doi.org/10.26434/chemrxiv.11914377.v2

DFT Calculations Investigate Competing Pathways to Form DimericNeopentylpalladium(II) Amido ComplexesQuan Jiang, Thomas Cundari

Submitted date: 12/08/2020 • Posted date: 13/08/2020Licence: CC BY-NC-ND 4.0Citation information: Jiang, Quan; Cundari, Thomas (2020): DFT Calculations Investigate CompetingPathways to Form Dimeric Neopentylpalladium(II) Amido Complexes. ChemRxiv. Preprint.https://doi.org/10.26434/chemrxiv.11914377.v2

Computational methods were utilized to study the formation of a dimeric neopentylpalladium(II) amidocomplex (D). The dimeric core of D contains asymmetric bridging of the anilide groups. Electron densityanalyses indicate that each palladium center of D forms a dative bond to the nitrogen trans to the coordinatedphosphine, while the bond to the nitrogen cis to the phosphine lies closer to the covalent regime. Analysis ofthe structure of D was corroborated by study of the frontier orbitals and the energetics of dimerization. D waslikely generated by the monomers with cis P,N configuration rather than those with trans P,N configuration,which is an important side reaction that inhibits the desired C–N bond coupling. Calculations further revealedthe critical importance of dispersion interactions upon dimerization and suggested one possible dimericisomer Q.

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DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes

QuanJiang,†,¶ThomasR.Cundari†*†DepartmentofChemistryandCenterforAdvancedScientificComputingandModeling,UniversityofNorthTexas,Denton,Texas76203,UnitedStates

ABSTRACT:Computationalmethodswereutilizedtostudytheformationofadimericneopentylpalladium(II)amidocomplex(D).ThedimericcoreofDcontainsasymmetricbridgingoftheanilidegroups.ElectrondensityanalysesindicatethateachpalladiumcenterofDformsadativebondtothenitrogentranstothecoordinatedphosphine,whilethebondtothenitrogencistothephosphineliesclosertothecovalentregime.AnalysisofthestructureofDwascorroboratedbystudyofthefrontierorbitalsandtheenergeticsofdimerization.DwaslikelygeneratedbythemonomerswithcisP,Nconfigurationratherthanthose with trans P,N configuration, which is an important side reaction that inhibits the desired C–N bond coupling.CalculationsfurtherrevealedthecriticalimportanceofdispersioninteractionsupondimerizationandsuggestedonepossibledimericisomerQ.

INTRODUCTION Dimeric metal complexes with an M2(µ-L)2 (M: metal; L:

bridging element) ring are common in chemistry.1-4Spectroscopicmethods indicated thatmany of these dimersexistasmixturesofisomers,whichhavebeenattributedtothesubstituentsattachedtothering.5-17However,theM–Lbondswithinthedimericcorecanbedifferentinnature,whichcouldimpactthespectroscopicresultsaswell.Meanwhile,theorbitalinteractionswithin the core vary depending on the distancebetweenMatoms.2Transitionmetalcomplexeswithnitrogen-containing ligands are well-known and have drawnconsiderable attention for decades in catalyzing versatilereactions such as the palladium-catalyzed amination of arylhalides.18-24 Given available lone-pair electrons, manynitrogen-basedligandsmaycoordinatetoanadditionalmetalcenter, leading to dimeric complexes with a core four-memberedring.Forinstance,DriverandHartwigreportedthereductive elimination from dimeric palladium amidocomplexes(Figure1a).8Recently,ourgroupsreportedthesynthesisofphosphine-

ligated neopentylpalladium(II) amido complexes thatunderwentreductiveeliminationto formCsp3–Nbonds.23Weattempted to synthesize the complex 1 (Ad2PCH2CH2OCH3-κ2P,O)Pd(neopentyl)NH(4-F-2-(OCH3)-C6H3, Figure 1b)containingaflexibleP,Oligandandananilidoligand.However,thiscomplexwas isolated inamixturewith itsdimerD,andrecrystallization of this mixture yielded crystals of pure DsuitableforX-raydiffraction.Kineticmeasurementsindicatedthat 1, but not D, underwent reductive elimination. Theseexperimental results suggested thatD ismorestable than1.AccordingtoasearchoftheCambridgeStructureDatabase,Dis the first structurally characterized example of a dimericphosphine-ligated alkylpalladium(II) amido complex.25Furthermore,theformationofstabledimericPd(II)complexescouldbeanunproductivedecompositionpathwaythathindersboth fundamental studies on the rare Csp3–N bond-formingreductive elimination and thus the development of catalyticreactions involving alkylpalladium(II) amido complexes.20-24Consideringboththeuniquestructureofthiscomplexanditspotentialimpactonfurtherwork,wechosetoinvestigatethedimeric Pd(II) complex D more closely with DFT (densityfunctional theory)andsought tounderstand itsbondingandthefactorsthatcontrolitsformation.

a)“Butterfly”dimers:

b)Ourpreviouswork:monomer1anddimerD*

1 D

c)Thiswork:PathIandIIleadingtoD

Figure 1. Ar: 4-F-2-(OCH3)-C6H3. Ad: 1-adamantyl. Cneo:neopentyl. Purple line: the angle of P–Pd–N. *Adapted withpermissionfromreference23.

Inthiswork,computationalanalysesofthestructureofthedimeric neopentylpalladium(II) amido complex D and thepossiblecompetingmechanismsforitsformationarereported.Conceptually,thedimericstructureofDcanbedividedintwodifferentways,whichsuggesttwopossiblegeneralpathwaysofdimerization(Figure1c).PathIstartswithtwomonomericneopentylpalladium(II)amidocomplexes trans-2a and trans-2b,whichareconformersrelatedbyrotationoftheP–Pdbond.Eachofthesefragmentshasageometrywithtransphosphineandanilideligands,andthusthealkylgroupistranstoeitheranopencoordinationsiteoftheT-shapedmonomerorperhapstheweakly coordinating –CH2CH2OMe arm (as in1). This iscontrastedbythemonomericconformerscis-2candcis-2dinPath II, which place the phosphine trans to the open

N N

Pd

Pd

HH

tolyl PPh3

Ph3P tolyl

N N

Pd

Pd

Ph H

PhH

tolyl PPh3

Ph3P tolyl

coordination site of a T-shaped monomer. We investigatedpotential intermediates along both of these pathways, anddetermined the impact of dispersion effects on the relativeenergiesofthesecomplexes.CalculationsfurthersuggestthatthearrangementofdativeandcovalentM–Lbondswithinthefour-membered coreofD contrasts thoseof the stable transmonomeric complexes, and this difference in bondingmightexplainwhy1undergoes reductiveeliminationmorereadilythandimerization.

COMPUTATIONAL METHODS DFT calculationswere carried out using the Gaussian0926

programwithatwo-stepstrategy.GeometryoptimizationwasperformedwiththehybridfunctionalB3LYP27inthegasphasethen followedby single point calculations. ThePd atomwasrepresented by the Stevens/Basch/Krauss effective corepotential and associated triple-ξ valence basis set.28-30 Theremaining main group atoms were represented by the 6-31+G(d) and 6-311++G(d,p) basis set for geometryoptimizations and single point calculations, respectively.Continuum solvent effects of THF (tetrahydrofuran) andbenzeneutilizedtheSMD31modelforthestudyofdimerizationand reductive elimination, respectively. Dispersion effectswerecomparedbetweenGD332andGD3BJ33methods.Electrondensity and frontier orbital analyseswere performed at theB3LYP/SBK(Pd)/6-311++G(d,p) level of theory at the gas-phase optimized geometries. Single point calculations withM0634andB97D35functionals(6-311++G(d,p)basisset)werealso carried out at the B3LYP-optimized geometries.Calculations assumed 1 atm and 243.15 K unless otherwisenoted to simulate the experiments.23 Transition states andminimaweredifferentiatedontheirpotentialenergysurfacesbyhavingoneandzeroimaginaryfrequency.

RESULTS AND DISCUSSION Geometric Structure of D The structure of dimeric complexDwas obtained byDFT

optimizationinitiatedfromthecoordinatesdeterminedbyX-ray diffraction (Table 1). Each of the monomeric Pd(II)moietieswithinD containsoneneopentyl ligand,oneanilidoligandandonephosphineancillaryligand:Ad2PCH2CH2OCH3.ThephosphineligandsofDareantiwithrespecttothePd–Pdvector,whiletheNHprotonsoftheanilideareorientedantitooneanother.Theflexible–CH2CH2OCH3armpointsawayfromthepalladiumcenter,andthusthisligandpossessesκ-Pinsteadoftheexpectedκ2-P,Oligation.The dimeric core ofD is near planar: the dihedral angles

betweenPd1–N1–N2andPd2–N1–N2are168.4˚and170.1˚inthecalculationsandcrystalstructure,respectively(entry1).Thedifferencesbetweencalculatedandexperimentalbondanglesare within acceptable ranges (< 3.3˚, entries 2 - 5). BonddistancesdeterminedbyDFTcomputationstendtobelongerthan those determined by X-ray diffraction, although thepredicted values are still reasonable. For instance, theoptimizedPd1–N1bondlengthisgreaterthantheexperimentalvalueby0.04Å(~2%,entry6).ThedifferencebetweenPd1–N1andPd1–N2is0.08Åinthecalculationsversus0.03Åobservedfromexperiments(entries6and7).Moreover,thedifferencebetween Pd2–N1 and Pd2–N2 is 0.10 and 0.07 Å in thecalculations and experiments, respectively, reflecting thedifference in the trans influence between phosphine andneopentylligands,thedifferencebetweendativeandcovalentPd–Nbonds,oracombinationofbotheffects(entries8and9).

ThePd–NbondlengthsindimerDarenotequivalenttoeachother,basedonthecalculationsandcrystalstructure.Notably, the Pd1–Pd2 distance is 3.42 and 3.33 Å in the

calculationsandcrystalstructureofD,respectively(entry10).Considering the vanderWaals (vdW) radius of palladium is1.63Å,36thePd1–Pd2distanceinDislongerthanthelimitofaPd–PdvdWinteraction(3.26Å).Incontrast,thelargestPd–Pddistance is 3.19 Å among other known dimeric crystalstructures consisting of a Pd2(µ-NHAr)2 ring.6,25 The metal-metal interaction strength could minimize along the Pd–PdvectorintheringofD.Table1.ComparisonofD:Calculationsvs.Experimentsa

Entry Structure Calculations Experiments ΔCalc.-Exp.1 Pd1–N1–N2–

Pd2 168.4 170.1 -1.7

2 N1–Pd1–P1 154.3 157.6 -3.33 N1–Pd2–P2 100.5 100.7 -0.24 N2–Pd2–P2 164.8 165.8 -1.05 N2–Pd1–P1 100.0 100.2 -0.26 Pd1–N1 2.21 2.17 0.047 Pd1–N2 2.29 2.20 0.098 Pd2–N1 2.30 2.21 0.099 Pd2–N2 2.20 2.14 0.0610 Pd1-Pd2 3.42 3.33 0.09aOptimizedgeometryofD.Ad:1-adamantyl.Cneo:neopentyl.

Ar:4-F-2-(OCH3)-C6H3.Experimentalvaluesfromreference23.SelectedanglesindegreesandbonddistancesinÅ.Hydrogenatomsareomittedforclarity.

Electronic Structure of D The Kohn-Sham frontier molecular orbital contours of

dimeric neopentylpalladium(II) amido complex D exhibitstrong metal contributions (Figure 2a). The M–L bondingorbitalsofthehighestoccupiedmolecularorbital(HOMO)aresignificantamongthePdandNatomsof the four-memberedring.TotalelectrondensityanalysiswasalsoperformedforD(Figure2b).Inthe2-Dcontourplot,theareasofoverlapfortheelectrondensityofPd2–N2aregreaterthanthoseofPd2–N1.Furthermore, the3-Delectrondensity analyses indicate thatthedensitydistributionaresimilarforbothPd2–N2andPd2–P2implying that there could be similar bonding character forthem(FigureS-1).Finally,both frontierorbitalandelectrondensity analyses indicate that the Pd–N bonds not identicalwithinthecoreofD.a)

b)

Figure2. a).Kohn-Shamcontours ofHOMOwith IsoValue=0.02.b).2-DcontouroftotalelectrondensityplotforDwithIsoValuefrom0.01to0.10instepsof0.01.Hydrogenatomsareomittedforclarity.

Geometric Structures of trans-Monomers NMRspectroscopysuggestedthatthedimerDandtheκ2-P,O

monomer 1 coexist in solution.23 However, calculationswithout dispersion effects predict that the three-coordinatemonomertrans-2awithκ-Pcoordinationwouldbethegroundstate,being2.9kcal/mollowerinfreeenergythan1(Figure3,vide infra). Therefore, 1 and trans-2a interconvert by amechanism involving dissociation of the ether arm frompalladium.23Aκ-Pbindingmodewasalsocalculatedtobetheground state of a monomeric (syn-3-methyl-norborn-2-yl)palladium(II) complex containing the same flexible P,Oligandinpriorwork.22CalculationsindicatedadecreaseofthePd–Ndistancefrom³2.20ÅinthedimericcomplexDto2.02Åinthemonomerictrans-2a.Thereismoresignificantimpactonthe Pd–N bonds than other metal-ligand bonds upondimerization given that they are changing from κ- to µ-coordination.1*

trans-2a*

trans-2b

trans-2c

trans-2d

Figure3.Optimizedstructuresof the transmonomers.Notethat trans-2c and trans-2d initially have nitrogen cis tophosphine before geometry optimization. Ad: 1-adamantyl.Cneo: neopentyl. Ar: 4-F-2-(OCH3)-C6H3. Selected angles indegreesandbonddistancesinÅ.Hydrogenatomsareomittedforclarity.*Reference23.

Monomeric neopentylpalladium(II) amido complexesassociatedwithPathIandIIareshowninFigure3.Theκ2-P,Omonomer1isconsideredasamonomerinPathIbecauseofitstransphosphineandanilide ligands.Thestructuresof trans-monomersaresummarizedinTable2.Monomers1,trans-2aand trans-2b optimized tobeT-shapedwitha transP–Pd–Norientation.Forexample,theanglesofP–Pd–Nin1,trans-2aand trans-2b were 165.7˚, 162.6˚ and 163.7˚, respectively(entry1).However,attemptstooptimizethestructuresofcis-2c and cis-2d startingwith nitrogen cis to phosphine (as isrequire in Path II) were unsuccessful. Upon optimizing thegeometry,theseyieldedtrans-2candtrans-2dasminima.Forexample,theanglesofP–Pd–Ninoptimizedtrans-2candtrans-2d were 153.4˚ and 151.6˚, respectively. This was expectedbecause the trans influence of the neopentyl ligand is thestrongest among the three ligands coordinated to Pd(II),therebymakingathree-coordinatecomplexwithnitrogencistophosphineunstable.Notably thePd–N–Cipso–Cpara dihedralangle for trans-2bwas -32.2˚ as compared to those of other

monomers (Table 2, entry 2). The 2.39, 2.08 and 2.10 Ådistancesfortrans-2barethelongestPd–P,Pd–NandPd–Cneodistances,respectively,amongallthetransmonomers(entries3-5).Table2.OptimizedStructuresoftrans-Monomersa

Entry Structure 1* 2a* 2b 2c 2d

1 N–Pd–P 165.7 162.6 163.7 153.4 151.6

2 Pd–N–Cipso–Cpara

-120.7 129.0 -32.2 -122.9 119.1

3 Pd–P 2.38 2.38 2.39 2.36 2.36

4 Pd–N 2.06 2.02 2.08 2.03 2.03

5 Pd–Cneo 2.09 2.09 2.10 2.08 2.09

aCneo: neopentyl. Selected angles in degrees and bonddistancesinÅ.*Reference23.

Geometric Structures of Four-Coordinate Monomers Althoughattemptstooptimizethestructuresofcomplexes

containingcisphosphineandanilideligands(cis-2candcis-2d)were unsuccessful, itwas hypothesized that such complexescouldbestabilizedbycoordinationofanadditionalphosphineoraTHFmolecule.ExperimentswereconductedinTHFandinthepresenceofexcessphosphine,andthereforetheproposedfour-coordinate cis complexes might form as intermediatesunder the experimental conditions.23 Therefore, four-coordinate monomeric neopentylpalladium(II) complexes

wereobtainedbyligatingeitheraphosphineligand(P)orTHF(T) to themetalcenterof three-coordinatemonomers; thesecomplexes (3) areexpected tobe lessprone to coordinationisomerismascomparedtothree-coordinatecomplexes(Table3).Ingeneral,thenitrogenistranstophosphineincomplexes3aXand3bX(X=PorT,entries1-4),whilethenitrogeniscistophosphinein3cXand3dX(entries5-8).Becauseoftheextraphosphineligand(Pext),thenitrogencis

tophosphinealsopresentsin3aPand3bP(entries1and3).NotetheverylongbonddistancesforPd–Pext:6.22and6.90Åin3aPand3bP,respectively,whicharebeyondthelengthofacommonbond. 3aPand3bPareconsideredasunstableandcan be substituted by trans-2a and trans-2b in solution,respectively.However,theyandothercongenersthereafteraremarkedas“four-coordinate”monomersthroughoutthepaperforconvenienceofcomparison.Interestingly,thedistancesforPd–OTHFin3aTand3bTare

4.73 and 2.58 Å, respectively (entries 2 and 4). The sterichindrance of 1-adamantyl groups may account for thesubstantialdifference(2.15Å).For3bT,theangleofN–Pd–Pis166.2˚andthe–CH2CH2OMegroupispointingtoTHF(Figure4). Only 3bT computed to be stable among the monomersoriginatedfromthetrans-2monomers.ThedistancesofPd–Pextare2.57and2.65Åfor3cPand3dP,

respectively(entries5and7),whilethedistancesofPd–OTHFare2.39and2.37Å for3cTand3dT, respectively(entries6and8).The four-coordinatemonomersgeneratedby ligatingeitherPorTtothecis-2structureswouldbestablefromtheperspectiveofbondlength.

Table3.OptimizedStructuresofFour-coordinateMonomersa

Entry Complex N–Pd–P/Pext Pd–P Pd–N Pd–Cneo Pd–Pext Pd–OTHF

1 3aP 154.7/61.2 2.35 2.03 2.09 6.22 -

2 3aT 162.7 2.38 2.03 2.08 - 4.73

3 3bP 152.9/78.7 2.36 2.03 2.09 6.90 -

4 3bT 166.2 2.43 2.06 2.08 - 2.58

5 3cP 89.0/85.7 2.57 2.16 2.13 2.57 -

6 3cT 98.1 2.34 2.15 2.10 - 2.39

7 3dP 89.5/85.3 2.49 2.17 2.13 2.65 -

8 3dT 95.2 2.34 2.15 2.11 - 2.37

aPext:extraphosphineligand.Cneo:neopentyl.SelectedbonddistancesinÅandbondanglesindegrees.

Among the four-coordinate monomers, 3cP is theprecursorleadingtoDviaPathII(Figure4).TheanglesofN–Pd–P and N–Pd–Pext are 89.0˚ and 85.7˚, respectively. ThebonddistancesofPd–PandPd–Pextarebothidenticalto2.57Å. The flexible –CH2CH2OMe arms are pointing in oppositedirections.Thespecialarrangementofphosphineligandsin3cP may stabilize this four-coordinate structure with cisphosphine and anilide ligands (vide infra). However, thedissociationoftheextraphosphineligandcouldoccurpriortoorconcurrentwithdimerizationduetoitsweakbondingwiththemetalcenter.

Conformational isomers of four-coordinate monomerswere obtained by changing the arrangement of ligands tofurther investigate possible isomerization effects upondimerization(TableS-1).Forexample,thestructureof3dP'issimilartothatof3cPthoughtheformerwasgeneratedbyrotating thePd–Pext bondof3dP. Overall, the formation offour-coordinate monomers is expected to be enhanced bydispersion effects, which have been indicated to stabilizetransitionmetalcomplexeswithbulkyligands.373bT

3cP

Figure 4. Optimized structures of 3bT and 3cP. Ad: 1-adamantyl. Cneo: neopentyl.Ar: 4-F-2-(OCH3)-C6H3. SelectedbonddistancesinÅandanglesindegrees.Hydrogenatomsareomittedforclarity.

Energetics of Neopentylpalladium(II) Amido Complexes The free energies of neopentylpalladium(II) amido

complexes are summarized in Figure 5. The results werecompared between B3LYP and B3LYP + GD3BJ. The latterincorporated the calculations with dispersion effects viaGD3BJcorrections.Isomertrans-2awassetasthefreeenergyorigininbothcases.Calculationswithoutdispersioncorrectionspredictedthat

thedimerDwasunstablerelativetotrans-2a(17.6kcal/molon a per palladium base). This was inconsistent with theexperimental results, and we considered that dispersioneffectsmayimpacttherelativeenergiesofthesecomplexes.Indeed, the free energy ofD is 8.6 kcal/molperpalladiumbelow trans-2a in the calculationswith GD3BJcorrections.The decrease in energy suggests that the favorablevdW/stericeffectscouldaccumulateamongthebulkyligandsinthedimericstructure.

Figure5.Freeenergiesofthecomplexes.For D: ∆G=D/2

–2a.For1and2u:∆G=(1or2u)–2a.For3uX:∆G=3uX–X–2a.2uand2a:trans-monomers.u=a,b,cord.X=PorT.InthecalculationswithB3LYP,thefreeenergyof1is2.9

kcal/mol. For monomers with κ-P bonding of the dativeligand(trans-2atotrans-2d),thefreeenergieschangewithin6.6kcal/molwhenthebondsbetweenmetalandligandsare

rotated. Monomer trans-2b is less stable than the othersbecauseofthetwistedanilideligand.Notetrans-2candtrans-2d initially bearing nitrogen cis to phosphine both yield ageometrywith a roughly trans disposition of these ligandsafter optimization, thus resulting in free energies that areclose to each other (2.2 and 2.7 kcal/mol for trans-2c andtrans-2d,respectively).Incontrast,thefreeenergydifferencesamongthestudied

isomers are more significant for the four-coordinateintermediatesinthecalculationswithB3LYP.FormonomersinPathI,thelowestfreeenergyis9.9kcal/molfor3aT.WhileinPathII, thefreeenergiesfor3cPand3dP'areboth35.8kcal/mol,whichwouldmake themunlikely to form in anyappreciable concentration. In addition, monomers with anextraTHF(3aT,3cT''and3dT')aremorestablethanthosewith an extra phosphine ligand except 3bT, which is 7.5kcal/molhigherthan3bP.Forthethree-coordinatemonomers,thereisnosignificant

change of relative free energies between the resultscomputed with and without GD3BJ. For example, the freeenergy fortrans-2b is3.8kcal/mol inthecalculationswithGD3BJ corrections.However, the relative (to trans-2a) freeenergies decrease significantly for the four-coordinateintermediates when considering dispersion effects. Forexample, the free energies for 3cP and 3dP' are both 0.5kcal/molbelowtrans-2a.Calculations incorporating other dispersion effects than

GD3BJwereperformedforthemonomersofinterestselectedfromthedimerizationstudy(TablesS-2andS-3).trans-2awasalsosetasthefreeenergyorigin.ThefreeenergiesofDare -7.5, -8.7 and -5.3 kcal/mol per palladium with GD3corrections,B97DandM06,respectively(Table4,entry1).The κ2-P,O monomer 1 is lower than trans-2a in thecalculationswithdispersioneffectsexceptforthatwithB97D(1.4 kcal/mol, entry2). CalculationswithM06 indicate thelowestfreeenergyis2.6kcal/molfortrans-2b(entry3).Thefreeenergiesfortrans-2candtrans-2dwithB97Dare2.6and2.9kcal/mol,respectively(entries4and5).Thelowestfreeenergiesfor3aPand3bTare0.6kcal/molwithB97Dand6.4kcal/molwithGD3corrections,respectively(entries6and7).CalculationswithB97D indicate that3cP and3dP' are 1.5kcal/molbelowtrans-2a(entries8and9).Tosumup,thedifferencesinenergybetween1andtrans-

2arangefrom-1.4kcal/molwithM06to2.9kcal/molwithB3LYP.Thefreeenergyoftrans-2bislowerthan3bTthoughtheanilideligandistwistedintheformer.Thefreeenergiesof3cPand3dP'areidenticalduetotheirsimilarstructures.Consequently, the energies of the monomers predicted tocontributemostsignificantlytothedimerizationprocess insolution are very sensitive to the dispersion treatment,especially those that differ in coordination number at thepalladium. Moreover, the present calculations reveal theimportance of dispersion interactions on the relativeenergiesofthemonomericanddimericcomplexes(FigureS-2).Table4.DispersionEffectsonSelectedComplexesaEntry Complex B3LYP+GD3 B97D M06

1b D -7.5 -8.7 -5.3

2b 1 -0.5 1.4 -1.4

3 2b 4.3 5.1 2.6

4 2c 3.5 2.6 3.7

5 2d 3.2 2.9 3.5

6c 3aP 3.1 0.6 6.6

7c 3bT 6.4 7.2 6.8

8c 3cP 1.6 -1.5 4.6

9c 3dP' 1.6 -1.5 4.6

aSingle point calculations are performed at the B3LYP-optimized geometries. GD3 dispersion effects augmentB3LYPderivedfreeenergies.∆G=2u–2a.2uand2a:trans-monomers.b∆G=D/2(or1)–2a.c∆G=3uX–X–2a.u=a,b,cord.X=PorT.Freeenergyvaluesarereportedinkcal/mol.

Proposed Dimerization Pathways In our previous work, the transition state of reductive

elimination computed to be 24.6 kcal/mol above trans-2a(24.7 kcal/mol from the experiments).23 The successfulpredictionoftheenergybarrierpromptedustocomparethedimerandtransmonomers(1,trans-2aand3bT)underthesame conditions (Figure S-3 and Table S-4). Overall, theimpactofdispersionuponreductiveeliminationbarriers ismuchlessthantheimpactofdispersionuponthecalculateddimerization free energies. Only the calculations withdispersioneffectscorroboratethethermalstabilityofD.As noted above, D is more stable than 1, and yet 1

undergoes reductive elimination instead of dimerization.23Meanwhile,itisnotathermalneutralprocessanylongerforthe dimerization in the calculations. To answer theseconundrums,weproposethattrans-2monomerswouldnotreact to directly form D, but instead must first proceedthroughadimeric isomer such asQ (Figure6). There is astarkcontrastbetweenDandQ:thedativeandcovalentPd–Nbondsexchange theirpositionswithin thedimeric cores.Because the dative Pd–N bonds are flexible to stretch, itremainsunclearwhetherthedimericcoreofQisplanar,nearplanar(likethatofD)orhighlypuckered(likethoseofthe“Butterfly”dimersinFigure1a).Ontheotherhand,calculationsoptimizedanotherdimeric

structure of D' by exchanging the phosphine ligand andneopentyl positions ofD (Figure 6 and Table S-5). TotalelectrondensityanalysisindicatedthatthedimericcoreofD'issimilartothatofDwitheachpalladiumcenterformingadative bond to the nitrogen trans to the coordinatedphosphine (Figure S-4). The free energy ofD' is 5.9 - 6.9kcal/mol higher than D per palladium depending on themethods employed (Table S-6). The difference in energybetweenDandD'indicatesthatsuchanisomerasD'willbeaccessedinonlyverylowconcentrations.

Q D D'

Figure 6. Possible dimeric isomers of theneopentylpalladium(II) amido complex. Ar: 4-F-2-(OCH3)-C6H3.Ad:1-adamantyl.Purpleline:theangleofP–Pd–N.Theproposeddimerizationpathwaysare summarized in

Figure7.Forthedimers,DandD'arepossibleisomersdueto the substituents attaching to the ring. In contrast, thesignificantdifferencebetweenDandQistheirdimericcorescontainingdativeandcovalentPd–Nbonds.Moreover,D ismorestablethanQimplyingthattheconversionfromQtoDcould be favorable and even irreversible. For the possibledimer-monomer equilibrium,D ismore favorable than thecis-2monomerswhileQ is unstable relative to the trans-2monomers. Among three-coordinate monomers, the cis-2monomersare less stable than the trans-2 onesdue to thestrongtransinfluenceofneopentylgroup.However,boththeextra phosphine and THF can stabilize the structuresespecially those with nitrogen cis to phosphine in thecalculations with dispersion effects. In addition, trans-2acomputedtobecompetitive,whichwasobtainedbymovingtheetherarmawayfromthemetalcenterof1androtatingthePd–Cneobond.Asthepossibleintermediates,thecis-2monomersviaPath

IImightdependonthedissociationofphosphineligandfromthe four-coordinate intermediates such as 3cP and 3dP'.Because 3cP is similar to 3dP', there is actually only onestable monomer with cis P,N configuration. While for themonomers with trans P,N configuration, two of them arestable: trans-2a and 3bT (or trans-2b). If we assume theequalopportunityforallthreestableintermediatestooccurand the cismonomer is not interconvertedwith the transones,theratiooftheproductwillbenear1to4forDand1,whichisconsistentwiththeexperiments(21%and79%forthedimerandmonomer,respectively).23Although our calculations strongly suggest that the

formationofDcouldstartwiththecis-2monomersviaPathII,thereisnotyetevidenceforthoseintermediates.Likewise,there is no experimental or computational support for Qeither. However, we cannot exclude the possibility thatQcouldbeformedbythetrans-2monomersviaPathI.Notably,calculations along with the experiments indicated thepresence of more species in solution, not just D and 1.23FurtherstudiesareunderwaytoassessthehypothesesaboutthecismonomersaswellasthedimericisomerQ.

Figure7.Proposeddimerizationpathways.PandTareextraphosphineligandandTHF,respectively.

CONCLUSIONS Computationalmethodswereemployedtoinvestigatethe

formationofdimericneopentylpalladium(II)amidocomplexD. Both the phosphine ligand and THF have substantialimpactonthecourseofthedimerization.ThestructureofDconsists of a four-membered ring involving dative andcovalentPd–Nbonds.ThedifferentPd–Nbondswithin thecorewereevaluatedbyelectrondensityandfrontierorbitalanalyses.Two possible pathways were assessed for dimerization

initiatedfrommonomerswithdifferentP–Pd–Ngeometries.However, the three-coordinatemonomersbearingnitrogencistophosphinewereunstableaftergeometryoptimizationdueto the large trans influenceof theneopentyl ligand.Tocompare the dimerization pathways, the four-coordinateprecursorswere proposed by coordinating either an extraphosphine ligand or THF to the metal center. The flexibleether arm of phosphine ligand may facilitate theisomerizationofcomplexesaswellastheformationoffour-coordinateintermediates.Calculationswithoutdispersionpredictthatκ-Pcomplexes

withnitrogentranstophosphinearethemoststablespecies.TheformationofD ishighlyendergonic(17.6kcal/molperpalladiumrelativetotrans-2a),whichisinconsistentwiththeexperiments. While for the possible four-coordinateintermediates, the large free energies render theminaccessible.Forexample,thefreeenergiesrelativetotrans-2aare35.8kcal/molforboth3cPand3dP'.ToassessvdW/stericeffectsfrombulkyphosphineligands,

dispersion corrections were implemented via single pointcalculations at the B3LYP gas phase-optimized geometries.Calculationswith dispersion effects predict that the κ2-P,Omonomer 1 and the four-coordinate intermediates withnitrogencistophosphinesuchas3cPand3dP'aresimilarinenergytotrans-2a.However,itwasnotyetathermalneutralprocess for thedimerization in the calculations though thefreeenergyofDislowerthantrans-2a(e.g.,-5.3kcal/molperpalladiumwithM06).

Althoughcalculationspredictseveraldimericisomersforneopentylpalladium(II) amido complexes, there is a singledimerthathasbeencrystallizedandcharacterized.Perhapstheunusual longdistanceofPd1–Pd2 (3.33Å in the crystalstructure)could limit thedelocalizationofelectronswithinthe dimeric core resulting in D only. Alternatively, theinterconversion among isomeric forms of the dimer insolutionisfastontheNMRtimescale.Nonetheless,thelone-pair electrons of nitrogen can differentiate D from Q byformingadativebondwithdifferentmetalcenterwithinthePd2(µ-NHAr)2 ring implying that theD/Q isomerism couldexistinthedimericmetalcomplexeswithanM2(µ-L)2ring.In summary, competing pathways for the formation of

dimeric neopentylpalladium(II) amido complexes wereevaluated with computational methods. It is likely that Dcouldbeobtainedbythecis-2monomersviaPathIIwhilethetrans-2 monomers could formQ via Path I. Moreover, theabsenceofdimer-monomerequilibriumbetweenDandthetransmonomersmightresultintheresistanceofthedimertoreductiveelimination.Lastbutnottheleast,stabilizingthree-coordinatemonomerscis-2candcis-2dwithanextraligandtoform3cPand3dP',respectively,maynotonlyshedlighton the mechanism of dimerization, but also benefit futurecomputational studies of transition metal complexes thatinvolve highly reactive specieswith very bulky ligands for

which dispersion effects are critical components of theirstability.

ASSOCIATED CONTENT Supporting Information.TheSupporting Information is

available freeof chargeon theACSPublicationswebsiteatDOI:.Optimized structures of four-coordinate monomers anddimeric isomer,3-Dplotsof totalelectrondensityanalysis,dimerizationinthecalculationswithandwithoutdispersionand Cartesian coordinates (Å) for the species calculated inthisstudy(PDF).

AUTHOR INFORMATION Corresponding Author t@unt.edu

Present Addresses ¶Q.J.: Michigan State University, East Lansing, Michigan

48824,UnitedStates.

Notes Theauthorsdeclarenocompetingfinancialinterests.

ACKNOWLEDGMENT This research was initiated as a collaboration with the

group of Prof. John F.Hartwig (UC-Berkeley)with supportfrom the National Science Foundation Center for EnablingNew Technologies through Catalysis (CHE-1205189). Theauthors thank Prof. John F. Hartwig (UC-Berkeley) for hisinput, advice andhelpful discussion as part of this project.T.R.C. and Q.J. thank the National Science Foundation forproviding support through grant CHE-1464943. T.R.C. andQ.J. also acknowledge the National Science Foundation fortheirsupportoftheUNTCASCaMHPCclusterthroughgrantCHE-1531468.Q.J.thanksProf.Dr.KennethM.MerzJr.(MSU)forhelpfuldiscussions.

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S1

Supporting Information

DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes

Quan Jiang,†,¶ Thomas R. Cundari†* † Department of Chemistry and Center for Advanced Scientific Computing and Modeling,

University of North Texas, Denton, Texas 76203, United States

Table of Contents

1. Total electron density 3-D plots for D S2

2. Optimized structures of four-coordinate monomers S2

3. Dimerization pathways without dispersion S3

4. Relative free energies with and without dispersion S4

5. Dimerization vs. Reductive elimination S4

6. Comparison of optimized geometries between D and D' S5

7. Total electron density 3-D plots for D' S5

8. Computed Free Energies of D' S6

9. Cartesian coordinates (Å) for the species calculated in this study S6

S2

Figure S-1. Total electron density 3-D plots for D with IsoValue = 0.06 (left), 0.07 (middle) and 0.08 (right). Note the electron density distribution of the P1–Pd1 bond is similar to that of Pd1–N1 when Isovalue changes. Hydrogen atoms are omitted for clarity. Table S-1. Optimized four-coordinate monomersa

3aP

3aT

3aT'

3bP

3bP'

3cT

3cT'

3cT''

S3

3dP

3dP'

3dT

3dT'aSelected angles in degrees and bond distances in Å. Ad: 1-adamantyl. Ar: 4-F-2-(OCH3)C6H3. Cneo: neopentyl. Hydrogen atoms are omitted for clarity. Table S-2. Dimerization from three-coordinate monomers without dispersiona

Entry Complex 2a 2b 2c 2d 1 2a 34.4 27.8 - - 2 2b 27.8 21.2 - - 3 2c - - 29.9 29.4 4 2d - - 29.4 29.0

aB3LYP/SBK(Pd)/6-311++G(d,p)/SMD-THF//B3LYP/SBK(Pd)/6-31+G(d)/gas. The free energy values reported in kcal/mol are the differences between the dimer and monomers. 2a ~ 2d: trans-monomers. ∆G = D – 2u – 2v. u and v: a, b, c or d. Table S-3. Dimerization from four-coordinate monomers without dispersiona

Entry Complex 3aP 3aT 3bP 3bT 3cP 3cT'' 3dP' 3dT' 1 3aP 13.4 14.0 11.7 4.2 - - - - 2 3aT 14.0 14.5 12.2 4.7 - - - - 3 3bP 11.7 12.2 9.9 2.4 - - - - 4 3bT 4.2 4.7 2.4 -5.1 - - - - 5 3cP - - - - -37.2 -25.4 -37.2 -25.9 6 3cT'' - - - - -25.4 -13.7 -26.6 -14.1 7 3dP' - - - - -37.2 -26.6 -37.2 -25.9 8 3dT' - - - - -25.9 -14.1 -25.9 -14.7

aB3LYP/SBK(Pd)/6-311++G(d,p)/SMD-THF//B3LYP/SBK(Pd)/6-31+G(d)/gas. The free energy values reported in kcal/mol are the differences between the dimer and monomers. ∆G = D – (3uX – X) – (3vY – Y). u and v: a, b, c or d. X and Y: P or T.

S4

Figure S-2. Single point calculations were performed at the B3LYP-optimized geometries in SMD-THF at 243.15 K. Dashed line: with B3LYP. Solid line: with B97D. Free energy values are reported in kcal/mol per palladium. 2a ~ 2d: trans-monomers. Purple lines represent the P–Pd–N angles.

Figure S-3. Single point calculations were performed at the B3LYP-optimized geometries in SMD-

S5

benzene at 333.15 K with B3LYP. In parentheses: with B97D. Free energy values are reported in kcal/mol per palladium. *Reference 1.

Table S-4. Dimer and Monomers under Reductive Elimination Conditionsa

Entry Complex B3LYP B3LYP + GD3BJ B3LYP + GD3 B97D M06

1 TStrans-2a 24.6* 26.1 25,7 24.6 21.4

2 TS1 29.3* 28.6 28.4 27.2 23.1

3b TS3bT 34.2 29.5 28.8 27.6 26.5

4c D 17.5 -9.0 -8.0 -8.3 -5.5 aSingle point calculations were performed at the B3LYP-optimized geometries in SMD-benzene at 333.15 K. GD3 and GD3BJ dispersion effects augment B3LYP derived free energies. ∆Gǂ = (TStrans-2a or TS1) – trans-2a. b∆Gǂ = TS3bT – T – trans-2a. c∆G = D/2 – trans-2a. Free energy values are reported in kcal/mol per palladium. *Reference 1. Table S-5. Comparison of optimized geometries between D and D' in the calculationsa

Entry Item Pd1-N1-

N2-Pd2 P1-Pd1-

N1 P1-Pd1-N2 P2-Pd2-N2 P2-Pd2-N1 Pd1-

N1 Pd1-N2 Pd2-N1 Pd2-N2 Pd1-Pd2

1 D' 178.1 151.1 101.5 166.6 101.2 2.21 2.33 2.32 2.18 3.48 2 ΔD'-D 9.7 -3.2 1.5 1.8 0.7 0.0 0.04 0.02 -0.02 0.06

aHydrogen atoms are omitted for clarity. Selected angles in degrees and bond distances in Å.

Figure S-4. Total electron density 3-D plots for D' with IsoValue = 0.06 (left), 0.07 (middle) and 0.08 (right). Note the electron density distribution of the P1–Pd1 bond is similar to that of Pd1–N1 when Isovalue changes. Hydrogen atoms are omitted for clarity.

S6

Table S-6. Computed free energies of D' in kcal/mola

Entry SMD-solvent Temp/K B3LYP B3LYP+GD3BJ B3LYP+GD3 B97D M06

1 Benzene 333.15 11.8 13.3 12.9 13.7 11.8

2 THF 243.15 11.7 13.2 12.9 13.7 11.7

aSingle point calculations were performed at the B3LYP-optimized geometries. GD3 and GD3BJ dispersion effects augment B3LYP derived free energies. ∆G = D' – D. Free energy values are reported in kcal/mol.

Table S-7. Cartesian coordinates (Å) for the species calculated in this study THF 8 -0.000187 -1.205531 -0.292323 1 1.999888 -0.808460 -0.424379 6 1.137713 -0.469849 0.156504 1 1.322879 -0.686617 1.222156 1 -1.323948 -0.686628 1.221521 6 -1.137988 -0.469450 0.156097 1 -1.999963 -0.807376 -0.425484 6 -0.777862 1.017595 -0.049454 1 -1.166123 1.381614 -1.006302 1 -1.198120 1.649413 0.740575 1 1.166089 1.380010 -1.007504 6 0.778341 1.017169 -0.049997 1 1.199566 1.649502 0.739107 Phosphine ligand 15 -0.018652 0.230702 -1.334087 6 1.555479 -0.372736 -0.422036 6 2.744117 0.405684 -1.062317 6 4.097669 -0.101946 -0.516694 6 4.270128 -1.593449 -0.862033 6 3.116255 -2.392802 -0.227020 6 1.766500 -1.875961 -0.774503 6 1.626695 -0.219650 1.119072 6 2.986328 -0.728315 1.656286 6 3.153028 -2.220416 1.305893 6 4.132579 0.080750 1.015118 6 -1.633892 -0.265879 -0.413803 6 -1.636183 -1.789175 -0.115897 6 -3.010198 -2.248751 0.423390 6 -4.106429 -1.955997 -0.619704 6 -4.142171 -0.441473 -0.904831 6 -4.458939 0.320231 0.397706 6 -3.362473 0.024211 1.440913 6 -3.322830 -1.489851 1.728939 6 -1.992364 0.490576 0.891573 6 -2.768120 0.007769 -1.449628 6 -0.005270 2.117433 -1.200427 6 0.376848 2.892669 0.061308 6 0.417712 5.102304 0.911398 8 0.069305 4.265058 -0.173986 1 2.715440 0.287192 -2.154864 1 2.660061 1.479230 -0.858640 1 4.906273 0.482557 -0.977548 1 5.238451 -1.960433 -0.491908 1 4.270866 -1.731389 -1.952780 1 3.217372 -3.456961 -0.482371 1 0.957036 -2.485445 -0.360076 1 1.731205 -2.003123 -1.864912 1 0.816947 -0.788445 1.593615 1 1.491262 0.827718 1.412800 1 3.008368 -0.599502 2.747727 1 2.350912 -2.810243 1.773071 1 4.103741 -2.600316 1.707200 1 4.034962 1.145556 1.272656 1 5.100866 -0.254804 1.414060

1 -1.386852 -2.351292 -1.026748 1 -0.869973 -2.029078 0.630780 1 -2.967827 -3.328643 0.623551 1 -5.083851 -2.296315 -0.248289 1 -3.905090 -2.511423 -1.546974 1 -4.911360 -0.223600 -1.658885 1 -4.512487 1.400808 0.201342 1 -5.442331 0.016187 0.784610 1 -3.577520 0.572425 2.369105 1 -4.287049 -1.822743 2.139547 1 -2.558977 -1.712314 2.488407 1 -2.043601 1.568765 0.698133 1 -1.217185 0.334582 1.652381 1 -2.808188 1.077827 -1.696293 1 -2.547011 -0.521847 -2.385623 1 0.635313 2.468619 -2.018167 1 -1.020808 2.422881 -1.482640 1 -0.168694 2.544017 0.948987 1 1.451717 2.798300 0.276603 1 -0.119765 4.816209 1.830300 1 0.135501 6.121684 0.634991 1 1.500814 5.071003 1.113837 D 46 1.388076 0.189725 -0.499492 46 -1.663841 -0.526037 0.867181 7 -0.656385 1.023923 -0.508604 7 0.436384 -1.116636 1.117632 15 3.721054 0.097889 0.203616 15 -3.994537 -0.326897 0.132346 6 1.853728 1.115145 -2.335446 6 -2.118144 -1.889410 2.402191 6 2.214379 -3.412554 4.123710 6 4.854185 -1.324125 -0.457752 6 4.197162 -2.675976 -0.057263 6 5.000157 -3.872332 -0.616019 6 5.046682 -3.797181 -2.153546 6 5.716484 -2.473959 -2.568807 6 7.153901 -2.425230 -2.012168 6 7.108131 -2.513838 -0.473146 6 6.434589 -3.834587 -0.053388 6 6.306467 -1.313812 0.088610 6 4.904253 -1.283259 -2.009861 6 4.664324 1.802898 0.091238 6 5.713845 1.999528 1.225792 6 6.356674 3.406135 1.146201 6 7.073904 3.576762 -0.206078 6 6.046158 3.412596 -1.341352 6 5.411311 2.003791 -1.258943 6 3.592142 2.924776 0.217296 6 4.241913 4.324783 0.146777 6 4.953266 4.490437 -1.210307 6 5.263891 4.484155 1.288625 6 3.759035 -0.264752 2.045624 6 2.998879 0.670962 2.982913 6 2.601035 1.011324 5.291624

S7

6 1.425460 0.404707 -3.667089 6 1.141898 -1.103360 -3.507117 6 0.163834 1.062507 -4.264380 6 2.565574 0.578763 -4.700361 6 -0.509105 2.314254 0.034024 6 -0.272526 2.504927 1.408499 6 -0.074044 3.764996 1.981225 6 -0.120609 4.872640 1.152675 6 -0.381302 4.765603 -0.209978 6 -0.587602 3.496497 -0.759628 6 -0.988451 4.425021 -2.940070 6 0.666573 -2.490508 0.915949 6 0.305714 -3.120651 -0.286301 6 0.513371 -4.483118 -0.521928 6 1.092816 -5.237972 0.484005 6 1.472367 -4.683350 1.702060 6 1.262770 -3.316724 1.910342 6 -2.204513 -1.406437 3.877244 6 -0.963743 -0.595783 4.298617 6 -2.281360 -2.671006 4.771203 6 -3.453183 -0.550550 4.160283 6 -4.083171 -1.280062 -1.537541 6 -3.820836 -2.780166 -1.203330 6 -3.792707 -3.632656 -2.491842 6 -2.661653 -3.142767 -3.415759 6 -2.907263 -1.664514 -3.773529 6 -2.937832 -0.816753 -2.481381 6 -5.422195 -1.162782 -2.315835 6 -5.385194 -2.028007 -3.598144 6 -4.251101 -1.533534 -4.516461 6 -5.144101 -3.504681 -3.224200 6 -4.742961 1.450218 0.005087 6 -4.192404 2.222940 -1.219712 6 -4.710287 3.681892 -1.225263 6 -4.263465 4.406450 0.059528 6 -4.828706 3.661279 1.283756 6 -6.368075 3.660107 1.215472 6 -6.813799 2.943546 -0.074199 6 -6.249065 3.679776 -1.304167 6 -6.294557 1.485909 -0.050961 6 -4.301422 2.206882 1.291891 6 -5.241697 -1.179072 1.255633 6 -6.602513 -1.725210 0.811452 6 -8.563484 -2.649950 1.762990 8 3.196314 0.183585 4.307974 8 -0.896839 3.297602 -2.082844 8 1.623662 -2.669838 3.065680 8 -7.298055 -2.064871 2.007887 9 0.077960 6.121139 1.677120 9 1.304705 -6.575335 0.288645 1 4.148341 -2.772413 1.032323 1 3.167291 -2.715700 -0.428677 1 4.500624 -4.798812 -0.304324 1 4.029883 -3.855219 -2.565551 1 5.606820 -4.652193 -2.558918 1 5.740628 -2.395953 -3.664659 1 7.650597 -1.494668 -2.323792 1 7.747221 -3.255565 -2.421029 1 8.129086 -2.471063 -0.068522 1 6.414698 -3.917828 1.043103 1 7.013191 -4.690933 -0.428332 1 6.307986 -1.362297 1.185031 1 6.820289 -0.389051 -0.193316 1 3.884447 -1.314786 -2.404201 1 5.353191 -0.351759 -2.364277 1 5.254175 1.890307 2.211664 1 6.501036 1.240361 1.159114 1 7.081958 3.500798 1.966580 1 7.875430 2.830576 -0.308787 1 7.549582 4.566391 -0.262487

1 6.548436 3.508061 -2.314205 1 4.730404 1.868314 -2.104283 1 6.209841 1.262265 -1.365566 1 2.848812 2.822993 -0.577947 1 3.042170 2.829179 1.159713 1 3.450915 5.079553 0.247756 1 5.398985 5.492697 -1.287957 1 4.227780 4.397340 -2.030719 1 4.761749 4.390775 2.262249 1 5.715841 5.486050 1.258760 1 3.321899 -1.256967 2.169544 1 4.798812 -0.318219 2.385116 1 3.362466 1.705811 2.928497 1 1.927652 0.691503 2.741831 1 3.021819 2.029492 5.265642 1 2.818461 0.561080 6.263984 1 1.510393 1.074059 5.159392 1 1.390182 2.106395 -2.282020 1 2.930875 1.273194 -2.372160 1 0.281774 -1.272177 -2.852187 1 1.991657 -1.639416 -3.074453 1 0.917646 -1.559670 -4.481992 1 0.339455 2.124249 -4.474444 1 -0.692261 0.997508 -3.586334 1 -0.116564 0.574600 -5.208163 1 2.289919 0.144984 -5.672031 1 3.487596 0.088704 -4.365492 1 2.790435 1.641478 -4.859969 1 -0.249168 1.624708 2.041398 1 0.106621 3.881684 3.045292 1 -0.427306 5.668138 -0.807696 1 -1.773898 5.116932 -2.608339 1 -1.243979 4.031623 -3.925612 1 -0.031136 4.960188 -2.999068 1 -0.157503 -2.511537 -1.053907 1 0.226797 -4.946938 -1.460531 1 1.917436 -5.320600 2.456907 1 1.522645 -4.175132 4.505193 1 2.436468 -2.683969 4.904525 1 3.147129 -3.893504 3.800269 1 -3.024956 -2.453203 2.162943 1 -1.295967 -2.606616 2.325423 1 -0.896853 0.337895 3.728054 1 -0.041432 -1.164268 4.142930 1 -1.021468 -0.331342 5.363822 1 -2.361159 -2.397635 5.833072 1 -1.388262 -3.296276 4.649207 1 -3.156125 -3.282961 4.516834 1 -3.461073 -0.217309 5.207133 1 -4.376925 -1.114786 3.991694 1 -3.471225 0.342182 3.526718 1 -2.867786 -2.875975 -0.668411 1 -4.597306 -3.172759 -0.537492 1 -3.618426 -4.680722 -2.212853 1 -2.625341 -3.753721 -4.329233 1 -1.689355 -3.255339 -2.917818 1 -2.092988 -1.297568 -4.411283 1 -3.058855 0.238928 -2.747559 1 -1.980000 -0.908002 -1.958097 1 -5.608409 -0.119936 -2.598315 1 -6.265875 -1.480923 -1.697178 1 -6.350968 -1.929056 -4.113334 1 -4.426828 -0.486963 -4.805205 1 -4.230531 -2.121523 -5.445245 1 -5.959692 -3.871956 -2.584290 1 -5.144870 -4.127842 -4.129850 1 -3.099215 2.220338 -1.210200 1 -4.511502 1.736103 -2.148857 1 -4.295236 4.193646 -2.104945 1 -4.625437 5.445181 0.050517

S8

1 -3.169667 4.447911 0.115757 1 -4.495622 4.157508 2.205180 1 -6.789095 3.151246 2.094640 1 -6.749032 4.691290 1.228777 1 -7.911442 2.920103 -0.126136 1 -6.629889 4.710553 -1.337643 1 -6.582842 3.185010 -2.228261 1 -6.718029 0.991444 0.829446 1 -6.664120 0.955850 -0.935987 1 -4.685108 1.693689 2.183321 1 -3.208341 2.206311 1.367950 1 -4.716153 -2.005618 1.734048 1 -5.429791 -0.455985 2.055584 1 -7.196715 -1.001322 0.240324 1 -6.491050 -2.627554 0.193175 1 -9.224481 -1.963287 1.209664 1 -9.008903 -2.868199 2.736960 1 -8.469459 -3.587225 1.191225 1 -0.980214 1.118732 -1.466857 1 0.726262 -0.892776 2.065252 D' 46 -1.683905 -0.675446 -0.756790 46 1.390100 0.219632 0.601959 7 -0.712310 0.907155 0.631246 7 0.399845 -1.320456 -0.831305 15 -4.075092 -0.347373 -0.258289 15 3.697287 0.324999 -0.304662 6 -2.098449 -1.660081 -2.584356 6 1.853123 1.296020 2.350368 6 2.700394 -4.167463 -2.854648 6 -4.389678 -1.151196 1.481124 6 -4.177680 -2.686140 1.336269 6 -4.317362 -3.398236 2.700592 6 -3.269931 -2.852077 3.688577 6 -3.484843 -1.336745 3.861515 6 -4.895857 -1.080920 4.427286 6 -5.944837 -1.635546 3.443041 6 -5.732702 -3.150506 3.258676 6 -5.797930 -0.908908 2.083368 6 -3.332191 -0.635109 2.492276 6 -4.842470 1.426987 -0.322811 6 -6.399180 1.459522 -0.301538 6 -6.918869 2.908120 -0.462905 6 -6.403458 3.770551 0.705657 6 -4.862607 3.768402 0.688712 6 -4.343669 2.317969 0.845066 6 -4.340774 2.066157 -1.652447 6 -4.882632 3.504985 -1.808938 6 -4.370105 4.370006 -0.642054 6 -6.423743 3.490562 -1.801153 6 -5.298723 -1.355533 -1.281265 6 -5.705617 -0.949402 -2.699926 6 -7.054006 -1.733511 -4.480794 6 -2.168177 -3.185592 -2.935301 6 -0.880985 -3.601581 -3.677021 6 -2.357132 -4.104688 -1.712583 6 -3.344986 -3.435000 -3.910154 6 -0.656827 2.186369 0.048690 6 -0.445214 2.351939 -1.334159 6 -0.336938 3.606541 -1.941661 6 -0.443987 4.731288 -1.142003 6 -0.679545 4.646497 0.226903 6 -0.800259 3.382668 0.812484 6 -1.219453 4.342824 2.977744 6 0.665263 -2.570229 -0.242364 6 0.152379 -2.900901 1.025794 6 0.403125 -4.125172 1.652453 6 1.187267 -5.051635 0.986846 6 1.736449 -4.791061 -0.264476

6 1.487976 -3.553271 -0.863324 6 1.474960 0.709491 3.741679 6 -0.019360 0.370993 3.876685 6 1.817146 1.792923 4.797475 6 2.279099 -0.558358 4.086004 6 5.072882 -0.844569 0.352396 6 4.577104 -2.295515 0.096425 6 5.567029 -3.327902 0.680114 6 5.687713 -3.128963 2.203002 6 6.193467 -1.700518 2.481798 6 5.197376 -0.677253 1.890292 6 6.481795 -0.673541 -0.274601 6 7.464407 -1.715902 0.314031 6 7.580461 -1.509375 1.837659 6 6.949409 -3.140777 0.024011 6 4.348653 2.151491 -0.438227 6 5.109771 2.609949 0.835916 6 5.502499 4.102805 0.738456 6 4.235890 4.965771 0.572770 6 3.502053 4.546667 -0.715743 6 4.428762 4.758014 -1.927920 6 5.688831 3.888396 -1.754711 6 6.432353 4.307900 -0.472551 6 5.274414 2.399259 -1.663153 6 3.098915 3.058387 -0.615465 6 3.413032 -0.145582 -2.105168 6 4.518839 -0.550092 -3.083821 6 4.823065 -0.999940 -5.388196 8 -6.583723 -1.969954 -3.166043 8 -1.081409 3.200855 2.145583 8 2.023557 -3.190251 -2.076625 8 3.907176 -0.649700 -4.367951 9 -0.330986 5.975394 -1.702045 9 1.442135 -6.264654 1.565404 1 -4.916649 -3.115189 0.650652 1 -3.187090 -2.880670 0.909446 1 -4.159997 -4.474549 2.547829 1 -2.256727 -3.051542 3.314154 1 -3.359064 -3.363080 4.658163 1 -2.730250 -0.929632 4.546949 1 -5.054497 -0.003548 4.581650 1 -5.003851 -1.563035 5.409400 1 -6.955573 -1.445894 3.830615 1 -6.487921 -3.558919 2.571652 1 -5.860526 -3.669996 4.219176 1 -6.583847 -1.256355 1.400584 1 -5.961908 0.160740 2.248881 1 -2.333133 -0.826603 2.089514 1 -3.416292 0.448020 2.627723 1 -6.825238 0.845515 -1.098432 1 -6.779025 1.053469 0.639288 1 -8.017678 2.885276 -0.451111 1 -6.777490 3.374332 1.661139 1 -6.781815 4.798915 0.615352 1 -4.482153 4.365677 1.529522 1 -3.251254 2.317193 0.885033 1 -4.702803 1.922716 1.802300 1 -3.245239 2.079780 -1.660276 1 -4.654083 1.466917 -2.515309 1 -4.517774 3.914860 -2.760560 1 -4.736769 5.401837 -0.745880 1 -3.275781 4.414006 -0.659356 1 -6.805588 2.890130 -2.640021 1 -6.812067 4.510071 -1.937879 1 -4.860072 -2.352895 -1.354974 1 -6.220125 -1.460182 -0.697908 1 -6.233250 0.011564 -2.728475 1 -4.840533 -0.869476 -3.370701 1 -7.621494 -0.790684 -4.540602 1 -7.714297 -2.565645 -4.738087

S9

1 -6.224068 -1.693883 -5.203377 1 -3.010554 -1.170774 -2.927597 1 -1.279032 -1.205168 -3.160345 1 0.008735 -3.399185 -3.080300 1 -0.782208 -3.048837 -4.621131 1 -0.898104 -4.673639 -3.919056 1 -3.292649 -3.885461 -1.188239 1 -1.538985 -3.998120 -0.995349 1 -2.397936 -5.156951 -2.027694 1 -3.346848 -4.479581 -4.251855 1 -3.258842 -2.796956 -4.800177 1 -4.318362 -3.242162 -3.447240 1 -0.358421 1.457202 -1.943061 1 -0.169920 3.705421 -3.009769 1 -0.777190 5.560828 0.800159 1 -0.294036 4.933548 3.001080 1 -1.429537 3.960307 3.978563 1 -2.051462 4.979942 2.649220 1 -0.479809 -2.170904 1.519169 1 -0.010952 -4.357048 2.628564 1 2.348030 -5.548903 -0.739643 1 3.613275 -4.515997 -2.353190 1 2.963975 -3.668809 -3.789310 1 2.049569 -5.025572 -3.065438 1 2.925330 1.506132 2.370896 1 1.336227 2.253750 2.218568 1 -0.298572 -0.439162 3.195837 1 -0.650232 1.239710 3.662330 1 -0.243477 0.037142 4.898992 1 1.601561 1.433448 5.813872 1 1.231833 2.706274 4.632426 1 2.879812 2.064739 4.757489 1 1.961171 -0.964040 5.056211 1 3.350866 -0.342434 4.160045 1 2.133199 -1.339113 3.330833 1 3.587150 -2.430566 0.547319 1 4.459155 -2.478639 -0.976636 1 5.186580 -4.336292 0.468115 1 6.380336 -3.869036 2.629082 1 4.712715 -3.287849 2.683121 1 6.261605 -1.535576 3.566009 1 5.524648 0.334246 2.149446 1 4.214067 -0.822423 2.340448 1 6.871112 0.330966 -0.073583 1 6.444597 -0.789644 -1.362190 1 8.447627 -1.573662 -0.156155 1 7.965908 -0.502389 2.054590 1 8.299087 -2.224389 2.263183 1 6.880839 -3.304557 -1.061681 1 7.658456 -3.884961 0.413984 1 4.494147 2.458768 1.728110 1 6.021874 2.017976 0.967279 1 6.027326 4.384611 1.662009 1 4.507258 6.030347 0.527065 1 3.575557 4.839113 1.442026 1 2.590275 5.144989 -0.835907 1 3.905417 4.488717 -2.856466 1 4.707647 5.818042 -2.014202 1 6.349382 4.010992 -2.624676 1 6.741902 5.360528 -0.541826 1 7.349583 3.712707 -0.352043 1 4.750299 2.135965 -2.587981 1 6.174439 1.776257 -1.607026 1 2.548277 2.771672 -1.519451 1 2.408964 2.917559 0.221074 1 2.700358 -0.968962 -2.076333 1 2.874833 0.707476 -2.536013 1 5.342197 0.173450 -3.129585 1 4.948109 -1.526453 -2.815214 1 5.620665 -0.246326 -5.489940

1 4.258199 -1.051383 -6.322654 1 5.289761 -1.979766 -5.194389 1 -1.034550 1.008333 1.588789 1 0.733505 -1.340830 -1.791970 1 6 6.401748 -2.869395 0.398986 1 7.057740 -2.831348 -0.481757 1 6.170803 -3.910896 0.633008 1 6.914617 -2.407715 1.253952 6 5.150097 -0.896893 -0.157256 6 6.305166 -0.125474 -0.274922 1 7.294896 -0.541779 -0.127286 6 6.181487 1.227748 -0.591049 6 4.949988 1.823819 -0.789409 1 4.885918 2.881664 -1.025931 6 3.798701 1.034352 -0.670370 1 2.821279 1.489510 -0.811048 6 3.843928 -0.341938 -0.356922 6 2.020039 -0.512505 -3.369017 1 1.857863 -0.943259 -4.366990 1 2.693708 -1.133952 -2.779626 1 2.441107 0.496963 -3.463276 6 0.546517 -0.817334 1.851344 1 -0.441681 -0.417202 2.088808 1 0.482975 -1.914419 1.908167 6 1.965074 1.157415 2.677922 1 1.095294 1.825838 2.639860 1 2.512962 1.253496 1.736571 1 2.616811 1.512206 3.488130 6 1.539084 -0.302252 2.924590 6 2.792108 -1.190504 3.038529 1 3.416359 -0.865318 3.881856 1 3.398933 -1.149380 2.133411 1 2.513903 -2.238435 3.216518 6 0.790902 -0.372090 4.282889 1 1.448733 -0.057898 5.104629 1 0.451985 -1.394052 4.498670 1 -0.090094 0.283215 4.290299 6 -2.820620 -1.314305 -0.329562 6 -2.122921 -2.674104 -0.634703 1 -1.813778 -2.719901 -1.687435 1 -1.206567 -2.763298 -0.039195 6 -3.068440 -3.857395 -0.329628 1 -2.541740 -4.793665 -0.558732 6 -3.456325 -3.828617 1.162092 1 -4.112698 -4.677636 1.400570 1 -2.559361 -3.930755 1.788665 6 -4.174411 -2.500965 1.474511 1 -4.443898 -2.466740 2.538963 6 -3.234204 -1.311686 1.167099 1 -2.346362 -1.370632 1.806748 1 -3.751264 -0.376931 1.414588 6 -5.446168 -2.386445 0.611057 1 -6.134179 -3.213138 0.837999 1 -5.981096 -1.453927 0.843116 6 -5.053056 -2.418314 -0.879704 1 -5.953002 -2.322622 -1.502925 6 -4.338139 -3.745428 -1.197033 1 -4.073306 -3.788069 -2.263545 1 -5.008618 -4.593998 -1.000496 6 -4.110657 -1.230615 -1.193718 1 -3.864985 -1.249183 -2.262662 1 -4.646899 -0.295138 -1.007858 6 -2.106602 1.796111 -0.171501 6 -3.584901 2.118862 -0.502875 1 -3.785016 1.975294 -1.573662 1 -4.250847 1.442457 0.043795 6 -3.926665 3.574762 -0.103164 1 -4.978254 3.769373 -0.355204

S10

6 -3.712912 3.748155 1.415181 1 -4.374793 3.068059 1.970846 1 -3.978520 4.770294 1.719852 6 -2.238595 3.456463 1.758785 1 -2.081641 3.562659 2.840649 6 -1.882255 2.008801 1.350649 1 -2.491093 1.308526 1.934211 1 -0.835412 1.804924 1.594499 6 -1.327983 4.442855 1.001953 1 -1.555938 5.476341 1.299162 1 -0.275385 4.260420 1.258651 6 -1.544487 4.265634 -0.513075 1 -0.886936 4.950206 -1.066046 6 -1.201663 2.816117 -0.923023 1 -0.145600 2.604857 -0.707894 1 -1.340550 2.722384 -2.006745 6 -3.016664 4.556752 -0.866638 1 -3.273077 5.592534 -0.603297 1 -3.173674 4.455677 -1.950568 7 2.722807 -1.131091 -0.296265 8 5.157778 -2.241044 0.142980 8 0.783646 -0.481347 -2.651120 9 7.328139 1.975168 -0.701502 15 -1.508289 0.045902 -0.685059 46 0.752079 -0.539819 -0.206233 1 2.943999 -2.052034 0.068162 6 -0.188657 0.388003 -3.219690 1 -0.258302 0.196163 -4.301977 1 0.125861 1.432050 -3.084436 6 -1.539048 0.095168 -2.568430 1 -2.286981 0.809540 -2.931689 1 -1.856574 -0.896476 -2.902364 TS1 6 -6.395034 -2.342557 1.322200 1 -6.898949 -1.720489 2.073387 1 -6.211410 -3.336063 1.735613 1 -7.030168 -2.429303 0.430834 6 -5.041072 -0.547991 0.473717 6 -6.154838 0.245482 0.198875 1 -7.167752 -0.093043 0.380806 6 -5.952171 1.514323 -0.341920 6 -4.688227 2.021128 -0.597054 1 -4.571768 3.020842 -1.002876 6 -3.582088 1.223041 -0.291282 1 -2.575275 1.601430 -0.441441 6 -3.716459 -0.075457 0.231136 6 -0.360422 -1.221327 4.676887 1 -0.214544 -0.730888 5.653821 1 -0.478401 -2.297037 4.832720 1 -1.271452 -0.820077 4.207882 6 -1.672561 -2.082812 -0.949041 1 -0.597626 -2.260004 -0.872827 1 -2.215100 -2.897266 -0.474994 6 -1.541900 -0.515418 -2.958738 1 -0.452039 -0.473531 -2.855737 1 -1.962164 0.348449 -2.437509 1 -1.788440 -0.425680 -4.024834 6 -2.103754 -1.831857 -2.392309 6 -3.633343 -1.879443 -2.573858 1 -3.886193 -1.866281 -3.641886 1 -4.127807 -1.027130 -2.104539 1 -4.054011 -2.797124 -2.142902 6 -1.489141 -3.014347 -3.197341 1 -1.776880 -2.935744 -4.254255 1 -1.845587 -3.982842 -2.824821 1 -0.393700 -3.011103 -3.145031 6 2.918886 -1.035369 0.053771 6 2.493484 -2.424051 0.618439 1 2.525817 -2.418230 1.715473

1 1.449860 -2.626699 0.346832 6 3.408711 -3.543920 0.077555 1 3.077359 -4.504104 0.496664 6 3.312617 -3.585935 -1.460705 1 3.943062 -4.393326 -1.860341 1 2.279962 -3.804536 -1.768405 6 3.762028 -2.228486 -2.036132 1 3.686937 -2.246603 -3.132438 6 2.853951 -1.101171 -1.493747 1 1.817452 -1.260241 -1.819888 1 3.181365 -0.147267 -1.924724 6 5.221021 -1.950888 -1.619278 1 5.884463 -2.732332 -2.016911 1 5.562058 -0.995978 -2.045314 6 5.311043 -1.909618 -0.080650 1 6.345707 -1.698160 0.223967 6 4.866264 -3.267188 0.497148 1 4.948644 -3.257530 1.593557 1 5.526177 -4.068129 0.133525 6 4.396930 -0.784724 0.463695 1 4.497277 -0.745152 1.555025 1 4.750916 0.176484 0.078483 6 1.881215 1.988898 0.059496 6 3.338683 2.510060 0.037675 1 3.797555 2.439907 1.033585 1 3.946303 1.898940 -0.639595 6 3.386074 3.977949 -0.452113 1 4.431397 4.317350 -0.449541 6 2.818995 4.052524 -1.884715 1 3.425511 3.435874 -2.563947 1 2.870939 5.085056 -2.259033 6 1.356263 3.560684 -1.882306 1 0.951802 3.596140 -2.903363 6 1.300277 2.100457 -1.377149 1 1.860450 1.462201 -2.069655 1 0.266123 1.733252 -1.376298 6 0.516017 4.461876 -0.957315 1 0.534801 5.500707 -1.317584 1 -0.534577 4.139221 -0.965020 6 1.083309 4.383999 0.473173 1 0.479957 5.008268 1.146773 6 1.032398 2.923880 0.973168 1 -0.006704 2.568020 0.994216 1 1.400611 2.894506 2.006248 6 2.545896 4.872677 0.480230 1 2.599664 5.919600 0.148757 1 2.950345 4.840885 1.502627 7 -2.625956 -0.866184 0.552531 8 -5.117121 -1.815485 0.993946 8 0.766633 -1.045720 3.839822 9 -7.051775 2.279052 -0.612636 15 1.615153 0.205595 0.731806 46 -0.626817 -0.403032 0.516607 1 -2.927212 -1.698292 1.045035 6 1.046901 0.318564 3.565076 1 1.366241 0.820578 4.496134 1 0.137169 0.820437 3.201244 6 2.171567 0.372712 2.529690 1 2.742731 1.299292 2.651681 1 2.857841 -0.444388 2.768005 trans-2a 46 -0.905750 -0.503542 0.036746 7 -2.751232 -0.782434 -0.743890 15 1.405629 0.010790 0.272338 6 -1.484189 -0.511667 2.042480 6 -6.460204 -2.513686 -1.333148 6 -3.877538 0.002360 -0.622033 6 -3.810197 1.378489 -0.322202 6 -4.948526 2.186342 -0.232852

S11

6 -6.185110 1.603582 -0.450695 6 -6.328480 0.249416 -0.749434 6 -5.183516 -0.543409 -0.828836 6 -1.747776 -1.847222 2.761268 6 -2.826002 -2.685526 2.050515 6 -2.263937 -1.487569 4.181061 6 -0.466526 -2.688964 2.907852 6 1.630166 1.848222 -0.230662 6 1.045922 2.695602 0.940366 6 1.089540 4.202335 0.600832 6 0.237766 4.476137 -0.653331 6 0.801592 3.660162 -1.831914 6 0.761618 2.153286 -1.487951 6 3.081105 2.309467 -0.521512 6 3.111513 3.821814 -0.851866 6 2.256678 4.090629 -2.106478 6 2.549100 4.626054 0.338002 6 2.414314 -1.204402 -0.822903 6 2.120200 -0.945559 -2.325356 6 2.799325 -2.015383 -3.210005 6 2.270516 -3.414642 -2.839711 6 2.585873 -3.698359 -1.358045 6 4.110542 -3.652625 -1.135519 6 4.634971 -2.251059 -1.506515 6 4.324425 -1.960515 -2.988209 6 3.950152 -1.193963 -0.606087 6 1.896870 -2.633323 -0.476275 6 2.146633 -0.177032 1.986742 6 3.466143 0.468478 2.416058 6 4.940686 0.518228 4.267009 8 -5.206622 -1.886057 -1.117636 8 3.766672 -0.043696 3.709221 9 -7.317611 2.369764 -0.371974 1 -2.826864 1.810382 -0.157966 1 -4.876110 3.243824 0.001069 1 -7.322777 -0.150976 -0.908396 1 -7.102245 -2.438071 -0.445139 1 -6.239296 -3.564081 -1.533315 1 -6.979845 -2.078642 -2.197507 1 -0.732325 0.069826 2.586431 1 -2.407741 0.075914 1.977022 1 -2.471025 -3.038228 1.076509 1 -3.737964 -2.102078 1.880766 1 -3.089896 -3.564167 2.654519 1 -2.454070 -2.399121 4.763856 1 -3.200191 -0.918499 4.130601 1 -1.530713 -0.884814 4.731827 1 -0.673394 -3.614777 3.460905 1 0.311595 -2.143959 3.456310 1 -0.065547 -2.964590 1.926278 1 0.010452 2.385838 1.133281 1 1.608077 2.526155 1.865719 1 0.687663 4.765152 1.454389 1 0.249522 5.548960 -0.893262 1 -0.809711 4.201055 -0.468324 1 0.188526 3.828747 -2.727366 1 1.116481 1.581697 -2.351238 1 -0.274484 1.839965 -1.304443 1 3.491191 1.751751 -1.372173 1 3.736797 2.112612 0.333816 1 4.152516 4.118708 -1.040768 1 2.661441 3.537504 -2.966375 1 2.293342 5.157821 -2.367357 1 3.161653 4.455442 1.235541 1 2.596826 5.702522 0.121055 1 1.036095 -0.947395 -2.503781 1 2.495440 0.040687 -2.620974 1 2.568998 -1.797316 -4.261731 1 2.736490 -4.177087 -3.479992 1 1.186716 -3.468250 -3.013423

1 2.198843 -4.687596 -1.078383 1 4.348274 -3.880651 -0.086515 1 4.606902 -4.417672 -1.749257 1 5.719761 -2.203767 -1.338102 1 4.828150 -2.696435 -3.630740 1 4.713086 -0.971442 -3.271511 1 4.182008 -1.426261 0.439893 1 4.366996 -0.203441 -0.820997 1 2.086220 -2.861545 0.580844 1 0.809156 -2.676055 -0.618999 1 1.372679 0.149773 2.688299 1 2.236259 -1.258477 2.139734 1 4.292691 0.239217 1.729429 1 3.376673 1.563153 2.471923 1 5.823364 0.309664 3.641284 1 5.080304 0.057818 5.248239 1 4.844564 1.608858 4.390414 1 -3.026635 -1.753598 -0.868862 TStrans-2a 46 -0.826793 -0.413125 -0.031502 7 -2.834354 -0.717119 -0.266734 15 1.457346 -0.013382 0.251132 6 -2.305216 -0.944169 1.758070 6 -6.449368 -2.000253 -1.795729 6 -3.872118 0.194819 -0.366086 6 -3.726239 1.540450 0.014237 6 -4.777105 2.459702 -0.080997 6 -5.989421 2.018807 -0.581691 6 -6.195225 0.701058 -0.987836 6 -5.142608 -0.206947 -0.873610 6 -2.713933 -2.361073 2.174277 6 -4.218432 -2.622285 1.959954 6 -2.426150 -2.447753 3.698728 6 -1.881676 -3.443814 1.459675 6 1.823457 1.840143 -0.071131 6 1.173026 2.631170 1.103450 6 1.304105 4.154228 0.880857 6 0.577646 4.552834 -0.418066 6 1.211952 3.795995 -1.600441 6 1.083868 2.273469 -1.372379 6 3.312791 2.255885 -0.194435 6 3.431381 3.783588 -0.414584 6 2.702288 4.176711 -1.715334 6 2.796614 4.530531 0.776114 6 2.559676 -1.182228 -0.805904 6 2.472960 -0.788651 -2.305133 6 3.214346 -1.817191 -3.188769 6 2.582636 -3.211274 -3.011519 6 2.689605 -3.631655 -1.532244 6 4.174135 -3.687095 -1.118968 6 4.802176 -2.290900 -1.297222 6 4.699519 -1.864275 -2.775012 6 4.054125 -1.273722 -0.401460 6 1.941182 -2.604631 -0.653691 6 1.995432 -0.365110 2.024617 6 3.288778 0.158538 2.652186 6 4.552508 -0.035773 4.644885 8 -5.226661 -1.524341 -1.251288 8 3.415264 -0.471538 3.923901 9 -7.032449 2.895955 -0.695615 1 -2.754182 1.860452 0.378508 1 -4.651996 3.495372 0.217956 1 -7.164704 0.416378 -1.378711 1 -7.269966 -1.907581 -1.072069 1 -6.284096 -3.054442 -2.025933 1 -6.708532 -1.461223 -2.716253 1 -1.348858 -0.667583 2.213467 1 -3.049602 -0.182354 1.982158 1 -4.500056 -2.604637 0.903792

S12

1 -4.825250 -1.869554 2.478972 1 -4.491596 -3.606082 2.362775 1 -2.738856 -3.425423 4.088571 1 -2.974697 -1.675866 4.252744 1 -1.357634 -2.325656 3.912775 1 -2.135251 -4.437479 1.851909 1 -0.808542 -3.281023 1.607282 1 -2.067409 -3.451430 0.379815 1 0.113567 2.352794 1.185144 1 1.645859 2.371895 2.057663 1 0.850379 4.674548 1.735901 1 0.650229 5.638471 -0.576545 1 -0.491619 4.310149 -0.343812 1 0.689598 4.056442 -2.531152 1 1.490741 1.746308 -2.241579 1 0.026302 1.986222 -1.299794 1 3.782175 1.736071 -1.038556 1 3.875342 1.975985 0.704346 1 4.495669 4.046902 -0.491956 1 3.159188 3.664586 -2.574606 1 2.806146 5.256470 -1.895001 1 3.319722 4.272129 1.708538 1 2.904611 5.616296 0.641106 1 1.420639 -0.717242 -2.610891 1 2.924891 0.197343 -2.465351 1 3.131485 -1.503328 -4.238554 1 3.094090 -3.943402 -3.653027 1 1.529016 -3.191266 -3.323576 1 2.227094 -4.618395 -1.391726 1 4.264865 -4.011632 -0.072204 1 4.711870 -4.425689 -1.730671 1 5.857553 -2.317731 -0.991527 1 5.249315 -2.572398 -3.411475 1 5.164593 -0.878067 -2.919419 1 4.140974 -1.602753 0.640550 1 4.540908 -0.293929 -0.474519 1 1.982965 -2.927139 0.395819 1 0.879985 -2.572178 -0.931203 1 1.160075 -0.038294 2.653635 1 2.006308 -1.459299 2.099952 1 4.173849 -0.067099 2.042647 1 3.252700 1.248751 2.792588 1 5.484309 -0.256004 4.099187 1 4.557267 -0.577510 5.594243 1 4.510252 1.046589 4.847709 1 -3.135981 -1.653532 -0.509615 TSdiss 6 -6.297428 -2.886127 0.666101 1 -6.926465 -2.545392 1.499497 1 -6.008413 -3.926021 0.830891 1 -6.860836 -2.807567 -0.273302 6 -5.145808 -0.796009 0.388637 6 -6.340346 -0.087880 0.250607 1 -7.309271 -0.570565 0.297743 6 -6.280103 1.288344 0.039873 6 -5.079580. 1.975653 -0.032280 1 -5.072878 3.048589 -0.196003 6 -3.893232 1.251217 0.114674 1 -2.936582 1.764736 0.066562 6 -3.875898 -0.142383 0.324104 6 -1.631173 -0.410133 4.429221 1 -1.670575 0.442207 5.126831 1 -1.863254 -1.328620 4.974220 1 -2.371715 -0.261812 3.630725 6 -0.303425 -1.015313 -1.946628 1 0.442896 -0.296929 -2.295597 1 0.182250 -1.991742 -1.816993 6 -2.154284 0.229277 -3.164835 1 -1.443945 1.025212 -3.427056

1 -2.670897 0.522703 -2.247066 1 -2.900226 0.170854 -3.968603 6 -1.429982 -1.118224 -2.991217 6 -2.442502 -2.228188 -2.657544 1 -3.170875 -2.343037 -3.471257 1 -2.988775 -2.002477 -1.738734 1 -1.936066 -3.194249. -2.525393 6 -0.740074 -1.484106 -4.334349 1 -1.484790 -1.567817 -5.137358 1 -0.213156 -2.444567 -4.264811 1 -0.011651 -0.718978 -4.6318900 6 2.854155 -1.186768 0.310678 6 2.218476 -2.580427 0.596997 1 1.868770 -2.634820 1.636304 1 1.334505 -2.723716 -0.034023 6 3.237791 -3.711847 0.337783 1 2.753140 -4.674829 0.548338 6 3.689224 -3.666098 -1.135763 1 4.399030 -4.480196 -1.340915 1 2.827837 -3.818290 -1.801189 6 4.348954. -2.303029 -1.424482 1 4.663783 -2.258739 -2.476138 6 3.334104 -1.165223 -1.165639 1 2.482180 -1.272796 -1.845824 1 3.810942 -0.204693 -1.394508 6 5.573099. -2.116916. -0.505543 1 6.315152 -2.904964 -0.697203 1 6.065575 -1.156830 -0.718515 6 5.115632 -2.166117 0.966004 1 5.980239 -2.019857 1.628196 6 4.461075 -3.529819 1.258316 1 4.153274 -3.584323 2.312407 1 5.184864 -4.340714 1.093930 6 4.096836 -1.032000 1.233683 1 3.800802 -1.064542 2.288617 1 4.586862 -0.067624 1.069859 6 1.965592 1.874545 0.086293 6 3.420188 2.270378 0.444436 1 3.605266 2.143509 1.519617 1 4.129483 1.623501 -0.083416 6 3.701567 3.738422 0.044894 1 4.737450 3.983880 0.316843 6 3.510394 3.894151. -1.477757 1 4.213649 3.242357 -2.016244 1 3.733710 4.925860 -1.784187 6 2.058317 3.532917 -1.848820 1 1.918332 3.628554 -2.934164 6 1.758526 2.071663. -1.441411 1 2.406954 1.395271 -2.011198 1 0.723962 1.823868 -1.704430 6 1.088515. 4.479023 -1.114157 1 1.275994 5.520999 -1.410342 1 0.050610 4.248864 -1.392479 6 1.281359 4.316137 0.405947 1 0.581612 4.971319 0.942480 6 0.996282 2.852985 0.814248 1 -0.042792 2.592840 0.572013 1 1.106996 2.765759 1.902012 6 2.730813 4.678101 0.786513 1 2.941880 5.724261 0.523806 1 2.871222 4.587892 1.873534 7 -2.701263 -0.845100 0.496865 8 -5.085409 -2.150982 0.601869 8 -0.328097 -0.571650 3.889965 9 -7.458270 1.971379 -0.096468 15 1.459425 0.098302 0.611942 46 -0.754828 -0.488673 0.028264 1 -2.913516 -1.829166 0.646782 6 0.105701 0.559167 3.150000 1 0.223277 1.423051 3.826475

S13

1 -0.663700 0.826645 2.408515 6 1.450986 0.199748 2.490126 1 2.245609 0.875698 2.823863 1 1.711800 -0.794525 2.862754 trans-2b 46 0.959642 -0.741207 0.788017 7 2.821878 -1.451983 1.395993 15 -0.835963 0.206491 -0.481184 6 0.192714 -0.608947 2.741765 6 -2.155017 -1.058523 -1.084976 6 -1.424467 -2.145775 -1.929274 6 -2.407978 -3.251632 -2.376641 6 -3.031606 -3.933979 -1.145327 6 -3.776019 -2.874374 -0.311165 6 -4.893166 -2.236416 -1.162009 6 -4.272355 -1.565591 -2.404074 6 -3.520721 -2.620597 -3.238574 6 -3.290596 -0.457212 -1.953589 6 -2.779559 -1.782401 0.141390 6 -1.660288 1.820406 0.189033 6 -2.170359 2.768650 -0.932547 6 -2.740532 4.074111 -0.328676 6 -3.916133 3.742327 0.610228 6 -3.414025 2.830395 1.747291 6 -2.848176 1.522004 1.145955 6 -0.573092 2.576023 1.011426 6 -1.141111 3.886616 1.601427 6 -2.314008 3.556928 2.545092 6 -1.635153 4.800876 0.462960 6 -0.079125 0.738261 -2.114722 6 1.103432 1.702936 -2.069809 6 2.641283 2.755256 -3.531394 6 0.220061 -1.813894 3.708351 6 -0.392303 -3.076709 3.073100 6 1.638955 -2.143167 4.210081 6 -0.642872 -1.410898 4.934803 6 3.458273 -1.094741 0.232179 6 3.013931 -1.639186 -0.999853 6 3.592632 -1.283094 -2.230632 6 4.641460 -0.388392 -2.217651 6 5.143625 0.176920 -1.037037 6 4.552956 -0.163231 0.173449 6 6.047431 1.222102 1.433911 8 1.530853 1.883043 -3.413525 8 4.944083 0.329068 1.386632 9 5.242636 -0.029602 -3.392607 1 -0.980562 -1.705546 -2.828406 1 -0.606017 -2.583702 -1.341456 1 -1.852469 -3.990124 -2.970755 1 -2.249892 -4.411857 -0.538881 1 -3.723985 -4.727166 -1.461747 1 -4.211360 -3.342693 0.582179 1 -5.446893 -1.494608 -0.568111 1 -5.619053 -3.002416 -1.470055 1 -5.064037 -1.106488 -3.012270 1 -3.088016 -2.155990 -4.136381 1 -4.217607 -3.396897 -3.584812 1 -2.876017 0.044589 -2.837957 1 -3.850181 0.297502 -1.389940 1 -1.979552 -2.232950 0.738915 1 -3.300710 -1.072856 0.791265 1 -1.357982 3.029938 -1.619572 1 -2.946362 2.277769 -1.530697 1 -3.090627 4.714061 -1.150436 1 -4.720057 3.243350 0.049545 1 -4.343568 4.665938 1.025618 1 -4.248865 2.573791 2.413973 1 -2.526716 0.857117 1.956416 1 -3.652069 1.009948 0.607308

1 -0.206616 1.933432 1.817806 1 0.294846 2.807763 0.383399 1 -0.343357 4.390956 2.163838 1 -2.715436 4.478587 2.990233 1 -1.966423 2.925238 3.374374 1 -0.801053 5.061744 -0.204449 1 -2.021748 5.744443 0.873897 1 0.289782 -0.174970 -2.588739 1 -0.851137 1.150475 -2.773187 1 0.827021 2.679647 -1.646251 1 1.920210 1.288428 -1.459792 1 2.400088 3.762068 -3.152534 1 2.882624 2.821053 -4.595208 1 3.514973 2.367260 -2.987741 1 0.757022 0.230059 3.170854 1 -0.843908 -0.289340 2.603171 1 0.175316 -3.378318 2.185919 1 -1.434214 -2.906207 2.774746 1 -0.385112 -3.912069 3.786350 1 2.132399 -1.249406 4.616742 1 2.257941 -2.545380 3.405050 1 1.593907 -2.889424 5.014710 1 -0.666132 -2.223472 5.673849 1 -1.678605 -1.192334 4.643769 1 -0.236189 -0.519911 5.430311 1 2.260865 -2.422350 -0.961249 1 3.249940 -1.712594 -3.166292 1 5.976319 0.867557 -1.103454 1 6.957441 0.748268 1.042911 1 6.188022 1.467966 2.487985 1 5.840443 2.140531 0.868104 1 3.234387 -0.959184 2.185815 trans-2c 46 0.819557 -0.521978 0.318595 7 2.635098 -0.734784 -0.566186 15 -1.468655 0.056995 0.328578 6 0.687556 -1.265029 2.261184 6 3.811870 -0.015287 -0.516753 6 3.867642 1.301634 -0.018884 6 5.050749 2.045126 0.013419 6 6.207403 1.457074 -0.471326 6 6.227071 0.160394 -0.981119 6 5.037631 -0.569335 -0.999643 6 6.112409 -2.486759 -1.967411 6 1.942867 -1.849322 2.933139 6 2.521406 -3.040567 2.147557 6 1.485806 -2.361153 4.326708 6 3.025519 -0.774411 3.137975 6 -2.370169 -1.107947 -0.897320 6 -2.472209 -2.495599 -0.194927 6 -3.110547 -3.540509 -1.137974 6 -2.236129 -3.707307 -2.396033 6 -2.130444 -2.350361 -3.117159 6 -1.493870 -1.307530 -2.170040 6 -3.784065 -0.657613 -1.346699 6 -4.416128 -1.716885 -2.281747 6 -3.537383 -1.880102 -3.538155 6 -4.520808 -3.067990 -1.545766 6 -1.581341 1.915859 -0.148667 6 -1.108289 2.117773 -1.613581 6 -1.040178 3.621173 -1.964060 6 -0.047776 4.332891 -1.024300 6 -0.524808 4.168933 0.432399 6 -1.923400 4.796408 0.593723 6 -2.912031 4.079502 -0.346858 6 -2.442699 4.241734 -1.806562 6 -2.973910 2.576576 0.022834 6 -0.584232 2.665930 0.786339 6 -2.376709 -0.057875 1.967051

S14

6 -3.902099 -0.075429 2.087667 6 -5.587805 -0.029043 3.749202 8 4.941176 -1.853265 -1.477921 8 -4.199796 0.028803 3.474779 9 7.381169 2.161386 -0.455690 1 2.945596 1.736900 0.356893 1 5.074432 3.056977 0.405469 1 7.163014 -0.246703 -1.344873 1 6.529702 -1.943892 -2.826205 1 5.803356 -3.484904 -2.284232 1 6.876276 -2.572445 -1.182918 1 0.306246 -0.426260 2.856088 1 -0.090214 -2.036929 2.198311 1 2.914675 -2.717310 1.179554 1 1.753927 -3.805922 1.968047 1 3.339131 -3.513007 2.708003 1 2.337793 -2.779720 4.879335 1 0.726141 -3.148227 4.235448 1 1.060483 -1.549780 4.930780 1 3.879733 -1.184602 3.692884 1 2.631903 0.074378 3.713395 1 3.395198 -0.393870 2.182542 1 -1.469871 -2.827806 0.104452 1 -3.074308 -2.428835 0.718450 1 -3.180024 -4.497547 -0.602990 1 -2.674373 -4.461460 -3.065193 1 -1.236179 -4.067304 -2.116899 1 -1.490923 -2.449569 -4.004543 1 -1.372348 -0.362921 -2.709221 1 -0.488193 -1.634282 -1.875664 1 -3.721745 0.297266 -1.882034 1 -4.440427 -0.498717 -0.484027 1 -5.419072 -1.374172 -2.571757 1 -3.473160 -0.926432 -4.081886 1 -3.990910 -2.608644 -4.225203 1 -5.159680 -2.967218 -0.656155 1 -4.997146 -3.815357 -2.195969 1 -0.123940 1.653753 -1.760758 1 -1.804787 1.628455 -2.304503 1 -0.703918 3.722800 -3.004807 1 0.020429 5.398985 -1.283326 1 0.958484 3.908811 -1.144964 1 0.183814 4.659995 1.113057 1 -2.260803 4.709607 1.636586 1 -1.886990 5.869425 0.357958 1 -3.916262 4.509635 -0.228737 1 -2.419676 5.306459 -2.078562 1 -3.152285 3.753455 -2.490542 1 -3.303892 2.489404 1.064381 1 -3.724701 2.077737 -0.600618 1 -0.886618 2.554190 1.836539 1 0.413517 2.218383 0.696772 1 -1.991730 -0.949634 2.471098 1 -2.006266 0.788892 2.557207 1 -4.378688 0.752945 1.546052 1 -4.322456 -1.013416 1.695961 1 -6.130150 0.793923 3.256538 1 -5.703221 0.063543 4.831941 1 -6.022941 -0.986378 3.420482 1 2.821613 -1.659601 -0.947299 trans-2d 46 0.822784 -0.546906 -0.090637 7 2.737031 -1.059236 0.357128 15 -1.371570 0.034558 0.544470 6 0.421081 -0.636337 -2.144946 6 6.345050 -3.077453 0.113455 6 -1.732705 1.919525 0.373779 6 -0.619354 2.686982 1.150268 6 -0.789494 4.215533 0.992192

6 -0.701528 4.608465 -0.493781 6 -1.810871 3.874327 -1.269560 6 -3.190852 4.283793 -0.716139 6 -3.275946 3.904200 0.775868 6 -2.163138 4.631093 1.556884 6 -3.109763 2.371962 0.926016 6 -1.616460 2.348590 -1.116396 6 -2.856876 -1.049645 -0.040581 6 -4.030788 -1.100863 0.976412 6 -5.146478 -2.048299 0.474061 6 -5.679710 -1.554663 -0.885118 6 -4.526492 -1.539398 -1.907680 6 -3.417474 -0.581915 -1.412262 6 -2.310645 -2.498165 -0.223655 6 -3.426458 -3.450964 -0.708367 6 -3.957823 -2.962423 -2.069797 6 -4.577064 -3.472485 0.317670 6 -1.361172 -0.176427 2.410262 6 -0.894189 -1.529057 2.944631 6 -0.263359 -2.569717 4.973020 6 1.559866 -0.359362 -3.144778 6 2.165203 1.040833 -2.930199 6 2.664440 -1.428866 -3.080973 6 0.920189 -0.409276 -4.559181 6 3.913437 -0.338324 0.412947 6 3.926800 1.060626 0.580621 6 5.110916 1.797753 0.665258 6 6.313860 1.114942 0.588039 6 6.377999 -0.267862 0.430226 6 5.184930 -0.986583 0.339796 8 -0.744974 -1.391340 4.351410 8 5.129026 -2.349652 0.183940 9 7.490270 1.808900 0.673162 1 -0.657906 2.452273 2.219381 1 0.367227 2.372869 0.784713 1 0.010028 4.712945 1.557801 1 0.284083 4.341340 -0.899588 1 -0.811149 5.696549 -0.605632 1 -1.749077 4.127923 -2.336712 1 -3.990996 3.783383 -1.280925 1 -3.342589 5.365415 -0.839863 1 -4.258221 4.190400 1.176550 1 -2.225408 4.382899 2.626164 1 -2.293516 5.719395 1.473412 1 -3.210484 2.094975 1.983732 1 -3.922978 1.874692 0.384688 1 -0.627884 2.069274 -1.496032 1 -2.356168 1.830611 -1.733464 1 -3.680235 -1.461636 1.950350 1 -4.447670 -0.100232 1.138659 1 -5.959520 -2.052621 1.213049 1 -6.109350 -0.547536 -0.782263 1 -6.488785 -2.211285 -1.235199 1 -4.894427 -1.174072 -2.876330 1 -2.612895 -0.535114 -2.156027 1 -3.841416 0.424395 -1.325939 1 -1.486236 -2.496046 -0.943979 1 -1.897752 -2.875211 0.718901 1 -3.003655 -4.459355 -0.814312 1 -4.738340 -3.641980 -2.440501 1 -3.150191 -2.965524 -2.815224 1 -4.215034 -3.843932 1.287150 1 -5.366893 -4.161678 -0.013194 1 -0.649214 0.561288 2.789657 1 -2.338304 0.071989 2.838255 1 -1.620149 -2.329109 2.734076 1 0.066427 -1.813889 2.485983 1 -0.958059 -3.412942 4.828006 1 -0.179529 -2.355102 6.041356 1 0.725810 -2.853186 4.581582

S15

1 0.062954 -1.669597 -2.251338 1 -0.410669 0.041970 -2.350090 1 2.637163 1.120335 -1.946547 1 1.393433 1.818881 -3.003022 1 2.927428 1.257130 -3.690541 1 2.248126 -2.431929 -3.247355 1 3.162955 -1.426254 -2.108933 1 3.420758 -1.249484 -3.856496 1 1.679787 -0.225058 -5.330919 1 0.137174 0.351659 -4.671444 1 0.470259 -1.390227 -4.759856 1 2.968342 1.567545 0.653322 1 5.101008 2.875294 0.794914 1 7.348786 -0.746153 0.377639 1 6.950772 -2.759705 -0.745806 1 6.060795 -4.124351 -0.010238 1 6.930630 -2.963779 1.035605 1 2.951413 -2.049911 0.265949 3aP 46 -2.590463 1.048179 -0.576790 7 -1.216419 2.441374 -1.122994 15 3.441527 -0.439522 -0.321056 15 -3.294187 -1.002445 0.344076 6 -4.540496 1.523451 -1.146361 6 1.030576 5.041560 -3.419247 6 4.045080 1.058062 0.733353 6 3.238124 2.308902 0.270624 6 3.548566 3.533408 1.161107 6 3.174188 3.231461 2.623750 6 3.981236 2.011836 3.106126 6 5.490489 2.321857 3.018029 6 5.866334 2.638954 1.555553 6 5.054150 3.855914 1.069774 6 5.552229 1.410585 0.666499 6 3.651464 0.792340 2.216163 6 4.688094 -1.910509 -0.187317 6 6.004319 -1.765697 -0.992822 6 6.862624 -3.048668 -0.881918 6 7.209322 -3.314331 0.596969 6 5.906419 -3.499563 1.401132 6 5.049475 -2.217019 1.290858 6 3.915068 -3.152238 -0.728596 6 4.774102 -4.432665 -0.634515 6 5.123219 -4.702914 0.841675 6 6.072602 -4.246969 -1.446378 6 3.749962 0.214790 -2.063829 6 3.225894 -0.661623 -3.196464 6 2.830291 -0.621769 -5.528874 6 -4.787061 2.717141 -2.086243 6 -4.038009 2.556767 -3.422661 6 -6.312268 2.724115 -2.381287 6 -4.414511 4.056603 -1.426854 6 -0.817417 3.639375 -0.568928 6 -1.142735 4.004852 0.752808 6 -0.723513 5.209767 1.325176 6 0.044651 6.068575 0.556675 6 0.404950 5.773531 -0.757136 6 -0.025864 4.568533 -1.313790 6 -2.582640 -1.098513 2.119194 6 -3.429038 -0.119374 2.987851 6 -2.889875 -0.068101 4.435255 6 -1.435209 0.440033 4.427789 6 -0.572738 -0.516884 3.582791 6 -1.116615 -0.568713 2.135971 6 -2.597738 -2.506069 2.769747 6 -2.064500 -2.437598 4.220274 6 -0.610174 -1.927065 4.205577 6 -2.941491 -1.480585 5.052867 6 -2.687442 -2.419705 -0.801074

6 -1.137099 -2.489020 -0.777669 6 -0.618632 -3.515862 -1.808414 6 -1.073621 -3.114062 -3.224476 6 -2.613938 -3.075541 -3.270232 6 -3.176024 -4.470378 -2.929993 6 -2.720622 -4.866144 -1.512261 6 -1.180024 -4.909139 -1.459632 6 -3.257346 -3.830142 -0.494070 6 -3.128427 -2.038170 -2.246801 6 -5.147339 -1.265376 0.481467 6 -5.788400 -2.325801 1.379337 6 -7.912726 -3.258543 1.848087 8 3.280392 0.099668 -4.399386 8 0.266595 4.174566 -2.595931 8 -7.171793 -2.355199 1.047963 9 0.473456 7.254346 1.091956 1 3.494936 2.570998 -0.761652 1 2.160777 2.094938 0.288047 1 2.959992 4.385668 0.798014 1 2.096605 3.031931 2.702056 1 3.384320 4.105324 3.257337 1 3.713639 1.774163 4.145668 1 6.076109 1.464418 3.381759 1 5.739408 3.174993 3.665558 1 6.941475 2.858905 1.489429 1 5.326599 4.103074 0.033228 1 5.291196 4.738398 1.681341 1 5.845989 1.623361 -0.370559 1 6.163113 0.565056 1.004599 1 2.576337 0.571549 2.271328 1 4.174298 -0.086255 2.606938 1 5.785994 -1.576606 -2.050946 1 6.581844 -0.906511 -0.631492 1 7.786723 -2.909180 -1.460325 1 7.790443 -2.475161 1.006124 1 7.839496 -4.211262 0.683989 1 6.146688 -3.673318 2.459516 1 4.132056 -2.333545 1.885093 1 5.611468 -1.384445 1.727020 1 2.988207 -3.281841 -0.153869 1 3.615261 -2.995448 -1.771809 1 4.200535 -5.277451 -1.041615 1 5.722556 -5.620711 0.930790 1 4.204828 -4.862340 1.425223 1 5.835262 -4.077423 -2.506748 1 6.682824 -5.160484 -1.398050 1 3.190223 1.152240 -2.125613 1 4.803769 0.456262 -2.246175 1 3.829052 -1.573724 -3.324473 1 2.186285 -0.971476 -2.998102 1 3.450591 -1.515013 -5.710398 1 2.907475 0.047206 -6.390173 1 1.781432 -0.939777 -5.412829 1 -4.938171 0.613451 -1.608920 1 -5.053603 1.685140 -0.189138 1 -4.281778 1.597721 -3.899487 1 -2.954893 2.597356 -3.272866 1 -4.315161 3.357670 -4.121017 1 -6.896688 2.829472 -1.458516 1 -6.629319 1.798224 -2.878181 1 -6.570428 3.564542 -3.039763 1 -4.674048 4.896702 -2.084788 1 -3.345191 4.111303 -1.211318 1 -4.958270 4.194157 -0.482497 1 -1.753220 3.314861 1.329729 1 -0.988670 5.476458 2.343448 1 1.003558 6.486901 -1.311353 1 0.519638 6.002610 -3.566968 1 1.132284 4.530775 -4.378723 1 2.027634 5.219131 -2.994464

S16

1 -3.396903 0.883784 2.541899 1 -4.481076 -0.425116 3.012056 1 -3.520812 0.615807 5.019352 1 -1.047764 0.494104 5.455228 1 -1.390288 1.456577 4.013609 1 0.462660 -0.153320 3.549404 1 -0.461641 -1.201337 1.529613 1 -1.080001 0.434594 1.692355 1 -1.967251 -3.192872 2.192449 1 -3.608766 -2.928502 2.775774 1 -2.100256 -3.446092 4.655402 1 0.026466 -2.614020 3.629637 1 -0.207305 -1.900038 5.228080 1 -3.978938 -1.845152 5.082391 1 -2.585701 -1.451369 6.092441 1 -0.711278 -1.499004 -0.985367 1 -0.787510 -2.787538 0.216926 1 0.478175 -3.533312 -1.760139 1 -0.689485 -3.831694 -3.963659 1 -0.662763 -2.129451 -3.487755 1 -2.948959 -2.773400 -4.271879 1 -4.274094 -4.461570 -2.987234 1 -2.823673 -5.210670 -3.662321 1 -3.128596 -5.853031 -1.253123 1 -0.800618 -5.660492 -2.166786 1 -0.841540 -5.213947 -0.458587 1 -4.351775 -3.815205 -0.559287 1 -2.995611 -4.148837 0.521116 1 -4.223769 -1.981059 -2.310528 1 -2.742005 -1.043201 -2.499067 1 -5.574798 -0.293352 0.748080 1 -5.485024 -1.457057 -0.543506 1 -5.353939 -3.323543 1.230298 1 -5.676598 -2.070921 2.443348 1 -7.545707 -4.291303 1.734300 1 -8.950551 -3.207798 1.509572 1 -7.866791 -2.982381 2.913726 1 -0.902907 2.394991 -2.089822 3aT 46 -0.640689 -0.839394 -0.327412 7 -2.579501 -0.492842 -0.816340 15 1.669766 -0.540699 0.142067 6 -0.912931 -2.771811 0.406231 6 -6.288399 -1.146909 -2.525907 6 -3.696113 -0.477887 -0.007734 6 -3.621666 -0.229933 1.378338 6 -4.755940 -0.173753 2.195483 6 -5.995745 -0.368415 1.611639 6 -6.145796 -0.620748 0.248641 6 -5.004239 -0.678889 -0.551023 6 -1.035366 -3.955896 -0.571535 6 -2.162232 -3.750216 -1.600348 6 -1.381474 -5.200177 0.290906 6 0.283511 -4.233484 -1.317260 6 1.811312 0.509876 1.738047 6 1.477588 -0.436423 2.931294 6 1.480807 0.343721 4.265615 6 0.407746 1.447974 4.222029 6 0.719488 2.405751 3.055688 6 0.720459 1.622001 1.723247 6 3.188216 1.176488 1.988428 6 3.178134 1.949702 3.328737 6 2.101680 3.052469 3.278271 6 2.869191 0.978421 4.486252 6 2.469803 0.297887 -1.390194 6 1.940569 1.748951 -1.541345 6 2.450826 2.382921 -2.854120 6 1.965267 1.553238 -4.058630 6 2.512272 0.117180 -3.939501

6 4.053418 0.149739 -3.928448 6 4.533355 0.977934 -2.720086 6 3.992246 2.417284 -2.834767 6 4.020847 0.324245 -1.413036 6 1.996516 -0.520317 -2.629996 6 2.693182 -2.089367 0.414679 6 4.073969 -2.088608 1.075083 6 5.848317 -3.577040 1.564607 8 -5.034408 -0.917410 -1.903894 8 4.587196 -3.409669 0.943118 9 -7.124668 -0.315908 2.385625 1 -2.636383 -0.078860 1.810797 1 -4.677203 0.016386 3.261299 1 -7.142005 -0.766949 -0.151958 1 -6.787372 -2.029904 -2.104200 1 -6.072162 -1.321291 -3.581876 1 -6.947621 -0.273800 -2.427701 1 -0.105587 -2.956298 1.123211 1 -1.850608 -2.635541 0.958193 1 -1.915459 -2.940386 -2.295009 1 -3.109556 -3.495479 -1.112218 1 -2.315405 -4.665466 -2.187878 1 -1.467002 -6.094650 -0.340990 1 -2.335255 -5.065948 0.815653 1 -0.605894 -5.393968 1.042705 1 0.175904 -5.101911 -1.980627 1 1.101690 -4.451340 -0.620233 1 0.575937 -3.374701 -1.931856 1 0.492535 -0.894623 2.773803 1 2.203498 -1.254315 3.000319 1 1.259916 -0.358484 5.081209 1 0.390157 1.998358 5.173681 1 -0.588419 1.002997 4.090884 1 -0.051103 3.186049 2.998505 1 0.876965 2.319099 0.895320 1 -0.263641 1.163351 1.560061 1 3.421709 1.874031 1.175436 1 3.989662 0.428909 2.008819 1 4.167570 2.403440 3.479845 1 2.324226 3.760608 2.467191 1 2.105586 3.627613 4.215240 1 3.640074 0.195747 4.541183 1 2.891512 1.514850 5.445460 1 0.844144 1.770511 -1.523560 1 2.281639 2.365105 -0.701724 1 2.053150 3.403837 -2.922282 1 2.307130 2.011907 -4.997641 1 0.867046 1.540376 -4.088522 1 2.159184 -0.487683 -4.785942 1 4.454648 -0.872504 -3.870907 1 4.430237 0.589567 -4.862802 1 5.631908 0.994661 -2.694503 1 4.374638 2.890466 -3.750451 1 4.346910 3.025259 -1.989612 1 4.413446 -0.697843 -1.356056 1 4.416199 0.874614 -0.551381 1 2.358267 -1.555404 -2.564469 1 0.899917 -0.569737 -2.644986 1 2.056113 -2.779508 0.976102 1 2.796458 -2.536923 -0.580310 1 4.766924 -1.377144 0.605843 1 4.008013 -1.831233 2.142082 1 6.604916 -2.906071 1.126971 1 6.151002 -4.614122 1.399614 1 5.790941 -3.385986 2.648238 1 -2.844124 -0.789655 -1.752642 8 -1.043543 3.805849 -1.144907 6 -2.352792 3.282020 -1.403247 1 -2.336892 2.210711 -1.190349 1 -2.600834 3.432033 -2.467994

S17

6 -3.296732 4.097382 -0.499950 6 -1.206410 5.220501 -1.051830 1 -1.238534 5.656608 -2.064669 1 -0.333634 5.622406 -0.528892 1 -3.435599 3.591071 0.460287 6 -2.545910 5.446806 -0.313266 1 -4.285828 4.223269 -0.952637 1 -3.096238 6.294482 -0.735736 1 -2.379496 5.659215 0.747899 3aT' 46 -0.574438 1.353500 -0.124876 7 -2.520429 1.325056 0.472549 15 1.589411 0.442103 -0.335813 6 0.036884 3.158756 -0.968843 6 -6.082540 2.176978 2.394923 6 -0.900900 4.376621 -0.889431 6 -1.239379 4.740219 0.568712 6 -0.120373 5.563342 -1.518500 6 -2.192983 4.162867 -1.696748 6 -3.706929 1.090332 -0.18994 6 -3.749722 0.570772 -1.499519 6 -4.950171 0.301384 -2.164152 6 -6.139011 0.554820 -1.500604 6 -6.173969 1.073267 -0.207263 6 -4.966360 1.341654 0.438703 6 1.437432 -1.169388 -1.357711 6 1.239623 -0.746515 -2.844476 6 1.024359 -1.989198 -3.739265 6 -0.240545 -2.742931 -3.285357 6 -0.067593 -3.181324 -1.818841 6 0.152004 -1.936806 -0.928509 6 2.643121 -2.138876 -1.257081 6 2.417962 -3.373770 -2.162593 6 1.149711 -4.120279 -1.703358 6 2.249408 -2.919780 -3.626676 6 2.269549 0.164278 1.439120 6 1.449503 -0.938619 2.161992 6 1.885067 -1.063308 3.639296 6 1.657383 0.2757013 4.367401 6 2.491085 1.374697 3.679240 6 3.986390 1.006021 3.743246 6 4.209258 -0.333413 3.013561 6 3.379580 -1.438034 3.697921 6 3.777528 -0.189032 1.533633 6 2.048139 1.503877 2.204830 6 2.882326 1.510205 -1.175982 6 4.203516 0.963203 -1.720915 6 6.225492 1.734558 -2.679284 8 -4.882299 1.854455 1.710989 8 4.983543 2.091404 -2.100196 9 -7.330743 0.295919 -2.124136 1 0.988735 3.404874 -0.485837 1 0.231866 2.896899 -2.017711 1 -0.326742 4.885258 1.162427 1 -1.830981 3.950604 1.041847 1 -1.817924 5.672635 0.612057 1 0.150552 5.354908 -2.561268 1 0.803459 5.775417 -0.965190 1 -0.735195 6.473542 -1.507807 1 -2.810521 5.070925 -1.686753 1 -2.786670 3.342731 -1.287026 1 -1.966199 3.927476 -2.745275 1 -2.802017 0.389760 -1.999980 1 -4.961575 -0.092823 -3.175481 1 -7.134607 1.257497 0.259108 1 -6.662030 2.932852 1.848053 1 -5.777201 2.582238 3.361777 1 -6.703922 1.285058 2.553222 1 0.373551 -0.075690 -2.922382

1 2.108611 -0.190960 -3.214951 1 0.907615 -1.654033 -4.779132 1 -0.409387 -3.618949 -3.927999 1 -1.123549 -2.096624 -3.387468 1 -0.967190 -3.697586 -1.463942 1 0.209554 -2.254621 0.116046 1 -0.716616 -1.270038 -1.006405 1 2.768006 -2.475933 -0.221201 1 3.575909 -1.640663 -1.545908 1 3.291880 -4.034814 -2.077826 1 1.264159 -4.463018 -0.665271 1 0.995593 -5.017093 -2.320296 1 3.155591 -2.399477 -3.970902 1 2.118393 -3.794701 -4.279101 1 0.377414 -0.708668 2.105992 1 1.597382 -1.906598 1.669962 1 1.285489 -1.851572 4.114277 1 1.945967 0.186106 5.424424 1 0.591070 0.540692 4.346951 1 2.323188 2.337723 4.180422 1 4.592904 1.796639 3.278191 1 4.313540 0.926610 4.789740 1 5.275343 -0.598399 3.041456 1 3.700915 -1.558057 4.742343 1 3.548145 -2.404140 3.200300 1 4.378348 0.604600 1.074206 1 3.997191 -1.118224 0.995644 1 2.614034 2.315386 1.726998 1 0.988611 1.784014 2.155018 1 2.367769 2.025059 -1.993989 1 3.125686 2.294470 -0.449464 1 4.753409 0.369602 -0.978187 1 4.040595 0.323744 -2.600487 1 6.847148 1.158482 -1.975072 1 6.739349 2.665355 -2.932006 1 6.085023 1.139251 -3.595670 1 -2.715025 1.752140 1.375154 8 -2.416789 -3.824042 0.904937 1 -3.343819 -2.521203 -0.418606 6 -3.353153 -2.752234 0.651616 1 -3.017909 -1.861111 1.196150 6 -4.721094 -3.245530 1.144607 6 -4.329395 -4.259940 2.232018 1 -5.348066 -2.428261 1.514260 1 -4.093001 -3.744671 3.171719 1 -5.266084 -3.747220 0.335251 1 -5.108388 -5.002554 2.436164 6 -3.063466 -4.878402 1.630470 1 -2.359050 -5.258878 2.378664 1 -3.314330 -5.700573 0.941095 3bP 46 2.519885 0.715765 -0.702258 7 1.745647 2.589383 -0.791348 15 2.807233 -1.393629 0.317932 15 -4.216742 -0.569536 0.088245 6 3.820492 0.382579 -2.305619 6 1.702236 -2.782001 -0.425337 6 0.216737 -2.322007 -0.314775 6 -0.728908 -3.342650 -0.986875 6 -0.372749 -3.492147 -2.477287 6 1.085277 -3.973764 -2.598048 6 1.242992 -5.336736 -1.893854 6 0.875506 -5.188764 -0.402896 6 -0.582820 -4.705137 -0.279893 6 1.828519 -4.165691 0.263236 6 2.023847 -2.937694 -1.939275 6 4.586543 -2.017480 0.707300 6 4.674188 -2.895003 1.986668 6 6.142035 -3.292930 2.273210

S18

6 6.707624 -4.088870 1.080138 6 6.657114 -3.212066 -0.186625 6 5.191422 -2.816728 -0.480758 6 5.473441 -0.754157 0.921644 6 6.936068 -1.151930 1.221225 6 7.505753 -1.943825 0.028005 6 6.987890 -2.022193 2.491935 6 2.021626 -1.143182 2.006402 6 2.572759 -0.000382 2.855958 6 2.075425 1.224969 4.816765 6 3.534737 1.090347 -3.645281 6 2.099988 0.822211 -4.139917 6 3.786188 2.606169 -3.564744 6 4.528872 0.488537 -4.675891 6 2.268276 3.808518 -0.409520 6 3.420921 3.915503 0.394058 6 3.934630 5.146656 0.812351 6 3.276524 6.300006 0.418598 6 2.134837 6.270649 -0.379698 6 1.639985 5.033139 -0.793585 6 -0.135151 6.050274 -2.051642 6 -5.900147 -0.561230 -0.830356 6 -6.170959 -2.032058 -1.266382 6 -7.434268 -2.124126 -2.150894 6 -7.237748 -1.282376 -3.426582 6 -6.982608 0.183715 -3.027040 6 -5.720527 0.266028 -2.139347 6 -7.144681 -0.024040 -0.079470 6 -8.405244 -0.120488 -0.972104 6 -8.199444 0.723050 -2.246957 6 -8.650308 -1.592002 -1.363985 6 -3.948310 1.028171 1.125284 6 -4.141051 2.276260 0.222416 6 -3.719375 3.566518 0.960972 6 -2.233381 3.479307 1.360545 6 -2.028527 2.264260 2.286521 6 -2.889897 2.429999 3.554339 6 -4.375786 2.518714 3.151649 6 -4.586975 3.733097 2.225464 6 -4.786617 1.219424 2.416229 6 -2.445664 0.977906 1.540401 6 -4.339751 -1.939679 1.385978 6 -5.556022 -2.183806 2.278975 6 -6.277085 -3.585694 4.046421 8 1.684055 0.173112 3.951299 8 0.525743 4.885289 -1.584044 8 -5.215919 -3.237446 3.178657 9 3.753696 7.520149 0.817435 1 -0.080798 -2.230504 0.735037 1 0.092228 -1.332671 -0.774283 1 -1.757092 -2.972634 -0.883852 1 -0.499943 -2.531378 -2.995077 1 -1.052583 -4.209256 -2.959407 1 1.360186 -4.069840 -3.657534 1 2.276194 -5.700003 -1.996510 1 0.593897 -6.085811 -2.369172 1 0.991186 -6.156031 0.105546 1 -0.865830 -4.615505 0.778594 1 -1.263121 -5.441762 -0.730519 1 1.591814 -4.085800 1.332545 1 2.854165 -4.543721 0.187741 1 1.907566 -1.967798 -2.435884 1 3.062760 -3.250930 -2.088378 1 4.280904 -2.350909 2.853293 1 4.066570 -3.800188 1.877297 1 6.164830 -3.914748 3.178789 1 6.126432 -5.009917 0.927883 1 7.742662 -4.395854 1.286823 1 7.044766 -3.777555 -1.045117 1 5.150872 -2.218608 -1.398932

1 4.611724 -3.727807 -0.662919 1 5.436783 -0.120824 0.029852 1 5.087047 -0.148675 1.749326 1 7.523340 -0.236130 1.373491 1 8.553597 -2.216653 0.217942 1 7.495704 -1.322403 -0.878433 1 6.606835 -1.457336 3.354937 1 8.027242 -2.295197 2.723251 1 0.975158 -0.896709 1.807269 1 2.027707 -2.073869 2.585155 1 3.580778 -0.220903 3.238983 1 2.631141 0.927261 2.264126 1 3.064850 1.030587 5.261457 1 2.107852 2.189120 4.286703 1 4.784855 0.714226 -1.899015 1 3.861799 -0.697167 -2.467518 1 1.361886 1.249904 -3.453092 1 1.900554 -0.254244 -4.221241 1 1.941587 1.266428 -5.131842 1 4.813392 2.817623 -3.239506 1 3.105775 3.083287 -2.856335 1 3.645594 3.073229 -4.548613 1 4.400758 0.965919 -5.656733 1 4.370210 -0.589872 -4.804065 1 5.569118 0.643410 -4.362295 1 3.919046 2.994190 0.685414 1 4.825698 5.209310 1.429105 1 1.664985 7.206037 -0.659580 1 -0.534842 6.643878 -1.218427 1 -0.960093 5.697915 -2.674151 1 0.537631 6.674598 -2.654941 1 -5.302013 -2.419594 -1.817381 1 -6.305140 -2.678766 -0.391893 1 -7.600748 -3.176241 -2.421730 1 -8.126623 -1.353404 -4.070202 1 -6.388862 -1.669330 -4.008428 1 -6.821935 0.791611 -3.928396 1 -5.514535 1.315552 -1.905180 1 -4.848927 -0.110261 -2.691686 1 -6.987048 1.022089 0.210006 1 -7.311074 -0.586566 0.846972 1 -9.269457 0.261893 -0.410763 1 -8.041311 1.778191 -1.980488 1 -9.100342 0.684211 -2.876331 1 -8.814976 -2.201832 -0.463567 1 -9.560880 -1.674632 -1.974888 1 -3.552983 2.167314 -0.699490 1 -5.192861 2.368854 -0.074141 1 -3.874550 4.423473 0.290163 1 -1.924369 4.401722 1.873076 1 -1.600437 3.384432 0.467894 1 -0.969037 2.183097 2.562341 1 -2.732307 1.579886 4.233979 1 -2.590424 3.336075 4.100798 1 -4.998345 2.626389 4.051320 1 -4.318516 4.661002 2.750768 1 -5.648453 3.818563 1.949041 1 -4.626380 0.372537 3.093685 1 -5.858436 1.252263 2.183633 1 -2.259757 0.109608 2.187910 1 -1.819691 0.849884 0.648312 1 -4.130877 -2.872022 0.847413 1 -3.470444 -1.784794 2.037461 1 -5.837361 -1.290628 2.852982 1 -6.433350 -2.487144 1.688891 1 -6.581893 -2.732620 4.674309 1 -5.914923 -4.391568 4.690422 1 -7.156872 -3.941231 3.485398 1 0.954910 2.734544 -1.414854 1 1.329242 1.276340 5.613611

S19

3bP' 46 1.910683 0.997484 0.622818 7 0.556009 2.443969 1.045746 15 -3.227903 -0.506080 -0.094065 15 2.612966 -0.966087 -0.494057 6 3.672841 1.322748 1.702013 6 -1.855397 5.057895 3.139767 6 -3.807240 0.967807 -1.192372 6 -2.822190 2.148312 -0.939885 6 -3.114311 3.329207 -1.892239 6 -2.968690 2.876706 -3.356855 6 -3.956142 1.726315 -3.628503 6 -5.399726 2.214207 -3.383638 6 -5.545167 2.680492 -1.919811 6 -4.553067 3.829337 -1.648891 6 -5.247010 1.493878 -0.970269 6 -3.642621 0.546103 -2.681771 6 -4.630434 -1.830525 0.057634 6 -5.793949 -1.482236 1.019728 6 -6.785060 -2.665218 1.137510 6 -7.370319 -2.989687 -0.251658 6 -6.225172 -3.375009 -1.209726 6 -5.234190 -2.192830 -1.326175 6 -3.918377 -3.113403 0.586358 6 -4.908472 -4.291273 0.720243 6 -5.497340 -4.619389 -0.665435 6 -6.046337 -3.903738 1.685945 6 -3.231931 0.303909 1.610385 6 -2.684056 -0.552634 2.746827 6 -2.033278 -0.412569 5.017237 6 3.606881 2.074024 3.046857 6 2.597651 1.425791 4.014296 6 5.023293 1.963554 3.676069 6 3.279931 3.566551 2.865817 6 0.421041 3.735335 0.577705 6 1.072852 4.188954 -0.585735 6 0.914726 5.488553 -1.076862 6 0.079195 6.353325 -0.389079 6 -0.597548 5.973607 0.768526 6 -0.422906 4.674463 1.247456 6 2.414600 -2.547212 0.567843 6 0.911190 -2.628109 0.970082 6 0.661201 -3.831269 1.907372 6 1.490706 -3.670652 3.195488 6 2.984461 -3.600341 2.824246 6 3.225493 -2.394688 1.887140 6 2.826485 -3.877334 -0.115000 6 2.566611 -5.074675 0.830484 6 3.401800 -4.904238 2.115559 6 1.068848 -5.135333 1.191916 6 4.265457 -0.906754 -1.472425 6 5.472708 -1.178453 -0.533849 6 6.808254 -0.991806 -1.289543 6 6.909270 0.451182 -1.821791 6 5.735501 0.720484 -2.784301 6 5.800922 -0.266951 -3.965624 6 5.696492 -1.707147 -3.427184 6 6.869158 -1.985544 -2.466279 6 4.350507 -1.877283 -2.681931 6 4.398909 0.543563 -2.027319 6 1.284835 -1.028110 -1.826820 6 0.933220 -2.289152 -2.624363 6 -0.297950 -2.937474 -4.537683 8 -2.518175 0.284859 3.887366 8 -1.033681 4.188926 2.376573 8 0.178854 -1.860998 -3.751980 9 -0.099205 7.630537 -0.850654 1 -2.914220 2.514352 0.088031 1 -1.783867 1.812889 -1.060476

1 -2.398833 4.133494 -1.677773 1 -1.938640 2.545211 -3.549714 1 -3.166689 3.719494 -4.035345 1 -3.852995 1.383762 -4.667982 1 -6.114167 1.404980 -3.596070 1 -5.641144 3.040653 -4.067736 1 -6.573409 3.027169 -1.742520 1 -4.659423 4.185699 -0.613973 1 -4.774645 4.683196 -2.305398 1 -5.376442 1.814429 0.072736 1 -5.982643 0.701734 -1.154041 1 -2.616225 0.193469 -2.851296 1 -4.307078 -0.289750 -2.923205 1 -5.409705 -1.242752 2.018562 1 -6.325521 -0.591168 0.665281 1 -7.595137 -2.383390 1.824811 1 -7.915758 -2.119685 -0.644972 1 -8.094721 -3.813607 -0.176666 1 -6.634242 -3.591447 -2.206727 1 -4.431772 -2.450285 -2.031854 1 -5.766908 -1.333255 -1.746678 1 -3.105834 -3.385901 -0.100266 1 -3.451419 -2.920779 1.559757 1 -4.371511 -5.166643 1.112591 1 -6.195498 -5.466151 -0.593036 1 -4.696228 -4.923227 -1.354998 1 -5.638491 -3.689206 2.684525 1 -6.747227 -4.743162 1.801547 1 -2.559454 1.162322 1.525537 1 -4.218578 0.692128 1.890362 1 -3.365388 -1.377304 3.007274 1 -1.714296 -0.995931 2.466165 1 -2.726671 -1.212438 5.326091 1 -1.941339 0.313349 5.829587 1 -1.045126 -0.859955 4.822258 1 4.124296 0.341446 1.866397 1 4.292053 1.878143 0.984933 1 2.822232 0.361868 4.167872 1 1.576366 1.502758 3.627894 1 2.629229 1.917865 4.995730 1 5.785860 2.401097 3.019220 1 5.298590 0.917870 3.865395 1 5.060296 2.499369 4.634169 1 3.319024 4.088553 3.831287 1 2.285311 3.708873 2.438751 1 4.005640 4.048851 2.197623 1 1.721754 3.488487 -1.105497 1 1.426793 5.821545 -1.974170 1 -1.236304 6.693608 1.266526 1 -1.286405 5.923145 3.506174 1 -2.208963 4.466381 3.986416 1 -2.716715 5.408953 2.555427 1 0.615414 -1.695518 1.468747 1 0.270953 -2.728146 0.087605 1 -0.408695 -3.863395 2.153871 1 1.306308 -4.515679 3.874349 1 1.190153 -2.758245 3.729321 1 3.587230 -3.462228 3.732263 1 4.297713 -2.310946 1.679308 1 2.921870 -1.471993 2.393048 1 3.891082 -3.857657 -0.377539 1 2.269252 -4.025593 -1.047057 1 2.862042 -5.999134 0.315196 1 4.473322 -4.877152 1.869550 1 3.249219 -5.764284 2.782829 1 0.464207 -5.275103 0.284203 1 0.872680 -6.000023 1.841803 1 5.441232 -0.505447 0.330198 1 5.427608 -2.203619 -0.148049 1 7.634627 -1.189523 -0.593099

S20

1 7.866686 0.595541 -2.342239 1 6.887250 1.165758 -0.987204 1 5.790842 1.751920 -3.157806 1 4.984101 -0.066949 -4.673844 1 6.742025 -0.135754 -4.518447 1 5.724490 -2.419251 -4.263615 1 7.825675 -1.885788 -2.998505 1 6.817876 -3.018747 -2.092791 1 3.538057 -1.669610 -3.387469 1 4.242974 -2.917595 -2.355020 1 3.566216 0.766675 -2.707538 1 4.337095 1.266933 -1.207376 1 0.366623 -0.659299 -1.355611 1 1.577985 -0.253414 -2.545243 1 1.820621 -2.837535 -2.967387 1 0.327145 -2.981056 -2.020980 1 0.531725 -3.549226 -4.928071 1 -0.847502 -2.502631 -5.376341 1 -0.974826 -3.586903 -3.960119 1 0.041396 2.341247 1.917773 3bT 46 -0.731599 -0.410879 -0.254186 7 -2.756247 -0.753612 -0.357043 15 1.547834 0.076981 0.433852 6 -0.736566 0.655878 -2.041135 6 2.844405 -1.251355 -0.081298 6 2.391453 -2.611002 0.527290 6 3.323348 -3.759263 0.078392 6 3.302075 -3.884086 -1.456468 6 3.771465 -2.552874 -2.073363 6 5.208736 -2.245544 -1.606332 6 5.233212 -2.133169 -0.068138 6 4.759394 -3.460981 0.554105 6 4.300871 -0.980811 0.377846 6 2.824526 -1.416036 -1.626853 6 2.242974 1.859009 0.143767 6 3.306247 2.293057 1.194438 6 3.757524 3.753457 0.948968 6 4.373428 3.881460 -0.457796 6 3.317985 3.485974 -1.508630 6 2.877711 2.023126 -1.266169 6 1.036964 2.841685 0.242962 6 1.491757 4.300426 0.009545 6 2.101758 4.425818 -1.399942 6 2.542608 4.694935 1.065698 6 1.555562 -0.099186 2.303173 6 0.634804 0.829995 3.092318 6 -0.207290 1.144966 5.281340 6 -1.203068 0.003274 -3.372936 6 -0.845861 -1.493076 -3.471658 6 -2.717317 0.180189 -3.600064 6 -0.467457 0.750821 -4.516335 6 -3.753163 0.173386 -0.172389 6 -3.535187 1.418741 0.455664 6 -4.567367 2.334285 0.698830 6 -5.850331 2.001962 0.304970 6 -6.140481 0.791595 -0.325374 6 -5.102308 -0.107355 -0.562554 6 -6.569173 -1.675258 -1.641149 8 0.554486 0.318372 4.418654 8 -5.277198 -1.332775 -1.169490 9 -6.882735 2.878541 0.530498 1 2.399460 -2.568174 1.621989 1 1.360289 -2.820275 0.219993 1 2.968763 -4.694481 0.533573 1 2.287678 -4.124636 -1.804450 1 3.956084 -4.706457 -1.780009 1 3.744234 -2.621121 -3.169509 1 5.563865 -1.308931 -2.060361

1 5.893162 -3.039320 -1.937929 1 6.254003 -1.908257 0.270815 1 4.789902 -3.397720 1.651445 1 5.434186 -4.278147 0.262052 1 4.347997 -0.874743 1.469741 1 4.672812 -0.045301 -0.052601 1 1.802140 -1.638076 -1.951311 1 3.121099 -0.487405 -2.123641 1 2.899181 2.221356 2.208508 1 4.180645 1.634854 1.158038 1 4.506675 4.017832 1.708200 1 5.258593 3.234666 -0.545921 1 4.713836 4.912441 -0.630043 1 3.752222 3.555267 -2.515540 1 2.169722 1.722777 -2.046550 1 3.757054 1.377519 -1.364518 1 0.272726 2.573270 -0.491378 1 0.561219 2.766289 1.227212 1 0.614847 4.956588 0.093760 1 2.408475 5.464073 -1.591157 1 1.352418 4.167585 -2.160991 1 2.109712 4.631885 2.074579 1 2.856523 5.738186 0.918285 1 1.199789 -1.114422 2.493967 1 2.575063 -0.023032 2.697388 1 1.021629 1.858630 3.130946 1 -0.368713 0.868324 2.641618 1 0.238441 2.148489 5.371520 1 -1.244527 1.250685 4.926444 1 -1.360757 1.529163 -1.814669 1 0.293648 0.993649 -2.162744 1 -1.340398 -2.071925 -2.684021 1 0.234318 -1.652757 -3.377402 1 -1.158439 -1.900132 -4.443270 1 -2.998156 1.240497 -3.565776 1 -3.306558 -0.343490 -2.845563 1 -3.003393 -0.209998 -4.586448 1 -0.790093 0.377817 -5.497937 1 0.619909 0.615395 -4.447520 1 -0.676536 1.827840 -4.483537 1 -2.517615 1.664224 0.749158 1 -4.372959 3.287901 1.180331 1 -7.163699 0.582635 -0.615263 1 -7.293867 -1.729918 -0.817122 1 -6.470486 -2.660504 -2.102157 1 -6.925020 -0.955215 -2.390714 1 -3.079936 -1.509000 -0.953545 1 -0.210102 0.665401 6.263541 6 -1.961849 -1.610481 2.714074 1 -2.481099 -0.731512 2.326184 1 -1.393525 -1.346713 3.612400 6 -2.918806 -2.790680 2.946812 1 -3.829401 -2.660084 2.352197 1 -3.207824 -2.887366 3.998569 6 -2.116568 -3.996432 2.428721 1 -2.751077 -4.830483 2.110041 1 -1.422144 -4.364486 3.194329 6 -1.346917 -3.371154 1.267241 1 -1.977810 -3.291142 0.372476 8 -0.990708 -2.049803 1.719136 1 -0.421028 -3.893987 1.012040 TS3bT 46 -0.516068 0.193667 -0.264950 7 -2.487029 0.304197 -0.786521 15 1.684013 -0.065660 0.493378 6 -1.363885 1.753585 -1.848273 6 2.545786 -1.595921 -0.298705 6 1.734578 -2.861381 0.114136 6 2.293777 -4.127023 -0.573247

S21

6 2.212335 -3.978237 -2.103470 6 3.028541 -2.744079 -2.529629 6 4.502777 -2.927749 -2.111962 6 4.585577 -3.091150 -0.580214 6 3.764263 -4.323391 -0.151479 6 4.024752 -1.820065 0.103981 6 2.449944 -1.484406 -1.847254 6 2.825575 1.495762 0.435363 6 3.978815 1.499497 1.473902 6 4.784001 2.819764 1.391724 6 5.376486 2.983238 -0.022270 6 4.231249 3.020594 -1.054399 6 3.434773 1.697998 -0.977430 6 1.912301 2.723595 0.728769 6 2.712576 4.043321 0.661257 6 3.301943 4.211738 -0.752373 6 3.852918 4.010589 1.697728 6 1.688031 -0.536529 2.313178 6 0.872204 0.361453 3.238017 6 0.024106 0.439056 5.445217 6 -1.620399 1.498641 -3.336950 6 -1.013516 0.164755 -3.812956 6 -3.117976 1.560790 -3.696835 6 -0.902304 2.656678 -4.084672 6 -3.544389 0.925676 -0.144175 6 -3.350846 1.886402 0.864567 6 -4.422032 2.513777 1.510778 6 -5.708225 2.155798 1.146522 6 -5.967641 1.200146 0.164970 6 -4.890171 0.593269 -0.479966 6 -6.332613 -0.757829 -1.848706 8 0.764158 -0.301583 4.493107 8 -5.024875 -0.370699 -1.449342 9 -6.775007 2.744138 1.767183 1 1.785257 -3.019598 1.196373 1 0.675152 -2.730638 -0.140804 1 1.693611 -4.986869 -0.248411 1 1.165028 -3.866529 -2.417292 1 2.600547 -4.882176 -2.595316 1 2.966586 -2.613497 -3.619212 1 5.098799 -2.061038 -2.433979 1 4.929886 -3.810726 -2.608760 1 5.634420 -3.219605 -0.277705 1 3.830271 -4.463322 0.937104 1 4.175981 -5.231003 -0.616066 1 4.112671 -1.921149 1.194122 1 4.640575 -0.961849 -0.188854 1 1.397443 -1.353519 -2.129451 1 2.989026 -0.604369 -2.211244 1 3.579036 1.396113 2.489725 1 4.651433 0.649973 1.309792 1 5.595134 2.782927 2.132072 1 6.059681 2.151129 -0.245951 1 5.969317 3.907289 -0.079902 1 4.648089 3.121464 -2.066220 1 2.638196 1.698168 -1.733783 1 4.111117 0.871907 -1.221675 1 1.086295 2.749667 0.008638 1 1.453819 2.631053 1.720043 1 2.033497 4.878386 0.882650 1 3.859973 5.156431 -0.823658 1 2.493291 4.260878 -1.495734 1 3.440117 3.917197 2.712647 1 4.419851 4.952201 1.669557 1 1.226930 -1.526235 2.363350 1 2.708516 -0.637311 2.698446 1 1.351419 1.341054 3.389327 1 -0.129348 0.537544 2.813652 1 0.500413 1.410104 5.658108 1 -1.006784 0.619792 5.101553

1 -2.013853 2.505821 -1.405544 1 -0.315961 2.018985 -1.678740 1 -1.488146 -0.694598 -3.326395 1 0.058239 0.117556 -3.592142 1 -1.145074 0.053052 -4.897200 1 -3.561588 2.509236 -3.368714 1 -3.691973 0.749834 -3.241451 1 -3.246874 1.490698 -4.784558 1 -1.073320 2.573448 -5.165969 1 0.180506 2.633452 -3.912495 1 -1.278252 3.635120 -3.760815 1 -2.329473 2.126183 1.146794 1 -4.258702 3.255744 2.285698 1 -6.995998 0.954182 -0.070996 1 -6.892458 -1.187397 -1.007860 1 -6.197003 -1.517491 -2.620802 1 -6.889207 0.092384 -2.264485 1 -2.806531 -0.291883 -1.541081 1 -0.002343 -0.154362 6.362910 6 -1.870094 -2.999693 2.084249 1 -1.505788 -2.147266 1.492715 1 -1.288746 -3.061776 3.011073 6 -3.382008 -2.901411 2.319862 1 -3.722483 -1.865511 2.415716 1 -3.669376 -3.443755 3.230006 6 -3.939920 -3.609476 1.073847 1 -3.944551 -2.921759 0.219754 1 -4.956212 -3.995254 1.211358 6 -2.909873 -4.726195 0.861790 1 -2.790525 -5.015840 -0.188794 8 -1.655969 -4.212315 1.334603 1 -3.171363 -5.625781 1.440622 3cP 46 -0.069074 -0.151248 -0.604439 7 0.266841 1.363535 0.895774 15 -2.501981 -0.157008 0.224640 15 2.448186 -0.681665 -0.564934 6 -0.380114 -1.532497 -2.201776 6 0.844999 3.640446 4.283830 6 -3.698804 1.251232 -0.410149 6 -3.224728 2.612117 0.172849 6 -4.066215 3.781545 -0.388634 6 -3.952054 3.829027 -1.923830 6 -4.459703 2.496675 -2.505609 6 -5.933448 2.283326 -2.106312 6 -6.041866 2.248976 -0.568828 6 -5.539896 3.583564 0.013654 6 -5.191699 1.074952 -0.020678 6 -3.600199 1.338023 -1.952663 6 -3.422773 -1.867602 0.184887 6 -4.557546 -2.008822 1.243605 6 -5.187294 -3.422375 1.189668 6 -5.781129 -3.676050 -0.209939 6 -4.658979 -3.574057 -1.261279 6 -4.038085 -2.157918 -1.213105 6 -2.360995 -2.968619 0.485392 6 -2.992477 -4.378875 0.438671 6 -3.577646 -4.631658 -0.964696 6 -4.112223 -4.482790 1.492263 6 -2.516634 0.285289 2.048814 6 -1.847751 -0.616208 3.078782 6 -1.441700 -0.706488 5.411260 6 -0.335564 -1.056347 -3.699224 6 0.430233 0.266311 -3.906546 6 0.316090 -2.157441 -4.573532 6 -1.765432 -0.859697 -4.244767 6 0.298833 2.718052 0.767032 6 0.121880 3.388284 -0.468426 6 0.154058 4.785238 -0.590224

S22

6 0.366003 5.545169 0.543554 6 0.548694 4.958211 1.798494 6 0.516662 3.570659 1.904553 6 2.706317 -1.894468 0.905805 6 1.981803 -3.222729 0.535404 6 2.082188 -4.244499 1.690326 6 1.399264 -3.670088 2.945599 6 2.102461 -2.357323 3.343271 6 2.011389 -1.343024 2.179653 6 4.186203 -2.201977 1.260350 6 4.267109 -3.228851 2.415024 6 3.581316 -2.647166 3.666580 6 3.564977 -4.536558 1.998382 6 3.683463 0.807259 -0.490824 6 3.714546 1.471730 0.911453 6 4.601465 2.738605 0.894312 6 4.050926 3.752156 -0.127789 6 4.054971 3.110617 -1.529439 6 5.495502 2.726768 -1.917327 6 6.037887 1.714388 -0.889959 6 6.043367 2.350581 0.513544 6 5.142997 0.450528 -0.892467 6 3.163578 1.847628 -1.522789 6 3.056628 -1.616717 -2.081016 6 4.271054 -2.550212 -2.121883 6 5.524247 -3.802076 -3.693709 8 -1.996513 0.030121 4.339699 8 0.689191 2.889721 3.092902 8 4.453126 -2.899101 -3.491169 9 0.402490 6.917231 0.456838 1 -3.324933 2.618905 1.263070 1 -2.169285 2.778883 -0.053924 1 -3.680864 4.715488 0.040775 1 -2.907847 3.999087 -2.218848 1 -4.539775 4.668344 -2.322871 1 -4.369485 2.507649 -3.600705 1 -6.312295 1.343835 -2.535179 1 -6.557109 3.092948 -2.511364 1 -7.087829 2.083250 -0.274248 1 -5.636946 3.580633 1.108983 1 -6.155662 4.414337 -0.360070 1 -5.302498 1.028957 1.070264 1 -5.595992 0.143929 -0.428223 1 -2.553730 1.491638 -2.241035 1 -3.926442 0.397008 -2.407982 1 -4.171225 -1.836354 2.253248 1 -5.343355 -1.268291 1.077033 1 -5.983626 -3.475051 1.945205 1 -6.572042 -2.943086 -0.425391 1 -6.248805 -4.670361 -0.247976 1 -5.073618 -3.738884 -2.265321 1 -3.279836 -2.065382 -1.995152 1 -4.818901 -1.426293 -1.445784 1 -1.542993 -2.909809 -0.236472 1 -1.915877 -2.807186 1.473728 1 -2.209787 -5.120060 0.652549 1 -4.011658 -5.640466 -1.018490 1 -2.782205 -4.584274 -1.721242 1 -3.701120 -4.330126 2.500805 1 -4.556001 -5.488686 1.477851 1 -2.004605 1.247355 2.103039 1 -3.557022 0.441481 2.354195 1 -2.307469 -1.612823 3.136864 1 -0.782444 -0.751349 2.849280 1 -1.913314 -1.698473 5.506512 1 -1.628180 -0.134024 6.323807 1 -0.355649 -0.843809 5.288052 1 0.363019 -2.322767 -2.048745 1 -1.342616 -2.021478 -2.046013 1 1.477121 0.185380 -3.604201

1 -0.020263 1.078653 -3.323689 1 0.414323 0.560738 -4.965337 1 -0.200438 -3.117079 -4.439276 1 1.374046 -2.310402 -4.337449 1 0.254409 -1.893992 -5.638876 1 -1.738364 -0.543111 -5.296193 1 -2.309302 -0.098795 -3.684255 1 -2.338934 -1.794688 -4.197587 1 -0.055915 2.782981 -1.353657 1 0.013934 5.267232 -1.553516 1 0.713030 5.598315 2.657902 1 1.749735 4.263727 4.249895 1 0.936998 2.910683 5.091312 1 -0.028683 4.280229 4.469666 1 0.928243 -3.009103 0.318184 1 2.408603 -3.667701 -0.369640 1 1.577646 -5.171144 1.383477 1 1.449186 -4.394178 3.771662 1 0.334928 -3.485292 2.744295 1 1.610177 -1.923670 4.224687 1 2.458222 -0.392213 2.485767 1 0.961815 -1.140202 1.944726 1 4.698406 -1.284096 1.568244 1 4.725924 -2.593023 0.393312 1 5.325728 -3.429084 2.631175 1 4.089888 -1.724530 3.980936 1 3.656042 -3.354807 4.504692 1 4.058789 -4.968624 1.115811 1 3.643720 -5.281477 2.803107 1 2.700023 1.725212 1.225908 1 4.124282 0.772530 1.650979 1 4.588090 3.182876 1.899129 1 4.671674 4.660107 -0.128366 1 3.034669 4.056669 0.146552 1 3.645800 3.819933 -2.261297 1 5.516654 2.289689 -2.926563 1 6.135337 3.620494 -1.942755 1 7.058407 1.413537 -1.166909 1 6.693266 3.237332 0.523936 1 6.455986 1.643537 1.248835 1 5.166462 0.023312 -1.900625 1 5.570198 -0.291902 -0.209205 1 3.156214 1.410077 -2.530637 1 2.136197 2.127878 -1.283211 1 2.206374 -2.195858 -2.438852 1 3.220977 -0.841957 -2.837782 1 5.187185 -2.082052 -1.741203 1 4.095267 -3.465391 -1.538721 1 6.481293 -3.374219 -3.354269 1 5.579818 -3.996288 -4.767828 1 5.354808 -4.753329 -3.163747 1 0.422683 1.088833 1.858866 3cT 46 0.368399 -1.361231 0.385254 7 1.811471 -0.273938 -0.780417 15 -1.363746 0.205652 0.306425 6 -0.730148 -2.800386 1.441430 6 2.929483 0.402854 -0.381002 6 3.452761 0.317016 0.931399 6 4.606619 1.001209 1.337574 6 5.268605 1.788374 0.414080 6 4.820250 1.915866 -0.902243 6 3.669000 1.234313 -1.289254 6 3.822628 2.054302 -3.543259 6 -0.358526 -3.058779 2.924823 6 1.156873 -3.284534 3.099858 6 -1.094409 -4.343285 3.382329 6 -0.790048 -1.902141 3.847517 6 -2.199096 -0.004871 -1.410171

S23

6 -2.934963 -1.377906 -1.397888 6 -3.589457 -1.658560 -2.769753 6 -2.504153 -1.705722 -3.862816 6 -1.770731 -0.351424 -3.902569 6 -1.120547 -0.075861 -2.527979 6 -3.212332 1.111752 -1.780306 6 -3.865908 0.814047 -3.151499 6 -2.775745 0.768144 -4.239834 6 -4.600606 -0.540422 -3.096255 6 -0.786610 2.010875 0.657616 6 -0.013504 2.617709 -0.542531 6 0.552571 4.009291 -0.175519 6 1.509135 3.886662 1.026831 6 0.734792 3.320129 2.233580 6 -0.425817 4.265789 2.594851 6 -1.376275 4.382648 1.386370 6 -0.609521 4.956151 0.178548 6 -1.938373 2.981230 1.039466 6 0.178129 1.923359 1.876071 6 -2.715804 -0.048722 1.585906 6 -4.148854 0.477366 1.452179 6 -6.134003 0.628389 2.733566 8 3.140657 1.291135 -2.563778 8 -4.771548 0.243668 2.710874 9 6.404106 2.469660 0.780893 1 2.927756 -0.310159 1.647724 1 4.981156 0.917096 2.353437 1 5.377104 2.544999 -1.587147 1 3.869557 3.116602 -3.265648 1 3.246827 1.946812 -4.465407 1 4.842406 1.678086 -3.704471 1 -1.817107 -2.691332 1.357875 1 -0.462599 -3.694570 0.858232 1 1.724632 -2.380325 2.848191 1 1.513113 -4.097018 2.456947 1 1.390935 -3.544110 4.141252 1 -0.872499 -4.570458 4.434734 1 -0.789664 -5.209208 2.780818 1 -2.182294 -4.232969 3.286058 1 -0.502223 -2.109890 4.886876 1 -1.876329 -1.755943 3.832532 1 -0.313225 -0.961215 3.549715 1 -2.218803 -2.172522 -1.153647 1 -3.710015 -1.400323 -0.623600 1 -4.108851 -2.625333 -2.718110 1 -2.959382 -1.922096 -4.839929 1 -1.791919 -2.516445 -3.654278 1 -0.978358 -0.380203 -4.662889 1 -0.547888 0.855660 -2.574077 1 -0.411999 -0.877513 -2.290502 1 -2.706028 2.082395 -1.830933 1 -3.995112 1.199399 -1.020621 1 -4.582910 1.615454 -3.377348 1 -2.259203 1.736879 -4.299837 1 -3.230263 0.586672 -5.224215 1 -5.393764 -0.511153 -2.335020 1 -5.090758 -0.742868 -4.059087 1 0.797643 1.949156 -0.840370 1 -0.684346 2.730526 -1.403572 1 1.099545 4.399417 -1.044699 1 1.926973 4.872521 1.277160 1 2.352548 3.231971 0.777271 1 1.412485 3.214552 3.091202 1 -0.971571 3.884316 3.470212 1 -0.037796 5.257656 2.867208 1 -2.220622 5.039512 1.638930 1 -0.226880 5.958792 0.416915 1 -1.285596 5.068437 -0.682189 1 -2.479073 2.605101 1.914653 1 -2.659739 3.072299 0.218987

1 -0.349499 1.511597 2.747943 1 1.004107 1.245009 1.646463 1 -2.786594 -1.123327 1.751942 1 -2.298081 0.358900 2.512953 1 -4.197797 1.547411 1.213930 1 -4.702226 -0.063856 0.670750 1 -6.252084 1.704073 2.526225 1 -6.509565 0.413659 3.737151 1 -6.724924 0.059481 1.997805 1 1.590508 -0.047519 -1.744296 8 1.807497 -3.211887 -0.062378 6 1.580446 -3.708145 -1.395391 1 1.681870 -2.873823 -2.102027 6 2.668207 -4.776300 -1.616733 1 3.028807 -4.763666 -2.650462 1 2.279682 -5.779155 -1.413156 6 3.777913 -4.394314 -0.596236 1 3.910968 -5.189191 0.144657 1 4.746819 -4.219451 -1.074746 6 3.244119 -3.114052 0.065916 1 3.466705 -3.030331 1.130693 1 3.580252 -2.208935 -0.449290 1 0.558328 -4.092695 -1.428828 3cT' 46 0.028507 1.371358 -0.129367 7 -1.649784 0.443765 0.843567 15 1.354789 -0.536832 -0.281402 6 1.536663 2.609337 -0.922993 6 -4.165996 -1.751059 3.281051 6 2.226774 -0.732717 1.432216 6 3.211507 0.460572 1.618286 6 3.893564 0.401448 3.004668 6 2.831814 0.465063 4.119239 6 1.866502 -0.723648 3.958827 6 2.650341 -2.046280 4.078544 6 3.721539 -2.105662 2.970929 6 4.687843 -0.914811 3.122536 6 3.030290 -2.051628 1.586787 6 1.178792 -0.644264 2.577332 6 0.446349 -2.152911 -0.818761 6 1.408215 -3.265941 -1.325682 6 0.601450 -4.491887 -1.820722 6 -0.249761 -5.059278 -0.667891 6 -1.222770 -3.969712 -0.178016 6 -0.415979 -2.749578 0.325353 6 -0.506305 -1.756332 -1.983788 6 -1.296753 -2.985348 -2.486171 6 -2.151102 -3.547702 -1.333119 6 -0.318849 -4.067605 -2.982861 6 2.839675 -0.489771 -1.425035 6 2.588668 -0.288906 -2.916511 6 3.780007 0.084876 -4.928260 6 1.181514 3.557123 -2.115919 6 0.075661 2.984183 -3.030007 6 0.729096 4.944314 -1.610198 6 2.457570 3.768854 -2.966233 6 -2.871405 0.069994 0.359500 6 -3.329356 0.421750 -0.933081 6 -4.591002 0.052833 -1.420281 6 -5.428695 -0.680226 -0.601081 6 -5.051404 -1.059565 0.688852 6 -3.792772 -0.690869 1.157146 8 3.853604 -0.039652 -3.518867 8 -3.322219 -1.013147 2.414787 9 -6.672661 -1.054579 -1.049153 1 3.994996 0.440200 0.852704 1 2.671167 1.407902 1.502570 1 4.577579 1.256838 3.091129 1 2.278034 1.412969 4.062536

S24

1 3.315692 0.435063 5.106064 1 1.091535 -0.680913 4.736387 1 1.965491 -2.902091 3.990713 1 3.124809 -2.117577 5.067635 1 4.280088 -3.048957 3.044674 1 5.467010 -0.957877 2.348001 1 5.199386 -0.964703 4.094202 1 3.790283 -2.135755 0.799408 1 2.368410 -2.918977 1.490897 1 0.635052 0.304219 2.492957 1 0.438821 -1.445174 2.493469 1 2.028936 -2.905716 -2.152467 1 2.091433 -3.580372 -0.529058 1 1.312680 -5.254231 -2.168618 1 0.399413 -5.390747 0.156055 1 -0.807593 -5.942617 -1.010168 1 -1.822890 -4.354414 0.658030 1 -1.093308 -1.985627 0.714669 1 0.227770 -3.076902 1.150292 1 -1.202357 -0.986716 -1.641533 1 0.062456 -1.327281 -2.817948 1 -1.950643 -2.665547 -3.308468 1 -2.734418 -4.412043 -1.682152 1 -2.866948 -2.790944 -0.990182 1 0.281671 -3.685476 -3.821656 1 -0.874844 -4.937775 -3.359934 1 3.466724 0.341933 -1.097742 1 3.429053 -1.400954 -1.280209 1 2.137444 -1.177817 -3.379342 1 1.912358 0.559120 -3.091031 1 3.408335 -0.842211 -5.393420 1 4.794288 0.282648 -5.284098 1 3.124346 0.917739 -5.226081 1 1.816200 3.218000 -0.048764 1 2.428563 2.040817 -1.190183 1 -0.866735 2.853067 -2.485201 1 0.354233 2.008056 -3.443603 1 -0.117482 3.660118 -3.874902 1 1.521729 5.417779 -1.015346 1 -0.160535 4.868485 -0.980800 1 0.504247 5.611602 -2.453715 1 2.267401 4.461609 -3.798380 1 2.822653 2.825516 -3.390125 1 3.267251 4.191373 -2.357295 1 -2.663523 0.999891 -1.569020 1 -4.911917 0.335294 -2.418597 1 -5.747088 -1.632957 1.290711 1 -5.094025 -1.203909 3.497597 1 -3.602830 -1.889237 4.206884 1 -4.416630 -2.733406 2.856956 1 -1.503152 0.050522 1.767228 6 -2.420058 3.591503 0.334058 8 -1.013515 3.348941 0.564915 6 -0.798988 3.593546 1.970340 6 -1.713280 4.785418 2.326485 6 -2.717429 4.860037 1.142782 1 -2.554224 3.701960 -0.744097 1 -2.992104 2.727583 0.685853 1 -1.076538 2.690478 2.528210 1 0.267640 3.790676 2.100082 1 -2.217624 4.614467 3.283055 1 -1.141424 5.714219 2.415631 1 -3.760071 4.890298 1.474623 1 -2.531498 5.753282 0.537619 3cT'' 46 -0.381909 -1.332125 0.325672 7 -1.771486 -0.110792 -0.545709 15 1.381582 0.586779 0.189003 6 -1.744736 -2.902008 0.227224

6 -4.712015 0.927829 -3.236897 6 2.203597 0.526850 -1.554701 6 3.003084 -0.806496 -1.658016 6 3.610342 -0.985546 -3.068305 6 2.488553 -1.013246 -4.123471 6 1.700507 0.308035 -4.050279 6 2.647689 1.490161 -4.343699 6 3.779374 1.512470 -3.296071 6 4.566543 0.188684 -3.359287 6 3.169113 1.693450 -1.885366 6 1.089705 0.466308 -2.639803 6 0.755844 2.361304 0.598885 6 1.866519 3.384219 0.962124 6 1.240672 4.742455 1.364762 6 0.413396 5.301912 0.189803 6 -0.710861 4.306491 -0.159329 6 -0.089165 2.949861 -0.564773 6 -0.190735 2.201666 1.826904 6 -0.802185 3.560707 2.234219 6 -1.632022 4.117274 1.061221 6 0.324650 4.550006 2.590373 6 2.885412 0.378803 1.299844 6 2.625358 0.365313 2.803240 6 3.711241 -0.151520 4.844503 6 -1.788127 -3.801463 -1.029011 6 -2.164994 -3.007109 -2.293737 6 -0.439784 -4.508345 -1.265925 6 -2.871034 -4.885453 -0.794222 6 -3.045373 0.100079 -0.067827 6 -3.384842 0.010515 1.298365 6 -4.663864 0.318332 1.780797 6 -5.629647 0.721390 0.877739 6 -5.369277 0.822391 -0.489210 6 -4.092774 0.509988 -0.953785 8 3.751381 -0.244706 3.432310 8 -3.726062 0.579050 -2.280051 9 -6.891692 1.029789 1.320063 1 3.821270 -0.824637 -0.928404 1 2.338878 -1.651473 -1.430303 1 4.167751 -1.932466 -3.091982 1 1.817580 -1.864492 -3.942130 1 2.916401 -1.149613 -5.127116 1 0.884933 0.295337 -4.786213 1 2.090513 2.437765 -4.319245 1 3.070265 1.394747 -5.354256 1 4.455126 2.355132 -3.498421 1 5.387417 0.200509 -2.627421 1 5.024218 0.067324 -4.351431 1 3.975525 1.748909 -1.141555 1 2.637284 2.650024 -1.852462 1 0.427588 -0.381527 -2.425176 1 0.468514 1.365387 -2.614316 1 2.480252 3.018889 1.794277 1 2.543759 3.537851 0.114340 1 2.051946 5.441307 1.613641 1 1.060676 5.466417 -0.684330 1 -0.012602 6.278865 0.460095 1 -1.294803 4.688762 -1.008100 1 -0.875625 2.239448 -0.842137 1 0.543268 3.111390 -1.445316 1 -0.988232 1.495471 1.578544 1 0.355077 1.786399 2.683795 1 -1.452040 3.405402 3.106293 1 -2.090707 5.076532 1.342066 1 -2.449177 3.425810 0.818455 1 0.907457 4.172792 3.443979 1 -0.100807 5.516204 2.897956 1 3.294861 -0.604611 1.054786 1 3.663725 1.114912 1.068899 1 2.498386 1.382084 3.201041

S25

1 1.714523 -0.203087 3.042314 1 3.716328 0.898335 5.177680 1 4.605633 -0.651611 5.225392 1 2.817068 -0.645479 5.258464 1 -1.484713 -3.526927 1.095942 1 -2.735559 -2.473399 0.407122 1 -1.380606 -2.288197 -2.555193 1 -3.095408 -2.446243 -2.149746 1 -2.302622 -3.681927 -3.150011 1 -0.157321 -5.119885 -0.398345 1 0.360692 -3.780230 -1.445957 1 -0.491181 -5.175194 -2.137446 1 -2.936991 -5.569968 -1.651870 1 -3.858218 -4.429784 -0.649469 1 -2.645148 -5.485489 0.097069 1 -2.617919 -0.329831 1.989019 1 -4.901881 0.237618 2.837018 1 -6.165284 1.137310 -1.153757 1 -5.547499 0.214424 -3.228370 1 -4.214677 0.892888 -4.208624 1 -5.098222 1.941440 -3.061919 1 -1.788865 -0.192734 -1.558096 6 0.569222 -2.968336 2.969423 8 1.005827 -2.612219 1.629924 6 2.131078 -3.434939 1.233567 6 2.706969 -3.969555 2.542563 6 1.437793 -4.158990 3.391106 1 0.725416 -2.093759 3.611542 1 -0.499187 -3.193922 2.936679 1 1.770910 -4.240618 0.583742 1 2.820237 -2.803532 0.668641 1 3.269579 -4.897715 2.399194 1 3.371746 -3.225622 2.996463 1 0.943837 -5.103957 3.135337 1 1.635836 -4.162141 4.467586 3dP 46 -0.069122 -0.151128 -0.604643 7 0.266601 1.363676 0.895532 15 -2.501929 -0.157139 0.224468 15 2.448348 -0.681483 -0.564934 6 -0.379814 -1.532411 -2.202024 6 0.843792 3.640675 4.283712 6 -3.699121 1.250862 -0.410249 6 -3.225249 2.611877 0.172573 6 -4.067138 3.781062 -0.388827 6 -3.953294 3.828483 -1.924050 6 -4.460718 2.495969 -2.505650 6 -5.934339 2.282280 -2.106079 6 -6.042460 2.247990 -0.568578 6 -5.540698 3.582726 0.013751 6 -5.191911 1.074198 -0.020535 6 -3.600788 1.337588 -1.952771 6 -3.422339 -1.867934 0.184859 6 -4.557062 -2.009450 1.243576 6 -5.186302 -3.423234 1.189736 6 -5.780054 -3.677227 -0.209853 6 -4.657946 -3.574892 -1.261212 6 -4.037603 -2.158508 -1.213103 6 -2.360186 -2.968565 0.485471 6 -2.991160 -4.379036 0.438798 6 -3.576226 -4.632079 -0.964565 6 -4.110876 -4.483278 1.492390 6 -2.516632 0.285231 2.048635 6 -1.847623 -0.616013 3.078757 6 -1.441519 -0.705777 5.411231 6 -0.335221 -1.056177 -3.699415 6 0.430946 0.266249 -3.906748 6 0.316143 -2.157424 -4.573732 6 -1.765045 -0.859072 -4.244906

6 0.298396 2.718194 0.766821 6 0.121518 3.388402 -0.468665 6 0.153669 4.785351 -0.590485 6 0.365504 5.545308 0.543299 6 0.548097 4.958379 1.798264 6 0.516071 3.570828 1.904350 6 2.706340 -1.894337 0.905788 6 1.981918 -3.222598 0.535253 6 2.082120 -4.244379 1.690182 6 1.398983 -3.669984 2.945351 6 2.102102 -2.357222 3.343158 6 2.011201 -1.342917 2.179529 6 4.186172 -2.201840 1.260542 6 4.266908 -3.228715 2.415229 6 3.580905 -2.647045 3.666684 6 3.564861 -4.536430 1.998472 6 3.683487 0.807563 -0.490606 6 3.714361 1.471970 0.911714 6 4.601169 2.738921 0.894724 6 4.050650 3.752478 -0.127381 6 4.054890 3.111010 -1.529059 6 5.495495 2.727286 -1.916827 6 6.037863 1.714905 -0.889451 6 6.043142 2.351037 0.514082 6 5.143083 0.450967 -0.892109 6 3.163598 1.847949 -1.522558 6 3.057083 -1.616444 -2.080960 6 4.271545 -2.549907 -2.121637 6 5.525277 -3.801409 -3.693312 8 -1.996542 0.030507 4.339559 8 0.688541 2.889919 3.092727 8 4.454123 -2.898435 -3.490940 9 0.401973 6.917373 0.456555 1 -3.325232 2.618732 1.262811 1 -2.169879 2.778863 -0.054419 1 -3.681952 4.715133 0.040453 1 -2.909188 3.998785 -2.219285 1 -4.541302 4.667628 -2.323028 1 -4.370687 2.506886 -3.600762 1 -6.313045 1.342676 -2.534822 1 -6.558270 3.091728 -2.511064 1 -7.088330 2.082040 -0.273792 1 -5.637539 3.579815 1.109099 1 -6.156736 4.413334 -0.359888 1 -5.302553 1.028206 1.070421 1 -5.596004 0.143062 -0.428015 1 -2.554415 1.491569 -2.241279 1 -3.926770 0.396450 -2.408024 1 -4.170828 -1.836736 2.253211 1 -5.343115 -1.269200 1.076900 1 -5.982621 -3.476140 1.945271 1 -6.571232 -2.944569 -0.425364 1 -6.247355 -4.671717 -0.247808 1 -5.072538 -3.739933 -2.265238 1 -3.279452 -2.065654 -1.995202 1 -4.818726 -1.427186 -1.445717 1 -1.542157 -2.909493 -0.236339 1 -1.915194 -2.806896 1.473829 1 -2.208220 -5.119946 0.652710 1 -4.009874 -5.641047 -1.018322 1 -2.780788 -4.584449 -1.721098 1 -3.699814 -4.330439 2.500923 1 -4.554334 -5.489315 1.478025 1 -2.004809 1.247408 2.102822 1 -3.557056 0.441243 2.353990 1 -2.307196 -1.612693 3.136981 1 -0.782283 -0.751033 2.849355 1 -1.912961 -1.697821 5.506739 1 -1.627992 -0.133131 6.323664 1 -0.355451 -0.842924 5.287961

S26

1 0.363512 -2.322480 -2.048953 1 -1.342209 -2.021621 -2.046355 1 1.477851 0.184937 -3.604589 1 -0.019191 1.078679 -3.323749 1 0.414973 0.560753 -4.965517 1 -0.200610 -3.116941 -4.439488 1 1.374060 -2.310634 -4.337599 1 0.254556 -1.893952 -5.639079 1 -1.737905 -0.542491 -5.296331 1 -2.308609 -0.097971 -3.684366 1 -2.338865 -1.793862 -4.197700 1 -0.056187 2.783077 -1.353901 1 0.013590 5.267331 -1.553791 1 0.712369 5.598501 2.657672 1 1.748495 4.264025 4.250148 1 0.935512 2.910928 5.091239 1 -0.030020 4.280390 4.469166 1 0.928391 -3.008996 0.317859 1 2.408891 -3.667545 -0.369724 1 1.577633 -5.171023 1.383237 1 1.448767 -4.394092 3.771407 1 0.334683 -3.485207 2.743853 1 1.609671 -1.923590 4.224500 1 2.457950 -0.392100 2.485735 1 0.961667 -1.140102 1.944424 1 4.698357 -1.283968 1.568493 1 4.725995 -2.592909 0.393580 1 5.325494 -3.428930 2.631556 1 4.089418 -1.724405 3.981124 1 3.655524 -3.354692 4.504802 1 4.058821 -4.968484 1.115978 1 3.643476 -5.281352 2.803206 1 2.699773 1.725327 1.226072 1 4.124094 0.772781 1.651252 1 4.587656 3.183146 1.899560 1 4.671327 4.660478 -0.127844 1 3.034341 4.056895 0.146877 1 3.645746 3.820330 -2.260927 1 5.516769 2.290247 -2.926077 1 6.135258 3.621064 -1.942153 1 7.058442 1.414167 -1.166308 1 6.692960 3.237845 0.524583 1 6.455750 1.643991 1.249379 1 5.166703 0.023777 -1.900276 1 5.570259 -0.291449 -0.208813 1 3.156335 1.410465 -2.530432 1 2.136175 2.128095 -1.283021 1 2.206897 -2.195544 -2.439051 1 3.221640 -0.841658 -2.837648 1 5.187522 -2.081815 -1.740508 1 4.095568 -3.465242 -1.538769 1 6.482205 -3.373713 -3.353335 1 5.581288 -3.995290 -4.767467 1 5.355558 -4.752816 -3.163714 1 0.422180 1.088974 1.858668 3dP' 46 -0.112157 0.018860 -0.442456 7 -0.045005 1.695183 0.939338 15 -2.425574 -0.498219 0.329053 15 2.473221 -0.237757 0.086261 6 -0.172468 -1.319184 -2.104394 6 -1.196846 4.279840 3.940473 6 -3.884722 0.576989 -0.356885 6 -3.605549 2.059779 0.019810 6 -4.681021 2.996980 -0.573849 6 -4.685296 2.879798 -2.108999 6 -4.989973 1.420917 -2.497874 6 -6.372176 1.015495 -1.947384 6 -6.367490 1.145494 -0.410267

6 -6.063514 2.604284 -0.018646 6 -5.290865 0.202747 0.183756 6 -3.908379 0.489067 -1.905819 6 -2.950793 -2.375218 0.358832 6 -3.938434 -2.720125 1.513097 6 -4.259134 -4.234835 1.527917 6 -4.899861 -4.648588 0.188994 6 -3.915029 -4.344478 -0.956341 6 -3.604638 -2.829377 -0.976513 6 -1.661214 -3.219171 0.571880 6 -1.981024 -4.731235 0.596431 6 -2.614762 -5.143535 -0.747037 6 -2.961055 -5.036260 1.745553 6 -2.487900 -0.038794 2.148038 6 -1.461098 -0.683326 3.076400 6 -0.652272 -0.541269 5.294397 6 -0.177559 -0.710648 -3.555995 6 -0.278381 0.828894 -3.603222 6 1.110524 -1.117037 -4.305310 6 -1.373657 -1.295687 -4.342693 6 -0.324773 2.992219 0.609238 6 -0.236907 3.491315 -0.711369 6 -0.497886 4.831005 -1.038587 6 -0.851524 5.702289 -0.027412 6 -0.961937 5.284055 1.301514 6 -0.707069 3.950922 1.609465 6 3.673283 1.105824 -0.597603 6 3.207906 2.474427 -0.022169 6 4.056796 3.629528 -0.598034 6 3.901486 3.675168 -2.130188 6 4.378226 2.335931 -2.723810 6 3.528815 1.182393 -2.142948 6 5.176838 0.906510 -0.266827 6 6.018075 2.074716 -0.837966 6 5.862443 2.113895 -2.371167 6 5.538943 3.410545 -0.235675 6 3.235624 -2.013923 -0.081130 6 3.670990 -2.290708 -1.543769 6 4.137774 -3.753483 -1.717531 6 2.990520 -4.714447 -1.348704 6 2.585773 -4.481377 0.120546 6 3.793811 -4.752115 1.036671 6 4.929202 -3.778655 0.666322 6 5.348170 -4.011006 -0.798470 6 4.439331 -2.320662 0.854414 6 2.111757 -3.020870 0.300538 6 2.425314 -0.004723 1.948249 6 3.636751 0.339084 2.819074 6 4.210971 0.546955 5.107350 8 -1.585856 -0.053051 4.344925 8 -0.801932 3.427587 2.880335 8 3.219721 0.163100 4.172781 9 -1.108791 7.022031 -0.314707 1 -3.604444 2.188271 1.107363 1 -2.618496 2.362231 -0.338906 1 -4.436472 4.026113 -0.280686 1 -3.710592 3.186646 -2.511679 1 -5.438620 3.554214 -2.541129 1 -4.980838 1.315716 -3.591661 1 -6.609731 -0.017884 -2.240401 1 -7.154594 1.656858 -2.377348 1 -7.347087 0.847926 -0.010353 1 -6.077912 2.714452 1.075387 1 -6.840439 3.272069 -0.417788 1 -5.314562 0.269203 1.279076 1 -5.548990 -0.827076 -0.082885 1 -2.926004 0.769555 -2.296715 1 -4.101040 -0.535826 -2.237170 1 -3.509656 -2.450156 2.483251 1 -4.870603 -2.156020 1.411391

S27

1 -4.959395 -4.431804 2.351565 1 -5.842582 -4.104136 0.033514 1 -5.148794 -5.719379 0.202763 1 -4.368205 -4.618578 -1.919035 1 -2.948603 -2.604189 -1.823761 1 -4.541516 -2.289710 -1.145201 1 -0.945466 -3.008505 -0.224530 1 -1.171539 -2.937904 1.511053 1 -1.043932 -5.284317 0.750011 1 -2.828150 -6.222118 -0.751767 1 -1.914213 -4.950836 -1.571457 1 -2.508650 -4.769606 2.711666 1 -3.181773 -6.112688 1.782582 1 -2.315587 1.038041 2.188652 1 -3.493168 -0.222028 2.542432 1 -1.630869 -1.763755 3.196408 1 -0.442112 -0.551484 2.684879 1 -0.790043 -1.621033 5.470546 1 -0.838468 -0.003337 6.227859 1 0.383479 -0.360972 4.971052 1 0.674009 -2.004608 -2.015968 1 -1.064277 -1.937575 -1.997662 1 0.581443 1.299707 -3.117853 1 -1.179132 1.198855 -3.106319 1 -0.303337 1.180843 -4.644339 1 1.212908 -2.208985 -4.353602 1 2.002514 -0.713619 -3.815079 1 1.100436 -0.737300 -5.336332 1 -1.392327 -0.916320 -5.374001 1 -2.328729 -1.031855 -3.874629 1 -1.313678 -2.390877 -4.390978 1 0.032594 2.798452 -1.502240 1 -0.424082 5.182688 -2.063581 1 -1.247632 6.006226 2.057984 1 -0.475532 5.096133 4.086523 1 -1.226019 3.653123 4.834178 1 -2.193605 4.706778 3.760951 1 2.152076 2.637880 -0.250278 1 3.288950 2.485179 1.069460 1 3.699257 4.571449 -0.161785 1 4.487904 4.506176 -2.548101 1 2.851367 3.857552 -2.394858 1 4.253715 2.345951 -3.815549 1 3.837109 0.239902 -2.608231 1 2.477519 1.338064 -2.404157 1 5.542483 -0.030892 -0.700866 1 5.334380 0.842815 0.815392 1 7.072139 1.905143 -0.576179 1 6.223460 1.173443 -2.813090 1 6.477084 2.921508 -2.793750 1 5.665253 3.400968 0.856894 1 6.152265 4.238213 -0.620091 1 2.846362 -2.081758 -2.231987 1 4.497008 -1.626269 -1.821714 1 4.427813 -3.907114 -2.766109 1 3.307180 -5.757368 -1.493764 1 2.128968 -4.546452 -2.009999 1 1.757914 -5.152994 0.387661 1 3.509000 -4.619231 2.090388 1 4.132222 -5.792320 0.925092 1 5.790128 -3.942976 1.329373 1 5.714661 -5.039367 -0.928473 1 6.176778 -3.340127 -1.068242 1 4.138985 -2.194372 1.900028 1 5.271444 -1.634707 0.668456 1 1.810165 -2.869532 1.345383 1 1.224369 -2.843378 -0.308750 1 1.673397 0.772965 2.096370 1 1.996921 -0.936803 2.335652 1 4.509662 -0.298014 2.627516

1 3.947732 1.383054 2.671251 1 5.131800 -0.046381 4.985384 1 3.799698 0.367056 6.104178 1 4.463531 1.614763 5.009215 1 -0.248087 1.546835 1.921969 3dT 46 0.399733 -1.202617 -0.347245 7 2.044006 -0.585821 0.893104 15 -1.059936 0.472995 0.389424 6 -0.962791 -2.008799 -1.744428 6 4.149451 1.527728 3.754614 6 -0.858491 2.115695 -0.589904 6 0.601792 2.618117 -0.398406 6 0.859691 3.891328 -1.235427 6 0.635078 3.592499 -2.729532 6 -0.816686 3.119632 -2.933748 6 -1.791318 4.225071 -2.478861 6 -1.554784 4.532485 -0.985803 6 -0.102828 5.005639 -0.780798 6 -1.815640 3.255884 -0.148897 6 -1.062531 1.838589 -2.105120 6 -2.941980 0.038399 0.630577 6 -3.612042 0.896316 1.745898 6 -5.081929 0.463588 1.966991 6 -5.883377 0.646623 0.664539 6 -5.249881 -0.220787 -0.439477 6 -3.784067 0.218774 -0.665455 6 -3.028467 -1.456840 1.057209 6 -4.497031 -1.882407 1.284958 6 -5.292537 -1.703479 -0.022796 6 -5.124573 -1.016502 2.394907 6 -0.518245 0.981665 2.110101 6 -0.519151 -0.095563 3.192540 6 0.161394 -0.439927 5.429769 6 -0.422755 -2.422177 -3.152677 6 0.773569 -1.566523 -3.619256 6 -0.012578 -3.910163 -3.171198 6 -1.568849 -2.237403 -4.177526 6 3.104055 0.187594 0.496824 6 3.507295 0.299789 -0.854333 6 4.605481 1.071781 -1.259731 6 5.331370 1.744519 -0.295511 6 4.998573 1.679010 1.059194 6 3.899134 0.915967 1.444593 8 0.076407 0.472855 4.351927 8 3.476680 0.790184 2.749891 9 6.416371 2.504678 -0.660248 1 0.791526 2.856609 0.653821 1 1.312935 1.836936 -0.681597 1 1.899018 4.203727 -1.071191 1 1.337702 2.819400 -3.068993 1 0.831231 4.491931 -3.330698 1 -0.988251 2.887795 -3.993954 1 -2.831414 3.906040 -2.641366 1 -1.639958 5.133733 -3.078711 1 -2.252363 5.313704 -0.652835 1 0.070967 5.248676 0.277406 1 0.079353 5.925562 -1.354461 1 -1.674602 3.483885 0.915871 1 -2.862534 2.963857 -0.279748 1 -0.370039 1.050892 -2.420921 1 -2.074206 1.470978 -2.305081 1 -3.078014 0.787014 2.694434 1 -3.583866 1.959867 1.486953 1 -5.510369 1.092229 2.759871 1 -5.883621 1.704450 0.363832 1 -6.932807 0.358844 0.820323 1 -5.799370 -0.083933 -1.380957 1 -3.359884 -0.364328 -1.487264

S28

1 -3.780943 1.267044 -0.980169 1 -2.574856 -2.087915 0.289638 1 -2.460221 -1.626969 1.978982 1 -4.510537 -2.939180 1.585576 1 -6.333710 -2.027531 0.117498 1 -4.864473 -2.332526 -0.815574 1 -4.577821 -1.154400 3.338976 1 -6.162761 -1.327443 2.579489 1 0.514372 1.317514 1.999612 1 -1.112307 1.836732 2.451075 1 -1.535289 -0.431898 3.444107 1 0.049077 -0.979933 2.865267 1 -0.835637 -0.797241 5.735527 1 0.620267 0.093739 6.266098 1 0.784972 -1.310352 5.170960 1 -1.385317 -2.897105 -1.252099 1 -1.788694 -1.313580 -1.897049 1 1.636628 -1.684458 -2.955322 1 0.518822 -0.501151 -3.649996 1 1.090285 -1.860809 -4.629745 1 -0.871244 -4.551604 -2.930325 1 0.774242 -4.112424 -2.440426 1 0.350470 -4.202977 -4.166190 1 -1.261719 -2.569338 -5.179425 1 -1.869843 -1.184193 -4.251843 1 -2.452926 -2.820441 -3.888207 1 2.930154 -0.232821 -1.605372 1 4.888537 1.140908 -2.305891 1 5.601240 2.226128 1.775071 1 5.198761 1.214233 3.847330 1 3.621658 1.316255 4.686865 1 4.111066 2.606951 3.551200 1 1.916502 -0.496477 1.895893 6 3.063390 -3.219666 -0.678897 8 1.629048 -3.219063 -0.483032 6 1.404150 -3.988095 0.714546 6 2.367244 -5.179824 0.601182 6 3.517123 -4.641358 -0.296909 1 3.241968 -2.960905 -1.724636 1 3.498702 -2.453313 -0.031356 1 1.635380 -3.358711 1.584057 1 0.346078 -4.259746 0.730189 1 2.718966 -5.504769 1.585816 1 1.871390 -6.032226 0.125839 1 4.477287 -4.616386 0.228149 1 3.641313 -5.269341 -1.184699 3dT' 46 -0.613730 1.099384 -0.483505 7 -2.071947 0.169303 0.605624 15 1.071664 -0.570475 0.571733 6 -2.015257 2.517589 -1.090662 6 -5.396725 -0.084996 3.027676 6 0.928969 -2.390662 -0.058568 6 -0.462403 -2.954103 0.362206 6 -0.684590 -4.367303 -0.224106 6 -0.619481 -4.321472 -1.762601 6 0.762781 -3.792388 -2.189779 6 1.864553 -4.730463 -1.655589 6 1.787207 -4.789188 -0.115521 6 0.404161 -5.318133 0.310431 6 2.010815 -3.370862 0.462355 6 0.964768 -2.373022 -1.613380 6 2.921564 -0.032324 0.667491 6 3.738411 -0.673442 1.822528 6 5.181059 -0.113363 1.848799 6 5.878961 -0.419251 0.508103 6 5.097283 0.251309 -0.639879 6 3.655309 -0.305955 -0.674143 6 2.917513 1.512125 0.880280

6 4.357379 2.073016 0.922069 6 5.063632 1.775394 -0.414717 6 5.140269 1.411028 2.073614 6 0.556364 -0.769015 2.361482 6 0.532227 0.487834 3.225822 6 -0.258893 1.255240 5.318801 6 -2.272160 3.765473 -0.211940 6 -2.879349 3.389634 1.153553 6 -0.984779 4.578500 0.031469 6 -3.287060 4.668878 -0.957995 6 -3.242824 -0.309125 0.059329 6 -3.341148 -0.765008 -1.271335 6 -4.511733 -1.332990 -1.791591 6 -5.611490 -1.448221 -0.962293 6 -5.589538 -1.012762 0.362991 6 -4.418672 -0.446061 0.864252 8 -0.162010 0.163277 4.424802 8 -4.284517 0.011213 2.154444 9 -6.772638 -1.999503 -1.442423 1 -0.528813 -3.024905 1.453857 1 -1.259324 -2.277114 0.039264 1 -1.675396 -4.719383 0.092746 1 -1.413843 -3.671729 -2.154217 1 -0.789105 -5.324529 -2.180206 1 0.820503 -3.740606 -3.286359 1 2.855570 -4.371941 -1.971387 1 1.740149 -5.737617 -2.078236 1 2.574844 -5.452739 0.268641 1 0.344904 -5.384275 1.406435 1 0.250808 -6.334455 -0.080325 1 1.986000 -3.413623 1.559576 1 3.012615 -3.033694 0.176948 1 0.168023 -1.712538 -1.979048 1 1.915024 -1.965075 -1.977519 1 3.259254 -0.470524 2.787869 1 3.777393 -1.761744 1.713524 1 5.730491 -0.594424 2.669912 1 5.930305 -1.505781 0.347390 1 6.914373 -0.050047 0.526854 1 5.585003 0.028159 -1.599311 1 3.099315 0.152885 -1.502110 1 3.702899 -1.381267 -0.874684 1 2.354552 1.987894 0.070096 1 2.404140 1.771942 1.812373 1 4.308910 3.159149 1.083162 1 6.085694 2.180670 -0.403898 1 4.532569 2.268628 -1.241370 1 4.663405 1.639377 3.037710 1 6.161405 1.816105 2.119756 1 -0.478951 -1.115074 2.302740 1 1.143360 -1.547544 2.862215 1 1.544377 0.835173 3.484507 1 0.018434 1.311110 2.703564 1 0.737002 1.609645 5.632210 1 -0.804825 0.902253 6.197670 1 -0.807043 2.097721 4.867637 1 -1.644738 2.840883 -2.077475 1 -2.957944 1.984582 -1.251589 1 -2.155498 2.849904 1.774299 1 -3.761413 2.750309 1.037184 1 -3.182564 4.292331 1.701958 1 -0.574781 4.973171 -0.906540 1 -0.213215 3.960414 0.507891 1 -1.182756 5.437564 0.687141 1 -3.494439 5.585304 -0.387317 1 -4.238906 4.146051 -1.112877 1 -2.905057 4.967006 -1.943281 1 -2.469590 -0.647817 -1.910166 1 -4.565209 -1.670909 -2.821985 1 -6.482538 -1.122628 0.967047

S29

1 -6.252418 0.492395 2.651245 1 -5.066992 0.333009 3.981056 1 -5.699666 -1.130845 3.173695 1 -2.261037 0.615405 1.498273 6 0.635232 1.226679 -3.375677 8 0.891628 1.849885 -2.095151 6 1.275686 3.208916 -2.387229 6 2.201505 3.089362 -3.602561 6 1.660918 1.841171 -4.352246

1 0.740437 0.151290 -3.229582 1 -0.396855 1.448450 -3.675274 1 0.379449 3.797695 -2.619277 1 1.746534 3.616699 -1.491013 1 2.180497 3.994480 -4.217738 1 3.235060 2.928814 -3.279695 1 1.182121 2.107385 -5.299759 1 2.467898 1.137616 -4.577953

REFERENCES (1) Peacock, D. M.; Jiang, Q.; Cundari, T. R.; Hartwig, J. F. Organometallics, 2018, 37, 3243-3247.

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