The Cartesian coordinates (in Å) of the optimized structures of various conformations of TPA-Pyc, TE-Pyc, ETE-Pyc, and TEBT-Pyc in toluene and dichloromethane. 1. TPA-Pyc (1)in toluene conf1 N -7.20866000 0.32766600 0.07236200 C -7.61904300 1.65872600 -0.22033500 C -8.53577800 2.31651800 0.61089800 C -7.11830000 2.32867100 -1.34492100 C -8.94514700 3.61339500 0.31652200 H -8.92409400 1.80699200 1.48434400 C -7.52026600 3.63165200 -1.62230700 H -6.41568800 1.82448200 -1.99715200 C -8.43789500 4.28095100 -0.79747200 H -9.65482800 4.10824100 0.97017100 H -7.12358800 4.13568500 -2.49660100 C -8.18300000 -0.63526400 0.45966300 C -7.93897800 -1.50371400 1.53225000 C -9.40367400 -0.72332200 -0.22271600 C -8.89385100 -2.44479500 1.90435600 H -7.00098600 -1.43649800 2.06983100 C -10.35984300 -1.65640700 0.16673200 H -9.59801100 -0.05807800 -1.05516900 C -10.11065100 -2.52528600 1.22809600 H -8.68991300 -3.10862600 2.73715200 H -11.29934000 -1.71158000 -0.37187000 C -5.84682600 -0.03859900 -0.03375000 C -5.47212600 -1.29921900 -0.52017900 C -4.82959300 0.85272500 0.35216700 C -4.13260000 -1.64893700 -0.61039500 H -6.23511800 -2.00314000 -0.82816500 C -3.49574400 0.49872300 0.24512500 H -5.09647000 1.82673700 0.74312000 C -3.10451200 -0.76411200 -0.24016700 H -3.87122800 -2.62987700 -0.99426100 H -2.74649700 1.21362400 0.56430000 C -1.71465600 -1.19229600 -0.37302300 C -0.60862000 -0.46278900 -0.12419100 H -1.59716100 -2.21679300 -0.71739200 H -0.72378700 0.56525900 0.20897900 C 0.78009500 -0.89698800 -0.25671100 C 1.16452200 -2.18992500 -0.66225100 C 1.81324300 0.01040500 0.03157700 C 2.49681800 -2.54061100 -0.77057100 H 0.41425700 -2.93519800 -0.89640100 C 3.15742000 -0.32529600 -0.07168900 C 3.51571900 -1.61618600 -0.47794000 H 2.76143300 -3.54519600 -1.08553500 N 4.83627300 -2.07643600 -0.62095300 C 6.04408800 -1.48638000 -0.43317600 N 6.12490000 -0.20481500 -0.02734100 N 7.09862800 -2.30152500 -0.69056000 C 7.33918300 0.29702000 0.13148000 C 8.29178600 -1.77545800 -0.52429800 C 8.51672800 -0.44360800 -0.10326000 H 7.38076600 1.32915000 0.45827300 H 9.14041100 -2.42492700 -0.72969600 C 9.87577200 0.00468600 0.03702800 C 10.40416900 1.20357300 0.41623300 H 10.61706000 -0.75049400 -0.20380000 C 9.62474500 2.33953400 0.77912700 N 8.97732800 3.25172400 1.07097200 C 11.87220300 1.42170800 0.48059600 O 12.38834300 2.46362100 0.80705100 O 12.58511900 0.32610300 0.13323100 H 13.52023000 0.56755900 0.20634200 H 4.93155100 -3.03646700 -0.92490600 H 1.55530200 1.01576600 0.34778800 H 3.92518400 0.39625200 0.15720800 H -8.75383900 5.29336700 -1.02012600 H -10.85494000 -3.25488300 1.52496500 conf2 N -7.04741300 0.42491500 0.09943200 C -7.60121800 1.67096900 -0.30903500 C -7.16777400 2.28952600 -1.48964500 C -8.59234400 2.29421100 0.46094200 C -7.70934100 3.50945000 -1.88249100 H -6.40730900 1.81053600 -2.09427200 C -9.14061900 3.50601900 0.05168400 H -8.92960700 1.82483500 1.37703100 C -8.70086400 4.12361700 -1.11825400 H -7.36322600 3.97441700 -2.79890200 H -9.90658200 3.97516000 0.65913400 C -7.90775600 -0.59940100 0.58453900 C -9.11391300 -0.88223000 -0.07086100 C -7.56561000 -1.33646600 1.72657400 C -9.95928300 -1.87604800 0.41261800 H -9.38384800 -0.31988400 -0.95639800 C -8.40904000 -2.33998800 2.19320400 H -6.63945700 -1.11855600 2.24427600 C -9.61175000 -2.61407400 1.54335900 H -10.88877700 -2.08218300 -0.10638700 H -8.12961400 -2.90001900 3.07871000 C -5.65000600 0.21271000 0.03945900 C -5.12784600 -1.03600600 -0.34230500 C -4.74816600 1.23901200 0.35413800 C -3.76105800 -1.24796300 -0.39776600 H -5.80679100 -1.83970400 -0.59919700 C -3.38007900 1.01971600 0.28304000 H -5.12403200 2.20863400 0.65603600 C -2.84321500 -0.22565700 -0.08825300 H -3.40387800 -2.22443400 -0.70328700 H -2.70452800 1.83048300 0.53598500 C -1.39270400 -0.38922000 -0.13383400 C -0.70711800 -1.50411300 -0.45668800 H -0.83631400 0.50758800 0.12670000 H -1.26166300 -2.40160600 -0.71831300 C 0.74471900 -1.66266000 -0.50156900 C 1.28529600 -2.90335200 -0.88482500 C 1.65990900 -0.64332900 -0.18139800 C 2.65270300 -3.11278900 -0.94613700 H 0.61577300 -3.71772700 -1.14005100 C 3.03187200 -0.83575400 -0.23672100 C 3.54829300 -2.08260400 -0.62300000 H 3.03485700 -4.08310100 -1.24685600 N 4.91763100 -2.38836600 -0.71354100 C 6.04265700 -1.66312700 -0.48831900 N 5.96235400 -0.37917600 -0.08999400 N 7.19202900 -2.35306200 -0.70229400 C 7.10480200 0.25877800 0.10754700 C 8.31071600 -1.69329400 -0.49864200 C 8.36693300 -0.34299300 -0.07999700 H 7.01639200 1.29011100 0.42736200 H 9.23462000 -2.24219500 -0.66984000 C 9.65957200 0.25928300 0.10426200 C 10.03239500 1.51185900 0.49484000 H 10.49094400 -0.40556700 -0.10688000 C 9.11478700 2.54999900 0.82605100 N 8.35692600 3.38150600 1.09189900 C 11.46213600 1.89937500 0.60701300 O 11.84244300 2.99460000 0.94540200 O 12.30856400 0.89372800 0.28864800 H 13.20638200 1.24219100 0.39127700 H 5.13326900 -3.33276200 -1.00501100 H 1.29849500 0.33177400 0.12254600 H 3.70858300 -0.03501400 0.01529900 H -9.12535500 5.07050300 -1.43067400 H -10.26961600 -3.39158200 1.91361300 conf3 N 7.36005300 0.21778900 0.08116200 C 7.84848800 1.53352300 -0.15471400 C 8.79983400 2.10099800 0.70378000 C 7.39108800 2.27846900 -1.25027000 C 9.28512900 3.38294300 0.46452000 H 9.15555000 1.53329600 1.55494000 C 7.86927700 3.56620700 -1.47225100 H 6.66236400 1.84404800 -1.92372200 C 8.82093200 4.12546000 -0.62043500 H 10.02088200 3.80729900 1.13859300 H 7.50543000 4.12874700 -2.32487800 C 8.27460600 -0.81561800 0.43145500 C 7.97503700 -1.71029800 1.46773000 C 9.49086900 -0.94813700 -0.25151400 C 8.87096600 -2.72049300 1.80342500 H 7.04025500 -1.60937200 2.00563500 C 10.38858700 -1.95104700 0.10191900 H 9.72776700 -0.26273000 -1.05613400 C 10.08378500 -2.84559800 1.12682000 H 8.62451600 -3.40413700 2.60821300 H 11.32550300 -2.04011700 -0.43661700 C 5.97985300 -0.06412800 -0.04321300 C 5.53533400 -1.27956100 -0.58293600 C 5.01391400 0.86759200 0.37753800 C 4.17834400 -1.54773300 -0.68964000 H 6.25791900 -2.01263200 -0.91907100 C 3.66240700 0.59539300 0.25408500 H 5.33471300 1.80798000 0.80826100 C 3.20122500 -0.62211200 -0.28292200 H 3.86254000 -2.49516600 -1.11443300 H 2.95428700 1.33925600 0.59990200 C 1.78968100 -0.96565500 -0.43203300 C 0.72601200 -0.19420400 -0.13056200 H 1.61521300 -1.96049900 -0.83424200 H 0.89858300 0.80261200 0.26663500 C -0.68494400 -0.54418000 -0.27559100 C -1.14240700 -1.77884300 -0.77626200 C -1.66498400 0.38909100 0.10145400 C -2.49259200 -2.05224900 -0.88563300 H -0.43557500 -2.53915900 -1.08533100 C -3.02612600 0.13076300 -0.00143700 C -3.45764900 -1.10452600 -0.49937000 H -2.81394200 -3.01312200 -1.27512900 N -4.80222300 -1.48497100 -0.64729400 C -5.97311900 -0.85487300 -0.37430800 N -5.98173200 0.39275800 0.13127600 N -7.07217200 -1.59957600 -0.65953800 C -7.17429400 0.91201300 0.36704300 C -8.24562800 -1.05645000 -0.41407100 C -8.39111100 0.24728500 0.12379700 H -7.18573800 1.92048500 0.77502400 H -9.10906100 -1.66778500 -0.64792400 C -9.61516900 0.93425900 0.43554300 C -10.92184400 0.56323900 0.31211600 H -9.47205500 1.92930200 0.84459800 C -11.34925300 -0.69580300 -0.19960500 N -11.68086700 -1.72157200 -0.61699000 C -12.02992400 1.46830700 0.71199400 O -13.20076600 1.18698000 0.61903500 O -11.59513700 2.65359900 1.19675000 H -12.38362200 3.16667200 1.42709000 H -4.95459300 -2.41259700 -1.02090300 H -1.34983400 1.35164200 0.49074700 H -3.75193900 0.86948200 0.29827000 H 9.19635700 5.12601400 -0.80022600 H 10.78235500 -3.62934900 1.39540300 conf4 N -7.23669800 0.34448200 0.09984700 C -7.83736400 1.60097300 -0.19522400 C -8.87090800 2.09982300 0.60876100 C -7.40881500 2.35365700 -1.29705900 C -9.46499500 3.32225400 0.30982700 H -9.20520800 1.52564500 1.46425600 C -7.99702200 3.58265900 -1.57887500 H -6.61579200 1.97117000 -1.92805600 C -9.03017700 4.07330000 -0.78123700 H -10.26356700 3.69414600 0.94208100 H -7.65438100 4.15216700 -2.43565100 C -8.06199500 -0.76094600 0.44953900 C -9.23512600 -1.02546800 -0.27011800 C -7.71811900 -1.59709100 1.52052900 C -10.04694500 -2.09956500 0.08108400 H -9.50589000 -0.38625700 -1.10161100 C -8.52704200 -2.67905000 1.85404500 H -6.81763700 -1.39456000 2.08745500 C -9.69725100 -2.93551200 1.14073200 H -10.95112000 -2.29033800 -0.48623900 H -8.24689400 -3.31575600 2.68586600 C -5.83055500 0.19920200 0.05625500 C -4.98306800 1.22855900 0.49013000 C -5.24376200 -0.98277500 -0.43021100 C -3.60523300 1.07699400 0.43238000 H -5.40901100 2.14727000 0.87362700 C -3.86789800 -1.12871500 -0.47112900 H -5.87942300 -1.78588000 -0.78200200 C -3.00432300 -0.10265400 -0.04130400 H -2.97293700 1.88842100 0.77826600 H -3.45999600 -2.05292800 -0.86334500 C -1.54736900 -0.19893800 -0.06485400 C -0.80576400 -1.26087900 -0.43863100 H -1.03745100 0.70242200 0.26578100 H -1.31390100 -2.16719900 -0.75757800 C 0.65237300 -1.35100400 -0.46416700 C 1.51393400 -0.29419400 -0.11816300 C 1.25621700 -2.55941200 -0.85648100 C 2.89402900 -0.42217500 -0.15394900 H 1.10231300 0.66041800 0.18705600 C 2.63262000 -2.70465500 -0.89813300 C 3.47422100 -1.63852800 -0.54701000 H 3.52913100 0.40598100 0.11693900 N 4.85716400 -1.87724800 -0.62034300 C 5.94231900 -1.10457100 -0.35939300 N 5.79858000 0.16555400 0.06304600 N 7.12482400 -1.73925300 -0.56639900 C 6.91899400 0.83017000 0.28760200 C 8.22337800 -1.05253700 -0.33464900 C 8.20843300 0.29286300 0.11229900 H 6.80623000 1.85687300 0.62970500 H 9.15557100 -1.57748900 -0.50609300 C 9.34037800 1.13316100 0.39474200 C 10.68306800 0.90322200 0.32602800 H 9.07775500 2.13353300 0.72315300 C 11.26178100 -0.33427900 -0.07846700 N 11.71647300 -1.34443100 -0.40898100 C 11.67132800 1.95482800 0.67911500 O 12.86841800 1.80019400 0.63905400 O 11.09322800 3.11824500 1.05513700 H 11.81274500 3.73228900 1.26319000 H 5.12363700 -2.80382300 -0.92669600 H 0.62935700 -3.40037900 -1.13304000 H 3.06415600 -3.65212200 -1.20480100 H -9.49074600 5.02777500 -1.00763500 H -10.32856600 -3.77492700 1.40757400 (2) in dichloromethane conf1 N -7.20705500 0.32666800 0.07516900 C -7.62016200 1.65515800 -0.22656400 C -8.52788800 2.32154800 0.60794400 C -7.13139600 2.31350600 -1.36337700 C -8.94042400 3.61586300 0.30499700 H -8.90674100 1.82190900 1.49124100 C -7.53613900 3.61402200 -1.64984500 H -6.43650300 1.80295100 -2.01894900 C -8.44492500 4.27204900 -0.82145500 H -9.64287000 4.11741800 0.96126500 H -7.14895900 4.10891100 -2.53350800 C -8.17936000 -0.63302700 0.47656000 C -7.93199300 -1.48757900 1.55965400 C -9.40137900 -0.73102000 -0.20232900 C -8.88513300 -2.42524300 1.94584300 H -6.99350200 -1.41276400 2.09538600 C -10.35607400 -1.66034800 0.20084300 H -9.59861000 -0.07755300 -1.04343600 C -10.10356000 -2.51558700 1.27295200 H -8.67866800 -3.07819100 2.78651500 H -11.29648700 -1.72343300 -0.33518900 C -5.84569600 -0.03962600 -0.03437700 C -5.47226800 -1.30594000 -0.50771000 C -4.82681300 0.85737300 0.33462800 C -4.13272000 -1.65598000 -0.60149700 H -6.23545400 -2.01486700 -0.80346900 C -3.49283900 0.50344600 0.22440600 H -5.09116900 1.83614100 0.71524300 C -3.10328900 -0.76548800 -0.24731900 H -3.87293400 -2.64134800 -0.97470400 H -2.74311300 1.22396500 0.52947500 C -1.71342200 -1.19485800 -0.38242300 C -0.60730600 -0.46278800 -0.13897200 H -1.59687100 -2.22099600 -0.72184700 H -0.72168200 0.56606200 0.19198300 C 0.78158600 -0.89720500 -0.27382500 C 1.16585700 -2.18951000 -0.68328300 C 1.81460200 0.01007500 0.01645000 C 2.49826800 -2.54056300 -0.79267200 H 0.41613900 -2.93446700 -0.92020400 C 3.15888200 -0.32644600 -0.08810500 C 3.51776700 -1.61672000 -0.49752000 H 2.76244100 -3.54414400 -1.10991200 N 4.83773500 -2.07681800 -0.64206800 C 6.04463700 -1.48786800 -0.44891600 N 6.12398700 -0.20793400 -0.03520800 N 7.10105300 -2.30001900 -0.70912000 C 7.33773000 0.29276500 0.12932800 C 8.29405500 -1.77514500 -0.53700200 C 8.51595700 -0.44526900 -0.10656600 H 7.37798100 1.32280800 0.46255600 H 9.14388800 -2.42161200 -0.74442400 C 9.87247900 0.00335300 0.04224700 C 10.39863600 1.20174200 0.42974700 H 10.61547600 -0.75014900 -0.19794100 C 9.62102400 2.33802100 0.79303100 N 8.98526400 3.25800100 1.08739600 C 11.86503700 1.42292200 0.50490300 O 12.37164500 2.46967900 0.84042200 O 12.58266800 0.33541000 0.16006900 H 13.51928700 0.57163800 0.23791500 H 4.93099200 -3.03579600 -0.95119200 H 1.55696500 1.01473900 0.33509400 H 3.92606500 0.39498300 0.14275600 H -8.76309700 5.28221000 -1.05098800 H -10.84636000 -3.24221400 1.58055900 conf2 N -7.04711800 0.42653100 0.09839000 C -7.59958000 1.67616800 -0.30168800 C -7.16669500 2.30153500 -1.47909300 C -8.58918500 2.29577300 0.47346300 C -7.70730300 3.52481500 -1.86395700 H -6.40813600 1.82564300 -2.08857000 C -9.13673600 3.51110500 0.07248800 H -8.92600400 1.82200900 1.38749400 C -8.69745100 4.13553600 -1.09446300 H -7.36183000 3.99486600 -2.77796000 H -9.90139000 3.97729400 0.68376900 C -7.91015500 -0.60158800 0.57142800 C -9.11138100 -0.88138200 -0.09454500 C -7.57571600 -1.34496200 1.71182700 C -9.95996000 -1.87872300 0.37698400 H -9.37552200 -0.31517700 -0.97940400 C -8.42196400 -2.35196400 2.16677600 H -6.65395900 -1.12969900 2.23845300 C -9.62003400 -2.62310800 1.50633800 H -10.88533300 -2.08253700 -0.15013200 H -8.14861200 -2.91688200 3.05100600 C -5.64980200 0.21407100 0.04071900 C -5.12685900 -1.03277300 -0.34695600 C -4.74809100 1.23836100 0.36355300 C -3.75970400 -1.24521400 -0.40043000 H -5.80443600 -1.83529500 -0.61096900 C -3.37952000 1.01933400 0.29460200 H -5.12336000 2.20655900 0.67073800 C -2.84225800 -0.22452400 -0.08264000 H -3.40281700 -2.22018300 -0.71098100 H -2.70458800 1.82851700 0.55388000 C -1.39110700 -0.38813800 -0.12563800 C -0.70664200 -1.50353800 -0.45108600 H -0.83504300 0.50747100 0.13961300 H -1.26118800 -2.40002500 -0.71597700 C 0.74560600 -1.66338800 -0.49364800 C 1.28504700 -2.90671200 -0.87179200 C 1.66135900 -0.64336100 -0.17626100 C 2.65239100 -3.11864300 -0.93015100 H 0.61507000 -3.72122800 -1.12506000 C 3.03348500 -0.83882700 -0.22884700 C 3.54935500 -2.08825000 -0.60918300 H 3.03390300 -4.08999800 -1.22695800 N 4.91769900 -2.39752500 -0.69537100 C 6.04292000 -1.67183300 -0.47593200 N 5.96322300 -0.38296300 -0.09104200 N 7.19267100 -2.36429900 -0.68059000 C 7.10620300 0.25525200 0.10116200 C 8.31230200 -1.70419000 -0.48238700 C 8.36770500 -0.34910000 -0.07781500 H 7.01832600 1.28999000 0.40970700 H 9.23604300 -2.25480300 -0.64583600 C 9.65855000 0.25489600 0.10236300 C 10.03142300 1.51198100 0.48181900 H 10.49023300 -0.41170100 -0.10121600 C 9.11770300 2.55581000 0.80307100 N 8.37188000 3.40032200 1.06338100 C 11.45978100 1.90264900 0.59275500 O 11.83242900 3.00607800 0.92226700 O 12.30754900 0.90036700 0.28768000 H 13.20804000 1.24449400 0.38650200 H 5.12979300 -3.34589200 -0.97785400 H 1.30136200 0.33391200 0.12257000 H 3.71021600 -0.03736700 0.02055200 H -9.12121800 5.08478300 -1.40057800 H -10.28000200 -3.40318800 1.86724600 conf3 N 7.35988000 0.21451900 0.08315800 C 7.85441900 1.52745400 -0.15672500 C 8.79736400 2.09883400 0.70870900 C 7.41166500 2.26549400 -1.26313700 C 9.28911500 3.37802400 0.46575900 H 9.14146600 1.53756200 1.56888800 C 7.89590800 3.55061800 -1.48925400 H 6.69009600 1.82852000 -1.94264400 C 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