 -5.14292000 0.03293400
Al 0.95679900 -2.61552400 -0.89655100
O 1.25240900 -2.72256300 0.89530300
C 1.12777600 -4.08589700 -2.15656800
H 0.54235200 -3.86314400 -3.05477800
H 2.14971900 -4.29598900 -2.46862800
H 0.71456700 -5.00564600 -1.73128400
H 2.78102300 -0.84497700 -5.09934900
C 2.23288900 -1.39059600 -4.32572200
Al 1.87064500 -0.29330200 -2.75529400
H 2.81177500 -2.28432700 -4.08621600
H 1.29303200 -1.71822400 -4.77919100
O 0.16650500 0.23386500 -2.67735400
H 3.09690800 4.46841100 -1.99997500
C 3.07322700 4.06412200 -0.98456500
Al 2.61436200 2.17965200 -0.98512800
H 2.33445900 4.64022200 -0.42205700
H 4.05203500 4.25569300 -0.53879100
O 3.47595900 1.03795500 0.16288700
H -3.78899400 2.88735800 3.31469500
C -2.92588500 3.53978000 3.15333800
Al -2.03080900 3.20474300 1.43497400
H -3.26983600 4.57073200 3.27111500
H -2.23486100 3.34516800 3.97915400
O -3.32306500 2.84110200 0.15151000
C -0.82707400 4.57214400 0.65659300
H -1.33543100 5.16066000 -0.11414400
H -0.49107400 5.27413200 1.42527900
H 0.07410500 4.18180900 0.17696400
O -3.54504700 -2.38578000 -0.21236900
Al -4.61230400 -1.36369600 0.94065200
C -6.42438100 -1.04879300 0.24433300
C -4.48716900 -2.20990000 2.72046900
H -7.01809400 -1.96689900 0.21534200
H -6.93429400 -0.38699600 0.95342800
H -6.49262000 -0.58055700 -0.73752900
H -4.73217400 -1.50318700 3.51819200
H -5.21414400 -3.02416300 2.80439800
H -3.50836000 -2.63312400 2.96943000
H 5.02601400 3.26770600 2.05104400
C 5.84306400 2.88743000 1.43243400
Al 5.26372100 1.40156500 0.30296200
H 6.64508400 2.59394200 2.11450600
H 6.21266400 3.72724600 0.83656600
O 2.88868300 1.18842800 -2.49894900
C 6.39297900 -0.30139100 0.46809000
H 6.99937500 0.14811100 -0.33238300
H 7.14522100 -0.43162400 1.25502200
H 6.15191700 -1.28304500 0.04374100
H 4.37777100 2.18009000 -4.87987200
C 5.34180300 2.15824200 -4.35321000
Al 4.66785100 0.96756400 -2.83961100
H 5.65063300 3.20813600 -4.45644000
H 6.02933200 1.57426600 -4.96804300
O 5.43614500 1.84775900 -1.45243100
C 5.19199700 -0.91211900 -2.95091000
H 5.03899300 -1.35388600 -3.93679600
H 6.25875400 -0.99441900 -2.72041800
H 4.65761200 -1.54222800 -2.23108400
Al -4.18032900 -3.68897800 -1.27015900
C -2.87167700 -4.52456400 -2.45510500
H -3.17104300 -4.43723300 -3.50226200
H -1.88077500 -4.07138500 -2.36620300
H -2.76269800 -5.58988700 -2.23425400
Al 2.96902600 -3.35198700 1.35382200
C 3.03074600 -4.10390300 3.16482000
H 3.16486800 -3.36449000 3.95756300
H 2.11521000 -4.65516300 3.39829300
H 3.85996000 -4.81289100 3.23976600
C 3.75278100 -4.34877200 -0.14811000
H 4.73941700 -4.70396600 0.16835500
H 3.18414600 -5.23003400 -0.45290100
H 3.91231400 -3.73492400 -1.03948400
Al 6.50111100 2.92045200 -2.44737400
C 8.24309000 2.08784600 -2.76751300
H 8.15516300 1.01565300 -2.96436200
H 8.76217800 2.53497400 -3.61893200
H 8.90189700 2.20435700 -1.90163700
C 6.25224500 4.85353400 -2.32038700
H 6.99356700 5.36721700 -2.93881400
H 5.26367200 5.18762900 -2.63862700
H 6.39169400 5.21085900 -1.29649000
Al -4.69831400 3.94514900 -0.12983200
C -5.13341900 4.37707100 -1.98173600
H -4.26174700 4.25142500 -2.62933400
H -5.92286600 3.73677200 -2.38112500
H -5.46831600 5.41176700 -2.08178800
C -4.41397600 5.75407300 0.88527600
C -6.18425100 2.91744900 0.97686000
Al -6.29262000 4.94976200 1.66002600
H -5.66088500 2.31380500 1.72219700
H -7.23546700 2.97453600 1.28895000
H -6.27379600 2.30203900 0.07228900
H -4.70115900 6.56418500 0.21388400
H -3.33605300 5.59898000 0.74266500
H -4.41967600 6.15215800 1.90815900
C -7.61062400 5.91189800 0.57680500
H -8.63236400 5.63159800 0.84607400
H -7.52987000 6.99312800 0.71689900
H -7.49003600 5.71425400 -0.49170200
C -6.32980700 4.86763800 3.60937000
H -6.11769100 5.84556500 4.05058400
H -7.32786900 4.58001600 3.95164200
H -5.61722800 4.15940400 4.03288900
Al 5.10714000 -1.06746000 2.19590900
C 4.59013800 0.44615800 3.33376700
H 3.84657600 1.11303500 2.88774900
H 4.12199800 0.01677600 4.22722600
H 5.42174600 1.06372000 3.67736900
C 6.18032300 -2.61055900 2.77486800
H 6.03373600 -3.43466800 2.06392100
H 5.73106000 -2.96425900 3.71386400
O 3.66442600 -1.62440800 1.26785900
C -4.99145200 -5.03130800 0.13960100
C -5.80543000 -2.98241300 -2.36612200
Al -6.55900800 -4.72993600 -1.30129700
H -5.18701900 -4.46818900 1.05392400
H -3.96373200 -5.40870700 0.20713400
H -5.56237700 -5.96595000 0.22174000
H -5.37880800 -1.98415900 -2.20741000
H -6.87263700 -2.74782100 -2.25954000
H -5.63082900 -3.25591800 -3.40743000
C -6.42944500 -6.10734900 -2.68574000
H -5.40922100 -6.20346000 -3.06781000
H -6.73301100 -7.08926000 -2.31394400
H -7.07206400 -5.87618200 -3.53939800
C -8.15399100 -4.36445800 -0.22847100
H -7.91706400 -4.02014300 0.78057000
H -8.80598000 -3.61311500 -0.68088700
H -8.74547300 -5.27854800 -0.12758200
C 7.68405400 -2.40938800 3.01481800
C 8.33815500 -3.68313400 3.55049100
C 7.93986200 -1.24632600 3.97348300
H 8.16369400 -2.17487300 2.05707500
H 8.16845500 -4.52359100 2.87530800
H 9.41603400 -3.55798400 3.67763200
H 7.91080400 -3.94375500 4.52258900
H 7.58243300 -0.29317700 3.57206700
H 7.41706700 -1.41681700 4.91896500
H 9.00360700 -1.13464800 4.19204200
183
Table S1 Entry 22
Al 0.10507500 1.40033200 -1.64800500
Al -3.05539600 1.59440900 -0.72164700
Al 0.73135600 1.21502400 1.49202200
Al 2.30230000 -1.30313700 0.88345200
O 0.92343100 -0.55756400 1.74505600
O 1.25341700 1.29123000 -0.26305200
O -1.55790200 0.78538500 -1.26310700
O -1.02909600 1.57801400 1.52494300
C 0.20178300 3.06593600 -2.64221700
H -0.06070800 2.92287600 -3.69272700
H -0.50087400 3.79025800 -2.22062000
H 1.19311800 3.52448800 -2.60204400
C -4.24614000 1.66915200 -2.27794200
H -3.70850300 2.19006700 -3.07731800
H -4.42048600 0.65488000 -2.64910900
H -5.22235000 2.14455000 -2.18143600
C 1.84726500 2.27974000 2.68655600
H 1.43197200 3.26723900 2.89725300
H 1.97880200 1.76701900 3.64335000
H 2.84930400 2.43975200 2.27355200
Al -0.21320300 -1.83262400 2.35327000
O -1.16016100 -2.09859600 -0.85373100
C -0.22623200 -2.06515500 4.27848200
H 0.78362200 -2.05024600 4.69275200
H -0.78213300 -1.24497600 4.74141800
H -0.69797400 -2.99815300 4.59251600
Al -1.29604400 -0.81447100 -2.10605900
O 1.73696300 -1.89019100 -0.71820000
C -2.39181100 -1.23596400 -3.65663300
H -3.43604800 -1.45116800 -3.42494200
H -2.38305900 -0.39857000 -4.35886100
H -1.99798600 -2.11211900 -4.17915000
H -3.08033600 -0.27527500 4.39223900
C -2.82116700 0.67236600 3.91610900
Al -2.34602900 0.42328300 2.04136900
H -1.99178600 1.11357700 4.47618800
H -3.67497400 1.34318200 4.03749200
O -1.79771700 -1.27265800 1.67175100
O -3.57777300 0.67760300 0.73994300
Al -2.45172200 -2.36889300 0.39339300
C -2.60773700 -4.21904700 1.02008600
H -1.72113600 -4.55350000 1.56357100
H -3.45145200 -4.30814500 1.71218500
H -2.76771300 -4.93625600 0.20910200
Al 0.35157300 -3.07243700 -0.53883500
O 0.44577800 -3.15804600 1.27562200
C 0.30918700 -4.60497200 -1.73420600
H -0.13352400 -4.30738200 -2.69043000
H 1.28463700 -5.04297300 -1.94060300
H -0.32845800 -5.39381800 -1.32352200
H 2.85694500 -1.93609800 -4.60197500
C 2.16814900 -2.32843100 -3.84826100
Al 1.92704800 -1.09957900 -2.35441000
H 2.54837200 -3.30198700 -3.53421000
H 1.21244300 -2.49499900 -4.35353700
O 0.38277000 -0.20817000 -2.46002400
H 4.46131400 3.13781900 -1.53166900
C 3.92847800 2.95454500 -0.59516100
Al 3.03628400 1.23274900 -0.58512500
H 3.21677300 3.77122200 -0.45311000
H 4.66548300 3.02096000 0.20998000
O 3.51107800 -0.01133800 0.67734300
H -3.42586800 3.51929900 3.02692200
C -2.43248100 3.96906200 2.93955600
Al -1.46585600 3.36807400 1.33624800
H -2.56078900 5.05351700 2.99043200
H -1.88289800 3.67761400 3.83977200
O -2.67415000 3.23803000 -0.06783200
C 0.08953900 4.39679300 0.66737800
H -0.18840200 5.05454400 -0.16251200
H 0.49949700 5.03372600 1.45651600
H 0.92034300 3.79271800 0.29390400
O -4.03042000 -1.82206200 -0.31666200
Al -4.94238000 -0.53864400 0.69986800
C -6.56923400 0.12520500 -0.18284700
C -5.16701200 -1.30530600 2.50582100
H -7.34343000 -0.64521700 -0.24358400
H -6.98552200 0.91613800 0.45095100
H -6.44377600 0.54596700 -1.18043900
H -5.31811100 -0.52444500 3.25634400
H -6.05998900 -1.93740200 2.54250200
H -4.33118900 -1.91843100 2.85897000
H 5.38646200 1.91807500 2.61519200
C 6.13768300 1.30881800 2.10533000
Al 5.31683500 -0.05541800 0.97079000
H 6.77080100 0.87418600 2.88235200
H 6.76255100 1.99144800 1.52020600
O 3.21456700 0.13988500 -2.04008800
C 5.99184400 -1.97205600 1.24857200
H 6.75872000 -1.69339100 0.51043700
H 6.61626000 -2.28952500 2.09120900
H 5.54513200 -2.86148000 0.79032800
H 5.07754200 0.91380000 -4.24217700
C 5.95271600 0.59035000 -3.66372200
Al 4.93575100 -0.43704500 -2.22998600
H 6.57303600 1.49721200 -3.70065100
H 6.48504100 -0.15062300 -4.26396700
O 5.73644100 0.28071300 -0.76686700
C 5.07288200 -2.38579400 -2.30155600
H 4.91646900 -2.80169100 -3.29815800
H 6.07715600 -2.67978500 -1.98036400
H 4.36299100 -2.88464900 -1.63239800
Al -4.84537900 -2.99995200 -1.39789400
C -3.65580800 -4.17070700 -2.41234000
H -3.82750700 -4.07571300 -3.48718900
H -2.60048600 -3.94661600 -2.23526200
H -3.81373400 -5.21983600 -2.14778800
Al 1.93109500 -4.12404000 1.91909700
C 1.65169900 -4.79780400 3.74020500
H 1.90023300 -4.08264900 4.52764100
H 0.61164800 -5.09601100 3.90064200
H 2.26847300 -5.68613900 3.90205600
C 2.62849100 -5.32167200 0.52560600
H 3.48921700 -5.84985700 0.95022100
H 1.92528800 -6.08635200 0.18871400
H 2.99098600 -4.79344200 -0.36117300
Al 7.10898800 1.08646100 -1.62266200
C 8.61683300 -0.14784200 -1.83768000
H 8.31385100 -1.07779100 -2.32682700
H 9.43117100 0.28376600 -2.42518000
H 9.04127500 -0.42257600 -0.86678200
C 7.32162300 3.03748600 -1.49621200
H 6.76001000 3.51961000 -2.30572000
H 6.86527000 3.41607600 -0.57416400
Al -3.72740400 4.60620500 -0.52418900
C -3.87248200 5.02562600 -2.42364300
H -2.99912800 4.66433200 -2.97292300
H -4.75082700 4.56620600 -2.88217300
H -3.94089200 6.10269600 -2.59084500
C -3.13472200 6.35551600 0.46196100
C -5.50899400 3.99937100 0.44823000
Al -5.21136700 6.03451400 1.06234600
H -5.21092100 3.33032000 1.25885700
H -6.54310500 4.30853500 0.65013400
H -5.65292300 3.37741100 -0.44460600
H -3.16630000 7.17411300 -0.25806100
H -2.11206900 5.95611700 0.43413200
H -3.14419300 6.79642100 1.46705200
C -6.16420200 7.21547900 -0.17603600
H -7.24425000 7.18399700 -0.01026300
H -5.85364600 8.25656600 -0.05399500
H -5.98749600 6.94567800 -1.22072800
C -5.44979000 6.05546100 2.99944600
H -5.01193300 6.95257600 3.44594500
H -6.51580800 6.07305500 3.24289400
H -5.00858000 5.19521000 3.50362900
Al 4.44315300 -2.33845500 2.90478800
C 4.23131400 -0.70173400 3.96210600
H 3.75324300 0.12646900 3.43197200
H 3.57190300 -0.95143200 4.80104000
H 5.16227800 -0.32447100 4.38946900
C 5.12579400 -4.03305300 3.59873900
H 5.15281200 -4.80666600 2.82535600
H 6.14046300 -3.93607000 3.99375000
H 4.50056600 -4.41124100 4.41103900
O 2.99185800 -2.59137700 1.87008000
C -6.08054500 -4.04158100 -0.04325500
C -6.15002000 -2.00360400 -2.68193500
Al -7.38218300 -3.48541500 -1.66244100
H -6.25646200 -3.39728500 0.82008400
H -5.16936600 -4.61597300 0.16546600
H -6.83989600 -4.83394100 -0.00278900
H -5.52217500 -1.12160100 -2.50405700
H -7.13951300 -1.52823700 -2.69409600
H -5.94215400 -2.35938600 -3.69178600
C -7.42304400 -4.93077100 -2.98133200
H -6.41707800 -5.26772000 -3.24662500
H -7.97309100 -5.80102500 -2.61427600
H -7.91009600 -4.61198700 -3.90669200
C -8.95974200 -2.72315400 -0.79055600
H -8.76588700 -2.40594500 0.23639400
H -9.36172500 -1.85837400 -1.32429000
H -9.75600300 -3.47150700 -0.75306400
C 8.78960100 3.49613100 -1.54162300
C 9.53482700 3.03680400 -0.28924000
C 8.89376500 5.01435400 -1.68441900
H 9.28180200 3.04417000 -2.41180600
H 9.52133900 1.94900400 -0.18283900
H 10.57912000 3.35420500 -0.30696700
H 9.06809500 3.46703000 0.60159900
H 8.39260300 5.36009900 -2.59027400
H 8.41634100 5.50323200 -0.83081500
H 9.93496700 5.34275400 -1.72384700
183
Table S1 Entry 23
Al -0.06729600 -1.53252400 -1.44966000
Al 2.97817000 -0.86570100 -0.40331700
Al -0.91410800 -1.24116900 1.62534800
Al -3.00548100 0.75656200 0.71472100
O -1.54270800 0.44412100 1.69693100
O -1.29652100 -1.59188200 -0.13359800
O 1.36200700 -0.48692000 -1.06128900
O 0.87640000 -1.15699200 1.75958200
C 0.34884700 -3.24608400 -2.26465200
H 0.59145100 -3.13999100 -3.32460200
H 1.22417200 -3.67705800 -1.76857800
H -0.45870200 -3.97645200 -2.17288300
C 4.21739700 -0.74793700 -1.91976800
H 3.77147800 -1.31206200 -2.74523600
H 4.26776500 0.28825000 -2.26451700
H 5.24511300 -1.09630000 -1.81033100
C -1.80980500 -2.43731300 2.87866200
H -1.21682800 -3.31647900 3.13750800
H -2.04050700 -1.90929800 3.80821500
H -2.76260900 -2.80216600 2.48013700
Al -0.78238700 2.00481300 2.21980400
O 0.26171700 2.22938300 -0.96352600
C -0.93695900 2.39605300 4.11292500
H -1.92972300 2.14971100 4.49443200
H -0.21332300 1.79527100 4.67088200
H -0.74323900 3.44404500 4.34906700
Al 0.77634200 0.91230400 -2.07597300
O -2.49925800 1.32581200 -0.91395300
C 1.84018700 1.45457500 -3.61127500
H 2.79776600 1.90865800 -3.34956800
H 2.05663700 0.58929300 -4.24267300
H 1.29988000 2.18415700 -4.22053900
H 2.26837000 1.38430200 4.49825600
C 2.25469900 0.36319100 4.11225200
Al 1.84609500 0.32443200 2.20630300
H 1.51197000 -0.20147500 4.68308100
H 3.22729100 -0.08362800 4.33174300
O 0.92742600 1.79489900 1.65247000
O 3.18084300 0.26677300 0.98526500
Al 1.37480300 2.90672000 0.30107800
C 1.03437200 4.78435300 0.74832400
H 0.06040300 4.93117200 1.22067500
H 1.78505200 5.14267200 1.45997100
H 1.06212000 5.44571800 -0.12326600
Al -1.45562000 2.82424800 -0.79667400
O -1.67836000 3.03204900 0.99681100
C -1.71179200 4.21975200 -2.12514300
H -1.16382700 3.95819200 -3.03639300
H -2.75032300 4.39758700 -2.40013700
H -1.29586600 5.16696700 -1.76807600
H -3.39886000 0.76772700 -4.80619600
C -2.83596100 1.36847500 -4.08586800
Al -2.39472500 0.37258300 -2.46879800
H -3.42479500 2.26361800 -3.87834200
H -1.91948900 1.68634400 -4.59129000
O -0.67968900 -0.12223300 -2.43103800
H -3.49278400 -4.35574000 -1.37554600
C -3.44516100 -3.88735300 -0.38893900
Al -3.01991200 -1.99974800 -0.52316700
H -2.67914100 -4.41462400 0.18489000
H -4.40607800 -4.06585300 0.09905900
O -3.85540400 -0.80384600 0.58862600
H 3.62510900 -2.34396200 3.49386400
C 2.74395400 -2.99077100 3.44371800
Al 1.74661200 -2.79116100 1.75935900
H 3.08037000 -4.01477000 3.62643200
H 2.11066200 -2.71418600 4.29192600
O 2.95876400 -2.49436000 0.38279600
C 0.53583200 -4.22984900 1.13593000
H 1.01766000 -4.85013400 0.37259200
H 0.25802000 -4.89320900 1.96015800
H -0.39853300 -3.88773900 0.68370200
O 3.08148000 2.70917100 -0.28602900
Al 4.21428100 1.77139400 0.87860100
C 6.00204700 1.42847100 0.13307700
C 4.14915200 2.72554400 2.60602300
H 6.57653900 2.34748500 -0.01225100
H 6.55344200 0.84856500 0.88179100
H 6.03857900 0.86457400 -0.79941700
H 4.42669100 2.07118100 3.43697900
H 4.87508000 3.54516500 2.61136600
H 3.17765400 3.16088800 2.86285500
H -5.27939100 -2.96624600 2.64321700
C -6.13250700 -2.61926300 2.05446500
Al -5.63010400 -1.18721100 0.82327700
H -6.89788800 -2.30032900 2.76589100
H -6.52652600 -3.48829200 1.51908200
O -3.37369500 -1.10730800 -2.08165800
C -6.77236300 0.51215700 0.92111500
H -7.42120100 -0.01186400 0.20327900
H -7.48508400 0.73388900 1.72336100
H -6.54308600 1.44245300 0.38972700
H -4.94133900 -2.26240900 -4.33740100
C -5.88330900 -2.22410500 -3.77306300
Al -5.16852600 -0.93443700 -2.36286600
H -6.17776000 -3.28269300 -3.80161700
H -6.60538700 -1.68766400 -4.39162100
O -5.86588300 -1.73817200 -0.89471200
C -5.72883200 0.92637500 -2.57022500
H -5.62331900 1.30693900 -3.58737100
H -6.78677300 1.00677700 -2.30156000
H -5.17733100 1.60876800 -1.91390600
Al 3.65018100 3.96826800 -1.43287200
C 2.28624200 4.70025600 -2.62404900
H 2.55081700 4.54644900 -3.67290500
H 1.30630400 4.24053400 -2.47019700
H 2.16736600 5.77653600 -2.47176000
Al -3.38674200 3.65674000 1.49015700
C -3.38445300 4.52919600 3.24704000
H -3.47691500 3.84375200 4.09241900
H -2.46729800 5.10415000 3.40453100
H -4.21832800 5.23404100 3.30722200
C -4.27126000 4.52549900 -0.03435000
H -5.26054800 4.85016700 0.30644600
H -3.76121000 5.41376100 -0.41304800
H -4.43716700 3.85334600 -0.88131400
Al -6.95040200 -2.88622200 -1.77862000
C -8.71895300 -2.10195600 -2.07418300
H -8.65792700 -1.04212900 -2.33717000
H -9.26455400 -2.60686000 -2.87521000
H -9.33963600 -2.17658600 -1.17610500
C -6.65951700 -4.80391900 -1.54859700
H -7.41429600 -5.36582700 -2.10580700
H -5.67776900 -5.13874900 -1.88666200
H -6.75152000 -5.10282000 -0.50092300
Al 4.31499600 -3.61893100 0.08584300
C 4.70870100 -4.12837900 -1.76944300
H 4.04383300 -3.56969100 -2.43924700
H 5.71891000 -3.76665900 -2.00147900
C 4.12873000 -5.32873300 1.27583900
C 5.85576200 -2.48224400 1.02855700
Al 6.06606100 -4.45124200 1.81888800
H 5.37206400 -1.84314700 1.77090800
H 6.93033300 -2.48313700 1.25649000
H 5.85147600 -1.93082400 0.08011100
H 4.33725000 -6.19737000 0.65028200
H 3.03956900 -5.19522000 1.27696000
H 4.28335000 -5.63780500 2.31884900
C 7.28609000 -5.47147900 0.67357000
H 8.33029700 -5.23232600 0.89176000
H 7.16867000 -6.54900600 0.81660600
H 7.12142500 -5.26704700 -0.38826800
C 6.26197000 -4.25337500 3.75018600
H 6.23218800 -5.22457200 4.25183100
H 7.23076400 -3.80640000 3.98994000
H 5.48994000 -3.62882300 4.20162400
Al -5.43296300 1.39103000 2.56802800
C -4.86949200 -0.04784000 3.77392400
H -4.16532900 -0.76063300 3.33592600
H -4.34531800 0.42777000 4.61054100
H -5.69505300 -0.62128000 4.19982100
C -6.54216800 2.91223900 3.09258300
H -6.72210800 3.59259400 2.25466900
H -7.51925400 2.59782100 3.46865800
H -6.06656800 3.49564100 3.88457800
O -4.04445400 1.91295100 1.54706800
C 4.46182100 5.41343100 -0.12899400
C 5.26220700 3.24412600 -2.53758200
Al 6.00306500 5.05892100 -1.58543700
H 4.68601900 4.91201800 0.81424800
H 3.43024400 5.77972000 -0.06352200
H 5.01949200 6.35966300 -0.11654500
H 4.86892400 2.24562200 -2.31101600
H 6.33834100 3.04238700 -2.45605000
H 5.04619500 3.45608100 -3.58541700
C 5.82048600 6.35657600 -3.03897500
H 4.79159000 6.41101200 -3.40585200
H 6.10945400 7.36319900 -2.72637100
H 6.45218900 6.09282700 -3.89129600
C 7.62254600 4.77709800 -0.52467700
H 7.41090400 4.43987600 0.49237800
H 8.30066200 4.04651900 -0.97278300
H 8.17671500 5.71639400 -0.44494200
C 4.60185300 -5.61941200 -2.12665500
C 5.19424800 -5.90138600 -3.50735800
C 3.14705100 -6.08313400 -2.07959800
H 5.17585200 -6.20692500 -1.40069100
H 6.24771400 -5.61809700 -3.54675500
H 5.11599900 -6.95948800 -3.76733600
H 4.66261200 -5.32494000 -4.26931300
H 2.68347100 -5.89185000 -1.10725200
H 2.55854900 -5.54773700 -2.82957900
H 3.06006200 -7.15197400 -2.28381800
183
Table S1 Entry 24
Al 0.35805700 1.49095900 -1.85299600
Al -2.78344700 1.60240200 -0.80498200
Al 1.10330700 1.79478200 1.25523800
Al 2.83182100 -0.67577300 0.93909400
O 1.43860000 0.09814100 1.75258100
O 1.55511200 1.64589600 -0.51552900
O -1.24017300 0.84975100 -1.29599500
O -0.67670800 2.03545300 1.33489100
C 0.33567000 2.98624400 -3.09194200
H 0.07777900 2.66761500 -4.10416000
H -0.40947500 3.72132900 -2.77554400
H 1.29517800 3.50796500 -3.13629300
C -4.03360700 1.37167600 -2.29727800
H -3.55159600 1.76137500 -3.19997500
H -4.19307400 0.30326300 -2.47380400
H -5.02011600 1.83072100 -2.22997500
C 2.18085600 3.09782200 2.22826900
H 1.73331300 4.09306400 2.25941300
H 2.33128000 2.77181900 3.26125500
H 3.17679700 3.21172900 1.78642600
Al 0.42577600 -1.14264700 2.60254600
O -0.63416300 -1.91810800 -0.47704200
C 0.51146600 -1.07982700 4.53901200
H 1.52958200 -0.90338300 4.89127800
H -0.10921300 -0.25714400 4.90567500
H 0.15252200 -1.99588400 5.01179800
Al -0.91186000 -0.84418400 -1.89301700
O 2.24134500 -1.52695800 -0.53072900
C -2.10715100 -1.53213600 -3.26340700
H -3.08945500 -1.79939100 -2.86684800
H -2.26401600 -0.78307200 -4.04322500
H -1.70314500 -2.42910900 -3.73951500
H -2.52869300 0.50253300 4.50952000
C -2.36154300 1.38241600 3.88497600
Al -1.89164500 0.88036400 2.06041900
H -1.56850100 1.97688700 4.34693100
H -3.27152100 1.98601800 3.92320600
O -1.22844200 -0.80943900 1.93940000
O -3.16416100 0.82692800 0.77701700
Al -1.84832700 -2.12038900 0.86063100
C -1.77053100 -3.86743700 1.75071300
H -0.83186000 -4.01229100 2.28978500
H -2.57230900 -3.95148600 2.49026700
H -1.86727800 -4.71346300 1.06434000
Al 0.95041100 -2.75041300 -0.10531000
O 1.14372300 -2.56071700 1.69325900
C 0.94382300 -4.44568700 -1.05575400
H 0.45083100 -4.31391200 -2.02447200
H 1.93033900 -4.86963300 -1.23737900
H 0.35710400 -5.18819800 -0.50580700
H 3.23504200 -2.09531000 -4.39741600
C 2.57434200 -2.39599200 -3.57913900
Al 2.30730500 -0.97523300 -2.27050100
H 2.99732300 -3.29853800 -3.13431600
H 1.61768000 -2.66994900 -4.03377500
O 0.70394000 -0.20622400 -2.43098000
H 4.20766700 3.61849900 -2.28400200
C 4.06281100 3.42637500 -1.21761800
Al 3.32398900 1.65884900 -0.91359200
H 3.38693500 4.19617200 -0.83718700
H 5.03074100 3.56567000 -0.73065300
O 3.93807200 0.64562300 0.48534400
H -3.11713900 4.05189800 2.68022100
C -2.15976500 4.53439500 2.46300100
Al -1.24395700 3.74727000 0.91174200
H -2.35113600 5.60546700 2.35649500
H -1.54471800 4.41548300 3.36020500
O -2.50999800 3.34068100 -0.38344200
C 0.19724000 4.75597700 -0.00294800
H -0.16891900 5.24372000 -0.91219500
H 0.58481100 5.54500600 0.64834500
H 1.06004700 4.16451400 -0.31903400
O -3.51430400 -1.85648700 0.18774400
Al -4.46907600 -0.44357300 0.97240200
C -6.10508400 0.11470000 0.02916600
C -4.61475800 -0.93661400 2.87966600
H -6.96903100 -0.50646000 0.26742100
H -6.34166400 1.11777200 0.40463700
H -6.03854200 0.19423700 -1.05482900
H -4.84319100 -0.07484500 3.51246000
H -5.43077600 -1.65060200 3.03050200
H -3.71228400 -1.39842600 3.29576000
H 5.69686200 2.97827700 2.02781000
C 6.48216500 2.36689800 1.57569300
Al 5.75100900 0.77957200 0.70108700
H 7.18218600 2.11103100 2.37451300
H 7.01619900 3.00551600 0.86572100
O 3.52388600 0.37147400 -2.20056500
C 6.59480200 -1.00547700 1.25553400
H 7.31927200 -0.78402100 0.45745400
H 7.26095400 -1.12811000 2.11677600
H 6.22072900 -1.99169200 0.95918400
H 5.27354600 0.66590000 -4.59311400
C 6.19300000 0.61271700 -3.99394600
Al 5.26345000 -0.15894700 -2.34993900
H 6.66306400 1.56946900 -4.26191400
H 6.81614300 -0.16916700 -4.43221600
O 6.08363100 0.85026900 -1.08621100
C 5.49584100 -2.08024000 -2.07754700
H 5.32825400 -2.67704100 -2.97539700
H 6.52342000 -2.26694800 -1.75011100
H 4.83366300 -2.47756600 -1.30013400
Al -4.26295700 -3.31186600 -0.57115900
C -2.97708900 -4.41037600 -1.57955100
H -2.03304600 -3.85111300 -1.60337500
H -2.75291800 -5.31148500 -0.99261600
Al 2.71838100 -3.32412700 2.39068200
C 2.56412200 -3.73500300 4.30259900
H 2.75599300 -2.88662800 4.96334400
H 1.56612200 -4.10896100 4.54940700
H 3.27526700 -4.52192900 4.56856500
C 3.43098300 -4.67154100 1.15037100
H 4.35152800 -5.07002000 1.59062500
H 2.76897600 -5.52328900 0.97926200
H 3.70252800 -4.26348400 0.17236200
Al 7.35020200 1.55509100 -2.17011600
C 8.95926400 0.44124700 -2.19446400
H 8.71810800 -0.62550800 -2.19953300
H 9.58297700 0.63956600 -3.06967800
H 9.58371200 0.62718600 -1.31539500
C 7.39135900 3.49224700 -2.41678200
H 8.23163500 3.76868100 -3.05980000
H 6.48183200 3.89338600 -2.86620200
H 7.53266500 4.01690600 -1.46802800
Al -3.65028700 4.57195400 -0.99476400
C -3.87712500 4.69350800 -2.92816500
H -2.99831000 4.30736300 -3.45123500
H -4.73579000 4.11763900 -3.28001100
H -4.02086200 5.72711400 -3.25022200
C -3.12828700 6.47693700 -0.30009600
C -5.36131000 4.02542000 0.12498700
Al -5.15947200 6.13913400 0.43017800
H -4.99782400 3.49806000 1.01025500
H -6.40543200 4.30262100 0.32103000
H -5.49465500 3.27462100 -0.66467300
H -3.23050400 7.17521500 -1.13165300
H -2.08500300 6.13481700 -0.30703300
H -3.13407500 7.06328800 0.62793500
C -6.22279600 7.08069200 -0.91848400
H -7.29245400 7.01856400 -0.70189600
H -5.96717800 8.14287600 -0.95852900
H -6.06987300 6.67323200 -1.92151200
C -5.32406600 6.42252000 2.35404400
H -4.96673900 7.41510600 2.64206800
H -6.37535700 6.36994800 2.65072400
H -4.77450300 5.69431600 2.95131800
Al 5.11393800 -1.23094100 2.99318000
C 4.79431000 0.52798100 3.79776900
H 4.21839800 1.21695400 3.17374200
H 4.19734700 0.35884900 4.70106700
H 5.70259400 1.04751400 4.10907000
C 5.94623700 -2.74055500 3.91443000
H 6.00050100 -3.62706900 3.27515700
H 6.96517800 -2.51354200 4.23867700
H 5.38098300 -3.02117800 4.80635400
O 3.66251800 -1.75096400 2.06301000
C -5.11206100 -4.33059700 1.07614900
C -5.86102700 -2.67526400 -1.74703000
Al -6.80804300 -3.81942600 -0.14266300
H -4.93511900 -3.63884300 1.90267200
H -4.26686700 -5.02534400 1.03100300
H -5.91607200 -4.99566600 1.42123800
H -5.24656000 -1.78521200 -1.94084400
H -6.85088700 -2.20589300 -1.66483100
H -5.86100900 -3.27649500 -2.65735000
C -7.53580700 -5.40146300 -1.04485500
H -6.87334800 -6.26845200 -0.99760400
H -8.47623500 -5.68719500 -0.56575900
H -7.75671100 -5.22351200 -2.10025600
C -7.92989000 -2.77264100 1.07069200
H -7.37614100 -2.12139100 1.74831000
H -8.66124100 -2.15429900 0.54415800
H -8.49956500 -3.47440800 1.68836600
C -3.32763200 -4.86084400 -3.00794200
C -4.44943500 -5.89570800 -2.99387700
C -2.10035400 -5.43763200 -3.71350200
H -3.66733900 -3.99485700 -3.58766300
H -5.35246000 -5.51177700 -2.51723800
H -4.71416400 -6.21169300 -4.00477400
H -4.13524200 -6.78357700 -2.43734400
H -1.29825200 -4.70032700 -3.78154900
H -1.71347700 -6.29378600 -3.15373400
H -2.34105800 -5.77233000 -4.72503300
183
Table S1 Entry 25
Al -0.25687100 -1.02878700 -2.05636500
Al 2.85424800 -0.38424600 -1.14917500
Al -0.73915800 -1.66040200 1.05082200
Al -3.04926200 0.29789200 0.94774300
O -1.46355500 -0.12828700 1.65947900
O -1.30702500 -1.54965200 -0.68724600
O 1.15219300 -0.00745300 -1.54264800
O 1.04527200 -1.44561500 1.02700000
C 0.10739600 -2.41338600 -3.36873600
H 0.20723200 -1.99776300 -4.37377600
H 1.04531400 -2.92048300 -3.12512500
H -0.66963500 -3.18157200 -3.39658500
C 3.92426200 0.21766500 -2.67868400
H 3.54027000 -0.29474800 -3.56733400
H 3.74461700 1.28322300 -2.85007200
H 5.00493900 0.07539600 -2.66585100
C -1.39598500 -3.23753900 1.99129400
H -0.72280200 -4.09422500 1.92403300
H -1.54172300 -3.01487900 3.05206500
H -2.36659700 -3.56469000 1.60304300
Al -0.74910500 1.29836500 2.52152000
O -0.10597900 2.46523700 -0.55907500
C -0.70049100 1.15680400 4.45509100
H -1.61857000 0.71837300 4.85092800
H 0.12811100 0.50952400 4.75557300
H -0.55697100 2.12080800 4.94684100
Al 0.35615800 1.56003100 -2.04367100
O -2.78082300 1.33289200 -0.49777700
C 1.17505600 2.60191400 -3.46717500
H 2.11485400 3.08320100 -3.19241300
H 1.38109000 1.95982800 -4.32727200
H 0.49994000 3.39563900 -3.79893500
H 2.62802700 0.35544000 4.21997100
C 2.59400000 -0.51755800 3.56566400
Al 1.96172800 -0.05760400 1.78023000
H 1.93929800 -1.25977900 4.03137000
H 3.59638000 -0.95247900 3.54377900
O 0.89097900 1.41386000 1.75650900
O 3.13714200 0.35700900 0.46929700
Al 1.10029100 2.88660800 0.73049900
C 0.70057100 4.53423500 1.71278000
H -0.22688500 4.46886400 2.28617000
H 1.49964700 4.74210800 2.43194600
H 0.60585400 5.40883600 1.06188700
Al -1.82633600 2.83299100 -0.06852200
O -1.84802100 2.52643400 1.72457400
C -2.32205700 4.50566600 -0.92584800
H -1.87063200 4.55054800 -1.92245300
H -3.39472500 4.65529500 -1.03883100
H -1.92533800 5.35555600 -0.36189700
H -4.11088700 1.77525800 -4.27852200
C -3.50065800 2.20569000 -3.47923200
Al -2.80246000 0.85333900 -2.26067800
H -4.11250100 2.95120500 -2.96813100
H -2.67500500 2.73381200 -3.96479700
O -1.06650800 0.53430900 -2.53044900
H -3.45956700 -4.07436300 -2.43465600
C -3.31120500 -3.89053100 -1.36731700
Al -3.03275900 -2.00528600 -1.00705600
H -2.44281800 -4.47509000 -1.05380600
H -4.18464600 -4.29031500 -0.84698300
O -3.80630000 -1.24241200 0.47072700
H 4.05724600 -2.94747200 2.09962600
C 3.15118300 -3.54640700 1.96774900
Al 2.00432900 -2.93694500 0.48960700
H 3.46126500 -4.58874500 1.85344500
H 2.60252900 -3.48654500 2.91249800
O 3.05703800 -2.15261800 -0.82308800
C 0.82664800 -4.24052500 -0.42559000
H 1.27579300 -4.59595300 -1.35890400
H 0.66345300 -5.11939000 0.20482400
H -0.16278300 -3.86744400 -0.70185100
O 2.72890100 3.02061400 -0.05821100
Al 4.05030100 1.92418900 0.69097400
C 5.75375100 2.00158000 -0.28859500
C 4.11906800 2.35448700 2.61685700
H 6.23326200 2.98030300 -0.19300300
H 6.43756600 1.28812600 0.18451700
H 5.71654000 1.75569000 -1.34997400
H 4.56131600 1.53631300 3.19234900
H 4.75672400 3.22698400 2.79081500
H 3.15136900 2.57314500 3.08035100
H -4.83376000 -4.00167300 1.98182100
C -5.76802700 -3.59906500 1.58208900
Al -5.51045200 -1.84530700 0.75911800
H -6.47711800 -3.56338000 2.41256400
H -6.14800900 -4.32784500 0.85989400
O -3.62857500 -0.76331500 -2.21190000
C -6.74439500 -0.35630300 1.44173600
H -7.43141800 -0.72117200 0.66341200
H -7.37266100 -0.44324800 2.33520800
H -6.64848800 0.70420100 1.18353900
H -5.37397200 -1.41100200 -4.53831500
C -6.24162300 -1.61811100 -3.89686400
Al -5.45161700 -0.69596300 -2.25751700
H -6.46578400 -2.65340600 -4.19053100
H -7.06725200 -1.00808200 -4.26828300
O -5.91328500 -1.93158400 -1.01313800
C -6.15317100 1.08718300 -1.87341000
H -6.19364000 1.74300400 -2.74439700
H -7.17450900 0.98926300 -1.49240900
H -5.57209600 1.60986100 -1.10536800
Al 3.07458000 4.57750200 -0.88079800
C 1.52502400 5.48683900 -1.64718400
H 1.65753700 5.66114800 -2.71764000
H 0.60214600 4.91313300 -1.52746400
H 1.36547000 6.46024800 -1.17525200
Al -3.52355600 2.82961800 2.53371500
C -3.37292700 3.19627000 4.45462400
H -3.31646200 2.30376800 5.08174700
H -2.48643000 3.79698500 4.67766800
H -4.24131000 3.77219000 4.78635200
C -4.63464100 3.98852200 1.40026300
H -5.59664300 4.11427500 1.90919900
H -4.23084500 4.99014300 1.23782700
H -4.85385000 3.55775900 0.41888300
Al -7.01692800 -2.89678400 -2.07405500
C -8.85489300 -2.23309400 -1.96736300
H -8.89315500 -1.14051900 -1.93550900
H -9.46025000 -2.55698900 -2.81756200
H -9.35631300 -2.60017700 -1.06670300
C -6.57666200 -4.76810000 -2.41883200
H -7.35285800 -5.22596500 -3.03836200
H -5.62110800 -4.90409600 -2.92729600
H -6.52731000 -5.34800000 -1.49326400
Al 4.48692900 -2.98404500 -1.49746900
C 4.68891900 -2.99145200 -3.43737400
H 3.72335100 -2.85574200 -3.93172800
H 5.34355200 -2.19126600 -3.78926900
H 5.10674700 -3.93665500 -3.79074500
C 4.54389400 -4.97368100 -0.85156400
C 6.00152400 -1.99909400 -0.39186500
Al 6.42249200 -4.09345200 -0.16188800
H 5.56668300 -1.64134500 0.54457900
H 7.09283300 -1.96264300 -0.28241000
H 5.84433900 -1.20453600 -1.13331600
H 4.85827800 -5.62046700 -1.67202900
H 3.44659800 -4.93183800 -0.90342200
H 4.67672300 -5.52620300 0.08664600
C 7.67920400 -4.63731600 -1.56568500
H 8.68884500 -4.27275800 -1.35675200
H 7.74609100 -5.72527700 -1.65139500
H 7.39198800 -4.25231700 -2.54798300
C 6.78077800 -4.37403600 1.74678900
H 5.85413600 -4.42094600 2.32892500
H 7.32042500 -3.49747300 2.12704200
Al -5.27609700 0.16927100 3.12615800
C -4.48011100 -1.48175200 3.82113300
H -3.77828600 -1.97101200 3.13997500
H -3.90319600 -1.20483300 4.71071000
H -5.20966200 -2.23071100 4.13510900
C -6.41330700 1.37688500 4.15967900
H -6.73732000 2.23753800 3.56665400
H -7.31514800 0.87934300 4.52583000
H -5.88596100 1.76807800 5.03299100
O -4.05405100 1.08036200 2.16711900
C 4.00968300 5.67553700 0.65700700
C 4.54545100 4.30454300 -2.33292800
Al 5.31050400 5.88667900 -1.04362700
H 4.45028900 4.97428400 1.36794000
H 2.97943000 5.85963800 0.98702500
H 4.46889400 6.65360200 0.85313000
H 4.24468100 3.24954000 -2.32638000
H 5.63180800 4.18694400 -2.43960600
H 4.17073400 4.75073700 -3.25492000
C 4.80723200 7.48806000 -2.04992800
H 3.73157100 7.52668200 -2.24272200
H 5.07732300 8.40413000 -1.51841800
H 5.30953700 7.52197500 -3.02035900
C 7.10225000 5.52516700 -0.34406200
H 7.08708100 4.98921000 0.60741200
H 7.71466700 4.93886900 -1.03366800
H 7.62838500 6.46865000 -0.17555500
C 7.60746700 -5.64149200 2.02580300
C 6.86050900 -6.89172700 1.56094300
C 7.95768100 -5.76121700 3.50852900
H 8.54537200 -5.58272800 1.46095200
H 6.70176000 -6.89539400 0.47788300
H 7.40946700 -7.80178200 1.80950400
H 5.88121000 -6.94899500 2.04661700
H 8.50291300 -4.88150500 3.85455700
H 7.04408500 -5.84339500 4.10367700
H 8.57122100 -6.64319000 3.70637800
183
Table S1 Entry 26
Al 0.51138100 1.36820000 -1.87893600
Al -2.52701800 1.80508500 -0.66708000
Al 1.48170500 1.73364300 1.15555100
Al 2.96053600 -0.89428800 0.85124100
O 1.69226400 0.03304900 1.70782200
O 1.80587200 1.47410200 -0.62992400
O -1.10310400 0.87543800 -1.21439200
O -0.26228500 2.14217200 1.31203700
C 0.50761600 2.82612800 -3.16201100
H 0.15671800 2.49838500 -4.14296900
H -0.16328800 3.61830900 -2.81761600
H 1.49376500 3.27961000 -3.28976200
C -3.88253200 1.62930400 -2.07348500
H -3.43303600 1.98253500 -3.00764400
H -4.10286500 0.56965200 -2.23280600
H -4.83930000 2.13943700 -1.96146100
C 2.72608100 2.96869200 2.01072800
H 2.37488300 4.00224000 2.01650300
H 2.89887500 2.67342400 3.04949500
H 3.70394500 2.96796300 1.51715100
Al 0.62184800 -1.08096700 2.65736900
O -0.67626800 -1.89466400 -0.32850300
C 0.81734800 -0.96410100 4.58325100
H 1.86518000 -0.87785100 4.87710000
H 0.30004200 -0.07361600 4.95104300
H 0.39779000 -1.82542300 5.10646800
Al -0.94334100 -0.85661500 -1.77284200
O 2.21623200 -1.74650400 -0.54610600
C -2.20464400 -1.52266600 -3.09520800
H -3.22121100 -1.65497000 -2.72146500
H -2.25941900 -0.83018100 -3.93898900
H -1.88194700 -2.49310000 -3.48225600
H -1.99773600 0.89683800 4.67379400
C -1.78510200 1.73359200 4.00562700
Al -1.52075100 1.13358300 2.16934100
H -0.89501400 2.24599200 4.38169100
H -2.61474800 2.43937000 4.09147000
O -1.02518100 -0.61451400 2.05985300
O -2.88717200 1.17784900 0.98390700
Al -1.82340200 -1.90545900 1.07895900
C -1.91790500 -3.60871800 2.04314700
H -0.97942400 -3.86111300 2.54200100
H -2.68260400 -3.55156200 2.82468500
H -2.16758400 -4.45615600 1.39734900
Al 0.85257800 -2.83829500 -0.00311800
O 1.15096400 -2.59532400 1.77467400
C 0.66475400 -4.56315200 -0.87966000
H 0.12766900 -4.43497000 -1.82516900
H 1.60714400 -5.06372900 -1.09707200
H 0.06319800 -5.23967000 -0.26474900
H 2.92584400 -2.53042600 -4.44065700
C 2.29678000 -2.74964600 -3.57298700
Al 2.22841300 -1.26699900 -2.30875400
H 2.67501100 -3.66811200 -3.12077100
H 1.29462400 -2.95986500 -3.95765000
O 0.68984600 -0.36689600 -2.41014000
H 4.49234500 3.15792300 -2.61245700
C 4.41156000 3.00086100 -1.53364800
Al 3.54357300 1.31549000 -1.12393500
H 3.83610000 3.83558800 -1.12581500
H 5.42143700 3.06271300 -1.12180300
O 4.14846900 0.30526700 0.28204300
H -2.46358100 4.40063700 2.68337200
C -1.47807600 4.78986400 2.41147500
Al -0.70723600 3.87969100 0.84819500
H -1.57948300 5.87024200 2.27882800
H -0.83672800 4.64234300 3.28565600
O -2.06877900 3.52900700 -0.36528000
C 0.76237300 4.72841600 -0.17398200
H 0.38770000 5.23486500 -1.06945800
H 1.27011700 5.48452900 0.43172100
H 1.53638100 4.04374300 -0.53000500
O -3.46693000 -1.45647100 0.45362500
Al -4.25456700 0.00971500 1.31462300
C -5.96804400 0.54277500 0.51101900
C -4.27788400 -0.41577100 3.24288700
H -6.74195300 -0.21500800 0.66495500
H -6.31586500 1.43543600 1.04269600
H -5.95280700 0.78698600 -0.55124800
H -4.34273500 0.49000600 3.85217700
H -5.16269900 -1.01102500 3.48996600
H -3.40944300 -0.97433800 3.60756600
H 6.19686200 2.51856400 1.63613500
C 6.89531100 1.82529000 1.16030700
Al 5.97547800 0.28106900 0.39317800
H 7.62043500 1.53442900 1.92406800
H 7.43626600 2.39007600 0.39517200
O 3.55953300 -0.03278200 -2.36193400
C 6.68240800 -1.55476700 0.97266900
H 7.37691500 -1.43061100 0.12822400
H 7.38328100 -1.71250200 1.79999000
H 6.20077900 -2.50994500 0.73582500
H 5.18282200 0.03078300 -4.85591700
C 6.12918000 -0.08320600 -4.30934400
Al 5.23508500 -0.71841600 -2.58836200
H 6.66190400 0.81966000 -4.63966500
H 6.65515700 -0.93041200 -4.75360900
O 6.21147300 0.25533400 -1.41095300
C 5.31899400 -2.64460200 -2.26938200
H 5.05888800 -3.24467600 -3.14286500
H 6.34263800 -2.90964600 -1.98689400
H 4.66514400 -2.96876100 -1.45226400
Al -4.40088500 -2.78907200 -0.30380800
C -3.33251900 -4.15068200 -1.20965600
H -3.64308800 -4.26919400 -2.25071900
H -2.26686000 -3.90684000 -1.21811500
H -3.43899200 -5.12491500 -0.72487200
Al 2.69256400 -3.46692900 2.42119800
C 2.61075500 -3.79637900 4.35318900
H 2.92657400 -2.95177400 4.96962500
H 1.59699400 -4.05804200 4.66997600
H 3.25413600 -4.64311400 4.60801700
C 3.22869800 -4.91216400 1.20235700
H 4.13624000 -5.36594900 1.61554200
H 2.49595400 -5.71488200 1.09567500
H 3.48348500 -4.56205700 0.19777700
Al 7.46821500 0.80884500 -2.59028300
C 8.97082300 -0.44304400 -2.66116200
H 8.63835400 -1.48367600 -2.60915100
H 9.55564800 -0.33218900 -3.57768000
H 9.66058800 -0.28223600 -1.82713400
C 7.66123600 2.72561500 -2.91172200
H 8.47704900 2.90567100 -3.61740600
H 6.76145300 3.19095300 -3.31667100
H 7.91109900 3.26580700 -1.99456700
Al -3.16526200 4.81645300 -0.93954500
C -3.52040000 4.89749200 -2.85579000
H -2.71475000 4.42540000 -3.42416000
H -4.44568100 4.38468800 -3.12720700
H -3.60359800 5.92962000 -3.20289900
C -2.46559900 6.70119000 -0.35366900
C -4.82554300 4.42887300 0.31826300
Al -4.46472800 6.53613100 0.51319800
H -4.43910500 3.91444800 1.20133300
H -5.83219500 4.78824500 0.56967400
H -5.06497000 3.65578600 -0.42326500
H -2.57386400 7.37842800 -1.20166700
H -1.45287900 6.28113500 -0.41845400
H -2.36448000 7.31442500 0.55103200
C -5.54936100 7.48857800 -0.81068400
H -6.60375200 7.51291700 -0.52320500
H -5.22536600 8.52695100 -0.92022400
H -5.49255700 7.02595700 -1.79968800
C -4.48877700 6.91644000 2.42703200
H -4.05711400 7.89817100 2.64113400
H -5.52017500 6.94245000 2.78969700
H -3.94518600 6.18540100 3.02612200
Al 5.29521300 -1.57673800 2.80250300
C 5.18589700 0.23368100 3.54585500
H 4.63912900 0.94948700 2.92590400
H 4.63154300 0.15614600 4.48795800
H 6.15527100 0.67681500 3.78195000
C 6.04330600 -3.12084700 3.73828300
H 5.99391200 -4.02820400 3.12866700
H 7.09184000 -2.96972100 4.00788200
H 5.50039000 -3.32525900 4.66414800
O 3.74937800 -1.99588200 1.97920600
C -5.48920800 -3.54000700 1.33648600
C -5.82642000 -2.00434700 -1.60700800
Al -6.95318600 -3.24781000 -0.21577400
H -5.56577300 -2.75012200 2.08574300
H -4.56681100 -4.09512000 1.54860300
H -6.24803300 -4.29115100 1.59436900
H -5.20286900 -1.10227900 -1.63328400
H -6.82307000 -1.54306500 -1.62871900
H -5.69191200 -2.52826100 -2.55417300
C -7.12715900 -4.93626600 -1.21122100
H -6.14006400 -5.40381600 -1.31584100
H -7.71411400 -5.63021700 -0.59207100
C -8.42387800 -2.29463800 0.65881800
H -8.13852900 -1.85686500 1.61805200
H -8.83027400 -1.48713000 0.04437000
H -9.24511200 -2.99130800 0.84954600
C -7.79605000 -4.84288400 -2.59218100
C -9.16514200 -4.16929200 -2.49912700
C -7.93017600 -6.21992300 -3.24160600
H -7.16373000 -4.23011600 -3.24546400
H -9.09377800 -3.13799500 -2.13997100
H -9.66551800 -4.14557200 -3.46888600
H -9.80776400 -4.71478500 -1.80194400
H -6.95916800 -6.71142900 -3.32214100
H -8.57923100 -6.85822900 -2.63565600
H -8.36313300 -6.15172000 -4.24220300
183
Table S1 Entry 27
Al -0.23452200 -1.35851700 -1.79379000
Al 2.83069500 -0.66395300 -0.77175700
Al -0.93202600 -1.55530700 1.32999100
Al -3.17217600 0.41762700 0.81266800
O -1.64662000 0.06081300 1.67761500
O -1.38498700 -1.66929100 -0.44188300
O 1.16940800 -0.30838800 -1.32464500
O 0.85550500 -1.38201300 1.40080900
C 0.17359700 -2.91250800 -2.88508400
H 0.34063200 -2.63787900 -3.92885300
H 1.08516600 -3.39345100 -2.51894100
H -0.61594300 -3.66766800 -2.85625100
C 4.02016300 -0.29747100 -2.28723300
H 3.68425000 -0.91716100 -3.12548800
H 3.88770200 0.73887400 -2.61198200
H 5.09193000 -0.46148100 -2.17424200
C -1.69507400 -2.97346000 2.42989000
H -1.05602000 -3.85485500 2.50807800
H -1.87946800 -2.60827800 3.44426400
H -2.66010100 -3.31328200 2.03891900
Al -0.94807400 1.57415400 2.39113400
O -0.07517200 2.30146000 -0.76592700
C -1.02397900 1.68668500 4.32567200
H -1.97034300 1.30622900 4.71490900
H -0.22338200 1.08087200 4.75927100
H -0.90039500 2.70564800 4.69707700
Al 0.45528400 1.19473600 -2.08134200
O -2.78026900 1.24357400 -0.73490900
C 1.39710800 2.01399200 -3.57295300
H 2.33548900 2.50140000 -3.30400000
H 1.63242000 1.25550300 -4.32390400
H 0.77298100 2.77333700 -4.05212400
H 2.31404000 0.78872800 4.42258000
C 2.27319800 -0.16115700 3.88669200
Al 1.76261900 0.07626000 2.02077000
H 1.55909200 -0.80761700 4.40496900
H 3.25296600 -0.63669900 3.98139300
O 0.74074400 1.55330900 1.73066400
O 3.03101500 0.28456100 0.74768200
Al 1.05758100 2.87033300 0.53410300
C 0.64334400 4.64188800 1.26188700
H -0.31800400 4.66931100 1.77990700
H 1.40324100 4.92940900 1.99598100
H 0.60971100 5.42377100 0.49698300
Al -1.81163700 2.76806400 -0.44462400
O -1.95716400 2.70834800 1.36756700
C -2.20609800 4.31976500 -1.54694200
H -1.69544600 4.22166000 -2.51057600
H -3.26563300 4.47382000 -1.74571200
H -1.82048600 5.22990200 -1.07723100
H -3.85790200 1.19800600 -4.61894100
C -3.28352900 1.72083000 -3.84864300
Al -2.70307500 0.53271100 -2.41598600
H -3.90192000 2.54289300 -3.48382600
H -2.41437500 2.15832600 -4.34810800
O -0.96383600 0.14468900 -2.52376900
H -3.45690500 -4.37135100 -1.97158200
C -3.40370900 -4.03907100 -0.93150600
Al -3.10011300 -2.12723400 -0.81294900
H -2.58467200 -4.58520000 -0.45689500
H -4.33231700 -4.34786500 -0.44631500
O -3.94228400 -1.15678500 0.49644000
H 3.77392400 -2.86706000 2.85566300
C 2.82531600 -3.40240100 2.75249900
Al 1.79999100 -2.95303700 1.13339300
H 3.04811100 -4.47156500 2.80880600
H 2.23823600 -3.16154800 3.64375200
O 2.95887300 -2.37432700 -0.19607000
C 0.64628100 -4.34037500 0.31650700
H 1.15610500 -4.83538400 -0.51687300
H 0.40060100 -5.11681900 1.04666300
H -0.30293900 -3.98474200 -0.09209200
O 2.73655200 2.86256100 -0.15472400
Al 3.97504200 1.84804700 0.81810800
C 5.73914600 1.76163300 -0.04625700
C 3.93961200 2.53166600 2.67033200
H 6.23425500 2.73724400 -0.05234500
H 6.37350900 1.11060200 0.56539600
H 5.76524200 1.37268400 -1.06417800
H 4.32470200 1.78989400 3.37581900
H 4.59026700 3.40674000 2.76582700
H 2.95284400 2.82994600 3.03950000
H -5.13675400 -3.67769600 2.27258900
C -6.03558800 -3.30524900 1.77441100
Al -5.67830600 -1.68107300 0.74796900
H -6.78400300 -3.14332000 2.55371100
H -6.40281700 -4.11142000 1.13219700
O -3.58024600 -1.04390000 -2.20810400
C -6.90893800 -0.09065000 1.14567300
H -7.56122400 -0.54173000 0.38284100
H -7.59061600 -0.04055900 2.00211500
H -6.76393600 0.92226800 0.75398200
H -5.20149200 -1.93650700 -4.54216800
C -6.11241100 -2.04334300 -3.93712500
Al -5.39405300 -0.93839300 -2.37968200
H -6.34981500 -3.10139600 -4.11656000
H -6.89502500 -1.46491500 -4.43184000
O -5.96934200 -1.99214300 -1.02104600
C -6.06096500 0.89568800 -2.27859200
H -6.02967000 1.42781600 -3.23064300
H -7.10579800 0.87301200 -1.95350100
H -5.51071300 1.50485600 -1.55283700
Al 3.17728600 4.28741900 -1.15238400
C 1.70370400 5.11104900 -2.13460700
H 1.91028400 5.14184900 -3.20706100
H 0.76266900 4.56998100 -2.00461100
H 1.53493800 6.13984900 -1.80490500
Al -3.67185800 3.14901700 2.01632900
C -3.63017700 3.75733600 3.88062400
H -3.62690400 2.95216800 4.61873400
H -2.74762400 4.37242100 4.07896100
H -4.50602400 4.38016100 4.08262700
C -4.67331600 4.17772800 0.67433500
H -5.65828600 4.39763000 1.10053900
H -4.22386700 5.13711000 0.40903900
H -4.84998700 3.62803600 -0.25474500
Al -7.02837600 -3.06530600 -2.02229100
C -8.85433800 -2.36740300 -2.11559100
H -8.87122600 -1.27898900 -2.22162100
H -9.41316400 -2.78664300 -2.95593900
H -9.41779500 -2.61243900 -1.21015200
C -6.60810000 -4.97104600 -2.10178400
H -7.34865000 -5.49223300 -2.71486800
H -5.62227200 -5.18115900 -2.51924800
H -6.63632600 -5.43217300 -1.11081700
Al 4.42576500 -3.30192400 -0.61772300
C 4.80484200 -3.57305900 -2.51206600
H 3.89993300 -3.45665800 -3.11404100
H 5.53623300 -2.85656200 -2.89271800
H 5.19766100 -4.57396100 -2.70325400
C 4.38705000 -5.18487500 0.29432900
C 5.84323800 -2.16945300 0.47477600
Al 6.19779000 -4.21161000 1.04945900
H 5.28774300 -1.65522400 1.26290500
H 6.90613900 -2.12355000 0.74796300
H 5.83105100 -1.51311300 -0.40524400
H 4.74276800 -5.92241900 -0.42619200
H 3.29409700 -5.14912700 0.18524800
H 4.46806200 -5.62729300 1.29498700
C 7.57403300 -4.93092200 -0.16466700
H 7.89752900 -5.91247500 0.20869400
H 7.13818900 -5.12147000 -1.15219300
C 6.30578500 -4.21404500 3.00403400
H 7.21007500 -4.73600800 3.32751700
H 6.35978800 -3.19737500 3.40304500
H 5.45328700 -4.69477100 3.48688200
Al -5.53300100 0.63064900 2.83905100
C -4.83252100 -0.92893700 3.79789800
H -4.11052800 -1.52588000 3.23372100
H -4.29816900 -0.54829300 4.67560400
H -5.60440200 -1.60813800 4.16500500
C -6.69432300 1.99286700 3.62266800
H -6.94449400 2.77624100 2.90071800
H -7.63692500 1.57339300 3.98372800
H -6.21360500 2.48120800 4.47364000
O -4.22989400 1.37805700 1.84545100
C 4.03699500 5.56523900 0.28802300
C 4.73233800 3.79689800 -2.45027700
Al 5.45447800 5.52196500 -1.32838300
H 4.40125200 4.95406400 1.11578700
H 2.99294100 5.81754500 0.51217500
H 4.51517400 6.54866600 0.38892700
H 4.40486900 2.75716200 -2.32619100
H 5.82000700 3.64813200 -2.46562400
H 4.43106700 4.12354700 -3.44632400
C 5.06666700 6.98449100 -2.56965500
H 4.00748100 7.02042700 -2.83910500
H 5.32937800 7.95735800 -2.14638800
H 5.63173100 6.87757400 -3.49941200
C 7.18352700 5.22093800 -0.46258600
H 7.08876400 4.80784100 0.54396800
H 7.82773300 4.54378800 -1.02898400
H 7.71998500 6.16949300 -0.37364200
C 8.81683200 -4.03968800 -0.32663800
C 9.83160200 -4.66284800 -1.28480400
C 9.47716800 -3.75674300 1.02312300
H 8.50196600 -3.08144800 -0.75923200
H 9.38052800 -4.85841300 -2.25909900
H 10.69685400 -4.01244800 -1.43258700
H 10.18912400 -5.61527000 -0.88388400
H 8.81278800 -3.22493300 1.71168500
H 9.75856800 -4.69631000 1.50722300
H 10.38005400 -3.15447000 0.90733000
183
Table S1 Entry 28
Al 0.66848300 1.54371000 -1.78204200
Al -2.45329200 1.77695100 -0.74056300
Al 1.43104800 1.56283600 1.32994500
Al 2.99557900 -0.98228400 0.81859500
O 1.64920700 -0.18831600 1.68895900
O 1.87897000 1.52459800 -0.44629600
O -0.97293000 0.94373800 -1.29262700
O -0.32912000 1.91739600 1.41217900
C 0.70209700 3.14505700 -2.88067200
H 0.42722000 2.92857000 -3.91529900
H -0.01635000 3.87253300 -2.49210600
H 1.67865200 3.63560900 -2.88571000
C -3.70991300 1.74936100 -2.24599200
H -3.21343900 2.22927500 -3.09611300
H -3.88809500 0.71447200 -2.55248600
H -4.68650100 2.22059300 -2.13375400
C 2.58698700 2.70450200 2.40882400
H 2.22571400 3.73065700 2.49752200
H 2.68179200 2.29932600 3.42029000
H 3.60028400 2.75797600 1.99628400
Al 0.54835800 -1.42725500 2.42426000
O -0.53052700 -1.90609800 -0.71776000
C 0.61436100 -1.53729300 4.35903100
H 1.63960000 -1.48995200 4.73078600
H 0.06988600 -0.69350900 4.79212800
H 0.16382700 -2.45194000 4.74909500
Al -0.72971500 -0.70515600 -2.04205500
O 2.36605700 -1.67423400 -0.71663200
C -1.87882600 -1.23094400 -3.52039400
H -2.91395100 -1.43192200 -3.24049600
H -1.89652500 -0.44152500 -4.27608500
H -1.49962100 -2.13891700 -3.99749200
H -2.24775900 0.24449000 4.47653600
C -2.01292300 1.15980600 3.92980400
Al -1.61428400 0.79122100 2.05705800
H -1.16355800 1.63855600 4.42530900
H -2.86457100 1.83507600 4.04196500
O -1.06658700 -0.92114000 1.77314500
O -2.90408200 0.95390700 0.79843400
Al -1.76597500 -2.10209400 0.59775200
C -1.88191700 -3.90857900 1.34752000
H -0.96643200 -4.20912500 1.86224400
H -2.68737700 -3.95336700 2.08787300
H -2.08350000 -4.67497700 0.59289400
Al 1.00009500 -2.85008800 -0.40267400
O 1.17248300 -2.81578700 1.40770700
C 0.91916000 -4.45749100 -1.49256000
H 0.44128800 -4.22315200 -2.44947400
H 1.88752300 -4.90799000 -1.70511300
H 0.29825700 -5.21735200 -1.00809800
H 3.34125600 -1.96754200 -4.62421900
C 2.66796000 -2.30458400 -3.83066400
Al 2.47992000 -0.98717200 -2.40557100
H 3.04496500 -3.26295600 -3.46941100
H 1.69744500 -2.48824700 -4.30064100
O 0.92759200 -0.11034400 -2.50284200
H 4.64450500 3.48159600 -2.02774200
C 4.49915000 3.19418100 -0.98305900
Al 3.64851800 1.45726800 -0.83711100
H 3.87905900 3.96417000 -0.51735100
H 5.47915500 3.22247200 -0.50132500
O 4.18778200 0.29582800 0.47606800
H -2.66833700 3.96109400 2.89561300
C -1.67462100 4.39018400 2.73724100
Al -0.78896600 3.68921000 1.12751400
H -1.78533300 5.47774000 2.73456700
H -1.08640800 4.13906400 3.62512400
O -2.06306900 3.46054700 -0.20451200
C 0.71897400 4.68134500 0.31134700
H 0.38624900 5.28841600 -0.53693700
H 1.16994000 5.36538600 1.03599800
H 1.53004000 4.06000800 -0.07713800
O -3.37600800 -1.60930900 -0.07984200
Al -4.25647600 -0.27292000 0.89422100
C -5.92745100 0.31532600 0.04125600
C -4.39656100 -0.92467600 2.75278100
H -6.69361100 -0.46537800 0.07093000
H -6.32613800 1.14433100 0.63652200
H -5.85141700 0.66624800 -0.98791200
H -4.52674500 -0.09909900 3.45801300
H -5.27942300 -1.56182300 2.86611700
H -3.53991000 -1.50606500 3.10922700
H 6.09288200 2.36378300 2.21160500
C 6.83678200 1.74078600 1.70828600
Al 6.00461200 0.28710700 0.70158800
H 7.51406500 1.37101300 2.48168300
H 7.41666100 2.39938700 1.05479100
O 3.77773900 0.26997700 -2.22406300
C 6.71244400 -1.59491200 1.09988300
H 7.46642800 -1.36015600 0.33351900
H 7.35440100 -1.85057200 1.95053000
H 6.26488800 -2.51621200 0.71101800
H 5.55108000 0.67602500 -4.57925400
C 6.46409900 0.51548500 -3.98935200
Al 5.48230600 -0.34906000 -2.42339300
H 6.98760100 1.46542500 -4.16725600
H 7.04323600 -0.25596300 -4.50037200
O 6.35389600 0.48887700 -1.07235200
C 5.59991300 -2.29780100 -2.33846200
H 5.41481400 -2.78980000 -3.29470700
H 6.60985300 -2.57513100 -2.02065100
H 4.90322000 -2.73426300 -1.61432400
Al -4.22670300 -2.85718300 -1.05001700
C -3.06883500 -4.08530600 -2.03338700
H -3.29690600 -4.07564400 -3.10193600
H -2.00983600 -3.83484400 -1.92871300
H -3.19499200 -5.11314600 -1.68231300
Al 2.69097900 -3.73093400 2.04874800
C 2.48803600 -4.29372500 3.91710500
H 2.75565400 -3.52931300 4.64998100
H 1.45859700 -4.59327600 4.13383900
H 3.12209300 -5.16367100 4.10935400
C 3.34421100 -5.00799200 0.70537500
H 4.22985500 -5.49728800 1.12545800
H 2.63889000 -5.80101200 0.44795500
H 3.66183800 -4.53296000 -0.22748700
Al 7.66851400 1.20899000 -2.08756000
C 9.20475900 0.00323400 -2.21375600
H 8.89760700 -1.04126700 -2.31743500
H 9.84546100 0.24190500 -3.06632000
H 9.83343700 0.06807100 -1.32053900
C 7.83423600 3.15397800 -2.15633200
H 8.69072000 3.43287100 -2.77655000
H 6.95258500 3.65220300 -2.56205900
H 8.00965500 3.57981900 -1.16471600
Al -3.15843000 4.78585900 -0.68735700
C -3.39921100 5.09497800 -2.59824200
H -2.54517300 4.71844600 -3.16730300
H -4.28842200 4.59544200 -2.98884100
H -3.49644000 6.15962600 -2.82123500
C -2.55029200 6.59739800 0.16824100
C -4.88163900 4.21124300 0.40356500
Al -4.59328800 6.28483300 0.87796600
H -4.53532300 3.59671600 1.23792600
H -5.91116400 4.51582000 0.63377200
H -5.05443800 3.53362800 -0.44252500
H -2.62270100 7.37036700 -0.59774500
H -1.52396600 6.20906200 0.12315400
H -2.52571300 7.09858100 1.14452500
C -5.62242500 7.37071000 -0.38612800
H -6.69210300 7.33904100 -0.16288000
H -5.32060700 8.42080500 -0.34871200
H -5.49566200 7.03419000 -1.41859500
C -4.74700900 6.42753200 2.81788500
H -4.37866800 7.39407800 3.17302600
H -5.79784200 6.36532500 3.11444500
H -4.20327200 5.65373200 3.36031500
Al 5.21665800 -1.86068500 2.82637200
C 5.02247800 -0.15619400 3.77426400
H 4.49864700 0.62087400 3.21069000
H 4.41312100 -0.35543400 4.66297300
H 5.96517300 0.26975300 4.12298500
C 5.93730400 -3.49961300 3.60967300
H 5.95849500 -4.31939600 2.88516200
H 6.95842400 -3.36642500 3.97641600
H 5.33336700 -3.83418500 4.45645200
O 3.73589400 -2.19792100 1.85937900
C -5.41081400 -3.80569100 0.40765300
C -5.57839600 -1.94472000 -2.35509600
Al -6.76884700 -3.35770400 -1.21191200
H -5.56512800 -3.10807800 1.23262400
H -4.49490400 -4.36761700 0.63090100
H -6.17026600 -4.59205900 0.51592600
H -4.94504500 -1.05592500 -2.24384100
H -6.56718500 -1.46728400 -2.37058000
H -5.39601700 -2.35927500 -3.34727000
C -6.81183600 -4.91197500 -2.40574300
H -5.80963800 -5.31622500 -2.57461900
H -7.42635400 -5.71988400 -1.99883000
H -7.22464200 -4.65798200 -3.38568500
C -8.32628000 -2.56925100 -0.30361400
H -8.02384700 -2.28156800 0.71059900
H -8.65113600 -1.63726100 -0.78314400
C -9.53337000 -3.52307200 -0.22346200
C -10.16580600 -3.71867300 -1.60040400
C -10.58025500 -3.00925700 0.76457600
H -9.19424300 -4.50456000 0.13375000
H -9.45303600 -4.12073800 -2.32342200
H -11.01532500 -4.40241500 -1.55316600
H -10.52867300 -2.76011200 -1.98219500
H -10.15840400 -2.89869900 1.76495800
H -10.94491000 -2.02923800 0.44476400
H -11.43646000 -3.68469300 0.82756900
183
Table S1 Entry 29
Al -0.18585600 1.54566300 -1.75154300
Al -3.29845300 1.24458500 -0.69576000
Al 0.57895400 1.55647500 1.36412100
Al 2.52464100 -0.68948500 0.74277100
O 1.07443600 -0.15028200 1.64069200
O 1.01449500 1.66381600 -0.41200700
O -1.70950100 0.67832400 -1.28525000
O -1.21351300 1.62592400 1.46636000
C -0.39286100 3.17663400 -2.78581100
H -0.65408300 2.96402600 -3.82476400
H -1.19386000 3.78805200 -2.36093000
H 0.51039800 3.79227500 -2.78433800
C -4.54338800 1.08097200 -2.20217800
H -4.12455500 1.65347300 -3.03658900
H -4.56803400 0.04047100 -2.53910000
H -5.57845400 1.39980200 -2.07852900
C 1.55879500 2.82073800 2.48049400
H 1.00324300 3.73883300 2.68152200
H 1.80610400 2.36703300 3.44413100
H 2.50733500 3.11967000 2.02052400
Al 0.18842600 -1.57500400 2.33003300
O -0.81962000 -2.08968300 -0.82856700
C 0.29173000 -1.74725900 4.25893300
H 1.29494900 -1.52329700 4.62692800
H -0.39541600 -1.03898500 4.73016800
H 0.02612000 -2.74549200 4.61196600
Al -1.21592100 -0.88146300 -2.10102900
O 2.00968200 -1.41427800 -0.82063400
C -2.28975000 -1.51705600 -3.59317300
H -3.28059200 -1.87805800 -3.31272600
H -2.43404000 -0.71059600 -4.31661200
H -1.78800300 -2.34023800 -4.10901600
H -2.82406000 -0.45337100 4.45556200
C -2.74379900 0.50824800 3.94506700
Al -2.30139100 0.28419400 2.05958500
H -1.98015800 1.09899400 4.45891700
H -3.69289600 1.03162100 4.08328800
O -1.49154000 -1.30646400 1.70292000
O -3.60525600 0.29483600 0.80516100
Al -2.00133400 -2.53294100 0.47748500
C -1.82618500 -4.36672600 1.14473800
H -0.87437100 -4.53919600 1.65215000
H -2.61414900 -4.57490900 1.87580200
H -1.90107300 -5.11946000 0.35381200
Al 0.84080600 -2.79863900 -0.55189700
O 1.01067300 -2.80993100 1.25932200
C 1.00792500 -4.37361000 -1.67900500
H 0.44915700 -4.22396900 -2.60803900
H 2.03375800 -4.62615700 -1.94419400
H 0.56999400 -5.24570600 -1.18376100
H 2.80138600 -1.37779900 -4.80581200
C 2.34576000 -1.87756000 -3.94657500
Al 1.99681400 -0.64477600 -2.47864600
H 2.99593900 -2.70765600 -3.66673400
H 1.40178200 -2.30443900 -4.29886800
O 0.32428700 -0.01806300 -2.53584500
H 3.59549300 4.01559800 -1.93814500
C 3.35463500 3.73065700 -0.91013300
Al 2.76612900 1.88571800 -0.80881600
H 2.57160100 4.40735100 -0.55955400
H 4.24643900 3.91638600 -0.30655600
O 3.51169200 0.75946800 0.42545500
H -3.83397100 3.20452200 3.03032700
C -2.93006900 3.80292900 2.88376300
Al -1.94557900 3.31360000 1.25352400
H -3.22731400 4.85461200 2.91199500
H -2.30279400 3.63298000 3.76420200
O -3.16958000 2.94610300 -0.09270000
C -0.60734400 4.56157100 0.49301000
H -1.02345200 5.14013300 -0.33814300
H -0.27781800 5.28034600 1.24888500
H 0.29656900 4.09267200 0.09606600
O -3.67483600 -2.27347900 -0.17631500
Al -4.74882800 -1.13085300 0.84986900
C -6.49547800 -0.76284400 0.02479600
C -4.77543800 -1.87582300 2.67833000
H -7.13357100 -1.65084100 0.00006500
H -7.01272500 -0.04227500 0.66817600
H -6.47820900 -0.34119000 -0.98016100
H -5.03602100 -1.11395900 3.41824400
H -5.54342800 -2.65169500 2.75997000
H -3.83495500 -2.32599800 3.01271600
H 5.08008700 3.00118200 2.18204500
C 5.92323000 2.48254200 1.71791600
Al 5.32318400 0.98656800 0.60669500
H 6.58020000 2.15806800 2.52815600
H 6.47313300 3.22355200 1.13102800
O 3.05991100 0.80988300 -2.25862200
C 6.22064700 -0.86532000 0.81102200
H 6.24545200 -0.90693300 -0.29056700
H 5.84329600 -1.89093200 0.95605500
H 4.44139900 2.10043600 -4.46611800
C 5.43079200 2.00174000 -3.99985200
Al 4.83933700 0.63447600 -2.60974600
H 5.74694500 3.05448000 -3.96494200
H 6.08372200 1.51229100 -4.72463600
O 5.62824800 1.38935500 -1.14963600
C 5.39381500 -1.21505600 -2.91191800
H 5.19283100 -1.57308100 -3.92299300
H 6.47438100 -1.28936100 -2.75020700
H 4.91677500 -1.92073000 -2.22361400
Al -4.32508500 -3.59708600 -1.19964800
C -3.00043300 -4.57858300 -2.24681700
H -3.22946000 -4.53824400 -3.31439900
H -1.99093100 -4.17879700 -2.11994000
H -2.97076200 -5.63290000 -1.95861500
Al 2.65514700 -3.49545800 1.87390700
C 2.55787700 -4.17671600 3.70996400
H 2.66409400 -3.40770500 4.47804200
H 1.60826800 -4.68571100 3.89904500
H 3.35272600 -4.90993500 3.87278500
C 3.52390300 -4.56607600 0.47115300
H 4.49321000 -4.89328500 0.86426900
H 2.98326000 -5.46842700 0.17829100
H 3.73251400 -3.99596100 -0.43934500
Al 6.72027900 2.50649900 -2.07326800
C 8.37528900 1.68452000 -2.72375900
H 8.27986300 0.61092700 -2.90657800
H 8.66877200 2.14974600 -3.66974100
H 9.20768000 1.82795000 -2.03019100
C 6.65571800 4.43069000 -1.72605300
H 7.51228300 4.90522500 -2.21323200
H 5.75218000 4.91703800 -2.09599500
H 6.72463600 4.66719600 -0.66164300
Al -4.44911400 4.11024200 -0.53790900
C -4.72990700 4.44411200 -2.43910000
H -3.83111200 4.20971300 -3.01543700
H -5.53983800 3.83734200 -2.84978000
H -4.97589600 5.49108600 -2.62888600
C -4.11317800 5.96244000 0.38043600
C -6.07028700 3.25500500 0.52275300
Al -6.08717500 5.33092100 1.06987600
H -5.64419800 2.67561100 1.34514200
H -7.13538100 3.39910200 0.74725100
H -6.13383000 2.58279700 -0.34259400
H -4.29914300 6.74170200 -0.35960500
H -3.04128700 5.73015900 0.32545100
H -4.16000000 6.42901700 1.37292600
C -7.26427600 6.30171000 -0.15811700
H -8.31784200 6.10260600 0.05487300
H -7.12197300 7.38262400 -0.07704100
H -7.08644400 6.02953500 -1.20197000
C -6.25744100 5.37270900 3.01349100
H -5.99900300 6.35694500 3.41398500
H -7.29500300 5.18059600 3.30083300
H -5.63112200 4.64035100 3.52366400
Al 4.89390300 -1.28457500 2.67246800
C 4.48754200 0.34956600 3.67464700
H 3.88006500 1.08803400 3.14686200
H 3.88960000 0.00701000 4.52823700
H 5.35814000 0.86385400 4.08351100
C 5.81463600 -2.79526600 3.51114900
H 5.81949500 -3.69479300 2.88810500
H 6.85291500 -2.56696600 3.76482600
H 5.30923500 -3.05855100 4.44456100
O 3.43048200 -1.80813100 1.75980100
C -5.30934400 -4.80362500 0.22275900
C -5.83072100 -2.86117100 -2.43863700
Al -6.75439100 -4.50296400 -1.34103000
H -5.54910100 -4.18171200 1.08707400
H -4.30852600 -5.21912200 0.39374300
H -5.92685900 -5.70790600 0.30778600
H -5.36107200 -1.87987400 -2.29800700
H -6.88791800 -2.56552600 -2.41925000
H -5.60188100 -3.19730800 -3.45069100
C -6.61292200 -5.96096900 -2.63896900
H -5.57804400 -6.12970300 -2.94957600
H -6.99103500 -6.90392500 -2.23592500
H -7.18904300 -5.74603000 -3.54288300
C -8.39585200 -3.99244600 -0.40592500
H -8.21069300 -3.61009000 0.60022200
H -8.96738400 -3.22960800 -0.94051100
H -9.04733400 -4.86482100 -0.30557200
C 7.68814000 -0.81373900 1.29651700
C 8.46926000 0.27452500 0.56018400
C 8.37760600 -2.16185700 1.09080600
H 7.70644400 -0.57636400 2.36758300
H 8.06203500 1.27465400 0.73016800
H 9.51074000 0.29135200 0.88517700
H 8.45594300 0.07711400 -0.51485100
H 7.85310100 -2.96158600 1.61545000
H 8.39515600 -2.41042700 0.02582800
H 9.40859700 -2.13740600 1.44946800
183
Table S1 Entry 30
Al 0.10930700 1.52644400 -1.52519800
Al -3.10708800 1.36148500 -0.80239400
Al 0.54373200 1.43545800 1.65433200
Al 2.42768000 -0.89253300 1.18426700
O 0.92018000 -0.30078000 1.94468900
O 1.16415300 1.56034400 -0.06481400
O -1.49458200 0.72888900 -1.23852500
O -1.24501400 1.59364100 1.57174500
C 0.08753300 3.18231000 -2.53967400
H -0.09750400 3.00031000 -3.60061400
H -0.70896600 3.83474800 -2.17115000
H 1.02227800 3.74218100 -2.45227100
C -4.19393100 1.28532100 -2.43293000
H -3.66228600 1.84749900 -3.20804200
H -4.23500900 0.25209300 -2.79047600
H -5.21922300 1.65464600 -2.41050700
C 1.45306900 2.63386200 2.89690100
H 0.91202500 3.56671800 3.06776000
H 1.58709000 2.14933900 3.86791400
H 2.45195200 2.90890400 2.54038600
Al -0.10036100 -1.69278500 2.49966600
O -0.79927300 -2.08801800 -0.75882100
C -0.21020800 -1.91037200 4.42367500
H 0.76168100 -1.77057100 4.90078300
H -0.88902800 -1.16007700 4.83872300
H -0.58574000 -2.89119200 4.72134300
Al -0.99647600 -0.83780000 -2.03736300
O 2.04044200 -1.55303700 -0.44108200
C -1.93866000 -1.39190400 -3.64660200
H -2.96661400 -1.71699600 -3.47781400
H -1.97532700 -0.56439800 -4.35962500
H -1.42031800 -2.22428200 -4.13046800
H -3.25754400 -0.46107900 4.32655700
C -3.07870800 0.50635200 3.85328500
Al -2.45258400 0.29936900 2.01834800
H -2.34581000 1.04665900 4.45916700
H -4.01095300 1.07373100 3.90661300
O -1.69101300 -1.32548600 1.71078200
O -3.61511300 0.40046900 0.63592700
Al -2.12983300 -2.49663000 0.40700500
C -2.10664800 -4.35097200 1.04105300
H -1.21638100 -4.58157800 1.63051100
H -2.96887000 -4.53623300 1.68982500
H -2.14144400 -5.08235600 0.22764000
Al 0.78825200 -2.88333800 -0.33287500
O 0.77526400 -2.94052000 1.48598400
C 0.99304400 -4.43426900 -1.48690700
H 0.54311600 -4.22700700 -2.46294300
H 2.02651700 -4.73483400 -1.65360200
H 0.46109700 -5.29484100 -1.06983700
H 3.29684700 -1.51875700 -4.29584800
C 2.69577700 -1.98927100 -3.51329500
Al 2.24738100 -0.75633100 -2.07228300
H 3.23812100 -2.86929100 -3.16418000
H 1.77861200 -2.33991600 -3.99632500
O 0.62158400 -0.04644800 -2.29141300
H 4.11728000 3.75345000 -1.24086700
C 3.65417800 3.51222000 -0.27974200
Al 2.95787200 1.70105100 -0.27411800
H 2.86243600 4.24389800 -0.10298900
H 4.41533800 3.65686400 0.49142100
O 3.49023000 0.52867600 1.03090800
H -3.93612900 3.26695200 2.89079400
C -2.99344000 3.82117500 2.85993700
Al -1.86822700 3.32086000 1.32690500
H -3.23984200 4.88575900 2.89139600
H -2.47273700 3.59409700 3.79521000
O -2.96298100 3.04192700 -0.14678600
C -0.40197600 4.51666500 0.73836400
H -0.70364900 5.13274200 -0.11495600
H -0.11752400 5.20182000 1.54220200
H 0.51436700 4.01114600 0.42288600
O -3.71371000 -2.14247100 -0.40600800
Al -4.83110800 -0.96065900 0.52542200
C -6.45767900 -0.47868000 -0.46941400
C -5.09367200 -1.73400300 2.32333200
H -7.14929100 -1.32115000 -0.55886000
H -6.98553800 0.27805400 0.12193300
H -6.31270700 -0.06291200 -1.46634200
H -5.37494200 -0.96882800 3.05214700
H -5.91682100 -2.45562000 2.30967100
H -4.22363800 -2.25390800 2.73808200
H 4.97577400 2.59870700 3.12760400
C 5.82817700 2.14603900 2.61427300
Al 5.26531900 0.69003500 1.43630800
H 6.51892300 1.80701400 3.39023200
H 6.32734300 2.94446000 2.05752600
O 3.35363400 0.63186800 -1.70139400
C 6.13465600 -1.13361500 1.78536300
H 6.91978900 -0.77494000 1.10301900
H 6.72816500 -1.38237300 2.67251900
H 5.81898600 -2.06602500 1.30460000
H 5.17753000 1.96465500 -3.62368900
C 6.07718300 1.57502400 -3.12218400
Al 5.15000000 0.31104900 -1.81391000
H 6.55328300 2.54773500 -2.88679200
O 5.76937600 1.06867400 -0.27031700
C 5.54619500 -1.60781100 -1.85831500
H 5.48993000 -2.07607200 -2.84142000
H 6.55943000 -1.77012200 -1.47739000
H 4.86919500 -2.16839400 -1.20228200
Al -4.31637000 -3.41882700 -1.51467000
C -2.94006300 -4.43981700 -2.45162700
H -3.05650500 -4.36247400 -3.53523200
H -1.93093300 -4.09426200 -2.21200000
H -2.99002200 -5.50089600 -2.19240600
Al 2.31386800 -3.72718400 2.23541800
C 1.99090600 -4.42084700 4.04181900
H 2.10105600 -3.67759700 4.83476100
H 0.98313900 -4.83569300 4.13515000
H 2.69258100 -5.23158400 4.25637400
C 3.24181600 -4.83523600 0.90381100
H 4.13570500 -5.24413500 1.38754700
H 2.66678100 -5.68651500 0.53366900
H 3.58771600 -4.26752700 0.03477900
Al 7.14113500 2.00019200 -0.97917200
C 8.73797600 0.88754500 -1.19085200
H 8.50194200 -0.16353700 -1.37569200
H 9.37421000 1.22898400 -2.01172600
H 9.35057500 0.92641500 -0.28468100
C 7.26711600 3.92637900 -0.68841800
H 7.98056300 4.35773400 -1.39728800
H 6.32407700 4.46233400 -0.79563000
H 7.65324300 4.14360000 0.31140300
Al -4.13804900 4.27306200 -0.68798600
C -4.20720500 4.66339400 -2.59775800
H -3.26035800 4.41247900 -3.08312700
H -4.98802600 4.09540100 -3.10807200
H -4.39833600 5.72269200 -2.78235800
C -3.82019600 6.08558000 0.31143900
C -5.89402400 3.46552800 0.17924400
Al -5.88017100 5.52662600 0.77816000
H -5.57698500 2.84835900 1.02317800
H -6.96953700 3.65035100 0.30077200
H -5.89777600 2.81758600 -0.70683500
H -3.89812200 6.89126000 -0.41951600
H -2.75861700 5.80768500 0.35611500
H -3.94777100 6.52732800 1.30813000
C -6.88229300 6.57560800 -0.53783400
H -7.95980300 6.42112900 -0.43723300
H -6.70166600 7.64697100 -0.41646400
H -6.61103500 6.31607000 -1.56468600
C -6.24799300 5.53517000 2.69460600
H -5.99296900 6.49923800 3.14345700
H -7.31652600 5.38148500 2.86964000
H -5.70750300 4.76675300 3.24800600
Al 4.53831200 -1.66273100 3.35534500
C 4.07110700 -0.05657600 4.37577700
H 3.50764900 0.68890900 3.80789000
H 3.41754200 -0.38133200 5.19321700
H 4.92367700 0.45119800 4.83043300
C 5.36396700 -3.26462100 4.11108200
H 5.55801800 -4.02206100 3.34575500
H 6.31825900 -3.04407800 4.59661600
H 4.71996200 -3.72495700 4.86421100
O 3.19434600 -2.08305700 2.23508300
C -5.48165000 -4.60218100 -0.21496900
C -5.66054700 -2.59722000 -2.87777300
Al -6.76431200 -4.19917700 -1.89216500
H -5.74986700 -3.98078000 0.64130000
H -4.52585000 -5.08437000 0.02369100
H -6.16046500 -5.46540100 -0.19765500
H -5.14521700 -1.64717300 -2.68870600
H -6.69560500 -2.23776600 -2.94550900
H -5.36476300 -2.94198800 -3.86932900
C -6.58587300 -5.64558200 -3.19858000
H -5.53753000 -5.86836800 -3.41641700
H -7.05085300 -6.57094300 -2.84924700
H -7.06335500 -5.38638400 -4.14724800
C -8.45186200 -3.61205000 -1.09469800
H -8.33356000 -3.24326200 -0.07348200
H -8.93917500 -2.82054100 -1.66945500
H -9.15058300 -4.45224600 -1.05605800
C 6.96079700 0.85547500 -4.16646300
C 7.86620800 1.83725200 -4.90733400
C 6.08905900 0.08801900 -5.15802300
H 7.60199400 0.13186600 -3.65253600
H 8.52808200 2.36251700 -4.21417100
H 8.48905800 1.32566900 -5.64378800
H 7.26472100 2.58528300 -5.43121500
H 5.42696500 -0.61852500 -4.65321600
H 5.46751400 0.78241700 -5.73006400
H 6.70040400 -0.47772000 -5.86284500
183
Table S1 Entry 31
Al 0.55178000 1.68657700 -1.74283000
Al -2.59302700 1.84470200 -0.76326200
Al 1.24657300 1.58092100 1.38302500
Al 2.85268600 -0.92273500 0.79888800
O 1.47849300 -0.18163400 1.67147200
O 1.73395300 1.62518300 -0.38313500
O -1.09317200 1.04609900 -1.31734100
O -0.51867300 1.91543100 1.43923600
C 0.58747100 3.33552500 -2.76850400
H 0.34782500 3.16103500 -3.81968000
H -0.15606300 4.03208800 -2.37042800
H 1.55431100 3.84277300 -2.72135000
C -3.81159900 1.87701500 -2.29882000
H -3.31251500 2.43293500 -3.09965900
H -3.93746500 0.86007300 -2.68094600
H -4.80910600 2.30143600 -2.18370500
C 2.36399300 2.68838600 2.53578400
H 1.99087000 3.70725700 2.65460600
H 2.43630800 2.24467500 3.53283400
H 3.38711300 2.76637000 2.15252800
Al 0.37127100 -1.46065100 2.32332200
O -0.62589000 -1.82205600 -0.85914400
C 0.38623600 -1.64988400 4.25332300
H 1.40105000 -1.61997800 4.65415400
H -0.16852600 -0.82288900 4.70537100
H -0.07585700 -2.57845600 4.59395800
Al -0.81228400 -0.56506600 -2.13298900
O 2.26516200 -1.55451400 -0.77811000
C -1.91210900 -1.05304000 -3.66067200
H -2.95343800 -1.26951900 -3.41835900
H -1.91436100 -0.24313500 -4.39450800
H -1.51047300 -1.94412000 -4.15133900
H -2.47929800 0.09394100 4.38950800
C -2.25534200 1.03449500 3.88272700
Al -1.80654100 0.75083300 2.00632700
H -1.43267500 1.51708500 4.41772400
H -3.12820500 1.68195700 3.99737100
O -1.22975400 -0.93884600 1.65228600
O -3.07369400 0.95865800 0.73100200
Al -1.89520000 -2.07433000 0.41273200
C -2.02783300 -3.90526400 1.10233200
H -1.09683200 -4.25095200 1.55783000
H -2.79447800 -3.95642300 1.88360700
H -2.29276600 -4.63552400 0.33209100
Al 0.90785500 -2.75916900 -0.54707700
O 1.03519800 -2.80059600 1.26711400
C 0.87270900 -4.32160200 -1.70302000
H 0.41598300 -4.05269600 -2.66121800
H 1.85071100 -4.75388700 -1.90922100
H 0.24786700 -5.10658400 -1.26583700
H 3.34888800 -1.66997200 -4.66254900
C 2.64854800 -2.04330900 -3.90966000
Al 2.40847600 -0.79299900 -2.43279200
H 3.01479400 -3.01698500 -3.57952800
H 1.69554400 -2.20529700 -4.42136000
O 0.84799900 0.06883400 -2.52810800
H 4.49854600 3.68758900 -1.80926000
C 4.34553100 3.34509700 -0.78246700
Al 3.51290000 1.59408900 -0.73424100
H 3.71106800 4.08274900 -0.28479900
H 5.31979800 3.35969500 -0.28879500
O 4.03597500 0.38276300 0.54007700
H -2.90971400 3.85920700 2.95732400
C -1.92122700 4.31230000 2.83806400
Al -0.99043000 3.69346600 1.22026200
H -2.05223700 5.39675900 2.87847400
H -1.34658100 4.03474500 3.72695700
O -2.23003500 3.50869200 -0.15015000
C 0.52376400 4.73596300 0.48305300
H 0.20403700 5.37303000 -0.34803500
H 0.94923900 5.39484300 1.24540800
H 1.35073800 4.13914300 0.08987100
O -3.48143800 -1.55447200 -0.29928600
Al -4.40180400 -0.29867400 0.74168500
C -6.08074800 0.29415300 -0.09434300
C -4.52802700 -1.07114800 2.55676800
H -6.82106200 -0.51080400 -0.14748500
H -6.52215400 1.06228400 0.54997400
H -5.99270500 0.72451700 -1.09245500
H -4.76131800 -0.30736700 3.30402700
H -5.33902000 -1.80497100 2.60143700
H -3.62614600 -1.58254700 2.90876600
H 5.87047400 2.40800900 2.39401000
C 6.63513000 1.80691300 1.89509600
Al 5.84702300 0.38588700 0.80928400
H 7.28802700 1.41398500 2.67793800
H 7.23235200 2.49144600 1.28521100
O 3.68768700 0.46842100 -2.16704200
C 6.57002200 -1.50215500 1.14688800
H 7.33964900 -1.22681000 0.41015900
H 7.19380200 -1.78448900 2.00258700
H 6.14477500 -2.41196200 0.70896800
H 5.51454100 0.96918600 -4.46399800
C 6.41410800 0.79541600 -3.85744000
Al 5.40183700 -0.13049700 -2.34699600
H 6.93419700 1.75449500 -3.99051900
H 7.01179800 0.04591800 -4.37968500
O 6.23466400 0.66410400 -0.94633200
C 5.53328000 -2.08030700 -2.32774200
H 5.37182400 -2.54033400 -3.30392400
H 6.53861500 -2.36117800 -1.99859400
H 4.82517800 -2.54612700 -1.63348500
Al -4.31075000 -2.75987100 -1.34842200
C -3.11497100 -3.98951900 -2.28375800
H -3.31139000 -3.97725300 -3.35883000
H -2.06380600 -3.72092600 -2.14673600
H -3.23414800 -5.01945300 -1.93923500
Al 2.54886900 -3.72424300 1.90724100
C 2.30939600 -4.35682200 3.74891800
H 2.56376300 -3.62065700 4.51477900
H 1.27571300 -4.66218100 3.93493800
H 2.93906900 -5.23417000 3.92084900
C 3.24324700 -4.94632500 0.53402400
H 4.11988700 -5.44819800 0.95805900
H 2.54792900 -5.73137500 0.22914100
H 3.58225800 -4.43574500 -0.37206500
Al 7.56388700 1.43413700 -1.90391500
C 9.11760900 0.25146700 -2.03399400
H 8.82523000 -0.79252700 -2.17795700
H 9.77414100 0.52467300 -2.86382400
H 9.72540800 0.29454100 -1.12516200
C 7.70348700 3.38234200 -1.90051800
H 8.56546300 3.69590900 -2.49606000
H 6.82093500 3.88202000 -2.30261800
H 7.85652500 3.77452300 -0.89146800
Al -3.33108900 4.84181700 -0.59719500
C -3.53763200 5.23947700 -2.49571100
H -2.66419300 4.90944400 -3.06418900
H -4.40791000 4.74229000 -2.92952800
H -3.65303700 6.31185500 -2.66738600
C -2.76489800 6.62054700 0.35190900
C -5.06921700 4.19732500 0.42902100
Al -4.81829800 6.25072300 1.00220300
H -4.73198700 3.54982100 1.24190300
H -6.10741200 4.47809400 0.65030700
H -5.21459200 3.55688200 -0.45058400
H -2.83522400 7.42840300 -0.37739000
H -1.73261200 6.24828400 0.30475000
H -2.76301400 7.07369400 1.35157900
C -5.83513100 7.37988600 -0.23366200
H -6.90874400 7.32538000 -0.03513400
H -5.54773500 8.43080600 -0.14317800
H -5.68234400 7.09134500 -1.27705800
C -5.01472000 6.30490000 2.94298200
H -4.65560600 7.25446000 3.34969900
H -6.07172400 6.22892900 3.21319800
H -4.48174900 5.50758300 3.46152700
Al 5.03420700 -1.86302700 2.82038000
C 4.79456500 -0.20346200 3.83500400
H 4.28154700 0.59399000 3.29030300
H 4.16026600 -0.44564700 4.69514800
H 5.72273800 0.21338900 4.23059600
C 5.75860100 -3.52506200 3.54976600
H 5.80479800 -4.31310800 2.79195800
H 6.77050000 -3.39528100 3.94242200
H 5.14254100 -3.90232100 4.36939300
O 3.58322200 -2.17599500 1.80130500
C -5.62273100 -3.65377200 0.08751500
C -5.58405100 -1.77122000 -2.65603700
Al -6.82657300 -3.28160300 -1.63624800
H -6.07000700 -2.87663500 0.71810200
H -4.61085300 -3.75400100 0.51307200
H -5.02272400 -0.85022600 -2.46474400
H -6.60472800 -1.36789200 -2.69707200
H -5.33453400 -2.11675700 -3.66024600
C -6.77232200 -4.69794100 -2.99149000
H -5.75476100 -4.96904700 -3.28428200
H -7.27770800 -5.61037900 -2.66597400
H -7.28392100 -4.35409300 -3.89567000
C -8.49688300 -2.54538300 -0.92104500
H -8.44846400 -2.36269800 0.15539300
H -8.78122100 -1.60093400 -1.39173400
H -9.31777600 -3.24646000 -1.09334400
C -6.27466800 -5.02430500 0.41511900
C -6.47055400 -5.15728800 1.92405600
C -5.42077200 -6.16625000 -0.12765000
H -7.27121800 -5.10016500 -0.04380900
H -7.11335100 -4.36400600 2.30976200
H -6.92176900 -6.11834200 2.17766300
H -5.50568500 -5.08810700 2.43379900
H -5.29012200 -6.09516000 -1.20779500
H -4.43111600 -6.14474800 0.33810800
H -5.87739200 -7.13124100 0.09703700
183
Table S1 Entry 32
Al -0.20822400 -1.43290000 -1.69734500
Al 2.88290900 -0.90383100 -0.64026100
Al -0.97689600 -1.48393500 1.41407900
Al -3.08161000 0.60426500 0.78705700
O -1.59798300 0.18211500 1.69414900
O -1.40445700 -1.62646600 -0.36251700
O 1.25546200 -0.46041200 -1.24040800
O 0.81802400 -1.41991900 1.50289800
C 0.09761000 -3.04039900 -2.74502500
H 0.18761100 -2.81437200 -3.80970000
H 1.02924300 -3.51817700 -2.43021100
H -0.69736400 -3.77981500 -2.62010700
C 4.13538100 -0.63859700 -2.12650600
H 3.76687600 -1.22197000 -2.97673400
H 4.10861800 0.40598100 -2.44888100
H 5.18518700 -0.90002200 -1.98189600
C -1.83843300 -2.81372700 2.55232300
H -1.20830400 -3.68434200 2.74671500
H -2.10354200 -2.37627200 3.51872000
H -2.76816200 -3.18847600 2.11010500
Al -0.82059700 1.67036100 2.37605000
O 0.15189400 2.23971500 -0.78399700
C -0.93470300 1.84847500 4.30366300
H -1.92009400 1.56039400 4.67490200
H -0.20100300 1.19050900 4.77761200
H -0.73556100 2.86418800 4.65039600
Al 0.64596400 1.06157200 -2.05076600
O -2.61362400 1.35543500 -0.77765300
C 1.67086600 1.77210100 -3.54363200
H 2.64421400 2.18158800 -3.26859100
H 1.85195200 0.98125600 -4.27606100
H 1.12085300 2.57180900 -4.04685700
H 2.28030500 0.74550400 4.50941300
C 2.24200200 -0.21474900 3.99196700
Al 1.80026100 -0.00502900 2.10512200
H 1.49912400 -0.83891700 4.49706900
H 3.20979600 -0.70260000 4.13158000
O 0.87478300 1.52313100 1.75047300
O 3.10517300 0.08266400 0.85317300
Al 1.28738600 2.78346100 0.52269000
C 0.97121600 4.59840800 1.18987100
H 0.01116000 4.69884500 1.70110200
H 1.74383600 4.86475900 1.91866600
H 0.98694100 5.35517700 0.39948000
Al -1.55694200 2.82438600 -0.51517300
O -1.73682100 2.83087800 1.29546600
C -1.83173800 4.36103600 -1.67402000
H -1.31011300 4.19947500 -2.62311100
H -2.87550600 4.57402100 -1.90004000
H -1.39883800 5.26066100 -1.22572900
H -3.60616700 1.25471300 -4.68233200
C -3.01431900 1.76294700 -3.91552700
Al -2.54202300 0.58703200 -2.43367700
H -3.58407900 2.63517100 -3.58992500
H -2.10817300 2.12647900 -4.40858300
O -0.82825100 0.08953000 -2.48803400
H -3.66223100 -4.21372600 -1.88211100
C -3.57017800 -3.87787700 -0.84573700
Al -3.13629600 -1.98911000 -0.75928900
H -2.78763400 -4.47985000 -0.37790700
H -4.51252100 -4.11364300 -0.34584500
O -3.94125600 -0.93000700 0.50357100
H 3.58113100 -2.90001700 3.01535800
C 2.67320300 -3.50300100 2.91261500
Al 1.65955900 -3.05476300 1.28919100
H 2.97386600 -4.55373900 2.94745500
H 2.07409200 -3.31791900 3.80889500
O 2.87551200 -2.61479700 -0.04723000
C 0.38899600 -4.36319000 0.50317700
H 0.77228800 -4.79780400 -0.42527100
H 0.22541200 -5.19066700 1.20134800
H -0.60090200 -3.97535400 0.25550100
O 2.97200800 2.65183700 -0.13626500
Al 4.11745300 1.60551100 0.90998100
C 5.90851500 1.44125500 0.12103300
C 4.04984500 2.35082200 2.73799900
H 6.38395100 2.41593400 -0.02203400
H 6.53053700 0.91489300 0.85168500
H 5.97797400 0.89863700 -0.82297500
H 4.38126600 1.61919400 3.48031500
H 4.73673700 3.19932100 2.82091100
H 3.06875700 2.70669400 3.06834000
H -5.32115500 -3.31016500 2.32196600
C -6.18892000 -2.89773100 1.80050800
Al -5.71278800 -1.33222300 0.73207100
H -6.93449100 -2.66459800 2.56425700
H -6.59886200 -3.69860300 1.17793100
O -3.52114700 -0.92330700 -2.19624300
C -6.84564500 0.34582400 1.05269500
H -7.51631600 -0.08968200 0.29683400
H -7.53586400 0.47490900 1.89409900
H -6.62584100 1.33092600 0.62653900
H -5.14464800 -1.80046900 -4.53274700
C -6.07316500 -1.82831500 -3.94596900
Al -5.32086300 -0.71220800 -2.41240400
H -6.36937300 -2.87720700 -4.08878200
H -6.80864300 -1.22520400 -4.48171000
O -5.99062600 -1.67879100 -1.03211700
C -5.87303000 1.16210100 -2.38630400
H -5.79180200 1.65936700 -3.35405300
H -6.92250000 1.21589000 -2.08028100
H -5.29792500 1.75931100 -1.66991700
Al 3.51657700 4.00975200 -1.17516700
C 2.10903900 4.88835700 -2.20577300
H 2.33168400 4.86994500 -3.27532100
H 1.13445700 4.41155700 -2.07258700
H 2.00054100 5.93627000 -1.91281900
Al -3.43065200 3.39896800 1.89489000
C -3.38666000 4.07033700 3.73758900
H -3.46181100 3.29526000 4.50348700
H -2.46485200 4.62436400 3.93741200
H -4.21728600 4.76405100 3.89449800
C -4.34146100 4.43851000 0.49794200
H -5.32006400 4.73020700 0.89468200
H -3.83049800 5.36009500 0.21096300
H -4.53136400 3.86810400 -0.41593100
Al -7.10171600 -2.71207900 -2.01832400
C -8.86921800 -1.88905400 -2.18686200
H -8.80388500 -0.80729400 -2.33395800
H -9.43538700 -2.29965800 -3.02661300
H -9.47226800 -2.05730300 -1.28947000
C -6.82348100 -4.64540800 -2.01358900
H -7.59282300 -5.13500200 -2.61717200
H -5.85078800 -4.94714200 -2.40464400
H -6.90071900 -5.06046400 -1.00500500
Al 4.11700500 -3.78865600 -0.58789000
C 4.32212600 -4.06614900 -2.50804400
H 3.35922100 -4.03176200 -3.02459900
H 4.96226000 -3.30969700 -2.96580100
H 4.76769500 -5.04212600 -2.71653900
C 3.74250500 -5.63227000 0.32727000
C 5.88167000 -3.02613400 0.36741000
Al 5.78696700 -5.09819300 0.91559100
H 5.68145700 -2.64855000 1.37788300
H 5.51393200 -2.20410300 -0.26879900
H 3.84644200 -6.39452500 -0.44622600
H 2.67585300 -5.39718600 0.39826600
H 3.89655900 -6.13358700 1.29374900
C 6.73641300 -6.33152200 -0.28116600
H 7.81838800 -6.18147100 -0.28535100
H 6.55853000 -7.35534200 0.06338100
H 6.39295800 -6.28254300 -1.31693600
C 6.07472000 -5.09447500 2.84811600
H 6.02607300 -6.10665700 3.25847000
H 7.07271200 -4.71020000 3.07987200
H 5.35462800 -4.48284500 3.39347400
Al -5.46334600 1.03155300 2.75725100
C -4.88702300 -0.53996800 3.77669200
H -4.20163600 -1.20297200 3.24153800
H -4.33879200 -0.17012000 4.65040500
H -5.70949800 -1.15197600 4.15197500
C -6.55083000 2.48972200 3.47192100
H -6.74455000 3.25820800 2.71738400
H -7.52146900 2.14019000 3.83331900
H -6.05398000 2.98123600 4.31173600
O -4.09550100 1.66035500 1.77007300
C 4.43206700 5.28720700 0.23165600
C 5.06245200 3.38366400 -2.42557800
Al 5.85242800 5.12478200 -1.37385800
H 4.76873000 4.68665600 1.07870500
H 3.39894100 5.58947500 0.44464500
H 4.95049100 6.25257600 0.30417800
H 4.71907100 2.36017900 -2.23213100
H 6.14736000 3.21466000 -2.44240800
H 4.76246100 3.65461800 -3.43865200
C 5.53778300 6.55049400 -2.67683200
H 4.48380400 6.62314300 -2.95822700
H 5.84132300 7.52702100 -2.29093500
H 6.10536300 6.37988800 -3.59553000
C 7.56409800 4.78109300 -0.48915700
H 7.45005200 4.40458900 0.52958100
H 8.18120800 4.05967000 -1.03070600
H 8.13974200 5.70870200 -0.42895300
C 7.40877600 -3.03432300 0.08462600
C 8.05711500 -1.74586500 0.58317800
C 7.67446400 -3.22687000 -1.40593000
H 7.89262200 -3.86134400 0.62139500
H 7.86894200 -1.59158100 1.64722700
H 9.13726700 -1.76820000 0.42591200
H 7.65299400 -0.88922900 0.03888200
H 7.21977400 -4.14154200 -1.78726200
H 7.26075500 -2.38508000 -1.96924200
H 8.74616300 -3.26853000 -1.60598900
183
Table S1 Entry 33
Al 0.12230900 1.19319500 -1.85346800
Al -2.96491900 0.61583700 -0.83498300
Al 0.79766600 1.47409600 1.26855100
Al 2.98912500 -0.57445000 0.83198100
O 1.46666300 -0.14932200 1.67010700
O 1.26901600 1.51944500 -0.50227000
O -1.30965600 0.19646500 -1.35877500
O -0.99551900 1.35373100 1.33134400
C -0.24016500 2.72438200 -2.99160500
H -0.50979000 2.41765500 -4.00459500
H -1.07642500 3.29961400 -2.58408400
H 0.60973800 3.40818400 -3.06190600
C -4.13463500 0.21802100 -2.35831300
H -3.75029200 0.77821600 -3.21747400
H -4.02960400 -0.83864900 -2.62172300
H -5.20259800 0.42432800 -2.28885200
C 1.60009900 2.89277800 2.33999800
H 0.96711800 3.77520800 2.44503100
H 1.81728300 2.52274200 3.34611800
H 2.55222300 3.23170100 1.91781200
Al 0.72233700 -1.61811800 2.42777700
O -0.14556800 -2.42591100 -0.71065400
C 0.78176700 -1.65822800 4.36579100
H 1.74859500 -1.32473700 4.74735400
H 0.02093000 -0.98262600 4.76686500
H 0.58821300 -2.65002900 4.77865800
Al -0.63422800 -1.34816300 -2.06543000
O 2.58807100 -1.43942100 -0.69206700
C -1.58868900 -2.19007800 -3.53624800
H -2.53904000 -2.64687300 -3.25541500
H -1.80360100 -1.45077000 -4.31197900
H -0.98092400 -2.97883300 -3.98819800
H -2.45939200 -0.69611700 4.42035400
C -2.45542400 0.23494300 3.85041400
Al -1.94429800 -0.06062100 1.99262900
H -1.76376400 0.92592400 4.34076000
H -3.45215300 0.67484700 3.93410000
O -0.95979000 -1.57198900 1.75223500
O -3.20713200 -0.27021400 0.71448700
Al -1.30488900 -2.91794900 0.59738800
C -0.94365600 -4.67512800 1.38628400
H 0.01128500 -4.70848900 1.91569900
H -1.71778700 -4.92075000 2.12057800
H -0.92073800 -5.48192800 0.64728300
Al 1.57514600 -2.92670500 -0.36019000
O 1.70789800 -2.81249500 1.45025100
C 1.93588400 -4.52165100 -1.41081200
H 1.43320100 -4.43907300 -2.38014700
H 2.99205200 -4.70969300 -1.59798700
H 1.52333300 -5.40661700 -0.91656000
H 3.70073500 -1.54843600 -4.56444700
C 3.10109200 -2.02924000 -3.78610000
Al 2.54307900 -0.78154600 -2.39563200
H 3.68825800 -2.85959200 -3.38970600
H 2.22387800 -2.45319200 -4.28310000
O 0.81576200 -0.35072200 -2.53038800
H 3.43037900 4.11111400 -2.10232300
C 3.35222300 3.81630100 -1.05259700
Al 2.99926400 1.91759100 -0.87388300
H 2.53812500 4.39681400 -0.61123900
H 4.27972900 4.12048300 -0.56223700
O 3.80466000 0.96765800 0.47277500
H -3.84749800 2.74937200 2.71499000
C -2.98883700 3.41212000 2.57221800
Al -1.90441900 2.93418200 1.00459000
H -3.37098900 4.43452300 2.52291900
H -2.38962500 3.34695100 3.48519400
O -3.05293500 2.35545600 -0.33539200
C -0.68446600 4.26617700 0.19129700
H -1.19172700 4.84376100 -0.58918500
H -0.32828200 4.98468300 0.93426700
H 0.20535600 3.84488200 -0.28416300
O -2.97847100 -2.88491400 -0.10398400
Al -4.19561200 -1.80448000 0.82621600
C -5.94767500 -1.68796200 -0.05800800
C -4.18794400 -2.43082100 2.69888300
H -6.47529900 -2.64610300 -0.04526800
H -6.56577300 -0.99998700 0.52934000
H -5.94974300 -1.32486300 -1.08587300
H -4.53988200 -1.65276300 3.38205200
H -4.87446500 -3.27459600 2.82134800
H -3.21368400 -2.75868200 3.07642600
H 5.05534000 3.51012600 2.17146600
C 5.94852600 3.09578000 1.69667900
Al 5.55350000 1.45002700 0.71967200
H 6.68300300 2.93780400 2.48987100
H 6.34633300 3.86949000 1.03309800
O 3.45942100 0.77783800 -2.23061900
C 6.73781100 -0.15995100 1.17701600
H 7.40873500 0.25043000 0.40740000
H 7.41080000 -0.20195400 2.04081600
H 6.56959400 -1.18019500 0.81484100
H 5.12096700 1.55398000 -4.57955500
C 6.02994200 1.65455000 -3.97053900
Al 5.27071000 0.61749800 -2.38603200
H 6.29737500 2.69985400 -4.18000900
H 6.80018600 1.04049800 -4.44112600
O 5.86463600 1.69660200 -1.05592900
C 5.88576000 -1.23039200 -2.22377400
H 5.84870300 -1.78937100 -3.16010600
H 6.92765900 -1.22697300 -1.88872400
H 5.31195000 -1.80273500 -1.48636900
Al -3.45155400 -4.33344600 -1.05191900
C -1.99641000 -5.22630500 -2.00096100
H -2.19852100 -5.28408600 -3.07316600
H -1.04114600 -4.70793900 -1.88242100
H -1.85784000 -6.24892400 -1.63946800
Al 3.40392000 -3.27802500 2.12855000
C 3.32733300 -3.81909100 4.01268000
H 3.37347700 -2.98951900 4.72181100
H 2.40989600 -4.37262200 4.23239600
H 4.16509800 -4.48494900 4.23764400
C 4.38567000 -4.37914400 0.83051000
H 5.35986600 -4.61528000 1.27234700
H 3.90914000 -5.33233200 0.59137100
H 4.58639700 -3.86473300 -0.11377800
Al 6.95922200 2.71023600 -2.08051300
C 8.76643900 1.96138700 -2.13730500
H 8.75497200 0.87016500 -2.20982200
H 9.34291900 2.33956200 -2.98517200
H 9.32925000 2.21907000 -1.23496500
C 6.59082400 4.62301000 -2.22124600
H 7.34939100 5.10534400 -2.84402800
H 5.61403800 4.84595200 -2.65298000
H 6.62406100 5.11354200 -1.24467500
Al -4.48231200 3.28605600 -0.86880300
C -4.69273200 3.51999500 -2.79352100
H -3.73040300 3.43667800 -3.30580000
H -5.34823400 2.75662100 -3.21861000
H -5.11904500 4.49280500 -3.04511200
C -4.46952300 5.33305600 -0.13061000
C -5.98772800 2.32789800 0.18742200
Al -6.34892600 4.49044300 0.46936100
H -5.55980000 1.93418600 1.11211800
H -7.07244400 2.39339100 0.32925100
H -5.92037700 1.52573900 -0.55982500
H -4.61115600 5.83023400 -1.09625900
H -3.42549400 4.96724100 -0.17429300
C -7.65951800 4.97131800 -0.91322700
H -8.67415200 4.68920200 -0.61891000
H -7.67186900 6.04370900 -1.12264800
H -7.44566400 4.46430800 -1.85865300
C -6.67551000 4.54922200 2.39828900
H -6.89044200 5.55875400 2.75662300
H -7.54477400 3.93266300 2.64504300
H -5.83230700 4.16772900 2.97855400
Al 5.33305600 -0.79114700 2.88049700
C 4.67545700 0.81624900 3.78897600
H 3.98260600 1.42266700 3.19916400
H 4.11636200 0.47836700 4.66876300
H 5.46606600 1.47766900 4.14871900
C 6.44952700 -2.16441900 3.70909600
H 6.68322900 -2.97260300 3.00931300
H 7.40080500 -1.76216700 4.06702900
H 5.94920500 -2.61752100 4.56821700
O 4.01273100 -1.52953800 1.90322300
C -4.34021100 -5.54280000 0.42956500
C -4.99170300 -3.85188700 -2.37004900
Al -5.76139700 -5.51204600 -1.18339600
H -4.67679000 -4.89479100 1.24082600
H -3.30399900 -5.82486900 0.65386300
H -4.85160800 -6.50527400 0.56451400
H -4.63963800 -2.81631200 -2.28554200
H -6.07548500 -3.67784300 -2.39478000
H -4.69654400 -4.22459000 -3.35166500
C -5.41866100 -7.02810900 -2.37288500
H -4.36131000 -7.10273100 -2.64189200
H -5.70723800 -7.97780700 -1.91527100
H -5.98222600 -6.93844600 -3.30534600
C -7.47715300 -5.12866300 -0.32445900
H -7.36686700 -4.66392800 0.65769500
H -8.11199800 -4.47044000 -0.92284200
H -8.03175400 -6.06001000 -0.18112000
C -4.39707000 6.46151500 0.95046600
C -5.48503400 7.51128700 0.71856700
C -3.02175300 7.12470400 0.93195900
H -4.54842700 6.03305000 1.94290200
H -6.49835000 7.11127900 0.79874100
H -5.39706800 8.31056400 1.45571700
H -5.38064900 7.95288900 -0.27577800
H -2.23891100 6.40474200 1.17648400
H -2.80808400 7.53446600 -0.05890600
H -2.97372400 7.94026100 1.65597400
183
Table S1 Entry 34
Al 0.37692100 1.47390500 -1.75008100
Al -2.68962400 1.50999400 -0.53637900
Al 1.28419000 1.63508000 1.32244500
Al 3.00491300 -0.80284200 0.79168100
O 1.65024200 -0.08398800 1.71420900
O 1.64391700 1.57822400 -0.47363200
O -1.18571100 0.77301600 -1.15460900
O -0.49121900 1.86646800 1.49235500
C 0.25052700 3.04161000 -2.88954700
H -0.06542800 2.77965300 -3.90165000
H -0.48777500 3.73753700 -2.48132400
H 1.19458600 3.58774100 -2.96108300
C -4.02179200 1.29425100 -1.95329100
H -3.62798300 1.73881700 -2.87284400
H -4.10874500 0.22045000 -2.14887900
H -5.03206500 1.67653800 -1.80626200
C 2.40410000 2.88970000 2.31045100
H 1.96175100 3.88286200 2.40775000
H 2.59531300 2.51359500 3.31945600
H 3.38176200 3.02249900 1.83459400
Al 0.68207000 -1.37924400 2.53424300
O -0.51505400 -2.01762900 -0.53515800
C 0.85397100 -1.43513000 4.46492700
H 1.88935000 -1.29444200 4.78094900
H 0.26400100 -0.62842800 4.90874400
H 0.50183900 -2.37384700 4.89679900
Al -0.86812000 -0.87480200 -1.87923300
O 2.35284300 -1.58040600 -0.69292600
C -2.06389000 -1.52721100 -3.26799900
H -3.05747500 -1.79925400 -2.90704100
H -2.19798200 -0.76452900 -4.03926700
H -1.64798500 -2.41700100 -3.74883900
H -2.11792600 0.15179800 4.70023200
C -1.97104700 1.06287000 4.11705800
Al -1.65293800 0.66723100 2.23479400
H -1.12646500 1.60655200 4.55000800
H -2.85501800 1.68897500 4.25981800
O -0.99742500 -1.00786400 1.95800100
O -3.01209500 0.69992400 1.04026000
Al -1.66653300 -2.26549900 0.84523500
C -1.59427200 -4.05010400 1.65277600
H -0.61914800 -4.26749600 2.09449000
H -2.32725100 -4.12174900 2.46289500
H -1.80387600 -4.85735200 0.94477200
Al 1.09421600 -2.84175000 -0.27831200
O 1.36004400 -2.74280300 1.51870600
C 1.07033000 -4.48228500 -1.31998000
H 0.52586100 -4.31065400 -2.25436200
H 2.05534000 -4.87089100 -1.57419400
H 0.53170300 -5.26819200 -0.78148700
H 3.16161300 -1.91712700 -4.63285600
C 2.54904000 -2.27616800 -3.80072500
Al 2.33275800 -0.93519600 -2.40196300
H 3.00728000 -3.19579200 -3.43263000
H 1.57365500 -2.53887500 -4.22030400
O 0.71628700 -0.17760000 -2.44356700
H 4.18626300 3.67925800 -2.24961400
C 4.10277000 3.42062200 -1.19072700
Al 3.39212400 1.63171200 -0.95383400
H 3.44607700 4.16001700 -0.72583800
H 5.09611000 3.53703800 -0.75124300
O 4.07930700 0.55051600 0.35753900
H -2.90264300 3.76508900 3.03116100
C -1.96084900 4.27655400 2.81132900
Al -1.08931900 3.59321900 1.18687400
H -2.17367400 5.34821000 2.77231300
H -1.31453800 4.11815800 3.67994200
O -2.40047200 3.23371200 -0.07809100
C 0.30538900 4.66512800 0.27502400
H -0.10512000 5.21641100 -0.57713800
H 0.73305900 5.40501100 0.95772900
H 1.14456900 4.09189700 -0.12738000
O -3.34816000 -1.91891900 0.24957400
Al -4.27068000 -0.61450100 1.22875700
C -6.01342500 -0.22792300 0.40542000
C -4.28255600 -1.19165500 3.11703100
H -6.70743900 -1.06266500 0.55236500
H -6.46146500 0.62925400 0.91945100
H -6.00071400 0.00685100 -0.65943800
H -4.41026800 -0.34227700 3.79383800
H -5.12758800 -1.86021900 3.30813100
H -3.38103900 -1.71901100 3.44684100
H 5.90232600 2.80444600 1.94743200
C 6.66615000 2.22576600 1.42155100
Al 5.89983800 0.68575200 0.49379500
H 7.40671800 1.92925900 2.16811100
H 7.16117700 2.90805400 0.72405400
O 3.54005300 0.41894700 -2.31679000
C 6.76952800 -1.12511200 0.89896600
H 7.46161300 -0.85308500 0.08784000
H 7.47223900 -1.30940600 1.71925600
H 6.37405800 -2.08701000 0.55468200
H 5.16401500 0.88834900 -4.76377100
C 6.11445200 0.80727700 -4.21837900
Al 5.27517800 -0.07963900 -2.58293900
H 6.56160900 1.78470600 -4.44827600
H 6.71948000 0.06250300 -4.73894800
O 6.14535600 0.86152800 -1.30050300
C 5.54053100 -2.01153100 -2.45531900
H 5.34098300 -2.54269300 -3.38741300
H 6.58364100 -2.20654300 -2.18754700
H 4.91754800 -2.47598800 -1.68303300
Al -4.16220700 -3.29555700 -0.57030700
C -2.95873400 -4.41954500 -1.62179600
H -3.23669700 -4.45192100 -2.67720700
H -1.92239900 -4.07430400 -1.57330500
H -2.97435400 -5.44777600 -1.24939200
Al 2.97200400 -3.52881900 2.10042200
C 2.90978700 -4.05269000 3.98962500
H 3.14782400 -3.24839700 4.68924300
H 1.92090500 -4.42997400 4.26584600
H 3.62317400 -4.86163800 4.16982400
C 3.64606500 -4.79012700 0.75274700
H 4.59056700 -5.19624000 1.13127000
H 2.99243700 -5.64281900 0.55706600
H 3.87119400 -4.31897700 -0.20856200
Al 7.35427600 1.64169200 -2.39941300
C 8.96660700 0.54526100 -2.56824500
H 8.73208200 -0.52165600 -2.62115100
H 9.54355400 0.79791700 -3.46134600
H 9.63390900 0.68735100 -1.71280100
C 7.37560500 3.59083500 -2.52611000
H 8.18137200 3.91244300 -3.19190300
H 6.44318900 4.01348600 -2.90308200
H 7.56321000 4.05605700 -1.55460200
Al -3.60884300 4.45589300 -0.56209900
C -3.96028200 4.64862100 -2.47078100
H -3.10658700 4.30914900 -3.06313500
H -4.82435400 4.06185500 -2.79037400
H -4.15258200 5.68921400 -2.74076500
C -3.08883400 6.33764300 0.19027500
C -5.23885000 3.81343700 0.62947000
Al -5.07066900 5.91868000 1.01270400
H -4.81425300 3.25736300 1.46859700
H -6.27518600 4.05842600 0.89727200
H -5.40266800 3.09387800 -0.18308200
H -3.25025600 7.07207700 -0.59974000
H -2.04130800 6.01785200 0.10950800
H -3.05367300 6.87892300 1.14456900
C -6.22673500 6.88368600 -0.23950100
H -7.28115900 6.78870500 0.03277300
H -5.99651600 7.95232000 -0.25338700
H -6.12091700 6.51674800 -1.26397400
C -5.14104800 6.12384200 2.95208000
H -4.77337700 7.10596600 3.26213600
H -6.17665800 6.05439200 3.29659300
H -4.56107200 5.37535700 3.49269700
Al 5.38318000 -1.45297900 2.70341900
C 5.09932200 0.25864200 3.61536600
H 4.49528700 0.97868300 3.05639600
H 4.54434600 0.03903800 4.53443200
H 6.02074200 0.76320200 3.91226800
C 6.26883500 -3.00445900 3.49615500
H 6.31013200 -3.84810800 2.80049400
H 7.29654900 -2.78203300 3.79506300
H 5.74282000 -3.34941100 4.38950000
O 3.88968200 -1.93078000 1.81869600
C -5.12554600 -4.23095400 0.99837500
C -5.72022500 -2.68379400 -1.95147600
Al -6.64060000 -4.07448900 -0.60819500
H -5.28104400 -3.48581500 1.78010900
H -4.17424100 -4.73331500 1.21499000
H -5.84392400 -5.03663500 1.18732700
H -5.05725800 -1.81227400 -1.78230600
H -5.28244500 -3.21632700 -2.80391600
C -6.56273000 -5.83030300 -1.48606700
H -5.54355300 -6.07217800 -1.80258900
H -6.88653400 -6.62845900 -0.81197800
H -7.19434300 -5.88561400 -2.37534000
C -8.17392800 -3.39175500 0.41170100
H -7.87452000 -2.98701600 1.38155800
H -8.74069100 -2.61318200 -0.10218500
H -8.86876800 -4.21335900 0.61007400
C -7.02266400 -2.00606300 -2.49323400
C -7.99713100 -3.02193800 -3.09481500
C -6.65996200 -0.97397300 -3.56074600
H -7.51813800 -1.48679600 -1.67079100
H -8.44423100 -3.69497100 -2.35999000
H -8.82252200 -2.49783900 -3.57844600
H -7.49599100 -3.63284200 -3.84990600
H -6.01693400 -0.19115300 -3.15841700
H -6.13060000 -1.45347800 -4.38852900
H -7.55902600 -0.50172900 -3.96144700
192
Table S2 Entry 2
Al -0.14703500 1.03374100 -2.16078100
Al -3.21353700 1.26194500 -0.96490500
Al 0.74680100 1.45713800 0.89604200
Al 2.41669300 -1.05807000 0.62115600
O 1.07035900 -0.22601400 1.45586700
O 1.10417800 1.22817500 -0.88452300
O -1.72194600 0.43472400 -1.49501600
O -1.02080900 1.74117800 1.08791100
C -0.22940000 2.48918800 -3.44307400
H -0.75164700 2.19122100 -4.35508000
H -0.76492200 3.34133900 -3.01495300
H 0.76220800 2.84856000 -3.73091400
C -4.51578100 1.00875700 -2.41000100
H -4.05955900 1.39009600 -3.32986000
H -4.66338600 -0.06305600 -2.57405600
H -5.50605800 1.45691700 -2.33148200
C 1.95993100 2.78685100 1.66898800
H 2.91549500 2.28597300 1.87623300
H 2.19701100 3.56929000 0.93980200
Al 0.06861700 -1.41101500 2.39268400
O -1.12204000 -2.30347600 -0.61340100
C 0.22369200 -1.28594400 4.32311300
H 1.24701600 -1.05495500 4.62759700
H -0.41623200 -0.48015400 4.69418500
H -0.07536700 -2.20340600 4.83322300
Al -1.44006300 -1.28301200 -2.05828600
O 1.75699400 -1.95293600 -0.79078700
C -2.63401400 -2.01769500 -3.40679700
H -3.64706500 -2.22274000 -3.05777400
H -2.71718800 -1.31917400 -4.24345500
H -2.23838600 -2.95866600 -3.79894900
H -2.80423200 0.32271800 4.36720300
C -2.65921300 1.18678900 3.71561400
Al -2.23195400 0.63412300 1.89396400
H -1.87607100 1.80998900 4.15283800
H -3.58148500 1.77298900 3.74366500
O -1.60329100 -1.06943600 1.77904600
O -3.56398600 0.58530100 0.66814600
Al -2.28737300 -2.40766000 0.77492000
C -2.27448000 -4.12435500 1.71926100
H -1.33078100 -4.31051800 2.23690800
H -3.05939300 -4.13768800 2.48230400
H -2.44291600 -4.97895900 1.05654700
Al 0.46454300 -3.13902400 -0.27213500
O 0.71198700 -2.88472000 1.51328800
C 0.41045700 -4.86648200 -1.16249400
H -0.12402500 -4.76956000 -2.11318100
H 1.38912100 -5.29475400 -1.37374100
H -0.14627200 -5.59121300 -0.56047800
H 2.55584800 -2.66551200 -4.68745800
C 1.96268400 -2.94123500 -3.81099400
Al 1.76633000 -1.46600800 -2.55240000
H 2.43353600 -3.81651400 -3.36000300
H 0.98059500 -3.24987600 -4.18079100
O 0.16218600 -0.68509900 -2.68088000
H 4.14931400 2.92955800 -2.72166600
C 3.59956200 2.94039600 -1.77762400
Al 2.85580400 1.20334600 -1.34189400
H 2.80594000 3.68717200 -1.86296300
H 4.28927300 3.28893200 -1.00509800
O 3.51654800 0.22887500 0.06881200
H -3.49423000 3.81965400 2.37394400
C -2.50460200 4.25034900 2.19477700
Al -1.59890500 3.44413600 0.64421000
H -2.63104700 5.33258600 2.10342000
H -1.92734000 4.07901900 3.10810800
O -2.89200600 3.01005800 -0.61887400
C -0.16544800 4.42468400 -0.30386600
H -0.57880100 5.09956700 -1.06060200
H 0.41588500 5.04148100 0.38739700
H 0.54652800 3.78957500 -0.83730100
O -3.94723800 -2.07997200 0.11730500
Al -4.85945300 -0.67343800 0.95466400
C -6.57799600 -0.23581100 0.10379300
C -4.92878000 -1.12719200 2.87498700
H -7.31430900 -1.03364900 0.23615700
H -6.98559200 0.63477100 0.62995000
H -6.54914700 0.01413800 -0.95672400
H -5.09660300 -0.24220000 3.49433000
H -5.77247900 -1.79687100 3.07108600
H -4.03499100 -1.62049000 3.27115800
H 5.46758000 2.25582000 1.88591400
C 6.10839000 1.91649900 1.06621800
Al 5.33439800 0.33061800 0.20743500
H 6.11440000 2.74085500 0.34029200
O 2.99341200 -0.12888600 -2.58362100
C 6.15381600 -1.47871700 0.74399200
H 6.72655700 -1.38818100 -0.18971300
H 6.94538500 -1.54043200 1.49867900
H 5.71896800 -2.47731100 0.61110900
H 4.56382400 0.34020600 -5.04826600
C 5.51365600 0.24263100 -4.50602600
Al 4.73518100 -0.61634400 -2.83850100
H 5.96847200 1.22325700 -4.70793500
H 6.11850200 -0.48981200 -5.04353300
O 5.61780600 0.37856300 -1.59079100
C 5.00671600 -2.53703400 -2.58992300
H 4.76555100 -3.13513000 -3.46995100
H 6.05712500 -2.72554200 -2.34799100
H 4.41043500 -2.93517900 -1.76068500
Al -4.76229900 -3.47267600 -0.66790500
C -3.58500800 -4.73620700 -1.57995400
H -3.85536100 -4.84129700 -2.63337100
H -2.53732800 -4.42585000 -1.54735600
H -3.64383000 -5.72959100 -1.12689400
Al 2.29523900 -3.65283500 2.18121000
C 2.23336600 -3.96750000 4.11640000
H 2.47543200 -3.09071900 4.72204000
H 1.24540600 -4.31045300 4.43660800
H 2.94563600 -4.75369900 4.38157800
C 2.92912800 -5.07084600 0.97703500
H 3.83865600 -5.49457300 1.41601800
H 2.22922700 -5.89866900 0.84438900
H 3.20027500 -4.70658900 -0.01834600
Al 6.85741700 1.10082300 -2.69052500
C 8.39179600 -0.07191000 -3.01114000
H 8.16346800 -1.12158100 -2.80530700
H 8.71946100 -0.01235400 -4.05277800
H 9.24934800 0.20521300 -2.39270600
C 6.96735200 3.05075900 -2.80079500
H 8.00324300 3.35291400 -2.97657000
H 6.36417900 3.47703700 -3.60580300
H 6.63789400 3.52942000 -1.87595400
Al -4.09340200 4.20597300 -1.18605100
C -4.39517800 4.30594600 -3.11050100
H -3.54317600 3.89552900 -3.65889700
H -5.27721200 3.74160500 -3.42096000
H -4.53240800 5.33722900 -3.44251800
C -3.60124700 6.13153900 -0.52637400
C -5.74359900 3.62579000 0.01181400
Al -5.60134700 5.75207900 0.26170600
H -5.32830000 3.11875500 0.88610800
H -6.78399800 3.88030400 0.25409900
H -5.89762400 2.86052300 -0.75934000
H -3.74811800 6.82520300 -1.35502200
H -2.55346100 5.80743000 -0.57480100
H -3.58064000 6.71756300 0.40139200
C -6.73377300 6.61832200 -1.08138400
H -7.79417800 6.52637800 -0.83219000
H -6.51622500 7.68703700 -1.15723600
H -6.59514600 6.18856400 -2.07712600
C -5.72304900 6.09555700 2.17853400
H -5.49448900 7.14139000 2.40239500
H -6.74343400 5.91692700 2.52910600
H -5.05404500 5.47984000 2.78026800
Al 4.79880500 -1.67787100 2.57932200
C 4.61569200 0.05946500 3.46602400
H 3.93477500 0.74035200 2.94942500
H 4.17571600 -0.13455700 4.45078200
H 5.55615500 0.58880900 3.63240700
C 5.64239800 -3.23118400 3.41395300
H 5.57831600 -4.12521600 2.78683100
H 6.70191400 -3.05660000 3.61928600
H 5.16689200 -3.47071400 4.36827300
O 3.26250400 -2.11654700 1.74961800
C -5.80077600 -4.34261300 0.94819300
C -6.23457400 -2.78126900 -1.97077400
Al -7.27753500 -4.11575900 -0.59809800
H -5.91743300 -3.57499400 1.71515300
H -4.84925700 -4.85210800 1.14328800
H -6.51690400 -5.13843000 1.19349200
H -5.65826600 -1.84832100 -2.00336600
H -7.25305400 -2.37132000 -1.97440500
H -6.08513700 -3.29797200 -2.91961300
C -7.35989800 -5.76214200 -1.65295500
H -6.36489500 -6.09566400 -1.96091800
H -7.82118900 -6.58140100 -1.09568200
H -7.94875000 -5.62339300 -2.56349400
C -8.80177800 -3.27737500 0.29764200
H -8.51921900 -2.74734700 1.20987400
H -9.32724200 -2.56310800 -0.34115200
H -9.52830900 -4.04384700 0.58100900
C 1.46385000 3.42530900 2.97496000
C 2.48384700 4.41293000 3.53931700
C 1.14034600 2.34965300 4.01111900
H 0.54008400 3.98061400 2.76525500
H 2.71307800 5.19508700 2.81309300
H 2.12344400 4.88835200 4.45462900
H 3.41610300 3.88961000 3.77291700
H 0.36375000 1.66456600 3.65655300
H 2.03027900 1.75124000 4.22751000
H 0.78574800 2.78287100 4.94887100
C 7.54654900 1.72440800 1.57342100
C 8.05355200 2.96265700 2.31095600
C 8.48334300 1.38245200 0.41442700
H 7.56531000 0.88421600 2.27907700
H 7.40367800 3.20552700 3.15353400
H 9.06823500 2.82020600 2.69026200
H 8.06085300 3.82309300 1.63590800
H 8.20553600 0.44312200 -0.07506800
H 8.45617800 2.17970400 -0.33751000
H 9.51885400 1.27640700 0.74374000
201
Table S2 Entry 3
Al 0.17416700 0.82771300 2.11271400
Al 3.28504000 1.14078500 1.04754700
Al -0.61563800 1.66897700 -0.88511500
Al -2.33988100 -0.82096800 -0.98618800
O -0.95370000 0.08153500 -1.67024200
O -1.03245600 1.21502000 0.83726700
O 1.76268300 0.28620400 1.42746700
O 1.16309400 1.93388200 -0.98369400
C 0.23529100 2.09150200 3.58554000
H 0.67711900 1.64233700 4.47806400
H 0.84166500 2.96050600 3.31416300
H -0.75511900 2.46633800 3.85748100
C 4.53999400 0.66875600 2.47936900
H 4.07044500 0.94409500 3.42976700
H 4.65093300 -0.41966300 2.50735000
H 5.54482300 1.09063600 2.48128800
C -1.77666000 3.12007400 -1.50514400
H -2.73209300 2.67271900 -1.81151700
H -2.02679200 3.79731700 -0.68101400
Al 0.05605500 -0.99624400 -2.72071000
O 1.13779800 -2.30206700 0.17525400
C -0.02924200 -0.61802200 -4.62189000
H -1.03693200 -0.32878100 -4.92836100
H 0.63576500 0.21743000 -4.85983400
H 0.27568600 -1.46523000 -5.23878000
Al 1.42839400 -1.48437200 1.74998200
O -1.74378900 -1.90884800 0.31504300
C 2.55688600 -2.41846700 3.02972000
H 3.57604300 -2.60976300 2.69082400
H 2.62805500 -1.83249300 3.94992400
H 2.12181200 -3.38822300 3.28725200
H 3.02609400 0.91943400 -4.36920800
C 2.87771200 1.69261000 -3.61262500
Al 2.37805100 0.91533800 -1.89397300
H 2.12610300 2.39019000 -3.98811900
H 3.81411400 2.25112000 -3.53205000
O 1.71306300 -0.77335200 -2.01747800
O 3.67197100 0.67584000 -0.64981900
Al 2.34261000 -2.24673800 -1.18063500
C 2.32529300 -3.82117800 -2.34709500
H 1.39288100 -3.91452900 -2.90856800
H 3.13026200 -3.74956300 -3.08564800
H 2.45853400 -4.76107500 -1.80232800
Al -0.45538600 -3.04443800 -0.31442500
O -0.64298400 -2.55454300 -2.05771600
C -0.48090500 -4.86830100 0.35871400
H 0.07068000 -4.91605700 1.30318800
H -1.48121700 -5.26129800 0.53707900
H 0.02319600 -5.54719100 -0.33557200
C -2.08572200 -3.22409300 3.24493500
Al -1.80072400 -1.64920900 2.12118400
H -2.68357800 -3.98830600 2.74020200
H -1.10135100 -3.68517600 3.41296600
O -0.18235100 -0.93644600 2.39072200
H -4.08304900 2.74415700 2.80267000
C -3.51685600 2.86441400 1.87598700
Al -2.79858200 1.17979900 1.23792600
H -2.71194900 3.57852900 2.06810400
H -4.18703600 3.32193400 1.14432000
O -3.43125300 0.41108400 -0.30726200
H 3.70294000 4.12195500 -1.91629600
C 2.71369600 4.54004900 -1.70749300
Al 1.75576800 3.55017900 -0.30118600
H 2.84960000 5.59879300 -1.47028700
H 2.15977300 4.49906900 -2.64995200
O 3.00858300 2.92602500 0.92243500
C 0.31628300 4.42372800 0.73828300
H 0.72500000 4.97787700 1.58979800
H -0.23347200 5.14359600 0.12525600
H -0.42298100 3.74000900 1.16357800
O 3.98579000 -2.04542400 -0.43556200
Al 4.94939000 -0.56572400 -1.06316900
C 6.65311300 -0.29043300 -0.11998900
C 5.05842000 -0.77133800 -3.02385100
H 7.36985300 -1.08906300 -0.33209000
H 7.10207500 0.62569400 -0.51974000
H 6.59814600 -0.17577900 0.96252200
H 5.26718600 0.18031200 -3.51955100
H 5.88722600 -1.43671900 -3.28629900
H 4.16159700 -1.18100400 -3.50036000
H -5.27002400 2.70934800 -1.89576600
C -5.94882900 2.28235800 -1.15099900
Al -5.24070600 0.57801400 -0.48451900
H -5.96415400 3.00364800 -0.32265700
O -3.00233000 -0.29866500 2.28934500
C -6.08771700 -1.11948300 -1.28007000
H -6.69991700 -1.12220200 -0.36723200
H -6.84659300 -1.06383000 -2.06815400
H -5.68645200 -2.14016900 -1.25194300
H -4.63554900 -0.10572000 4.74105500
C -5.57078300 -0.15098400 4.16698600
Al -4.75728300 -0.78553200 2.41767400
H -6.05726000 0.78309500 4.48415800
H -6.17233800 -0.95886500 4.58868400
O -5.57769500 0.39768400 1.29599600
C -5.06862000 -2.63548100 1.85563000
H -4.91520500 -3.37393100 2.64429500
H -6.10534700 -2.73453800 1.51922500
H -4.43094400 -2.92900800 1.01373500
Al 4.74901300 -3.54649000 0.18452800
C 3.51833500 -4.89517700 0.87769400
H 3.74214600 -5.14090500 1.91849100
H 2.47713200 -4.56423700 0.84287700
H 3.58358200 -5.82233500 0.30173100
Al -2.22080500 -3.19553000 -2.86199200
C -2.10126500 -3.25795700 -4.81905000
H -2.31640700 -2.30623600 -5.31126400
H -1.10667400 -3.56852900 -5.15143200
H -2.81194600 -3.99317100 -5.20640600
C -2.91597600 -4.74117100 -1.86725600
H -3.81661400 -5.08825900 -2.38488400
H -2.23513300 -5.59347500 -1.81522900
H -3.21605400 -4.49729200 -0.84392000
Al -6.84116300 0.98591900 2.44478500
C -8.40627200 -0.18582200 2.54538000
H -8.19131200 -1.19838400 2.19187500
H -8.76388100 -0.27436800 3.57504600
H -9.23970700 0.19915100 1.95222700
C -6.91407400 2.90270700 2.82678400
H -7.94642300 3.20310700 3.02454300
H -6.31819600 3.19723100 3.69376900
H -6.55448400 3.49686600 1.98364100
Al 4.21762500 4.01141500 1.66700700
C 4.47480100 3.85352900 3.59421200
H 3.59825400 3.40397600 4.06821300
H 5.33215100 3.22602900 3.84730500
H 4.63428800 4.82897400 4.05867700
C 3.78109400 6.01774800 1.25544300
C 5.88761400 3.55529600 0.44287700
Al 5.79419100 5.69863200 0.47242500
H 5.49353600 3.18258100 -0.50567700
H 6.94192000 3.81154800 0.27387000
H 5.99509800 2.68808400 1.10677300
H 3.91381200 6.58749300 2.17584200
H 2.72551700 5.71783500 1.22409300
H 3.80595200 6.72686900 0.41790900
C 6.90637400 6.35401200 1.94581700
H 7.97074900 6.28260300 1.70694500
H 6.69946000 7.40466600 2.16605500
H 6.74181700 5.79143700 2.86876900
C 5.97579500 6.28850600 -1.37857200
H 5.81407800 7.36709800 -1.45983100
H 6.99085700 6.09696800 -1.73768800
H 5.28439600 5.80197000 -2.06707400
Al -4.66965800 -1.12330200 -3.07734200
C -4.41648100 0.70755300 -3.72816900
H -3.74047000 1.29956800 -3.10623400
H -3.94562800 0.62986600 -4.71466100
H -5.33877000 1.27819000 -3.85605300
C -5.51414700 -2.53757800 -4.12961500
H -5.49552000 -3.50334100 -3.61601300
H -6.56020500 -2.31093600 -4.35218600
H -5.00495500 -2.67081100 -5.08731700
O -3.17260200 -1.70566000 -2.26370600
C 5.83000800 -4.21496100 -1.49813600
C 6.18659400 -3.06677400 1.61494100
Al 7.25053800 -4.23962900 0.11543400
H 6.01179700 -3.35748400 -2.14796400
H 4.86761900 -4.64710600 -1.79906600
H 6.52215100 -5.00451600 -1.82025000
H 5.63160800 -2.13019900 1.75080500
H 7.21364700 -2.68913600 1.70479800
H 5.99190400 -3.69780700 2.48301500
C 7.25281700 -6.01197100 0.94543400
H 6.23894800 -6.35683500 1.16702200
H 7.72009400 -6.76235800 0.30267300
H 7.80549600 -6.01000800 1.88862500
C 8.82951000 -3.33693800 -0.60619300
H 8.59925800 -2.69549500 -1.45964000
H 9.33826500 -2.71637200 0.13570400
H 9.55401200 -4.08138000 -0.94747500
C -1.22567000 3.92430900 -2.69180000
C -2.21489900 4.99376800 -3.15210000
C -0.87285300 2.99549300 -3.85298000
H -0.30569800 4.43269800 -2.37410400
H -2.46541800 5.67176500 -2.33399700
H -1.81568600 5.58557200 -3.97921700
H -3.14171600 4.51995200 -3.48979100
H -0.11263600 2.26126400 -3.56795700
H -1.75831000 2.44121600 -4.17822300
H -0.48317400 3.54769400 -4.71091800
C -7.37042200 2.19771500 -1.72900300
C -7.81740100 3.53326900 -2.32131600
C -8.35979800 1.74049700 -0.65671600
H -7.38225400 1.45380300 -2.53563000
H -7.12991600 3.86004800 -3.10353100
H -8.82023200 3.47008600 -2.75036200
H -7.82834000 4.30222700 -1.54373200
H -8.12630700 0.73810800 -0.28295800
H -8.34011300 2.43397600 0.19202500
H -9.38424400 1.70981500 -1.03294200
C -2.68938200 -2.89958700 4.62317000
C -1.86117100 -1.84398400 5.35702900
C -2.83261600 -4.15522000 5.48204900
H -3.69880600 -2.49050300 4.47990100
H -1.83698900 -0.89257800 4.81649200
H -2.26027300 -1.64864300 6.35454000
H -0.82754000 -2.18437900 5.46624600
H -3.43836000 -4.90798100 4.97416000
H -1.84797200 -4.59126500 5.67181600
H -3.29643300 -3.93368400 6.44614600
210
Table S2 Entry 4
Al 0.15310500 0.64149900 2.08110900
Al 3.22486400 1.14396300 0.95262900
Al -0.74738000 1.81033900 -0.77504000
Al -2.43643300 -0.67990200 -1.12322700
O -1.08298700 0.32032600 -1.73291200
O -1.09894300 1.15555600 0.89757900
O 1.73102700 0.21989900 1.29233500
O 1.02185100 2.11982500 -0.89667100
C 0.23945500 1.69685100 3.70808100
H 0.72649800 1.14069600 4.51314600
H 0.81352900 2.61255900 3.54007100
H -0.74887900 1.99970500 4.06414000
C 4.58280700 0.57463000 2.25090200
H 4.21096700 0.79594200 3.25598300
H 4.69514600 -0.51324400 2.20553400
H 5.58387000 0.99975000 2.17983900
C -1.94943400 3.30348800 -1.18000300
H -2.90911300 2.87848000 -1.50309800
H -2.17918500 3.87271800 -0.27241800
Al -0.09715200 -0.60521800 -2.93945200
O 1.09923500 -2.21190800 -0.25960600
C -0.26601600 -0.00197200 -4.77602700
H -1.29139000 0.29836600 -5.00381400
H 0.37201400 0.87211900 -4.93602200
H 0.02770200 -0.76048700 -5.50381300
Al 1.42414600 -1.58635600 1.39336100
O -1.78032900 -1.90085500 0.02214400
C 2.68476900 -2.60486500 2.48042800
H 3.66467500 -2.57682200 1.99036500
H 2.41259800 -3.66734000 2.50596600
H 2.75571100 1.56113600 -4.44563300
C 2.64166900 2.23306700 -3.59256200
Al 2.21850600 1.24349100 -1.96486300
H 1.87457100 2.96859700 -3.84338500
H 3.58145200 2.78125500 -3.48498900
O 1.57953600 -0.43214600 -2.27089500
O 3.55715600 0.88362300 -0.79964800
Al 2.26265500 -1.98060200 -1.63335500
C 2.23601400 -3.40560500 -2.97775900
H 1.28508800 -3.46104400 -3.51248000
H 3.00912500 -3.22046800 -3.73070300
H 2.41718700 -4.39872000 -2.55519300
Al -0.49627000 -2.92789300 -0.77749200
O -0.75010500 -2.24517000 -2.44533400
C -0.46081900 -4.81256900 -0.30177300
H 0.07147800 -4.93546600 0.64766300
H -1.44475300 -5.26657100 -0.19262100
H 0.09150500 -5.39103800 -1.04851500
C -2.04323500 -3.55410400 2.79565900
Al -1.79391100 -1.85692100 1.84907400
H -2.51312100 -4.29760300 2.14352200
H -1.04211100 -3.95220800 3.01892000
O -0.17466000 -1.15091800 2.14658400
H -4.12733900 2.37237400 3.10619000
C -3.57821100 2.61967400 2.19469600
Al -2.85382400 1.03978700 1.33471800
H -2.77867200 3.31440200 2.46448900
H -4.26605200 3.15773100 1.53811700
O -3.51661300 0.45684800 -0.27937100
H 3.45975500 4.44758000 -1.68507800
C 2.48400600 4.82890400 -1.37017100
Al 1.60554600 3.66065600 -0.05154600
H 2.63317100 5.85096100 -1.01186600
H 1.87847900 4.90238200 -2.27833100
O 2.91725600 2.92795900 1.04316700
C 0.19330000 4.37398000 1.13711000
H 0.62617700 4.83280900 2.03222100
H -0.39162900 5.14944800 0.63427600
H -0.51814400 3.63034500 1.50549500
O 3.92671700 -1.83535500 -0.92160600
Al 4.83718200 -0.27264600 -1.40862200
C 6.58577200 -0.08838000 -0.52722800
C 4.86077500 -0.24288600 -3.38318100
H 7.28742600 -0.85735600 -0.86476300
H 7.01519900 0.86712100 -0.84830400
H 6.59214100 -0.09425400 0.56234400
H 5.04735300 0.76207400 -3.77080600
H 5.67820100 -0.86777500 -3.75695800
H 3.94572100 -0.59874300 -3.86778100
H -5.38313000 2.93710200 -1.53061300
C -6.04771200 2.41669900 -0.83369400
Al -5.32909800 0.64023200 -0.40921500
H -6.04374500 3.02373500 0.08193500
O -3.01772300 -0.56139100 2.19412200
C -6.20938700 -0.92668900 -1.41026800
H -6.79673200 -1.06223100 -0.49151000
H -6.98233000 -0.73264400 -2.16176600
H -5.83414200 -1.94855800 -1.54815800
H -4.64783300 -0.82098500 4.65335500
C -5.58013100 -0.79990300 4.07383600
Al -4.76289900 -1.10590600 2.24109900
H -6.09720700 0.05348900 4.53729000
H -6.15778200 -1.68352700 4.35358800
O -5.62782100 0.22292500 1.33736500
C -5.01608300 -2.82815100 1.33809000
H -4.76574800 -3.70350000 1.93884800
H -6.06602800 -2.92862900 1.04592000
H -4.42399400 -2.89474800 0.41707700
Al 4.74243700 -3.37636100 -0.49627700
C 3.56162600 -4.83540200 0.04318800
H 3.82858800 -5.21247400 1.03334000
H 2.51246100 -4.53121400 0.08693200
H 3.62748200 -5.67422900 -0.65520500
Al -2.34455200 -2.81627800 -3.26778700
C -2.28933900 -2.65038300 -5.22162700
H -2.52497800 -1.65073300 -5.59470900
H -1.30361800 -2.91153500 -5.61723500
H -3.00777100 -3.34251800 -5.66934900
C -2.97807800 -4.48115200 -2.43820200
H -3.89047000 -4.78529800 -2.96230900
H -2.27959100 -5.31759800 -2.51211400
H -3.24553200 -4.36751900 -1.38354200
Al -6.88629300 0.59834800 2.57351800
C -8.43772100 -0.59291000 2.49748100
H -8.21438600 -1.53329700 1.98517100
H -8.78393000 -0.84964400 3.50253500
H -9.28155300 -0.12931800 1.98021800
C -6.95971000 2.42659700 3.26278100
H -7.98504200 2.68295400 3.54156200
H -6.33318000 2.58574800 4.14343600
H -6.63228700 3.14903200 2.51122900
Al 4.14248600 3.95384900 1.84466800
C 4.50686700 3.59474100 3.72741300
H 3.66745100 3.07334100 4.19498600
H 5.39056200 2.96809000 3.86582000
H 4.66985100 4.51907100 4.28568700
C 3.63853900 5.98252700 1.69436800
C 5.75666000 3.69247600 0.49664300
Al 5.61234900 5.81572400 0.77900600
H 5.31625300 3.40759200 -0.46172300
H 6.78836200 4.00847500 0.29230100
H 5.93659700 2.76567000 1.05536500
H 3.81046700 6.44677600 2.66610100
H 2.59115600 5.65370400 1.68742100
H 3.59554100 6.78285000 0.94456000
C 6.78704200 6.33011800 2.25984400
H 7.83872400 6.31298900 1.96200500
H 6.57107900 7.34425800 2.60647700
H 6.68203700 5.66475800 3.12098100
C 5.68609200 6.62037700 -0.99728500
H 5.41120500 7.67827500 -0.95887500
H 6.70756200 6.57722100 -1.38561400
H 5.03347100 6.14123300 -1.72738400
Al -4.79862800 -0.74266700 -3.19845700
C -4.55399900 1.15505500 -3.61997400
H -3.86555600 1.66211300 -2.93949300
H -4.10349000 1.20874400 -4.61733600
H -5.47913000 1.73472200 -3.65236100
C -5.65775600 -2.01977000 -4.40406000
H -5.57810700 -3.04853200 -4.03983600
H -6.72181400 -1.80619300 -4.53495400
H -5.20059800 -1.99312700 -5.39612000
O -3.29694700 -1.42183400 -2.47195000
C 5.80373500 -3.80627800 -2.26938600
C 6.20711800 -3.02676900 0.94555500
Al 7.25004600 -4.01933100 -0.69547100
H 5.98603100 -2.87330800 -2.80518400
H 4.83112200 -4.18418000 -2.60891200
H 6.48044800 -4.55569600 -2.70121800
H 5.68680900 -2.08890500 1.17289600
H 7.24807800 -2.69556700 1.06119100
H 6.00146700 -3.73052500 1.75366100
C 7.27020100 -5.87455300 -0.07265300
H 6.26223600 -6.25063100 0.12278000
H 7.73257100 -6.54349300 -0.80299100
H 7.83706700 -5.97542800 0.85669900
C 8.81936300 -3.03579400 -1.32792300
H 8.58376300 -2.32259400 -2.12073000
H 9.31745600 -2.47780600 -0.53108800
H 9.55460900 -3.73698800 -1.73188500
C -1.45578900 4.25561400 -2.27928600
C -2.47990900 5.35060600 -2.57344700
C -1.12814300 3.48244200 -3.55612200
H -0.53472800 4.74233200 -1.93312200
H -2.71359800 5.91930900 -1.67140100
H -2.12106300 6.04639400 -3.33556000
H -3.40942700 4.90049300 -2.93541400
H -0.35302300 2.72836300 -3.38662900
H -2.01722800 2.96132300 -3.92306300
H -0.76953600 4.14214400 -4.34928800
C -7.48115400 2.41129300 -1.38793400
C -7.93685400 3.81566600 -1.78122800
C -8.44945600 1.81053800 -0.36848300
H -7.51127800 1.78603900 -2.28918100
H -7.26293500 4.24885800 -2.52248600
H -8.94716700 3.81132500 -2.19718300
H -7.93327600 4.46935500 -0.90444500
H -8.21491400 0.76449600 -0.14596600
H -8.40569600 2.37668700 0.56925900
H -9.48231400 1.83753700 -0.72129500
C -2.81811700 -3.46078100 4.12250500
C -2.14539600 -2.50421200 5.10598300
C -2.99602500 -4.83607700 4.76515100
H -3.82490500 -3.07488600 3.91994900
H -2.00195300 -1.50597000 4.67854300
H -2.73675100 -2.39484400 6.01793500
H -1.16213500 -2.88628900 5.39014600
H -3.51771500 -5.51766500 4.09074900
H -2.01855400 -5.27131400 4.99048200
H -3.56276500 -4.77439600 5.69727700
C 2.82889700 -2.08666000 3.92326300
C 4.11069300 -2.60641300 4.57145500
C 1.60809700 -2.47166300 4.75529400
H 2.88786900 -0.99155400 3.90662500
H 4.99162300 -2.27563500 4.01546500
H 4.21093600 -2.25810600 5.60201000
H 4.10777900 -3.70045600 4.58082800
H 0.69094600 -2.08381000 4.30930300
H 1.51907500 -3.56104900 4.81326600
H 1.68274900 -2.08583900 5.77429300
219
Table S2 Entry 5
Al -0.03219900 1.07757200 2.08633800
Al 3.05858500 1.51560300 0.96483800
Al -0.86667100 1.75049200 -0.94580500
Al -2.46544300 -0.82416100 -0.94373300
O -1.12012400 0.11530700 -1.65351800
O -1.25487600 1.35886700 0.79986200
O 1.58342400 0.60707900 1.41261000
O 0.89631300 2.09139100 -1.08595700
C -0.05292300 2.35815100 3.54488800
H 0.45284200 1.95716200 4.42697800
H 0.45632900 3.28248300 3.25857000
H -1.06909800 2.63157600 3.84204100
C 4.38221200 1.23059500 2.38605000
H 3.95846400 1.60241000 3.32412000
H 4.53750900 0.15740500 2.53317100
H 5.36857800 1.68228100 2.28045200
C -2.10820700 3.11872700 -1.60025000
H -3.03422600 2.60586400 -1.89301200
H -2.39948400 3.79055700 -0.78463700
Al -0.07461700 -0.93848800 -2.69510400
O 1.09442200 -2.06927100 0.23842400
C -0.28936100 -0.53696700 -4.58475400
H -1.30927400 -0.19679000 -4.78442600
H 0.38302200 0.28018900 -4.86540600
H -0.07925700 -1.37673500 -5.24680700
Al 1.33692900 -1.17635500 1.77863100
O -1.80555700 -1.83465700 0.38787200
C 2.58685300 -1.94631200 3.06452900
H 3.58625500 -1.95906400 2.61630300
H 2.35200400 -3.00000000 3.25877200
H 2.78381800 1.01123300 -4.43583900
C 2.62189900 1.81408500 -3.71281600
Al 2.15721400 1.09534300 -1.95869400
H 1.85020200 2.47472600 -4.11297900
H 3.54549500 2.39723400 -3.66726300
O 1.58568700 -0.63298600 -2.02573600
O 3.45839400 0.97080300 -0.70648200
Al 2.29572500 -2.03858300 -1.12575700
C 2.34756800 -3.73461700 -2.12794400
H 1.33111700 -4.10393500 -2.31460200
H 2.79037900 -4.49399100 -1.46901600
Al -0.45930100 -2.91566700 -0.21371400
O -0.68020300 -2.50972000 -1.97739100
C -0.36973100 -4.70373400 0.54374200
H 0.10762200 -4.65050400 1.52843800
H -1.33511300 -5.19215100 0.66813900
H 0.25751500 -5.35458600 -0.07302000
C -2.10690900 -3.04479200 3.37535400
Al -1.88163700 -1.50543800 2.18416200
H -2.52141500 -3.89849000 2.82896100
H -1.10160000 -3.36086400 3.69163300
O -0.30036800 -0.69633900 2.40985800
H -4.39537600 2.76788800 2.71762500
C -3.82136000 2.90179300 1.79774800
Al -3.01799700 1.24107900 1.20052500
H -3.05227900 3.65421300 1.99074800
H -4.50059000 3.31750400 1.04993300
O -3.60758000 0.39079900 -0.32152800
H 3.25670200 4.36129200 -2.20480500
C 2.25721600 4.74126900 -1.97402200
Al 1.39935200 3.77172200 -0.49123900
H 2.34841600 5.81624700 -1.79770100
H 1.66905200 4.62438200 -2.88932300
O 2.70490600 3.27863100 0.73450200
C -0.06185000 4.60893700 0.54874700
H 0.34191600 5.21904400 1.36380700
H -0.66761000 5.27242800 -0.07467700
H -0.75121100 3.90670100 1.02477200
O 3.93706700 -1.71715900 -0.40770100
Al 4.80925600 -0.20387700 -1.08114200
C 6.50740400 0.19745800 -0.17273500
C 4.94742200 -0.45655900 -3.03309100
H 7.25076700 -0.58532400 -0.35215500
H 6.91318500 1.10275100 -0.63820800
H 6.47153400 0.37559700 0.90140000
H 5.17411200 0.48366800 -3.54320800
H 5.77288300 -1.13768900 -3.26566600
H 4.05717000 -0.86641900 -3.51822800
H -5.50054700 2.57929500 -2.00117400
C -6.16966100 2.15669800 -1.24500000
Al -5.41891000 0.49015800 -0.53037400
H -6.20348800 2.90046700 -0.43713100
O -3.15689500 -0.21804300 2.28824200
C -6.22434600 -1.23717100 -1.30310700
H -6.83741200 -1.24810300 -0.39113900
H -6.97627500 -1.18166600 -2.09747600
H -5.82173700 -2.25744000 -1.27221700
H -4.85883200 -0.17608300 4.71183200
C -5.77154800 -0.27195100 4.10906500
Al -4.88362500 -0.81481400 2.36614200
H -6.32700300 0.62382700 4.42463600
H -6.33263100 -1.12269200 4.50157000
O -5.76201200 0.33255500 1.25058200
C -5.04941500 -2.65932800 1.72108300
H -4.78655100 -3.42729700 2.44976000
H -6.08670600 -2.84136600 1.42301900
H -4.42981300 -2.83786500 0.83366900
Al 4.79446800 -3.11061900 0.33369100
C 3.66355100 -4.50531200 1.10279700
H 3.90220500 -4.66932300 2.15617800
H 2.59945200 -4.25993100 1.04628900
H 3.80368100 -5.45705400 0.58264800
Al -2.22813100 -3.24972000 -2.74896800
C -2.14433000 -3.33416600 -4.70802500
H -2.39980800 -2.39377400 -5.20339100
H -1.15021700 -3.61901300 -5.06383300
H -2.84216900 -4.09424000 -5.07005200
C -2.81176200 -4.81606700 -1.71677600
H -3.68434000 -5.24427700 -2.22116200
H -2.06614800 -5.61143700 -1.64667800
H -3.12602800 -4.56967500 -0.69832800
Al -7.07246300 0.83848400 2.38123600
C -8.57992100 -0.40903800 2.43807700
H -8.30833000 -1.40410000 2.07364200
H -8.94939500 -0.53155900 3.46000600
H -9.42179900 -0.05724200 1.83640300
C -7.22879600 2.74469800 2.78706500
H -8.27093600 3.00189800 2.99326300
H -6.63907300 3.05628500 3.65224800
H -6.89822000 3.35843400 1.94558500
Al 3.87884200 4.46630700 1.37263700
C 4.20458000 4.45366300 3.29602000
H 3.36122700 4.00883100 3.83088000
H 5.09301200 3.87768900 3.56339600
H 4.34074600 5.46552300 3.68353300
C 3.32130100 6.42125000 0.86241700
C 5.52812500 4.02682500 0.11649700
Al 5.32117800 6.16152000 0.02841100
H 5.12173900 3.57879400 -0.79343800
H 6.56013200 4.32823000 -0.10679100
H 5.70595200 3.20684000 0.82365900
H 3.45467600 7.05049900 1.74310500
H 2.28352200 6.06412100 0.88919800
H 3.27724600 7.07978100 -0.01458600
C 6.44512800 6.95844300 1.42089100
H 7.50360900 6.92301900 1.14983200
H 6.19354100 8.00994300 1.58319300
H 6.33837200 6.44828400 2.38189600
C 5.41843100 6.65390500 -1.85733400
H 5.15770800 7.70674800 -1.99789300
H 6.44194100 6.53432400 -2.22368000
H 4.76494500 6.06743800 -2.50345200
Al -4.75155600 -1.29218600 -3.05246100
C -4.54532800 0.52220500 -3.76383500
H -3.88620200 1.15097200 -3.15988200
H -4.07399400 0.43102900 -4.74880800
H -5.48411800 1.06228200 -3.90547500
C -5.53837400 -2.76886100 -4.06382700
H -5.42837700 -3.72747600 -3.54769800
H -6.60688400 -2.61888600 -4.23933100
H -5.06353200 -2.87272500 -5.04225000
O -3.25736500 -1.79811000 -2.18171600
C 5.97219800 -3.80129300 -1.27469300
C 6.16940400 -2.43995300 1.75757500
Al 7.33703200 -3.65349300 0.37947700
H 6.14773200 -2.97240200 -1.96298300
H 5.03865100 -4.28515700 -1.58930100
H 6.70355200 -4.58058400 -1.52758100
H 5.58911400 -1.51067800 1.79137600
H 7.18285800 -2.02871600 1.85968500
H 5.95451900 -3.00282500 2.66717700
C 7.40755500 -5.36610400 1.32409500
H 6.40877200 -5.75448200 1.54112900
H 7.93606700 -6.12781100 0.74514400
H 7.93051600 -5.27121600 2.27947200
C 8.89415900 -2.72288500 -0.35596700
H 8.66840000 -2.17382700 -1.27267900
H 9.33054200 -2.00895600 0.34710200
H 9.67558900 -3.44836400 -0.59791100
C -1.62194100 3.94188900 -2.80169000
C -2.69569900 4.91639500 -3.28336600
C -1.18930300 3.02406600 -3.94392000
H -0.74901500 4.53141900 -2.49316800
H -3.00680300 5.58434400 -2.47784600
H -2.34375300 5.52582300 -4.11909700
H -3.57767900 4.36062800 -3.61641700
H -0.37241100 2.36143800 -3.64121300
H -2.02473700 2.39304100 -4.26151300
H -0.84302100 3.59010600 -4.81152300
C -7.58776400 2.02327900 -1.82217700
C -8.06991700 3.33583200 -2.43803900
C -8.56608500 1.55777800 -0.74334800
H -7.57794200 1.26579900 -2.61603400
H -7.38918100 3.66886600 -3.22350200
H -9.06907100 3.23723100 -2.86897400
H -8.10527600 4.11703600 -1.67350900
H -8.30776500 0.56695900 -0.35569700
H -8.56390100 2.26355400 0.09543800
H -9.58936300 1.49608700 -1.11897700
C -2.93761400 -2.78513300 4.64509400
C -2.34357200 -1.65920600 5.49014700
C -3.08497800 -4.05241600 5.48671600
H -3.95034700 -2.48196300 4.35185800
H -2.22500200 -0.73269800 4.91807600
H -2.97383300 -1.43926900 6.35487900
H -1.35713800 -1.94698800 5.86121300
H -3.55046800 -4.85301900 4.90892300
H -2.10051500 -4.40178300 5.80985300
H -3.69122700 -3.87504400 6.37825100
C 2.64817900 -1.18864000 4.40420800
C 3.92484500 -1.52766000 5.17156400
C 1.41430100 -1.49283500 5.25031500
H 2.65856900 -0.10968400 4.20660000
H 4.81215600 -1.24878500 4.59763200
H 3.96718400 -1.00918600 6.13219900
H 3.97071400 -2.60382400 5.36343900
H 0.49845100 -1.23346300 4.71725800
H 1.37409500 -2.56042900 5.48838000
H 1.43087800 -0.93905000 6.19153500
C 3.09428800 -3.73054300 -3.47645300
C 2.31552900 -2.94052400 -4.52496800
C 3.34268200 -5.15509600 -3.97177800
H 4.06892100 -3.24233800 -3.35586200
H 2.21147400 -1.88890800 -4.24906100
H 2.80661300 -2.97696700 -5.49937200
H 1.31006700 -3.35881000 -4.63849100
H 3.92684700 -5.73098500 -3.24956400
H 2.39004900 -5.67316700 -4.11288900
H 3.87758400 -5.16183600 -4.92415100
228
Table S2 Entry 6
Al 0.00271700 1.34214500 1.72798700
Al 3.08306100 1.53614300 0.57265500
Al -0.86126000 1.53373100 -1.34732400
Al -2.47746700 -0.99404000 -0.93873500
O -1.13422200 -0.18730400 -1.79929400
O -1.24883000 1.40554700 0.43824100
O 1.60219100 0.71429300 1.14304000
O 0.90878300 1.82572000 -1.52884500
C 0.10852600 2.95139500 2.83376500
H 0.92869800 3.55292600 2.41585800
H -0.79118900 3.56572500 2.69412600
C 4.39089900 1.44461200 2.03371300
H 3.96069900 1.95680600 2.90057200
H 4.52279900 0.40213200 2.34017400
H 5.38681000 1.85957100 1.87926100
C -2.07003400 2.80544300 -2.21980900
H -3.01159100 2.27968700 -2.42523200
H -2.33974800 3.61499700 -1.53316700
Al -0.10264400 -1.40055200 -2.66770900
O 1.06667600 -2.08442000 0.41153200
C -0.31741000 -1.30044100 -4.59735800
H -1.33155100 -0.97597400 -4.84699100
H 0.36980200 -0.55481400 -5.00950700
H -0.12926900 -2.24148100 -5.11387000
Al 1.32263700 -0.97109500 1.79907400
O -1.80773700 -1.79513900 0.52498900
C 2.54566900 -1.58224100 3.19290700
H 3.54466000 -1.69629200 2.75767300
H 2.27397500 -2.58839400 3.53594600
H 2.76538400 0.22963600 -4.68756200
C 2.61019900 1.13472600 -4.09577600
Al 2.15409800 0.69662300 -2.24907500
H 1.83731600 1.72823600 -4.58830000
H 3.53524900 1.71511800 -4.14620000
O 1.56298900 -1.01517100 -2.05179100
O 3.46846600 0.75278100 -1.00400700
Al 2.26157200 -2.27271700 -0.94687900
C 2.29370300 -4.10262100 -1.67859400
H 1.27465800 -4.48922500 -1.80581700
H 2.73284900 -4.75628000 -0.91263700
Al -0.49024600 -2.98065800 0.08449300
O -0.72234700 -2.83675200 -1.71831800
C -0.39383100 -4.65456300 1.06902500
H 0.07860700 -4.47297200 2.04049300
H -1.35377200 -5.13521600 1.25051300
H 0.24310400 -5.37028300 0.53985700
C -2.03430700 -2.62774000 3.59689300
Al -1.87001400 -1.20454500 2.25500500
H -2.31669900 -3.55907700 3.09278700
H -1.01834600 -2.80748200 3.98137700
O -0.29788700 -0.34738500 2.35964500
H -3.83715800 3.24476000 2.36014300
C -3.76107600 3.10292400 1.27785300
Al -3.00501400 1.35990500 0.88626800
H -3.12206100 3.89953700 0.88919500
H -4.76020400 3.24449600 0.86386300
O -3.61125600 0.30733500 -0.49502900
H 3.33329900 3.86975800 -2.94955200
C 2.33316300 4.28793100 -2.80166500
Al 1.44280600 3.56882300 -1.19984900
H 2.43286600 5.37664200 -2.78814100
H 1.76228800 4.03775000 -3.70068500
O 2.73943700 3.24914900 0.09224400
C -0.00993300 4.57710800 -0.31170400
H 0.39082100 5.27247100 0.43331800
H -0.57897600 5.17111900 -1.03263200
H -0.73169400 3.96029900 0.22960000
O 3.91174900 -1.86543000 -0.29493500
Al 4.79961200 -0.48587700 -1.19790000
C 6.50200500 0.02867100 -0.35707300
C 4.92478200 -1.03245900 -3.08908000
H 7.24062500 -0.77623100 -0.41971700
H 6.91441100 0.85533800 -0.94643800
H 6.46462000 0.36031300 0.68004300
H 5.16495900 -0.18164400 -3.73272800
H 5.73645000 -1.75558900 -3.22105200
H 4.02424900 -1.49227500 -3.50545400
H -5.44965300 2.28718000 -2.43471800
C -6.13574000 1.97583100 -1.64029900
Al -5.42280500 0.39589400 -0.72023700
H -6.15875300 2.81562900 -0.93163600
O -3.15783200 0.06791800 2.17426700
C -6.27351700 -1.39043000 -1.28109300
H -6.86590500 -1.29623400 -0.36037200
H -7.03179700 -1.37570700 -2.07092700
H -5.91680600 -2.42107500 -1.15917100
H -4.93754300 0.13821600 4.60260400
C -5.82521900 0.05199400 3.96273000
Al -4.87093500 -0.56583000 2.28153300
H -6.36049900 0.97602000 4.22761200
H -6.42556700 -0.77077800 4.35662100
O -5.76404500 0.45972500 1.06764800
C -4.97154600 -2.45634300 1.76915900
H -4.54002100 -3.16674200 2.47487000
H -6.02227900 -2.73340300 1.63465100
H -4.47464900 -2.62827600 0.80676600
Al 4.75633000 -3.13944700 0.64841300
C 3.61403100 -4.39085900 1.62048100
H 3.85532100 -4.39863900 2.68598300
H 2.55258500 -4.14393300 1.53081500
H 3.74099100 -5.41111100 1.24767000
Al -2.28592800 -3.66586100 -2.35754000
C -2.21254600 -4.05415800 -4.27987700
H -2.44464200 -3.19594800 -4.91577800
H -1.22625100 -4.41575100 -4.58442400
H -2.93025300 -4.84303700 -4.52112900
C -2.89034200 -5.04415400 -1.09490100
H -3.78964500 -5.50786700 -1.51419700
H -2.16952900 -5.84784700 -0.92833400
H -3.17081000 -4.64352900 -0.11632600
Al -7.06432500 1.07281600 2.15459800
C -8.62180800 -0.10787900 2.26017200
H -8.38724000 -1.12931500 1.94576200
H -9.00128000 -0.16660100 3.28405100
H -9.44587400 0.24609400 1.63579100
C -7.12608200 2.99923600 2.46724300
H -7.98783600 3.26381800 3.08537900
H -6.22964300 3.37841400 2.96126200
H -7.22383400 3.55038900 1.52745700
Al 3.90955500 4.51176100 0.57032000
C 4.20732800 4.76210200 2.48233700
H 3.37974200 4.34218200 3.06022100
H 5.11943700 4.27000600 2.82717200
H 4.28578800 5.81979100 2.74254400
C 3.37208900 6.37329600 -0.22413800
C 5.57729300 3.88868100 -0.58033000
Al 5.38294600 5.98819600 -0.98096600
H 5.17845500 3.30953500 -1.41664900
H 6.61184900 4.15187900 -0.83784000
H 5.74725500 3.18514300 0.24440300
H 3.50249400 7.12799400 0.55232500
H 2.33195900 6.02943200 -0.14976000
H 3.33767600 6.89023200 -1.19161800
C 6.48870600 6.97372900 0.30079800
H 7.55213500 6.89057100 0.06163200
H 6.24492700 8.03948100 0.30102400
H 6.35601500 6.61160000 1.32391400
C 5.50421200 6.20071700 -2.91681800
H 5.24039700 7.21975700 -3.21370200
H 6.53254100 6.03474400 -3.24993500
H 4.86101700 5.52160600 -3.47701400
Al -4.76875400 -1.72951200 -2.96698700
C -4.53527100 -0.03208000 -3.91824800
H -3.85666600 0.65605700 -3.40834700
H -4.08025000 -0.25861500 -4.88874400
H -5.46644200 0.50365000 -4.11648800
C -5.57171900 -3.31944700 -3.77499300
H -5.44461900 -4.20874400 -3.14989500
H -6.64516600 -3.19267700 -3.93857000
H -5.12184400 -3.54113300 -4.74546900
O -3.29367500 -2.13138400 -2.01260400
C 5.92845200 -4.07727300 -0.83302100
C 6.13529500 -2.27568800 1.96018700
Al 7.29315800 -3.69246400 0.78367700
H 6.11384300 -3.36641500 -1.64032800
H 4.99000300 -4.59383700 -1.07224300
H 6.65133300 -4.89412200 -0.96061500
H 5.54981300 -1.35421000 1.86021100
H 7.14690300 -1.84934100 1.99438400
H 5.92557500 -2.69909400 2.94358400
C 7.34521200 -5.24429800 1.97538600
H 6.34220900 -5.58536500 2.24580900
H 7.86650300 -6.08989700 1.51941500
H 7.86803800 -5.01157300 2.90693100
C 8.86212200 -2.89876400 -0.07696200
H 8.64860700 -2.50694200 -1.07379700
H 9.29331700 -2.07996100 0.50445900
H 9.64322500 -3.65577700 -0.18758400
C -1.55869900 3.39848000 -3.54094400
C -2.59711600 4.31941900 -4.17973800
C -1.16692800 2.28851700 -4.51478800
H -0.66278400 3.99774000 -3.33277900
H -2.87741100 5.12466700 -3.49800800
H -2.22714600 4.76567700 -5.10585600
H -3.50160400 3.75002100 -4.41500900
H -0.38318900 1.64579100 -4.10196700
H -2.03020500 1.65304600 -4.73327600
H -0.79306700 2.68955900 -5.45951100
C -7.55002300 1.80185200 -2.21573500
C -8.00191200 3.04363000 -2.98286200
C -8.54855800 1.47685800 -1.10472500
H -7.54487100 0.95960300 -2.91898100
H -7.30607800 3.27500000 -3.79127400
H -8.99725100 2.91238800 -3.41394500
H -8.03333900 3.90704500 -2.31235800
H -8.31078100 0.53419500 -0.60171100
H -8.54519300 2.27282700 -0.35139400
H -9.56815800 1.38837200 -1.48507200
C -2.95382900 -2.40307900 4.80953300
C -2.57446200 -1.13698600 5.57276300
C -2.93968600 -3.61067500 5.74635900
H -3.98559700 -2.28183300 4.45574600
H -2.66649900 -0.24780500 4.94400200
H -3.21060400 -0.99253400 6.44916300
H -1.53702000 -1.19241800 5.91530400
H -3.23156000 -4.51989800 5.21784300
H -1.93188800 -3.76298700 6.14280100
H -3.61827100 -3.47166200 6.59118400
C 2.63495400 -0.64131500 4.40858500
C 3.90373700 -0.90204700 5.21844400
C 1.39619900 -0.77757100 5.29161300
H 2.68107400 0.39509200 4.05323700
H 4.79630100 -0.73132800 4.61118800
H 3.96213700 -0.25265900 6.09502000
H 3.92166300 -1.94057900 5.56210000
H 0.48288800 -0.59524100 4.72230400
H 1.33889800 -1.78903400 5.70583400
H 1.42260700 -0.07219500 6.12569900
C 3.03840400 -4.30841400 -3.01247600
C 2.26220100 -3.68368300 -4.16882800
C 3.27870800 -5.79314500 -3.28517700
H 4.01574100 -3.81275000 -2.96821600
H 2.16290300 -2.60192700 -4.05615800
H 2.75197100 -3.87028300 -5.12655900
H 1.25472800 -4.10977600 -4.21663800
H 3.85906600 -6.25637000 -2.48324400
H 2.32312100 -6.32116100 -3.34742300
H 3.81393500 -5.94739400 -4.22483200
C 0.33102700 2.73323800 4.33798500
C -0.88142200 2.03747100 4.94934900
C 0.60860800 4.04902500 5.06350400
H 1.20106000 2.07913300 4.48032900
H -1.07759600 1.08847000 4.44820400
H -0.74144700 1.82816400 6.01220000
H -1.77072200 2.66667800 4.84080800
H 1.49037900 4.54774300 4.65713100
H -0.24212700 4.72599500 4.94521800
H 0.76934100 3.89085100 6.13247700
237
Table S2 Entry 7
Al -0.21968800 -1.98941300 1.33758000
Al -3.25980700 -1.63949000 0.09962100
Al 0.75185300 -1.30390100 -1.63742600
Al 2.47786800 0.88796300 -0.45531600
O 1.13075300 0.45276600 -1.54641900
O 1.07365900 -1.73898900 0.11309100
O -1.76258500 -1.12254800 0.92928300
O -1.02172700 -1.41285700 -1.94135500
C -0.45429100 -3.84645700 1.90418800
H -1.27468100 -4.24666300 1.29079600
H 0.42437700 -4.44229600 1.62250600
C -4.62372300 -1.91874900 1.48329300
H -4.25870500 -2.69547700 2.16327000
H -4.72083500 -1.01305500 2.09049600
H -5.62991400 -2.20748000 1.17927100
C 1.95303100 -2.33065800 -2.79838500
H 2.90661000 -1.78631700 -2.82254100
H 2.18975300 -3.29892600 -2.34270600
Al 0.19258300 1.92506100 -2.03590800
O -1.05515600 1.73303700 1.08848600
C 0.47654500 2.33522000 -3.91457700
H 1.53735400 2.25576100 -4.16811900
H -0.05305000 1.59453400 -4.52258500
H 0.13000600 3.31910900 -4.22821400
Al -1.42466700 0.27139900 2.06655400
O 1.79371600 1.24537000 1.16762400
C -2.67560100 0.51309500 3.54597000
H -3.64613500 0.81411600 3.13615800
H -2.36818100 1.35257900 4.18199700
H -2.62657900 1.17221500 -4.51104100
C -2.60610600 0.12196500 -4.20967700
Al -2.18246200 -0.04786900 -2.31150800
H -1.89461300 -0.39749200 -4.85396400
H -3.59306700 -0.29431600 -4.42832200
O -1.51248800 1.48658600 -1.59403400
O -3.54260800 -0.38852800 -1.16645400
Al -2.18173400 2.39838800 -0.17556800
C -2.07427900 4.36338100 -0.30183100
H -1.02790200 4.69329600 -0.26997800
H -2.51119100 4.77687200 0.61731600
Al 0.55774900 2.58492100 1.07499500
O 0.84262900 2.97437200 -0.68427800
C 0.54447300 3.88634600 2.51880400
H 0.02278600 3.45918100 3.38209100
H 1.53357900 4.19954300 2.85037600
H -0.01029200 4.78336200 2.22741900
C 1.95913900 1.09987100 4.35462300
Al 1.76018300 0.16222500 2.64147300
H 2.32790100 2.11422800 4.16476200
H 0.94195100 1.23546700 4.75372300
O 0.14012900 -0.58572200 2.45206100
H 3.60361500 -4.17546100 1.45910300
C 3.47580100 -3.75316500 0.45804200
Al 2.81302200 -1.93440200 0.58432700
H 2.77074700 -4.39194500 -0.07935900
H 4.44087800 -3.82441700 -0.04586600
O 3.52512500 -0.55199800 -0.40003600
H -3.41040600 -2.73062000 -4.02805500
C -2.47244700 -3.28795700 -3.94792100
Al -1.64895200 -3.14127100 -2.16682900
H -2.67541900 -4.31757600 -4.25378000
H -1.80141800 -2.86531200 -4.70243500
O -2.98926900 -3.14024600 -0.88088900
C -0.29091600 -4.45231600 -1.57241400
H -0.76234400 -5.31285600 -1.08600200
H 0.28845900 -4.83777500 -2.41603300
H 0.42836400 -4.06928900 -0.84432300
O -3.87461200 1.92056200 0.28961300
Al -4.79704900 0.93209600 -1.00592300
C -6.55667700 0.29014000 -0.40422200
C -4.81517800 2.04061600 -2.63814200
H -7.25280500 1.11856400 -0.24221300
H -6.98122500 -0.29683400 -1.22652400
H -6.58128100 -0.33802500 0.48563300
H -5.06999900 1.45097500 -3.52277600
H -5.58271500 2.81754200 -2.55678300
H -3.87555500 2.55201500 -2.86626400
H 5.33334200 -1.93181200 -2.82445700
C 6.00322500 -1.92997000 -1.95831700
Al 5.33580300 -0.67795100 -0.60285400
H 5.95506000 -2.95015900 -1.55247800
O 2.98075000 -1.10417800 2.20653300
C 6.29872100 1.13823900 -0.56190400
H 6.86060800 0.71803800 0.28391500
H 7.07868400 1.33321200 -1.30557700
H 5.99101500 2.09358400 -0.11871200
H 4.65435700 -2.04835100 4.52309100
C 5.57064800 -1.82031000 3.96332300
Al 4.72135000 -0.65023100 2.53934200
H 6.04718400 -2.81170300 3.93488400
H 6.19610800 -1.20113200 4.60977700
O 5.60037700 -1.31132300 1.08380400
C 4.95200600 1.29512000 2.64300700
H 4.56610400 1.77185600 3.54448300
H 6.01991600 1.53001900 2.58669100
H 4.47328100 1.79573800 1.79274600
Al -4.68562600 2.90669000 1.55290700
C -3.52373800 3.72676900 2.89213600
H -3.80810800 3.42078800 3.90159600
H -2.47294800 3.45674800 2.75576300
H -3.58519200 4.81786600 2.85023600
Al 2.45628600 3.87319400 -1.02815800
C 2.47383000 4.77806500 -2.78375700
H 3.03525500 4.17026600 -3.50595100
H 1.46289100 4.83970900 -3.20359600
C 3.08716800 4.81295700 0.58093000
H 3.95809700 5.41686700 0.30299400
H 2.35939700 5.49716400 1.02218700
H 3.41426900 4.12869300 1.36996200
Al 6.82993100 -2.30184700 1.95247200
C 8.43149000 -1.29609200 2.45772700
H 8.25364300 -0.21656800 2.47414400
H 8.77362500 -1.57974300 3.45687700
H 9.26306500 -1.48098900 1.77321000
C 6.80152700 -4.22948800 1.64174300
H 7.66156300 -4.71029900 2.11474900
H 5.89834100 -4.71166800 2.01990200
H 6.85334400 -4.45633900 0.57298000
Al -4.24704600 -4.40906000 -0.84776300
C -4.65354500 -5.21093000 0.88369900
H -3.83145700 -5.04896800 1.58591800
H -5.55037300 -4.78530300 1.33903800
H -4.80644500 -6.28902600 0.80084100
C -3.76749100 -5.97654700 -2.15223800
C -5.81169400 -3.35513800 -1.81137400
Al -5.70962400 -5.24368200 -2.82744400
H -5.34024200 -2.58545400 -2.42735100
H -6.84704600 -3.45887300 -2.16204900
H -5.97661200 -2.91373200 -0.82014200
H -3.98044300 -6.91844000 -1.64543100
H -2.71578800 -5.74205100 -1.94074800
H -3.70905800 -6.18145600 -3.22878400
C -6.93533500 -6.49665800 -1.95294600
H -7.97847200 -6.26604500 -2.18463400
H -6.75612200 -7.52406400 -2.28091400
H -6.83287200 -6.48220300 -0.86447600
C -5.73537000 -4.84031500 -4.73629100
H -5.47826600 -5.72359500 -5.32768600
H -6.74159600 -4.54101200 -5.04274800
H -5.05003400 -4.04364900 -5.02680500
Al 4.88796000 2.08158600 -2.09297700
C 4.61046300 0.79059500 -3.54145900
H 3.87415200 0.02216100 -3.29117400
H 4.20868800 1.33855900 -4.40085500
H 5.51855600 0.28503300 -3.87765800
C 5.80674600 3.79687300 -2.30472500
H 5.68676500 4.43018300 -1.41948600
H 6.88100200 3.66809400 -2.46085400
H 5.42322300 4.36228600 -3.15760700
O 3.38642900 2.25050500 -1.11055700
C -5.72981000 4.32950400 0.39815600
C -6.17032400 1.77915300 2.49728700
Al -7.19334500 3.55667500 1.77147500
H -5.90904900 3.91394400 -0.59495800
H -4.75576800 4.83410000 0.36179000
H -6.40365200 5.19003100 0.50563600
H -5.63076300 0.89447100 2.13913100
H -7.20387100 1.42952000 2.37132100
H -5.98533900 1.87231300 3.56846700
C -7.22936300 4.67232200 3.37919000
H -6.22580300 4.84834600 3.77603500
H -7.68083200 5.64889700 3.18634800
H -7.81262100 4.20253200 4.17564700
C -8.75160200 3.16498900 0.65344000
H -8.50208000 3.06831900 -0.40541600
H -9.26305900 2.24538100 0.94865000
H -9.47991100 3.97574500 0.74130300
C 1.49623600 -2.54146800 -4.24893800
C 2.58084200 -3.22423600 -5.08090900
C 1.09662100 -1.21175000 -4.88499300
H 0.61322100 -3.19318500 -4.24734500
H 2.87565800 -4.17572400 -4.63421000
H 2.24743900 -3.41267700 -6.10412400
H 3.46911500 -2.58642500 -5.12573700
H 0.25425800 -0.75730400 -4.35527000
H 1.93119000 -0.50465300 -4.85019600
H 0.79693300 -1.33194100 -5.92853400
C 7.44575200 -1.67031600 -2.41988100
C 7.86070400 -2.62985000 -3.53425300
C 8.41709500 -1.77675700 -1.24418700
H 7.51129300 -0.64975300 -2.81731400
H 7.18492300 -2.54888500 -4.38752000
H 8.87730600 -2.43075500 -3.88154700
H 7.82082200 -3.66162600 -3.17387300
H 8.21153400 -1.02780900 -0.47279700
H 8.34235900 -2.76790900 -0.78267400
H 9.45362500 -1.63697000 -1.55744600
C 2.80599700 0.44692100 5.46078700
C 2.31528700 -0.96115300 5.78598600
C 2.82453200 1.30698100 6.72419100
H 3.84316700 0.36423100 5.11192200
H 2.38643200 -1.61984400 4.91676400
H 2.89812500 -1.41106900 6.59312800
H 1.26732100 -0.93978900 6.09903900
H 3.19534100 2.31077000 6.50940500
H 1.81132500 1.40311300 7.12443100
H 3.45466000 0.86684800 7.50055500
C -2.86880300 -0.73869800 4.42105600
C -4.15571500 -0.64950800 5.23928300
C -1.66400900 -0.95041800 5.33552400
H -2.95499100 -1.61712900 3.77042800
H -5.02905700 -0.57489400 4.58640100
H -4.28675300 -1.52458000 5.88005200
H -4.13283100 0.23927100 5.87691300
H -0.73727100 -1.00626700 4.76150300
H -1.57459200 -0.11666600 6.03890000
H -1.76053900 -1.87198900 5.91459400
C -2.72947100 5.03446800 -1.52434100
C -1.94012900 4.72864400 -2.79410900
C -2.84082300 6.54602300 -1.32703300
H -3.74214700 4.63689600 -1.66441700
H -1.94164000 3.66109600 -3.02339100
H -2.35366200 5.25087100 -3.65920900
H -0.89861600 5.04710200 -2.67369300
H -3.42662200 6.78875700 -0.43686900
H -1.84530100 6.97944600 -1.19531300
H -3.31126900 7.02974700 -2.18605000
C -0.75326900 -4.07718100 3.39314200
C 0.45300000 -3.67583600 4.23639200
C -1.13555700 -5.52990300 3.67274200
H -1.59770500 -3.44241600 3.69140600
H 0.72338800 -2.63482500 4.05477400
H 0.26069800 -3.78646300 5.30589600
H 1.31581100 -4.29879600 3.97966300
H -2.01488100 -5.82665200 3.09818600
H -0.31266000 -6.19237200 3.38989700
H -1.35083300 -5.69064800 4.73169300
C 3.05561900 6.20174100 -2.74201800
C 2.09744900 7.14391600 -2.01414200
C 3.34602700 6.73108100 -4.14590200
H 4.00221400 6.19059300 -2.18859900
H 1.89226400 6.80316200 -0.99639300
H 2.50045300 8.15682800 -1.95277800
H 1.14467400 7.19314100 -2.55042600
H 4.06250100 6.09118700 -4.66543200
H 2.42592000 6.74932900 -4.73697200
H 3.75276700 7.74498900 -4.11861100
246
Table S2 Entry 8
Al -0.31474400 -2.01339500 1.18598200
Al -3.42535300 -1.80836800 0.13003500
Al 0.42398700 -1.10063700 -1.79932300
Al 2.08296800 1.13530400 -0.58833900
O 0.69145600 0.66795400 -1.60706700
O 0.87837900 -1.63779000 -0.10438000
O -1.91686100 -1.21351000 0.88222500
O -1.35058900 -1.31065400 -2.02247200
C -0.48614300 -3.84445200 1.84643600
H -1.56885100 -4.02548400 1.90825200
H -0.10807100 -4.57916000 1.12592700
C -4.66846100 -2.27462600 1.57539200
H -4.19871000 -3.04963300 2.19022400
H -4.80101800 -1.41165200 2.23395100
H -5.66525200 -2.63253300 1.31747100
C 1.62534600 -1.96655700 -3.08531100
H 2.53500100 -1.35281600 -3.12966200
H 1.95621900 -2.93935400 -2.70252000
Al -0.36411500 2.10118500 -1.95470600
O -1.39325000 1.66052600 1.21405300
C -0.21304800 2.63600400 -3.81711600
H 0.83661300 2.65604000 -4.12350500
H -0.71410900 1.89016700 -4.44257800
H -0.65021500 3.60507100 -4.05470000
Al -1.60954500 0.11650800 2.10227500
O 1.48980700 1.35406100 1.09365100
C -2.79711900 0.12156200 3.65081700
H -3.81958800 0.31393400 3.30894900
H -2.56650000 0.94625900 4.33509700
H -3.27279300 1.32155900 -4.31139100
C -3.16385100 0.25783600 -4.08592200
Al -2.61774400 -0.00677800 -2.23051200
H -2.45814600 -0.16525900 -4.80306900
H -4.13168000 -0.21250700 -4.27918100
O -2.00750000 1.52282100 -1.44804200
O -3.88134900 -0.51596000 -1.03955400
Al -2.64332900 2.30505200 0.06011700
C -2.68036200 4.27575400 0.05565700
H -1.65767300 4.67511800 0.05503900
H -3.09068100 4.59932800 1.02191500
Al 0.16286500 2.60854700 1.16157200
O 0.30006200 3.11748800 -0.58418800
C 0.18297800 3.79459100 2.70133000
H -0.26315000 3.27532100 3.55660600
H 1.17817500 4.12509500 2.99641200
H -0.42644500 4.68515400 2.52158300
C 1.93697700 0.93663000 4.26460200
Al 1.61517400 0.17604700 2.48682900
H 2.38240000 1.93282200 4.17057600
H 0.96353100 1.09777500 4.75056200
O 0.02831700 -0.64816900 2.35060900
H 3.91644500 -3.83072800 0.85720800
C 3.45921200 -3.46565600 -0.06608400
Al 2.65734000 -1.72418300 0.22814900
H 2.70435900 -4.19626200 -0.36891900
H 4.23610000 -3.45276500 -0.83357600
O 3.21516400 -0.23482500 -0.69614000
H -3.77444500 -2.65778600 -4.03538900
C -2.79953500 -3.15410900 -4.05066200
Al -1.87360500 -3.06254300 -2.31721400
H -2.95552700 -4.17218900 -4.41646000
H -2.20670000 -2.63632800 -4.81150700
O -3.11658800 -3.23228000 -0.94845000
C -0.39820600 -4.31156800 -1.88928000
H -0.78593400 -5.22165400 -1.41932000
H 0.14253200 -4.61934700 -2.78865700
H 0.34729600 -3.91963800 -1.19344300
O -4.26191300 1.66588500 0.59486500
Al -5.20104000 0.70679100 -0.71210200
C -6.87189700 -0.09453100 -0.05176900
C -5.39161000 1.91563400 -2.25990300
H -7.59998500 0.66624000 0.24508100
H -7.32579300 -0.62698200 -0.89517100
H -6.78727400 -0.80590100 0.76947300
H -5.67254000 1.36785100 -3.16346600
H -6.19401300 2.63842800 -2.07889300
H -4.49952700 2.49541600 -2.51360800
H 4.93770400 -1.30927300 -3.29846100
C 5.68473900 -1.29747900 -2.49786700
Al 5.01583300 -0.22119100 -0.99936500
H 5.78052800 -2.34357500 -2.17514700
O 2.86871300 -0.98716800 1.88601800
C 5.83476300 1.65880400 -0.84597100
H 6.49462700 1.19631500 -0.09822500
H 6.54632100 2.01875900 -1.59673700
H 5.46529200 2.51774000 -0.27255500
H 4.59948100 -2.44831800 3.74551400
C 5.49853500 -1.94446900 3.36651000
Al 4.61427400 -0.54641800 2.19024100
H 6.16318400 -2.79951000 3.16822600
H 5.96022900 -1.41989700 4.20652400
O 5.42738500 -0.96981100 0.60787300
C 4.84272800 1.36399000 2.56598200
H 4.65051800 1.65654400 3.59925800
H 5.87424300 1.64976100 2.33552800
H 4.19265300 1.98119800 1.93375400
Al -5.05409900 2.50202400 1.97321200
C -3.86474900 3.32509700 3.28645500
H -4.06123600 2.94240700 4.29058200
H -2.80872700 3.14276000 3.06982800
H -4.00606700 4.40919900 3.31567500
Al 1.82653100 4.14197100 -0.97283300
C 1.67232200 5.15113000 -2.66315000
H 2.23014200 4.63099200 -3.45345200
H 0.63597900 5.16345600 -3.02071200
C 2.49944100 5.02242600 0.65301000
H 3.30039400 5.71080700 0.36170600
H 1.75676200 5.61555500 1.19078900
H 2.93249100 4.31558100 1.36747500
Al 6.79238000 -1.93677400 1.27625700
C 8.26617400 -0.79725600 1.91713000
H 7.94428900 -0.32956200 2.85644000
H 8.42548700 0.04163900 1.22482300
C 6.97905000 -3.80208000 0.72417700
H 7.86126200 -4.25260600 1.18759300
H 6.11507800 -4.41489700 0.98497800
H 7.10811700 -3.88263900 -0.35906100
Al -4.28643000 -4.58348200 -0.92105300
C -4.53460200 -5.53021500 0.76661600
H -3.64649300 -5.43842600 1.39796500
H -5.37880800 -5.14514800 1.34205100
H -4.70770300 -6.59575600 0.60149900
C -3.79168100 -6.02865900 -2.35681400
C -5.97413100 -3.57975000 -1.71950300
Al -5.81421100 -5.38683800 -2.86624800
H -5.59096800 -2.73964000 -2.30388900
H -7.01925000 -3.73057500 -2.02092300
H -6.11014800 -3.21809400 -0.69241300
H -3.90492200 -7.01064800 -1.89611100
H -2.74586200 -5.73175400 -2.20410500
H -3.79670100 -6.16906900 -3.44536100
C -6.90468500 -6.77292000 -2.01376200
H -7.97048300 -6.61001500 -2.19450600
H -6.66442800 -7.76600700 -2.40270600
H -6.76004900 -6.80581600 -0.93065300
C -5.98781900 -4.86695000 -4.73934100
H -5.68867400 -5.68304300 -5.40313600
H -7.03336900 -4.64396300 -4.96988000
H -5.39505900 -3.99335000 -5.01141000
Al 4.30864700 2.58646400 -2.27354900
C 4.02117500 1.38228300 -3.79321100
H 3.35608200 0.54830800 -3.55337300
H 3.52075100 1.96343200 -4.57592900
H 4.93123800 0.96821200 -4.23215800
C 5.10278500 4.36980500 -2.41099300
H 5.02220900 4.92153600 -1.46868400
H 6.16481800 4.32786800 -2.66644900
H 4.61182600 4.97261100 -3.17920100
O 2.84811500 2.59372400 -1.21744700
C -6.26829200 3.91320500 0.97810800
C -6.39609700 1.21457200 2.92558500
Al -7.57677100 2.96568800 2.39562900
H -6.49253500 3.54045400 -0.02300000
H -5.33265500 4.48233800 0.90439900
H -6.98523100 4.71993900 1.18154200
H -5.85355700 0.38752900 2.45363400
H -7.42060800 0.82309100 2.86297900
H -6.12375500 1.23668700 3.98189700
C -7.56716800 3.97145100 4.07450100
H -6.55175200 4.18683900 4.41780100
H -8.08932600 4.92684500 3.97797000
H -8.06545600 3.41464900 4.87260300
C -9.18483700 2.53860800 1.36447900
H -9.00613800 2.50852900 0.28751300
H -9.62233000 1.57707100 1.64477100
H -9.94932400 3.29939200 1.54423500
C 1.09886200 -2.12854200 -4.51859700
C 2.17724700 -2.68260900 -5.44851400
C 0.57049300 -0.79798700 -5.05034600
H 0.26486000 -2.84174000 -4.50792500
H 2.56321000 -3.63387300 -5.07709000
H 1.79802800 -2.83676300 -6.46145900
H 3.01500500 -1.98043000 -5.50337700
H -0.26886000 -0.43736000 -4.44858800
H 1.35409500 -0.03463800 -5.01906500
H 0.21888500 -0.88118500 -6.08121400
C 7.04203600 -0.84867600 -3.06195000
C 7.40725900 -1.62066900 -4.32899900
C 8.13947900 -1.01403500 -2.01189700
H 6.98529900 0.21471300 -3.32592500
H 6.64333900 -1.48822600 -5.09744400
H 8.36616500 -1.29457800 -4.73878400
H 7.47734700 -2.68959000 -4.10894800
H 7.94594300 -0.41647400 -1.11421400
H 8.21041100 -2.06297900 -1.70684200
H 9.11887800 -0.71441400 -2.39051000
C 2.79645700 0.07044500 5.20370100
C 2.13775200 -1.27668300 5.49334100
C 3.10824200 0.79839000 6.51067300
H 3.75930300 -0.13399300 4.71994400
H 1.86540100 -1.80453300 4.57362600
H 2.80202100 -1.92708200 6.06715100
H 1.22383600 -1.13436700 6.07493500
H 3.63437000 1.73582400 6.32041700
H 2.17884400 1.03701400 7.03485500
H 3.72480900 0.18706100 7.17409200
C -2.76268700 -1.20645200 4.43280800
C -4.03169900 -1.40050400 5.26056300
C -1.52699100 -1.25493900 5.32735200
H -2.69563500 -2.04557600 3.72572700
H -4.91815900 -1.42658400 4.62246300
H -3.99938800 -2.33037100 5.83325200
H -4.14582100 -0.57118200 5.96500600
H -0.61837300 -1.09987300 4.74397900
H -1.58046700 -0.46684500 6.08482200
H -1.44222300 -2.21433300 5.84344400
C -3.44672100 4.97381000 -1.08391000
C -2.71386100 4.79826900 -2.41112600
C -3.64334600 6.45960500 -0.78451900
H -4.43842000 4.51783100 -1.19340400
H -2.65951200 3.74850200 -2.70702400
H -3.20914000 5.34182600 -3.21818700
H -1.68975800 5.17877600 -2.32654900
H -4.19110600 6.60705700 0.14966100
H -2.67201700 6.95125200 -0.67910000
H -4.19323700 6.96138500 -1.58391000
C 0.15073000 -4.11405900 3.22119000
C 1.67256000 -4.16363800 3.10371100
C -0.37413100 -5.41214400 3.83262600
H -0.10883800 -3.29425500 3.90250500
H 2.08158600 -3.22182500 2.72522400
H 2.14214600 -4.35742100 4.07103300
H 1.97218700 -4.95791100 2.41377100
H -1.45841200 -5.37472500 3.95758800
H -0.14100700 -6.25721300 3.17860800
H 0.07459400 -5.60549300 4.80983000
C 2.15468400 6.60845800 -2.56038900
C 1.17916200 7.43013300 -1.71850800
C 2.32128700 7.24381500 -3.94022300
H 3.13179000 6.63309600 -2.06305700
H 1.06127400 7.01262000 -0.71553300
H 1.51283500 8.46438000 -1.61290600
H 0.19411400 7.44165000 -2.19534200
H 3.04846300 6.69236500 -4.54009700
H 1.36808800 7.23008400 -4.47640300
H 2.65621900 8.28154200 -3.86863000
C 9.61181200 -1.50920900 2.13263500
C 10.61246500 -0.60889100 2.85666600
C 10.19716700 -1.97710700 0.80127600
H 9.44716300 -2.39563700 2.75849000
H 10.22452100 -0.28697400 3.82469100
H 11.56430300 -1.11878100 3.02251100
H 10.80823700 0.28658800 2.26019200
H 9.53045800 -2.67213800 0.28563300
H 10.35778900 -1.11943700 0.14107800
H 11.15733800 -2.47712800 0.94210500
255
Table S2 Entry 9
Al -0.40784700 -2.05372500 1.21319400
Al -3.50064800 -1.84042700 0.09309300
Al 0.42051900 -1.06813200 -1.73354500
Al 2.04310000 1.11287800 -0.42674200
O 0.66542300 0.69405700 -1.48205900
O 0.81660500 -1.64952100 -0.03890600
O -2.01226700 -1.26394200 0.89695300
O -1.34725700 -1.29433700 -1.99588800
C -0.53805400 -3.90158800 1.83442900
H -1.60514900 -4.15745200 1.76613200
H -0.02620500 -4.59671800 1.15956200
C -4.78657800 -2.34070500 1.48803000
H -4.32578700 -3.11743000 2.10753300
H -4.96029300 -1.49237400 2.15516600
H -5.76596100 -2.71127300 1.18433100
C 1.67146000 -1.83233200 -3.04351300
H 2.40609300 -1.04969900 -3.28882200
H 2.25349800 -2.63532500 -2.57015500
Al -0.37951400 2.13780200 -1.81309600
O -1.50351500 1.60742300 1.29713700
C -0.17291400 2.75586200 -3.64373100
H 0.85075800 3.08532000 -3.83167500
H -0.36856200 1.91954500 -4.32513800
H -0.83871400 3.57175200 -3.92499600
Al -1.74569400 0.04542200 2.14792400
O 1.39519900 1.31492600 1.24207700
C -2.98371200 0.01889500 3.65607700
H -3.99566200 0.20518500 3.28156300
H -2.78493700 0.83667200 4.35827300
H -3.14517300 1.40048600 -4.28616400
C -3.10253900 0.32910600 -4.07309700
Al -2.61227200 0.01215200 -2.21018700
H -2.41163900 -0.12504000 -4.78493400
H -4.09286200 -0.08041500 -4.28888900
O -2.03279500 1.52779600 -1.37773100
O -3.91218400 -0.52815000 -1.07110000
Al -2.72722400 2.27036100 0.12476300
C -2.78916900 4.23840900 0.14184600
H -1.77321600 4.65379300 0.14092500
H -3.20437700 4.54878900 1.11046500
Al 0.05406500 2.55918400 1.31600100
O 0.24761300 3.12181700 -0.40427400
C -0.01303100 3.73254900 2.86556300
H -0.56355600 3.23918000 3.67329400
H 0.96169500 4.02232100 3.25519800
H -0.56174600 4.64951400 2.62708100
C 1.70936500 0.88534300 4.41402200
Al 1.46295700 0.11933200 2.62641200
H 2.15423900 1.88269600 4.32748500
H 0.71653400 1.04864300 4.85865300
O -0.11126500 -0.71179300 2.42027700
H 3.77380300 -3.87379600 1.07227100
C 3.35672300 -3.51338100 0.12812500
Al 2.57701400 -1.75568500 0.38408800
H 2.59673000 -4.23297400 -0.18819600
H 4.15960400 -3.52767500 -0.61180500
O 3.17285100 -0.26252900 -0.50873200
H -3.70489100 -2.58782800 -4.08676200
C -2.74586400 -3.11503500 -4.07400000
Al -1.86488900 -3.04279500 -2.31707700
H -2.92776400 -4.13026000 -4.43608200
H -2.11686800 -2.62442100 -4.82355900
O -3.14269400 -3.24650200 -0.98747000
C -0.42157200 -4.31592100 -1.83846900
H -0.73998900 -4.95832400 -1.01059400
H -0.19172400 -4.96990100 -2.68585600
H 0.52859400 -3.87555600 -1.52748600
O -4.36099700 1.61372500 0.59287300
Al -5.25518500 0.67474000 -0.76037500
C -6.93737200 -0.15329300 -0.16411400
C -5.42523400 1.90488000 -2.29231500
H -7.68236100 0.59768100 0.11585100
H -7.35707200 -0.67862900 -1.02946800
H -6.87608200 -0.87429900 0.65036000
H -5.71405600 1.36758300 -3.19975400
H -6.21819000 2.63650800 -2.10526200
H -4.52646800 2.47431600 -2.54255100
H 4.97139600 -1.64383800 -2.88008300
C 5.71964100 -1.47067200 -2.09789800
Al 4.99578700 -0.28079200 -0.70687000
H 5.89697900 -2.45831500 -1.64902400
O 2.72552900 -1.04459500 2.06117700
C 5.80417600 1.58257500 -0.53953000
H 6.46255700 1.22572600 0.26491100
H 6.51508100 1.92192900 -1.30159500
H 5.36924300 2.46025400 -0.04000200
H 4.37829400 -2.50837500 4.04023700
C 5.28847200 -2.01693000 3.67142400
Al 4.45552900 -0.61776700 2.46420500
H 5.93783200 -2.88335200 3.46920000
H 5.75107300 -1.50602300 4.51911100
O 5.32018800 -1.03861800 0.91544900
C 4.68216800 1.29318200 2.84172400
H 4.44102900 1.60332500 3.85929800
H 5.72848100 1.56162900 2.66165400
H 4.07768400 1.91289200 2.16816000
Al -5.20163700 2.41633300 1.96349900
C -4.05453400 3.21981800 3.32507900
H -4.27627500 2.81830000 4.31647600
H -2.99240400 3.04569200 3.13350400
H -4.20116800 4.30266800 3.36956700
Al 1.80988100 4.12290600 -0.67402700
C 1.65216300 5.43360300 -2.13672400
H 2.51881100 5.37286600 -2.80372700
H 0.77563800 5.25369100 -2.77154100
C 2.54464700 4.74583400 1.04514800
H 3.50585700 5.22870500 0.83568200
H 1.93232500 5.48329800 1.56860700
H 2.75537500 3.93491400 1.74872700
Al 6.66645500 -2.00902700 1.60694800
C 8.11650700 -0.86963900 2.29642200
H 7.74875700 -0.36907700 3.20135700
H 8.32002700 -0.05561700 1.58614000
C 6.87574400 -3.87580000 1.07012400
H 7.65749900 -4.35574100 1.66619200
H 5.96270100 -4.46218200 1.17889000
H 7.18168400 -3.95293000 0.02269300
Al -4.24024400 -4.65525200 -0.98034400
C -4.51563700 -5.60359500 0.70197700
H -3.65326800 -5.48913100 1.36431000
H -5.38965600 -5.24122600 1.24685500
H -4.65400300 -6.67356700 0.53212000
C -3.59709600 -6.08253400 -2.37570500
C -5.94554900 -3.75795500 -1.85489200
Al -5.62234100 -5.55273700 -2.99123100
H -5.58791900 -2.90125000 -2.43084400
H -6.96556100 -3.97448000 -2.19883700
H -6.14491800 -3.39945700 -0.83691500
H -3.70352800 -7.07533900 -1.93675100
H -2.57945300 -5.74925400 -2.12891000
H -3.50789600 -6.20294700 -3.46244800
C -6.67790800 -7.00170800 -2.20163600
H -7.74081800 -6.89530100 -2.43386200
H -6.36504700 -7.97722000 -2.58345800
H -6.58450500 -7.03537000 -1.11293200
C -5.73367900 -5.02452100 -4.86763600
H -5.20297900 -5.72645100 -5.51682900
H -6.77857000 -5.02758200 -5.19037500
H -5.32775600 -4.03215100 -5.06610200
Al 4.31904100 2.63369000 -2.03554100
C 4.37264800 1.42672200 -3.58582000
H 4.34988900 0.36926100 -3.30860500
H 5.35815400 1.57763300 -4.05192600
C 5.11107500 4.42630700 -2.05183900
H 4.75353100 5.06195900 -1.23671400
H 6.20023900 4.38086200 -1.96872000
H 4.88445200 4.94455900 -2.98714000
O 2.80078500 2.57711300 -1.07112000
C -6.39943000 3.84307100 0.97344100
C -6.55977200 1.09938300 2.85189300
Al -7.73947600 2.85077800 2.32943600
H -6.59217900 3.49697700 -0.04355200
H -5.46761700 4.42216200 0.94309400
H -7.12911000 4.63791000 1.17849800
H -5.99486600 0.28967000 2.37676100
H -7.57747300 0.69843600 2.75060000
H -6.31717200 1.10015200 3.91563300
C -7.78712000 3.81829900 4.03002600
H -6.78336200 4.03572800 4.40502400
H -8.31617600 4.77057900 3.94060700
H -8.30069600 3.23905400 4.80200600
C -9.31205900 2.43542900 1.24025900
H -9.10001200 2.43436100 0.16889800
H -9.74833700 1.46306400 1.48247100
H -10.08916100 3.18441900 1.41528800
C 1.06591800 -2.34590200 -4.35860000
C 2.10122700 -3.07040900 -5.21748200
C 0.42972400 -1.19328600 -5.13127600
H 0.27685700 -3.07169000 -4.13079400
H 2.51824700 -3.92595400 -4.68257500
H 1.66630400 -3.42989300 -6.15312600
H 2.92677800 -2.39823300 -5.46507300
H -0.33974700 -0.69660100 -4.53352200
H 1.18482300 -0.44607300 -5.38859600
H -0.03968600 -1.53409800 -6.05699300
C 7.04043500 -0.99726600 -2.72441600
C 7.43323500 -1.85044600 -3.92924500
C 8.15497600 -1.01748100 -1.67851100
H 6.92124900 0.03527200 -3.07376200
H 6.65941800 -1.81164600 -4.69841200
H 8.37400800 -1.51546000 -4.37274500
H 7.55265700 -2.89470100 -3.62665200
H 7.92899100 -0.37166800 -0.82303200
H 8.29474700 -2.03538200 -1.29967400
H 9.11036400 -0.68533600 -2.08995500
C 2.53362500 0.03353500 5.39692700
C 1.86460600 -1.30910600 5.68240700
C 2.79706600 0.78153700 6.70321100
H 3.51374000 -0.17808600 4.95283400
H 1.61754200 -1.84601400 4.76090300
H 2.51128600 -1.95393000 6.28205700
H 0.93478200 -1.15932200 6.23614100
H 3.33211100 1.71503400 6.51854900
H 1.84893500 1.02973700 7.18791800
H 3.38671100 0.17965500 7.39892800
C -2.96194500 -1.31854900 4.42194100
C -4.25714800 -1.53876600 5.20115900
C -1.75901900 -1.36072100 5.35993700
H -2.85833700 -2.14789700 3.70751000
H -5.11994800 -1.56834900 4.53164400
H -4.23292300 -2.47502000 5.76377600
H -4.40707500 -0.71958400 5.91074800
H -0.83304000 -1.17908800 4.81268300
H -1.85448400 -0.58628900 6.12732000
H -1.67419100 -2.32682900 5.86342800
C -3.56839700 4.92751700 -0.99511400
C -2.82692200 4.77673700 -2.32041700
C -3.80449600 6.40484600 -0.68246100
H -4.54750000 4.44806000 -1.11462700
H -2.76083100 3.73070500 -2.62507300
H -3.32396000 5.32429800 -3.12381800
H -1.80566600 5.16146000 -2.22800200
H -4.37212200 6.52801000 0.24345900
H -2.84757700 6.91741300 -0.55166100
H -4.35200500 6.90354000 -1.48549200
C -0.04115300 -4.14562600 3.27131200
C 1.48538600 -4.18836900 3.30055200
C -0.61698800 -5.43744100 3.84885000
H -0.36766600 -3.31826700 3.91320600
H 1.92469300 -3.25895200 2.92556900
H 1.86188600 -4.34533800 4.31405500
H 1.85008800 -5.00524500 2.67082000
H -1.70830400 -5.40116500 3.87537000
H -0.32464500 -6.28987600 3.22907700
H -0.25785300 -5.61738200 4.86492900
C 1.56750800 6.86296800 -1.56876700
C 0.26010800 7.06365200 -0.80333700
C 1.69459500 7.91688800 -2.66810600
H 2.39568200 7.01189800 -0.86513200
H 0.13118400 6.32455700 -0.00559700
H 0.20785400 8.05460500 -0.34748300
H -0.58747500 6.96429700 -1.48721900
H 2.64220700 7.81323700 -3.19998400
H 0.88721200 7.79771700 -3.39617800
H 1.63923300 8.93054200 -2.26334700
C 9.44197100 -1.58460800 2.60506600
C 10.41279000 -0.66733200 3.34826000
C 10.08997000 -2.10251000 1.32200900
H 9.23702700 -2.44742000 3.25161200
H 9.97865900 -0.30849100 4.28312600
H 11.34986400 -1.17850900 3.58082800
H 10.64757500 0.20502800 2.73191500
H 9.44531600 -2.81288500 0.79931200
H 10.28892000 -1.26967400 0.64071900
H 11.03872400 -2.60158400 1.52837800
C 3.29395600 1.66538500 -4.65520400
C 3.55066700 0.79163700 -5.88191200
C 3.22170700 3.13317700 -5.07052500
H 2.32294900 1.38046900 -4.22864100
H 3.61588000 -0.26173000 -5.60200600
H 2.76183300 0.89961500 -6.63057200
H 4.49995900 1.07243100 -6.34713600
H 2.94949800 3.78520200 -4.23556800
H 4.19298200 3.46718600 -5.44797900
H 2.47941700 3.28916500 -5.85591900
264
Table S2 Entry 10
Al -0.16565800 -2.33016500 1.04820800
Al -3.20562500 -2.23953900 -0.19666500
Al 0.68460300 -1.06134800 -1.77305100
Al 2.10878300 1.13187100 -0.23653100
O 0.80857300 0.68883500 -1.37866800
O 1.07136500 -1.74597800 -0.11618700
O -1.80096100 -1.61280400 0.71538100
O -1.05193100 -1.36223300 -2.14230900
C -0.24207000 -4.22954900 1.50081600
H -1.30970500 -4.48981200 1.46354700
H 0.23682200 -4.85343900 0.73686500
C -4.48423800 -2.96002000 1.10567700
H -3.99706400 -3.78243600 1.64022900
H -4.69343300 -2.20063900 1.86357800
H -5.44608900 -3.33285400 0.75312000
C 2.04839400 -1.66147700 -3.04821600
H 2.87293400 -0.93890800 -2.96252000
H 2.47352600 -2.62370700 -2.73736100
Al -0.34022600 2.06059900 -1.65890700
O -1.51430300 1.24422800 1.38176000
C -0.13711400 2.74114300 -3.46927200
H 0.91974100 2.89895200 -3.69980700
H -0.50697400 1.98901800 -4.17327900
H -0.66789900 3.66881000 -3.67923000
Al -1.66977400 -0.40154500 2.08333300
O 1.39014000 1.13901700 1.41089100
C -2.93720200 -0.65586900 3.54550700
H -3.95189600 -0.50898700 3.16275000
H -2.81449000 0.10383500 4.32619900
H -3.01663200 1.36614000 -4.26496300
C -2.87675800 0.28943000 -4.13968100
Al -2.40718300 -0.14055700 -2.29366000
H -2.12668600 -0.03642600 -4.86241500
H -3.81777400 -0.19107000 -4.42120800
O -1.96134800 1.32658600 -1.30779600
O -3.69851200 -0.86876600 -1.25743700
Al -2.75139000 1.90679200 0.22131300
C -2.93723800 3.86449200 0.42127900
H -1.94661100 4.29297000 0.62753800
H -3.50443600 4.05215100 1.34363900
Al -0.02667900 2.28910200 1.51135800
O 0.16527100 2.98976000 -0.16493800
C -0.15638100 3.31945100 3.15451700
H -0.61244900 2.69568400 3.93099300
H 0.80374900 3.66989400 3.53216100
H -0.80509500 4.19118500 3.03045800
C 1.67555400 0.42379200 4.55027700
Al 1.51432900 -0.16573900 2.68725600
H 2.06052200 1.44865800 4.58617600
H 0.66582100 0.47641500 4.98317900
O 0.00286200 -1.07450800 2.36341100
H 4.22486600 -3.81130400 0.82560600
C 3.75453400 -3.40943200 -0.07532100
Al 2.82752400 -1.75469300 0.32915900
H 3.05637100 -4.16462600 -0.44650800
H 4.53865100 -3.28576000 -0.82510300
O 3.33637000 -0.14447000 -0.39946000
H -3.20682200 -2.60990500 -4.45975500
C -2.21484600 -3.07105100 -4.44677800
Al -1.41382100 -3.10612500 -2.65064600
H -2.30428400 -4.05421900 -4.91547100
H -1.58879200 -2.46557900 -5.11065600
O -2.71653700 -3.51261200 -1.39294600
C 0.13514400 -4.27495400 -2.25672100
H -0.20018700 -5.25959900 -1.91393900
H 0.75399400 -4.43723300 -3.14359900
H 0.80109900 -3.90599600 -1.47315800
O -4.32643600 1.07264300 0.59265900
Al -5.11265300 0.22706900 -0.88259400
C -6.77008600 -0.74550400 -0.46202600
C -5.27455700 1.62718300 -2.26561300
H -7.56702900 -0.07411100 -0.12709900
H -7.12726400 -1.18587000 -1.39972200
H -6.69594900 -1.55440800 0.26490900
H -5.50212200 1.20708900 -3.24886900
H -6.10144400 2.30088000 -2.01665700
H -4.39108500 2.25853300 -2.39657300
H 5.27604900 -0.71194300 -2.99999200
C 5.94731800 -0.84937300 -2.14527900
Al 5.15186000 0.00344500 -0.56570800
H 6.00061500 -1.93600800 -1.99236100
O 2.87820400 -1.18146700 2.06328100
C 5.84519500 1.87580300 -0.14268900
H 6.61896600 1.38069800 0.46273300
H 6.46469300 2.46786700 -0.82746800
H 5.39258100 2.54584400 0.59579800
H 4.56338200 -2.72389000 3.89148000
C 5.45194000 -2.13148100 3.63624600
Al 4.56701200 -0.67365100 2.53373000
H 6.19264500 -2.91738400 3.42512000
H 5.80700000 -1.65741400 4.55479200
O 5.50124600 -0.89798200 0.97814700
C 4.65028600 1.19377800 3.12566000
H 4.41882000 1.34561800 4.18115200
H 5.66498400 1.56986400 2.95963700
H 3.97235200 1.83997100 2.55514700
Al -5.27761700 1.66938500 2.00187100
C -4.23616800 2.48533400 3.43965000
H -4.45635200 2.00676700 4.39696800
H -3.15936000 2.39332200 3.27112600
H -4.45698700 3.55023600 3.54434500
Al 1.63047100 4.14179700 -0.36652400
C 1.54581900 5.26010900 -1.99554600
H 2.32321600 4.93748800 -2.70427100
H 0.60578700 5.12247100 -2.54019900
C 2.11081300 4.96261300 1.35400200
H 2.85029600 5.74772000 1.16499500
H 1.27758100 5.43187600 1.88176700
H 2.57433100 4.25061700 2.04376900
Al 6.86597100 -1.86665700 1.64814800
C 8.24092900 -0.74195400 2.50132100
H 7.83644200 -0.39595100 3.46119800
H 8.40773600 0.17515100 1.91914400
C 7.16767100 -3.66196000 0.93375200
H 8.13846000 -4.05025600 1.25277700
H 6.40638500 -4.37781100 1.24899600
H 7.16016100 -3.65822100 -0.15975300
Al -3.77455500 -4.94091800 -1.58545800
C -4.05094400 -6.08681200 -0.03105800
H -3.21248400 -6.00516100 0.66615200
H -4.95577300 -5.82913800 0.52298200
H -4.13114400 -7.13633600 -0.32223900
C -3.07765700 -6.18170700 -3.12495600
C -5.48305600 -3.97945300 -2.38847500
Al -5.10513800 -5.62614400 -3.71242100
H -5.13151300 -3.05175900 -2.84659600
H -6.49081700 -4.16983300 -2.78099600
H -5.71386000 -3.75040200 -1.34030800
H -3.14961900 -7.21403800 -2.78076700
H -2.06960900 -5.83581600 -2.86104800
H -2.99720200 -6.20039900 -4.21928300
C -6.13633200 -7.17638800 -3.10366200
H -7.19807300 -7.06836700 -3.34059500
H -5.79530700 -8.09683500 -3.58505900
H -6.05800200 -7.32788700 -2.02378600
C -5.19620900 -4.90359900 -5.52343800
H -4.72725300 -5.57929600 -6.24425700
H -6.24100300 -4.79698900 -5.82858000
H -4.71745300 -3.93032300 -5.63367500
Al 4.34293500 3.00777400 -1.52430400
C 4.42916300 2.07515500 -3.25890100
H 3.78984900 1.18126600 -3.21580700
H 5.44713600 1.69387700 -3.41760800
C 4.99240300 4.80934500 -1.10557100
H 5.03149400 4.97654100 -0.02510500
H 6.00093700 4.97067500 -1.49700400
H 4.35985500 5.59314100 -1.53096800
O 2.79488600 2.69941400 -0.65639800
C -6.61973100 3.02549500 1.02468800
C -6.50534600 0.13698200 2.68949900
Al -7.84538400 1.84147300 2.31547400
H -6.96650600 2.59312000 0.07894700
H -5.60630800 3.37989900 0.77082500
H -5.90533000 -0.59249600 2.13778400
H -7.50766700 -0.28932000 2.54263300
H -6.27532600 0.03807300 3.75175600
C -8.00749100 2.49219200 4.15864900
H -7.04234200 2.67692800 4.63719000
H -8.59692700 3.40902900 4.23381600
H -8.51997800 1.73292300 4.75777600
C -9.40689100 1.38405500 1.22102200
H -9.27659400 1.63578300 0.16574000
H -9.65826900 0.32133900 1.26690000
H -10.28243700 1.93240000 1.57909700
C 1.64649400 -1.72461200 -4.52791800
C 2.85004700 -2.03818100 -5.41537800
C 0.99005800 -0.41248400 -4.95146100
H 0.91039500 -2.52736600 -4.66144900
H 3.31605300 -2.98094900 -5.12222600
H 2.57104400 -2.10439500 -6.46965000
H 3.60343500 -1.25094300 -5.31212800
H 0.04259000 -0.26256600 -4.42612400
H 1.63827100 0.43647600 -4.70989700
H 0.77788600 -0.38350100 -6.02262000
C 7.35410400 -0.34958400 -2.51163100
C 7.81172300 -0.90171100 -3.86079200
C 8.35806100 -0.71984200 -1.42171800
H 7.33695400 0.74461100 -2.59056800
H 7.11569800 -0.61402800 -4.65137400
H 8.80659100 -0.53912100 -4.13028500
H 7.84515400 -1.99424100 -3.82694900
H 8.10114700 -0.26824500 -0.45672200
H 8.38533700 -1.80591400 -1.28847300
H 9.37013100 -0.39084800 -1.66609800
C 2.53163300 -0.48142700 5.45547400
C 1.95476600 -1.89156700 5.56201700
C 2.70812500 0.12331700 6.84784800
H 3.53496600 -0.57192700 5.02297800
H 1.77354100 -2.33504200 4.57745500
H 2.63053700 -2.55463700 6.10728300
H 1.00177000 -1.87240300 6.09577700
H 3.17738400 1.10734900 6.79038900
H 1.73309400 0.24534000 7.32734900
H 3.32356000 -0.51378600 7.48769500
C -2.83502600 -2.05573300 4.18371500
C -4.12877900 -2.43995100 4.89932600
C -1.65452200 -2.10501200 5.14933300
H -2.65561300 -2.80389700 3.39801300
H -4.97135700 -2.46714200 4.20436800
H -4.04915500 -3.42128700 5.37296300
H -4.35526900 -1.70455800 5.67716000
H -0.73095900 -1.81275300 4.64820400
H -1.82081200 -1.41356600 5.98121700
H -1.51626100 -3.10618500 5.56478700
C -3.55368300 4.68844800 -0.72414400
C -2.69441500 4.59957500 -1.98144300
C -3.71714700 6.15456100 -0.32295300
H -4.54495900 4.28569800 -0.97015600
H -2.66805400 3.58629900 -2.38529100
H -3.06521200 5.25778800 -2.77009600
H -1.66648500 4.90222900 -1.74967400
H -4.31800000 6.26016600 0.58223200
H -2.73643800 6.59533900 -0.12182700
H -4.19256900 6.73673200 -1.11629700
C 0.32183300 -4.60334100 2.88323000
C 1.84785900 -4.54503900 2.87110700
C -0.15051900 -5.98882300 3.32087500
H -0.03762600 -3.87807300 3.62379100
H 2.21436300 -3.54611800 2.61540300
H 2.26535600 -4.80587500 3.84653500
H 2.24675000 -5.24487500 2.13100000
H -1.24059400 -6.03131600 3.37265100
H 0.18080400 -6.74366100 2.60207100
H 0.24763900 -6.25687500 4.30233800
C 1.70428400 6.76180000 -1.70186800
C 0.45671200 7.29058300 -0.99493200
C 1.96984900 7.56086900 -2.97693500
H 2.55661300 6.91491800 -1.02917000
H 0.25120200 6.73691700 -0.07379400
H 0.55823700 8.34587700 -0.73392800
H -0.41463700 7.18732500 -1.64901400
H 2.88321600 7.21787300 -3.46839200
H 1.14327800 7.42935800 -3.68090800
H 2.07434900 8.62882200 -2.77025100
C 9.59961800 -1.42378800 2.73397000
C 10.49237800 -0.59609000 3.65813000
C 10.31332400 -1.67641100 1.40717800
H 9.43155100 -2.39548700 3.21616600
H 10.01490700 -0.43411600 4.62612100
H 11.45468100 -1.08416500 3.82942500
H 10.68481700 0.38363100 3.21195400
H 9.71636900 -2.29716000 0.73512200
H 10.50315300 -0.72630400 0.89893300
H 11.27331400 -2.17340400 1.55945600
C 4.03735800 2.90112500 -4.49995800
C 4.17429500 2.06593700 -5.77309000
C 4.87909900 4.17089200 -4.62343000
H 2.98768000 3.20238700 -4.40713200
H 3.57509200 1.15584100 -5.71749800
H 3.86040100 2.62689400 -6.65637100
H 5.21861500 1.77035400 -5.91295000
H 4.71242900 4.85727500 -3.79098900
H 5.94366500 3.91724900 -4.64019600
H 4.64860200 4.70607800 -5.54661900
C -7.39361900 4.34334800 1.30524000
C -7.52078100 5.15975500 0.02037300
C -6.70272800 5.15296700 2.39854900
H -8.41678900 4.12396600 1.64411900
H -8.02975500 4.59131500 -0.76002500
H -8.08174400 6.07956500 0.19629000
H -6.52893300 5.43274500 -0.34957000
H -6.65236100 4.60663000 3.34007000
H -5.68068400 5.39346600 2.09402900
H -7.23031600 6.09129600 2.57598300
40
iBu3Al
Al -0.17969300 -0.15144500 -0.58291800
C -2.05371400 -0.65407000 -0.94351600
C 1.27784400 -1.40173100 -1.04267000
C 0.18086700 1.56277300 0.34067700
H 0.85194700 -2.31318800 -1.48048700
H -0.78313000 2.07110500 0.46565800
H -2.27250500 -0.46480300 -2.00295900
H -2.14951700 -1.74252600 -0.82732700
H 0.51723600 1.33578800 1.36409600
H 1.96579200 -0.99839300 -1.79317900
C -3.10504200 0.03715500 -0.06412900
H -3.02396300 1.12082700 -0.20729800
C 1.19460100 2.53864400 -0.28365600
C 2.05884600 -1.78414500 0.22801600
H 2.53414400 -0.88160300 0.62946600
H 0.90870900 2.73301900 -1.32438800
C -2.84967800 -0.26020600 1.41336100
H -2.86221200 -1.34048100 1.58687800
H -1.87816200 0.12326900 1.74082500
H -3.61076900 0.19062300 2.05320300
C 1.19189400 3.87940600 0.45138200
H 1.89440400 4.58523900 0.00165700
H 0.19904700 4.33249000 0.44122400
H 1.48179500 3.73253000 1.49569700
C 3.15823100 -2.80421400 -0.06375600
H 2.71975300 -3.72917200 -0.44842200
H 3.85072400 -2.42460500 -0.81693100
H 3.73026300 -3.04863500 0.83461900
C -4.52517400 -0.38063900 -0.44582900
H -4.72940400 -0.16214400 -1.49549400
H -4.65163300 -1.45686600 -0.29822800
H -5.27356000 0.13359600 0.16190500
C 1.10700100 -2.32511400 1.29710500
H 0.55115500 -3.18447800 0.91137500
H 1.64236500 -2.64358100 2.19348100
H 0.37347200 -1.57354700 1.61839700
C 2.60520700 1.95256600 -0.28608700
H 2.65912400 1.02103200 -0.85238000
H 3.32349200 2.65236500 -0.71783300
H 2.92215000 1.73837600 0.73899500
62
iBu2AlMe2AliBu2
Al -1.30630400 0.00886000 -0.05508700
Al 1.30630100 -0.00890400 0.05509900
C -0.06802500 0.59225600 1.59079500
C 0.06802200 -0.59233400 -1.59077100
C -2.26695000 -1.55751700 0.66682700
C -2.16963400 1.60907300 -0.82907200
C 2.26689200 1.55750200 -0.66682700
C 2.16967000 -1.60909700 0.82907800
H -1.61658500 -2.44142700 0.59420200
H -1.42656000 2.15841800 -1.42017300
H 1.61650000 2.44139000 -0.59418800
H 1.42660600 -2.15846800 1.42016800
H 0.73340600 1.29842300 1.84057100
H 0.95705700 -1.20267700 -1.80280700
H -0.73339100 -1.29853000 -1.84052400
H -0.95704400 1.20262100 1.80283400
H -2.93532600 1.28847500 -1.54980400
H -2.42427200 -1.40534800 1.74214700
H 2.93534600 -1.28848200 1.54982000
H 2.42420000 1.40534100 -1.74215000
C -2.82747700 2.57169400 0.17226600
C -3.61533300 -1.88165300 0.00474800
C 2.82755100 -2.57169100 -0.17226100
C 3.61527700 1.88168200 -0.00477200
H -4.27424700 -1.01375800 0.12423800
H 4.27422700 1.01381800 -0.12429500
H -2.05473600 2.94820500 0.85422000
H 2.05482300 -2.94824200 -0.85420700
C 3.44116200 -3.78246500 0.53127600
H 4.23261600 -3.45744000 1.21228300
H 2.69180200 -4.31435900 1.11999600
H 3.87743000 -4.48511800 -0.18280100
C 4.29347900 3.07991100 -0.66867800
H 3.67448800 3.97395800 -0.55092400
H 5.27146900 3.28584500 -0.22694900
H 4.43110800 2.90856000 -1.73776100
C -3.44102300 3.78250100 -0.53127000
H -3.87726400 4.48517200 0.18280600
H -2.69163200 4.31436200 -1.11998200
H -4.23248700 3.45751800 -1.21228700
C -4.29360200 -3.07983800 0.66866300
H -3.67464700 -3.97391500 0.55094300
H -4.43124900 -2.90845800 1.73774000
H -5.27159100 -3.28573900 0.22691600
C -3.45282200 -2.13700400 -1.49342900
H -2.73798800 -2.94811600 -1.66483900
H -4.39943000 -2.42557500 -1.95451600
H -3.09187900 -1.24890800 -2.02075900
C 3.45279100 2.13699200 1.49341400
H 3.09190500 1.24886700 2.02073300
H 4.39939500 2.42560000 1.95448400
H 2.73792000 2.94806600 1.66485800
C -3.89119700 1.86067000 1.00855900
H -3.47832300 1.02258100 1.57913600
H -4.36656000 2.54286700 1.71611500
H -4.67064700 1.45757200 0.35550100
C 3.89122700 -1.86061700 -1.00856500
H 4.67066200 -1.45747600 -0.35551600
H 4.36661900 -2.54279300 -1.71612300
H 3.47830400 -1.02255200 -1.57914300
H 0.05217600 0.20343400 -2.33667300
H -0.05220700 -0.20352900 2.33668000
