490 Figure S9, initial graphene plane C408H82, E(wB97X-D) = -15595.03485230 a.u. C 90.90923661 -6.58286555 0.51285291 C 90.91340156 -5.15575074 0.51246231 C 90.88576123 -10.87351665 0.51343129 C 90.90653417 -9.45743236 0.51359727 C 90.91594165 6.29320752 0.50495441 C 90.91207794 7.71994376 0.50475708 C 90.91965379 2.00058026 0.50787393 C 90.91889623 3.42796904 0.50667612 C 90.91672125 -2.29093300 0.51122073 C 90.91857068 -0.86324181 0.51029694 C 90.90846127 10.58915002 0.50642027 C 90.89769234 12.01002299 0.50880807 C 89.68910006 -11.57045345 0.51281213 C 88.46893208 -10.86812342 0.51273008 C 88.46904526 -9.48311647 0.51318039 C 89.68268468 -8.75262281 0.51349286 C 89.68633639 -7.28949472 0.51357996 C 88.47526118 -6.56056057 0.51423687 C 88.47638094 -5.17982593 0.51421043 C 89.68901556 -4.45224384 0.51333230 C 89.69175635 -2.99356033 0.51296881 C 88.47891996 -2.26562271 0.51406884 C 88.48003308 -0.88628391 0.51324695 C 89.69425554 -0.16033123 0.51127612 C 89.69506019 1.29752475 0.51016116 C 88.48120814 2.02328854 0.51159268 C 88.48056150 3.40265182 0.51019034 C 89.69380178 4.12961414 0.50764511 C 89.69167359 5.58801844 0.50687267 C 88.47797867 6.31137429 0.50893861 C 88.47567241 7.69213680 0.50904596 C 89.68618643 8.42063353 0.50692777 C 89.67736335 9.88313517 0.50818575 C 88.46708606 10.59978451 0.51220989 C 88.46461485 11.99180659 0.51500935 C 89.67094094 12.69227554 0.51337404 C 94.62757484 -4.43136496 0.50842109 C 94.62894794 -3.01016033 0.50783341 C 94.62012172 -8.71723847 0.51318617 C 94.62767891 -7.29681855 0.51117567 C 94.62485256 8.44158799 0.50437812 C 94.62137196 9.86020894 0.50301062 C 94.63037419 4.15092399 0.50756773 C 94.62816758 5.57174230 0.50682830 C 94.63041854 -0.14061068 0.50781563 C 94.63121192 1.28075680 0.50785550 C 94.61876223 12.73998458 0.50104830 C 94.60138474 14.14513091 0.50346335 C 93.39907013 -9.39765966 0.51418477 C 92.17211810 -8.72062442 0.51352095 C 92.16851115 -7.30262936 0.51252264 C 93.39817015 -6.59230609 0.51123598 C 93.39974057 -5.14002208 0.51006150 C 92.17159554 -4.43163949 0.51091670 C 92.17354604 -3.01335861 0.51019446 C 93.40125485 -2.30186038 0.50860437 C 93.40256620 -0.85073672 0.50808395 C 92.17571044 -0.14037580 0.50847453 C 92.17648814 1.27846437 0.50747260 C 93.40321845 1.98984947 0.50694840 C 93.40238533 3.44102745 0.50630507 C 92.17549534 4.15122043 0.50546179 C 92.17339783 5.57040825 0.50456534 C 93.39947792 6.28111433 0.50464076 C 93.39617511 7.73275398 0.50375838 C 92.17017960 8.44399416 0.50355560 C 92.16752179 9.86301155 0.50370190 C 93.39378330 10.57116087 0.50272627 C 93.39264452 12.02540374 0.50319389 C 92.16714875 12.74279364 0.50706770 C 92.18766173 14.14746763 0.50983726 C 93.39541701 14.84297077 0.50818009 C 98.33884105 -6.57036298 0.50673880 C 98.33985932 -5.15359162 0.50607822 C 98.31979964 -10.85518093 0.51214707 C 98.33739378 -9.45110156 0.51028605 C 98.33916942 6.29800920 0.52150485 C 98.33950900 7.71426982 0.51904320 C 98.34333177 2.00789604 0.51857979 C 98.34285761 3.42406169 0.52100649 C 98.34130567 -2.28290337 0.50854329 C 98.34051334 -0.86596812 0.51136874 C 98.33918081 10.58301001 0.50692278 C 98.33333429 11.99928878 0.49753569 C 97.11313874 -11.55372154 0.51613688 C 95.90677190 -10.85810377 0.51724822 C 95.88691149 -9.45228236 0.51376508 C 97.11129126 -8.73526984 0.51073167 C 97.10999914 -7.28186686 0.50860712 C 95.88509231 -6.57422989 0.50910240 C 95.88329635 -5.15290523 0.50782878 C 97.10961425 -4.44317072 0.50667571 C 97.10820785 -2.99442791 0.50713212 C 95.88369351 -2.28730394 0.50740088 C 95.88412879 -0.86232529 0.50827869 C 97.10885146 -0.15387148 0.51061762 C 97.10954330 1.29551740 0.51287213 C 95.88562122 2.00271110 0.51019761 C 95.88508771 3.42908553 0.51086724 C 97.10886889 4.13631588 0.51575089 C 97.10726760 5.58597730 0.51555331 C 95.88238926 6.29374409 0.50980675 C 95.88138900 7.71865277 0.50812301 C 97.10573228 8.42446252 0.51133584 C 97.10702557 9.87496166 0.50688493 C 95.87844004 10.58132283 0.50265784 C 95.88541285 12.00277555 0.49860031 C 97.10677987 12.67967080 0.49373150 C 102.05580353 -4.42612728 0.50601776 C 102.05169329 -3.01414770 0.50869754 C 102.05150215 -8.70711676 0.51104432 C 102.05761962 -7.29220181 0.50768654 C 102.05021317 8.44574185 0.53887341 C 102.05258081 9.85695145 0.53149805 C 102.05524060 4.15672817 0.54448499 C 102.05063235 5.56840128 0.54651654 C 102.05096575 -0.13676436 0.52185392 C 102.05571219 1.27515893 0.53101471 C 102.05002282 12.73781482 0.51077634 C 102.03088998 14.13944374 0.49630994 C 100.82425163 -9.38922858 0.51095778 C 99.60396443 -8.71376428 0.50882802 C 99.59548398 -7.29131231 0.50676841 C 100.82335441 -6.58549971 0.50602762 C 100.82003732 -5.13624402 0.50544090 C 99.59617927 -4.43210649 0.50597934 C 99.59327089 -3.00581427 0.50795200 C 100.81802153 -2.29950264 0.51034864 C 100.81083377 -0.85240156 0.51584257 C 99.59444021 -0.14572874 0.51617656 C 99.59748730 1.28801596 0.52178756 C 100.81802015 1.99082454 0.52994017 C 100.81779845 3.44118196 0.53490632 C 99.59703567 4.14383653 0.52898164 C 99.59378093 5.57738861 0.52993391 C 100.81011703 6.28342672 0.53784069 C 100.81756841 7.73093808 0.53464402 C 99.59300840 8.43734559 0.52421356 C 99.59749257 9.86242867 0.51733989 C 100.81882235 10.56886064 0.52041263 C 100.82224881 12.02140389 0.50919669 C 99.59773199 12.73562583 0.49405077 C 99.61708061 14.14363179 0.47581639 C 100.82151599 14.83807765 0.47745495 C 105.77199639 -6.56313321 0.50840001 C 105.77325400 -5.15161521 0.50628750 C 105.74568336 -10.85026209 0.52590278 C 105.76627012 -9.44902475 0.51822949 C 105.74101482 6.30771870 0.56459622 C 105.76940947 7.69532887 0.55221976 C 105.76866281 -2.26322375 0.50914107 C 105.74095821 -0.87633237 0.51588772 C 105.77399204 10.58042977 0.53328396 C 105.76754228 11.99257567 0.52597503 C 104.53525960 -11.54803903 0.52866083 C 103.33217226 -10.85238882 0.52327281 C 103.31506289 -9.44372543 0.51571855 C 104.53975059 -8.72973404 0.51385865 C 104.53733157 -7.27664420 0.50913339 C 103.31657941 -6.57129795 0.50704333 C 103.31372794 -5.14538538 0.50566643 C 104.53763371 -4.43929179 0.50575082 C 104.53395456 -2.99152252 0.50790969 C 103.30794413 -2.29466225 0.51098809 C 103.29317365 -0.86705333 0.51809310 C 104.51829652 -0.16117322 0.52194159 C 104.49878858 1.27250100 0.53324485 C 103.32203940 1.97937370 0.53946106 C 103.32189026 3.45208795 0.55123927 C 104.49829770 4.15889840 0.56543893 C 104.51864397 5.59320341 0.56378452 C 103.29322683 6.29889783 0.55390208 C 103.30845261 7.72599482 0.54777764 C 104.53434752 8.42178747 0.54677400 C 104.53813072 9.87169501 0.53825194 C 103.31124514 10.57596079 0.53213860 C 103.31880025 12.00091978 0.52366196 C 104.53654363 12.67511886 0.52352119 C 109.49389746 -4.43614300 0.50720304 C 109.49310218 -3.02250459 0.50531316 C 109.48559638 -8.70664446 0.51975200 C 109.49169410 -7.29396982 0.51480236 C 109.49222520 8.45563716 0.51550978 C 109.49186978 9.86921958 0.51027511 C 109.48366610 12.74240440 0.49718041 C 109.46079771 14.14256457 0.48587955 C 108.25362474 -9.38842279 0.51925239 C 107.03590057 -8.71396698 0.51589311 C 107.02727589 -7.28880647 0.51129467 C 108.25418408 -6.58749737 0.51063885 C 108.24989210 -5.13745272 0.50739895 C 107.03122983 -4.42986566 0.50612046 C 107.04417855 -2.99704208 0.50573113 C 108.25945975 -2.32591998 0.50412868 C 108.26231192 7.75708186 0.53213050 C 107.04561145 8.42913278 0.53998939 C 107.03473653 9.85970833 0.53140985 C 108.25050174 10.57151937 0.51804449 C 108.25485981 12.02526608 0.51063163 C 107.02912031 12.73439705 0.51600770 C 107.04547732 14.14414104 0.50853659 C 108.24798916 14.83911950 0.49217755 C 113.20969032 -6.55455593 0.51850173 C 113.21015088 -5.14760703 0.51375942 C 113.18360994 -10.84357837 0.53747397 C 113.20231033 -9.44425649 0.52972143 C 113.25842306 6.30990738 0.47240741 C 113.22900148 7.68217988 0.48342003 C 113.22795176 -2.25040506 0.50157131 C 113.25732956 -0.87715642 0.49082272 C 113.21176900 10.57739092 0.49570232 C 113.20750072 11.98439880 0.50001415 C 111.97218154 -11.54382806 0.53969338 C 110.76924668 -10.85156923 0.53354143 C 110.74915018 -9.44090580 0.52602375 C 111.97351425 -8.72697085 0.52495081 C 111.97017633 -7.27479099 0.51915536 C 110.75310279 -6.57624286 0.51460619 C 110.75087411 -5.14431766 0.51012793 C 111.97078278 -4.43381632 0.50948309 C 111.94890659 -2.98370989 0.50540328 C 110.74649219 -2.32148538 0.50521549 C 110.74864499 7.75426821 0.50376162 C 111.94920581 8.41514987 0.49296357 C 111.97163254 9.86825460 0.49474646 C 110.74981734 10.57792230 0.49930030 C 110.75780295 12.01006435 0.49653025 C 111.97197645 12.67607395 0.49661200 C 116.93519339 -4.41742491 0.51552437 C 116.94150807 -3.01203644 0.51196528 C 116.91960339 -8.69745711 0.51803810 C 116.92691177 -7.28644369 0.51827270 C 116.94184864 8.44289642 0.49668768 C 116.93454661 9.84784319 0.50343352 C 116.94431958 4.15398658 0.48805458 C 116.94931361 5.56339405 0.48855382 C 116.94854182 -0.13301590 0.50073586 C 116.94404625 1.27624681 0.49461293 C 116.92168757 12.73126555 0.52310078 C 116.89999375 14.13004933 0.53676780 C 115.68677075 -9.37974698 0.52368878 C 114.47115289 -8.70519594 0.52557097 C 114.46316383 -7.27884453 0.52160240 C 115.69046708 -6.57538358 0.51933022 C 115.68772140 -5.12730233 0.51638529 C 114.46992641 -4.42471513 0.51321958 C 114.47159955 -2.99332981 0.50795647 C 115.69930129 -2.29602561 0.50705513 C 115.71503133 -0.85638536 0.49951617 C 114.49196970 -0.14939932 0.48993204 C 114.50555092 1.26867357 0.48076805 C 115.69386850 1.98042546 0.48444881 C 115.69452600 3.45066331 0.48022051 C 114.50602853 4.16325862 0.47120303 C 114.49341924 5.58051921 0.47390195 C 115.71656519 6.28673374 0.48307238 C 115.70148167 7.72711299 0.48894472 C 114.47403867 8.42525793 0.48903457 C 114.47435660 9.85478521 0.49557744 C 115.68953643 10.55926739 0.50279296 C 115.69342677 12.01093047 0.51174338 C 114.46809527 12.72249244 0.51093855 C 114.48596631 14.13369012 0.52368226 C 115.68689444 14.82839830 0.53709557 C 120.64362062 -6.56182563 0.51357214 C 120.64789593 -5.15094763 0.51558949 C 120.61079828 -10.84598749 0.49335862 C 120.63338964 -9.44516251 0.50215586 C 120.65745687 6.29535631 0.50578217 C 120.65538454 7.70662239 0.50741179 C 120.65673560 2.00898476 0.50866912 C 120.65693044 3.41948362 0.50673251 C 120.65446063 -2.27763367 0.51514597 C 120.65674455 -0.86669612 0.51324724 C 120.65075686 10.57821086 0.51516566 C 120.64206095 11.99025548 0.52105526 C 119.39914089 -11.54245522 0.49312658 C 118.19690161 -10.84597564 0.50205929 C 118.18055062 -9.43693128 0.51045589 C 119.40684626 -8.72508740 0.50951088 C 119.40675202 -7.27346750 0.51398577 C 118.18722044 -6.56702559 0.51660620 C 118.18707421 -5.14167912 0.51671409 C 119.41286552 -4.43645812 0.51623975 C 119.41562939 -2.99179949 0.51486403 C 118.19342053 -2.28694509 0.51187937 C 118.19906449 -0.85813713 0.50774984 C 119.41944926 -0.15146157 0.50909231 C 119.41726360 1.29476736 0.50554960 C 118.19573242 1.99957059 0.49859376 C 118.19619740 3.43005114 0.49586197 C 119.41764574 4.13421361 0.50099262 C 119.42082992 5.58103582 0.50066915 C 118.20031820 6.28854594 0.49587320 C 118.19552732 7.71650458 0.49884083 C 119.41744499 8.42020563 0.50514294 C 119.41543510 9.86769534 0.51033182 C 118.18737285 10.57207493 0.51126847 C 118.19316991 11.99678267 0.52007647 C 119.40986758 12.67195986 0.52477210 C 124.36393485 -4.42400610 0.51428648 C 124.36505143 -3.01150916 0.51572686 C 124.35132008 -8.70796964 0.50395565 C 124.35957783 -7.29417584 0.50848174 C 124.36590946 8.43838369 0.51613459 C 124.36370276 9.85068167 0.51815646 C 124.36803225 4.15154465 0.51482403 C 124.36867101 5.56346799 0.51448300 C 124.36758051 -0.13629495 0.51649096 C 124.36765139 1.27561661 0.51607316 C 124.35605136 12.73481299 0.52362731 C 124.33484491 14.13591251 0.52718662 C 123.12066092 -9.38739225 0.50002493 C 121.90284865 -8.71000523 0.50381733 C 121.89713441 -7.28661967 0.50983627 C 123.12622517 -6.58294762 0.51099215 C 123.12659017 -5.13435431 0.51409358 C 121.90391764 -4.42881106 0.51563564 C 121.90520318 -3.00230118 0.51624504 C 123.13033603 -2.29650851 0.51643368 C 123.13033849 -0.85052107 0.51616737 C 121.90830099 -0.14369969 0.51438545 C 121.90779601 1.28509080 0.51289050 C 123.13093963 1.99096781 0.51433458 C 123.13146188 3.43660029 0.51316989 C 121.90824774 4.14292258 0.50987035 C 121.90948065 5.57134105 0.50931022 C 123.13162173 6.27731989 0.51224333 C 123.13240753 7.72390598 0.51321863 C 121.90783348 8.43079988 0.51173190 C 121.90867162 9.85597315 0.51470436 C 123.12910011 10.56302640 0.51808421 C 123.12955255 12.01522137 0.52163730 C 121.90396869 12.72841717 0.52329930 C 121.92117454 14.13722730 0.52662171 C 123.12397425 14.83325152 0.52866486 C 128.07382170 -6.57382346 0.51048264 C 128.07372648 -5.16125356 0.51121796 C 128.04333436 -10.85901711 0.51043227 C 128.06667306 -9.45742157 0.51022979 C 128.07788969 6.29802068 0.51779336 C 128.07896181 7.70925436 0.51857640 C 128.07670927 2.00862336 0.51519389 C 128.07737907 3.41887396 0.51598481 C 128.07610611 -2.28181912 0.51256902 C 128.07587948 -0.87098160 0.51346847 C 128.07850106 10.58453815 0.51961237 C 128.07403478 11.99824452 0.51984239 C 126.83165632 -11.55391053 0.50729649 C 125.62916370 -10.85605176 0.50393817 C 125.61364918 -9.44777557 0.50461640 C 126.84055940 -8.73656286 0.50777139 C 126.83995980 -7.28345953 0.50927926 C 125.61870876 -6.57405845 0.51011380 C 125.61693262 -5.15018171 0.51236760 C 126.84320539 -4.44501140 0.51236319 C 126.84105144 -2.99614639 0.51354942 C 125.61918140 -2.28921566 0.51534453 C 125.61868310 -0.86116947 0.51609047 C 126.84180108 -0.15483987 0.51535993 C 126.84153930 1.29263179 0.51589688 C 125.61948170 1.99914612 0.51632622 C 125.62007586 3.42805016 0.51619704 C 126.84213155 4.13452638 0.51656764 C 126.84389530 5.58232343 0.51693148 C 125.62032188 6.28827935 0.51620055 C 125.62151157 7.71570424 0.51698264 C 126.84349936 8.42148448 0.51844716 C 126.84562873 9.87197134 0.51952221 C 125.61799160 10.57517628 0.52008580 C 125.62537511 11.99958897 0.52194088 C 126.84210927 12.67747097 0.52174429 C 131.77009756 -4.40907808 0.51075226 C 131.77046900 -3.03236577 0.51018606 C 131.77203958 -8.70891356 0.51766030 C 131.77277018 -7.31943431 0.51509575 C 131.77319078 8.46312314 0.52010185 C 131.77324311 9.84063502 0.51999774 C 131.77252994 4.17069659 0.51263506 C 131.77310735 5.54554500 0.51541069 C 131.77113871 -0.11865028 0.50606907 C 131.77152435 1.25595051 0.50683903 C 131.77534495 12.76502095 0.51242397 C 131.77375176 14.14907022 0.50809519 C 130.56219649 -9.40868307 0.51618808 C 129.33860097 -8.72604012 0.51271058 C 129.33018336 -7.30330825 0.51159772 C 130.56142038 -6.59923251 0.51240134 C 130.55448646 -5.13859968 0.51114929 C 129.33232321 -4.43745756 0.51101860 C 129.33061633 -3.00758095 0.51096036 C 130.55390354 -2.30406650 0.50998316 C 130.55297707 -0.84873341 0.50935618 C 129.33107829 -0.14695503 0.51196493 C 129.33111834 1.28426343 0.51285726 C 130.55349968 1.98632264 0.51093329 C 130.55434534 3.44083884 0.51300416 C 129.33212523 4.14324132 0.51554676 C 129.33351360 5.57441835 0.51721475 C 130.55567949 6.27641922 0.51756969 C 130.55807753 7.73240114 0.51911256 C 129.33468421 8.43507134 0.51915746 C 129.33808800 9.86458706 0.51927711 C 130.55843971 10.57079492 0.51891066 C 130.56168028 12.03258117 0.51654672 C 129.33706977 12.73634295 0.51719330 C 129.35668002 14.15349911 0.51393632 C 130.55197831 14.85085367 0.50888578 H 91.83060746 -11.42110674 0.51378707 H 89.68486786 -12.65948349 0.51237167 H 87.52992761 -11.41999965 0.51233696 H 87.52032143 -8.94256478 0.51325591 H 87.52514476 -7.10077275 0.51474329 H 87.52698926 -4.63892562 0.51471742 H 87.52907353 -2.80625925 0.51549696 H 87.53114211 -0.34409149 0.51405821 H 87.53226564 1.48103657 0.51404884 H 87.53085512 3.94348447 0.51131056 H 87.52928755 5.76887873 0.51085260 H 87.52435178 8.23038237 0.51113712 H 87.51737099 10.06103204 0.51346029 H 87.52016859 12.53576348 0.51867244 H 89.65511220 13.78420616 0.51594469 H 95.54170440 14.70013365 0.50222007 H 93.39925943 -10.49398587 0.51540882 H 91.24829774 14.70468396 0.51355488 H 93.39629758 15.93280219 0.51083000 H 99.25972994 -11.41100271 0.51059745 H 97.11468301 -12.64350060 0.51847190 H 94.96661770 -11.41386055 0.52084364 H 97.10996797 13.77614403 0.48754853 H 102.96921193 14.69792672 0.49867876 H 100.82892811 -10.48567453 0.51317292 H 98.67606906 14.69733572 0.45968160 H 100.82471071 15.92781627 0.46365799 H 106.68324219 -11.41015161 0.53015509 H 104.53752829 -12.63772998 0.53529423 H 102.38999932 -11.40492487 0.52539066 H 104.54376244 13.77144436 0.51940446 H 110.39681763 14.70441659 0.47206521 H 108.26026604 -10.48482586 0.52189312 H 106.10288796 14.69553170 0.51512879 H 108.25065193 15.92899362 0.48408397 H 114.12098896 -11.40388861 0.54173767 H 111.97789439 -12.63360414 0.54622140 H 109.82741119 -11.40426451 0.53449558 H 111.98849580 13.77235656 0.49538943 H 117.83619476 14.69215696 0.54753678 H 115.69382663 -10.47624745 0.52619291 H 113.54285302 14.68442144 0.52383068 H 115.69107027 15.91819309 0.54792193 H 121.54746371 -11.40732573 0.48621118 H 119.40078738 -12.63226330 0.48580706 H 117.25427922 -11.39732596 0.50191330 H 119.41620001 13.76828654 0.53143138 H 125.27254650 14.69575555 0.52893828 H 123.12358695 -10.48378604 0.49397658 H 120.97887000 14.68900867 0.52755645 H 123.12642138 15.92299943 0.53157536 H 128.98029381 -11.42040190 0.51317833 H 126.83183612 -12.64373564 0.50767764 H 124.68671601 -11.40733963 0.50113891 H 126.84609525 13.77389494 0.52286435 H 132.71842489 -4.95273413 0.51099402 H 132.71824947 -2.48826235 0.51019307 H 132.71431124 -9.25664777 0.52087885 H 132.72247607 -6.78035447 0.51529818 H 132.72135426 7.92002623 0.52082314 H 132.72149444 10.38415353 0.52063673 H 132.71936488 3.62493755 0.50999614 H 132.72046104 6.09040282 0.51565489 H 132.71811881 -0.66426480 0.50273266 H 132.71856410 1.80134611 0.50409148 H 132.72411417 12.22447382 0.51244724 H 132.71166587 14.70277147 0.50407848 H 130.57885745 -10.50060823 0.51771857 H 128.41079163 14.69936762 0.51515793 H 130.55601773 15.93988560 0.50538423 H 112.33014454 -0.29904222 0.48286489 H 110.71146524 -1.22916973 0.50526331 H 108.28096437 -1.23332979 0.50239179 H 106.67450782 -0.30866016 0.51736268 H 105.46160223 1.78966898 0.53717117 H 105.46083134 3.64113093 0.57540527 H 106.67438269 5.73985039 0.57246178 H 108.28377262 6.66474773 0.53840421 H 110.71214695 6.66204365 0.50401137 H 112.33151880 5.73160041 0.46427238 H 113.54836097 3.63703770 0.46347571 H 113.54806062 1.79536940 0.47099436 486 Figure S9, structure I - C408H78, E(wB97X-D) = -15592.21406430 a.u. C 105.3565556 3.42886044 3.38335306 C 105.3531949 1.99411949 3.41774905 C 108.014833 6.97978307 2.92609296 C 106.8385779 6.19683466 3.04648995 C 112.335646 2.12813947 5.48911681 C 112.3427573 3.51269242 5.44034099 C 111.0658194 -1.57718419 3.19199564 C 112.2435985 -0.78964636 3.25928726 C 106.8333146 -0.78786757 3.23837274 C 108.016765 -1.5650729 3.18479906 C 112.2417284 6.24084155 2.9961495 C 111.0596055 7.0156004 2.88002415 C 108.821429 7.16299218 4.0947909 C 108.1862192 6.99972754 5.33257542 C 107.0706663 6.1617625 5.43241995 C 106.5858197 5.52396438 4.28675324 C 106.0798345 4.15146495 4.38271368 C 106.4935646 3.46143185 5.52403716 C 106.4839965 2.0691892 5.56224031 C 106.0634888 1.3222394 4.45959145 C 106.5537299 -0.05805707 4.44289679 C 107.0090427 -0.64321857 5.62639698 C 108.139188 -1.47085631 5.5915551 C 108.8062708 -1.67180977 4.37851488 C 110.2636877 -1.68053258 4.38706722 C 110.9262478 -1.48786338 5.59725006 C 112.0479377 -0.63302249 5.64321123 C 112.4855056 -0.03793163 4.46690719 C 112.9024991 1.36656313 4.45483486 C 113.6616494 2.02255535 3.45240425 C 113.6626244 3.45690073 3.39757935 C 112.9130684 4.19052294 4.35151943 C 112.5067812 5.59482139 4.25981182 C 112.0936334 6.29012086 5.38766228 C 110.9659397 7.1346896 5.28684893 C 110.2778729 7.21108232 4.078503 H 111.8330617 1.6453089 6.33069078 H 111.8480666 4.06039966 6.24580032 H 108.6212247 7.4206009 6.23947832 H 106.6557087 5.93380562 6.41442286 H 106.898276 3.99212112 6.389558 H 106.8801671 1.58189194 6.45662923 H 106.5677675 -0.37578752 6.58646829 H 108.5585279 -1.84323456 6.52618127 H 110.5074418 -1.85837566 6.53250173 H 112.4642251 -0.34973867 6.60880231 H 112.5282612 6.09220675 6.3659095 H 110.5613481 7.58296955 6.19367693 C 91.05139078 -6.65495123 0.62984129 C 91.0295581 -5.23183974 0.74349094 C 91.0960696 -10.92957694 0.25558875 C 91.09628165 -9.51843838 0.37369895 C 90.95779426 6.22585882 0.86703091 C 90.96419193 7.65102793 0.77798412 C 90.95725006 1.92893303 1.01960536 C 90.95385117 3.35767611 0.99275824 C 90.99141992 -2.36855933 0.93017478 C 90.97613568 -0.94064292 0.98523191 C 90.98467574 10.51541425 0.56652716 C 90.98923318 11.93291265 0.46366242 C 89.91044144 -11.64485196 0.22591089 C 88.68046505 -10.96603779 0.31529255 C 88.65996418 -9.58612584 0.43332627 C 89.86173162 -8.83713278 0.46451682 C 89.83991977 -7.37881041 0.58542368 C 88.6185659 -6.67007953 0.65443889 C 88.59628949 -5.29223673 0.75188187 C 89.79577302 -4.54447084 0.7920163 C 89.77658602 -3.0860842 0.87055003 C 88.55818557 -2.36662165 0.87418911 C 88.54361647 -0.98640493 0.91509279 C 89.74740796 -0.2439836 0.96060078 C 89.73837054 1.21657896 0.96635149 C 88.5265899 1.94371461 0.90128799 C 88.52313787 3.32439843 0.87063845 C 89.73143533 4.05968632 0.90654704 C 89.73352651 5.51914638 0.84335115 C 88.52689893 6.24815171 0.74550618 C 88.53276689 7.62769706 0.66586919 C 89.74464571 8.35493258 0.67765866 C 89.74892298 9.81561646 0.58284822 C 88.54548815 10.53904824 0.5046484 C 88.55593777 11.92819668 0.41130547 C 89.76734026 12.62003741 0.39012356 C 94.73015145 -4.4626794 0.83633313 C 94.70865416 -3.05024522 0.98360468 C 94.80089491 -8.71384673 0.30561199 C 94.78018197 -7.30423546 0.48151564 C 94.67718014 8.36369945 0.87047988 C 94.6913821 9.77349855 0.71530441 C 94.65545868 4.09018584 1.20587664 C 94.65848752 5.50789756 1.12879084 C 94.67497342 -0.1936706 1.194478 C 94.66356633 1.22547148 1.23963393 C 94.72255963 12.63179891 0.40347954 C 94.71471362 14.03316064 0.30621204 C 93.58969022 -9.41297611 0.28205506 C 92.35170019 -8.76401326 0.4025412 C 92.32132097 -7.35336813 0.54604553 C 93.53964574 -6.62699241 0.59560535 C 93.51391401 -5.18350223 0.75165065 C 92.27631553 -4.49306375 0.80797203 C 92.25549486 -3.07910418 0.91934199 C 93.47282095 -2.35717299 1.00622437 C 93.45585792 -0.909854 1.09520163 C 92.22474463 -0.20769504 1.06053897 C 92.21452887 1.21099976 1.08820486 C 93.43481468 1.92834966 1.16694893 C 93.43073052 3.37840532 1.14724222 C 92.20707611 4.08575787 1.04342372 C 92.20983205 5.50355485 0.97692214 C 93.4359163 6.21465558 1.00570447 C 93.44469496 7.66128806 0.89058218 C 92.22495646 8.37244286 0.77838976 C 92.23762508 9.78619529 0.65652213 C 93.46973257 10.48554677 0.61799981 C 93.48720118 11.93287162 0.48005771 C 92.26574701 12.65530568 0.42563218 C 92.298807 14.05655628 0.32858026 C 93.51287686 14.7388141 0.27424745 C 98.47664305 -6.50049669 0.45543845 C 98.45295924 -5.10942291 0.71625809 C 98.54313221 -10.71716898 -0.25191019 C 98.53263424 -9.32597811 -0.06506985 C 98.36882942 6.22063525 1.27929529 C 98.37837114 7.62040515 1.082595 C 98.36375496 1.96217494 1.51514172 C 98.35805983 3.37427853 1.5013829 C 98.40756739 -2.28859092 1.18647528 C 98.39090183 -0.88520097 1.35223089 C 98.41690808 10.43449427 0.54969865 C 98.43463041 11.82374061 0.27114092 C 97.35415374 -11.44699852 -0.24115815 C 96.13535704 -10.79858562 -0.0545987 C 96.08286623 -9.40673003 0.13617987 C 97.29296195 -8.66375782 0.14950658 C 97.26191709 -7.2311311 0.38504269 C 96.02462207 -6.56331858 0.5414489 C 95.99656572 -5.15861335 0.7491456 C 97.21048325 -4.43692328 0.84904095 C 97.1866874 -3.00584097 1.05517072 C 95.9519361 -2.31979099 1.09547241 C 95.93408095 -0.9033182 1.22207342 C 97.15011384 -0.19156696 1.34273368 C 97.13630483 1.25112114 1.41217949 C 95.91061847 1.9502594 1.33501239 C 95.90587057 3.37326394 1.319797 C 97.1277786 4.07929956 1.38338078 C 97.13213294 5.5211257 1.28446793 C 95.91378587 6.22593661 1.14725087 C 95.92498383 7.64041621 0.99549665 C 97.15586599 8.33174823 0.94144187 C 97.17586882 9.76306946 0.71406881 C 95.95623954 10.47811087 0.62822884 C 95.98551733 11.885321 0.42896577 C 97.21708503 12.52404336 0.24422098 C 102.147641 -4.29265698 0.77405467 C 102.1353401 -2.92751455 1.13582993 C 102.2007971 -8.40486327 -0.42840982 C 102.1877478 -7.04802879 -0.02574512 C 102.0980279 8.26129963 0.97719266 C 102.1078072 9.61150877 0.56416822 C 102.0640254 4.09655312 1.83077946 C 102.0727629 5.49178642 1.65565148 C 102.0961375 -0.14175981 1.72461766 C 102.0748788 1.25736938 1.86490361 C 102.1537726 12.35414901 -0.31041594 C 102.1675272 13.71423904 -0.64818959 C 101.0006238 -9.13692839 -0.42280781 C 99.77868781 -8.5502823 -0.08583032 C 99.7434091 -7.16307781 0.22728135 C 100.9509275 -6.42457169 0.28366838 C 100.9293526 -5.02042303 0.63709479 C 99.69373706 -4.37240869 0.82847569 C 99.67287993 -2.97684126 1.10741615 C 100.8843921 -2.26627699 1.26566755 C 100.8689524 -0.84576767 1.5080588 C 99.63574041 -0.16601841 1.49826104 C 99.62006382 1.25520756 1.59688924 C 100.83475 1.95413549 1.73696033 C 100.8280103 3.39347049 1.72212117 C 99.61066393 4.08699002 1.56884826 C 99.61536164 5.50581261 1.44000006 C 100.844566 6.18986582 1.42931094 C 100.8525208 7.60431908 1.1470868 C 99.64110929 8.3117481 0.97713624 C 99.66057859 9.69780254 0.65680557 C 100.8923791 10.33933716 0.42426925 C 100.9188696 11.73713323 0.03320755 C 99.71273276 12.48571313 -0.00909251 C 99.76938643 13.85040688 -0.34990114 C 100.983243 14.45641549 -0.65989308 C 105.8632137 -6.17810987 -0.08122408 C 105.8560594 -4.86950405 0.44660638 C 105.8886289 -10.15190708 -1.69440603 C 105.887223 -8.84753872 -1.18023702 C 105.7236935 6.35388381 2.12700673 C 105.775559 7.56588408 1.39890495 C 105.8102818 -2.24067086 1.63851266 C 105.7407027 -0.99167362 2.30210576 C 105.7981436 10.07648742 -0.0149596 C 105.7872149 11.31193887 -0.69672778 C 104.7025644 -10.88382495 -1.78784739 C 103.5016932 -10.32246077 -1.36679005 C 103.4619159 -9.01253214 -0.85255365 C 104.6631113 -8.26245326 -0.76328915 C 104.6479276 -6.90289497 -0.25460311 C 103.4238567 -6.29630415 0.07603551 C 103.4085285 -4.94345016 0.52315499 C 104.6148261 -4.23469798 0.71833937 C 104.5988128 -2.87710919 1.21715922 C 103.373296 -2.21259808 1.37461867 C 103.3619605 -0.83680476 1.783427 C 104.5389414 -0.18845041 2.24492336 C 104.4378156 1.23268324 2.57946611 C 103.2950544 1.95726371 2.19378065 C 103.2893005 3.40872024 2.17022247 C 104.4310642 4.14967006 2.52248978 C 104.5218149 5.55625391 2.13395401 C 103.3358106 6.18935547 1.67523488 C 103.3365159 7.54629942 1.215324 C 104.558558 8.19007071 0.9871387 C 104.5665076 9.51252094 0.39939601 C 103.36485 10.23611194 0.2333465 C 103.3896171 11.56050653 -0.29275734 C 104.5928779 12.05456175 -0.78852235 C 109.5528034 -4.18099587 0.86373676 C 109.5458391 -3.0342222 1.7026049 C 109.5559445 -7.95167057 -1.23939724 C 109.5592087 -6.7040416 -0.57509415 C 109.506629 8.32387602 1.2884271 C 109.4903371 9.36664851 0.32224364 C 109.4493163 11.6457686 -1.50920397 C 109.418535 12.71888026 -2.41038248 C 108.3406007 -8.62262539 -1.45727117 C 107.1310224 -8.0836388 -1.037638 C 107.1193108 -6.78990047 -0.43935308 C 108.3305566 -6.10148183 -0.19319994 C 108.324243 -4.81114965 0.47453418 C 107.097589 -4.19300424 0.76661561 C 107.0760618 -2.94810279 1.47434089 C 108.2686509 -2.4777394 2.0754619 C 108.2438468 7.81248427 1.7478293 C 107.0394318 8.24512213 1.14328203 C 107.0436215 9.40808227 0.31351695 C 108.260421 9.96418434 -0.10298342 C 108.2437828 11.13769178 -0.96573101 C 107.0292347 11.79558677 -1.28575166 C 107.0262256 12.88351844 -2.18026387 C 108.2105897 13.33136892 -2.75193082 C 113.2548184 -6.05403298 -0.26364226 C 113.2499707 -4.78204467 0.34342325 C 113.2344653 -9.81490427 -2.3153446 C 113.2516131 -8.62283214 -1.5814855 C 113.3138067 6.35344314 2.04779499 C 113.2392952 7.49459173 1.2256221 C 113.2774615 -2.1967207 1.63006917 C 113.3339148 -0.98102553 2.34118923 C 113.1728504 9.92364534 -0.32437501 C 113.1516324 11.11159614 -1.08365043 C 112.0252713 -10.38062955 -2.73218663 C 110.824293 -9.77157518 -2.3943492 C 110.8097946 -8.57171735 -1.65361377 C 112.0289101 -7.961232 -1.2783509 C 112.0188281 -6.67743581 -0.59722946 C 110.8077003 -6.04332509 -0.25894928 C 110.7975782 -4.786997 0.42737437 C 112.0222752 -4.1460186 0.70421295 C 112.0253616 -2.90386817 1.44994865 C 110.8413663 -2.47086717 2.08034174 C 110.8129689 7.80117886 1.69549712 C 111.9800425 8.16948271 0.9992624 C 111.9578867 9.31945989 0.1154484 C 110.7212428 9.904065 -0.22550344 C 110.7142105 11.04132502 -1.09036844 C 111.9091259 11.62059912 -1.49769998 C 116.9610377 -4.20450642 0.74426209 C 116.9629099 -2.87191492 1.20102662 C 116.9326075 -8.20699117 -0.77416037 C 116.943972 -6.8931965 -0.25452144 C 116.9092935 8.16261164 0.69318919 C 116.8897132 9.44463286 0.10876223 C 116.992636 4.10805195 1.93683716 C 116.9669884 5.48050463 1.6464446 C 116.9888617 -0.11547119 1.90030931 C 117.0039762 1.277605 2.06469418 C 116.8276613 12.0263915 -1.16444587 C 116.7729659 13.24723165 -1.84773544 C 115.710487 -8.74900101 -1.21452859 C 114.5120692 -8.04597443 -1.10695209 C 114.5002165 -6.75440327 -0.50679277 C 115.7238215 -6.16999312 -0.11440191 C 115.7201161 -4.82940619 0.4309674 C 114.5088124 -4.14205104 0.65060785 C 114.508738 -2.82653019 1.20320005 C 115.7352314 -2.17544771 1.43618509 C 115.7347065 -0.80231903 1.89605035 C 114.5437367 -0.15587471 2.32344604 C 114.6187536 1.24369738 2.66007336 C 115.7876414 1.97254079 2.33949087 C 115.7848606 3.42812806 2.27699895 C 114.6126202 4.17359482 2.54050654 C 114.5286063 5.53710138 2.08691264 C 115.7086514 6.15301273 1.59138712 C 115.6949123 7.47794268 1.00615234 C 114.459942 8.09117627 0.72393372 C 114.4441244 9.34190577 0.04351402 C 115.6416349 10.02101588 -0.25659492 C 115.6224341 11.30133335 -0.93879152 C 114.3884416 11.82873118 -1.39007355 C 114.3749974 13.05369452 -2.08744051 C 115.5541875 13.75343424 -2.31205282 C 120.6455747 -6.36788604 0.33388239 C 120.6597044 -5.01433929 0.73052052 C 120.5787662 -10.43905962 -0.97065822 C 120.6136938 -9.11380892 -0.51711254 C 120.6670428 6.22507426 1.30120839 C 120.6411813 7.58712874 0.9420913 C 120.7140682 2.00046909 1.81785203 C 120.7078017 3.40569511 1.75004933 C 120.6904038 -2.23432572 1.40071332 C 120.7020586 -0.84644422 1.63611944 C 120.5801416 10.30612127 0.05107495 C 120.5424512 11.63161143 -0.43891401 C 119.3733428 -11.03131682 -1.35839233 C 118.1865294 -10.30916786 -1.29911081 C 118.1778226 -8.97482165 -0.84776685 C 119.4000702 -8.37162004 -0.45186896 C 119.4089195 -6.99612391 0.01025127 C 118.1995913 -6.27776875 0.12273875 C 118.2033569 -4.93054303 0.58140697 C 119.4345476 -4.29982024 0.86253367 C 119.4446542 -2.90907605 1.24437852 C 118.2288352 -2.21142699 1.40618058 C 118.2357832 -0.8223769 1.70544147 C 119.4697805 -0.1418554 1.76659858 C 119.4786368 1.292243 1.87875689 C 118.2567857 1.98759866 1.96594705 C 118.2518749 3.40488936 1.89938218 C 119.4653417 4.10307163 1.74445583 C 119.4449212 5.52106366 1.4982224 C 118.2041919 6.18131951 1.37819149 C 118.1838927 7.53610088 0.95286526 C 119.3900828 8.23167945 0.72614323 C 119.3638797 9.58766277 0.22473174 C 118.1230955 10.17107968 -0.1220716 C 118.1051922 11.47291319 -0.69755186 C 119.3024718 12.18132266 -0.81934176 C 124.3757238 -4.3801226 1.07259406 C 124.3936534 -2.98969742 1.31374725 C 124.3127477 -8.5762264 0.18993126 C 124.3381587 -7.19655829 0.49972318 C 124.3352057 8.37135596 0.80449782 C 124.3039562 9.73871311 0.45150075 C 124.4058747 4.15098375 1.54873074 C 124.3869887 5.54958501 1.36580886 C 124.4165879 -0.13118511 1.62904042 C 124.4209216 1.27785128 1.682652 C 124.2401175 12.50872727 -0.3341515 C 124.1928709 13.84488917 -0.75667548 C 123.0840111 -9.18514474 -0.13276381 C 121.8812672 -8.47903962 -0.1289732 C 121.8890394 -7.10597631 0.2489514 C 123.1179158 -6.46655645 0.54205662 C 123.1357463 -5.05515579 0.87192369 C 121.9212499 -4.3458127 0.97120102 C 121.9361951 -2.9535558 1.26992144 C 123.1665402 -2.27313728 1.40521508 C 123.1790208 -0.83976711 1.59133377 C 121.9599865 -0.13742709 1.68415969 C 121.9657647 1.28457548 1.76016493 C 123.1864829 1.98981786 1.718248 C 123.1796507 3.43314417 1.6496377 C 121.9513691 4.12714628 1.6235304 C 121.932291 5.53526441 1.41471566 C 123.143576 6.2397453 1.26044938 C 123.117797 7.65285442 0.94972614 C 121.8799229 8.30849046 0.75305264 C 121.8510797 9.67054055 0.34652547 C 123.0597961 10.38358344 0.19718633 C 123.0283251 11.77135179 -0.2297141 C 121.7909733 12.39119108 -0.55262277 C 121.7871774 13.73400013 -0.97435326 C 122.9753395 14.45134492 -1.07449545 C 128.0241524 -6.5661913 0.96702536 C 128.0463555 -5.20580096 1.1933655 C 127.9600873 -10.81797272 0.24588208 C 127.9792742 -9.45553366 0.49022784 C 128.0590698 6.36154973 1.34440136 C 128.0332499 7.72169538 1.11453406 C 128.1031512 2.04716198 1.71244025 C 128.0960748 3.42422661 1.65131231 C 128.0849995 -2.28244243 1.54602197 C 128.0973163 -0.909217 1.66207579 C 127.9721028 10.59790022 0.55499166 C 127.939539 11.94985014 0.23147709 C 126.738862 -11.46638269 -0.02259796 C 125.5614757 -10.73848065 -0.04285046 C 125.5595012 -9.34325854 0.20372687 C 126.7849839 -8.69282054 0.47553455 C 126.8063926 -7.25392906 0.73693268 C 125.6002151 -6.52507608 0.75897173 C 125.6211333 -5.11838685 1.0156762 C 126.8489934 -4.4478203 1.21338105 C 126.8676263 -3.00185644 1.41140297 C 125.6544045 -2.28496892 1.44657056 C 125.6675448 -0.85910491 1.5840067 C 126.891324 -0.15923379 1.65878595 C 126.8949052 1.30016612 1.69360615 C 125.6733821 2.00561861 1.67001094 C 125.6659688 3.43713249 1.60453549 C 126.8799215 4.15361103 1.56543401 C 126.8617328 5.6045872 1.40140738 C 125.6305606 6.28378792 1.26079739 C 125.6039931 7.69116498 1.00316981 C 126.8107629 8.4131501 0.91834659 C 126.784051 9.843398 0.61023333 C 125.5444772 10.48448584 0.34626861 C 125.5194215 11.86167431 -0.0111909 C 126.7237927 12.5767351 -0.05643726 H 92.04870353 -11.45886068 0.18733737 H 89.92301229 -12.73000386 0.13407654 H 87.74971968 -11.53119454 0.29129724 H 87.70356768 -9.06391939 0.50367727 H 87.67705593 -7.22455914 0.62662635 H 87.63794609 -4.77000679 0.79775039 H 87.61412686 -2.91594494 0.83808186 H 87.5883997 -0.4561946 0.90936711 H 87.57884557 1.40070114 0.86942581 H 87.57259668 3.86012905 0.81354008 H 87.5755387 5.71085816 0.73063117 H 87.58501106 8.16644637 0.58929618 H 87.5910793 10.0086578 0.51708613 H 87.61615775 12.47710206 0.35337915 H 89.75874085 13.70925975 0.31355403 H 95.65805903 14.57987104 0.25753603 H 93.6059467 -10.50196082 0.1607149 H 91.36455677 14.62103729 0.29540868 H 93.52217565 15.82653439 0.20478628 H 99.4896162 -11.23878436 -0.40494163 H 97.37956081 -12.5274767 -0.381875 H 95.21131191 -11.38029582 -0.05774686 H 97.23391762 13.60439041 0.0637374 H 103.1084507 14.20533963 -0.90034114 H 101.0281124 -10.19673278 -0.69670638 H 98.85159176 14.44050471 -0.37517131 H 101.0124313 15.51543263 -0.91710885 H 106.8241792 -10.60827272 -2.02408602 H 104.7210788 -11.89630119 -2.19054881 H 102.5799923 -10.9026035 -1.44113963 H 104.619912 13.04269616 -1.25707105 H 110.3463795 13.08599567 -2.8545042 H 108.3545421 -9.59960671 -1.95356998 H 106.0842345 13.37095229 -2.43662707 H 108.200816 14.15794238 -3.46158503 H 114.1711553 -10.31388866 -2.57056959 H 112.0292695 -11.30130193 -3.31474463 H 109.8812257 -10.2255322 -2.7058541 H 111.8917444 12.50764276 -2.14183476 H 117.6880019 13.81383935 -2.0284261 H 115.7065354 -9.75377943 -1.65013642 H 113.4284009 13.45929923 -2.44967615 H 115.5331833 14.70128107 -2.84979659 H 121.5006778 -11.02095756 -1.0278613 H 119.3672716 -12.06321464 -1.70947418 H 117.2519059 -10.78317701 -1.60454209 H 119.2823831 13.19587214 -1.23121265 H 125.1153936 14.42279302 -0.84248439 H 123.0799472 -10.24794207 -0.39856093 H 120.8425364 14.22014871 -1.22451658 H 122.9588794 15.49066698 -1.4026212 H 128.8838599 -11.39488175 0.2607826 H 126.728402 -12.53889847 -0.21156564 H 124.6158315 -11.24385385 -0.24901023 H 126.7203016 13.63644377 -0.31909547 H 128.9274442 -8.95609589 0.69990295 H 128.9614209 -7.128406 0.95900209 H 128.9999635 -4.69982733 1.35921314 H 129.027787 -2.83482131 1.54707217 H 129.048992 -0.38066086 1.75218993 H 129.0539331 1.5121612 1.76647627 H 129.0414989 3.97147309 1.65833193 H 129.0162673 5.85325126 1.47970939 H 128.9716222 8.28024855 1.0724849 H 128.9288451 10.11721179 0.76802829 H 128.8648279 12.52501003 0.19769187 482 Figure S9, structure II - C408H74, E(wB97X-D) = -15589.73230540 a.u. C 110.211157 6.78375395 6.67919011 C 108.8007085 6.75993459 6.67706781 C 113.2060257 4.09495716 6.74784968 C 112.5570948 5.34740167 6.72119097 C 108.7768294 -1.63629294 9.15364304 C 110.1779324 -1.62544014 9.16226173 C 105.7737357 1.2879384 6.74082212 C 106.4379679 0.04332548 6.74096102 C 106.4602729 5.29744171 6.70509713 C 105.7873566 4.05751518 6.72318177 C 112.5283702 0.07325825 6.77365649 C 113.1865255 1.32122475 6.77602696 C 113.4634458 3.45268025 7.99564151 C 113.3920384 4.23972592 9.1534273 C 112.7421536 5.48267665 9.12965197 C 112.1548649 5.9547592 7.94727967 C 110.9082022 6.72679766 7.92265324 C 110.1951801 7.06424972 9.08291518 C 108.7938509 7.04551485 9.07938483 C 108.0964846 6.68759015 7.91593721 C 106.8585047 5.90191233 7.9337887 C 106.2619692 5.43043883 9.11184078 C 105.5961466 4.19588533 9.12866095 C 105.5131858 3.41573276 7.96717205 C 105.5026878 1.94819631 7.97619546 C 105.5707198 1.1810477 9.14741929 C 106.2282197 -0.0579695 9.14921379 C 106.8306837 -0.54390116 7.98001197 C 108.0766611 -1.31667959 7.98027272 C 108.7849013 -1.40020623 6.74480847 C 110.19559 -1.39341687 6.75328184 C 110.8876917 -1.29803705 7.99704917 C 112.1250805 -0.51086667 8.01042953 C 112.7082274 -0.01442609 9.18482022 C 113.3659636 1.22468218 9.18489893 C 113.4512005 1.98542273 8.01075809 H 108.2371073 -1.78751659 10.08758858 H 110.7085006 -1.76656508 10.10307258 H 113.7566027 3.84817093 10.10255895 H 112.6103535 6.03229784 10.06097388 H 110.7254258 7.2366453 10.01860646 H 108.2540669 7.20561334 10.01176869 H 106.3957381 5.97505677 10.04593322 H 105.2250872 3.80479555 10.07545469 H 105.1968029 1.58548413 10.08746113 H 106.3536867 -0.59308534 10.08988644 H 112.570116 -0.54301817 10.12748955 H 113.7280332 1.63408396 10.1275692 C 105.1674587 3.36123676 3.08278318 C 105.1695724 1.94528617 3.09036918 C 107.9489978 6.78974878 3.00614411 C 106.7384853 6.07366487 3.03086948 C 113.36928 1.977212 5.50447969 C 113.3790752 3.41128657 5.48990766 C 111.0794535 -1.51497789 3.08694679 C 112.2945336 -0.78447029 3.11282295 C 106.7404006 -0.77651195 3.07567936 C 107.9502111 -1.49742097 3.06637047 C 112.3079097 6.12096787 3.04015749 C 111.0847657 6.83996789 3.00684179 C 108.7946246 6.76626434 4.18292981 C 108.1472439 6.53853661 5.40931726 C 106.9277957 5.78417137 5.4283367 C 106.3997196 5.31372138 4.21731687 C 105.6967849 4.06101114 4.23873951 C 105.6017337 3.38356383 5.46111303 C 105.5979614 1.94663533 5.46944194 C 105.6953456 1.2550462 4.25455523 C 106.3932232 -0.00162987 4.25157252 C 106.9101337 -0.46031804 5.4722661 C 108.1321829 -1.21160165 5.47039924 C 108.7862153 -1.45213906 4.25031608 C 110.2249903 -1.45484322 4.26030791 C 110.8627918 -1.2082484 5.48585022 C 112.0807323 -0.44511148 5.5016248 C 112.6086011 0.0112804 4.28766886 C 113.2887908 1.27759776 4.29087815 C 113.8152359 1.96559622 3.12996482 C 113.8186667 3.3710104 3.11401091 C 113.3031199 4.08711432 4.26228827 C 112.6314533 5.35737848 4.23424376 C 112.1071217 5.83969159 5.43960259 C 110.8788233 6.58731634 5.41328891 C 110.2334608 6.79453089 4.18526915 C 94.69512212 -4.51082565 0.47922206 C 94.68865205 -3.08464126 0.50857254 C 94.72868237 -8.79879406 0.32359551 C 94.72089156 -7.37885213 0.37806187 C 94.67764207 8.35621494 0.39148295 C 94.6789384 9.78206839 0.34803637 C 94.67499408 4.06714632 0.48748801 C 94.67450463 5.4932938 0.4627197 C 94.67857956 -0.22040893 0.53048904 C 94.67691769 1.2058444 0.52219901 C 94.6915041 12.65489122 0.24372927 C 94.6772145 14.07021 0.20273093 C 93.50947276 -9.4941717 0.3026583 C 92.29548542 -8.80733869 0.3285569 C 92.28084902 -7.41574606 0.3734273 C 93.48227929 -6.6850856 0.39758127 C 93.47592012 -5.22228922 0.43655994 C 92.2611798 -4.50154627 0.42555323 C 92.25340719 -3.11987963 0.44459696 C 93.4603937 -2.38670515 0.48006117 C 93.45652813 -0.92742223 0.48091882 C 92.24374263 -0.20361848 0.42542689 C 92.24161316 1.1768776 0.41355176 C 93.45180598 1.90591351 0.45859061 C 93.45106759 3.36414015 0.43884205 C 92.23992803 4.0899217 0.37016372 C 92.23998269 5.47015793 0.34844633 C 93.45148762 6.19701548 0.3925852 C 93.45173058 7.65586708 0.3637922 C 92.24300371 8.38629921 0.30656427 C 92.24672266 9.76740407 0.2736971 C 93.45935549 10.49260721 0.29132116 C 93.46422953 11.95550343 0.25041202 C 92.25425601 12.69057012 0.21820159 C 92.26034854 14.07527367 0.17960177 C 93.48340876 14.77199032 0.1712111 C 98.42434008 -6.61026391 0.42993933 C 98.41291173 -5.1966221 0.53025014 C 98.46116372 -10.88294238 0.16568534 C 98.46058458 -9.47927305 0.22363495 C 98.38589772 6.20409631 0.66652956 C 98.38368666 7.62050589 0.60643268 C 98.38570047 1.93254541 0.74696693 C 98.38443475 3.34916827 0.7330888 C 98.3928345 -2.33885387 0.69225588 C 98.39180135 -0.92229565 0.7313169 C 98.39855834 10.47631328 0.4168015 C 98.40106702 11.89178772 0.31048021 C 97.26373355 -11.59610506 0.16639164 C 96.04669718 -10.91883608 0.21980988 C 96.00717957 -9.51582106 0.28133655 C 97.22431822 -8.78452678 0.29467339 C 97.20567613 -7.3336126 0.38098023 C 95.97176232 -6.6407174 0.41550671 C 95.95903534 -5.22363932 0.4824198 C 97.17720742 -4.50297553 0.54336202 C 97.17028177 -3.05437156 0.60424562 C 95.94067294 -2.35471581 0.56767017 C 95.93751374 -0.93612729 0.58729419 C 97.16007777 -0.22333805 0.66011855 C 97.15853287 1.2250516 0.66140776 C 95.93222629 1.92885468 0.58145579 C 95.93127106 3.34725241 0.56537805 C 97.15662808 4.05397274 0.63146493 C 97.15610826 5.50243656 0.60137014 C 95.93215786 6.21213622 0.51026841 C 95.93209734 7.62988501 0.46736226 C 97.16070382 8.33178937 0.50107763 C 97.16479864 9.78140241 0.42565065 C 95.94101103 10.4963299 0.35483246 C 95.95371446 11.91312035 0.28517732 C 97.18482715 12.58053294 0.25575412 C 102.1133395 -4.42378336 0.69728492 C 102.1079356 -3.02394192 0.89335789 C 102.1565101 -8.65658032 0.04013051 C 102.145272 -7.25722337 0.25714605 C 102.0918082 8.31640567 0.84528179 C 102.0928522 9.71762576 0.65305173 C 102.0732107 4.07142819 1.23136641 C 102.0784466 5.48103174 1.17170416 C 102.0872062 -0.19071541 1.20209777 C 102.0770638 1.21892304 1.24664312 C 102.1219945 12.57734818 0.26312365 C 102.1260876 13.9731041 0.11487605 C 100.9457792 -9.36542307 0.04608786 C 99.71654335 -8.72307791 0.21142373 C 99.68978804 -7.30935408 0.35362021 C 100.9058357 -6.5836596 0.39850486 C 100.8922809 -5.14548766 0.57356602 C 99.65955942 -4.46287222 0.61511961 C 99.65209581 -3.04536768 0.73053941 C 100.8671936 -2.33475569 0.87149338 C 100.8661952 -0.89392733 0.97257078 C 99.64207432 -0.20143599 0.85306937 C 99.63974383 1.22120649 0.86824135 C 100.8559545 1.92143694 1.02830389 C 100.8541502 3.36586406 1.01826265 C 99.63739651 4.06350834 0.84437709 C 99.63666269 5.48558614 0.80720562 C 100.8586786 6.18137127 0.92636037 C 100.8562768 7.62240801 0.81081804 C 99.64170835 8.33134144 0.64856889 C 99.64762945 9.74712512 0.52348219 C 100.8761126 10.43833131 0.50550296 C 100.8889336 11.88202719 0.33986392 C 99.67473376 12.60991121 0.25342269 C 99.71285929 14.00796221 0.10573823 C 100.9281325 14.68380677 0.03878508 C 105.8310085 -6.44405631 0.30237141 C 105.8251825 -5.07994168 0.66563029 C 105.8744069 -10.608923 -0.72895643 C 105.8621781 -9.23879312 -0.42915083 C 105.6603265 6.34374175 2.0888797 C 105.7489025 7.64128451 1.5238067 C 105.7672551 -2.34683342 1.56281608 C 105.6717935 -1.04830596 2.12529088 C 105.8016593 10.37999124 0.64777678 C 105.8047057 11.75261809 0.31779328 C 104.6861757 -11.3411296 -0.7616579 C 103.4733669 -10.71111853 -0.50134418 C 103.4272135 -9.33649306 -0.20287352 C 104.6318314 -8.58976705 -0.15741532 C 104.6155551 -7.17330318 0.16201355 C 103.3871851 -6.51393204 0.34041763 C 103.3745843 -5.11641206 0.61152935 C 104.5829881 -4.40638707 0.79397849 C 104.5668757 -3.00179197 1.13783875 C 103.3452005 -2.30891146 1.13873379 C 103.3324901 -0.90284498 1.41432054 C 104.4846808 -0.248773 1.92091572 C 104.3678548 1.19142306 2.16436506 C 103.2790429 1.92459738 1.6377621 C 103.2758287 3.36915609 1.63103316 C 104.3625171 4.10706872 2.15209092 C 104.474089 5.54562191 1.89480033 C 103.3210795 6.19711021 1.3833715 C 103.3295098 7.60155277 1.10189007 C 104.5486343 8.29643025 1.10381687 C 104.5617505 9.70577377 0.76846853 C 103.3525689 10.41718466 0.59295227 C 103.3719372 11.81981197 0.34996186 C 104.5960737 12.45676549 0.19743375 C 109.5208162 -4.35601388 1.07425555 C 109.5160288 -3.11318707 1.76821131 C 109.5187303 -8.35250997 -0.59147406 C 109.5230845 -7.03937586 -0.06708715 C 109.4965834 8.39617746 1.68349189 C 109.4878411 9.63719147 0.9934583 C 109.4812957 12.37094964 -0.04889471 C 109.4918228 13.7261821 -0.40486301 C 108.3076263 -9.04761114 -0.72659714 C 107.1015093 -8.46078967 -0.37084627 C 107.0893309 -7.10314856 0.06192406 C 108.2986751 -6.39119164 0.23992434 C 108.2938112 -5.02967463 0.75136899 C 107.0649137 -4.37962213 0.94568395 C 107.0384029 -3.0617231 1.50625277 C 108.2277537 -2.52170728 2.06458693 C 108.2158897 7.80814886 1.99664204 C 107.020389 8.35360367 1.45671916 C 107.0416475 9.67348831 0.90894799 C 108.2642004 10.32728269 0.70932014 C 108.2673132 11.70822484 0.24555294 C 107.0664512 12.44018206 0.10042013 C 107.0945375 13.8013255 -0.26581055 C 108.299511 14.44591349 -0.50689831 C 113.2114304 -6.37038828 0.15212319 C 113.2114299 -5.03179932 0.59382852 C 113.1816058 -10.34147415 -1.45577202 C 113.1984809 -9.08204203 -0.84503946 C 113.3470548 6.3562592 2.07466092 C 113.2368835 7.59317853 1.40045919 C 113.2637197 -2.32182848 1.56793129 C 113.3552018 -1.05041163 2.17619286 C 113.1457262 10.23264025 0.24789907 C 113.1203579 11.53428116 -0.2960901 C 111.9725302 -10.93474534 -1.83208824 C 110.774475 -10.28505338 -1.56766791 C 110.7649006 -9.01983769 -0.9444859 C 111.9821695 -8.37967323 -0.62457531 C 111.9743208 -7.02658266 -0.09227454 C 110.7695307 -6.34820528 0.1753094 C 110.7621395 -5.01943589 0.7104422 C 111.9901252 -4.35419081 0.89755388 C 112.0040905 -3.03185923 1.4916094 C 110.824441 -2.51727775 2.07867633 C 110.8146911 7.80538063 1.97240639 C 111.9756405 8.29448131 1.32886412 C 111.9457709 9.59224815 0.67818631 C 110.7185579 10.27623603 0.56677905 C 110.7155907 11.59687078 0.02726365 C 111.8876795 12.18731386 -0.42025413 C 116.9305497 -4.38655499 0.72697334 C 116.9359104 -3.00137255 0.97795766 C 116.873747 -8.58596006 -0.09481853 C 116.8972501 -7.20210972 0.18658798 C 116.8835561 8.25896204 0.67162669 C 116.8616793 9.61515204 0.29298262 C 116.9588642 4.06922958 1.34602364 C 116.9380708 5.46538239 1.21782621 C 116.9580641 -0.17792586 1.33796144 C 116.96832 1.2229671 1.40214921 C 116.7922861 12.3507415 -0.60360655 C 116.7322545 13.63468495 -1.15743824 C 115.6459788 -9.18732274 -0.42562144 C 114.4566457 -8.46298905 -0.42926607 C 114.4510481 -7.09985847 -0.01773165 C 115.6803074 -6.46525449 0.2524857 C 115.6834086 -5.05873378 0.58806816 C 114.4751024 -4.35612503 0.76912072 C 114.482791 -2.98091061 1.14713551 C 115.712261 -2.29700979 1.20972501 C 115.7198792 -0.88296405 1.5133308 C 114.5572995 -0.23092909 1.9934144 C 114.6528583 1.19015285 2.22973255 C 115.7712155 1.92284233 1.76067153 C 115.7688659 3.37676781 1.73679104 C 114.650957 4.12215989 2.18823102 C 114.549207 5.53240107 1.9021625 C 115.6979234 6.16875249 1.37184512 C 115.67536 7.56177936 0.97986632 C 114.439298 8.23125717 0.89770646 C 114.4175384 9.56893233 0.4087316 C 115.6092321 10.26233888 0.11547923 C 115.5877201 11.62632561 -0.37884389 C 114.3463021 12.24069032 -0.65567098 C 114.3198858 13.52946337 -1.22749748 C 115.5009225 14.21472899 -1.48173177 C 120.6142608 -6.56654697 0.42870353 C 120.6307729 -5.16467314 0.58561728 C 120.5155904 -10.82263817 -0.02148138 C 120.5653608 -9.4295498 0.12066281 C 120.6287117 6.2076865 0.75075786 C 120.6108854 7.60750156 0.59954778 C 120.6628416 1.95017554 0.94843984 C 120.6576034 3.35628849 0.91967424 C 120.6569269 -2.31113654 0.8328446 C 120.6603551 -0.90544141 0.90769038 C 120.5535612 10.44076324 0.18475869 C 120.5137384 11.83273004 -0.05523574 C 119.293382 -11.48363072 -0.1754246 C 118.1055866 -10.76140141 -0.20242012 C 118.1147581 -9.36001669 -0.06104947 C 119.3505694 -8.68842425 0.1229419 C 119.3703 -7.24996128 0.31414633 C 118.1619292 -6.52674683 0.38034092 C 118.1715012 -5.12047921 0.5997925 C 119.4058918 -4.44308042 0.68492081 C 119.4133057 -3.00946713 0.84643697 C 118.1993949 -2.30548225 0.99246078 C 118.1994866 -0.88822983 1.11749816 C 119.4264657 -0.19662615 1.03346738 C 119.4278567 1.24178451 1.06165918 C 118.2082301 1.93600323 1.19962552 C 118.2036966 3.3578459 1.17027329 C 119.4164114 4.05677614 1.00255699 C 119.4041917 5.49259871 0.90725333 C 118.1704417 6.17572308 0.95241778 C 118.1561048 7.58033551 0.73727939 C 119.3609873 8.28858195 0.55250909 C 119.3375946 9.70858405 0.28423806 C 118.0941459 10.35177201 0.09815439 C 118.0753246 11.72714375 -0.2674459 C 119.2705281 12.44503272 -0.3042744 C 124.3483116 -4.46612419 0.5524615 C 124.3586003 -3.0569685 0.62390038 C 124.2986046 -8.74823719 0.29275318 C 124.3202067 -7.33729667 0.38272598 C 124.3047498 8.38721031 0.42499688 C 124.2792211 9.79353751 0.29960006 C 124.3571078 4.10614368 0.6771818 C 124.344729 5.5149337 0.61664028 C 124.369631 -0.18050152 0.71251375 C 124.3700327 1.22907909 0.72424956 C 124.2161022 12.66457367 0.04599287 C 124.163522 14.06084154 -0.06939475 C 123.0583931 -9.41229288 0.22590847 C 121.847162 -8.72334775 0.24654931 C 121.8590808 -7.30405412 0.37106597 C 123.0940813 -6.61630808 0.43529987 C 123.1082041 -5.17019748 0.54267494 C 121.893463 -4.45876355 0.62600061 C 121.9026019 -3.03674397 0.72542996 C 123.1298371 -2.33892441 0.708586 C 123.1343623 -0.89400269 0.76144329 C 121.9145851 -0.19031319 0.84798746 C 121.9149756 1.23498633 0.86328824 C 123.1346132 1.94032989 0.7877023 C 123.1293777 3.38507001 0.76150646 C 121.902463 4.08078572 0.80726085 C 121.8906714 5.50346049 0.73326146 C 123.1030324 6.21669714 0.62723291 C 123.0857484 7.65922518 0.51366715 C 121.8497123 8.34360747 0.47469228 C 121.8256345 9.75579963 0.30585102 C 123.0337707 10.47972474 0.22575759 C 123.0026502 11.92336312 0.06943235 C 121.7606892 12.60014681 -0.05670537 C 121.749185 14.00312969 -0.17079561 C 122.9385127 14.72467022 -0.17190525 C 128.0195949 -6.61679142 0.34957683 C 128.0324513 -5.24019924 0.40941131 C 127.9855807 -10.92204257 0.18345259 C 127.9963598 -9.53934921 0.24393431 C 128.0244394 6.30311865 0.48403277 C 128.0063429 7.67933222 0.41453154 C 128.0559266 1.99480802 0.58275543 C 128.0500253 3.37090188 0.56655863 C 128.0514412 -2.31358112 0.51625587 C 128.0565771 -0.93790433 0.55265474 C 127.9620134 10.59808573 0.26243165 C 127.9348735 11.98451942 0.16755109 C 126.7590441 -11.61458681 0.16098772 C 125.5681871 -10.90997236 0.19810004 C 125.5573412 -9.49414722 0.25802501 C 126.7879435 -8.79963199 0.28287921 C 126.7997196 -7.33919974 0.34819436 C 125.5856502 -6.62587462 0.40791175 C 125.5974663 -5.19771163 0.47942279 C 126.8248583 -4.50030525 0.47644161 C 126.833563 -3.04408667 0.53450828 C 125.6164755 -2.33674715 0.60351371 C 125.6217301 -0.90542689 0.64361805 C 126.8435736 -0.20138048 0.61038131 C 126.8436576 1.25531698 0.62359518 C 125.6213288 1.956929 0.66662196 C 125.6156409 3.38889474 0.64666514 C 126.8312879 4.10040745 0.58875731 C 126.8195341 5.55727335 0.54042981 C 125.5900761 6.25113874 0.53810219 C 125.5723843 7.67948776 0.45576869 C 126.7832209 8.39693779 0.39287008 C 126.7647922 9.85611728 0.30016221 C 125.5225769 10.54031072 0.24255404 C 125.5014952 11.95926511 0.13386055 C 126.7134629 12.66141067 0.10195412 H 95.62414737 14.61399287 0.19767423 H 93.50590153 -10.58539474 0.26443214 H 91.32360966 14.63033872 0.15593126 H 93.48440153 15.86063254 0.1407614 H 99.40762463 -11.42498817 0.12121983 H 97.27878533 -12.68497853 0.12336805 H 95.1151708 -11.48871032 0.21313123 H 97.19492167 13.67448661 0.18717044 H 103.0731893 14.51317572 0.06031126 H 100.9677593 -10.45248693 -0.08861862 H 98.77977435 14.57140757 0.04116237 H 100.9445028 15.76763033 -0.07348214 H 106.8196832 -11.11451473 -0.93609929 H 104.7108881 -12.40598495 -0.99204057 H 102.548068 -11.28956739 -0.5328853 H 104.6253863 13.53099532 -0.02052414 H 110.4383084 14.23257739 -0.60689846 H 108.3212621 -10.07564786 -1.10619299 H 106.1572734 14.35401994 -0.36245162 H 108.3184854 15.50046593 -0.77888229 H 114.1176937 -10.86864736 -1.64827078 H 111.9749478 -11.90635185 -2.32515355 H 109.8303771 -10.75703739 -1.84699632 H 111.8603641 13.19298341 -0.85751589 H 117.6509462 14.19182064 -1.34788991 H 115.63182 -10.24899086 -0.69188588 H 113.3620139 13.99337683 -1.4712519 H 115.4726628 15.20745183 -1.93047856 H 121.4388721 -11.40517445 -0.01450312 H 119.2749594 -12.56868653 -0.27725702 H 117.1573688 -11.28660725 -0.32958721 H 119.2467092 13.51397975 -0.53872234 H 125.0876326 14.64246593 -0.0795079 H 123.0514927 -10.5053792 0.14814193 H 120.7980437 14.53191352 -0.25379492 H 122.9172771 15.81128211 -0.25422711 H 128.9199696 -11.48088048 0.15351447 H 126.7558266 -12.70266937 0.11461595 H 124.6192392 -11.44983802 0.18167353 H 126.7116976 13.75041209 0.0234175 H 128.9487996 -9.00537548 0.26249809 H 128.9631154 -7.16620407 0.29956831 H 128.9851443 -4.70534808 0.40448614 H 128.9966542 -2.85997422 0.46970669 H 129.0055522 -0.39668689 0.53429999 H 129.0054445 1.45452668 0.56120321 H 128.9949031 3.91864074 0.53203851 H 128.9795109 5.77264448 0.49457231 H 128.9482589 8.23199352 0.37144488 H 128.9215084 10.07924083 0.30837166 H 128.8671616 12.54868364 0.14226989 H 91.35728911 -9.36182482 0.311974 H 91.32442972 -6.88931198 0.38947377 H 91.31378734 -5.04566914 0.39809007 H 91.30058917 -2.58524179 0.4308735 H 91.29579716 -0.74605703 0.38913673 H 91.29210021 1.71597411 0.36804228 H 91.29142404 3.54860478 0.33317272 H 91.29179593 6.01082661 0.2955299 H 91.29214161 7.84832391 0.2884613 H 91.29850988 10.30910491 0.23175068 H 91.30339092 12.15393774 0.22499379 478 Figure S9, structure III - C408H70, E(wB97X-D) = -15587.25189100 a.u. C 113.4354367 2.00387167 10.41061026 C 113.44065 3.45404157 10.39983306 C 110.8354975 -1.18091981 10.41729679 C 112.078617 -0.434013 10.42020688 C 105.3063261 3.41196011 12.80150026 C 105.3019504 2.05313684 12.81104543 C 108.0583637 6.62429735 10.34639625 C 106.8149555 5.87791617 10.34674433 C 112.086427 5.89196416 10.37513252 C 110.8417236 6.63608903 10.3615451 C 106.8078179 -0.4458642 10.38995394 C 108.0522169 -1.19053356 10.40028789 C 110.1490448 -1.37333947 11.64380121 C 110.9320986 -1.25725267 12.86176606 C 112.0973232 -0.55879772 12.86444056 C 112.5702455 0.08003925 11.64809557 C 113.2639557 1.3228103 11.64329004 C 113.5627616 2.06741002 12.85357038 C 113.5677385 3.42617828 12.84428186 C 113.2695024 4.15316147 11.62281598 C 112.5804057 5.39835436 11.61005093 C 112.1043496 6.05219247 12.81680039 C 110.9372786 6.74740812 12.80561166 C 110.1532368 6.83858122 11.58567835 C 108.7306227 6.83518405 11.57786473 C 107.9341347 6.73746306 12.78860523 C 106.7685928 6.03961709 12.78867601 C 106.3093603 5.38262632 11.57684104 C 105.6159701 4.13960926 11.5836296 C 105.4563606 3.44114979 10.35925035 C 105.451626 1.99095212 10.36851983 C 105.6114346 1.30910693 11.60259398 C 106.2998775 0.06354521 11.61288684 C 106.7611051 -0.57599225 12.83297933 C 107.9276902 -1.27180111 12.84413666 C 108.7265055 -1.37730103 11.63492422 H 105.1161026 3.98892033 13.70583342 H 105.1055781 1.48924725 13.72150587 H 110.5358688 -1.71234569 13.76849074 H 112.683607 -0.42756226 13.772312 H 113.7445483 1.50300775 13.76744118 H 113.7560789 4.00248982 13.7486152 H 112.6904936 5.93373854 13.72722503 H 110.5407397 7.2160255 13.70456625 H 108.3208865 7.20527968 13.69308703 H 106.1722747 5.92212599 13.69184755 H 106.1633173 -0.44729808 13.73432568 H 108.3126731 -1.73108748 13.75282656 C 110.1939118 6.79834281 6.61949026 C 108.7513518 6.78641952 6.61198457 C 113.2765432 4.10139251 6.66319682 C 112.5870948 5.36791138 6.6477408 C 108.7484232 -1.37102811 9.1677187 C 110.1556595 -1.36975684 9.17681302 C 105.6487567 1.29235286 6.64275544 C 106.3519546 0.0334613 6.65034037 C 106.3609133 5.34383786 6.61574399 C 105.6524398 4.0879485 6.62477145 C 112.576377 0.03966869 6.6868845 C 113.2708963 1.30337056 6.68377048 C 113.4412142 3.4130539 7.90722203 C 113.2529551 4.12950836 9.15699471 C 112.5741 5.36228026 9.14357345 C 112.0751198 5.88279137 7.88122694 C 110.8723217 6.6053243 7.86642254 C 110.159629 6.79953299 9.11859993 C 108.7524998 6.79455516 9.11090206 C 108.0584953 6.58784522 7.85051683 C 106.8560611 5.86408461 7.85302205 C 106.3431689 5.3447523 9.11054165 C 105.6559057 4.11657248 9.11823834 C 105.4765434 3.39992708 7.86758488 C 105.4716977 1.99677801 7.87624548 C 105.6516474 1.29822896 9.13702735 C 106.3338185 0.06720199 9.14609592 C 106.8495047 -0.46662469 7.89572742 C 108.0521439 -1.18994801 7.9044025 C 108.7464186 -1.39959836 6.66912906 C 110.1890592 -1.40402746 6.67848415 C 110.8661928 -1.18556585 7.92235705 C 112.0679223 -0.46101876 7.92702682 C 112.5640226 0.08076145 9.18151613 C 113.2480134 1.31086583 9.17753064 C 113.4357998 2.0097332 7.91784679 C 105.1431556 3.37432232 2.98066825 C 105.1456188 1.96226435 2.98739287 C 107.9315533 6.77432063 2.93410042 C 106.7364302 6.06884034 2.94597924 C 113.3935157 1.98295172 5.45634684 C 113.3990462 3.40485962 5.44547299 C 111.0564034 -1.48826068 3.01216982 C 112.2676903 -0.76782647 3.02914468 C 106.7369306 -0.73974241 2.98838755 C 107.9326811 -1.44687865 2.98752794 C 112.2769163 6.11953066 2.97633894 C 111.059219 6.83413879 2.94848151 C 108.8057961 6.69888679 4.11382778 C 108.107761 6.529178 5.3841356 C 106.8895798 5.79524649 5.38960498 C 106.4036739 5.25930159 4.12640694 C 105.720619 4.07387356 4.13479445 C 105.5289145 3.39199847 5.40684511 C 105.5252322 1.9702765 5.41490182 C 105.7200547 1.27308396 4.15105121 C 106.4000999 0.08516718 4.15740135 C 106.8835399 -0.43254319 5.43039567 C 108.100755 -1.16805372 5.43714819 C 108.8015721 -1.35052809 4.17072612 C 110.170625 -1.36423557 4.17891069 C 110.8527375 -1.17777925 5.45528153 C 112.0695837 -0.44124029 5.46288542 C 112.5630841 0.07718424 4.19529473 C 113.2162352 1.28009574 4.19309259 C 113.7789828 1.97969862 3.031051 C 113.7797246 3.36859281 3.01918595 C 113.22197 4.08928144 4.17206126 C 112.5737302 5.29487764 4.15582745 C 112.07765 5.82906235 5.41666012 C 110.8595056 6.56346808 5.39862741 C 110.1752671 6.72403304 4.1198361 C 98.38576946 -6.61265651 0.46307263 C 98.38277453 -5.1877869 0.50995496 C 98.3951454 -10.89707993 0.27336308 C 98.40584673 -9.48220666 0.32215682 C 98.39916996 6.2198398 0.42194215 C 98.3823923 7.64361088 0.42695667 C 98.41039102 1.94362945 0.44215315 C 98.41119177 3.36650432 0.42045151 C 98.3839673 -2.3293895 0.54780157 C 98.39772087 -0.90579444 0.51539379 C 98.37671649 10.50940969 0.37554569 C 98.3705423 11.92954183 0.34378378 C 97.20346097 -11.60332492 0.28711969 C 95.97906508 -10.9121079 0.35137697 C 95.96924267 -9.52781324 0.40156572 C 97.17678544 -8.78851645 0.38769992 C 97.16706144 -7.32610164 0.43697 C 95.95281293 -6.60421056 0.45175407 C 95.94696397 -5.22240764 0.46908499 C 97.15572205 -4.49055341 0.48618095 C 97.16100573 -3.03216153 0.46264954 C 95.95536273 -2.30756044 0.33329677 C 95.9671401 -0.92908309 0.27296531 C 97.1808622 -0.2094669 0.35711785 C 97.19230965 1.24451533 0.29322596 C 95.9918561 1.96159095 0.09366453 C 95.99376997 3.34013058 0.06723273 C 97.1952395 4.06201812 0.24273792 C 97.18526858 5.51790007 0.25735009 C 95.97547334 6.23352256 0.12341456 C 95.96226966 7.61424411 0.14880572 C 97.16150923 8.34300588 0.29715156 C 97.14711131 9.80546995 0.30602064 C 95.939891 10.52307907 0.23952001 C 95.94056423 11.91591695 0.2298363 C 97.14668802 12.61448226 0.27659724 C 102.0850993 -4.43805157 0.70559873 C 102.0868371 -3.02825804 0.8563552 C 102.1095164 -8.69314046 0.18302032 C 102.1048373 -7.28429874 0.35616094 C 102.0736393 8.35219504 0.81580811 C 102.069707 9.76140035 0.67402287 C 102.0712611 4.08866128 1.0916662 C 102.0704128 5.50466384 1.0606874 C 102.0785821 -0.18407686 1.09015484 C 102.0746034 1.2321925 1.10653996 C 102.0920107 12.63352276 0.40912569 C 102.0906374 14.03668754 0.35304953 C 100.8971096 -9.39146811 0.18433741 C 99.66598038 -8.73536711 0.31017015 C 99.649545 -7.32079528 0.41637119 C 100.8706864 -6.59993316 0.45646638 C 100.8656234 -5.15444322 0.58622612 C 99.63604479 -4.45943262 0.58362167 C 99.63913029 -3.04282515 0.64698778 C 100.8568847 -2.33258851 0.78832907 C 100.867243 -0.88507741 0.84403156 C 99.65056309 -0.18622566 0.65873731 C 99.65695467 1.23020523 0.63850832 C 100.8699956 1.93437245 0.83916086 C 100.8683299 3.38294718 0.82743623 C 99.65702299 4.08416925 0.60682768 C 99.64890701 5.50145489 0.60055481 C 100.8615356 6.20421738 0.79349216 C 100.8468052 7.65251414 0.72580317 C 99.63406636 8.36239773 0.55242796 C 99.62898812 9.78040035 0.48751617 C 100.8535435 10.48028234 0.53163844 C 100.860684 11.93105845 0.43444413 C 99.64249428 12.65608546 0.36762951 C 99.6761114 14.06010161 0.31258865 C 100.8898864 14.74429757 0.31058759 C 105.7940521 -6.49403024 0.42493136 C 105.7911495 -5.11522764 0.73612395 C 105.8305389 -10.69734315 -0.43236816 C 105.820909 -9.31490145 -0.1886165 C 105.638543 6.36459255 2.03969131 C 105.7268418 7.6770141 1.50187132 C 105.7406649 -2.35708036 1.5448354 C 105.6473014 -1.03988287 2.0741927 C 105.7773806 10.42578932 0.67103717 C 105.7780909 11.80129411 0.35009758 C 104.6390315 -11.42176328 -0.46426538 C 103.4243642 -10.77329186 -0.2564367 C 103.3815665 -9.38952956 -0.00960638 C 104.5905106 -8.64886785 0.0335791 C 104.5783695 -7.22070077 0.29927979 C 103.350316 -6.54655292 0.43601831 C 103.3430329 -5.14220104 0.65931529 C 104.5538158 -4.43197189 0.83167959 C 104.5412896 -3.01617253 1.13410228 C 103.3248371 -2.31244926 1.1020332 C 103.3168789 -0.90117563 1.34434209 C 104.46454 -0.24308076 1.85457364 C 104.3475932 1.20656197 2.08344255 C 103.2692225 1.94456144 1.51732862 C 103.2660311 3.37896369 1.5110611 C 104.3428947 4.12169656 2.07094149 C 104.45443 5.56911103 1.83088861 C 103.3060744 6.22445275 1.31791263 C 103.3104573 7.63454836 1.07036079 C 104.5262708 8.33616563 1.09813629 C 104.5381271 9.75290072 0.79520819 C 103.3275157 10.46790953 0.64643573 C 103.3453435 11.87675557 0.44785222 C 104.5700103 12.51301874 0.2792074 C 109.4905621 -4.38267742 1.10533954 C 109.4893299 -3.12056069 1.76001419 C 109.477708 -8.43778974 -0.40053296 C 109.4863063 -7.10160449 0.06368935 C 109.4764283 8.42735903 1.67023182 C 109.4677448 9.67332149 0.98978784 C 109.456063 12.39434459 -0.09061296 C 109.4593675 13.7331368 -0.50764143 C 108.2695102 -9.1438477 -0.48017839 C 107.0625938 -8.54032923 -0.15128799 C 107.0524296 -7.16538551 0.21781761 C 108.2638273 -6.44701781 0.35915641 C 108.2621904 -5.06716503 0.81754916 C 107.0331139 -4.41072877 0.99344953 C 107.0084196 -3.07568027 1.50683583 C 108.2040246 -2.51905868 2.04111987 C 108.1959659 7.83405875 1.97172761 C 106.9968604 8.38952336 1.44458397 C 107.0190459 9.71561985 0.91428533 C 108.2439358 10.36533196 0.70957288 C 108.2435959 11.7413156 0.23015802 C 107.0405348 12.47284531 0.08557651 C 107.0642756 13.81767773 -0.33381604 C 108.2663696 14.44785287 -0.62594752 C 113.174273 -6.39623964 0.15553339 C 113.178145 -5.04657262 0.57054564 C 113.1286968 -10.41658389 -1.3335526 C 113.153712 -9.13392638 -0.77043508 C 113.3274795 6.37458704 2.04582838 C 113.2170721 7.62625262 1.38213305 C 113.2338235 -2.32643313 1.50736191 C 113.3321254 -1.04835759 2.11893917 C 113.1351723 10.28399423 0.28803608 C 113.1118328 11.59879059 -0.22848006 C 111.9145207 -11.0416191 -1.62840136 C 110.7194681 -10.39755007 -1.33372189 C 110.7193419 -9.10802063 -0.7650007 C 111.939677 -8.43957653 -0.52143802 C 111.9385329 -7.06903627 -0.03387787 C 110.7336394 -6.39266262 0.2490074 C 110.7316152 -5.05063948 0.74185661 C 111.9605032 -4.37251263 0.88581786 C 111.9823925 -3.0355786 1.44982095 C 110.8017181 -2.51441494 2.04655411 C 110.7952367 7.82817959 1.95656503 C 111.9643731 8.32583437 1.31668578 C 111.931821 9.63570725 0.68966615 C 110.7009191 10.31565573 0.5686118 C 110.696083 11.63316364 0.02692969 C 111.8782183 12.23912591 -0.38011825 C 116.8960287 -4.38399418 0.63615611 C 116.9021151 -2.99612428 0.88555909 C 116.8439165 -8.58918276 -0.16443005 C 116.8650565 -7.20290717 0.11029981 C 116.8686751 8.28987826 0.67479474 C 116.8496341 9.65716959 0.32810002 C 116.9367256 4.08451616 1.27964751 C 116.9174277 5.48319298 1.16948974 C 116.9283133 -0.16963908 1.24794103 C 116.9419454 1.23206312 1.31586908 C 116.7874392 12.42416952 -0.47387798 C 116.7306081 13.73591919 -0.96219537 C 115.6139547 -9.20178813 -0.45495006 C 114.4182401 -8.48748148 -0.42457865 C 114.4151706 -7.11871282 -0.03593766 C 115.647009 -6.47164867 0.19477845 C 115.6512085 -5.06087107 0.5166207 C 114.4417187 -4.36052566 0.71172694 C 114.4529022 -2.98375334 1.08041939 C 115.6818798 -2.29446935 1.12989407 C 115.6922349 -0.87772217 1.43528834 C 114.5358842 -0.22626008 1.92587029 C 114.6319109 1.19749783 2.15770047 C 115.7489652 1.93475032 1.68415085 C 115.748298 3.3874727 1.66880379 C 114.6314879 4.13364723 2.13040753 C 114.5322981 5.55003091 1.86410617 C 115.6802547 6.19001381 1.34138359 C 115.6606945 7.59203693 0.97191855 C 114.4262899 8.26882291 0.90005043 C 114.4059539 9.61596673 0.44233638 C 115.6016658 10.31413193 0.16930187 C 115.5820118 11.69432295 -0.27995395 C 114.3424638 12.32139336 -0.53922947 C 114.3194524 13.63592888 -1.04645406 C 115.5022425 14.33405991 -1.25874254 C 120.5810174 -6.56153383 0.32508692 C 120.5958942 -5.15827412 0.47602241 C 120.4910467 -10.81643286 -0.14455865 C 120.5367473 -9.42497579 0.01625743 C 120.6065509 6.22060754 0.68238106 C 120.5928502 7.62358183 0.55579799 C 120.6320175 1.95919057 0.83416481 C 120.629111 3.36603812 0.81566438 C 120.6218671 -2.3035763 0.71261989 C 120.6260976 -0.8972853 0.78604953 C 120.5450145 10.46513859 0.20072106 C 120.5106627 11.86300817 -0.00732506 C 119.2708041 -11.47844406 -0.3053374 C 118.0811373 -10.75864178 -0.3153621 C 118.0875111 -9.35933197 -0.15572206 C 119.3217543 -8.68504192 0.02428832 C 119.3386002 -7.24611652 0.21504332 C 118.1295409 -6.5230059 0.28573105 C 118.1376636 -5.11627165 0.49987057 C 119.3718092 -4.43678541 0.57591316 C 119.3787103 -3.0019784 0.73391088 C 118.1656738 -2.29800307 0.88798521 C 118.1671093 -0.88052049 1.01381864 C 119.3937621 -0.18775545 0.92061244 C 119.3971815 1.25117859 0.95311119 C 118.1798007 1.94717619 1.10529286 C 118.1776119 3.37009194 1.08638942 C 119.3903799 4.06915655 0.9151036 C 119.3810986 5.50682835 0.83823823 C 118.149851 6.19452774 0.90510946 C 118.139219 7.60351863 0.71633553 C 119.3455735 8.31070795 0.53481299 C 119.3267619 9.73757508 0.2995005 C 118.0847754 10.39311444 0.14544854 C 118.0689717 11.77881615 -0.17742299 C 119.2687016 12.48975129 -0.2156626 C 124.3131832 -4.46241653 0.4501133 C 124.3230674 -3.05245004 0.50540089 C 124.2647938 -8.74827992 0.26157484 C 124.2856669 -7.33577106 0.32700288 C 124.2887362 8.39311727 0.36145209 C 124.2686922 9.8015021 0.2592788 C 124.3291063 4.10953777 0.55382254 C 124.320008 5.51896126 0.50932014 C 124.3354703 -0.17630565 0.57375696 C 124.3371645 1.23328296 0.58467974 C 124.216906 12.67576002 0.04629029 C 124.1701715 14.07348458 -0.0527699 C 123.0262161 -9.4110888 0.16987632 C 121.8161429 -8.7194302 0.15951104 C 121.8259078 -7.29986598 0.27706145 C 123.0602675 -6.61262358 0.35004954 C 123.0732275 -5.1654174 0.44143482 C 121.858482 -4.45243854 0.5137665 C 121.8671551 -3.03010786 0.60440833 C 123.0948214 -2.33310805 0.58302928 C 123.0997089 -0.88791544 0.62929352 C 121.8807074 -0.18296196 0.719907 C 121.8825741 1.24227474 0.73745259 C 123.1031454 1.9460068 0.65728218 C 123.1001923 3.39096644 0.64024398 C 121.8749097 4.0890733 0.70103565 C 121.8663718 5.51263961 0.64412576 C 123.0804695 6.22365725 0.53886756 C 123.0678703 7.66798987 0.44839611 C 121.8338865 8.35721551 0.4328003 C 121.8152397 9.77238226 0.29099068 C 123.0256254 10.4932431 0.21023725 C 123.0007274 11.93950868 0.07759734 C 121.7611508 12.62438077 -0.01913829 C 121.7549018 14.02864754 -0.11700491 C 122.947453 14.74463056 -0.12938248 C 127.9848954 -6.61904142 0.32777021 C 127.9976388 -5.24114287 0.35142559 C 127.9485325 -10.928296 0.34039971 C 127.9604379 -9.54424239 0.34261434 C 128.0021285 6.29715982 0.35774178 C 127.9882821 7.67406567 0.30963938 C 128.0238804 1.99242433 0.4069627 C 128.0202365 3.3683856 0.39713566 C 128.0162166 -2.31339391 0.38203748 C 128.0217846 -0.93742709 0.39958624 C 127.9549035 10.59166409 0.19450552 C 127.933431 11.97912273 0.11549106 C 126.7217744 -11.62015509 0.31042414 C 125.531743 -10.91369824 0.2812349 C 125.5222983 -9.49661551 0.28404019 C 126.7528998 -8.80267459 0.31743494 C 126.7650111 -7.34075039 0.33369979 C 125.5509795 -6.62517515 0.35774706 C 125.5623028 -5.19602159 0.39791524 C 126.7899902 -4.4996168 0.38970251 C 126.7982843 -3.04256063 0.41789881 C 125.5814086 -2.33379296 0.47777592 C 125.5868928 -0.90253741 0.50302201 C 126.8093244 -0.20041345 0.45738676 C 126.8106907 1.25594871 0.46344579 C 125.5894565 1.9586885 0.51921412 C 125.5859938 3.39021876 0.50655239 C 126.802968 4.09877887 0.44199509 C 126.7947949 5.55558907 0.41243927 C 125.5671873 6.25228344 0.43072265 C 125.554109 7.68125757 0.37032388 C 126.7673052 8.39497092 0.30838374 C 126.7545943 9.85494377 0.2359597 C 125.5147133 10.54416918 0.20027735 C 125.4998146 11.96423028 0.10954421 C 126.7143461 12.66172683 0.07162766 H 99.34298777 -11.43694909 0.2260864 H 97.20707555 -12.69168883 0.24948325 H 95.0441264 -11.47058042 0.36180142 H 97.13495783 13.70616325 0.25968579 H 103.0352329 14.58323569 0.34636535 H 100.9098026 -10.4819518 0.07900328 H 98.74206312 14.62424273 0.27018521 H 100.9010968 15.83344676 0.27374321 H 106.7771328 -11.21596225 -0.59704546 H 104.6600039 -12.49472609 -0.65396259 H 102.4963515 -11.34731944 -0.28941929 H 104.5975921 13.59074005 0.08260551 H 110.4028831 14.23038226 -0.7452201 H 108.2823691 -10.19151277 -0.80212735 H 106.1265556 14.36867996 -0.43547933 H 108.2804545 15.48804287 -0.94913754 H 114.0635554 -10.9369337 -1.54983196 H 111.9082072 -12.03240791 -2.08168115 H 109.7712418 -10.89511096 -1.54752237 H 111.8526161 13.24888906 -0.80942576 H 117.6511122 14.30014578 -1.12173628 H 115.5997893 -10.26640904 -0.71117606 H 113.3631091 14.1124904 -1.27168971 H 115.4748377 15.34970169 -1.65320183 H 121.4162877 -11.39603932 -0.14716609 H 119.254754 -12.56171342 -0.42467548 H 117.1336361 -11.28505 -0.44430063 H 119.2484629 13.56542594 -0.41915746 H 125.0972755 14.65021421 -0.07070073 H 123.0193078 -10.50471878 0.09994652 H 120.8052742 14.56311797 -0.17937212 H 122.9305471 15.83209146 -0.20002028 H 128.8823071 -11.48849849 0.36324296 H 126.7175867 -12.70923705 0.31176943 H 124.5825726 -11.45288321 0.25890735 H 126.7162557 13.75157054 0.00575639 H 128.9129094 -9.01068 0.36663324 H 128.9284162 -7.16989652 0.30190407 H 128.9504949 -4.70672352 0.34188503 H 128.9607609 -2.86101491 0.33720102 H 128.9707161 -0.39664826 0.36756068 H 128.972059 1.45067461 0.36871406 H 128.96547 3.91479226 0.35087419 H 128.9554002 5.76334308 0.35271512 H 128.9314952 8.22459881 0.26776075 H 128.9123235 10.06777575 0.22425738 H 128.8679561 12.53924763 0.08534417 H 94.99808563 12.46126734 0.18268453 H 94.99026476 9.98628417 0.19540984 H 95.01433884 8.1486955 0.05023618 H 95.0372788 5.68631126 0.0012427 H 95.05676024 3.88184577 -0.08488195 H 95.05345352 1.41663437 -0.03617481 H 95.02618811 -0.3845081 0.16015875 H 95.0066766 -2.84614305 0.27382298 H 94.99489522 -4.68659096 0.46879755 H 95.00544514 -7.148791 0.44323225 H 95.01762573 -8.99480639 0.45344745 474 Figure S9, structure IV - C408H66, E(wB97X-D) = -15584.75478230 a.u. C 106.2497246 -0.10927419 16.48063542 C 105.5758981 1.07734686 16.48293256 C 110.2091748 -1.61985173 16.47468589 C 108.8446508 -1.61489873 16.47310177 C 112.6547507 5.23846723 14.06724433 C 113.3646132 3.98174705 14.06022963 C 108.8429243 6.77632557 16.51549335 C 110.207556 6.7713476 16.51308351 C 105.5720359 4.07719869 16.49958516 C 106.2539113 5.25933024 16.50441083 C 113.4805387 1.07767792 16.48219342 C 112.7993015 -0.10478947 16.47607642 C 110.9347441 -1.30571962 15.26516318 C 110.2453776 -1.46793039 14.03816421 C 108.801977 -1.46304444 14.03937701 C 108.112795 -1.31121466 15.26622398 C 106.8777369 -0.5828503 15.26871587 C 106.3956005 -0.05957375 14.04342725 C 105.6855586 1.19706752 14.04933546 C 105.4720321 1.86595419 15.27826635 C 105.4788041 3.29999047 15.28530771 C 105.6834671 3.98501619 14.06204316 C 106.402375 5.23656316 14.07000926 C 106.8756367 5.754344 15.29945444 C 108.1165642 6.47305167 15.30375986 C 108.804898 6.64679142 14.07775272 C 110.2482761 6.64187951 14.07835288 C 110.9386834 6.47882043 15.30310352 C 112.173848 5.75031608 15.29781732 C 112.8038245 5.26532671 16.50420721 C 113.4772436 4.07837082 16.49446334 C 113.5793532 3.30101364 15.28243492 C 113.5726561 1.86690939 15.27549013 C 113.3670474 1.19396366 14.04583087 C 112.6479797 -0.05749355 14.04233392 C 112.1758308 -0.58741568 15.26699315 H 106.3706071 -0.69487319 17.38952439 H 105.1436255 1.47879968 17.4001126 H 110.7752878 -1.80860239 17.38421562 H 108.2784357 -1.79162866 17.38808017 H 108.2773188 6.95720106 17.42696348 H 110.7744052 6.93958229 17.42926873 H 105.1310299 3.67319532 17.40841346 H 106.3852392 5.8308477 17.42383978 H 113.9222452 1.47282393 17.39459016 H 112.6700181 -0.68615038 17.3896423 H 112.6846825 5.84243457 17.41873844 H 113.9110923 3.66841574 17.40721695 C 113.5539927 1.88532545 10.32241624 C 113.5607505 3.32723141 10.32932225 C 110.9259856 -1.29598059 10.31112603 C 112.1710002 -0.5686161 10.31373552 C 105.521303 3.30002229 12.81199087 C 105.514798 1.89177559 12.80581711 C 108.1216059 6.51087511 10.34923122 C 106.8767937 5.78333501 10.34560018 C 112.1719693 5.77768244 10.34478229 C 110.933687 6.51631331 10.34889687 C 106.8753608 -0.56129873 10.31481556 C 108.1136742 -1.29989344 10.31137208 C 110.2330686 -1.47425025 11.54283331 C 110.9252277 -1.26135747 12.79188021 C 112.1424673 -0.55336075 12.79468298 C 112.6565614 -0.04189023 11.54664038 C 113.3640716 1.19018864 11.55093379 C 113.5283423 1.89107582 12.80221095 C 113.5345932 3.29929398 12.80981379 C 113.3585077 4.00866596 11.56495265 C 112.6658729 5.24916463 11.57211806 C 112.1421337 5.73972561 12.82444433 C 110.9306632 6.45741814 12.83005471 C 110.2355904 6.66935655 11.58250662 C 108.8149154 6.67754933 11.5825336 C 108.1239194 6.45241667 12.82996342 C 106.9066272 5.74466767 12.82659233 C 106.3918957 5.24516391 11.57397752 C 105.6844488 4.01308116 11.5674449 C 105.4930137 3.33017222 10.3325177 C 105.4858728 1.88833654 10.32536816 C 105.6898143 1.19465518 11.55394074 C 106.3823468 -0.04583879 11.54815499 C 106.9069864 -0.5488355 12.79539301 C 108.1183925 -1.26672758 12.79347544 C 108.8124256 -1.4659946 11.54320469 C 110.2440049 6.70381299 6.62477533 C 108.8099138 6.70418611 6.62492802 C 113.3326729 4.0227346 6.61592454 C 112.6409146 5.27864803 6.62060283 C 108.8093333 -1.47137604 9.07848315 C 110.233334 -1.47997473 9.07878257 C 105.7054282 1.23103864 6.60417451 C 106.4046009 -0.02067403 6.59550626 C 106.4142599 5.27291192 6.62162614 C 105.7055355 4.02650225 6.61819493 C 112.6332832 -0.025483 6.5949383 C 113.3340434 1.22540622 6.60192343 C 113.5286662 3.3248271 7.85395911 C 113.3587404 4.02454351 9.10266292 C 112.6674776 5.26974313 9.10932743 C 112.1439898 5.78546892 7.86817725 C 110.9352546 6.51333237 7.86956249 C 110.2373616 6.70080588 9.11804792 C 108.8134476 6.70717737 9.11814802 C 108.1200883 6.50325702 7.86968904 C 106.9036886 5.78805094 7.86785045 C 106.3888581 5.26616452 9.11042569 C 105.6824176 4.02948805 9.10534843 C 105.5203632 3.32645633 7.8578335 C 105.5120721 1.91551876 7.85026083 C 105.6859705 1.20348188 9.09145067 C 106.3787755 -0.04085267 9.08477087 C 106.9026674 -0.54117335 7.83733877 C 108.1118528 -1.26854354 7.83194447 C 108.803784 -1.44545506 6.58603091 C 110.2378828 -1.4550826 6.58625357 C 110.9277448 -1.26631548 7.83281723 C 112.1443665 -0.55167808 7.83677699 C 112.6586341 -0.03973359 9.0834413 C 113.3632408 1.19808745 9.08883591 C 113.5211911 1.91371769 7.84766497 C 105.1750365 3.35284338 2.97203568 C 105.1784184 1.93991039 2.96029978 C 107.9631905 6.76037752 2.95430342 C 106.7664414 6.05221288 2.96069284 C 113.4572285 1.91884696 5.37840711 C 113.4662985 3.34607089 5.3855196 C 111.0870865 -1.50912266 2.91865224 C 112.2996979 -0.78921317 2.93115916 C 106.7643988 -0.76297898 2.92769974 C 107.9639098 -1.467531 2.9117841 C 112.3109865 6.08154105 2.96704167 C 111.0916655 6.79441371 2.95313576 C 108.8377987 6.67068961 4.12902904 C 108.1546753 6.47680291 5.39284929 C 106.9257384 5.7497568 5.39481508 C 106.4341622 5.23542755 4.13561514 C 105.7481077 4.04048923 4.13220241 C 105.5714787 3.34613417 5.38855361 C 105.5614903 1.91851361 5.38086201 C 105.7462228 1.23791639 4.11797244 C 106.4301396 0.04128326 4.10712582 C 106.9256496 -0.47790805 5.36390695 C 108.146365 -1.2180365 5.35654334 C 108.8349403 -1.38801589 4.09330129 C 110.213369 -1.40220931 4.09222811 C 110.8967307 -1.22347898 5.35725445 C 112.1261893 -0.49699023 5.36473101 C 112.6126202 0.03024127 4.10899757 C 113.2790514 1.23627303 4.11534051 C 113.8249769 1.94834041 2.95690972 C 113.8248075 3.33908604 2.96131616 C 113.2816397 4.04156583 4.13096561 C 112.619277 5.24971204 4.13376966 C 112.1245763 5.75638955 5.39489968 C 110.9041461 6.49801683 5.39288122 C 110.217315 6.68025228 4.12961146 C 98.40044541 -6.60433036 0.4140139 C 98.40191438 -5.17882346 0.42798358 C 98.4031268 -10.89188869 0.36912469 C 98.41489412 -9.47634455 0.35742959 C 98.41929 6.22653 0.50386872 C 98.40487574 7.64973503 0.52264474 C 98.43789117 1.95268089 0.40930387 C 98.43427416 3.37515069 0.43452466 C 98.41114304 -2.32040065 0.44019008 C 98.42752888 -0.89681471 0.41797499 C 98.4098662 10.51322525 0.42983078 C 98.410127 11.93133874 0.35146011 C 97.21146699 -11.59577728 0.43015636 C 95.98834591 -10.90125407 0.48036634 C 95.97969207 -9.51593253 0.46970538 C 97.18714954 -8.77893656 0.40951252 C 97.18009076 -7.31547415 0.40409281 C 95.96821023 -6.58981434 0.38440897 C 95.96698283 -5.20787276 0.36163286 C 97.17755686 -4.47894255 0.37613143 C 97.18853476 -3.02100616 0.33146655 C 95.98845194 -2.2949541 0.16663478 C 96.00330888 -0.91607479 0.11560442 C 97.21385905 -0.19828584 0.24529351 C 97.22305971 1.25686382 0.22298178 C 96.02274521 1.97724409 0.03599689 C 96.01922178 3.35589228 0.06641963 C 97.21661502 4.07361075 0.27950888 C 97.20279859 5.52810459 0.34439184 C 95.99049168 6.24610716 0.25471073 C 95.97933535 7.62664005 0.30220824 C 97.18301318 8.3524664 0.42484831 C 97.17495908 9.81498316 0.42397354 C 95.96990496 10.53827757 0.39748389 C 95.97758779 11.9306512 0.35423301 C 97.18807563 12.62244637 0.32315607 C 102.1055889 -4.43623355 0.62942665 C 102.1103404 -3.02648312 0.77927827 C 102.1163224 -8.69415169 0.13647778 C 102.1168794 -7.28407293 0.29773417 C 102.1055786 8.34654189 0.83724893 C 102.1051342 9.75167286 0.66424612 C 102.0968501 4.08623645 1.10554581 C 102.0967425 5.50181427 1.09100991 C 102.1052012 -0.1848424 1.03661355 C 102.101197 1.23076805 1.07603058 C 102.1362623 12.60912014 0.27339729 C 102.1413077 14.00498052 0.11934971 C 100.9036313 -9.39147873 0.16650989 C 99.67543191 -8.73219525 0.30325127 C 99.66244192 -7.31584081 0.38051827 C 100.8850051 -6.59674572 0.4001758 C 100.884277 -5.15014896 0.51366537 C 99.65657338 -4.45266362 0.50071793 C 99.66345454 -3.03581921 0.55643236 C 100.8819035 -2.32853618 0.70774182 C 100.8939171 -0.88154943 0.77489941 C 99.67877903 -0.18049485 0.58950475 C 99.68434319 1.23631024 0.59730854 C 100.8957802 1.93621275 0.81927075 C 100.8923783 3.38446318 0.83725138 C 99.67961077 4.08843434 0.63713414 C 99.67076186 5.50551032 0.65617675 C 100.8857934 6.2045351 0.84253663 C 100.8742018 7.65201916 0.77465427 C 99.66139997 8.36428127 0.61663425 C 99.66121542 9.78051551 0.52472349 C 100.8901814 10.47321155 0.52179702 C 100.9018712 11.91817996 0.36275151 C 99.68655199 12.64719604 0.28563175 C 99.7268187 14.04336059 0.1294316 C 100.9441784 14.71630803 0.04819956 C 105.8084313 -6.50338416 0.35019154 C 105.809769 -5.12296794 0.65472719 C 105.8252478 -10.70853393 -0.50704356 C 105.8236189 -9.32794915 -0.25151159 C 105.6704799 6.3537546 2.05505749 C 105.7598445 7.66518485 1.51487732 C 105.7666282 -2.36494036 1.46800282 C 105.6749328 -1.05220975 2.00813942 C 105.8167 10.40037739 0.6369897 C 105.8179656 11.76452228 0.27155943 C 104.6303806 -11.42693637 -0.54418256 C 103.4194704 -10.77486535 -0.32631629 C 103.3845205 -9.39276985 -0.07033954 C 104.5962752 -8.65629187 -0.03074974 C 104.5902027 -7.22697777 0.22933025 C 103.3645002 -6.54871411 0.36579311 C 103.3616837 -5.1433992 0.58292156 C 104.5745633 -4.43571786 0.75094016 C 104.5650993 -3.02025112 1.0559525 C 103.3497862 -2.31421917 1.02932911 C 103.3429857 -0.90474817 1.2837882 C 104.4919746 -0.25307353 1.80064054 C 104.376308 1.1935173 2.04934604 C 103.2960926 1.93660559 1.49672685 C 103.2945198 3.37232928 1.5087856 C 104.3740872 4.10952476 2.06808248 C 104.4853342 5.55862867 1.84343772 C 103.3356465 6.21825098 1.34060884 C 103.342031 7.62754832 1.08891937 C 104.5605807 8.3241836 1.10476151 C 104.574868 9.73441889 0.77320745 C 103.3663277 10.44892836 0.60229792 C 103.385788 11.84880857 0.34809451 C 104.6122189 12.47504725 0.16327198 C 109.5107581 -4.40141811 1.0244102 C 109.513156 -3.13497436 1.66944328 C 109.4924701 -8.48647109 -0.38750213 C 109.50252 -7.13741492 0.03685877 C 109.5103532 8.41499558 1.69668917 C 109.5044924 9.66665117 1.02545304 C 109.496976 12.38839731 -0.0633894 C 109.499748 13.71044008 -0.53054979 C 108.2793153 -9.18195115 -0.48252373 C 107.0701143 -8.56205207 -0.19612774 C 107.0648217 -7.18262503 0.15595378 C 108.2794102 -6.47020499 0.30179582 C 108.2806411 -5.08445004 0.74143234 C 107.0539063 -4.42168106 0.91056555 C 107.0328019 -3.08636101 1.42344633 C 108.2298096 -2.53219347 1.95626769 C 108.2280036 7.82018263 1.99022559 C 107.0317369 8.37534907 1.4563765 C 107.0565709 9.69715387 0.91137002 C 108.2816263 10.35088819 0.71898886 C 108.2832586 11.7203025 0.21804052 C 107.0801641 12.43466579 0.00843207 C 107.1012446 13.76294502 -0.46243125 C 108.3040136 14.40088505 -0.73132401 C 113.1930853 -6.43087329 0.10644736 C 113.1977746 -5.07195293 0.49056601 C 113.143402 -10.5166147 -1.203223 C 113.1703493 -9.20146477 -0.71994088 C 113.3640985 6.35492997 2.03999402 C 113.2568206 7.62740349 1.42172089 C 113.2561626 -2.34032752 1.39694695 C 113.3579015 -1.06396707 2.01020956 C 113.1859561 10.33329831 0.4610527 C 113.1682265 11.67621643 0.02603183 C 111.9291179 -11.1623021 -1.44658302 C 110.7350535 -10.50127101 -1.18834489 C 110.7358692 -9.17889301 -0.70116262 C 111.9568177 -8.49889859 -0.4934494 C 111.9570258 -7.11099779 -0.05710115 C 110.7517896 -6.42810462 0.20908659 C 110.751455 -5.07540383 0.67097445 C 111.9805863 -4.3941885 0.79888344 C 112.003982 -3.05064614 1.34773634 C 110.8260119 -2.52844108 1.94602456 C 110.827877 7.81223092 1.9823744 C 112.0021479 8.32867988 1.37097711 C 111.9756319 9.65907536 0.79310346 C 110.7419501 10.32798813 0.65049892 C 110.7430295 11.65853872 0.1415979 C 111.9340851 12.30685475 -0.15565134 C 116.9150548 -4.40204773 0.53536609 C 116.9204024 -3.0115657 0.76841659 C 116.8689857 -8.61589971 -0.21693867 C 116.8872221 -7.22719905 0.04523397 C 116.9117572 8.30801893 0.74025329 C 116.8972159 9.6923381 0.47122152 C 116.9637972 4.07850346 1.19279977 C 116.9494638 5.47962063 1.11877059 C 116.9468033 -0.17928704 1.11483655 C 116.9624829 1.22207646 1.18876948 C 116.8424782 12.51139955 -0.14102954 C 116.7901572 13.8593974 -0.51696805 C 115.6377802 -9.23824803 -0.47732244 C 114.4374605 -8.53247979 -0.4307931 C 114.4347895 -7.15424783 -0.078168 C 115.6674447 -6.49834247 0.12562572 C 115.6707556 -5.08188607 0.42412463 C 114.4609525 -4.38050268 0.61337469 C 114.4725375 -2.99935709 0.96653958 C 115.7007864 -2.30791871 1.00666483 C 115.712403 -0.89010237 1.30860357 C 114.5607233 -0.24112046 1.81165967 C 114.6622478 1.18031618 2.05555103 C 115.7740511 1.9228334 1.57815115 C 115.7779282 3.37645843 1.58538234 C 114.6685407 4.11461311 2.07482731 C 114.5687336 5.53697878 1.83714516 C 115.7164898 6.18643234 1.32584023 C 115.7011542 7.60210947 1.01156843 C 114.470283 8.28671576 0.97488711 C 114.4548478 9.6577604 0.59219352 C 115.6518985 10.36617035 0.36157611 C 115.635964 11.77424877 0.00842548 C 114.3999893 12.4257417 -0.19780237 C 114.37919 13.78198671 -0.58174673 C 115.5630942 14.49052175 -0.74253954 C 120.6014431 -6.58954515 0.31741684 C 120.6146329 -5.18516845 0.45107706 C 120.5162973 -10.84235388 -0.17655295 C 120.5584922 -9.4537242 0.00915238 C 120.6348382 6.22017947 0.59604043 C 120.6284963 7.62595977 0.5288155 C 120.6478084 1.95064594 0.67277449 C 120.6469907 3.35595365 0.65997698 C 120.6393183 -2.3196783 0.62193463 C 120.6420836 -0.9136412 0.66504106 C 120.5929719 10.48918315 0.3269216 C 120.56589 11.89579025 0.1975661 C 119.300276 -11.50005023 -0.37935865 C 118.1111679 -10.77940475 -0.39867013 C 118.1143552 -9.38343272 -0.21317401 C 119.3454553 -8.71128096 -0.00707523 C 119.3608546 -7.27140369 0.18114666 C 118.1511336 -6.54557104 0.22274561 C 118.1579955 -5.13707781 0.41983026 C 119.392171 -4.45861679 0.50789882 C 119.3969538 -3.01909097 0.63998553 C 118.1842012 -2.31199737 0.77003384 C 118.1851157 -0.89222107 0.87996699 C 119.4105721 -0.19950824 0.78245723 C 119.4137853 1.24194727 0.80532969 C 118.1997007 1.93888361 0.97063282 C 118.2004782 3.36388764 0.96745435 C 119.4120295 4.06285503 0.78974456 C 119.4082817 5.50445837 0.74975771 C 118.1827176 6.19457989 0.86091959 C 118.1784136 7.61257184 0.73200245 C 119.385181 8.32140707 0.56556065 C 119.3726712 9.76079609 0.40861942 C 118.134207 10.43102633 0.31673893 C 118.122541 11.83606737 0.08307922 C 119.3229283 12.54150068 0.05882192 C 124.3158076 -4.47478542 0.54220206 C 124.3265254 -3.09764144 0.54921105 C 124.2559334 -8.78478725 0.43970117 C 124.2782666 -7.39746411 0.52080615 C 124.3076617 8.41135463 0.28675261 C 124.2933951 9.78856644 0.25378674 C 124.3267504 4.11281275 0.30181991 C 124.3225912 5.48719907 0.28396057 C 124.3346437 -0.17732393 0.42277094 C 124.33419 1.19643843 0.3850851 C 124.2550496 12.71838578 0.23814418 C 124.2325604 14.1019584 0.20364871 C 123.0425892 -9.45990635 0.27627611 C 121.834026 -8.75492049 0.20725737 C 121.8462145 -7.33675815 0.32226416 C 123.0827543 -6.65453527 0.45550079 C 123.0943591 -5.19450467 0.51161364 C 121.8804663 -4.47999448 0.51574107 C 121.8881412 -3.05188568 0.55980636 C 123.1160752 -2.35841113 0.54668899 C 123.1182719 -0.90396952 0.52377844 C 121.8995636 -0.1993955 0.58782984 C 121.8995215 1.22970613 0.56925606 C 123.1185845 1.92808664 0.45933981 C 123.116008 3.38079179 0.42885814 C 121.8956777 4.07855036 0.52893781 C 121.8924308 5.50771892 0.50479233 C 123.1066834 6.21391023 0.38747885 C 123.1015225 7.66906401 0.36456678 C 121.8734747 8.36038568 0.41425936 C 121.8616986 9.78792657 0.35153331 C 123.0715535 10.50706403 0.28261146 C 123.0527316 11.96802053 0.23661045 C 121.8174672 12.65284336 0.19407951 C 121.815704 14.06937446 0.15913301 C 123.0006895 14.7845728 0.16484597 H 99.34997419 -11.4341792 0.33353225 H 97.21440338 -12.68476065 0.44152685 H 95.05352719 -11.45805567 0.52893138 H 97.18082245 13.71316376 0.27593863 H 103.088894 14.54281338 0.05605044 H 100.9137982 -10.48321541 0.0760199 H 98.7954226 14.60993864 0.06739622 H 100.9610573 15.79933828 -0.07253058 H 106.7687803 -11.23099647 -0.67687884 H 104.6451888 -12.49810919 -0.74429571 H 102.4887096 -11.34442789 -0.3586612 H 104.6430462 13.54528762 -0.07201851 H 110.446094 14.21379832 -0.74486875 H 108.2896042 -10.23629773 -0.7833832 H 106.1609225 14.29582765 -0.62181966 H 108.3180219 15.42674834 -1.09726925 H 114.0776746 -11.04815914 -1.39430441 H 111.9215166 -12.18142294 -1.83195062 H 109.7865142 -11.01276845 -1.36570754 H 111.9153401 13.33857421 -0.53023971 H 117.7132897 14.42851795 -0.64179013 H 115.6254806 -10.30715087 -0.71856744 H 113.4234315 14.28213505 -0.75142802 H 115.5390563 15.53789273 -1.04232981 H 121.4410277 -11.42277194 -0.16558131 H 119.286592 -12.58054072 -0.52208368 H 117.1662277 -11.30258998 -0.5561025 H 119.3066305 13.62796536 -0.07881429 H 125.1621076 14.66966056 0.20794593 H 123.044426 -10.54930367 0.2027244 H 120.8620822 14.6002512 0.13191973 H 122.9886708 15.87329613 0.14123637 H 95.03659701 12.48045085 0.33824291 H 95.01660709 10.00675211 0.41019922 H 95.03000859 8.16340206 0.23553774 H 95.04924936 5.70164832 0.14611054 H 95.08130212 3.89979369 -0.07147416 H 95.08809785 1.43518452 -0.12819218 H 95.06655262 -0.36977564 -0.02221115 H 95.04172864 -2.83207307 0.07487454 H 95.01677599 -4.66961197 0.3340677 H 95.01904189 -7.13114265 0.38131011 H 95.02894239 -8.98074928 0.51073148 H 125.2113103 12.19250324 0.27013045 H 125.2344987 10.3411452 0.19854857 H 125.2600502 7.87728743 0.25329107 H 125.262923 6.03520405 0.18622888 H 125.2703512 3.56838838 0.2167767 H 125.2777692 1.74092132 0.29811797 H 125.2783915 -0.72535809 0.36946883 H 125.2780055 -2.56075359 0.55742567 H 125.2591132 -5.02614625 0.55163812 H 125.2316378 -6.8786283 0.63810385 H 125.1853949 -9.35085815 0.49950815 470 Figure S9, structure V - C408H62, E(wB97X-D) = -15582.26515840 a.u. C 107.900548 6.50453347 17.77884905 C 106.6493858 5.78901399 17.75762962 C 111.9349569 5.78806472 17.84593277 C 110.6879919 6.51100613 17.82427134 C 110.7441335 -1.29981207 20.25957214 C 111.9305051 -0.62136059 20.28122232 C 106.6426906 -0.47674308 17.7602157 C 107.8893128 -1.20004723 17.77994101 C 105.2538979 3.3762076 17.73662427 C 105.2465319 1.93476808 17.73605599 C 113.3234375 1.93487488 17.86941396 C 113.3311857 3.37629002 17.86844253 C 112.4394021 5.31526147 19.07975003 C 111.9322864 5.9343519 20.27780519 C 110.7502495 6.62034915 20.26036128 C 109.9903907 6.71820703 19.03884702 C 108.5525323 6.7231615 19.01481308 C 107.7532765 6.61231987 20.20823219 C 106.5668021 5.93398602 20.19140514 C 106.109934 5.30827973 18.97535568 C 105.3829683 4.06761598 18.96371403 C 105.0680223 3.33782954 20.16533713 C 105.0613459 1.97106457 20.16817436 C 105.3848499 1.24515184 18.96496654 C 106.0979053 -0.00348511 18.97665194 C 106.5642971 -0.62344618 20.190696 C 107.7459136 -1.31007711 20.21248103 C 108.546402 -1.40703223 19.01705726 C 109.9842642 -1.41122685 19.04076162 C 110.6761941 -1.19313248 17.82663823 C 111.9272941 -0.4774935 17.84613207 C 112.4267654 0.00388837 19.0805565 C 113.1540846 1.2444518 19.09208789 C 113.4298126 1.97488778 20.30298009 C 113.4370197 3.34169764 20.30527421 C 113.1529423 4.06676346 19.09175145 H 110.3239133 -1.72570995 21.17151809 H 112.4924245 -0.49475694 21.20426495 H 112.4885766 5.79710391 21.20589083 H 110.3361177 7.05584305 21.16730037 H 108.144023 7.03824371 21.13325273 H 105.9756012 5.80741819 21.09588233 H 104.8863945 3.9026409 21.08056029 H 104.8666089 1.40873954 21.07888977 H 105.97657 -0.48723392 21.09934316 H 108.1288134 -1.7472385 21.13219191 H 113.5811468 1.41061871 21.22398176 H 113.6022616 3.9046483 21.22149827 C 106.1638545 0.02840547 16.50265314 C 105.4644913 1.25143207 16.49038165 C 110.0088392 -1.37191707 16.56630645 C 108.6001408 -1.36798157 16.54207907 C 112.5167104 5.30904166 14.12990109 C 113.2296148 4.05960391 14.14144675 C 108.6090354 6.6824499 16.54099294 C 110.0178895 6.67835954 16.56377083 C 105.4650248 4.05990394 16.49012688 C 106.1775619 5.27544343 16.50075027 C 113.1529544 1.25031495 16.61713946 C 112.4402466 0.03501559 16.60507722 C 110.7292463 -1.19927052 15.33161033 C 110.062903 -1.40354064 14.09105074 C 108.6245906 -1.39880545 14.06698376 C 107.915708 -1.21073522 15.28484739 C 106.683541 -0.49183253 15.26448572 C 106.1832885 -0.00076992 14.02597925 C 105.4698102 1.24831636 14.01471372 C 105.270345 1.94021522 15.24080509 C 105.2828452 3.36690435 15.24105811 C 105.4715255 4.0619366 14.01382032 C 106.2003844 5.3021217 14.02569329 C 106.6889982 5.80418529 15.26288597 C 107.9296038 6.50861503 15.28343064 C 108.6363883 6.71139328 14.06516453 C 110.0747415 6.70705016 14.0895606 C 110.7434113 6.52020054 15.33007162 C 111.9756197 5.80124892 15.35061714 C 112.4547952 5.28187161 16.60515298 C 113.153954 4.05862298 16.61586788 C 113.3886892 3.36875436 15.3737916 C 113.3761804 1.94209674 15.37402391 C 113.2275549 1.24627529 14.14168179 C 112.4990235 0.00593479 14.13087917 C 111.9697227 -0.49476609 15.35161291 C 113.4669252 1.93498324 10.42628633 C 113.4782991 3.37206552 10.42573198 C 110.8121993 -1.21762285 10.3870547 C 112.0600908 -0.50511239 10.4071247 C 105.3192991 3.36393069 12.77449317 C 105.3085972 1.94177661 12.77431571 C 108.0131408 6.51564052 10.3374898 C 106.764695 5.80422049 10.3167912 C 112.0728648 5.81073814 10.40491049 C 110.8297444 6.53138629 10.38552889 C 106.7534717 -0.49903432 10.31551424 C 107.9958608 -1.22102949 10.33758029 C 110.0955915 -1.39695113 11.61153217 C 110.772462 -1.20220197 12.86566736 C 112.0080061 -0.49808016 12.88594183 C 112.536423 0.01683173 11.65104834 C 113.2563658 1.24314138 11.66083404 C 113.4196261 1.94302624 12.90699313 C 113.4305464 3.36515071 12.90713197 C 113.2585021 4.06211547 11.66033773 C 112.5557864 5.29823293 11.64977108 C 112.0178612 5.80424407 12.88427823 C 110.7881939 6.51848715 12.86454968 C 110.1082161 6.69708471 11.60991886 C 108.6864393 6.7003734 11.58583 C 107.9681816 6.50787714 12.81693165 C 106.7324373 5.80415855 12.79676978 C 106.2452589 5.28743087 11.54577016 C 105.5223827 4.06296127 11.53405279 C 105.3479821 3.3704115 10.29458654 C 105.33775 1.93342233 10.29357221 C 105.5215082 1.2441317 11.53404936 C 106.2269704 0.00957136 11.54486918 C 106.7231118 -0.49620717 12.79714265 C 107.9524635 -1.21090868 12.8183571 C 108.6738166 -1.3902923 11.58677032 C 110.2029763 6.68890558 6.65649744 C 108.7727289 6.66860938 6.63444418 C 113.3133584 4.05100923 6.70185866 C 112.6222484 5.30349607 6.69210604 C 108.712466 -1.39555143 9.11895248 C 110.1421694 -1.40799569 9.14552613 C 105.6084219 1.25950008 6.57440063 C 106.3381905 0.02893443 6.58649671 C 106.3485819 5.26983941 6.59325133 C 105.6068811 4.04647731 6.57884479 C 112.6013188 0.01051025 6.69703395 C 113.3050265 1.25593824 6.70498213 C 113.4930272 3.36153217 7.95104673 C 113.3038691 4.06258151 9.19154195 C 112.6025139 5.30872172 9.18213363 C 112.0985952 5.80947872 7.93284841 C 110.8765122 6.51902928 7.91467596 C 110.1553833 6.70527112 9.14320397 C 108.725461 6.70323838 9.11939158 C 108.0558844 6.48642123 7.86692551 C 106.8274222 5.78740262 7.84575153 C 106.2839022 5.28954374 9.07858354 C 105.5519416 4.06107796 9.06669869 C 105.3980668 3.35693861 7.8231209 C 105.3881595 1.94380779 7.82046177 C 105.5523756 1.24414107 9.06486661 C 106.265967 0.00497321 9.07581337 C 106.8193776 -0.48314058 7.84199302 C 108.0400006 -1.19561812 7.86445412 C 108.7590695 -1.36829806 6.63209627 C 110.1890826 -1.3921704 6.65906998 C 110.8593158 -1.20549934 7.91724794 C 112.0861233 -0.50395813 7.93636633 C 112.5805501 0.00748293 9.18412499 C 113.3003146 1.24330123 9.19304643 C 113.4800426 1.9480913 7.95306592 C 105.1416204 3.37453033 2.90571026 C 105.1513464 1.95123581 2.90063953 C 107.9846187 6.72588355 2.97323574 C 106.7857358 6.03110541 2.94827984 C 113.4503369 1.9394212 5.47583447 C 113.4641141 3.37067638 5.47311698 C 111.1120801 -1.5110891 3.01732058 C 112.3276477 -0.79584873 3.03685035 C 106.7952818 -0.72539499 2.93763351 C 107.9936391 -1.42816641 2.95633634 C 112.3359099 6.09828153 3.02330004 C 111.1109378 6.8045237 3.00756515 C 108.8435937 6.6281938 4.15320039 C 108.1364233 6.43367471 5.39506782 C 106.8920561 5.72714561 5.37384234 C 106.4049311 5.22456671 4.11218988 C 105.6715472 4.0527077 4.09310478 C 105.4667212 3.3673472 5.34586726 C 105.4597214 1.93513528 5.34238871 C 105.6820342 1.25942241 4.08567347 C 106.4107054 0.08170816 4.09916181 C 106.8920399 -0.41979851 5.3652636 C 108.1242929 -1.14744432 5.38982333 C 108.8388907 -1.3374033 4.15049858 C 110.2201667 -1.37671917 4.1727856 C 110.8792004 -1.1892467 5.44196311 C 112.1197737 -0.47588874 5.46225058 C 112.6278279 0.03329646 4.21191216 C 113.2897678 1.24738006 4.21985583 C 113.8327169 1.95138029 3.05662182 C 113.8293867 3.34408739 3.04817944 C 113.2968905 4.05913132 4.21467789 C 112.6436241 5.27860803 4.20136541 C 112.1299668 5.77957965 5.45441265 C 110.8937433 6.5011568 5.43881642 C 110.2255303 6.67081263 4.17177804 C 102.1659437 -4.42980783 0.63027143 C 102.2144125 -3.00956524 0.62907873 C 102.1127587 -8.71249169 0.51189042 C 102.1260479 -7.29295018 0.54522486 C 102.2260506 8.35492594 0.58869415 C 102.1706331 9.77677863 0.61389591 C 102.4075937 4.08668912 0.49613193 C 102.3389824 5.50460914 0.56373686 C 102.3215036 -0.16631784 0.60781635 C 102.3971736 1.2488669 0.51784053 C 102.0984277 12.64703625 0.65795925 C 102.0325523 14.05738284 0.74325032 C 100.8792869 -9.38494392 0.5244452 C 99.68046392 -8.67337492 0.54726413 C 99.68886971 -7.27867765 0.53946872 C 100.9019638 -6.57132421 0.52909602 C 100.9315626 -5.1067272 0.49344429 C 99.75954972 -4.34781799 0.30302421 C 99.81600789 -2.96535547 0.20508626 C 101.0410911 -2.28355553 0.34148453 C 101.1586442 -0.8405422 0.16869117 C 100.1302067 -0.12737068 -0.4781963 C 100.2378961 1.2379835 -0.64183078 C 101.3440047 1.94048602 -0.11649939 C 101.3593557 3.39279389 -0.14368078 C 100.2853543 4.09636203 -0.73133079 C 100.1917736 5.46621135 -0.60585057 C 101.1985007 6.18239507 0.07237719 C 101.0751079 7.62674056 0.23103124 C 99.85814244 8.30826945 0.02302563 C 99.79104274 9.68797793 0.13093884 C 100.9445725 10.44987497 0.41155575 C 100.901603 11.91181752 0.49184207 C 99.67237149 12.60757608 0.413747 C 99.62797512 13.99049537 0.49992044 C 100.8178898 14.72158279 0.66668111 C 105.8376517 -6.57719577 0.67533976 C 105.8494481 -5.18000806 0.88143401 C 105.8244125 -10.83128717 0.24215097 C 105.8366065 -9.43005696 0.32277627 C 105.7129335 6.37069551 2.02624763 C 105.8000606 7.71935788 1.57879305 C 105.8238277 -2.38096966 1.52325844 C 105.7320429 -1.04097808 1.99540141 C 105.8332767 10.54250214 1.02091941 C 105.8249185 11.95250704 0.88346627 C 104.6190421 -11.53356269 0.27160419 C 103.4087069 -10.8495981 0.36804378 C 103.3811889 -9.44648729 0.44768297 C 104.607598 -8.73148581 0.44616918 C 104.6106109 -7.28584489 0.57752227 C 103.3899996 -6.58170197 0.61305569 C 103.4056335 -5.16774426 0.72379651 C 104.6248556 -4.47518977 0.89272245 C 104.6376992 -3.04262507 1.10004045 C 103.4505464 -2.31377874 0.93894478 C 103.4726886 -0.8977231 1.10300018 C 104.5803705 -0.2428563 1.69703203 C 104.4606452 1.21383201 1.9069472 C 103.4941021 1.95230425 1.16319493 C 103.4936369 3.38035466 1.16143543 C 104.4540728 4.11778832 1.91134546 C 104.5683724 5.57543284 1.70774998 C 103.4733074 6.23796892 1.09391395 C 103.4490969 7.65580261 0.94246597 C 104.6250199 8.39112791 1.14990518 C 104.6139848 9.8323455 0.98073993 C 103.3948658 10.52526547 0.79783269 C 103.3818299 11.94477836 0.75284877 C 104.6004004 12.63090485 0.78877631 C 109.5456954 -4.44264051 1.1978481 C 109.5497177 -3.15162019 1.79324711 C 109.5067424 -8.57948531 -0.04861705 C 109.527111 -7.21273213 0.31737512 C 109.5263486 8.44772521 1.81942248 C 109.5148109 9.7493929 1.25714628 C 109.528698 12.56801242 0.55163399 C 109.5626012 13.96491885 0.44644733 C 108.2999482 -9.29710709 -0.02008644 C 107.0930594 -8.67368157 0.28334554 C 107.092861 -7.27327169 0.5342404 C 108.3086766 -6.54997846 0.6034693 C 108.3181423 -5.14362693 0.96697288 C 107.0943255 -4.47191584 1.10500195 C 107.080817 -3.11306553 1.53946241 C 108.2730691 -2.5323837 2.04735449 C 108.2536555 7.84025879 2.0753707 C 107.0579278 8.44582663 1.60699979 C 107.0724591 9.81627915 1.21860862 C 108.2978223 10.47940608 1.08542632 C 108.3031433 11.90588846 0.80268158 C 107.1014367 12.65873726 0.80566736 C 107.1615617 14.0605473 0.69379283 C 108.3830076 14.70855179 0.53767022 C 113.2043621 -6.43398731 0.1460623 C 113.2160159 -5.07880435 0.5474949 C 113.1258212 -10.5082418 -1.2013722 C 113.1652543 -9.19389861 -0.7151215 C 113.3556448 6.35617313 2.05788459 C 113.2268835 7.60004241 1.37911122 C 113.2823487 -2.35494077 1.49524582 C 113.3820502 -1.08079785 2.1161432 C 113.10405 10.25382621 0.23448797 C 113.0548741 11.5661736 -0.29137899 C 111.912574 -11.1884022 -1.32224254 C 110.7307472 -10.56419597 -0.9411132 C 110.7408553 -9.24179119 -0.4565963 C 111.9596842 -8.52742991 -0.37022735 C 111.972019 -7.13734297 0.06002893 C 110.7725867 -6.47594254 0.39503917 C 110.7814134 -5.11494746 0.8311666 C 112.0060339 -4.41636767 0.90922281 C 112.0337366 -3.0701777 1.45536023 C 110.8611457 -2.54098848 2.05568727 C 110.8404082 7.81928114 2.04183139 C 111.9848597 8.32044717 1.36855116 C 111.9371462 9.64625968 0.77321299 C 110.7376517 10.38888534 0.81730768 C 110.7311602 11.74852059 0.3932347 C 111.8653102 12.30126631 -0.190629 C 116.9299299 -4.37765647 0.48283044 C 116.9364296 -3.00000722 0.78423003 C 116.8814302 -8.54124771 -0.50731732 C 116.9007278 -7.1698026 -0.16539984 C 116.8364613 8.23013831 0.47337054 C 116.7982636 9.56751241 0.02893225 C 116.9507463 4.06467131 1.25878693 C 116.9194999 5.45799003 1.1118821 C 116.9614484 -0.18428523 1.22607851 C 116.9711101 1.21539368 1.31142745 C 116.6895826 12.2368985 -1.04280656 C 116.6006981 13.46536368 -1.70883202 C 115.6440159 -9.1726835 -0.70949433 C 114.4384874 -8.49695826 -0.53269223 C 114.4432442 -7.13072828 -0.135423 C 115.6784653 -6.46290473 0.01716309 C 115.6849895 -5.0596737 0.37668447 C 114.4772645 -4.37565532 0.63571217 C 114.4917895 -3.00454067 1.0302086 C 115.7181988 -2.30898049 1.06752407 C 115.7278095 -0.89810415 1.40346356 C 114.5778949 -0.25163784 1.91573658 C 114.6676481 1.17089456 2.16019439 C 115.7768202 1.91416628 1.68233905 C 115.7697683 3.3672197 1.66576704 C 114.6588951 4.11314822 2.13937414 C 114.5517666 5.52664697 1.85252828 C 115.6799293 6.16042101 1.28070995 C 115.6424243 7.54653455 0.85285184 C 114.4076041 8.22398863 0.80804716 C 114.3656615 9.55082606 0.28846633 C 115.5432907 10.21696566 -0.10958478 C 115.4978405 11.5569242 -0.66685106 C 114.2487672 12.19205632 -0.85480053 C 114.1899623 13.42159454 -1.54002413 C 115.3547441 14.04153872 -1.9776635 C 120.6217747 -6.52741671 0.04269113 C 120.6346335 -5.13882455 0.29256762 C 120.5432526 -10.72236673 -0.8115133 C 120.5830012 -9.35394765 -0.51101305 C 120.6033014 6.21777275 0.63935222 C 120.5702807 7.60728248 0.42288637 C 120.6643577 1.96231453 0.91224086 C 120.6537416 3.36658159 0.87878161 C 120.6599469 -2.29843594 0.69211046 C 120.66532 -0.89786277 0.82135236 C 120.4810216 10.40965479 -0.18167899 C 120.4265134 11.77525661 -0.54005251 C 119.3248781 -11.37332141 -1.02032826 C 118.1313754 -10.66583802 -0.9293581 C 118.1324532 -9.28989666 -0.62867575 C 119.3661222 -8.62302522 -0.42176934 C 119.3799685 -7.20193883 -0.12177709 C 118.1674549 -6.48945656 0.00534862 C 118.1745639 -5.09747234 0.29771928 C 119.4101064 -4.42362653 0.41590954 C 119.4166172 -2.99702397 0.64831945 C 118.2014127 -2.30128023 0.81389626 C 118.2032283 -0.88888527 0.98815571 C 119.429956 -0.1931087 0.93955198 C 119.4309383 1.24621416 0.99316649 C 118.20899 1.93499673 1.11916178 C 118.1985439 3.35713377 1.08861065 C 119.4076243 4.06115112 0.92770465 C 119.3839949 5.49539352 0.80037252 C 118.1449945 6.16831672 0.81740223 C 118.1159355 7.56322997 0.54562432 C 119.3131453 8.27084849 0.32309394 C 119.2732842 9.67202385 -0.03515018 C 118.0230327 10.29017077 -0.25211973 C 117.9868045 11.63539164 -0.71854232 C 119.1751945 12.35364222 -0.83420517 C 124.336489 -4.43757094 0.46610213 C 124.3482733 -3.06913235 0.6217062 C 124.2879475 -8.70521854 -0.12281593 C 124.3061085 -7.33338635 0.09891359 C 124.2343818 8.47077741 0.37873349 C 124.1891146 9.83003292 0.15250643 C 124.3340428 4.17011206 0.77865978 C 124.310199 5.54308121 0.68495703 C 124.3612671 -0.14523183 0.80751046 C 124.3605077 1.2300022 0.83991227 C 124.081981 12.72193887 -0.33111275 C 124.033094 14.07903287 -0.59969134 C 123.0731788 -9.36758076 -0.32186371 C 121.8606073 -8.66664473 -0.28981248 C 121.8693354 -7.26607506 -0.0406283 C 123.1064861 -6.59513876 0.13733858 C 123.115765 -5.14934573 0.34704923 C 121.9008211 -4.44013013 0.41769578 C 121.9108347 -3.02249802 0.59589078 C 123.1387141 -2.33082874 0.67367358 C 123.144593 -0.87905326 0.77914275 C 121.9233859 -0.17844544 0.82729547 C 121.9235297 1.25081322 0.86593663 C 123.142015 1.96070968 0.84929504 C 123.1303534 3.41576519 0.81667965 C 121.8988391 4.10141607 0.79817389 C 121.8752484 5.52716769 0.6894032 C 123.0812044 6.2528056 0.61484143 C 123.0459892 7.69907437 0.43775556 C 121.8043684 8.35524367 0.2967786 C 121.7606815 9.75914756 0.03231494 C 122.9551258 10.50182605 -0.04190787 C 122.9029614 11.93601293 -0.32223783 C 121.6613955 12.55885293 -0.58779539 C 121.6343777 13.94690025 -0.87063575 C 122.7976709 14.69720024 -0.87530357 H 102.9527484 14.62882663 0.87702169 H 100.8556266 -10.4762694 0.51671055 H 98.67523944 14.51510925 0.44183229 H 100.7785846 15.807602 0.73798137 H 106.76328 -11.38117894 0.16016597 H 104.624693 -12.62209156 0.21624021 H 102.4732439 -11.4121886 0.38057598 H 104.6007045 13.72375482 0.72826812 H 110.5122069 14.48085133 0.29831981 H 108.311092 -10.36776392 -0.25090668 H 106.2405725 14.64503836 0.72954841 H 108.4210949 15.7959012 0.47531547 H 114.0507793 -11.01202002 -1.48924057 H 111.8957895 -12.20666939 -1.70952523 H 109.7850761 -11.10391591 -1.02370122 H 111.8383039 13.32955044 -0.5632942 H 117.5075357 13.98045791 -2.02912111 H 115.6310059 -10.22911765 -1.00252929 H 113.2230155 13.88959551 -1.73205079 H 115.3008634 14.98307139 -2.52364493 H 121.4720061 -11.2919301 -0.8846775 H 119.313015 -12.4380934 -1.25252956 H 117.1839775 -11.18417179 -1.08926303 H 119.1424253 13.39990827 -1.15419236 H 124.9445602 14.67530749 -0.59839209 H 123.0765919 -10.44427285 -0.50336184 H 120.6777381 14.42910449 -1.08157456 H 122.7652967 15.76494564 -1.08727019 H 125.0409811 12.24572471 -0.1174749 H 125.1180555 10.4042841 0.1147166 H 125.1976787 7.97432965 0.51479315 H 125.247656 6.10326838 0.65453753 H 125.2903256 3.64347803 0.81857154 H 125.3066595 1.77622202 0.85200827 H 125.3086707 -0.68956778 0.79501667 H 125.299883 -2.5386544 0.70295205 H 125.2797697 -4.98778893 0.4254631 H 125.2600489 -6.8229178 0.24566137 H 125.2208295 -9.26839433 -0.14458386 H 98.74595796 12.04378184 0.28870855 H 98.83421363 10.19436702 -0.01438918 H 98.95710413 7.74200182 -0.2183453 H 99.34102033 5.99808052 -1.03555712 H 99.51003005 3.54695383 -1.27181629 H 99.44820332 1.78481829 -1.16457977 H 99.25471394 -0.65653157 -0.85742491 H 98.89996695 -2.40002511 0.025654 H 98.7965165 -4.85504953 0.21439331 H 98.7422825 -6.73595142 0.5452225 H 98.73175587 -9.2098817 0.56704391 466 Figure S9, structure VI - C408H58, E(wB97X-D) = -15579.75988580 a.u. C 109.8768879 11.17002492 21.44195355 C 108.4363095 11.16264654 21.43187728 C 113.0197096 8.53600669 21.47752255 C 112.2923586 9.77956217 21.46771768 C 108.4663388 2.95926934 23.8978427 C 109.8340485 2.96720899 23.90585867 C 105.3091133 5.73106806 21.42962004 C 106.0356113 4.48710098 21.44050239 C 106.0226926 9.76897163 21.41846568 C 105.3081621 8.51808732 21.419281 C 112.3048834 4.49811605 21.48779719 C 113.0200277 5.74874624 21.48964995 C 113.2211714 7.86543606 22.70775273 C 113.1109435 8.64966897 23.91133418 C 112.4199286 9.82996575 23.89876834 C 111.8096434 10.30958255 22.68646517 C 110.5580882 11.02131458 22.67393229 C 109.8233425 11.33042439 23.87402916 C 108.4556254 11.3229414 23.86115815 C 107.7353124 11.02212051 22.65175369 C 106.4924675 10.29524919 22.64577021 C 105.8564521 9.8248249 23.8498565 C 105.1785785 8.63682481 23.84738118 C 105.0795469 7.85152364 22.64500527 C 105.0885107 6.41169501 22.65118082 C 105.1795296 5.63679202 23.86219987 C 105.8694133 4.45574044 23.86942371 C 106.498727 3.96661546 22.67071884 C 107.7505156 3.25511309 22.68324866 C 108.4505684 3.09582994 21.46317165 C 109.8911135 3.10372868 21.4750613 C 110.5726845 3.25538376 22.70451548 C 111.8153056 3.98279904 22.71185818 C 112.4290455 4.46473975 23.92292702 C 113.1074666 5.65237564 23.92137626 C 113.2290618 6.42562221 22.71336418 H 107.8979546 2.78581319 24.80923299 H 110.3906972 2.80846046 24.83043412 H 113.5395231 8.25661795 24.83089096 H 112.2728963 10.40383133 24.81465753 H 110.3776501 11.51496332 24.79188095 H 107.8848119 11.49310679 24.7749322 H 105.973367 10.40567927 24.76240295 H 104.7443874 8.23635889 24.76436261 H 104.736462 6.03687519 24.77180973 H 106.0008987 3.88834159 24.79169602 H 112.2935821 3.89372033 24.83910334 H 113.5229649 6.06249824 24.84284677 C 107.7761217 10.98954479 17.70287082 C 106.5353604 10.26411302 17.69708418 C 111.8413251 10.2815706 17.73710957 C 110.5908816 10.99026045 17.7247796 C 110.5856705 3.28889654 20.228899 C 111.80228 4.00014871 20.23524012 C 106.5439886 3.95495055 17.72136045 C 107.7941738 3.24588599 17.73370692 C 105.1253908 7.82806429 17.69649839 C 105.1344628 6.39081349 17.70252409 C 113.2595434 6.40834155 17.7639479 C 113.2506206 7.84563085 17.75862011 C 112.3271549 9.77063769 18.97202448 C 111.7952101 10.27209034 20.21095478 C 110.5699577 10.96814589 20.19776329 C 109.8910861 11.17715403 18.94676979 C 108.4618594 11.16512445 18.93618536 C 107.761237 10.96753937 20.17679014 C 106.54459 10.25656878 20.16993457 C 106.0230527 9.76302917 18.92350306 C 105.3175637 8.51998833 18.92378111 C 105.1389927 7.82499353 20.17027443 C 105.1468994 6.41583691 20.17519034 C 105.3137211 5.70701759 18.93457655 C 106.0393018 4.47554969 18.94465988 C 106.5519956 3.98409428 20.19553576 C 107.7768968 3.28740249 20.20666484 C 108.4750312 3.06859782 18.96789445 C 109.9043724 3.08109768 18.97912708 C 110.6085858 3.24713704 17.75489369 C 111.8493144 3.97279286 17.76243922 C 112.3428593 4.4835666 18.99276379 C 113.0488095 5.72648564 18.99385136 C 113.2087293 6.43148269 20.23762192 C 113.2009362 7.84067897 20.23136636 C 113.0528083 8.53923287 18.98249588 C 106.0546218 4.46804325 16.47650596 C 105.3339747 5.69345264 16.46712466 C 109.9203729 3.0715933 16.51072186 C 108.4987875 3.06185021 16.499856 C 112.3703701 9.75652519 14.02740123 C 113.0987995 8.52045925 14.03766139 C 108.4833208 11.15507739 16.46813011 C 109.9049033 11.16466572 16.47921032 C 105.3343649 8.51329708 16.45607131 C 106.0390768 9.74800621 16.45631881 C 113.0690363 5.713519 16.52565363 C 112.364245 4.47894675 16.5249661 C 110.6294541 3.24700125 15.27344773 C 109.9463555 3.05906345 14.0340331 C 108.5116084 3.04949705 14.02269643 C 107.8115752 3.24756 15.25172899 C 106.5696977 3.94887978 15.2398076 C 106.0709498 4.4507892 13.99969907 C 105.341904 5.6865344 13.99021535 C 105.1578025 6.38684627 15.22124003 C 105.1471995 7.81304979 15.21574076 C 105.3415937 8.50044053 13.97976276 C 106.0538011 9.74603544 13.97974719 C 106.5616772 10.24996838 15.2158513 C 107.7928512 10.96996929 15.22188812 C 108.4946134 11.14801116 13.99157677 C 109.929327 11.15791041 14.00262718 C 110.6109902 10.96930055 15.2433563 C 111.8527976 10.26797686 15.25576819 C 112.3493618 9.75845686 16.50395617 C 113.0696694 8.53288544 16.51467501 C 113.2642729 7.82983963 15.27677894 C 113.2747194 6.40369497 15.28232049 C 113.0987043 5.70703645 14.04864055 C 112.3868153 4.46134341 14.04809451 C 111.8605385 3.967186 15.28052704 C 113.3224798 6.38044377 10.33013445 C 113.3133332 7.81518342 10.32430743 C 110.6685865 3.22459122 10.32422276 C 111.9095128 3.94480186 10.32981563 C 105.1620432 7.80399234 12.74611193 C 105.1725659 6.37701722 12.75104223 C 107.8300283 10.95013644 10.27234844 C 106.5886167 10.23066856 10.26510511 C 111.8986195 10.24980384 10.30627803 C 110.6485967 10.95387086 10.29433385 C 106.6007622 3.9339707 10.28820902 C 107.8503128 3.22884318 10.30075556 C 109.9588862 3.05829984 11.55787279 C 110.6485491 3.23988745 12.80371999 C 111.8814045 3.95856636 12.81019759 C 112.4057061 4.4599085 11.57149398 C 113.1116291 5.69476389 11.57129632 C 113.2961012 6.39377873 12.81187628 C 113.2858593 7.82066845 12.80607817 C 113.1118872 8.51247105 11.56055259 C 112.3886573 9.73717395 11.55120117 C 111.8719837 10.25624289 12.78608283 C 110.6290313 10.95709152 12.77360083 C 109.9420207 11.13915645 11.52699899 C 108.5197105 11.12864133 11.51585625 C 107.8111085 10.95717278 12.75227683 C 106.5781633 10.23873454 12.74571617 C 106.0722917 9.72759711 11.50357789 C 105.3645186 8.49381245 11.50349713 C 105.1687245 7.79893334 10.26548055 C 105.1789742 6.36421538 10.27009803 C 105.3650186 5.67598152 11.51354035 C 106.0902528 4.45239825 11.52288167 C 106.5879488 3.94222535 12.76941207 C 107.8308109 3.24105844 12.78127084 C 108.5364846 3.05003425 11.54633107 C 109.9877683 11.0995301 6.57378731 C 108.5589568 11.07782823 6.56264091 C 113.1283817 8.48048447 6.60045818 C 112.412839 9.71765078 6.59312755 C 108.5510774 3.03751081 9.07729243 C 109.9836964 3.04260548 9.08894881 C 105.4079957 5.67671841 6.5527246 C 106.1499366 4.45507894 6.56412793 C 106.1286897 9.69222913 6.54688897 C 105.3991855 8.46289557 6.54329038 C 112.4259288 4.44435327 6.61301075 C 113.128855 5.68858932 6.61012726 C 113.3133091 7.79488452 7.85218757 C 113.14142 8.50258692 9.08974229 C 112.4138671 9.73654986 9.08117522 C 111.90571 10.23549078 7.8364352 C 110.672254 10.92768792 7.82663832 C 109.9671449 11.13634941 9.05870974 C 108.534668 11.12120924 9.04676271 C 107.850369 10.91516012 7.80310555 C 106.6257927 10.20694004 7.79540779 C 106.0843086 9.72497575 9.03383292 C 105.3678868 8.48443778 9.03268133 C 105.1919572 7.78163189 7.79407276 C 105.2047014 6.36742816 7.79907666 C 105.3688465 5.66895848 9.04268047 C 106.1048651 4.43994638 9.05196256 C 106.6378381 3.94162116 7.81699792 C 107.8698723 3.24643522 7.8315231 C 108.5760169 3.0636958 6.59248584 C 110.0050705 3.05472778 6.60364643 C 110.6910113 3.22948108 7.85539016 C 111.9139627 3.94022899 7.86001985 C 112.4313737 4.44045883 9.10151624 C 113.1394305 5.68574837 9.09980056 C 113.3226923 6.38041612 7.85711235 C 104.9100586 7.77286056 2.87237595 C 104.9155141 6.34908984 2.88196131 C 107.744792 11.13610312 2.90332171 C 106.541499 10.44498246 2.89559073 C 113.2817003 6.36142499 5.37669789 C 113.2720886 7.79408499 5.3714504 C 110.8829953 2.91977953 2.95390368 C 112.1018048 3.63007841 2.9599779 C 106.5673526 3.67983792 2.91527148 C 107.763558 2.97502036 2.93335938 C 112.094298 10.50303245 2.93133785 C 110.8713384 11.21037956 2.92695392 C 108.6086331 11.03891119 4.08346692 C 107.9080247 10.85753597 5.32943409 C 106.668453 10.14009679 5.31942884 C 106.168186 9.64231207 4.06188678 C 105.4412566 8.46283967 4.05644434 C 105.2378249 7.78516736 5.31360238 C 105.2562485 6.35153634 5.31781292 C 105.4575548 5.66823563 4.06429117 C 106.1913968 4.49280661 4.07931449 C 106.6818351 3.99326798 5.34041156 C 107.9266547 3.28462406 5.35621218 C 108.6229317 3.0823909 4.11166019 C 110.0061358 3.05757051 4.12166576 C 110.6837714 3.24227463 5.37961045 C 111.9187394 3.96806422 5.38172123 C 112.4231335 4.46169421 4.12473804 C 113.0994552 5.67056953 4.12323848 C 113.6271979 6.3728034 2.94595243 C 113.6291078 7.76736633 2.94463139 C 113.0993444 8.47670743 4.11265784 C 112.4187216 9.68325826 4.10678151 C 111.9154905 10.19123428 5.35918086 C 110.6660404 10.89241199 5.35028917 C 109.9918802 11.07240301 4.09073297 C 101.9190021 -0.05615408 0.66060808 C 101.9649607 1.36444198 0.66701115 C 101.869355 -4.33930977 0.51270047 C 101.882397 -2.91991447 0.55767805 C 101.9827738 12.72159039 0.49286614 C 101.9213035 14.14260559 0.49443495 C 102.1710758 8.45725795 0.45528656 C 102.1028494 9.87505631 0.50257852 C 102.0709794 4.20871336 0.63359295 C 102.1509482 5.62216499 0.52249002 C 101.8429264 17.0113442 0.45641538 C 101.7801616 18.42420306 0.48400134 C 100.6366773 -5.01253926 0.48278566 C 99.43715469 -4.30193125 0.48190026 C 99.44561823 -2.90753918 0.49752907 C 100.6581959 -2.19934685 0.52827117 C 100.6860089 -0.73444261 0.51737347 C 99.51046785 0.02333483 0.34453936 C 99.56272941 1.40655161 0.26143586 C 100.7880773 2.08927822 0.39104693 C 100.9024427 3.53168234 0.21469616 C 99.86600512 4.2404451 -0.42435897 C 99.97737858 5.60213126 -0.61191881 C 101.096701 6.30622106 -0.11726614 C 101.1251251 7.75662428 -0.18151469 C 100.0647774 8.45165717 -0.80210164 C 99.97002111 9.82313782 -0.69665528 C 100.9644355 10.54342619 -0.00578761 C 100.8324945 11.98687389 0.14771322 C 99.60923969 12.65801615 -0.05428353 C 99.53661117 14.03875411 0.03632876 C 100.6908917 14.80842869 0.28985814 C 100.6444174 16.27172933 0.33173073 C 99.41406366 16.96529967 0.25002312 C 99.37214444 18.35062688 0.28351002 C 100.5653139 19.08658901 0.39860267 C 105.5921685 -2.20092721 0.71326984 C 105.6033647 -0.80255716 0.91319179 C 105.5832902 -6.45957768 0.31764271 C 105.5933588 -5.05734324 0.37990586 C 105.4738119 10.76762992 1.95954144 C 105.5628243 12.11016701 1.49234765 C 105.5772468 2.00203472 1.53586953 C 105.49097 3.34626886 1.99748658 C 105.5850515 14.92275054 0.88415306 C 105.5662171 16.32853632 0.71402812 C 104.3783911 -7.16270085 0.34425792 C 103.1669452 -6.47780374 0.41613583 C 103.1382826 -5.07373226 0.47769061 C 104.3638691 -4.35756665 0.48709533 C 104.3659397 -2.91116748 0.61376023 C 103.1449619 -2.20738208 0.64223491 C 103.1595639 -0.79301515 0.75382715 C 104.3779834 -0.09851152 0.92320981 C 104.3901661 1.33530882 1.12537863 C 103.2016087 2.06285465 0.96872472 C 103.2257027 3.47989747 1.12473356 C 104.3376503 4.14266538 1.70146277 C 104.2233774 5.60146089 1.89544925 C 103.2538462 6.33394602 1.15170314 C 103.254017 7.76228754 1.13431647 C 104.2154213 8.50788983 1.87634297 C 104.330085 9.96463966 1.65270366 C 103.2346717 10.61537928 1.02740137 C 103.2091917 12.03148256 0.85528473 C 104.3841962 12.7713559 1.05089997 C 104.367501 14.20883751 0.85364768 C 103.1459341 14.89450107 0.65461415 C 103.1259841 16.31183656 0.56947559 C 104.3414366 17.0008934 0.58982022 C 109.3015578 -0.05693158 1.20332646 C 109.3088982 1.24477768 1.77623498 C 109.2621788 -4.21042081 0.00513798 C 109.2812262 -2.84080222 0.36126628 C 109.28577 12.86442037 1.75158472 C 109.2717354 14.1708401 1.19844429 C 109.2648102 16.99933949 0.50562297 C 109.2750005 18.39401441 0.36143183 C 108.0543329 -4.92599542 0.0339509 C 106.848639 -4.29978644 0.33511494 C 106.8476691 -2.89729213 0.57628102 C 108.0632056 -2.17325086 0.63884418 C 108.0728238 -0.7624205 0.9880947 C 106.8485669 -0.09124032 1.12592785 C 106.8364277 1.27376818 1.54458041 C 108.0335371 1.86348957 2.02869457 C 108.0125082 12.2487303 2.00372151 C 106.8179253 12.84421746 1.51743752 C 106.8284914 14.21006809 1.11030923 C 108.049852 14.88657467 0.99636253 C 108.0441469 16.31248666 0.70509899 C 106.8337788 17.04811896 0.64728661 C 106.8687767 18.44726137 0.49694176 C 108.0808141 19.11751872 0.37170727 C 112.9613193 -2.07951767 0.2288478 C 112.9688435 -0.7124229 0.5851549 C 112.893122 -6.17221949 -1.05280452 C 112.930216 -4.858508 -0.56674825 C 113.1280979 10.78959101 1.99009277 C 113.0081039 12.0605067 1.36345544 C 113.0317646 2.04863673 1.43626792 C 113.1414162 3.33870791 2.02208252 C 112.9116431 14.7792009 0.39654738 C 112.8792946 16.12724794 -0.02856646 C 111.6763815 -6.8394175 -1.21400895 C 110.4901257 -6.20446218 -0.86697685 C 110.4981959 -4.88157662 -0.38212077 C 111.719787 -4.17713848 -0.26841899 C 111.7280729 -2.78027635 0.13814414 C 110.5278078 -2.10664958 0.44084764 C 110.5352418 -0.73647508 0.84931676 C 111.7583187 -0.0358277 0.91612354 C 111.787087 1.32457697 1.42334838 C 110.6201497 1.86646559 2.01992747 C 110.6016173 12.24265947 1.97670954 C 111.760197 12.77246937 1.3524066 C 111.7210253 14.12539573 0.81955502 C 110.5030937 14.83960526 0.82296443 C 110.4950646 16.21163894 0.44119151 C 111.6628638 16.82094458 -0.00210451 C 116.6733486 -0.00462927 0.49724939 C 116.6711233 1.3886159 0.70098641 C 116.6448936 -4.22853284 -0.21988963 C 116.6578692 -2.84032583 0.04176912 C 116.631626 12.73028897 0.56457594 C 116.613912 14.10309323 0.24664411 C 116.6769483 8.49868683 1.02251352 C 116.6677182 9.89827978 0.95613892 C 116.6734557 4.23685715 0.96182568 C 116.6770915 5.63708709 1.01451306 C 116.544434 16.87858064 -0.52435258 C 116.4815864 18.19477333 -0.99950081 C 115.4089366 -4.86446934 -0.43576369 C 114.2041293 -4.17320889 -0.34362646 C 114.2024974 -2.79117738 0.00131782 C 115.4338507 -2.1214551 0.15582082 C 115.433936 -0.70027346 0.43836614 C 114.2270794 -0.00498871 0.65584114 C 114.2379592 1.38485728 0.98429219 C 115.4560994 2.09016246 0.97082734 C 115.4622551 3.51736154 1.24292387 C 114.331155 4.16762604 1.78670529 C 114.4336308 5.59606083 2.02283465 C 115.5142481 6.33770904 1.47896785 C 115.513059 7.79421285 1.47674439 C 114.4287892 8.53910522 2.0096753 C 114.3234116 9.96289277 1.76162341 C 115.4485932 10.61306315 1.206875 C 115.4306533 12.02813897 0.87698429 C 114.2016515 12.71694918 0.86373525 C 114.1759348 14.0806335 0.45206093 C 115.3666482 14.77448146 0.14892571 C 115.340913 16.16659809 -0.26548335 C 114.1001808 16.82550839 -0.42299205 C 114.0689184 18.14501761 -0.91656981 C 115.2485723 18.81928418 -1.20891995 C 120.3556579 -2.1453033 0.23907572 C 120.3626951 -0.77329762 0.35769895 C 120.3166682 -6.42621302 -0.26584794 C 120.3296257 -5.05715386 -0.06406276 C 120.3297747 10.64125547 0.38551397 C 120.3320744 12.01424217 0.34599221 C 120.2700921 6.392413 0.08675122 C 120.2768023 7.7608172 0.11856975 C 120.345135 2.14439257 0.28045354 C 120.3217382 3.51500112 0.25028053 C 120.2931701 14.92022067 0.09463504 C 120.2612957 16.28259485 -0.1749537 C 119.0939303 -7.09501569 -0.47331257 C 117.9074663 -6.38252454 -0.46546755 C 117.8987382 -4.98093343 -0.25546815 C 119.126077 -4.30846003 -0.06205251 C 119.1359987 -2.85963643 0.12727082 C 117.9215797 -2.14734198 0.18469542 C 117.9220157 -0.72967717 0.35679912 C 119.1493236 -0.04000091 0.39547609 C 119.1396022 1.41184062 0.44703959 C 117.9246692 2.10225541 0.61652877 C 117.9029638 3.52869205 0.65924786 C 119.1028678 4.22563087 0.42936434 C 119.0838134 5.67112387 0.39582731 C 117.8906721 6.35698295 0.68801199 C 117.8950301 7.78347265 0.70526048 C 119.0925197 8.47547598 0.44771519 C 119.1111313 9.92132882 0.50300631 C 117.8964783 10.61328944 0.66634385 C 117.901144 12.03463725 0.55423353 C 119.1097215 12.73430273 0.38261208 C 119.0977757 14.17867449 0.18410455 C 117.8515529 14.8355922 0.03904115 C 117.8321465 16.21915349 -0.28996264 C 119.0370486 16.92633266 -0.38297708 H 102.7033404 18.99890984 0.57863891 H 100.6136556 -6.10368131 0.45854727 H 98.418972 18.87424009 0.22280003 H 100.5287171 20.174791 0.42314107 H 106.523234 -7.00977758 0.25232297 H 104.3851173 -8.25192934 0.30523736 H 102.2314857 -7.04067103 0.42430548 H 104.3403337 18.09213094 0.4971014 H 110.2209959 18.92513879 0.24179236 H 108.0645141 -5.99745449 -0.19270771 H 105.9347817 19.01236035 0.47782608 H 108.1002732 20.20251239 0.27317024 H 113.8216238 -6.6850396 -1.31118252 H 111.6613839 -7.85616629 -1.60540445 H 109.5421351 -6.73506105 -0.97649864 H 111.639718 17.86899271 -0.32275652 H 117.4010819 18.74275502 -1.21376775 H 115.4007291 -5.9335562 -0.67468388 H 113.1099198 18.64353712 -1.06992406 H 115.2163278 19.83774029 -1.5956541 H 121.2465366 -6.99334596 -0.26516886 H 119.0904221 -8.17175641 -0.63636729 H 116.9608578 -6.90428415 -0.61980932 H 119.0284074 17.99245409 -0.61702207 H 98.48504169 16.39874589 0.16366048 H 98.57579949 14.53911468 -0.10413129 H 98.70877962 12.08342253 -0.27728556 H 99.13045227 10.35163557 -1.1507103 H 99.30061186 7.89476243 -1.35120634 H 99.18173926 6.14455885 -1.12961262 H 98.98171257 3.70907332 -0.78053844 H 98.6438304 1.97173361 0.09705999 H 98.54810402 -0.4858565 0.25836048 H 98.49868602 -2.36521501 0.48700463 H 98.48855793 -4.83875895 0.46475654 H 121.1887952 16.85211093 -0.23215665 H 121.2521242 14.41880159 0.23785755 H 121.2739792 12.56156967 0.2648937 H 121.2708635 10.08948151 0.32485244 H 121.189928 8.31508372 -0.11076066 H 121.1776991 5.84144071 -0.17275277 H 121.2464615 4.07590592 0.09172552 H 121.2868209 1.60465107 0.1595005 H 121.3117348 -0.23701418 0.42499778 H 121.2994276 -2.695719 0.22034265 H 121.2784478 -4.54187913 0.09859882 462 Figure S9, structure VII - C408H54, E(wB97X-D) = -15577.30442140 a.u. C 114.8283377 10.37030298 28.83286654 C 113.5791321 11.08696117 28.82309675 C 116.2364198 6.52518991 28.85749729 C 116.2368665 7.9654062 28.84966717 C 109.5152837 3.95606262 31.270803 C 110.7015469 3.27461519 31.28166355 C 108.1562941 7.93633154 28.81610338 C 108.156332 6.49606077 28.82209834 C 110.7912583 11.07267481 28.8119452 C 109.5428868 10.35450387 28.80903514 C 113.6014856 3.38834154 28.86089434 C 114.8494794 4.10730891 28.86182085 C 116.0875325 5.83898879 30.08444377 C 116.3721572 6.57525897 31.2876524 C 116.3725208 7.94339707 31.28367769 C 116.0729031 8.66083919 30.07150975 C 115.3519483 9.90802232 30.06195106 C 114.8570531 10.52868354 31.26214294 C 113.6704913 11.20976565 31.25616442 C 112.8969982 11.3001467 30.04490655 C 111.4563942 11.30072847 30.03835791 C 110.6735037 11.19215127 31.24078352 C 109.4870621 10.51085296 31.24121463 C 109.0176381 9.88018967 30.03483937 C 108.2947514 8.63411526 30.03772113 C 108.0022972 7.90921526 31.2458541 C 108.0023087 6.54114775 31.25494213 C 108.3102746 5.81225816 30.05180594 C 109.0306525 4.56473209 30.0603209 C 109.5645917 4.09058336 28.8403822 C 110.8135588 3.3733149 28.84828793 C 111.4852168 3.17191332 30.07784616 C 112.9258088 3.17117521 30.08344413 C 113.6988303 3.29046785 31.2913084 C 114.8845078 3.97323756 31.29560651 C 115.3640338 4.59328675 30.0875594 H 108.941024 4.09696708 32.18749245 H 111.0988515 2.84939594 32.20102334 H 116.5340257 6.01685255 32.21061937 H 116.5424856 8.50970874 32.19708384 H 115.4235054 10.3970339 32.18507603 H 113.2656273 11.64437251 32.16787421 H 111.0747037 11.61960894 32.16076405 H 108.9088897 10.38616842 32.15451323 H 107.8350772 8.47599336 32.16278994 H 107.8274165 5.98362663 32.17279928 H 113.2907956 2.86944892 32.21118503 H 115.4549421 4.10643367 32.2125341 C 106.0830852 -4.75065192 3.03665962 C 112.9195574 11.26479028 25.09614817 C 111.4828641 11.26562398 25.08962767 C 116.0866684 8.63203307 25.12238619 C 115.3677729 9.87595075 25.11283292 C 111.5101139 3.20052693 27.60117163 C 112.9195259 3.20104023 27.60773611 C 108.3398042 5.79407378 25.10308663 C 109.0583566 4.54997774 25.11175097 C 109.0498766 9.84966377 25.08655223 C 108.3270128 8.60814819 25.08895479 C 115.3759399 4.57636484 25.139345 C 116.09888 5.81795482 25.13569654 C 116.2676707 7.9493514 26.3544163 C 116.0424273 8.64176781 27.5945357 C 115.3362842 9.86145718 27.58621366 C 114.842347 10.37327367 26.33682732 C 113.603867 11.08905794 26.32789451 C 112.8936097 11.24778361 27.56825351 C 111.4842302 11.24782784 27.56283767 C 110.790986 11.06971462 26.3161125 C 109.5487917 10.3604342 26.31400618 C 109.0564282 9.83469522 27.55862226 C 108.3484528 8.61603592 27.56220703 C 108.1528242 7.91892149 26.32018112 C 108.1476384 6.48845725 26.32678246 C 108.3617936 5.80769037 27.57528602 C 109.0675634 4.58772439 27.58469184 C 109.5726438 4.06385551 26.34480291 C 110.8108366 3.34744478 26.35333038 C 111.5062775 3.16004987 25.12958647 C 112.9430142 3.15951929 25.13522515 C 113.6239247 3.36756022 26.36558975 C 114.8658696 4.07736793 26.36704798 C 115.3469112 4.61517193 27.61081016 C 116.0550376 5.83376862 27.60862117 C 116.2620827 6.51890529 26.3616952 C 110.8129703 11.05208407 21.37292697 C 109.5686434 10.34012474 21.37055541 C 114.8709611 10.35185341 21.39225742 C 113.62866 11.06757557 21.38420685 C 113.6384217 3.35659567 23.89745299 C 114.8715016 4.06407147 23.89912584 C 109.5884213 4.03781981 21.40147206 C 110.8304386 3.32177365 21.41086491 C 108.1676185 7.89906841 21.37601421 C 108.1643169 6.46549462 21.38275471 C 116.2913114 6.49088361 21.41723334 C 116.2945073 7.92454615 21.40968536 C 115.3776333 9.85757335 22.6308322 C 114.8517297 10.36387959 23.86768468 C 113.6195108 11.07283076 23.85946728 C 112.9266463 11.24642363 22.61425173 C 111.4984419 11.24895779 22.60835241 C 110.7988386 11.0568347 23.84748491 C 109.5655531 10.34984813 23.8456897 C 109.0635836 9.83123536 22.60473828 C 108.3433512 8.59803982 22.6072776 C 108.162414 7.90401023 23.85127397 C 108.1596801 6.48249901 23.85822825 C 108.3574111 5.78174483 22.6209521 C 109.0705475 4.54439624 22.63028637 C 109.5854674 4.04981714 23.87619464 C 110.8173152 3.34029681 23.88531202 C 111.5216913 3.15464111 22.6483318 C 112.9499137 3.15221303 22.65441386 C 113.6465511 3.33715373 21.42339377 C 114.8907481 4.04958155 21.42426928 C 115.384645 4.57078875 22.65764248 C 116.1047563 5.80414658 22.65387359 C 116.274676 6.5101537 23.89272049 C 116.2775757 7.93169739 23.88577098 C 116.0907673 8.62014643 22.63969401 C 109.0827269 4.53581087 20.15951031 C 108.3692343 5.77067167 20.14935126 C 112.9595539 3.14244556 20.18459717 C 111.5333109 3.14468959 20.17808214 C 115.3983692 9.83241701 17.68095019 C 116.1147558 8.59188438 17.68800516 C 111.5107003 11.2346511 20.13782922 C 112.936957 11.23250297 20.14335728 C 108.3558622 8.58678456 20.13591362 C 109.0744995 9.81871097 20.13360818 C 116.1140357 5.79104787 20.18234815 C 115.3957976 4.55891808 20.1865448 C 113.6593149 3.33045698 18.9471294 C 112.9737509 3.12571218 17.70898914 C 111.5413658 3.12885272 17.70229261 C 110.8403885 3.31613765 18.93468776 C 109.6055263 4.02891676 18.92426681 C 109.093237 4.5206926 17.68204096 C 108.37649 5.76069232 17.67095014 C 108.1792769 6.4577784 18.90475207 C 108.1826502 7.88362031 18.89783448 C 108.362091 8.57434826 17.65760486 C 109.0831341 9.81197913 17.65599919 C 109.5838726 10.3270374 18.89341472 C 110.821959 11.03446126 18.89615334 C 111.5178642 11.22662738 17.66138462 C 112.9503141 11.22381003 17.66676067 C 113.6404499 11.04912302 18.90722469 C 114.8753707 10.33624968 18.91415407 C 115.3871914 9.84175193 20.15924674 C 116.1003861 8.60668427 20.16725637 C 116.3009952 7.90746002 18.93079166 C 116.2979261 6.48159087 18.93831128 C 116.1293113 5.77859534 17.70351009 C 115.4087703 4.54052057 17.70907076 C 114.8972766 4.03804986 18.94733823 C 116.3165624 6.44988246 13.98015226 C 116.3163556 7.88312315 13.97275829 C 113.6834741 3.28672432 13.99960481 C 114.9254236 4.00158126 13.99671768 C 108.1924395 7.87404154 16.42406294 C 108.189791 6.44451676 16.43135768 C 110.8411054 11.0240254 13.94684796 C 109.5994696 10.30927089 13.94165365 C 114.8991451 10.31675137 13.96125958 C 113.6601843 11.03676261 13.95811301 C 109.6251556 4.00108794 13.97253197 C 110.8637215 3.28118445 13.98714243 C 112.9807964 3.11254948 15.23762431 C 113.6705416 3.31250888 16.47682264 C 114.9115525 4.02222197 16.47608727 C 115.4178839 4.53165787 15.23464611 C 116.1310887 5.76298506 15.22712548 C 116.308827 6.46620125 16.46389178 C 116.3112536 7.89579803 16.45653763 C 116.1143929 8.58004287 15.2112951 C 115.4044447 9.81326566 15.20575927 C 114.8872652 10.32415842 16.44158279 C 113.6498721 11.04019187 16.43628192 C 112.9550644 11.2105515 15.19453647 C 111.5320611 11.21376583 15.18932005 C 110.8320519 11.02680993 16.42502032 C 109.5909477 10.31727396 16.42151692 C 109.0952388 9.79465191 15.18159636 C 108.3802658 8.56438291 15.18196051 C 108.2030186 7.8640786 13.94156018 C 108.2027061 6.43177906 13.94892581 C 108.3968801 5.74743903 15.19542562 C 109.1079276 4.515126 15.20776583 C 109.6150174 4.01649438 16.45226433 C 110.8521968 3.30033509 16.46456178 C 111.5579532 3.11759759 15.2309449 C 112.9777837 11.19601038 10.24284995 C 111.5507186 11.19327139 10.23943945 C 116.0826455 8.53806614 10.24585377 C 115.3855045 9.78353192 10.2443408 C 111.5651057 3.08965006 12.76304603 C 112.9992999 3.07894467 12.77036651 C 108.4518966 5.73702218 10.22967479 C 109.1680931 4.50297222 10.24855801 C 109.1455828 9.76327464 10.22204021 C 108.4333387 8.52697269 10.21682972 C 115.4081666 4.49900646 10.2732647 C 116.1007716 5.74697955 10.2618533 C 116.2927003 7.86015165 11.49916937 C 116.121675 8.56493557 12.73623204 C 115.4130871 9.81174749 12.73297703 C 114.8890028 10.30232761 11.49258516 C 113.6699418 11.02161882 11.49154793 C 112.9700234 11.21557185 12.72553353 C 111.5357929 11.21854896 12.72068638 C 110.8509443 11.00304455 11.48119592 C 109.6271495 10.2911182 11.47285201 C 109.1055543 9.79162266 12.70886088 C 108.3858828 8.55112646 12.70749539 C 108.236269 7.8427744 11.46960949 C 108.2357516 6.42752944 11.4763081 C 108.4057997 5.73735503 12.72056841 C 109.1206309 4.49415237 12.73577241 C 109.6587799 3.99685421 11.50479531 C 110.8775838 3.27724444 11.52188255 C 111.5822579 3.08585653 10.28286773 C 113.0092858 3.07272492 10.28842426 C 113.6973756 3.27466905 11.53463321 C 114.9212006 3.98567138 11.52790319 C 115.4293818 4.50481697 12.76204915 C 116.1423952 5.74918855 12.75285475 C 116.2931562 6.44487992 11.50709228 C 108.0413393 7.82428948 6.53129744 C 108.0542658 6.39597064 6.5353083 C 110.7268997 11.2935699 6.58587453 C 109.554315 10.55742123 6.57680274 C 116.2259187 6.42096836 9.02254794 C 116.2262493 7.85551615 9.01562637 C 113.8687691 2.91755337 6.63573915 C 115.0715672 3.65790107 6.62572432 C 109.5932423 3.67320959 6.61652273 C 110.7698392 2.94401882 6.62944925 C 115.0476608 10.58523579 6.59237645 C 113.8330765 11.30952426 6.58717392 C 111.5820064 11.20373601 7.76442454 C 110.891435 10.98235079 9.00598128 C 109.6569968 10.24894527 8.99577513 C 109.1719489 9.74286092 7.74080714 C 108.4657861 8.53756175 7.73771951 C 108.2855118 7.8433112 8.98217398 C 108.2862318 6.40179334 8.98974919 C 108.4884119 5.69920693 7.7514751 C 109.2042153 4.49961772 7.76608331 C 109.6949022 4.01658098 9.02742112 C 110.9228953 3.27322432 9.04870244 C 111.6211186 3.04804876 7.81179731 C 113.0067243 3.03969936 7.81126447 C 113.6823573 3.26354196 9.05806841 C 114.9136864 3.99926301 9.04781166 C 115.3928515 4.50228343 7.78588568 C 116.0550693 5.72348017 7.77314498 C 116.5786792 6.42823203 6.59792049 C 116.5702518 7.82511152 6.58777945 C 116.040466 8.53732848 7.75926091 C 115.3679662 9.75238462 7.75716404 C 114.8757696 10.25726214 9.01226933 C 113.6501956 11.00220144 9.0148786 C 112.9688765 11.20075797 7.76521683 C 108.560803 -1.98913653 3.80284878 C 108.5880882 -0.61162692 4.14978891 C 108.4676341 -6.19771052 3.01784595 C 108.5136096 -4.79812261 3.22015522 C 108.5330068 10.83482003 5.58662454 C 108.5604562 12.12638552 5.00422511 C 108.6013882 2.0688427 5.08680174 C 108.5736033 3.380066 5.6262325 C 108.5637145 14.7666168 3.93454637 C 108.5401587 16.11266895 3.49418542 C 107.2605252 -6.85202197 2.8280176 C 106.058302 -6.12152106 2.83305961 C 107.3053018 -4.06719009 3.24030608 C 107.3340761 -2.62619773 3.49622203 C 106.1556445 -1.85555382 3.46092667 C 106.1837406 -0.50199493 3.75509937 C 107.3876959 0.13085433 4.12139973 C 107.416447 1.53690746 4.51070055 C 106.2912824 2.35842754 4.35900391 C 106.3521789 3.70718336 4.70005676 C 107.5077384 4.2373157 5.29106537 C 107.6290655 5.70078548 5.39224775 C 107.2860297 6.40328419 4.22122462 C 107.275446 7.7870647 4.21793594 C 107.6041892 8.50478395 5.38410323 C 107.4674193 9.96472274 5.27146648 C 106.3073424 10.48013208 4.68224982 C 106.2490712 11.81798221 4.29301213 C 107.3801385 12.63578089 4.39675118 C 107.3601931 14.01524689 3.91025954 C 106.1764003 14.60313714 3.44243393 C 106.1648309 15.92964712 3.00705466 C 107.3361908 16.6791794 3.035265 C 112.282044 -0.0159509 4.77506015 C 112.2964502 1.25552288 5.41725983 C 112.2324726 -4.12012408 3.43153985 C 112.2554149 -2.75691838 3.81936533 C 112.2538735 12.95621187 5.34968497 C 112.2368083 14.21716798 4.69529302 C 112.2022762 16.97981766 3.76864137 C 112.1716522 18.34694418 3.45608462 C 111.0051762 -4.77402455 3.26067944 C 109.7899833 -4.10372163 3.41356092 C 109.8067347 -2.7236426 3.74884022 C 111.036572 -2.06117363 3.99555633 C 111.0574806 -0.67816738 4.44423311 C 109.8394962 0.01030151 4.55486677 C 109.8418956 1.31626496 5.11334607 C 111.0248032 1.86163671 5.68514911 C 110.9799857 12.35142293 5.61251756 C 109.8022904 12.87872614 5.01443559 C 109.8028345 14.16813011 4.41246546 C 111.0158168 14.86432639 4.31828395 C 110.996466 16.24399116 3.85333524 C 109.7786227 16.88790881 3.51552306 C 109.7766484 18.25853082 3.19697278 C 110.9618553 18.98686847 3.18393552 C 115.9519747 -2.05056323 3.89689765 C 115.9584188 -0.68068213 4.24734073 C 115.9025908 -6.18999616 2.76825179 C 115.929863 -4.84857028 3.17639501 C 116.0864848 10.86408589 5.65193872 C 115.9793834 12.15127555 5.05784263 C 116.0116211 2.08358218 5.09964146 C 116.1112926 3.37515412 5.68726469 C 115.9160531 14.9099454 4.21103017 C 115.8961566 16.27985339 3.86450703 C 114.68944 -6.85419004 2.57984625 C 113.4920067 -6.18372189 2.80327574 C 113.4870095 -4.83431738 3.2047471 C 114.7122579 -4.14695694 3.3826757 C 114.718469 -2.74347396 3.76762296 C 113.510823 -2.05778177 4.01234917 C 113.5211437 -0.69757015 4.44684059 C 114.7457684 -0.00471807 4.55925035 C 114.7723039 1.35163664 5.08291952 C 113.6038219 1.87582368 5.68703702 C 113.5658741 12.34482359 5.63538299 C 114.7352684 12.87144811 5.03290194 C 114.7057823 14.22684443 4.51114052 C 113.475149 14.90829738 4.39322066 C 113.4647901 16.269867 3.9754012 C 114.6631063 16.93299378 3.73669934 C 119.6563522 0.04664869 4.15366136 C 119.6467239 1.44034413 4.36074818 C 119.6457436 -4.18832884 3.47896566 C 119.6531421 -2.79445568 3.71297426 C 119.6123612 12.81746593 4.31392736 C 119.6132742 14.2107449 4.09535145 C 119.6193209 8.5628751 4.65529015 C 119.616924 9.96411397 4.59794381 C 119.6331826 4.29437432 4.62622431 C 119.6281666 5.69587458 4.6702571 C 119.5844463 17.05857841 3.62320524 C 119.5435014 18.4316814 3.34891666 C 118.4112287 -4.83892008 3.30540226 C 117.2013245 -4.15425774 3.39094807 C 117.1970576 -2.76367232 3.69881337 C 118.4258421 -2.08342884 3.8352679 C 118.4216925 -0.65843096 4.1046081 C 117.2133558 0.03272149 4.3227549 C 117.2181677 1.42425425 4.64784235 C 118.4305346 2.13865778 4.63354358 C 118.4258334 3.56712213 4.90490818 C 117.2924498 4.21769953 5.44461502 C 117.3846018 5.65022579 5.6708506 C 118.4618334 6.39861375 5.12785367 C 118.4596171 7.85770142 5.12236056 C 117.3771439 8.60165539 5.66207018 C 117.276539 10.03101114 5.42110207 C 118.4064088 10.68388281 4.87632764 C 118.4046682 12.11231322 4.59643261 C 117.1862916 12.81855223 4.60902841 C 117.1766158 14.20625274 4.28299149 C 118.3771854 14.90873392 4.05293438 C 118.369821 16.33548263 3.7780318 C 117.1383362 17.02082098 3.66276047 C 117.1306956 18.40121324 3.37949611 C 118.3218949 19.09917215 3.22351382 C 123.3487504 -2.06478631 3.796926 C 123.3475376 -0.6949323 3.9350389 C 123.339152 -6.34556398 3.31092192 C 123.3438479 -4.97207498 3.48087507 C 123.2650141 10.68746452 3.8960523 C 123.2865816 12.05938211 3.9043924 C 123.2133607 6.45174225 3.71333606 C 123.2078975 7.81927746 3.70031978 C 123.3193984 2.21669219 3.96757685 C 123.2904844 3.58666003 3.95250562 C 123.302853 14.96808144 3.88289114 C 123.294502 16.34989897 3.74587528 C 122.115923 -7.03463897 3.1915481 C 120.9219481 -6.33624372 3.24269834 C 120.9054098 -4.92969404 3.41601161 C 122.1318512 -4.2393525 3.5384048 C 122.1323743 -2.78932607 3.72057796 C 120.9138305 -2.08820977 3.81710627 C 120.9071306 -0.67066778 3.99486459 C 122.1299534 0.02755488 4.01987155 C 122.1136015 1.47752573 4.10432733 C 120.8959467 2.16146173 4.27999514 C 120.8661739 3.58795534 4.33152776 C 122.0640702 4.28987809 4.11063017 C 122.0335126 5.73355648 4.0516803 C 120.8369393 6.41806395 4.33265651 C 120.8324616 7.84507389 4.32242347 C 122.0230347 8.53398507 4.02858349 C 122.0456416 9.97940582 4.06891646 C 120.8441006 10.67684798 4.29109275 C 120.8674532 12.10236687 4.23107373 C 122.0800708 12.79214249 4.04707641 C 122.0935917 14.24712846 3.95974595 C 120.8591878 14.9391027 3.92592881 C 120.8616713 16.3498422 3.74115086 C 122.0790097 17.03690116 3.66358089 H 109.3978035 -6.76928893 3.01757833 H 107.2366042 -7.93025805 2.67663576 H 105.1118421 -6.63850557 2.68074016 H 107.3202219 17.7166728 2.6955533 H 113.1002433 18.92031709 3.42152257 H 111.0000295 -5.83595867 2.98964371 H 108.8349096 18.75804804 2.96030395 H 110.9483599 20.05175557 2.95324835 H 116.8374551 -6.72582078 2.59212396 H 114.6830293 -7.89564038 2.25908966 H 112.5456098 -6.7099471 2.66211577 H 114.6489575 17.98848741 3.43968343 H 120.472336 18.99308604 3.22849662 H 118.4074988 -5.91494116 3.09742107 H 116.1797027 18.92938031 3.28499794 H 118.3071851 20.16664708 3.00498429 H 124.275764 -6.89998574 3.26989057 H 122.1180589 -8.11589799 3.06104678 H 119.9758688 -6.8736966 3.15218238 H 122.0879502 18.12130759 3.53756204 H 124.2327596 16.90218104 3.69587428 H 124.2543274 14.43536011 3.93209363 H 124.2304047 12.59640674 3.78525687 H 124.1930936 10.12679974 3.75772477 H 124.1135873 8.37356222 3.44091762 H 124.1239966 5.90025038 3.46614529 H 124.2157622 4.15331568 3.81974049 H 124.2657456 1.68212933 3.85767084 H 124.2940685 -0.15129875 3.9804759 H 124.2962775 -2.60571327 3.738049 H 124.2932171 -4.44045287 3.57421634 H 105.2378269 16.37610425 2.6479373 H 105.2507269 14.0249347 3.42103467 H 105.3206013 12.21421995 3.87708155 H 105.443689 9.83321485 4.52220374 H 107.0114238 8.32387519 3.30368743 H 107.0339626 5.85725397 3.31036764 H 105.4928696 4.35222709 4.51003091 H 105.3666108 1.94933512 3.94619458 H 105.2584611 0.07684922 3.71760699 H 105.2068256 -2.33146555 3.20232677 H 105.1471581 -4.18852762 3.04606671 458 Figure S9, structure VIII - C408H50, E(wB97X-D) = -15574.82041510 a.u. C 112.9808178 3.06868313 34.98813181 C 111.6125505 3.06115505 34.98888462 C 116.2515729 5.7576154 34.98129781 C 115.5767573 4.56725589 34.9873399 C 111.5494506 11.2663478 32.52044753 C 112.9895853 11.27372353 32.5216751 C 108.315552 8.73498641 34.95845563 C 108.9910723 9.9250385 34.9560177 C 109.0176284 4.55992872 34.97804021 C 108.3238131 5.73928347 34.97457388 C 115.5495792 9.93612747 34.96232411 C 116.2419849 8.75584711 34.97118501 C 116.3611692 6.53172455 33.7733811 C 116.1453025 5.85463202 32.55150452 C 115.4336167 4.60248791 32.55440706 C 114.9545634 4.08522141 33.78158404 C 113.7112167 3.35695615 33.78246978 C 113.0209417 3.206505 32.55805129 C 111.5808367 3.19933509 32.55541319 C 110.8889596 3.35760036 33.7798326 C 109.6362251 4.06971548 33.7752341 C 109.1639779 4.58902401 32.54830085 C 108.4343932 5.83055111 32.54105615 C 108.2195707 6.51079269 33.76350073 C 108.2065545 7.9517766 33.75661989 C 108.4248053 8.61812003 32.52926169 C 109.1366131 9.87013673 32.52316719 C 109.6135436 10.39769206 33.74695564 C 110.8566446 11.12673693 33.7445768 C 111.5842456 11.4254546 34.94947483 C 112.9525993 11.4326979 34.9538579 C 113.6790433 11.12640787 33.74909644 C 114.9322131 10.41481668 33.75406532 C 115.4067696 9.8843134 32.53287983 C 116.1358605 8.64228426 32.53873709 C 116.3478442 7.97268829 33.76766697 H 113.5430441 2.90982115 35.90927663 H 111.0505502 2.88702869 35.90415296 H 116.6730782 6.16786238 35.90003822 H 115.4515844 3.99492921 35.90425715 H 107.8941369 8.3315053 35.88025487 H 109.1176765 10.50317483 35.86912592 H 109.1608685 3.99658005 35.90115707 H 107.8898929 6.14042064 35.88819673 H 115.4068068 10.50897641 35.87963457 H 116.6745638 8.36317158 35.88920319 H 111.0196935 11.59238564 35.8678798 H 113.5122546 11.61345668 35.86938555 C 114.9303557 10.38499697 28.80579356 C 113.6799441 11.09207186 28.80089226 C 116.358094 6.51521828 28.82533065 C 116.3456755 7.95165941 28.81981054 C 109.6723174 4.08590261 31.29928803 C 110.8979469 3.38990448 31.30298784 C 108.2201037 7.9250301 28.80804006 C 108.2329376 6.48860046 28.81519163 C 110.8647249 11.08984362 28.79611826 C 109.625174 10.36386644 28.79858853 C 113.7130632 3.34999154 28.83405074 C 114.9524448 4.07631432 28.83357761 C 116.1587347 5.83261343 30.05604695 C 116.3239648 6.53798178 31.29750892 C 116.3121185 7.94739137 31.29108382 C 116.1553047 8.64519882 30.04382985 C 115.4258818 9.87634597 30.03729902 C 114.9008348 10.37636121 31.27835799 C 113.6749208 11.07196553 31.27248929 C 112.9884586 11.2805125 30.02639678 C 111.5574784 11.26805737 30.02469602 C 110.8657406 11.07036515 31.26900271 C 109.6492608 10.35843944 31.27020094 C 109.1203843 9.86419165 30.02790357 C 108.4165681 8.61822357 30.03348644 C 108.2488053 7.92384746 31.28075191 C 108.260935 6.5144339 31.28670642 C 108.4207389 5.80593671 30.04589687 C 109.1499505 4.57461681 30.05248108 C 109.647661 4.05505234 28.82652232 C 110.897783 3.34747891 28.83150798 C 111.586707 3.16998737 30.06029135 C 113.0176717 3.18252039 30.06236973 C 113.7069493 3.3912786 31.3064175 C 114.9233689 4.10333699 31.30482481 C 115.4547863 4.58674781 30.0594859 C 106.1389612 -4.76231115 2.95624076 C 112.9945928 11.25805357 25.08334923 C 111.5613535 11.24703072 25.08145945 C 116.1685134 8.62645866 25.10109579 C 115.4381791 9.85957165 25.09455763 C 111.5947369 3.16251435 27.59169172 C 113.0162747 3.17284809 27.59353618 C 108.4186639 5.78135212 25.10239431 C 109.148507 4.54778976 25.10902389 C 109.1217435 9.84165357 25.0847013 C 108.4129754 8.59591169 25.09002489 C 115.4647145 4.56643959 25.1174164 C 116.1737816 5.81196349 25.11370705 C 116.3455376 7.93740208 26.33797534 C 116.1553396 8.63897941 27.5754302 C 115.4324854 9.86291138 27.56858637 C 114.9293555 10.37203837 26.32415336 C 113.6840662 11.07299692 26.3189731 C 112.9856957 11.26593307 27.55783746 C 111.5642063 11.25601084 27.5555982 C 110.8666474 11.0717582 26.31436401 C 109.6338623 10.34891354 26.31643473 C 109.1215345 9.84618083 27.55929449 C 108.4190842 8.61032508 27.56434671 C 108.2245635 7.91013364 26.32616768 C 108.2384242 6.48110291 26.33297058 C 108.4257958 5.79038431 27.57717994 C 109.1481525 4.56604154 27.58332496 C 109.6539908 4.04575093 26.34459361 C 110.8992142 3.34437524 26.34937387 C 111.5918544 3.1486086 25.11726228 C 113.0251326 3.16021067 25.11961507 C 113.7167753 3.34663611 26.35260352 C 114.9493121 4.06990998 26.35178178 C 115.4587599 4.58349254 27.59130655 C 116.1615086 5.81914002 27.58753323 C 116.359124 6.50852039 26.34397542 C 110.8743299 11.04415311 21.36756749 C 109.6373085 10.32346725 21.36846422 C 114.9402253 10.34747231 21.37683894 C 113.6915266 11.04773585 21.37217332 C 113.7205247 3.34220004 23.88194344 C 114.9515901 4.06169289 23.88079306 C 109.6586136 4.02795898 21.39675716 C 110.9068627 3.32696241 21.40234225 C 108.2249615 7.88909801 21.37738554 C 108.237814 6.45757967 21.3838221 C 116.3736994 6.48615009 21.39678112 C 116.3609921 7.91765847 21.3902293 C 115.4423504 9.84341488 22.61663445 C 114.9307603 10.35872488 23.85287187 C 113.6880564 11.05775576 23.84761766 C 112.9957734 11.24078422 22.60585432 C 111.5682925 11.22898966 22.60376577 C 110.8696015 11.05443575 23.84320778 C 109.638337 10.33532961 23.84470808 C 109.1252135 9.82568576 22.60671491 C 108.418354 8.58549335 22.61135182 C 108.2278448 7.89702519 23.85450583 C 108.2403063 6.47122309 23.86095812 C 108.4232054 5.77005947 22.62382178 C 109.1520852 4.54262544 22.63056381 C 109.6593299 4.03771179 23.87303941 C 110.9018258 3.33811486 23.87784571 C 111.5982323 3.14429797 22.6399718 C 113.0257872 3.15627435 22.6421886 C 113.7242197 3.33013183 21.40704024 C 114.9610854 4.0511724 21.4052904 C 115.4689158 4.56039671 22.64023798 C 116.1759681 5.8004818 22.6357294 C 116.3627024 6.5000465 23.87296504 C 116.3503698 7.92571845 23.86664353 C 116.1713084 8.61615476 22.62312004 C 109.1547892 4.53289491 20.15720163 C 108.4240481 5.76004114 20.14984421 C 113.0307149 3.14839196 20.17067592 C 111.6024177 3.13725375 20.16844886 C 115.4550537 9.8214003 17.66572568 C 116.1873923 8.59160018 17.67043648 C 111.5722136 11.21487495 20.13168577 C 113.0005243 11.226381 20.13417843 C 108.4186512 8.57413989 20.13702371 C 109.1276656 9.81406058 20.13364119 C 116.1842019 5.78980435 20.16251539 C 115.4754689 4.54987437 20.1681848 C 113.7301503 3.32577668 18.93344042 C 113.0371249 3.13742471 17.69566133 C 111.6058631 3.12712566 17.69336078 C 110.9100277 3.32359198 18.92808361 C 109.6658911 4.02048241 18.92122663 C 109.1575886 4.52083732 17.67897062 C 108.4248782 5.75027363 17.67010393 C 108.2423394 6.44991643 18.90622291 C 108.2292628 7.87581953 18.89997204 C 108.4188969 8.56260469 17.6571118 C 109.1305256 9.8044934 17.65535354 C 109.6449081 10.30981743 18.89272642 C 110.8777425 11.02656541 18.89324809 C 111.5752696 11.20378139 17.65584524 C 113.0065854 11.21451568 17.65858246 C 113.6975444 11.02943016 18.89783415 C 114.9417975 10.33285603 18.90147489 C 115.4485868 9.83158309 20.14372979 C 116.1790373 8.60429796 20.14973627 C 116.3651482 7.90310336 18.91327076 C 116.3781595 6.47725913 18.9201304 C 116.1933533 5.77917653 17.68332342 C 115.4821641 4.53709624 17.6909609 C 114.9629088 4.0426707 18.93042873 C 116.3863858 6.44983319 13.95974044 C 116.3741059 7.88201301 13.95225004 C 113.7419529 3.28989072 13.98846948 C 114.9788285 4.01170688 13.97917723 C 108.2308187 7.86778034 16.42372058 C 108.244611 6.43718272 16.42972508 C 110.8872194 11.01526906 13.94591446 C 109.6500858 10.29403753 13.93931027 C 114.9564818 10.31440738 13.94945589 C 113.7093252 11.01860288 13.95052979 C 109.6730196 3.99526267 13.96923298 C 110.9194425 3.29039598 13.98163028 C 113.0379806 3.12607826 15.22669164 C 113.7349324 3.31073687 16.46346043 C 114.971447 4.0302021 16.45808584 C 115.485509 4.52938124 15.2173925 C 116.191095 5.76535291 15.20710267 C 116.3860036 6.46295815 16.44449751 C 116.3722466 7.89336782 16.43724531 C 116.1852506 8.5803851 15.19387069 C 115.4584137 9.8040277 15.19191203 C 114.9505727 10.32192468 16.42877968 C 113.7021915 11.02073263 16.42675574 C 113.008175 11.2024492 15.18879287 C 111.5849127 11.19195044 15.18621854 C 110.8828159 11.0191786 16.42225314 C 109.646104 10.29985386 16.41923613 C 109.1373292 9.78938674 15.18108501 C 108.4309882 8.55388546 15.18063129 C 108.2401576 7.85788289 13.93893357 C 108.2530017 6.42623191 13.9450262 C 108.4369673 5.73899487 15.19355066 C 109.164528 4.51574754 15.20504251 C 109.6669913 4.00902507 16.44842797 C 110.9151747 3.30986467 16.45732303 C 111.6146378 3.11664886 15.22422228 C 113.0220266 11.19355377 10.24426761 C 111.5956327 11.18515875 10.24145024 C 116.1393479 8.53979414 10.22290016 C 115.4314671 9.77795949 10.22964051 C 111.6145043 3.08571432 12.75841731 C 113.0494817 3.09414583 12.76065095 C 108.4958358 5.73303862 10.22289278 C 109.2143866 4.50142375 10.2440034 C 109.1860731 9.76281487 10.2185368 C 108.4847849 8.52076714 10.20894591 C 115.4563399 4.50505721 10.25579004 C 116.146175 5.75312713 10.23608411 C 116.3440214 7.85983133 11.47692304 C 116.1901956 8.56636579 12.71677867 C 115.4622328 9.80260283 12.71814936 C 114.9447154 10.30138087 11.48136757 C 113.7159038 11.00468995 11.48813316 C 113.0203107 11.21125083 12.72214699 C 111.5852809 11.19863645 12.71887751 C 110.893719 11.00202999 11.48277841 C 109.67578 10.28019131 11.47161165 C 109.143354 9.790313 12.70733737 C 108.436263 8.54195887 12.70269167 C 108.273878 7.8407643 11.4635986 C 108.2886721 6.42531037 11.47049005 C 108.4421833 5.73081188 12.71624098 C 109.1730889 4.49629258 12.73127116 C 109.6977646 3.98893839 11.50140521 C 110.9257673 3.28343649 11.51976547 C 111.6262505 3.07979054 10.28224305 C 113.0526646 3.08126674 10.28356578 C 113.7481343 3.27553634 11.52614265 C 114.9654314 3.99857682 11.51208207 C 115.4907199 4.50398721 12.74450081 C 116.194332 5.75404782 12.72983747 C 116.3570157 6.44437941 11.48364792 C 108.1065646 7.824077 6.51622819 C 108.1107088 6.39343968 6.52477801 C 110.7742734 11.3191052 6.59177311 C 109.6029391 10.57990933 6.57918903 C 116.2818289 6.42003602 8.9936093 C 116.2700549 7.85643241 8.98592774 C 113.8968328 2.89080298 6.64009515 C 115.1000574 3.63202709 6.62672038 C 109.6352543 3.65795106 6.61091939 C 110.8034478 2.91583418 6.63712363 C 115.0759763 10.60818694 6.59014583 C 113.8731442 11.34801972 6.60321083 C 111.6253316 11.21915953 7.77417292 C 110.9301028 10.99594969 9.01096564 C 109.7047727 10.24732395 8.99261639 C 109.2200265 9.7535115 7.73295822 C 108.525334 8.53948295 7.72811135 C 108.3314581 7.8442976 8.97254299 C 108.3469992 6.40183961 8.97857778 C 108.5359582 5.69623665 7.7414851 C 109.2467134 4.49162193 7.76059758 C 109.7279135 4.00307286 9.02389857 C 110.9623719 3.26992618 9.04841964 C 111.6528222 3.02459443 7.81511228 C 113.0391876 3.0248553 7.81550216 C 113.7252576 3.25586198 9.05405753 C 114.9465879 4.00937063 9.03199925 C 115.4296473 4.49625208 7.76765853 C 116.0954098 5.720189 7.74662664 C 116.585984 6.42678665 6.55394379 C 116.5864803 7.82746638 6.54910548 C 116.091082 8.54273297 7.73166096 C 115.4126028 9.76009289 7.74318864 C 114.9286442 10.2638955 9.00203953 C 113.6932001 10.99506375 9.01492972 C 113.011264 11.22078339 7.77451961 C 108.611072 -2.02094824 3.80167105 C 108.6344741 -0.64205522 4.14796841 C 108.5094741 -6.22986785 3.0062707 C 108.5622264 -4.83192404 3.21864995 C 108.5985292 10.85152197 5.56836772 C 108.6292654 12.14685234 4.9885455 C 108.644216 2.04734169 5.08238125 C 108.6187412 3.360969 5.62058116 C 108.6328024 14.79988786 3.93272314 C 108.6109169 16.14970767 3.50226566 C 107.303524 -6.87275773 2.77439847 C 106.1082739 -6.13163467 2.74410427 C 107.3596105 -4.09036638 3.20348018 C 107.3884974 -2.65033349 3.46640035 C 106.2151388 -1.87225837 3.40940502 C 106.24168 -0.51948014 3.70867387 C 107.4398849 0.1103195 4.09924977 C 107.4665864 1.51825148 4.49025078 C 106.3498121 2.3492458 4.3263337 C 106.4145542 3.69816605 4.67075655 C 107.5639139 4.22905696 5.27465556 C 107.6901806 5.69337094 5.38072027 C 107.3627384 6.40186194 4.20865888 C 107.3546536 7.78630005 4.20074682 C 107.6811528 8.50828537 5.3650809 C 107.5463795 9.97148689 5.23826752 C 106.3987504 10.48130847 4.61789492 C 106.3417486 11.81775273 4.22285711 C 107.4603723 12.6497481 4.35421175 C 107.4402147 14.03186623 3.87100606 C 106.2658269 14.6094338 3.36841466 C 106.2551048 15.93757893 2.93663665 C 107.4151692 16.70239315 3.00631358 C 112.3195198 -0.06538054 4.81568569 C 112.3274966 1.21146634 5.44574964 C 112.2836528 -4.19012796 3.54961957 C 112.3005261 -2.81646644 3.89973639 C 112.3008094 13.01155032 5.3914978 C 112.2917477 14.28017563 4.75379358 C 112.2639292 17.05101163 3.86577806 C 112.2229378 18.42416809 3.58713162 C 111.0543151 -4.83480109 3.35529942 C 109.8389411 -4.15057271 3.45555383 C 109.8525714 -2.76743048 3.77913469 C 111.081483 -2.11205335 4.04585373 C 111.0961503 -0.7241838 4.48094781 C 109.8810764 -0.02541985 4.57142732 C 109.8792782 1.28551565 5.12031212 C 111.0600007 1.8280558 5.69656206 C 111.0296324 12.39293967 5.63920246 C 109.8599665 12.91687054 5.02692813 C 109.8653508 14.21130167 4.43546792 C 111.0727588 14.92155837 4.36868548 C 111.0585335 16.30602057 3.92026771 C 109.839908 16.94027752 3.56873991 C 109.8315597 18.31768501 3.27895763 C 111.0094001 19.05712264 3.30892886 C 115.9940264 -2.07061142 3.85955566 C 115.9880699 -0.70375756 4.21426118 C 115.9746306 -6.25304539 2.93911745 C 115.9935077 -4.87834411 3.21791562 C 116.0936965 10.89601193 5.63506235 C 115.996972 12.18235403 5.04275404 C 116.0150724 2.05506159 5.07866604 C 116.1112789 3.34438404 5.66666399 C 115.9687458 14.94376619 4.19818799 C 115.9683326 16.31440816 3.8580067 C 114.7690764 -6.95426119 2.88329278 C 113.5651462 -6.28802928 3.09144537 C 113.546258 -4.90890818 3.36895028 C 114.7693284 -4.19653138 3.45574048 C 114.7676968 -2.78290548 3.79602309 C 113.555921 -2.1109081 4.06870956 C 113.5578702 -0.74945204 4.48858339 C 114.7787345 -0.047352 4.57143373 C 114.7927576 1.30820627 5.09275155 C 113.6334511 1.83482941 5.71142165 C 113.6075362 12.39491509 5.66383979 C 114.7705924 12.92262535 5.05524304 C 114.7561714 14.28283856 4.54274726 C 113.5319932 14.97575148 4.45693238 C 113.5330482 16.34334651 4.05352193 C 114.7379043 16.99068229 3.79256023 C 119.6437764 0.1614029 3.90411617 C 119.6189385 1.51190943 4.1734321 C 119.678071 -4.05526741 3.01762123 C 119.6738804 -2.69628068 3.31107885 C 119.585703 12.71931112 4.07325614 C 119.6126005 14.07138281 3.81161689 C 119.26296 8.50222328 4.0485303 C 119.327408 9.85970285 4.01234702 C 119.3763239 4.36984007 4.09905257 C 119.3036784 5.72754436 4.11221932 C 119.6494762 16.95267188 3.27941378 C 119.6606112 18.31320789 3.02487314 C 118.4783678 -4.77111137 2.99105549 C 117.2580466 -4.13565377 3.25817028 C 117.2456152 -2.74717982 3.56535755 C 118.4666476 -2.02600507 3.58881837 C 118.4485772 -0.59991292 3.90466305 C 117.2326294 0.03511373 4.22451138 C 117.2127342 1.41977383 4.56569236 C 118.3992155 2.1642376 4.48333499 C 118.3304506 3.6032903 4.68786921 C 117.2486457 4.2126805 5.35262866 C 117.3080569 5.65020191 5.55890202 C 118.2610285 6.39186412 4.82649414 C 118.246709 7.84339113 4.8055187 C 117.2962289 8.59265555 5.53422477 C 117.2294409 10.02683658 5.31319695 C 118.2984025 10.63243331 4.62241318 C 118.3712464 12.06988796 4.41220202 C 117.190253 12.81774967 4.52034378 C 117.211922 14.20477449 4.18886419 C 118.4226162 14.84093474 3.85114091 C 118.4382771 16.27330636 3.56146179 C 117.2278598 17.00182872 3.57206556 C 117.2607047 18.39423962 3.31113613 C 118.4546464 19.04157135 3.04351039 H 109.4338087 -6.81020862 3.03073651 H 107.2746757 -7.95008338 2.61724702 H 105.1628673 -6.63927735 2.55757059 H 107.3973923 17.74049936 2.66916929 H 113.1447788 19.00846064 3.58307004 H 111.045775 -5.90070242 3.10211162 H 108.8902441 18.81238132 3.03160636 H 110.9888562 20.12733333 3.10507663 H 116.9114 -6.78620565 2.76302955 H 114.7727472 -8.02339282 2.67241012 H 112.6266775 -6.84293339 3.03784242 H 114.7326484 18.0500244 3.51250385 H 120.5967901 18.8275952 2.81177843 H 118.4985695 -5.83775108 2.75796632 H 116.3282303 18.96174264 3.32617886 H 118.4700965 20.1129414 2.8479771 H 105.3353845 16.37392735 2.54685751 H 105.3472584 14.02255719 3.3161299 H 105.4215244 12.20453311 3.77910665 H 105.5414223 9.83052486 4.43897006 H 107.0997174 8.31831635 3.28223891 H 107.1136115 5.85627128 3.29530832 H 105.5584249 4.34505506 4.47295892 H 105.4277672 1.94797976 3.90201118 H 105.3187645 0.06191783 3.65533726 H 105.2697976 -2.34303989 3.12897319 H 105.2081793 -4.19182 2.93838104 H 120.5856713 16.39083227 3.26715399 H 120.5578007 14.56152531 3.56696805 H 120.5099482 12.13932506 4.03164616 H 120.1363484 10.36358537 3.47798993 H 120.0078779 7.91004393 3.50523311 H 120.0623695 6.31571582 3.58427088 H 120.2036531 3.86168686 3.59917953 H 120.547152 2.08697254 4.15969329 H 120.5928233 -0.33332667 3.68328384 H 120.6159974 -2.14507013 3.32820495 H 120.6177608 -4.56597536 2.80721711 454 Figure S9, structure IX - C408H46, E(wB97X-D) = -15572.39132040 a.u. C 108.0821295 6.50116062 38.74990448 C 108.0859785 7.8696158 38.74594776 C 109.6331137 10.32132632 36.31778869 C 110.8823141 11.03788813 36.32149457 C 108.3899909 5.77591321 37.544878 C 108.2386468 6.46498838 36.31783191 C 108.2422855 7.90513424 36.31709685 C 108.3823459 8.59801058 37.54105783 C 109.1086931 9.84274918 37.54232857 C 109.5816495 10.46638243 38.75066075 C 110.7690108 11.14671641 38.75101805 C 111.5493538 11.2598256 37.5476598 C 109.5890399 3.90932258 38.75544864 C 110.7721179 3.22158796 38.76221179 C 111.5548624 3.1213274 37.55794327 C 110.8835743 3.33115084 36.32977134 C 109.6379543 4.05392398 36.32615801 C 109.1065682 4.5255328 37.5481887 C 114.9156783 10.32055181 36.33523546 C 116.3134387 7.90867739 36.34210877 C 116.3099231 6.46866509 36.34504368 C 113.7638054 11.15607189 38.76271132 C 114.9468311 10.46839584 38.76506774 C 114.9205032 4.05208789 36.34211718 C 113.6712758 3.33573466 36.33994419 C 112.9904558 11.25511943 37.55251126 C 113.6701788 11.04338393 36.32923646 C 115.437903 9.85115863 37.5619369 C 116.153576 8.60037196 37.56648896 C 116.4511671 7.87794809 38.77569327 C 116.4477577 6.50952151 38.77497041 C 116.1615856 5.77833245 37.56956348 C 115.4368514 4.53275811 37.56910626 C 114.957339 3.90937254 38.77505056 C 113.7698597 3.22933068 38.76961243 C 112.9959697 3.11599788 37.56214068 H 107.9024217 5.94073173 39.66509561 H 107.9173729 8.43347893 39.66446746 H 109.0059478 10.33724493 39.6649768 H 111.1727821 11.56899941 39.6722963 H 109.0161366 4.04870986 39.67330739 H 111.1669314 2.78870485 39.67911736 H 113.3612415 11.58830712 39.67663147 H 115.5123661 10.32887117 39.68740492 H 116.6220943 8.44053341 39.69132051 H 116.6083621 5.94776409 39.69617877 H 115.5288578 4.03783147 39.69206039 H 113.3613922 2.80667256 39.68860277 C 109.7531868 10.36623141 6.63211559 C 112.9879011 3.1547968 35.08620382 C 111.5784313 3.15974276 35.08118702 C 116.1266835 5.78176277 35.09352163 C 115.4177723 4.56358757 35.09217206 C 111.5706384 11.2429286 32.5990628 C 113.0069971 11.23681117 32.60402139 C 108.4349119 8.58949162 35.06541362 C 109.1443818 9.80745575 35.06561703 C 109.1422817 4.55797879 35.07233476 C 108.4409264 5.78059281 35.0682257 C 115.4198489 9.81343053 35.08590687 C 116.1203561 8.59035938 35.08939381 C 116.3340671 6.47069187 33.84927677 C 116.1685906 5.77467368 32.6210421 C 115.4448315 4.53399339 32.62102536 C 114.9356672 4.03079622 33.84702043 C 113.691652 3.32315669 33.84434255 C 113.0092492 3.12247435 32.61383417 C 111.5728525 3.12857294 32.60998753 C 110.8791 3.31401594 33.83462018 C 109.6435033 4.03632162 33.83044554 C 109.1311366 4.52976538 32.59983873 C 108.4173007 5.77623268 32.59684233 C 108.2279135 6.46654864 33.82273243 C 108.2364303 7.89776589 33.82147486 C 108.4110196 8.59108864 32.59281435 C 109.135041 9.83166082 32.59407183 C 109.6354953 10.33738791 33.82244091 C 110.8795149 11.04510459 33.82552372 C 111.5744256 11.21638985 35.07181541 C 112.9839123 11.21175443 35.07557162 C 113.6919506 11.05457866 33.83399663 C 114.9274884 10.3321318 33.83928186 C 115.4484906 9.83594129 32.61321001 C 116.1620995 8.58936324 32.61794664 C 116.3423635 7.90187825 33.84691528 C 114.9495328 10.32787482 28.89578414 C 113.7110932 11.04895305 28.89062255 C 116.35905 6.4617351 28.90577532 C 116.3651807 7.89481011 28.90322065 C 109.6549343 4.03152693 31.36162871 C 110.8835123 3.31645683 31.36622798 C 108.2462654 7.89552998 28.8789179 C 108.2403561 6.46252981 28.88038046 C 110.8955712 11.04456527 28.88264794 C 109.650263 10.33551038 28.87948223 C 113.7097583 3.31238282 28.90194612 C 114.9548529 4.02198001 28.90422875 C 116.1737261 5.77019577 30.13897204 C 116.3448805 6.47125207 31.38003624 C 116.3502925 7.89273673 31.37800558 C 116.1655702 8.58651697 30.13537159 C 115.4560479 9.82739845 30.13108269 C 114.9334876 10.33096681 31.36990865 C 113.7047681 11.04571852 31.36506526 C 113.0119303 11.22767756 30.12172054 C 111.5825736 11.23591267 30.11721312 C 110.8844994 11.04078937 31.3564353 C 109.6500433 10.33606898 31.35368215 C 109.1454154 9.82367435 30.11206248 C 108.4233892 8.5901123 30.11129279 C 108.2435851 7.89167889 31.35252465 C 108.2381598 6.47020912 31.35422072 C 108.4316891 5.77333198 30.11500357 C 109.1408271 4.53225054 30.11848335 C 109.6556844 4.02862556 28.88820932 C 110.893879 3.30718194 28.89256549 C 111.5851231 3.13148641 30.12823449 C 113.0145138 3.12363328 30.13232638 C 113.7042003 3.32186294 31.37550265 C 114.9385984 4.02686749 31.37842599 C 115.4515919 4.53664288 30.13882998 C 113.0289222 11.22063335 25.17464731 C 111.5977304 11.22856921 25.1704891 C 116.1836759 8.57864792 25.1867145 C 115.4718779 9.82030276 25.18305283 C 111.594666 3.13131804 27.65716138 C 113.0203934 3.12448183 27.66142983 C 108.4445894 5.76874549 25.16897402 C 109.1560113 4.52691307 25.17308376 C 109.1594926 9.81972968 25.16532717 C 108.4368091 8.58441392 25.16464322 C 115.4681765 4.52853412 25.1913417 C 116.1909519 5.76388296 25.19085874 C 116.3709717 7.88904152 26.4244412 C 116.1719889 8.58322867 27.66302004 C 115.4627211 9.81999071 27.65913544 C 114.9535632 10.32244829 26.41712384 C 113.7195951 11.04142112 26.41263568 C 113.0185153 11.22172659 27.64997856 C 111.5928185 11.22910196 27.6457053 C 110.9025145 11.0370528 26.40456511 C 109.6608372 10.33149898 26.40173404 C 109.1534736 9.81903492 27.64051979 C 108.4341453 8.58811077 27.63992971 C 108.2561789 7.89028863 26.40096393 C 108.2499043 6.46217459 26.40293291 C 108.4414225 5.77073972 27.64377482 C 109.1502137 4.53370321 27.64765522 C 109.6672303 4.027614 26.41082229 C 110.900982 3.30828801 26.41561452 C 111.5993568 3.12574952 25.18272414 C 113.0305495 3.11846533 25.18672084 C 113.718364 3.31377307 26.42414111 C 114.9596949 4.0200234 26.42628617 C 115.4593224 4.53560255 27.66694266 C 116.1788807 5.7664729 27.66707334 C 116.3643759 6.4609048 26.42680526 C 110.916747 11.03227729 21.45621587 C 109.6736217 10.32451409 21.45320761 C 114.9696708 10.31660587 21.46659988 C 113.7335212 11.03669657 21.4636828 C 113.7258636 3.31039846 23.95169604 C 114.9667676 4.01695772 23.95347794 C 109.6791743 4.01907483 21.46357534 C 110.9151791 3.29891907 21.46930393 C 108.2690775 7.88391818 21.45193426 C 108.2630389 6.4534443 21.4544694 C 116.3792702 6.45263306 21.47486608 C 116.3851705 7.88321092 21.47248986 C 115.4781062 9.81436768 22.70637094 C 114.9610603 10.31905738 23.94345359 C 113.7270508 11.03742639 23.93965495 C 113.0339522 11.21537474 22.69884843 C 111.6065676 11.22328629 22.69517144 C 110.9096287 11.03362985 23.93179387 C 109.6683736 10.32782628 23.92896087 C 109.167477 9.81305137 22.68959949 C 108.4466227 8.58106596 22.6890295 C 108.2628423 7.8868254 23.92807685 C 108.2569949 6.45889708 23.93036203 C 108.4542978 5.76412474 22.69353348 C 109.1635877 4.52544666 22.69826485 C 109.6740711 4.02395367 23.93869202 C 110.9079722 3.30526658 23.94390201 C 111.6085284 3.12392583 22.70816626 C 113.0359171 3.1166513 22.71210928 C 113.7324091 3.30405259 21.47649073 C 114.9753632 4.01239762 21.4774066 C 115.4744026 4.52795576 22.71506211 C 116.1951896 5.76000843 22.71391391 C 116.3719005 6.45752684 23.95264067 C 116.377891 7.88537829 23.95038757 C 116.1874607 8.57569915 22.70930418 C 109.1706004 4.5192807 20.22556517 C 108.4607548 5.76007806 20.21999203 C 113.0437024 3.10999645 20.24023107 C 111.6142292 3.117342 20.23614363 C 115.4876983 9.81077161 17.75329725 C 116.1960974 8.56781786 17.75383162 C 111.6117842 11.22201347 20.22238093 C 113.0411087 11.21440145 20.22576215 C 108.4532352 8.57597844 20.21535718 C 109.1744802 9.81013768 20.21610212 C 116.2016855 5.75689357 20.23904861 C 115.4807992 4.5226374 20.2410526 C 113.7400178 3.3010165 19.00369042 C 113.0507763 3.10064775 17.76493809 C 111.620158 3.10759164 17.76074488 C 110.9212166 3.29551438 18.99682593 C 109.6897059 4.0143252 18.99032054 C 109.1789138 4.51293045 17.74859392 C 108.4695247 5.75503187 17.74217628 C 108.2745379 6.45061469 18.97995707 C 108.2806646 7.87663016 18.97721623 C 108.4622395 8.57060286 17.73750228 C 109.1816899 9.80690131 17.7386111 C 109.6833211 10.31985742 18.97922776 C 110.9217361 11.02700931 18.98264071 C 111.6165913 11.22231676 17.74616852 C 113.0470801 11.21593971 17.74927587 C 113.739949 11.03243281 18.98968379 C 114.9714303 10.31330394 18.99149852 C 115.4840426 9.81251339 20.23186493 C 116.1934906 8.57170588 20.23374515 C 116.3855107 7.87739689 18.99566887 C 116.379845 6.45135901 18.99824401 C 116.2042297 5.75330162 17.75960598 C 115.4858594 4.51603027 17.76305098 C 114.9782822 4.00826509 19.00335715 C 116.3737105 6.44021756 14.03844689 C 116.3768998 7.87174984 14.03589924 C 113.7541508 3.26584727 14.05435511 C 114.9917994 3.98482085 14.05137456 C 108.2888701 7.87392136 16.50233581 C 108.2824189 6.44211713 16.50552402 C 110.9325606 11.03453143 14.03150527 C 109.6959112 10.31518106 14.02657853 C 114.9811062 10.31928328 14.03741037 C 113.7498323 11.04823678 14.03866637 C 109.7032468 3.9965822 14.03758523 C 110.9357377 3.2691119 14.04750131 C 113.0540549 3.08915537 15.29536395 C 113.745872 3.28631373 16.53194632 C 114.9876862 3.99863208 16.53054786 C 115.4871693 4.51329177 15.2903595 C 116.1964832 5.74722966 15.28476447 C 116.3805637 6.44497208 16.52170829 C 116.3864343 7.87634116 16.5192156 C 116.1870102 8.56582802 15.27866929 C 115.486904 9.80519097 15.27926497 C 114.978272 10.31380572 16.51731325 C 113.7441942 11.03863285 16.51703678 C 113.0481758 11.21835271 15.27835027 C 111.6247799 11.22269528 15.27543072 C 110.9277943 11.0305716 16.50981455 C 109.686202 10.31825126 16.50582993 C 109.1917847 9.7974831 15.26624075 C 108.4779791 8.56609316 15.26449224 C 108.3007488 7.86711471 14.0214143 C 108.2954109 6.4369298 14.02451979 C 108.4862065 5.74750187 15.2695476 C 109.1898122 4.51044539 15.27686083 C 109.693868 4.00579225 16.51708158 C 110.9288261 3.28095452 16.52536047 C 111.6310891 3.09834249 15.29161653 C 113.0634097 11.2398154 10.32077315 C 111.6398443 11.22804073 10.32350203 C 116.1278565 8.54580582 10.31511968 C 115.4513021 9.79986454 10.3170609 C 111.6328036 3.07331511 12.82165103 C 113.0690596 3.05639834 12.82557735 C 108.5196806 5.74855463 10.30210207 C 109.2418759 4.51637048 10.31640259 C 109.2389244 9.76855979 10.30877492 C 108.5142034 8.54014478 10.30000183 C 115.4611519 4.49629659 10.32892798 C 116.1403109 5.74930889 10.32152543 C 116.3395435 7.86000981 11.56478541 C 116.1818826 8.56080578 12.80276559 C 115.4871643 9.816652 12.8047049 C 114.9664788 10.3200304 11.56951357 C 113.7552046 11.05386689 11.57087188 C 113.0589809 11.239533 12.80641668 C 111.6239271 11.23878647 12.8043764 C 110.9406989 11.02333187 11.56491856 C 109.7214861 10.300446 11.5594932 C 109.2021867 9.79932241 12.79228971 C 108.481492 8.55705793 12.78918855 C 108.32429 7.85255055 11.55248086 C 108.3160869 6.43627286 11.55586912 C 108.4886566 5.74393986 12.7930885 C 109.1993305 4.49406964 12.80333887 C 109.7334608 4.00002206 11.57249461 C 110.9463711 3.26883749 11.58286507 C 111.6509121 3.06870484 10.34187121 C 113.0751249 3.05049241 10.34086223 C 113.7636148 3.25407323 11.58990344 C 114.9824612 3.97387644 11.58421703 C 115.490042 4.49297711 12.81649678 C 116.1959494 5.74314787 12.80971632 C 116.3367532 6.44399958 11.56826142 C 110.8447937 11.19056585 6.64249911 C 116.2680426 6.42892442 9.08478037 C 116.2695348 7.86589122 9.08250698 C 113.9302914 2.92523721 6.67433567 C 115.1431109 3.6593538 6.68468894 C 109.776534 3.89807939 6.63991868 C 110.8640699 3.07339798 6.65933977 C 115.1339572 10.626515 6.67179418 C 113.9126118 11.34817132 6.64576773 C 111.6632011 11.25068231 7.84753938 C 110.9793726 11.01571111 9.08642798 C 109.7569501 10.26275837 9.08702623 C 109.2796218 9.73107638 7.84492374 C 108.4995761 8.57782287 7.84998748 C 108.3109152 7.86946991 9.05869165 C 108.3096759 6.41169437 9.06502985 C 108.5394818 5.70761612 7.85447737 C 109.3017543 4.54698296 7.85078551 C 109.7710838 4.02431823 9.09974883 C 110.9888561 3.25842964 9.10735778 C 111.6821902 3.03674762 7.8727044 C 113.0753051 3.01313065 7.86159815 C 113.7499096 3.23551924 9.10697022 C 114.9765767 3.98768069 9.10218523 C 115.4605369 4.49708582 7.84857756 C 116.1129257 5.72968844 7.83858963 C 116.6332952 6.44489708 6.6697277 C 116.6264915 7.8414965 6.665659 C 116.1021847 8.55976249 7.83420059 C 115.4481838 9.7915926 7.83590109 C 114.9545115 10.29635543 9.08593627 C 113.738164 11.06286706 9.08570451 C 113.059495 11.27127131 7.83763442 C 112.2721049 0.26375444 4.46764499 C 112.3312068 1.44366947 5.2815651 C 112.0711552 -3.59028599 2.52268223 C 112.1449066 -2.30001694 3.11019505 C 112.3038656 12.77810258 5.20248394 C 112.2318074 13.91272659 4.32636141 C 112.0691255 16.38908074 2.80121899 C 111.9645096 17.62641912 2.12315348 C 110.8176917 -4.11528852 2.16719384 C 109.651355 -3.38588038 2.39122311 C 109.718607 -2.12474269 2.98075845 C 110.9555751 -1.57074077 3.35304094 C 111.0335453 -0.27193805 4.02702491 C 109.8541318 0.44253214 4.27465784 C 109.8958624 1.57934395 5.05888575 C 111.1004379 2.05655855 5.62128815 C 111.0795859 12.16546217 5.56165792 C 109.873374 12.59550682 4.96507074 C 109.8201614 13.68683134 4.11953374 C 110.990156 14.40433451 3.8406297 C 110.9001508 15.65490073 3.08097533 C 109.651039 16.16425131 2.65180129 C 109.5654793 17.37414025 1.98079579 C 110.7319504 18.11522048 1.71897846 C 115.8714996 -1.79000677 3.35833072 C 115.9219244 -0.48369363 3.89654458 C 115.6713413 -5.78492176 1.82655083 C 115.7514175 -4.47215392 2.31788081 C 116.1531367 10.87418711 5.71026331 C 116.0281503 12.1024359 5.00955687 C 116.0455716 2.16289157 5.04626133 C 116.1622999 3.4054054 5.72513835 C 115.8771245 14.69179451 3.7497901 C 115.8054899 15.96361526 3.13334154 C 114.4346681 -6.378464 1.57339629 C 113.2593556 -5.66582996 1.79788274 C 113.3020282 -4.35066518 2.29268429 C 114.5558102 -3.74874934 2.5726625 C 114.6147055 -2.40484055 3.12755994 C 113.4273144 -1.70667994 3.44376451 C 113.4860829 -0.4295836 4.06960744 C 114.7350839 0.18656024 4.29205644 C 114.7974456 1.4705514 4.97727485 C 113.6542762 1.97377311 5.64282718 C 113.6326561 12.2787294 5.59426732 C 114.7706446 12.77517046 4.91458588 C 114.6956258 14.02465275 4.17017559 C 113.4366065 14.60169286 3.90178293 C 113.3671422 15.83695741 3.19514622 C 114.54322 16.50734184 2.85677472 C 119.6285347 0.19914752 3.85538732 C 119.6558155 1.52038839 4.2481641 C 119.4837675 -3.89963728 2.51579008 C 119.5380923 -2.58760688 2.97510873 C 119.640854 12.78192395 4.2412185 C 119.5936846 14.08046753 3.77973219 C 119.565293 8.55440288 4.52275558 C 119.5872755 9.91547825 4.46346364 C 119.5492863 4.3913572 4.37843863 C 119.5282335 5.7513903 4.45082421 C 119.4661422 16.78778048 2.66661959 C 119.3981546 18.05761656 2.11845219 C 118.2493994 -4.51842597 2.30588729 C 117.0511611 -3.83577965 2.55983385 C 117.0995321 -2.50170708 3.04896649 C 118.3560938 -1.87253099 3.24485073 C 118.3987728 -0.49029623 3.71922731 C 117.2017431 0.17674202 4.04650411 C 117.2331953 1.52114651 4.51895394 C 118.4560625 2.20988014 4.550159 C 118.436284 3.63556764 4.84490317 C 117.3359287 4.25298294 5.47321455 C 117.4165008 5.67860441 5.71182352 C 118.4466058 6.42250172 5.09254888 C 118.458679 7.87639246 5.1119636 C 117.4202445 8.61321394 5.72388712 C 117.3390003 10.0390565 5.48556294 C 118.4492182 10.66219411 4.88222208 C 118.4497616 12.08060035 4.55123837 C 117.2145256 12.74427479 4.47534621 C 117.1665542 14.06412206 3.94037385 C 118.3534054 14.73459707 3.58175966 C 118.2891907 16.07844264 3.00993568 C 117.0323197 16.68220074 2.78402854 C 116.9841116 17.98282069 2.22542391 C 118.145458 18.66136486 1.8960535 H 112.8688617 18.20237713 1.91609967 H 110.7524403 -5.10390013 1.70851225 H 108.5982971 17.75711984 1.65775752 H 110.6605553 19.06948866 1.19876235 H 116.5851848 -6.35204763 1.63847507 H 114.3887552 -7.40054567 1.19736987 H 112.2967714 -6.13637006 1.588669 H 114.4821737 17.47807133 2.35193387 H 120.3088733 18.59537749 1.85803209 H 118.222901 -5.54649996 1.93862622 H 116.014179 18.4550297 2.0564248 H 118.0975539 19.66084574 1.46603796 H 120.4388596 16.32264533 2.83811773 H 120.5207502 14.61257629 3.55244765 H 120.6050016 12.28611816 4.37127269 H 120.4538661 10.43783776 4.05185516 H 120.4063743 7.97662201 4.12632534 H 120.3511804 6.33435552 4.02366468 H 120.3977977 3.87554193 3.92213297 H 120.6113522 2.04206978 4.33497494 H 120.5625984 -0.32331432 3.63687791 H 120.5077327 -2.11023094 3.12912719 H 120.40486 -4.44730986 2.31704152 H 108.740297 15.59695213 2.85645016 H 108.8629175 14.00007024 3.69468495 H 108.9336138 12.08386593 5.19708936 H 109.182712 10.18247794 5.72164106 H 108.1521499 8.15152353 6.91138338 H 108.2122129 6.15042311 6.91023151 H 109.2046749 4.07101346 5.72700863 H 108.9510624 2.08658878 5.27379586 H 108.8987534 0.0893541 3.87898545 H 108.7956345 -1.56821443 3.15757946 H 108.6851042 -3.80418062 2.1098435 450 Figure S9, structure X - C408H42, E(wB97X-D) = -15569.99583700 a.u. C 109.1254435 9.83323205 40.02318437 C 108.4015876 8.58836315 40.02145769 C 112.9784025 11.22410359 40.03867631 C 111.5383994 11.22902926 40.03079022 C 115.5246593 4.51594184 42.4935344 C 116.213125 5.69863159 42.4970948 C 111.5375964 3.16035568 40.04702163 C 112.9776682 3.15553559 40.05288292 C 108.4054282 5.80071262 40.02751102 C 109.1215897 4.55134304 40.03204444 C 116.1109845 8.58413841 40.05912596 C 115.3942412 9.83306769 40.05211801 C 113.6637243 11.08150863 41.26668462 C 112.9282712 11.37431371 42.46796325 C 111.5598411 11.37974575 42.4637755 C 110.8417054 11.07663305 41.25354053 C 109.590303 10.36183655 41.24885784 C 108.9675406 9.87753121 42.45207139 C 108.2797761 8.69449194 42.45363088 C 108.1847632 7.91462339 41.24735648 C 108.1786312 6.47345852 41.24969018 C 108.2847334 5.69705379 42.45637526 C 108.9648435 4.5095846 42.46395555 C 109.5949531 4.03213249 41.26080997 C 110.8400566 3.30637945 41.26770168 C 111.5641516 3.01664432 42.47679408 C 112.9325532 3.01185735 42.48577254 C 113.6624666 3.31205323 41.28171545 C 114.9136309 4.02739891 41.28621692 C 115.3906103 4.5516132 40.06326024 C 116.1147407 5.7963617 40.06344995 C 116.3199263 6.47416761 41.2889359 C 116.3259856 7.91532687 41.28563909 C 116.2073732 8.69509144 42.48883447 C 115.5265109 9.88211829 42.48568449 C 114.9087697 10.35571868 41.27461994 H 115.380517 3.94862844 43.41410137 H 116.6412354 6.09838145 43.41421184 H 113.4865029 11.5384254 43.3907925 H 110.9943719 11.55671978 43.37653366 H 109.1020593 10.4486286 43.3718462 H 107.8430897 8.29749073 43.36792871 H 107.8556624 6.10281972 43.37363727 H 109.0878898 3.93638396 43.38072522 H 110.9973577 2.85387326 43.39461592 H 113.4892204 2.83696761 43.40435718 H 116.626207 8.29140916 43.41174899 H 115.3935767 10.45742517 43.39978629 C 108.2314615 6.48676522 38.7738988 C 108.2367066 7.89629841 38.77063691 C 109.6243384 10.3459941 36.29971237 C 110.8723208 11.05712217 36.30455771 C 108.4064572 5.7858098 37.53179368 C 108.2122083 6.47084568 36.30128199 C 108.2188775 7.90718113 36.29896184 C 108.3983211 8.59796785 37.52595579 C 109.1226308 9.83254398 37.52697542 C 109.6376173 10.33046803 38.77281283 C 110.861471 11.02981213 38.77653167 C 111.5550528 11.24364376 37.53515026 C 109.6401688 4.05674993 38.78417825 C 110.8581151 3.34720748 38.79175882 C 111.554376 3.14276421 37.55135134 C 110.8658274 3.31239847 36.31938405 C 109.6250544 4.03593506 36.31294913 C 109.1145338 4.54188207 37.53695761 C 114.927716 10.33661947 36.32585807 C 116.3399476 7.90190413 36.33731728 C 116.333549 6.46566924 36.34092589 C 113.6700586 11.03335512 38.79051376 C 114.8879159 10.32372871 38.79746962 C 114.9289388 4.02649604 36.33764233 C 113.680986 3.31554669 36.33364554 C 112.9863597 11.23376871 37.54244062 C 113.6869208 11.06006318 36.31750081 C 115.4256818 9.83479889 37.55692851 C 116.1337371 8.59094525 37.56350754 C 116.2969209 7.893983 38.80964526 C 116.2917552 6.48449975 38.8119595 C 116.1422506 5.77877329 37.56846577 C 115.4183318 4.54413521 37.56778655 C 114.89085 4.05008954 38.80996245 C 113.6670184 3.35083574 38.80476389 C 112.9856386 3.13300101 37.55770906 C 109.749041 10.53855114 6.65014955 C 112.9914735 3.13199896 35.08910782 C 111.569974 3.13921759 35.08249366 C 116.1508441 5.76993217 35.09965906 C 115.4335876 4.54266684 35.09864529 C 111.5822526 11.23505441 32.59094509 C 113.0151316 11.2267904 32.59818724 C 108.4144035 8.59870011 35.05691562 C 109.1322244 9.82577906 35.05750718 C 109.1246154 4.54496692 35.06842497 C 108.4183144 5.77863583 35.06278632 C 115.4404788 9.82356435 35.08781648 C 116.146394 8.58970983 35.09407422 C 116.3427183 6.46413285 33.85857025 C 116.1718415 5.76693556 32.625321 C 115.4471543 4.53082842 32.62497949 C 114.936872 4.02376257 33.85588375 C 113.6935827 3.31821582 33.85175114 C 113.0085951 3.12361456 32.6154138 C 111.5757259 3.13184985 32.60930108 C 110.8764085 3.31421812 33.8379972 C 109.6420328 4.03530204 33.83122514 C 109.1339342 4.53406368 32.59462514 C 108.4223477 5.77778806 32.5890921 C 108.2264531 6.47047634 33.81952392 C 108.2350626 7.90006463 33.81670466 C 108.4187719 8.59253392 32.582339 C 109.1438704 9.82849015 32.58319981 C 109.6415353 10.33997793 33.81739213 C 110.8849119 11.04554601 33.82175229 C 111.5741489 11.23630913 35.06573238 C 112.9956742 11.22898359 35.07260514 C 113.7015093 11.0495987 33.83515067 C 114.9358462 10.32843096 33.84311334 C 115.4562024 9.82521805 32.61308667 C 116.1676086 8.58140594 32.61984578 C 116.3509326 7.89366164 33.8552338 C 114.9650016 10.31590692 28.89445168 C 113.7283488 11.0358851 28.88700741 C 116.3713738 6.45148945 28.91029764 C 116.3798975 7.88244021 28.90668753 C 109.6554716 4.03238267 31.35988913 C 110.8873174 3.31463356 31.36708358 C 108.2570583 7.89249732 28.86896797 C 108.2485587 6.46164619 28.87247222 C 110.9122922 11.03394426 28.87382786 C 109.6671933 10.32880935 28.86946383 C 113.716064 3.30908103 28.90600619 C 114.9609529 4.01477823 28.90942409 C 116.1824686 5.76065481 30.14678373 C 116.3549395 6.46015907 31.386198 C 116.3623421 7.88582326 31.38295686 C 116.1788214 8.57623958 30.14055863 C 115.4695577 9.81617753 30.13425737 C 114.9475174 10.32141234 31.37041721 C 113.7154848 11.03880264 31.36281763 C 113.026318 11.21701938 30.1192248 C 111.5979105 11.22603592 30.11246806 C 110.8980622 11.03681496 31.34934211 C 109.6581698 10.33309174 31.34518447 C 109.1576583 9.82000438 30.10444382 C 108.4335315 8.58874314 30.10401042 C 108.2481823 7.8943943 31.34449405 C 108.2404626 6.46870502 31.34777663 C 108.4369592 5.77285242 30.11086604 C 109.14573 4.53264617 30.11714523 C 109.6626827 4.02698815 28.88537765 C 110.8989738 3.30651364 28.89290974 C 111.5894262 3.13088844 30.13185623 C 113.0178622 3.12210639 30.1381324 C 113.7056887 3.3169786 31.38034172 C 114.9454065 4.02110226 31.38440077 C 115.4584096 4.52932046 30.14661141 C 113.052971 11.20488737 25.16988255 C 111.6229462 11.21375088 25.1635013 C 116.2062091 8.56290764 25.18844273 C 115.4959583 9.80406876 25.1832343 C 111.6005232 3.12632897 27.65970122 C 113.028291 3.11815244 27.66620716 C 108.456722 5.76288153 25.16144231 C 109.1662664 4.52132424 25.1695186 C 109.1813843 9.80992026 25.15450385 C 108.4557083 8.57770757 25.1536414 C 115.4814121 4.5163704 25.19761911 C 116.2071473 5.74858961 25.19614381 C 116.3912803 7.87466603 26.42909499 C 116.19252 8.57009015 27.6658801 C 115.4828477 9.80898795 27.66005795 C 114.9758859 10.30856171 26.41729666 C 113.7417628 11.02708765 26.4106823 C 113.039233 11.21012974 27.64549873 C 111.6114872 11.21879497 27.6389102 C 110.9243445 11.02542432 26.39753494 C 109.6813992 10.32230617 26.39307499 C 109.1697307 9.81435479 27.63061713 C 108.4458018 8.5837805 27.63013313 C 108.2697894 7.88575283 26.3921012 C 108.2606458 6.45778237 26.39614032 C 108.4477637 5.76792976 27.63743451 C 109.1565285 4.52855779 27.64451807 C 109.6752589 4.0223857 26.4099607 C 110.909035 3.30328939 26.41841236 C 111.6096637 3.1191977 25.18579234 C 113.0396851 3.11097358 25.19233512 C 113.7273588 3.30615235 26.43097224 C 114.9700196 4.00991197 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