I. THERMOCHEMICAL CALCULATIONS Optimized structures on the DFT-D3BJ PBE0/def2-TZVP/CPCM(acetonitrile) level of theory: [H6L]4+ N 12.10989274867506 11.21902531241851 32.33453795703685 N 13.30452755675750 11.20219339169863 31.76008559760449 N 14.75186384946859 10.99580762914360 28.90584767483435 N 15.40261345404853 12.61785604349270 27.65586949094440 N 15.49130769133804 15.00681470658363 27.60915051488556 N 14.94949067813484 16.70605234670220 28.80802023210190 N 13.72238261241274 16.47347066361927 31.70659253353946 N 12.51837833961872 16.51169368547711 32.26087659629983 N 9.39646313286736 16.73687173290945 31.53560449282604 N 8.02512650456195 15.10942237609468 31.24042682399276 N 7.89048615983606 12.71759996312016 31.23086140580376 N 9.11402056092385 10.97176688541510 31.50038336426105 C 11.42939424035239 10.24394483332851 31.74048145776361 C 12.21183733231042 9.59479575449966 30.77303563858541 C 13.42586495376046 10.24607773238701 30.81648479206699 C 14.66630080471957 10.05068639864386 30.02379484178878 C 15.63695059928139 11.97164977905048 28.79667784259716 C 13.91966018915383 11.01420364581818 27.81058017407294 C 14.32884643149842 12.03341339149273 27.02137732842889 C 16.13514393046698 13.77926951889775 27.19605243859833 C 15.76494948611233 15.66940613815326 28.73253265015620 C 14.46320172546738 15.64456950409373 26.95138643652326 C 14.12281993816677 16.71248735682041 27.70893649194867 C 14.89737775461384 17.66021578510200 29.91979158952444 C 13.70461234300333 17.42715716295437 30.78058016194278 C 12.46492005150374 18.08452410301092 30.75224403451885 C 11.72081701177988 17.46126835944385 31.73021650224147 C 10.32079169474306 17.67933828363574 32.17396630206230 C 9.07959805120588 16.71945693543394 30.19695580098684 C 8.21520690637810 15.69658652317517 30.00945710811171 C 8.75362100372140 15.75736854024024 32.14847681687741 C 7.19519691716676 13.95448397790034 31.51338346527925 C 8.59747027755030 12.01864288131146 32.11890671871777 C 7.96484302574140 12.09235395078595 30.00627871404843 C 8.73701738903497 10.99494038469654 30.17797822366606 C 10.01051099675412 9.98887303445413 32.11466358476108 H 12.15550809912538 18.89832478086091 30.11574659461044 H 9.99904802605666 18.68585971357683 31.91019601365717 H 10.21652847397248 17.55348725830596 33.25146475161948 H 6.30642937065269 14.00522988372737 30.88836561947525 H 6.90830055144202 13.96838944634367 32.56214463851294 H 9.69075976569778 9.00197977473568 31.78398008084562 H 9.87092447460356 10.06012942514186 33.19232612160244 H 15.55761025610870 10.19576031640880 30.63441345747722 H 14.68982151274060 9.04409214529000 29.60878685145417 H 11.93785080425340 8.76959370403925 30.13500066637044 H 17.14186640182903 13.74975898346609 27.60647296602203 H 16.18175343593454 13.75576482764202 26.10950427419825 H 14.87873589807529 18.66095673478262 29.49064224766503 H 15.81854473932287 17.53878616296069 30.48802756740926 H 13.12248107758675 10.30073092735116 27.68633776578707 H 13.96340124784300 12.38907062937590 26.07218045844348 H 14.07946077133013 15.28823748901175 26.00975150296275 H 13.37788534820000 17.47589471677065 27.55935556136514 H 9.48782598461383 17.43673839005201 29.50502505056697 H 7.71433734379013 15.34148187577644 29.12413317352199 H 7.45653861240468 12.47654651436299 29.13750166487820 H 9.04073065995034 10.22800084011661 29.48540575426102 H 8.80445381772482 15.52424608116439 33.20115430959709 H 8.72341267353079 12.26637027546258 33.16153670381706 H 16.41820892002681 12.20049916854084 29.50522248087927 H 16.52391519358552 15.40776490801498 29.45359494680102 H 12.29463799362347 15.88094471775805 33.01694545258891 H 14.01291820284387 11.85399559695360 32.06370452420892 [H6(LBr2)]4+ Br 17.49658460282120 6.02665232702153 16.34133436863647 Br 6.12355683486171 5.98433179663150 17.26965352542214 N 14.07488497332671 6.76867023056450 14.30983898609142 N 14.64695442824071 9.22366955096607 16.14610721439643 N 13.05745770807873 10.32851281871135 17.07715084304855 N 10.67727452782573 10.27217838028571 17.27395773854875 N 8.98328546720851 9.12605753963435 16.61603730826831 N 9.13598601326767 6.57900024212888 14.72640068718118 C 15.89292676129046 6.04066049487552 15.39608781607424 C 15.16951647564899 7.16009217938928 14.95064402335642 C 15.48338967009973 8.60518723850561 15.11758838048793 C 13.60300196015808 9.99798625113493 15.90739773768054 C 14.77766694637457 9.04317761219120 17.50375681951263 C 13.77776576063532 9.73857347949605 18.09216649631235 C 11.85441139360963 11.11655118960987 17.23530831164036 C 9.93047407635784 9.95855291605616 16.21717983937685 C 10.18806530259613 9.61500177946346 18.38121670425003 C 9.12247713715616 8.89342834231459 17.96568379117963 C 7.96567410925728 8.53236430486117 15.74667376265225 C 8.18652012560095 7.08005539401654 15.54003420870091 C 7.54561656755339 5.97663716805548 16.06859340519043 H 16.52392023184516 8.74427590955550 15.40859457097139 H 15.30756886536643 9.14769322929692 14.18973043201127 H 15.57145116376464 8.44991568628999 17.92629390489888 H 13.52101306420690 9.87677896169415 19.12939833860304 H 11.91878187033446 11.67170166922850 18.16845975901468 H 11.76623051992867 11.80811374653588 16.40047008874744 H 10.63211988685383 9.72769563717753 19.35631174836464 H 8.45011902148712 8.24934057804471 18.50716383088137 H 6.99226461472997 8.69770620133866 16.20730293420294 H 7.99365354211900 9.07306581621065 14.80074468609339 N 14.09770937078416 5.44489729068992 14.34089370171397 N 14.57918585411254 2.88255798940535 16.16018713387760 N 13.01536604428317 1.74155277038652 17.08982647692995 N 10.63323878976151 1.70453013988156 17.27748942995802 N 8.91426614105136 2.80644690372646 16.60774033005549 N 9.15478986659013 5.25566869853815 14.68754306073279 C 15.17099082102256 4.93963449430955 14.97942536454387 C 15.42957549159965 3.48675812113317 15.13421290317286 C 13.57047486801105 2.06101169097416 15.92269124572081 C 14.67628894812204 3.10355389456993 17.51523778309117 C 13.69207356766338 2.38527409080896 18.10214393056875 C 11.84186844778211 0.90784027979312 17.24570564128462 C 9.90864032537637 2.03315739269908 16.20834418667683 C 10.08089953833470 2.29449866699072 18.39247321256726 C 8.99922432417641 2.98763082354783 17.96924117400529 C 7.91778692522167 3.41321223972911 15.72413707682390 C 8.18687495139592 4.86009411817149 15.50490061881011 H 16.46823075090602 3.32484652026716 15.42091749017483 H 15.24333722700800 2.95195767250552 14.20274479297200 H 15.43735502400458 3.73902303825565 17.93673487258316 H 13.41907394650076 2.26547953605635 19.13757372911535 H 11.92342623719434 0.35758789869382 18.18034133290447 H 11.78753887905382 0.21166642160895 16.41186006706289 H 10.49647474574635 2.15709305858787 19.37690868549483 H 8.28151287401621 3.57910570376280 18.51253659295580 H 6.93857379821752 3.26455565036439 16.17752825990101 H 7.95000033892109 2.86984762094163 14.78099023081243 H 9.79251754567620 7.10367990353331 14.16580232392451 H 13.35399428473463 4.92115971999673 13.90161532450127 H 13.25228076326165 1.71013505854809 14.95275248487134 H 10.10077162056160 1.72031441528977 15.19348360340748 H 10.07248053719154 10.32205407974906 15.21085262906969 H 13.25385152911046 10.31062142519718 14.93523904791745 [Ag8L2]4+ Ag -0.25968622888604 4.13514555616312 30.00111775167519 Ag -1.57939471272518 6.25006988883470 31.80425262724774 Ag -2.58035899943148 9.43520576951229 31.08031645995717 Ag -1.03773378175292 11.65409006010446 29.63629527692522 Ag 2.09892665574747 11.56685295887297 28.35295684330204 Ag 3.41385288327210 9.46726559784877 26.52873298545694 Ag 2.11336457455527 6.59701454213265 25.30775588228242 Ag 0.57750561923955 4.35795878458532 26.75075848913606 N 0.00828181566704 7.47923943010462 34.15725053141092 N 0.63178223040059 5.48098766895021 33.77507904716609 N 1.67361699851821 3.80809180737108 32.35328900512894 N 2.65173578366496 3.24994123179381 30.54827709978874 N -1.35547058757694 4.59831836507948 24.38702482474392 N -2.40068052129198 3.86008679363119 26.08640693294629 N -2.13342097545776 4.79675840965829 29.32196802190573 N -2.70412938985325 5.72939246392827 30.10825892538027 N -5.03172989420397 8.15280505987733 29.71107926747507 N -4.82908558463096 10.19196966910478 29.13724627537209 N -3.62317312849912 11.97898917508637 28.01885400250687 N -1.96569846266847 12.63462258286838 26.85772134146591 N 1.11923801746747 11.28022566464051 26.52130356762563 N 1.68811838837126 10.35655459960133 25.72369776879722 N 0.65776902330522 8.34925753111987 23.20830924406791 N -0.15165339958271 6.38243977421658 23.26074935279906 N 2.51557860101414 4.68835711261380 27.49281520489535 N 3.18601866059076 5.66688191630425 26.85586020053665 N 5.74524518515438 7.74397761858886 27.60898157579373 N 5.72389343011898 9.66458165365301 28.52471634259928 N 4.69437656054828 11.34025493240325 29.95394055148937 N 3.12200683438892 11.97065163938669 31.24163479146125 N -0.10253256979515 10.95475625943705 31.38201996824906 N -0.77903312979313 9.97780941708138 32.01491838587762 C 3.35518671144278 4.07438658003083 28.33541373826746 C 4.60719831593602 4.67212300215469 28.24582207247721 H 5.50522383968755 4.40532306572125 28.78081280113391 C 4.45093163834522 5.67242721509033 27.29290318217070 C 5.44884185408613 6.61960401544550 26.73088413282543 H 6.39099738548945 6.10784446411443 26.53420040755249 H 5.08266793965960 7.02605634836035 25.78764005343378 C 6.75142565398776 7.73877557120356 28.54857948973582 H 7.38758225328643 6.88369308328173 28.70537776295911 C 6.74375424847619 8.95779579480563 29.12603076259091 H 7.37776392636357 9.38786422804409 29.88342222912283 C 5.09800439825658 8.91765773071844 27.58663632376282 C 5.46320168540565 11.06576600632072 28.76203485796297 H 4.91921792444758 11.45862962459953 27.90639816835390 H 6.41831961291450 11.58253735900731 28.84395184736075 C 5.23895281482005 11.43230389219763 31.21732816846905 H 6.27883616879897 11.23320007730253 31.41581817811954 C 4.23951646503037 11.82632681422270 32.03296717595687 H 4.22598297053194 12.03342082294870 33.09001080984275 C 3.38218714852675 11.66925108600391 29.96197033436437 C 1.83021928670224 12.43298932430537 31.73279866924522 H 1.36312099314376 13.01062986949577 30.93451801263304 H 2.02603504446464 13.10659647519195 32.56724063954982 C 0.92361089129383 11.33292030535262 32.15387858824609 C 0.91654940529439 10.57753769434327 33.32132421369091 H 1.60043998159630 10.64325988542351 34.15310679916624 C -0.18305236573875 9.73684653974620 33.18870236371790 C -0.73629289692137 8.73208929074948 34.13398821302155 H -0.73419255412816 9.12541612031567 35.15077646015159 H -1.76662350644771 8.49726431223774 33.86561628915394 C 1.05712715075172 7.22761787628696 35.01297083111857 H 1.41033536295127 7.96018715132567 35.71932089387126 C 1.45006507373088 5.95929128567472 34.77641002230342 H 2.21289901190024 5.35622223254662 35.23976614959550 C -0.26119248810381 6.41894330632633 33.38241729871211 C 0.63823845532728 4.11196063401146 33.31377623833519 H 0.77003104222130 3.46003276371623 34.17638795253634 H -0.32476332109430 3.90345631917566 32.85406069738499 C 2.97132360331776 3.49199866742749 32.69553523009689 H 3.32512789379287 3.51992727223983 33.71271459013015 C 3.59108506020646 3.14411412228759 31.54907733183367 H 4.59941900929421 2.81613235140273 31.35896785355123 C 1.46865479310604 3.66280435556863 31.02427569682233 C 2.91017922251189 2.91593801496780 29.15345040352147 H 1.99202409504056 2.49810396189387 28.73921452720188 H 3.66813845652583 2.13271083983655 29.14662123531627 C -1.17981473164633 4.23092156492881 25.67631370577055 C -2.67339384990100 4.46068173465767 24.00427566706393 H -3.01268623373585 4.67902978342915 23.00513697187605 C -3.33507850726871 3.99872473222852 25.08516689814681 H -4.37153933891713 3.74098597871003 25.22513624412220 C -2.70102878693692 3.34652641649684 27.41644207886802 H -1.83326398474901 2.77776709515867 27.75211955917239 H -3.53774454848403 2.65548342438673 27.31337298414734 C -3.02651324721847 4.40913433447600 28.40335520630493 C -4.20938434678349 5.11497919777463 28.59224819611760 H -5.12544777690897 5.02929058205588 28.02887830442266 C -3.95781369719625 5.93411531726265 29.68686124218037 C -4.85518578756207 6.88053897078326 30.39883345776949 H -5.84540392107103 6.44288812767942 30.52766242736682 H -4.45189498477785 7.09923988310017 31.38793634908782 C -6.01431913698620 8.39378909769539 28.77739210107226 H -6.71752301089581 7.63644481986629 28.47345150454559 C -5.89099560245361 9.68748654506833 28.41626037092687 H -6.47051156220239 10.29073457446153 27.73752903902183 C -4.28903289255447 9.24553530460779 29.93849123262330 C -4.44308279080198 11.58445889614723 29.14036518127811 H -3.88958649676112 11.78190815450184 30.05494395216942 H -5.34808589954088 12.19054494607005 29.13209898405497 C -4.12775561425558 12.33581573132846 26.78627175440953 H -5.17866625034928 12.28775022447588 26.55434951871563 C -3.07479740289383 12.74593690453528 26.05014022635375 H -3.01763398303781 13.12044776521099 25.04175827669230 C -2.28348602169491 12.15949900301950 28.07072332093588 C -0.62109358187199 13.01413479051205 26.44534056559070 H -0.10019618624477 13.38618051674363 27.32811931279040 H -0.72165699535959 13.83918664581397 25.73999210045755 C 0.15161832310968 11.90013047123041 25.83525768777523 C 0.08298312263468 11.35846462140111 24.55634685716946 H -0.57996868714085 11.64338369052517 23.75429350208067 C 1.07795087017914 10.38736977080889 24.53267455003296 C 1.52197044107879 9.50313643926299 23.42371840073391 H 1.55480924916706 10.05814922944239 22.48600529140861 H 2.52557635658726 9.12780505609724 23.62592316340091 C -0.39575992914557 8.33772054453998 22.32237037099967 H -0.67116702755403 9.20348677318223 21.74365366671647 C -0.90720679842665 7.09023780057577 22.35007783328869 H -1.71413039643809 6.64250873139628 21.79395435025388 C 0.81687778898979 7.15720679012474 23.80124659485071 C -0.28577391571151 4.96188943759063 23.48771214097378 H -0.46389013481914 4.47741199423430 22.52875832966359 H 0.64929735644275 4.59486189841855 23.90407528374394 [Ag8(LBr2)2]4+ Ag 15.03430940526687 7.54359170578309 12.05410150951947 Ag 13.08167080773363 9.62971079984180 13.69587148098449 Ag 10.01389377819915 9.63021171610905 13.96874871919597 Ag 7.79473679291761 7.54616169151215 12.69992630923148 Br 16.68648007368698 6.01017373103320 17.68225321505842 Br 7.20611524858862 6.01015650937115 18.54117123317210 Br 11.04355209114755 10.81034114918573 8.11277521246886 N 15.34319925707245 6.68308221322820 13.95179520286115 N 14.84692706593586 9.15667613376321 16.19714008364406 N 13.02963330193038 10.13618556162424 16.70978647137877 N 10.61055476529224 10.12805423218281 16.92785851337456 N 8.72912172848396 9.15087885055236 16.74804014096258 N 7.81996745407085 6.68298259816462 14.62364390458964 N 15.27209483488799 7.22332914649844 9.02375206509606 N 14.31577406181897 9.07327068057439 9.45931710466081 N 12.04920393233166 9.76588562231540 11.86398075722930 N 10.70907448249300 9.77054932979131 11.98402758735922 N 8.05617408544316 9.07981565577304 10.02065810104399 N 7.05055737353343 7.22506292300920 9.74645781237844 C 16.03398746920169 6.01016518892695 15.93541603416426 C 15.76211332504491 7.12137365373018 15.14371841777844 C 15.93873562790383 8.56698506898504 15.43319935255210 C 13.72421198105609 9.65202078017204 15.65586664782651 C 14.86433002695478 9.32031052888483 17.56487630824305 C 13.71459990641374 9.94447128935768 17.89100915842721 C 11.79872621940725 10.88449349199228 16.60592116404982 C 9.73587792206324 9.64871754415736 16.01535064376726 C 10.15138506633988 9.92804611310898 18.21275790857714 C 8.96116401560917 9.30523588323566 18.09734401030840 C 7.51731243436069 8.56697059520752 16.18872818607641 C 7.63342365736905 7.12107659446192 15.87314072646300 C 7.51665648030025 6.01015215744458 16.70203886599294 C 16.04233559756434 6.01014900856645 9.16976806055666 C 14.87377269076516 8.00663061640835 10.05035971283504 C 14.96365550626533 7.79751470267223 7.80854891779072 C 14.35496937464721 8.96826602772249 8.08632907073964 C 13.79145713729307 10.22823531040054 10.17720190487051 C 12.37763101931908 10.08416213290854 10.60743082317533 C 11.19947915805668 10.29525108700560 9.89857477222849 C 10.16453613307817 10.09048561782633 10.80553393598593 C 8.69644392440092 10.23336955101254 10.63864550493034 C 7.61225908040230 8.00830859156155 10.69453705072974 C 7.78810347910852 8.97723829649813 8.67340299971479 C 7.14650549498205 7.80444825799672 8.49869000944531 C 6.31489614604799 6.01014285161997 10.01315108608144 H 16.85467752409866 8.72609983070010 16.00303807645440 H 16.02553087627168 9.11934237907657 14.49733013921201 H 15.69311595822527 8.99938215030532 18.17264908350904 H 13.33717888651156 10.28404161416450 18.84117600237402 H 11.85695507356515 11.73551236854659 17.28291006627740 H 11.70607418316422 11.24759369547625 15.58537510553878 H 10.69494029994074 10.26211009906582 19.08079128564772 H 8.25693096667186 8.97952670373774 18.84382913517796 H 6.71607515668860 8.73155099129997 16.90998062465086 H 7.27016756798705 9.11931622078597 15.28195059886962 H 16.49506095359398 6.01014510586453 10.15841669947785 H 16.82897039535923 6.01014110977454 8.41701509094115 H 15.22226808259844 7.33943088846984 6.86846725689582 H 13.96857461764121 9.73703680922308 7.43902271208415 H 13.89887962579872 11.09310935850835 9.52191709609473 H 14.42416664920215 10.38832686208128 11.05061315386735 H 8.23466839168837 10.38533835787316 11.61465862514255 H 8.46856008645905 11.10126961615450 10.01929806006616 H 8.05719007601017 9.74916326753547 7.97265685271697 H 6.73565892823178 7.34633682055065 7.61442842431655 H 6.01903134144346 6.01014378315112 11.05933779823255 H 5.42019081361188 6.01014369148645 9.39204159460366 N 15.34319574667649 5.33724805942354 13.95179650553512 N 14.84691136960771 2.86364945843740 16.19713285323506 N 13.02962124110630 1.88412737959334 16.70976827139933 N 10.61054341218949 1.89224340760610 16.92784053269930 N 8.72910924664061 2.86941787464847 16.74803543349429 N 7.81996559224421 5.33731659808954 14.62364489843193 C 15.76210732095312 4.89895604632848 15.14372108185493 C 15.93872389159447 3.45334303400422 15.43319917314964 C 13.72419629218920 2.36830984782112 15.65585446021190 C 14.86431630356791 2.69999634303414 17.56486685317828 C 13.71458832763351 2.07582779784476 17.89099271346076 C 11.79871811725242 1.13581400852810 16.60589317187144 C 9.73586726414279 2.37159314211244 16.01533911824744 C 10.15137230362414 2.09223098787450 18.21274257065946 C 8.96115030573770 2.71504109407828 18.09733703983182 C 7.51729994034581 3.45333223014540 16.18873048004735 C 7.63341838566676 4.89922547867982 15.87314258913924 H 16.85466299302598 3.29422292111646 16.00304072831894 H 16.02552280721308 2.90098934593484 14.49732794392231 H 15.69310283050906 3.02091773839995 18.17264266250271 H 13.33716900697498 1.73624417892557 18.84115548551130 H 11.85695140078930 0.28478660327359 17.28287101685139 H 11.70606835078732 0.77272645619874 15.58534232636507 H 10.69492773360888 1.75815494128296 19.08077113660394 H 8.25691474997049 3.04073584032688 18.84382623943282 H 6.71606561107630 3.28875561856647 16.90998689644745 H 7.27014673050451 2.90098860200438 15.28195393408908 Br 11.04354373116973 1.20980746520853 8.11281037921153 N 15.27207130171988 4.79698281296216 9.02375506480271 N 14.31574704688144 2.94704289047659 9.45932289641879 N 12.04918294128404 2.25444220118897 11.86397012651660 N 10.70905405971030 2.24976940115907 11.98401606821531 N 8.05616465794054 2.94046473292111 10.02065810812245 N 7.05055521698722 4.79522126606153 9.74645825607193 C 14.87376164124770 4.01367607267804 10.05036382701575 C 14.96360459260457 4.22280940017806 7.80855290763433 C 14.35491683086627 3.05205951014574 8.08633497101421 C 13.79144378921259 1.79207062879683 10.17720642991552 C 12.37761452335500 1.93612532863232 10.60743162210111 C 11.19946557144263 1.72499083607933 9.89858374991702 C 10.16451964623665 1.92978717392071 10.80553314755970 C 8.69642781448446 1.78690575433137 10.63864336437354 C 7.61225426390211 4.01197339937255 10.69453768961960 C 7.78809471482248 3.04304378978782 8.67340291283997 C 7.14650419388217 4.21583796109841 8.49868954662204 H 15.22219966770077 4.68089949139454 6.86846954714863 H 13.96850708317973 2.28329582446338 7.43902906528958 H 13.89888036829450 0.92719749108703 9.52192288210585 H 14.42415386216981 1.63198993972685 11.05061916891087 H 8.23464887793714 1.63493590523569 11.61465472469144 H 8.46854245913794 0.91900883907418 10.01929235066184 H 8.05717830169530 2.27111722780449 7.97265721974213 H 6.73566131480566 4.67395255246842 7.61442790462439 Ag 15.03430540223592 4.47672620550586 12.05410507137130 Ag 13.08165402432965 2.39062585420342 13.69585944929776 Ag 10.01387714996473 2.39011434850584 13.96873686512867 Ag 7.79473180561078 4.47412774524054 12.69992838688900 ----------------------------------------------------------------------------- Optimized structures on the DFT wB97X-D4/def2-TZVP/CPCM(acetonitrile) level of theory: [H6L]4+ N 11.86168366704004 11.10515935458556 32.35104583793811 N 13.08914766556665 11.16046184059840 31.83871576922275 N 14.72230545134065 11.07614850516588 29.06333678871388 N 15.44974333445928 12.68402847434382 27.82805723337173 N 15.58989884346814 15.07387716030541 27.60701920683097 N 15.00021901360672 16.90524840632273 28.57271319754947 N 13.83041594095065 16.46523897079500 31.28061125602252 N 12.68241339999074 16.39206999206019 31.95136199654454 N 9.51576304559417 16.62722127711703 31.64592171324744 N 8.06621333233469 15.06062073076889 31.35599695070237 N 7.83408604314079 12.66864454095171 31.27242509388559 N 8.95680052787752 10.83984443227083 31.44417032616101 C 11.26399406624583 10.11278768565391 31.70235836762626 C 12.12630966810197 9.52308862388428 30.75994789562170 C 13.30188787294417 10.23112027891090 30.88281934695671 C 14.60470626033377 10.10360861646551 30.16452576431261 C 15.62537280623000 12.03904497229445 28.98130329040320 C 13.93197943158528 11.10204788916531 27.92969297279062 C 14.38846227225100 12.10861093207368 27.15243855698156 C 16.25267127191524 13.80439016276404 27.36056935531873 C 15.78793530639211 15.84954318142244 28.67330016785904 C 14.63180365539198 15.66068515044962 26.79992928019027 C 14.25920442563925 16.80730742583048 27.41093620340475 C 14.83868555072052 17.93507681648103 29.60891393018204 C 13.72383501922932 17.55879405388156 30.53608018497000 C 12.48591761181088 18.19658433219228 30.73573672603719 C 11.84155062228296 17.40845571032243 31.66429651939973 C 10.48858844025342 17.53186130529376 32.28463964548752 C 9.11677535864814 16.68772705018763 30.32383858469366 C 8.20608691073958 15.70656697840065 30.14046019501364 C 8.87181901924927 15.63977084865109 32.24582493459737 C 7.19627844144459 13.92606767817907 31.62655141160555 C 8.50224383219846 11.88186951262144 32.11699210929850 C 7.87282414863162 12.10286452293534 30.01057389521531 C 8.58174074141241 10.95744908825975 30.12013705758720 C 9.83132571586448 9.79351055304169 31.99494555391941 H 12.11590691478257 19.09885902723735 30.27359377295273 H 10.11864237114231 18.55010835964475 32.17342061578402 H 10.51243964488989 17.28117248359182 33.34554283578804 H 6.28784071214009 14.03501006954224 31.03797264300101 H 6.95206663579907 13.91300637499701 32.68653267208949 H 9.53696482569407 8.84652273651557 31.54589976788500 H 9.64659286639466 9.75003173450775 33.06760250371381 H 15.44617283705306 10.27678453061090 30.83579528051412 H 14.69780854058090 9.10708125311576 29.73520725533125 H 11.92446779187240 8.69935947690665 30.09256329317239 H 17.20760612594011 13.79478684097064 27.88168793521962 H 16.41434393949035 13.69597390481935 26.29035216321438 H 14.63271658906749 18.87965619594777 29.10895105618562 H 15.78839697828181 18.01504099032451 30.13726771675451 H 13.12975843577642 10.39849676903974 27.77836402749010 H 14.06781755445036 12.46263246048450 26.18573919665093 H 14.31852541718431 15.21695959020477 25.86862957321710 H 13.54753817892558 17.56558432463178 27.12717851042357 H 9.50937763795600 17.42576237835375 29.64378509094529 H 7.63970951158340 15.41225888694184 29.27144433516753 H 7.38438038952617 12.56017503070298 29.16521937012052 H 8.84532588225500 10.21189589650707 29.38752886926427 H 8.97360174731226 15.35429677024210 33.28297983014613 H 8.64429056633120 12.06609935192150 33.17153399643844 H 16.38625863520378 12.25851068876204 29.71608443873324 H 16.47790989111263 15.64623446249240 29.47888102238664 H 12.52921822272915 15.63620565817101 32.60292058085629 H 13.75102844163693 11.83702069816258 32.19055132688661 [H6(LBr2)]4+ Br 17.47235185989457 5.90125116242361 16.73787896599874 Br 6.18537120491497 6.10852169753890 17.63304857309667 N 14.55749545001254 7.11488951826755 14.20454551588652 N 14.94185821262168 9.32693374585399 16.31982570841277 N 13.14983824158063 10.27733481213173 17.03907247689572 N 10.75123624110962 10.08607387341251 17.09410551925969 N 9.04651798226676 8.92341770608300 16.47470890454505 N 8.82136202227146 6.23293520301221 14.64201334879037 C 16.06997707502680 6.13435848187117 15.53659794130369 C 15.55164842421119 7.34747708059617 15.05059199434587 C 15.93215136179782 8.74939821572472 15.39974020353707 C 13.86475930879429 9.99782801056602 15.94967391514118 C 14.92063392887017 9.15699658911939 17.69086298995563 C 13.79877254076667 9.75775741720306 18.14553151691090 C 11.88724115213660 10.99700354935940 17.04792398403979 C 9.99764034676259 9.73981093913502 16.05106053046376 C 10.25906643005969 9.46097577303912 18.22661548210034 C 9.19206800680952 8.73027523252365 17.83653618129163 C 7.97382700423795 8.36286717457568 15.63761972214948 C 8.04791224217559 6.87687756736701 15.53917908524524 C 7.40416412851581 5.88354656546469 16.24486232601251 H 16.90276864441489 8.78897394142909 15.89073065996441 H 15.95963392335989 9.37701961118510 14.51005536912987 H 15.70910118034955 8.63571312730816 18.20934141095019 H 13.40819974026396 9.87652067348527 19.14346752353807 H 11.85541688070810 11.63629916289266 17.92800302152684 H 11.81718489941088 11.60183365795610 16.14621052844889 H 10.70565915316283 9.60333956055363 19.19753461526631 H 8.51813427665019 8.10683777481337 18.40081909383567 H 7.02194662271059 8.66088993353374 16.07598531936787 H 8.05933600040914 8.82111468485702 14.65268239015560 N 14.43877594257456 5.79227285781599 14.15031559489931 N 14.47618048878833 3.10813660195610 16.02139560741416 N 12.90451585596582 1.94182740402200 16.92073254321080 N 10.53369060123681 1.72935956474931 17.25928414831969 N 8.65256462090186 2.68506289344389 16.83693490324981 N 8.71912626637928 4.90960344991689 14.71329946986353 C 15.32732338538206 5.14431473810730 14.93024192747963 C 15.40438387270776 3.65784459119175 15.01935048266328 C 13.48462094873300 2.26911567720669 15.76724787733232 C 14.53583071723708 3.33446724141901 17.38451653983979 C 13.55162511781326 2.60224640685688 17.94997244444737 C 11.78690105213230 1.02074538345065 17.06590718352863 C 9.66640115874221 2.03339400761963 16.29386843541335 C 10.05336125042653 2.21461993727945 18.46244421856743 C 8.87459384216388 2.81895999339533 18.19405268128763 C 7.53085341591507 3.27014087234260 16.08820427067409 C 7.85489830798338 4.67298673333020 15.69049642208117 H 16.41216606072984 3.35219031079717 15.29931568462091 H 15.15466497913788 3.20007740976557 14.06225384766400 H 15.27742326398305 3.98014089907667 17.82518304808173 H 13.25863180250421 2.47986200856423 18.98055553652197 H 11.96717806921676 0.38547612023544 17.93028796669214 H 11.71579028912535 0.41129616998326 16.16771048086332 H 10.58706321302392 2.07266881797839 19.38853043823477 H 8.16996092894592 3.32151809277027 18.83670530979962 H 6.65040149319287 3.23059259778761 16.72710966890062 H 7.35907128601262 2.64688765547561 15.21154347422053 H 9.42181059799402 6.65257067453696 13.94635225035501 H 13.74746878462808 5.37530948294315 13.54297833849839 H 13.19899759082909 1.90190557216467 14.79216254251479 H 9.77288311577015 1.78413740764549 15.24841867438665 H 10.13276522062348 10.08130596913834 15.03501637185412 H 13.60608997292091 10.27496601374996 14.93814379895048 [Ag8L2]4+ Ag -0.24899667551080 4.25669283292286 29.90222339265555 Ag -1.57013042631436 6.35969606277164 31.71555741527663 Ag -2.47523511333326 9.31949489753068 31.03250220577512 Ag -0.93770682573214 11.54485110915900 29.58510997321948 Ag 2.00062999115443 11.48768479975974 28.36364551007551 Ag 3.31910056109776 9.38068841998423 26.55742525352566 Ag 2.11867492248164 6.69191637834805 25.41705955972294 Ag 0.56822121932362 4.46619865331705 26.86236366243771 N -0.01557162095640 7.44435538352291 34.17628906398566 N 0.52884245138516 5.42764781748287 33.76496853427047 N 1.56292960254120 3.75308636891154 32.33994066564325 N 2.60889653095860 3.22262401586107 30.56335626926014 N -1.25987975010053 4.57066420107244 24.38905415572518 N -2.37720115563808 3.87493275980964 26.06291897013988 N -2.12520962137064 4.93518916881902 29.21043642091112 N -2.70397181094445 5.85734238956009 30.00981710766986 N -5.08451801560492 8.17948461515445 29.78915068245329 N -4.83316157353532 10.22794410212203 29.26680001815711 N -3.60914112856338 11.98055288594461 28.11014815728007 N -1.99691189434824 12.61433278115904 26.87204503367509 N 0.99039584166174 11.16586559050196 26.54029527189590 N 1.57522895021489 10.24620437699221 25.74205304595416 N 0.72494406104534 8.31700147205459 23.16042936461019 N -0.03101216554438 6.32815648717457 23.24347811768199 N 2.49963693803382 4.81328276906694 27.64096086427788 N 3.17943203206674 5.79207959902043 27.00533228674986 N 5.78060976524135 7.78542912870801 27.59060043053228 N 5.73175248013722 9.73964556885912 28.43367682521216 N 4.68941060225407 11.40780841002760 29.86119850211454 N 3.14710052384694 12.00109272471110 31.20395039005055 N 0.02548579174009 10.83039937029566 31.32054218213364 N -0.65219089470548 9.85126766548299 31.95849703103939 C 3.36200838657724 4.11618364578098 28.38850084723425 C 4.63666569449465 4.65633937132346 28.24943911209076 H 5.55313897367741 4.31773351834249 28.70850483821674 C 4.46756019836832 5.70771080194625 27.35385193838736 C 5.48257944362555 6.62330841215952 26.75460224478233 H 6.42010109311569 6.09239523035153 26.59214987914147 H 5.13014676065828 6.99221234588320 25.79103773454826 C 6.85197027642177 7.86170963106450 28.46209194983278 H 7.53478641495743 7.03998725741102 28.60629405354974 C 6.82625110216300 9.10005523480213 28.99292738421638 H 7.48639424869550 9.58889168187057 29.69126123332151 C 5.08133962384783 8.92808052770721 27.57029127629456 C 5.41796768849455 11.14006886113768 28.63695036726014 H 4.81825228185533 11.48242526975115 27.79759050964944 H 6.35137488024259 11.70075559945932 28.66307409798433 C 5.28723545862703 11.55636430908913 31.10214601624617 H 6.34348208798434 11.40541243972590 31.25656322651111 C 4.30851707694841 11.92595817804892 31.95158717518775 H 4.32969865112239 12.15847924998517 33.00407105881043 C 3.36637075682189 11.67813183484209 29.92236911129447 C 1.85245943635579 12.42897806016691 31.73325575929549 H 1.36170506413098 13.02299885858035 30.96206033030660 H 2.05014348384338 13.07815368767322 32.58591545907799 C 0.97524111062573 11.29193778081141 32.14088887762529 C 0.92758422153777 10.59272392261242 33.34291334405048 H 1.54870803599428 10.73120819229561 34.21489267896297 C -0.12726729661250 9.70040472878020 33.17907056737548 C -0.71341159912955 8.72940334824436 34.14902579758095 H -0.67940627938690 9.13754958546537 35.15879617128786 H -1.75574898557366 8.53267044192705 33.89756385333000 C 0.97242231683592 7.11308566459228 35.08604685080851 H 1.32060680132419 7.80770288476345 35.83335742492816 C 1.31449739335345 5.83476352715450 34.83106992480193 H 2.02009728609765 5.17808799744857 35.31391661466801 C -0.28996554472642 6.42188178869897 33.35524459018178 C 0.48783680684954 4.07044479352436 33.25810465638147 H 0.54378423945671 3.38567940347108 34.10323729842804 H -0.45770580310519 3.92537781114799 32.74259852456177 C 2.82992753046389 3.35719648312076 32.73634966860435 H 3.12928855916142 3.32866872497056 33.77175909163190 C 3.49197025546594 3.02757698746209 31.60991744972872 H 4.49291148871446 2.65829441928582 31.45514073390629 C 1.42469196683873 3.67481249148231 30.99761017480797 C 2.91324798236779 2.92267518213214 29.16453747738380 H 2.01488862836839 2.49873077834649 28.71524615144999 H 3.68776370575037 2.15622909248740 29.15900118057009 C -1.14660961759731 4.26004132781308 25.69955868484561 C -2.55826397226099 4.38406777681435 23.94216821291507 H -2.84840014235219 4.55808888963004 22.91841142705813 C -3.26452645316997 3.94930660275814 25.00434043876835 H -4.30138167975600 3.67128108392544 25.10324020227684 C -2.72370471925998 3.38197099306940 27.39584363707691 H -1.87817646490800 2.79820923588626 27.76071565429793 H -3.57486041244817 2.71127946110261 27.28122765467100 C -3.05041605594594 4.46992448551637 28.36408861968301 C -4.26225007831340 5.10966767216340 28.60547886082770 H -5.20567473441957 4.95195120744570 28.10508032969143 C -3.99068950575207 5.96981106533663 29.66486732712949 C -4.90641057898058 6.87318452604875 30.42192623688506 H -5.89330650521268 6.42020380733615 30.51381513766036 H -4.51665676795025 7.04436378032590 31.42558007120407 C -6.13773187279198 8.50111733675587 28.95212688011047 H -6.89949272683075 7.78564471383844 28.68743657486604 C -5.98356577876449 9.79901524252135 28.62466660582184 H -6.58732150855016 10.45473642537766 28.01828788425161 C -4.27328482771910 9.22797919841503 29.98376156021554 C -4.37678143889126 11.60352575367596 29.28061418439241 H -3.75589615688981 11.75070206573107 30.16032813086468 H -5.24839608464718 12.25391977789636 29.34353549780659 C -4.17206452484456 12.38058075245250 26.90887523412007 H -5.23576525146717 12.36481792219140 26.73438538609889 C -3.14970473941685 12.77559406446324 26.12498650155151 H -3.13347712488398 13.17045239497654 25.12200518281609 C -2.26486442750579 12.12003494904181 28.08831759706057 C -0.65976372431341 12.98840611122755 26.41250886533009 H -0.11857320305082 13.39120427671390 27.26895586448448 H -0.78111626474376 13.78747149946469 25.68156504187998 C 0.10099601773627 11.85177208769414 25.81456993047824 C 0.09179027749469 11.36327962328597 24.51176453918099 H -0.50271397352039 11.70769366682580 23.67912530822657 C 1.05073121276019 10.35492270240346 24.51685982735051 C 1.54597944157235 9.50503483646190 23.39418093115376 H 1.55928329072650 10.07617365952356 22.46619770814235 H 2.56243990783320 9.16833057114384 23.59952617640098 C -0.27020633317948 8.23663577638613 22.20290133704637 H -0.52997268138490 9.07160545714126 21.57246188365379 C -0.74604981711471 6.97690682637369 22.24967089416796 H -1.50229273625438 6.47969202068268 21.66376552238549 C 0.87606339356500 7.15489447434394 23.81041995554903 C -0.14334743973562 4.91155196634196 23.52974347977872 H -0.25898958520932 4.37871379952704 22.58705387694463 H 0.77324987166507 4.58564128850784 24.01415107245135 [Ag8(LBr2)2]4+ Ag 14.95247670132776 7.53978407408954 12.07676505013133 Ag 13.07880490278146 9.55062123962654 13.67776791314831 Ag 10.02125963060620 9.54062631432862 13.94955500253124 Ag 7.89398593720673 7.54166340308755 12.71292770209189 Br 16.71530059426427 6.01013833731473 17.67224932919676 Br 7.11971452600818 6.01015144088509 18.52396701829191 Br 11.03758109296604 10.85515471037505 8.12709787858746 N 15.25141203958268 6.68509874624250 13.98884478879659 N 14.84035768422835 9.17564846710133 16.20806906561579 N 13.02806841105660 10.18338434142782 16.68969833152508 N 10.60810719778157 10.17564978066433 16.90615013724718 N 8.73732544382335 9.17097385795054 16.75377646701600 N 7.94517304358825 6.68512086188834 14.64687661705883 N 15.30679834077825 7.22492579000241 9.03703950175346 N 14.33443268001888 9.07390764499502 9.44719972577772 N 12.05344928015054 9.66590515320456 11.83169082970853 N 10.70920098041208 9.66629123263021 11.95399500709030 N 8.03809945537125 9.07689072327196 10.01751444151515 N 7.01549405941779 7.22552291021963 9.77507889040886 C 16.01611979356042 6.01014235822011 15.94575499806964 C 15.71980956946171 7.11826132634441 15.16230034279065 C 15.92890167063870 8.56653267346725 15.44649276759930 C 13.71612954764206 9.65273550844172 15.65574512558214 C 14.86555488966264 9.39303696338938 17.57463521571759 C 13.72089152624589 10.03448401626185 17.88046490282077 C 11.79443005579840 10.93278939743880 16.55779393801338 C 9.74566447963919 9.64753760785051 16.01064456386713 C 10.13914286606841 10.02316468298715 18.20123303513852 C 8.95717169314052 9.38399459740300 18.10360062510795 C 7.52935548298307 8.56693323215739 16.19545952366126 C 7.68031305327154 7.11794230262175 15.88209261495023 C 7.51912023622237 6.01015476465563 16.70455991114722 C 16.07782563698463 6.01015603814263 9.21145875018397 C 14.86792866073091 8.00258560445102 10.05015240355791 C 15.04418856697249 7.80932835416383 7.80839118599043 C 14.42526032363850 8.97739189468039 8.06947792855805 C 13.79113181187871 10.22628165979043 10.16360639992862 C 12.37531609892601 10.04585837872689 10.59252415608923 C 11.19911681078024 10.28439002664281 9.89287459364233 C 10.16891145409550 10.04711174940162 10.79386320615116 C 8.69862458078134 10.22681761528599 10.63099736456716 C 7.61804072678455 8.00312884810293 10.70082128612203 C 7.71642556517434 8.98185427175946 8.67485391003202 C 7.06568637158570 7.81234512640488 8.52067143464697 C 6.28255483463361 6.01014372303183 10.07111702505459 H 16.84594762496280 8.70648297130013 16.01891281022817 H 16.02840468309307 9.11530998852116 14.51011871492876 H 15.69668422919366 9.08990964539365 18.18982637726358 H 13.34525060071657 10.41140509143237 18.81812569169811 H 11.84971476655586 11.80301159843414 17.21018510875537 H 11.70158528734251 11.26463316974118 15.52718726267641 H 10.67652856167337 10.39710759360684 19.05781827084068 H 8.24871377741402 9.07991253716514 18.85651273697352 H 6.72647638793875 8.71264061142204 16.91822036795100 H 7.27152188216523 9.11449994498582 15.28911701243180 H 16.49526181456154 6.01015042642331 10.21481941913121 H 16.88956652802751 6.01015272582948 8.48578374009562 H 15.33724800763795 7.35217210791734 6.87697062237845 H 14.06124520559438 9.75119326392635 7.41379985736628 H 13.87561998405429 11.09019857770844 9.50435605284755 H 14.42090207490903 10.40366254375296 11.03543168838586 H 8.23934066461417 10.39493854791718 11.60515109670225 H 8.49285584170312 11.09516181121976 10.00516806249426 H 7.96139559136294 9.75773998306845 7.96838912531873 H 6.62067984929609 7.35544904294981 7.65139014338712 H 6.02581695015684 6.01014720279796 11.12719078052707 H 5.36712648259660 6.01014429713615 9.48091863896065 N 15.25141541990463 5.33519486218384 13.98883967182914 N 14.84036428501021 2.84463870788793 16.20806193785532 N 13.02807209886421 1.83691183019611 16.68969966285530 N 10.60811169187255 1.84465916411713 16.90615773504835 N 8.73733202196003 2.84933880917730 16.75378529330598 N 7.94517591617380 5.33518340994815 14.64687896339901 C 15.71981282967181 4.90202648120751 15.16229329168902 C 15.92890535413679 3.45375380741794 15.44648031066839 C 13.71613112722906 2.36755688658188 15.65574325185767 C 14.86556670457302 2.62725032388331 17.57462797754328 C 13.72090115588315 1.98580952335631 17.88046297927990 C 11.79442991412336 1.08751245233082 16.55780108573171 C 9.74566619633943 2.37276712803788 16.01065236863621 C 10.13915282627121 1.99715326068417 18.20124153673775 C 8.95718333498130 2.63632652326725 18.10361006986295 C 7.52936027374893 3.45337619317633 16.19546922541933 C 7.68031661627373 4.90236564676353 15.88209580212440 H 16.84595496834088 3.31380059525999 16.01889391992222 H 16.02840044929834 2.90497789189035 14.51010453989485 H 15.69670031334222 2.93037350098762 18.18981515344900 H 13.34526233505331 1.60889030671195 18.81812539245576 H 11.84971212662308 0.21729207815568 17.21019486300172 H 11.70158081119054 0.75566553863680 15.52719577353396 H 10.67654146856340 1.62321521825459 19.05782701654547 H 8.24872971066503 2.94041560464735 18.85652333091531 H 6.72648372332056 3.30767236048046 16.91823359764814 H 7.27152329675672 2.90580526905178 15.28913032061122 Br 11.03755234129724 1.16515986894104 8.12709209527948 N 15.30678239249276 4.79539692397617 9.03703335084864 N 14.33440985756664 2.94641612742362 9.44718391076404 N 12.05344525242887 2.35438215279980 11.83168831339843 N 10.70919796864559 2.35398463381029 11.95400301990415 N 8.03808671877240 2.94338891925807 10.01752740059952 N 7.01548824708108 4.79475976675741 9.77508491371192 C 14.86791770974601 4.01772903364245 10.05014229213205 C 15.04415675516953 4.21100859897464 7.80838144320911 C 14.42522489135573 3.04294573769819 8.06946213452611 C 13.79111808858004 1.79403390001302 10.16358445305006 C 12.37530471416489 1.97444488115298 10.59251474252577 C 11.19910181427646 1.73590790561254 9.89287323275962 C 10.16890162308234 1.97317327552783 10.79387170456753 C 8.69861419437635 1.79346447880178 10.63101293635055 C 7.61803990749326 4.01715904569210 10.70082887860055 C 7.71640094944209 3.03841530058229 8.67486896237802 C 7.06566726515585 4.20792676421608 8.52068197254100 H 15.33720855041829 4.66817286308441 6.87696241654910 H 14.06119797979730 2.26915382520427 7.41377940889669 H 13.87560545108654 0.93012307226008 9.50432594191081 H 14.42089585106574 1.61664842693618 11.03540337394924 H 8.23933447872161 1.62534603132572 11.60516917812307 H 8.49284400879444 0.92511794203383 10.00518728334580 H 7.96135917243949 2.26252168644522 7.96840900421021 H 6.62065473207136 4.66481763033993 7.65140099409757 Ag 14.95247885969586 4.48051595447179 12.07675761627134 Ag 13.07880647092736 2.46966850940666 13.67776510673166 Ag 10.02125952293091 2.47966384349776 13.94956183155049 Ag 7.89399215650684 4.47863409203885 12.71293252756697 ------------------------------------------------------------------------ II. CONSTRAINING PILLARPLEX PORES - CALCULATIONS Optimized structures on the DFT-D3BJ PBE/def2-TZVP level of theory: 1_Unrestraint_[Au8(LBr2)2]4+ Au 7.82221737509930 5.73259489290925 24.95739110073293 Au 10.85027093216602 5.73474754733656 24.87424981259205 Au 13.02317835619480 7.82466970541988 26.39756931237971 Au 13.02409768515049 10.85348421763509 26.48050004949627 Br 4.48747563545301 9.49448004492979 20.91006026328941 Br 13.95311732483680 9.49716875592194 20.64904470562876 N 5.56914307637316 8.70796382539735 24.73351591199996 N 5.56935455400260 10.06815235987410 24.77103449998492 N 6.17528123930385 12.65101763225077 22.61692850446567 N 8.03110450530344 13.68550244227371 22.24552258459509 N 10.48672157905164 13.68703487323093 22.17825997306481 N 12.36080096867687 12.65374902814774 22.44674223815641 N 6.17473988771259 6.24776435764487 22.44029180421937 N 8.02931429089803 5.23331978402068 22.01166930861205 N 10.48489646169903 5.23183290377896 21.94465290958566 N 12.35928047877058 6.24780240053324 22.27095968911022 N 13.08548492938862 8.71083805543736 24.52662852190688 N 13.08596461205018 10.07104058435543 24.56383017797724 C 5.23408206078402 8.30045180945171 23.48758891003174 C 5.02379926283285 9.44454056583301 22.70557618788964 C 5.23444435682055 10.54376261678793 23.54948353811410 C 5.04564037522583 12.00126376547938 23.30053578850920 C 7.28117837400954 13.12088306256876 23.24430695290741 C 6.22067905580121 12.90924348312737 21.25525242904732 C 7.38822618361920 13.56463305104742 21.01989596530648 C 9.26505748727045 14.43612226526352 22.45237336367688 C 11.29090014915996 13.12286999308495 23.13428718024204 C 11.06107547333970 13.56654837863469 20.91906529027825 C 12.24021027685550 12.91189816280850 21.08965848447735 C 5.04551310372019 6.85866743263729 23.15942537950144 C 7.27936225823000 5.74091549729023 23.04060662230163 C 6.22101038049250 6.06810698208181 21.06609484238488 C 7.38776899581975 5.42539481803658 20.79450903704128 C 9.26207136763055 4.47036429247591 22.17629800717038 C 11.28842943525278 5.74236685451012 22.93076668237632 C 11.06052894437248 5.42061731985756 20.69444487145497 C 12.23988484366870 6.06424685221721 20.90169732709557 C 13.52491402523885 6.86182673293598 22.92650681027798 C 13.35140543691114 8.30331278350355 23.26420506474361 C 13.51680106225490 9.44739933034522 22.47141431650943 C 13.35229809504814 10.54662240894693 23.32550540090041 C 13.52690275867024 12.00410828461398 23.06618996487221 H 4.89479762234478 12.52004761645376 24.25632881690485 H 4.15536009808280 12.16577351734352 22.67903923508123 H 5.41757197320338 12.62762963290474 20.58431643145238 H 7.78840110184098 13.97945482449398 20.10202720620556 H 9.29347274439111 14.76087062223995 23.49805856593316 H 9.24654441363499 15.31658783510153 21.79835985739002 H 10.61059726661809 13.98118349676901 20.02473089038724 H 13.00544438025894 12.63107410080195 20.37551825531235 H 4.89654770367640 6.28856139018198 24.08581788215210 H 4.15443480683125 6.72758832755513 22.53115719435951 H 5.41889006886348 6.38888792395188 20.41178427011340 H 7.78804605700701 5.06317935581919 19.85467231514073 H 9.28964268488381 4.08736660931316 23.20207684859528 H 9.24251944665165 3.62808874812590 21.47379573996183 H 10.61079922586893 5.05569708714831 19.77832396860712 H 13.00582768329512 6.38349062350209 20.20466623136041 H 14.37994424937458 6.73314815421483 22.24953495673682 H 13.72706902333767 6.29243165885660 23.84321516199675 H 14.38081364509168 12.16816123717675 22.39548662519886 H 13.73161510904299 12.52318085927208 24.01175029250059 Au 5.73270861891620 7.82221319113648 26.59854121050252 Au 5.73486929580961 10.85030019142977 26.68168953873479 Au 7.82449392142879 13.02280922876325 25.15850308423978 Au 10.85348977257655 13.02388963534957 25.07551175846028 Br 9.49446279873565 4.48794832556342 30.64603562729740 Br 9.49725003483333 13.95357996713955 30.90678629821134 N 8.70794913020111 5.56895191070871 26.82239745179909 N 10.06813605371682 5.56922900256186 26.78489399030436 N 12.65098843818968 6.17538189856661 28.93908302912546 N 13.68543681705470 8.03120132386512 29.31059283523667 N 13.68705263030326 10.48682176092729 29.37784560099601 N 12.65379895181490 12.36089618089408 29.10924030896848 N 6.24769808542129 6.17468032729537 29.11566036206978 N 5.23326961202414 8.02926753976261 29.54425645752778 N 5.23206064182173 10.48484481790584 29.61128734874465 N 6.24795557319511 12.35927466901437 29.28499811071979 N 8.71087147827434 13.08537116343602 27.02934443969079 N 10.07106406213178 13.08578952019327 26.99213935191734 C 8.30044444854711 5.23409735866416 28.06837757775117 C 9.44453497853098 5.02396932351976 28.85043317487385 C 10.54375332967466 5.23449385268748 28.00648665116531 C 12.00125228591730 5.04573582891811 28.25547852337706 C 13.12089530773820 7.28130094161929 28.31175396475338 C 12.90914207093171 6.22075342554281 30.30077311043646 C 13.56447117508688 7.38831502532056 30.53620997399038 C 14.43613090372864 9.26512661992648 29.10386390257989 C 13.12284401960206 11.29090662088854 28.42177492624939 C 13.56668908577912 11.06132155849721 30.63699555313442 C 12.91206607158823 12.24045604488210 30.46631810273200 C 6.85867703969300 5.04546446763310 28.39657097543908 C 5.74101940415402 7.27938002805444 28.51534295696831 C 6.06775732890147 6.22082302387004 30.48982290933047 C 5.42506279553495 7.38759505611445 30.76139162786820 C 4.47045600417986 9.26210915885056 29.37961968311226 C 5.74239718524714 11.28849724034555 28.62516622302229 C 5.42105475820646 11.06035115807768 30.86152042868859 C 6.06463645371321 12.23973597659378 30.65428144602596 C 6.86187395637490 13.52496983453733 28.62946728121505 C 8.30335348254889 13.35152875442216 28.29171678299105 C 9.44745132216879 13.51699443473153 29.08448393845874 C 10.54666781260543 13.35232277052424 28.23040691253685 C 12.00413853535964 13.52695673067794 28.48973828600123 H 12.52006944471595 4.89482229932502 27.29971431405945 H 12.16572143360317 4.15549656516094 28.87704624617464 H 12.62748050315387 5.41763734724921 30.97167894108786 H 13.97916897354050 7.78851826164691 31.45412116282297 H 14.76116673336328 9.29351875020147 28.05827070097192 H 15.31642740434055 9.24658034416747 29.75810545625482 H 13.98130365318667 10.61086364292160 31.53134947393448 H 12.63125843723498 13.00575010614943 31.18040098362793 H 6.28855337995638 4.89634879202959 27.47021375657334 H 6.72770862308018 4.15442964612536 29.02492485095711 H 6.38837801027781 5.41863293077276 31.14412655856352 H 5.06265703859586 7.78778943865703 31.70119090747993 H 4.08749891781762 9.28974965174538 28.35382642178389 H 3.62814933298447 9.24263999890081 30.08208651049815 H 5.05624807694602 10.61055648141712 31.77765438981638 H 6.38396691519355 13.00562587593381 31.35133060883532 H 6.73321436879873 14.37997253709292 29.30647707731966 H 6.29240229289150 13.72711997710113 27.71280729283175 H 12.16810363807721 14.38087180701243 29.16045802094631 H 12.52325919051925 13.73171488111245 27.54421407791173 2_RESTRAINED GEOMETRY Au 7.81750204879794 5.72594691387523 24.93452111371739 Au 10.85244913290303 5.72763044323264 24.85106291163835 Au 13.03183869390180 7.82158081081809 26.42068281730382 Au 13.03351610896942 10.85672184229662 26.50376174181815 Br 4.37771627899375 9.49297314085258 20.95840045217151 Br 14.06909366584890 9.49659468136476 20.69251052324424 N 5.52772512632902 8.70661302964878 24.76221474151553 N 5.52855349635210 10.06700803496358 24.79971700651335 N 6.15683785365580 12.60440503797702 22.61424742109503 N 8.02919855848574 13.59247893944135 22.20072082993387 N 10.48770309758778 13.59373276943458 22.13339986771366 N 12.38099005109113 12.60765626183831 22.44325921246142 N 6.15367213322964 6.29315875362665 22.44050130502766 N 8.02537360983331 5.32809042830098 21.97324316292850 N 10.48384213555667 5.32913655377027 21.90577663139076 N 12.37738289630878 6.29601798373923 22.26996404230260 N 13.12766244807755 8.71069991357079 24.55334126671920 N 13.12862544291764 10.07109977182331 24.59060074043526 C 5.17547228656411 8.30014635552732 23.52124082097425 C 4.95081556270919 9.44335661476711 22.74268111520985 C 5.17686278059655 10.54168936043037 23.58302938314027 C 5.01800915991400 11.99993167930493 23.32353034850883 C 7.27101248851097 13.08072055357126 23.22169146428254 C 6.20760259884378 12.80087132171150 21.24252102704671 C 7.38435541977358 13.42943669023749 20.98083306813351 C 9.26388288922684 14.34937111194410 22.37960825874552 C 11.30154861808360 13.08306326774404 23.11118235328927 C 11.06435433133794 13.43080882396253 20.87982901159646 C 12.25433286585634 12.80343915548353 21.07635442810252 C 5.01521823910157 6.85858188698584 23.18183402283186 C 7.26722609449216 5.78284468633755 23.02089228176988 C 6.20482939804541 6.17338497554484 21.05999122693438 C 7.38115544602624 5.55938031909935 20.76409711129369 C 9.25960238570358 4.56181296916355 22.11016764198264 C 11.29763914549092 5.78481171638995 22.91036211600817 C 11.06082121384862 5.56076714543491 20.66321681354752 C 12.25098039651379 6.17593978473695 20.89430803271476 C 13.55422204943395 6.86247117454465 22.94784831432615 C 13.41191692572447 8.30405706091553 23.29510952109664 C 13.59371363398799 9.44715989722459 22.50527732523847 C 13.41357860755001 10.54558430539102 23.35652346142997 C 13.55769246135676 12.00376591179756 23.08825558945233 H 4.89927216845782 12.53491100279592 24.27470006656869 H 4.12308112455884 12.18231311784214 22.71369722295930 H 5.39982053832800 12.50500770584478 20.58362370705925 H 7.78977004734152 13.80055392705251 20.04669004833882 H 9.29194478633647 14.71273839095347 23.41245616388746 H 9.24470795166048 15.20576057331294 21.69430941639407 H 10.60756781090219 13.80111971617647 19.96938083104238 H 13.02478529861141 12.50809700224379 20.37394892606820 H 4.89582466325756 6.27211352732322 24.10205978027430 H 4.12024070081618 6.71086660561588 22.56275981030943 H 5.39754981922951 6.50629672545907 20.41838830372225 H 7.78663566838563 5.24053904582211 19.81087384937960 H 9.28752034144370 4.14273035429460 23.12168960984956 H 9.23994810766209 3.74411427165611 21.37913596048102 H 10.60413026401827 5.24139604923635 19.73362639322065 H 13.02168260741935 6.50940558753932 20.20946491458429 H 14.41410525764012 6.71524471243893 22.28077987624702 H 13.72417829559877 6.27647262838128 23.86039521774872 H 14.41713900278480 12.18585981611801 22.42928279524231 H 13.72960307801077 12.53916251642514 24.03103644363106 Au 5.72599070967018 7.81750590810648 26.62146849832202 Au 5.72763845074759 10.85245537392811 26.70494260819288 Au 7.82158274140527 13.03182569795194 25.13532865017682 Au 10.85672780276320 13.03351463875940 25.05222629787212 Br 9.49293474031676 4.37778187998852 30.59762664313258 Br 9.49665026238589 14.06916111175279 30.86346608728257 N 8.70660249863503 5.52767576847089 26.79377404624034 N 10.06699783788589 5.52852049904390 26.75628346993616 N 12.60436598953675 6.15688189069495 28.94178445076919 N 13.59245388172439 8.02923970421401 29.35529373580194 N 13.59376855824074 10.48774441952176 29.42258911885953 N 12.60769895766879 12.38103054232748 29.11271268481812 N 6.29312719477209 6.15363983560297 29.11548303812129 N 5.32806765038085 8.02534560031472 29.58274141881156 N 5.32917189324771 10.48381357423693 29.65022476033399 N 6.29606287120448 12.37735256884401 29.28605224029358 N 8.71071729184944 13.12761300336231 27.00266904251569 N 10.07111947391308 13.12859306174655 26.96539476447251 C 8.30012809798351 5.17545874527722 28.03475421926852 C 9.44333397771075 4.95084135019970 28.81333248166722 C 10.54167108044313 5.17687773361577 27.97298776682036 C 11.99991303180341 5.01804260679477 28.23250161270609 C 13.08071631362916 7.27103529328885 28.33432802354567 C 12.80079229449856 6.20767768350275 30.31351602905084 C 13.42936554211574 7.38442880479477 30.57519264782884 C 14.34937665946545 9.26390364578195 29.17639455589881 C 13.08307972335153 11.30157133782922 28.44480096941686 C 13.43088339401795 11.06442498954946 30.67615157403937 C 12.80351914437925 12.25440473465033 30.47961540371213 C 6.85856298097514 5.01519050354258 28.37415251096941 C 5.78284876073623 7.26721176848605 28.53509402388306 C 6.17330446097974 6.20477276319528 30.49598975950109 C 5.55930521710634 7.38110133378207 30.79188383278637 C 4.56182091753664 9.25959274780984 29.44581901994178 C 5.78482915337491 11.29762832999813 28.64564527088433 C 5.56084162674223 11.06076304018371 30.89279080622394 C 6.17602113605786 12.25092096967363 30.66170893699584 C 6.86250558629049 13.55420315490098 28.60817683706780 C 8.30408765479896 13.41190945145672 28.26089664604283 C 9.44719692572484 13.59374839024518 29.05070832921919 C 10.54561402017002 13.41359768249332 28.19945639979536 C 12.00379646936878 13.55772608191090 28.46771329121672 H 12.53490150816217 4.89931670499192 27.28133578429949 H 12.18230340688908 4.12311604794275 28.84233432035236 H 12.50490250664705 5.39991396649012 30.97242394908844 H 13.80046050969358 7.78986235111255 31.50933635995325 H 14.71274652087891 9.29194302566014 28.14354694491291 H 15.20576480397940 9.24471673616464 29.86169478550282 H 13.80122376914667 10.60765767019601 31.58659747347402 H 12.50820715178332 13.02487954424248 31.18200897846982 H 6.27210006664392 4.89578776902384 27.45392451387033 H 6.71085517036228 4.12021346741260 28.99322918141197 H 6.50617964366273 5.39747570535178 31.13758958343634 H 5.24043210381469 7.78656723985583 31.74510261140996 H 4.14274938692907 9.28753235964845 28.43429306274979 H 3.74411496935347 9.23995130624910 30.17684298056880 H 5.24149525336625 10.60405396812054 31.82238074106634 H 6.50951558497170 13.02160427185987 31.34655948617447 H 6.71528206571042 14.41407578397027 29.27525933350083 H 6.27649446160501 13.72416986126188 27.69563992733496 H 12.18588315886308 14.41717350185323 29.12668638202582 H 12.53918867193116 13.72964414140258 27.52493123336304 3_RESTRAINED GEOMETRY Au 7.81359428525859 5.72151291453799 24.91359871266119 Au 10.85510504787081 5.72301923450516 24.82973667117558 Au 13.03826378424998 7.81764148532620 26.44180751616929 Au 13.03974401011835 10.85894991333136 26.52528346715274 Br 4.26131050890327 9.49175373188184 21.00997220543143 Br 14.18740394461030 9.49547312932049 20.73772482670199 N 5.49157194043149 8.70576683005842 24.78907008516421 N 5.49250829541531 10.06660825659723 24.82660393847060 N 6.13879787773902 12.55770339925138 22.61343298582014 N 8.02640192702687 13.49942753942985 22.16184415579767 N 10.48824286406639 13.50061004160816 22.09430912791381 N 12.39869405801310 12.56074827400924 22.44153609394299 N 6.13535439138075 6.34002565088074 22.44260954744347 N 8.02261384947233 5.42378940416583 21.94018020568934 N 10.48441675139216 5.42478172229311 21.87241092233830 N 12.39542936843615 6.34292550240528 22.27094511953859 N 13.16545554941727 8.70963701975001 24.57846006705814 N 13.16624585465622 10.07047837217825 24.61582426391351 C 5.11762682293757 8.29988623002487 23.55437890967672 C 4.87439406594316 9.44249445356040 22.78138013335605 C 5.11923267121290 10.54046438348149 23.61612432969719 C 4.99068698551522 11.99901969029405 23.34567638095727 C 7.26031447273494 13.04029283868425 23.20195825515887 C 6.19510817944469 12.69252807282063 21.23448222637285 C 7.38064831300339 13.29372106077415 20.94882125615631 C 9.26203901458240 14.26040692407848 22.31372177468819 C 11.31078099559358 13.04238695064667 23.09080150714758 C 11.06645045248363 13.29522035437354 20.84763198769931 C 12.26644952475124 12.69514824384520 21.06774570497091 C 4.98744350478766 6.85861457655311 23.20399751981858 C 7.25639640350415 5.82496636390051 23.00393345655360 C 6.19216659924993 6.28194833798359 21.05833492198911 C 7.37747165100170 5.69684842705057 20.74019470773581 C 9.25777580693102 4.65488638041962 22.05003800710533 C 11.30719851271090 5.82686991939702 22.89263979110036 C 11.06278424312754 5.69825420477307 20.63895440808798 C 12.26314346766393 6.28456233438949 20.89182986097976 C 13.58279809832636 6.86230695362488 22.96868270890578 C 13.47147203866243 8.30365372461859 23.32521935748165 C 13.67195417744280 9.44620991541134 22.53997506111396 C 13.47280973686978 10.54423925729065 23.38672378167698 C 13.58577642785088 12.00277553839014 23.10934820323032 H 4.90340375625301 12.54806949096026 24.29206114505254 H 4.09259758446749 12.20125209092260 22.74692710752449 H 5.38302970865251 12.38274914523928 20.58757979537856 H 7.79119461060315 13.62129433312699 20.00075617992020 H 9.28980360112161 14.65878179391615 23.33358961574297 H 9.24211145113266 15.09328073733488 21.59992796177980 H 10.60401305723828 13.62215637873265 19.92354714841973 H 13.04196210367477 12.38588198473149 20.37720214319737 H 4.89891742992034 6.25831673376475 24.11861740092576 H 4.08942930707782 6.69069334080929 22.59461933388510 H 5.38050741422919 6.62773502444302 20.42939707398767 H 7.78823168068945 5.42216565900231 19.77557000438252 H 9.28544224473034 4.20171572506423 23.04676848629023 H 9.23724031440084 3.86206579124226 21.29200447659820 H 10.60020105495176 5.42305888933702 19.69823424713154 H 13.03888038015263 6.63098121577067 20.21940783520173 H 14.44647666592181 6.69438057319738 22.31154913614790 H 13.72082164388041 6.26251811221440 23.87748925742891 H 14.44927054938027 12.20512564264045 22.46174131105657 H 13.72525811874458 12.55210669149880 24.04929922792772 Au 5.72153054120433 7.81359861426381 26.64240302487928 Au 5.72302441382503 10.85510924048889 26.72627035452616 Au 7.81764498145013 13.03824544556679 25.11419529370751 Au 10.85895187260144 13.03972993533496 25.03070482553468 Br 9.49173732111794 4.26134264328902 30.54604640360215 Br 9.49550398946662 14.18744640866158 30.81825493269241 N 8.70576066523766 5.49155166100301 26.76693044002192 N 10.06660213057267 5.49249310908139 26.72940058136953 N 12.55768696619965 6.13881911875416 28.94258116569700 N 13.49942092814396 8.02642145325420 29.39415904066402 N 13.50063474161200 10.48826183618618 29.46168157928488 N 12.56077412989612 12.39871182218541 29.11444533262480 N 6.34000964650658 6.13534463425514 29.11339065280083 N 5.42377885579240 8.02260649113011 29.61582035686061 N 5.42479859259464 10.48440937438461 29.68359451050249 N 6.34295054300042 12.39541910157353 29.28506338510232 N 8.70964850934502 13.16542478563480 26.97754236811392 N 10.07048995499449 13.16622149850800 26.94016970210201 C 8.29987727721956 5.11762440794480 28.00162572619267 C 9.44248386937053 4.87440789919126 28.77463205228564 C 10.54045549286417 5.11923903002871 27.93988819925037 C 11.99901112969165 4.99070329520154 28.21033951497755 C 13.04029631280164 7.26032330503387 28.35404844658463 C 12.69248843663916 6.19514847590920 30.32153337557666 C 13.29368752246578 7.38068736661939 30.60718767339427 C 14.26041595184585 9.26204807581080 29.24227287673983 C 13.04240322176332 11.31079110481917 28.46518556504842 C 13.29526020660667 11.06648238329228 30.70835504557768 C 12.69518951995380 12.26648114121178 30.48823578552453 C 6.85860471883434 4.98743709965236 28.35200172378254 C 5.82496839731469 7.25639534796291 28.55206725721330 C 6.28190828924035 6.19214486048260 30.49766460572394 C 5.69681128795091 7.37745127645544 30.81580509031253 C 4.65488997793305 9.25777697362239 29.50596327279098 C 5.82687942798491 11.30719668008497 28.66336724224828 C 5.69829097848311 11.06276512318351 30.91705189315596 C 6.28460437804642 12.26312232382543 30.66417860891421 C 6.86232761960867 13.58279129201532 28.58732746264442 C 8.30367212292936 13.47146713352489 28.23077945398111 C 9.44623246792916 13.67197208204790 29.01601196059807 C 10.54425747190700 13.47281501614346 28.16925999663875 C 12.00279483927079 13.58578904580682 28.44662859240314 H 12.54806064228574 4.90342780002273 27.26395383576597 H 12.20125190230294 4.09261436695915 28.80908684001934 H 12.38269272641779 5.38308130694506 30.96844192094423 H 13.62125042037337 7.79124294851475 31.55525230098105 H 14.65878483178158 9.28980128121033 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7.81340810706728 26.46066790596353 Au 13.04262656992951 10.86154528619525 26.54454174340474 Br 4.13717329049596 9.49053676697325 21.06514599774733 Br 14.31302819115497 9.49421943751783 20.78571709964019 N 5.45796971141126 8.70525440290861 24.81427205901803 N 5.45882221462708 10.06633752446413 24.85181672342685 N 6.12124000812892 12.50982201606363 22.61482979623387 N 8.02384415608561 13.40400145611769 22.12956761116105 N 10.48860772296063 13.40501560626219 22.06179311643725 N 12.41569751843076 12.51238323358139 22.44189322173570 N 6.11818864958412 6.38829841414114 22.44682330991845 N 8.02049909712428 5.52132306282225 21.91353954717513 N 10.48528741539098 5.52209376918920 21.84559576787753 N 12.41309478046031 6.39094589279676 22.27412018290437 N 13.20126466638596 8.70870485195313 24.60202577267412 N 13.20182887665214 10.06978388682361 24.63945366012257 C 5.06011112888596 8.29980278055825 23.58716086484400 C 4.79667370031551 9.44171035470237 22.82030632742693 C 5.06159250675344 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7.23980248142617 12.95234904109150 23.17157954561706 C 6.17223116779668 12.47533019360660 21.23239698161236 C 7.37440458834764 13.02031807455819 20.90623748629926 C 9.25882817804433 14.07417159170119 22.20185886452889 C 11.32887855752948 12.95398687523705 23.05907401544468 C 11.07026714412754 13.02201633189507 20.80454498363861 C 12.28890922626055 12.47788408399280 21.06428070651570 C 4.93477821360054 6.86190744642900 23.24375277471190 C 7.23669465764991 5.91553178661250 22.97877428885192 C 6.16981010033902 6.49858204351631 21.06833386650904 C 7.37166277493065 5.97140335627864 20.71307625340080 C 9.25507194321608 4.84688479164061 21.94900695335869 C 11.32595785460357 5.91712147225138 22.86631357409211 C 11.06712565706301 5.97282188052997 20.61145357247071 C 12.28613687992704 6.50113002838205 20.90043837196684 C 13.63806456010865 6.86529827419638 23.00524848476962 C 13.58906661473402 8.30301614461228 23.38443821367961 C 13.83041527186805 9.44433938748326 22.60995184941671 C 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11.07037626711641 30.94993966343943 C 6.71761433282865 12.30512666883873 30.63211966326966 C 6.87233680999441 13.68608214640957 28.51873250368666 C 8.30247189844516 13.69901489416528 28.11231536684979 C 9.44252128288076 13.98230426270331 28.87391703341403 C 10.53909051838647 13.70001589787775 28.05058783068230 C 11.98952927032192 13.68845563010042 28.37735966947333 H 12.59015875548225 4.90425283470852 27.22109408082540 H 12.25658711665861 4.00174257285403 28.72024171069853 H 11.89538268993183 5.32919169640368 30.91266882585512 H 12.90658667734810 7.80012443558049 31.65248964259829 H 14.41484694739842 9.28258395033820 28.48985913906045 H 14.61744282252373 9.23347850110919 30.26415083469999 H 12.90916454338174 10.59177557095437 31.72939713353024 H 11.90004491398338 13.10026338830195 31.12568027092764 H 6.21457935123833 4.89968344529880 27.39618374297052 H 6.63130431483547 3.99826513033301 28.87502322710078 H 7.10878502382280 5.32582175519773 31.04395669709140 H 6.13804086220428 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