# # Cartesian coordinates of all intermediates and transition states from article: # Disparate reactivity of a chiral iron(II) tetracarbene complex with organic azides # # Jerred J. Russell, # Joseph D. DeJesus, # Brett A. Smith, # Phattananawee Nalaoh, # Konstantinos D. Vogiatzis,* # David M. Jenkins* # File is organized into four sections. 1. N2, Fe-tetracarbene 2. t-butyl azide reaction mechanism 3. Mesityl azide reaction mechanism 4. Octyl azide reaction mechanism ###################################################################################### Section 1: N2, Fe-tetracarbene ###################################################################################### N2 N -0.85550731336756 -2.00416229719476 -0.06191436404927 N -1.46823568663244 -2.35232170280524 0.79781236404927 Fe-tetracarbene S = 1 C -0.67398117494374 0.08479188005104 0.48514117601029 C -2.17437412662806 0.19608947776917 0.76405126749037 C -2.44572223419603 1.17771785947013 1.90749868482230 C -1.81438710055245 2.53916688606769 1.60591487275881 C -0.30687915112556 2.42514678378725 1.33909086890962 C -0.02260670541301 1.45187386648537 0.18164748703544 N 1.40482841260174 1.26333227759610 -0.11422760910567 C 2.49712321906195 1.42365956030910 0.72898287122712 N 3.53120683284365 0.76885219250311 0.10709357775732 C 3.11069088391450 0.27607490783021 -1.11446027511221 C 1.78058795479682 0.56915394189088 -1.25906151455027 Fe 2.89286022490766 2.67561498562047 2.21164817953618 B 5.03329792376964 0.54264895180748 0.62550679194862 C 5.58619493943847 -0.88818969614231 0.08251488953136 N 0.30979118243485 3.72818217781196 1.14089373067468 C 1.60995540044068 3.95958634511471 1.51726004083150 N 1.86183469143580 5.25895573277027 1.21200601916483 C 0.74714312521173 5.82674921368385 0.62403470427597 C -0.24365151887926 4.87201446874360 0.57382807199590 B 3.29580585891569 5.90098926753350 1.39476950560369 C 3.18371726309926 7.52160540117656 1.40641739858275 C 3.65094612380987 4.11974067694551 3.35325207943987 N 4.31204298497607 4.16217933778962 4.57434420335062 C 4.92328349608877 5.40051832559255 4.74538983253051 C 4.60816177616414 6.14389125124744 3.63920082867682 N 3.81731200875800 5.37133158633579 2.81356134592561 C 4.43176393321174 3.13131730300487 5.62291634175877 C 3.95890972633921 3.66566170810371 7.00385770972904 C 2.50286501626459 3.28929541303586 7.28858490810941 C 2.35204607072569 1.75736373645368 7.41193677938081 C 3.37851060946606 1.01688813383095 6.52760376672237 C 3.67452475050968 1.83558341428629 5.26813184033867 N 4.35823628505080 1.08218210052236 4.23038500955076 C 4.12579357440863 1.35003413357822 2.90487049194729 N 4.93076475771906 0.50906364086012 2.20486088636713 C 5.68254145806493 -0.25197395622986 3.08147031534693 C 5.33132385986139 0.09925856715285 4.36698595738583 C 5.97327066606179 1.79353539614347 0.18955248068393 C 4.26231482891880 5.32915664538036 0.22078654698707 H 2.48459455933513 1.44224522708866 8.46748241747158 H 1.86947395536963 3.67624897699722 6.46164520082678 H -2.59201684562157 -0.80504694854924 0.99552266798762 H -3.53572201416673 1.29396057186711 2.07874888729862 H 0.72868185117286 6.86928435719203 0.29472662307123 H 2.14372368950478 3.79252971072407 8.20862326502565 H 5.52019741690713 5.65001940824491 5.62703416922455 H 5.66766871414152 -0.28527918550585 5.33379814559068 H 5.51092809224305 2.86973079783064 5.69136514115540 H 1.32234440641861 1.45746636441644 7.12672306291984 H 6.40191366289991 -0.99954431089612 2.73608315325977 H 4.88349190937973 7.17061922569133 3.38670761802786 H 7.02718299797949 1.62637164190884 0.50004186208181 H 5.97498318149279 1.94721824001293 -0.91069356124879 H 5.64523662713568 2.74680721310760 0.65433088296366 H 1.07343113823611 0.32964800201340 -2.05922301294817 H 4.61324552298776 3.24050583338916 7.79365169746656 H 4.09681692543310 4.76245874804848 7.04555247038727 H -2.69626503676755 0.54879942533667 -0.15354947022542 H -1.27370741049809 4.92921176718588 0.21307539581106 H -0.48466131405777 1.87999445645891 -0.73696618326593 H 3.78638668333469 -0.25457173956617 -1.78952820298369 H 4.32230730549144 0.84546141333682 7.08896506628279 H 3.00384892266963 0.01691553306696 6.23278543916987 H -1.97099707341335 3.25188246545014 2.44093285766629 H -2.31656031108351 2.97695815776038 0.71489981330020 H 2.70687896874439 2.13299486284392 4.81037063935902 H 0.18536992090883 2.00328636673845 2.24259232962636 H 5.31980395592225 5.63798699676512 0.36262996321717 H 4.24829826640815 4.21813564224739 0.17853844623649 H 3.94111389229552 5.69175912449972 -0.77929433289797 H -0.47810089051875 -0.60591695209755 -0.35889453720812 H -0.15044883422613 -0.34608719750226 1.36707018474887 H 2.75807820611436 7.89020725095948 0.44876059863679 H 2.55311301137672 7.92624221341421 2.22819802469042 H 4.18105351991887 8.00438407689364 1.48061475394535 H -2.01991572271744 0.77173721287991 2.85190027333596 H 6.59591386400139 -1.09804601041100 0.49540715892688 H 4.93336215014662 -1.75067276289939 0.33988591544616 H 5.72213130756694 -0.88838307285702 -1.01959088800069 S = 2 C -0.69008617048110 0.12211414867756 0.26383218383423 C -2.20428105405283 0.18067128947210 0.47770298576113 C -2.55802357492929 1.08538514857241 1.66072529119613 C -1.94414606190312 2.47390530203278 1.47107474816789 C -0.42206350168265 2.40625728634732 1.27102901131753 C -0.06142306742185 1.52008413610684 0.06255752942418 N 1.38371716563935 1.37001469509275 -0.20710911579176 C 2.46430073461534 1.52430732013338 0.65127736438084 N 3.49090200767005 0.82821831121261 0.08412476467005 C 3.09267621179260 0.31006687581051 -1.13476064734385 C 1.77816129002265 0.64347277213669 -1.32771926309966 Fe 2.62203276668732 2.55162704508079 2.45046847780236 B 4.92789718589331 0.55537488313402 0.71727806169362 C 5.55530449254668 -0.80247978880846 0.07860793086163 N 0.17233131870131 3.72518542462379 1.19774604061981 C 1.38781870762815 3.97754050307848 1.79132868209178 N 1.74923062615417 5.22732939122442 1.38139132969055 C 0.76710389991098 5.74282828757709 0.55401730578298 C -0.22688826298374 4.80124332054896 0.41609490400777 B 3.22435040901236 5.82952024078562 1.45508930593334 C 3.15712750241169 7.45411554462706 1.48698413285953 C 3.77813709022017 4.03526531852627 3.33090562574092 N 4.46128347474423 4.07681482397811 4.54055712019301 C 5.04531168541609 5.33064389914749 4.70136046193777 C 4.66780472829316 6.08089754991557 3.61935969125102 N 3.88075058699635 5.29222148699611 2.80517971071071 C 4.58979434926607 3.05553159995843 5.60861442886831 C 4.27639830234117 3.65669349326376 7.00713087044663 C 2.81334645799828 3.44398938642607 7.40406879380959 C 2.52083590478534 1.94038518998329 7.59981588447680 C 3.42652103758997 1.07549973697232 6.69930741563068 C 3.70634662099764 1.80351318554593 5.38035892763040 N 4.25472290656275 0.94540855056976 4.35017641248878 C 3.82807416122408 1.07889285222220 3.04909621373631 N 4.70865554979779 0.36522708237560 2.29008114425429 C 5.65664282174976 -0.21570758160755 3.11468287799107 C 5.39359307828092 0.15470816125942 4.41500410513355 C 5.88225208870634 1.85693745976328 0.52192742834737 C 4.04524838815853 5.24625945812939 0.17799510984529 H 2.67401549661537 1.65243908208665 8.66030289911666 H 2.16500451472768 3.86557818087016 6.60611842214788 H -2.60210169261864 -0.84366263469754 0.63029705489629 H -3.65759331027932 1.16625806418658 1.78356897406889 H 0.84289821568913 6.74247334721346 0.11741789609758 H 2.57368399172207 4.01327474872688 8.32433700966557 H 5.67869231624238 5.58917655803808 5.55348220984147 H 5.90345497528986 -0.09295053016650 5.35102897963488 H 5.64975079184548 2.71552261173022 5.59925920884779 H 1.45525640821234 1.73203696792114 7.37133103584087 H 6.45708363198547 -0.84899498988570 2.72191939386462 H 4.90213970916373 7.11978312496484 3.37657571275197 H 6.89910936855803 1.67079313764572 0.92994702554211 H 5.99974925141141 2.12365972309861 -0.54991229224828 H 5.47599876731991 2.74986937816147 1.04159462938354 H 1.09331110514413 0.41177920227452 -2.14885162561154 H 4.93789395369221 3.16827212485442 7.75298617287801 H 4.53463163481386 4.73099041890622 7.02805493313104 H -2.69268803783609 0.57160962184821 -0.44323549547674 H -1.16532717372041 4.82569845926224 -0.14528921523027 H -0.50458516996625 1.99130640954199 -0.84480943707218 H 3.77093353490632 -0.25835246662297 -1.77528920395307 H 4.38603850610900 0.84571330838257 7.21129034150609 H 2.95287763647866 0.10035983828444 6.47192652204067 H -2.14783353973462 3.13049157115467 2.34106373744928 H -2.41220311793059 2.96211426488337 0.58738210133522 H 2.72972043444280 2.14176674768733 4.95627987300360 H 0.04274311225389 1.94249987729609 2.17499850477247 H 5.11686023341562 5.53686660670249 0.20871884910904 H 4.00451272002475 4.13781255044187 0.13113861160935 H 3.62472312695915 5.63074903117610 -0.77606441703369 H -0.44319871295360 -0.52013674782003 -0.60424379147289 H -0.19538043580381 -0.34255173653123 1.14529712370088 H 2.65933836862643 7.85093302065025 0.57729284773768 H 2.61183938933195 7.86379686226799 2.36535795079253 H 4.17093085484305 7.90807210334588 1.47672121970104 H -2.16650644430830 0.63578877240829 2.59982922837834 H 6.53465663003272 -1.04383581774771 0.54269829369824 H 4.90452063225313 -1.69656252219100 0.19510810237875 H 5.77451346468062 -0.68383506124263 -1.00382663317661 ###################################################################################### Section 2: t-butyl azide reaction mechanism ###################################################################################### t-Butyl azide C 0.35593404703313 -2.48763017781295 -2.16585662090747 C -0.17896695224091 -3.11668932418630 -0.87604449312218 C -1.14957678593421 -4.26702174544565 -1.18905036467599 N -0.92076118899154 -2.01338516984621 -0.18106440100812 N -1.45795218250262 -2.26661412721593 0.89582065049542 N -2.00016811557584 -2.37617535527781 1.90938587729300 C 0.97484096428853 -3.59977836690013 0.01734388371926 H 0.93124027696047 -3.23408125478651 -2.74790599615447 H -0.47848734353550 -2.11659168674103 -2.79244659054153 H 1.01894187238848 -1.63121672531357 -1.93460863937474 H 0.59325572374862 -4.02116189281468 0.96999579873403 H 1.55500026557363 -4.39239488568417 -0.49621962392887 H 1.66172958727081 -2.76393920018663 0.25621103182233 H -0.62665830430500 -5.07688651860635 -1.73609194650276 H -1.56864047441982 -4.70142667858200 -0.25820791663868 H -1.98995738975821 -3.90885989060004 -1.81580764920925 A - Fe-azide S = 0 Fe -0.93474693852220 0.41844756548325 -0.16010270976022 C -2.89797422480086 0.46000559865023 -0.19702241323758 C -0.99723305399738 0.90239172760782 1.84837826070706 C 1.00329631094890 0.67094700102369 -0.08832627884339 C -0.99445553269582 0.74262104690477 -2.11978673798640 C -3.87529536648479 -2.35795940053685 -4.66232803622553 C -4.20773142879724 -3.15895371475233 -3.40089964512843 C 0.91132984814096 -2.42634517521065 3.98911731507139 C 2.22499024959718 -2.76443499280721 3.26182542696213 H 3.01115429802179 -3.02295465791788 4.00103479218890 H 0.03778063853082 -2.60546156399091 3.32739998892305 H -3.59385095337792 -3.03331729132210 -5.49623980810627 H -5.05807504689526 -3.84796908568633 -3.58202917065257 N -0.74537798208014 -1.58207248011221 -0.23277261754502 C 0.06107501086656 -2.60271784590786 -1.06485742436032 N 1.75232321199049 1.45502361664206 -0.91405641969663 N -3.60220810313818 1.45106498729958 0.41373385204625 N -0.13665373635469 1.66443686223079 -2.67072602032991 N -0.23472461347134 0.74850952668260 2.99986472377209 N -1.92518686766916 1.85242885088555 2.20167983616165 N -3.83739030263702 -0.25777109783209 -0.90677375878506 N -2.02004418207315 0.61040765608135 -3.07168265294755 N 1.88915113671711 0.23946528548049 0.89520853675695 C -4.94384474137275 1.36793037648025 0.10061257616571 H -5.68267779892609 2.06419746085954 0.50753082878814 H 0.76874759963671 -3.09180358248528 4.86428583480974 C -0.69852910608405 1.57654796684153 4.02169714794618 H -0.22548802611204 1.61068881166059 5.00707577315750 C 3.15147314132150 0.79171506171840 0.69371725069315 H 4.00228099828306 0.59745359493829 1.35136507794350 C 1.01928854071106 0.02914257012393 3.22738696352174 H 1.77333874587912 0.80691791158980 3.48175675343505 H 2.08783336630115 -3.66855893912592 2.63405978876761 C 3.05264198394444 1.55220219442943 -0.44127083437210 H 3.81376474957421 2.14638110578047 -0.95395302053045 C -1.76005390278297 2.26480919090756 3.50411031312082 H -2.40085944624436 3.02332881306041 3.96113182118558 C 1.31478048731885 3.78150141131044 -2.02579748475319 H 2.32623963667664 4.14228053519058 -1.73927033009612 H 1.03878674352231 4.33630037473479 -2.94811843185280 H 0.61325873256129 4.10101016827848 -1.22830052965535 C -1.81110616250859 1.49264416492349 -4.12783141249726 H -2.50905372618964 1.57989188479581 -4.96587653227523 C 0.91157874554119 -0.96124866243332 4.42929519297322 H 1.76603520634887 -0.78677249933275 5.11697677522096 H -0.00540205826090 -0.72815772445792 5.00347051507010 H -4.78186529865787 -1.80621066387560 -4.99839201744320 C -5.10962280059139 0.29744732310458 -0.74156409446935 H -6.01147348586176 -0.12027367461212 -1.19464389970183 C -3.09059645737960 -0.39058556003900 -3.24029150701020 H -4.00270756358892 0.18027932915310 -3.53073016074956 C -0.64163474344875 2.14571972185221 -3.86642599967512 H -0.12975024327174 2.92196416541687 -4.44095289981742 C 2.71487971081616 -1.57889399883340 2.39843740679842 H 3.43827474487142 -0.96435504508417 2.97622105815386 H 3.26483977446641 -1.93492995176028 1.50644760916810 C -4.54255573087995 -2.22018051274923 -2.23846139586031 H -4.72589375333894 -2.78324128322111 -1.30053495785530 H -5.49140800222806 -1.69671148799664 -2.48439247344999 C 1.54193054409323 -0.67816291897361 1.97399974030539 H 0.72936022795118 -1.30597026306097 1.57713450700867 C -3.44987444439461 -1.17317599619929 -1.96730319855760 H -2.52899333265667 -1.67307391419852 -1.62010845382080 C -1.76520066298374 3.21799102416123 0.05427213466727 H -1.18456919144969 4.06929288726164 0.46917205104735 H -0.94653850554728 2.49057122578019 -0.23565286132224 H -2.22594139019785 3.53509491903775 -0.90327598090934 C -2.74631815337301 -1.36204191169463 -4.39011005076670 H -2.50417325281988 -0.77890047950025 -5.30058613747832 H -1.81806494309338 -1.91149663930994 -4.12200822162076 C -3.81263724427644 3.68142941997651 1.79872438445173 H -4.43394183879873 4.17136169496487 1.01890797219774 H -4.51085356554461 3.24937955641977 2.54955250321691 H -3.25426554559163 4.50077579927835 2.29841542812610 B 1.31836278740780 2.16735247511497 -2.25176196182186 H -3.34165818446772 -3.80343950568474 -3.13542196157057 C 2.35091848066723 1.69391263994827 -3.43242616066136 H 3.39493432324428 2.00921361081447 -3.22043700242440 H 2.36320713917832 0.59017434973225 -3.56908412710748 H 2.09006616366191 2.14037778708496 -4.41512013304349 B -2.81556264352007 2.59486552388914 1.13374221509539 N -1.38575312831910 -2.09200884922518 0.71499273099943 N -1.99043490579368 -2.54251533661899 1.59382201120842 C 0.57246463279558 -1.90357548542412 -2.31951250288784 H 1.20574732372317 -2.61490838704232 -2.88554629390359 H -0.25133652477377 -1.56914181127017 -2.97180347219638 H 1.17116912069409 -1.01202605459250 -2.06262133591093 C 1.25332994017675 -3.10727192780481 -0.24499204584970 H 0.93657413266406 -3.52768166007654 0.73001476294825 H 1.76686053692857 -3.91486709116512 -0.80348166357968 H 1.98321685383611 -2.29682593186451 -0.07777051098863 C -0.84785090159510 -3.78939027665565 -1.41934589079609 H -0.26765348317808 -4.53637872125824 -1.99513005506653 H -1.24046060996982 -4.29690648639843 -0.51499374167074 H -1.70471556654162 -3.47611599548539 -2.04290567815661 S = 1 Fe -0.80111125450215 0.26518026710844 -0.25422770925242 C -2.75965753456514 0.42533139850313 -0.23027449294622 C -0.78565610295013 1.09584469767718 1.58952080431671 C 1.14561400140933 0.43042513051554 -0.29329886691562 C -0.89593321332943 0.78726015293827 -2.19849349409099 C -3.71023175275278 -2.23086915847623 -4.82924575617186 C -3.93667291414363 -3.10921117035839 -3.59700565828112 C 0.79142371359832 -2.08000875985897 4.08090977230753 C 2.03936191778493 -2.71091550920784 3.43798617381482 H 2.79588277185896 -2.93529635344966 4.21809969698075 H -0.10318586830188 -2.24963256033192 3.44563020724082 H -3.42420874292643 -2.84758637821042 -5.70587063518636 H -4.74028217970704 -3.85173190991755 -3.78027594512784 N -0.83593037418160 -1.95941515260119 -0.09144918240253 C -0.14473131613890 -3.08530382962491 -0.85190785415869 N 1.89862728891058 1.21063709685409 -1.11797256926957 N -3.50922632935077 1.35585931262680 0.42381857000638 N -0.05806413864344 1.76049420249244 -2.67596374501590 N 0.16057684596678 1.10443832947707 2.61228410348527 N -1.63033505552221 2.12931379678042 1.90364326384687 N -3.67063650286536 -0.30417404075544 -0.97903638706360 N -1.92560121573313 0.71612838855337 -3.13970249276918 N 2.04604169878999 -0.10906771555938 0.61381916018822 C -4.84756815654806 1.21183538659128 0.10465153233792 H -5.61968609446727 1.84977947653004 0.54159495808460 H 0.56612315346602 -2.56652230180196 5.05127172575418 C -0.08741022010958 2.14246698956443 3.49985056609303 H 0.54091478268608 2.32559386004517 4.37634009045580 C 3.33737262456916 0.34387190463480 0.35531194257368 H 4.20849892874365 0.03402913125664 0.93828175833495 C 1.25640225404462 0.18481190937938 2.93647874027830 H 2.15284377151173 0.82884578179831 3.07081026796073 H 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4.10034256624004 3.78007652932664 C 2.80210651166230 3.68388822631217 5.22101814851626 C -1.20378850375522 -1.76012218059860 2.71012378671674 C 1.09220948431742 -2.76210949554628 2.58502947545525 C -0.11108123501532 -2.60572290914543 4.77445616388983 H -1.52144609992151 -2.75631407923988 2.34217468627150 H -1.97815370926546 -1.35829686637917 3.38617774712480 H -1.14288902415954 -1.07628278295476 1.84384355922975 H -0.71409493943689 -3.51795098308749 4.59174442438317 H 0.82234791083912 -2.90976588310492 5.27902885753316 H -0.68871642599858 -1.93800190735828 5.44319430832551 H 0.61557465263520 -3.75335059039610 2.44861065752823 H 1.27440133358856 -2.33833930267683 1.58231990183854 H 2.06718078272364 -2.92388562324876 3.06911979705154 H 0.67836260687270 4.47585781384123 6.55661138950360 H -0.58135430928199 3.35497974673944 5.91639037756506 H 0.71450040430117 2.73024327673986 6.96219795933028 H 2.77063224677181 4.75976794718219 5.48517663919378 H 3.24558738900491 3.14335248571729 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6.16129697065289 1.74796138220920 5.65780293929491 C 5.57299224414622 1.20882994495713 6.76722593449816 Fe 2.69447452716695 0.29389554880398 3.72495639327683 N 0.66545268605556 -0.46990117143558 3.69661675479201 N -0.24915248936104 0.24315992003833 4.35288682354417 N 0.00482154357871 1.45319266107709 4.65860617253527 N 1.25279778369125 1.85327875942449 4.74992051309951 C 1.28668107592911 3.34255112726455 4.99419648042072 C 0.40823518365474 3.65659851184220 6.22827315293554 B 5.62741786238256 2.32442466163263 3.20889627605551 C 6.36108566733047 3.75189118890220 3.50937032764116 B 4.81882971418618 -2.53672258681098 3.03113368264030 C 4.82121165901622 -4.09114940212086 2.53003545201904 C 3.15051092797600 -0.69192163983694 1.98161556872681 N 2.81246330938288 -0.39994604950078 0.66248174698007 C 3.59893342726576 -1.14697562796431 -0.20411612203792 C 4.41560182799576 -1.91619124122489 0.57576994709651 N 4.11909634136085 -1.65031423778293 1.90197087458999 C 1.71833278547900 0.41102781259945 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C 7.20761157239960 -3.33019460875712 -0.54342046956069 C 8.44731376650454 -3.87831576178490 -0.73991942766766 N 8.62640599578504 -3.00657550896777 2.70456951048217 Fe 8.85469670552621 -1.07195155591472 2.83141835322585 N 10.71771826469806 -0.94173980499203 2.13842333020434 C 11.99291701437486 -0.70195548152996 2.86688270340123 C 11.79924999584903 0.31184635572865 4.01527025189098 B 5.87137772797140 -1.93448726808777 1.14227356865232 N 5.91542344811803 -1.44623960729937 2.65187930035876 C 4.71761226438573 -1.20904773990211 3.30774311565323 C 4.99030622591849 -0.55767870828537 4.47712257341433 N 6.37228282722569 -0.41077682979781 4.52602074056487 C 6.96433930954562 -0.95540604141396 3.39281708973976 C 6.98840138461149 0.14507262689115 5.73412216321318 C 8.46516653729439 0.51480721485821 5.54716751319997 C 9.05084947212874 1.10013497216270 6.83829373543038 C 8.89953792496066 0.12706377706897 8.01089293469756 C 7.42863828739711 -0.25017877024177 8.21470368042002 C 6.82340966993592 -0.81772446525657 6.92842277269010 N 8.68324693689699 1.37707771836545 4.39711255451884 C 8.87018954280685 2.75356293789000 4.38638197805392 C 9.23579406311483 3.06462436806304 3.10131748675296 N 9.26952718895429 1.89099600772255 2.35791299019318 C 8.92477857781548 0.84068261603763 3.14850418381881 B 9.66588644450600 1.93511539456004 0.82988765287471 N 9.95483517201919 0.45542306989989 0.26807031474235 C 9.80609758139529 0.25847979367969 -1.09222162666449 C 10.29860295768994 -0.97269947524187 -1.41973469429011 N 10.74558751564750 -1.56211908701038 -0.24611474529295 C 10.52620733342467 -0.67362061065121 0.82717897380009 C 11.27648032457614 -2.93157323055214 -0.27307160608888 C 10.54262238507019 -3.91187510397467 0.67464589895295 C 11.05751266475720 -5.34126212847671 0.44284699505139 C 12.57804170603969 -5.43594823983289 0.59807883400954 C 13.28762978614047 -4.46430852249105 -0.35117658481398 C 12.80099397033522 -3.02951117440862 -0.12446637501435 C 13.08200721914815 -0.13203874177526 1.93918716393344 C 12.46476575403391 -2.02436749189246 3.50922045172572 C 11.02831086960598 2.82040080248998 0.64778584855503 C 8.41633478918337 2.59615104794951 0.01313563679597 C 4.49251690479734 -2.76160838689179 0.86489220193285 C 6.03699998928999 -0.60480915997685 0.21377076047502 C 8.35150137978701 -4.01393035488095 3.75499565779923 C 6.83907255154422 -4.22644320440480 3.98825154064688 C 9.00530230201569 -3.50560739746872 5.04681123005580 C 8.97959222312471 -5.37490671334380 3.38888810351447 H 9.01056471381523 -0.42684923316527 5.30421548382055 H 10.11467107633407 1.35720033387851 6.66100788311446 H 8.52686929323575 2.04982080121733 7.08592830383647 H 9.49456878616786 -0.79042184450913 7.80667507656576 H 9.32172471322049 0.57652048178180 8.93299899131280 H 6.85911416816433 0.65470419478590 8.52443037021243 H 7.32079669439949 -0.98436021469912 9.03927041325386 H 5.74809454113541 -1.04881584783675 7.06528007285219 H 7.31624183852753 -1.77757848476162 6.66654730084070 H 6.43957465311094 1.08889296454719 5.95872643174212 H 8.73365578072183 3.38928615712079 5.26455966039770 H 9.47551328433810 4.03539681585009 2.65997298115591 H 4.33159384756706 -0.18482707330647 5.26673014039505 H 3.75582946894414 -1.50512565368405 2.88609994644864 H 9.35325876091757 1.01741988007655 -1.73218122173979 H 10.34434184228241 -1.49468495716035 -2.37955735925982 H 8.76511180577690 -4.16132929243670 5.90769422258831 H 8.63874989258300 -2.48460966518117 5.26787918777636 H 10.10608484834098 -3.45541783624533 4.93863079510039 H 8.89912794448229 -4.31317892237109 -1.63599822694225 H 6.39239623030523 -3.19372635070785 -1.25772279252486 H 10.82941835196006 3.90665931851317 0.77191409924842 H 11.44196484193147 2.69678745091048 -0.37544749870806 H 11.83397096590251 2.55893337105036 1.36549709221450 H 7.51937001011775 1.94402197301608 -0.02983797547576 H 8.67587890706470 2.89043662275361 -1.02655685054618 H 8.10861519097368 3.53453038044440 0.52077266263891 H 11.04475111200528 -3.27595224378477 -1.30397889365358 H 10.69937576890585 -3.59091857699611 1.72637441936690 H 10.54089823944744 -6.02727920268828 1.14109989544955 H 10.77294911042998 -5.66434127689586 -0.58412828900813 H 12.85580979937548 -5.19512677322238 1.64837425780700 H 12.91452511770181 -6.47759308837418 0.41730318580527 H 13.08518958461207 -4.76636279046422 -1.40359526604235 H 14.38769746061902 -4.51508100262841 -0.21759513678777 H 13.27723171267941 -2.32487903798098 -0.83644728409376 H 13.08777623599899 -2.70404739425956 0.89227965750317 H 14.02334790264783 0.02168956905459 2.50393049917840 H 12.76713485566235 0.84404059542620 1.52528185996477 H 13.30769402993998 -0.79762210805176 1.08809425142463 H 10.07835455521936 -5.28367238140025 3.27832589136217 H 8.56047867233304 -5.76910981005754 2.44094098076809 H 8.77763320990907 -6.12443693437366 4.18098957410401 H 6.66669949847594 -5.04068315767253 4.72229198146916 H 6.33153069611338 -4.50521216366351 3.04297746387957 H 6.35271253566500 -3.30966037575198 4.36787187357503 H 4.32226777274547 -3.58195340124764 1.59615755373503 H 4.50167611020206 -3.22939191068224 -0.14116900930994 H 3.59541941787258 -2.10745683007701 0.87523295689930 H 5.24727243306183 0.13826965000126 0.45425176052522 H 5.96472267533839 -0.81760958277509 -0.87392706099591 H 7.01554433582181 -0.10867383472351 0.38832583639285 H 12.70355495884293 -2.79324855275313 2.74973478250466 H 11.66091370727608 -2.43275456324663 4.15188456543094 H 13.36805499336661 -1.87169966557131 4.13491405631239 H 12.74650175197740 0.43669663233312 4.57899437679680 H 11.02851678767965 -0.04903086286213 4.72252925978414 H 11.48721562082400 1.30230205049254 3.63601060337349 S = 2 N 9.10163712891903 -3.81114780852685 0.47704822695453 C 8.26202688053364 -3.30722399113176 1.47523785108287 N 7.05631157168308 -3.02751161548946 0.87552491210889 C 7.14169147532471 -3.41686197225676 -0.45379165740095 C 8.40035680873970 -3.88862104130355 -0.71380428305764 N 8.66654754742636 -3.13523500833615 2.74999892603527 Fe 8.99773876453790 -1.16759258477780 2.91116309807001 N 10.90729854274222 -0.98731819019593 2.05552290970729 C 12.15261969977095 -0.70707408979222 2.80987029478321 C 11.93335871111363 0.31367882521312 3.95052651410004 B 5.82157211435299 -2.03986919069091 1.23290324779473 N 5.82829137160463 -1.48970207664927 2.72437381860409 C 4.61486973248613 -1.16592924684139 3.31708931783614 C 4.87501559363207 -0.44702705152575 4.45135707956134 N 6.25965395513576 -0.34380963373882 4.52924743738257 C 6.86095034613496 -0.98470166315805 3.46500419468231 C 6.88305029425263 0.24491895716639 5.72134918395398 C 8.37391874490266 0.57969164038075 5.54537242914928 C 8.96947580421152 1.15020134955070 6.84043458693343 C 8.78354476627965 0.19444020396065 8.02126148519316 C 7.30083918788289 -0.13477589129529 8.21687168184828 C 6.69325729683323 -0.69644539957523 6.93017333768625 N 8.65566709685902 1.43711465726307 4.40017314622384 C 8.73952153315941 2.82333203712466 4.37159686940114 C 9.17028870594088 3.13962331318095 3.10633473996110 N 9.34419058953028 1.95567019096877 2.39689922320055 C 9.02941072911351 0.90410622591783 3.19011122164113 B 9.81514740078542 1.99092504996027 0.88052239166694 N 10.05897348612324 0.50765477305431 0.28563596309899 C 9.79072463122329 0.31677742339797 -1.06083811530831 C 10.19322545315623 -0.93513188970299 -1.43143967268148 N 10.72341634762040 -1.54300052270597 -0.30449147655602 C 10.64815737042848 -0.64964604469790 0.78331402104788 C 11.24073068976132 -2.91374892956308 -0.35568578905383 C 10.54624059609964 -3.90194790837912 0.61893715622818 C 11.06243211159993 -5.32911935844767 0.37439885470341 C 12.58709402807087 -5.41522690491180 0.48299192257930 C 13.26045408196590 -4.43935660098370 -0.48762826963824 C 12.76926767515122 -3.00876080355103 -0.24726670253129 C 13.25975809779087 -0.14847973609973 1.89712769414283 C 12.61538747120458 -2.02786540781903 3.46481293830541 C 11.20383927878493 2.84151612392470 0.76605000133241 C 8.60463856336206 2.70113277250619 0.04185140910784 C 4.44659194022733 -2.87570167566507 0.96538236921095 C 6.00360921657055 -0.72878686908804 0.27489358633719 C 8.35489145319597 -4.14117540069476 3.79100411048696 C 6.83870459044517 -4.36662614007248 3.96905790727850 C 8.95558827216220 -3.62583042849862 5.10755141838288 C 9.01664185095920 -5.49076489282673 3.43844955808725 H 8.89441642557090 -0.37720760331019 5.30660193968237 H 10.04167410635389 1.37078815812469 6.66327870918908 H 8.47846643293714 2.11981604174978 7.07849019797633 H 9.35088434581369 -0.74306530825297 7.82955410873798 H 9.21387418603806 0.64020305497472 8.94142186860553 H 6.75587658205573 0.79014807678083 8.51127480683229 H 7.16183228485992 -0.85706770907612 9.04727690435385 H 5.61224566196641 -0.90464869922552 7.05955603279992 H 7.16782930096608 -1.66883093102022 6.67691937147440 H 6.34338416914745 1.19904618961598 5.91982402352217 H 8.50364958449860 3.46414527622455 5.22544576587735 H 9.36486942543146 4.12047333254548 2.66340554914733 H 4.20363980649770 -0.00858298732136 5.19612199613043 H 3.65523614214894 -1.45082028097176 2.88169848585546 H 9.31653715112521 1.09058270378343 -1.66537457854003 H 10.12758930682212 -1.45271327505029 -2.39265789932410 H 8.75443645243522 -4.32474676897975 5.94426303837596 H 8.51571599138110 -2.64073544691372 5.36020304622612 H 10.05225368322027 -3.49600974535480 5.01191275878631 H 8.83989151200966 -4.26863869843072 -1.64026335133090 H 6.29771265874676 -3.30047132622090 -1.13701703219512 H 11.03256343679827 3.92658823987341 0.93457029769354 H 11.63862837581736 2.74793621620735 -0.25158830952855 H 11.98356093494173 2.52670018191843 1.49056364847780 H 7.69128427720161 2.07174493434767 -0.02313858401337 H 8.89407045464828 2.99615963079671 -0.98935396574053 H 8.30877454944778 3.64344556410961 0.54806061309719 H 10.97769170798323 -3.25426041149138 -1.38078964832772 H 10.74413122568285 -3.58007662787628 1.66305982338070 H 10.57164553032380 -6.01352859011805 1.09304113006652 H 10.74662149670456 -5.65880288626131 -0.64138531822421 H 12.89506927836664 -5.17114406726951 1.52406858527335 H 12.92384807178994 -6.45514860124093 0.29292584831050 H 13.03083299537500 -4.74436764571496 -1.53369059225833 H 14.36437610066610 -4.48107394349991 -0.38567806107250 H 13.22395456944383 -2.29895851074190 -0.96801678649306 H 13.07596752535247 -2.68425621802034 0.76439103869382 H 14.18346178631637 0.03706247103537 2.48192982835242 H 12.94319931514712 0.80885036635700 1.44297670910674 H 13.51395975770937 -0.84119642734184 1.07534833650900 H 10.11495650779861 -5.37457534085022 3.34386762228983 H 8.62173906494676 -5.88767145117344 2.48092297320097 H 8.81595340909815 -6.24880227374046 4.22333103577252 H 6.64765783556195 -5.17102348058592 4.70906424712734 H 6.36692215456923 -4.66367966314362 3.01130968187523 H 6.33636351372292 -3.44501024011677 4.31505144193933 H 4.25821569225513 -3.65574308388361 1.73514721991717 H 4.46827420059407 -3.39579286193397 -0.01413550206704 H 3.55244198403775 -2.21857787964836 0.92616254640684 H 5.22788594515142 0.03098894773661 0.50952212991628 H 5.91693452577794 -0.95909364461780 -0.80789663962612 H 6.99257686569303 -0.24318645935824 0.43008602272388 H 12.87313615389243 -2.79117826175412 2.70474985941102 H 11.79639067255637 -2.44387644804059 4.08567543432642 H 13.50274226059250 -1.87371566618419 4.11244632990841 H 12.87093777550649 0.44945980185692 4.52792871752736 H 11.15029497961046 -0.04374095933842 4.64838510513729 H 11.61712925909876 1.29719766145868 3.55809936906234 ###################################################################################### Section 3: Mesityl azide reaction mechanism ###################################################################################### Mesityl azide C -0.26805638109650 -5.67664152019734 -1.79229279617443 C -1.24052907465483 -5.64897899269832 -0.77489926928067 C -1.49284380869099 -4.51064687712540 0.00832016915133 C -0.72385289994660 -3.34224276959136 -0.25220929493126 C 0.26696638644608 -3.33434758675991 -1.26913629517888 C 0.47268380037813 -4.50382031384780 -2.01823668535195 N -0.85000495729637 -2.11941049588817 0.43886288840640 N -1.64152799497731 -1.84946298802413 1.33941982765647 N -2.29428655767605 -1.40694228629037 2.18349313133990 C -2.55004898570889 -4.56118387112842 1.08339584175049 C 1.07076432967080 -2.08834016778336 -1.52592211138867 C -0.03411581517784 -6.92791527378967 -2.60038690923904 H -1.83569160959800 -6.55535567948571 -0.57563878685505 H 1.24157427981695 -4.49344750280446 -2.80753113355356 H 0.32432308340717 -7.76180362753065 -1.96045481988875 H -0.96900254474584 -7.27776400816016 -3.08591808468813 H 0.71981291889532 -6.76621819406784 -3.39484713451274 H -3.36661125945164 -3.83041639406624 0.90936769340534 H -3.01042678768792 -5.56642295049862 1.12131722854661 H -2.13758922906430 -4.34815346035989 2.09101539781964 H 1.62346614164114 -1.77133332526213 -0.61746227852339 H 1.80002784867271 -2.24410193286202 -2.34346670984733 H 0.41585611684482 -1.23479378177797 -1.79759286866232 A - Fe-azide S = 1 Fe -0.63492276916093 0.91935375847716 -0.35241365673017 C -2.57393595700475 0.67567603740915 -0.37130349725058 C -0.72166257586671 1.27813224747036 1.61657440257857 C 1.29127611266665 1.21316132896768 -0.37295730594295 C -0.65460095512451 1.20496133530657 -2.32049392158034 C -2.51201402811839 -2.62473130515081 -4.64471240541030 C -2.87794189551133 -3.30239485731027 -3.32156349658764 C 1.13032622687802 -1.97201315458442 3.58949883743682 C 2.17633881043088 -2.53033326768450 2.59708484704554 H 2.95627979544225 -3.10457290624507 3.13795703101460 H 0.11937665199964 -1.97713672832252 3.13482614014797 H -1.96444162416381 -3.32749277247959 -5.30608806032926 H -3.54307783909715 -4.17339323795050 -3.49409620343571 N -0.87756136748124 -2.10525083545933 0.45520331858013 C -0.72051431895354 -3.32922111892883 -0.23574636109567 N 1.99355133888701 2.05266109130250 -1.17960262206852 N -3.47358660431174 1.37700669475692 0.36872163254794 N 0.09270740824471 2.22657839034225 -2.85449995056063 N 0.16560430846090 1.16191588964362 2.68273804219576 N -1.75407265529959 2.04333443830066 2.10210017387422 N -3.32221232647607 -0.15549094666897 -1.17441064099692 N -1.54533591396568 0.84699203029546 -3.32793100273434 N 2.22088790595487 0.62100754180510 0.44908701624005 C -4.76001619981897 1.01008358736533 0.02363316459893 H -5.63943700095916 1.45210625738260 0.49909287619353 H 1.05857025545447 -2.61887109521842 4.48687956436159 C -0.29440291428033 1.89125674401914 3.77330021858116 H 0.25734294373649 1.95745708649207 4.71494174186874 C 3.49477855185663 1.10511374706467 0.17858680313222 H 4.39067610297531 0.76401045388618 0.70452903534974 C 1.44818062978265 0.44152479969851 2.78800429760742 H 2.23033730812101 1.21601138986579 2.95087762482493 H 1.68655056445610 -3.24389104781090 1.90251930552106 C 3.33636133671164 2.00605146488617 -0.85021574679794 H 4.08544054830717 2.60449259563330 -1.37532411626034 C -1.49136332825159 2.43720229283089 3.39787106887722 H -2.17842870738982 3.06956537257600 3.96449778044145 C 0.75984826788892 4.33626659810730 -1.40521314109047 H 1.59897563900482 4.93107683498476 -0.98435163458448 H 0.17570704953377 5.01361801993377 -2.06432638393347 H 0.10065170601184 4.05399374810611 -0.55810448050921 C -1.37865061016435 1.67244117688554 -4.43311598436639 H -1.97871032756886 1.56263710066795 -5.34148515481902 C 1.46742561201719 -0.53579384653194 3.99782431331972 H 2.47801971564806 -0.50887964330739 4.45663505808099 H 0.76617336804259 -0.17825774012149 4.77528423122140 H -3.44131729759093 -2.34158421528317 -5.18863697931008 C -4.68095869040181 0.04157523284861 -0.94924365812594 H -5.46427930621976 -0.51926230121163 -1.46447798450763 C -2.36717384114479 -0.36395905634841 -3.46499316259470 H -3.32533884766032 -0.04224934870648 -3.93296287169762 C -0.36257103258363 2.53533871982496 -4.12279335278778 H 0.07421285945087 3.34336824703245 -4.71399829503774 C 2.84488302460934 -1.40024699223781 1.78889641918647 H 3.70318155329717 -0.97251174259995 2.35098778431064 H 3.26244605458217 -1.78732611267769 0.83804203046952 C -3.55862693397890 -2.31017369619780 -2.37585714401347 H -3.77709270912679 -2.78140909950722 -1.39560071176695 H -4.53821629414015 -2.00988168304481 -2.80955676637235 C 1.81742022609194 -0.30360868318837 1.49391430609295 H 0.89939800878487 -0.78838938646039 1.10499836071227 C -2.70491829377961 -1.05663587103889 -2.13627808397861 H -1.74260035395947 -1.35847917455975 -1.68047743512718 C -2.66845836600916 3.84326558350280 0.41579941463157 H -2.24012473908759 4.67226447232999 1.01826827264120 H -1.92034546321924 3.58286273282929 -0.36330195518124 H -3.55961729357887 4.24299775440448 -0.11413906457462 C -1.66609844439602 -1.37302185906123 -4.40111014308148 H -1.41674192164275 -0.86999338399289 -5.35676321740287 H -0.69859479793386 -1.65207066259212 -3.93017480544234 C -4.24972010609591 2.86113128205358 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3.34615938312374 H 4.28921651261209 3.24668926353470 2.42718402166225 C 3.49285103714344 2.15498792146934 -0.27762730519060 H 2.67079082600134 1.93166210255474 -0.98791778822593 H 4.40637168870415 1.64888575330993 -0.65655716933313 H 3.68248591586815 3.24892455241675 -0.32755657028673 C -2.62189094788011 -1.26831713737651 0.29337087535768 C -3.07288747834267 -1.06127851228587 1.63950401693010 C -4.44908551917194 -0.95025623769787 1.89972145850677 H -4.77111266964264 -0.78791418701446 2.94239059628416 C -5.42397555637213 -1.06161805311537 0.89229497657313 C -4.96571710064397 -1.33050594269373 -0.40950117145234 H -5.70094648700330 -1.45182878583593 -1.22269305350560 C -3.60223726579494 -1.43845656467122 -0.73350119079015 C -2.10647517533548 -1.00736212765775 2.79620942054754 H -1.22155715313741 -0.36293939623931 2.58875816090057 H -1.70234119275933 -2.01615798546692 3.03099481670134 H -2.60425544492100 -0.63718303976829 3.71349702860014 C -3.20304605124563 -1.70568096788385 -2.15895027373851 H -2.56717023323406 -0.89312537069218 -2.55737217023211 H -4.09553641719710 -1.79320508184137 -2.80736983352500 H -2.61596360628323 -2.64098466005424 -2.26801886770355 C -6.88998607574021 -0.87453662823604 1.19222418704728 H -7.52929992337819 -1.41627357030415 0.46691814110885 H -7.18179178143935 0.19826946342685 1.14264463449077 H -7.14917297215215 -1.23058670051927 2.20983973272364 C 1.90371175717668 -0.72324425437621 1.05568516728504 ###################################################################################### Section 4: Octyl azide reaction mechanism ###################################################################################### Octyl azide C 5.37167047399278 3.65112435360806 4.87098838220301 C 6.25436701378164 4.51658244107684 5.77084721292783 C 5.67930612051181 5.91199951244917 6.03191495520197 C 6.55628452382528 6.78680376311392 6.93119494995960 C 5.97766952241079 8.17896409106801 7.19584158739585 C 6.85767336624362 9.05437714748524 8.09192686756538 C 6.26895043412999 10.44088076885136 8.35787917666534 C 7.15838314756076 11.30163758729036 9.24719921556562 N 6.52189725697343 12.61041942787039 9.45741691990692 N 7.10007823581582 13.44767502209255 10.14745530902042 N 7.53084851172631 14.31953119435027 10.76865952557868 H 7.32709567008788 10.79541753276127 10.22658573186125 H 8.16071225424982 11.43339390595719 8.77622005383401 H 5.27041072939702 10.34827230671316 8.83667787935203 H 6.09949064548846 10.97644786668887 7.39898648040779 H 7.03041024330865 8.53143117616128 9.05997215993135 H 7.86386519196229 9.15962732365497 7.62622671608051 H 5.80854835480348 8.69942393753877 6.22610920839865 H 7.56656121527801 6.88881103463238 6.47355945338671 H 6.72165020147009 6.26679509202388 7.90215409589774 H 5.51676522403519 6.43046072522449 5.05949596279258 H 4.66765044167095 5.81346640628308 6.48760624617790 H 7.26570246649225 4.61900071147341 5.31753586361184 H 6.41617567476029 4.00192798328052 6.74435723995459 H 5.22240855866709 4.12395879319569 3.87764198251119 H 4.36598957461030 3.50087242145004 5.31669253295421 H 5.81407923767497 2.64896639119130 4.70043458022626 H 4.96970970907099 8.07786108251345 7.65734471063071 A - Fe-azide S = 0 Fe -0.86128571090534 0.57487954445433 -0.17261444681380 C -2.81914589460716 0.68217286965799 -0.24371972387762 C -0.94973458665434 1.14656275942545 1.76504465353761 C 1.07004008620121 0.82913532626821 -0.13954746248679 C -0.84705717739004 0.84577902035306 -2.14922957437194 C -3.26144643112340 -2.69091309377367 -4.40188303828270 C -3.75606781174879 -3.27285323273127 -3.07282391122194 C 0.62053246735065 -2.22499058134215 3.87627638960533 C 1.77948192886146 -2.78391301895344 3.02086355958023 H 2.51738961773617 -3.30279760104984 3.66671437272397 H -0.33065532564074 -2.23300250214554 3.30394425413440 H -2.81617142551207 -3.48416984558365 -5.03706782876359 H -4.52844953949626 -4.04967042332533 -3.24738125395594 N -0.80852204396075 -1.45078842521982 -0.00502353209444 N 1.84739806463162 1.58357470561755 -0.96257757369882 N -3.56469497192858 1.65403815736960 0.34311142289298 N -0.01917883989536 1.79138592643274 -2.70601415221213 N -0.16154664481182 0.98230919287687 2.90403227670567 N -1.86563904560540 2.10303453519144 2.12681726623182 N -3.71234730444692 -0.05506894459191 -0.99349668371143 N -1.83159540830869 0.63201318481445 -3.12153694280960 N 1.93744943803731 0.32898571338288 0.81653959159879 C -4.89057386280399 1.54135815690799 -0.03154847043367 H -5.66073388308129 2.22226129826949 0.34087983597561 H 0.44280097135540 -2.87481893045586 4.75657695806021 C -0.59088872592287 1.82862488994845 3.92184796457165 H -0.10019921508168 1.86745545255135 4.89850385883994 C 3.23148676080662 0.78594002930164 0.60082253426752 H 4.07744438648318 0.51324402812011 1.23761347623315 C 1.05705884627402 0.18829681730952 3.12774726485549 H 1.85974462494890 0.92078805157802 3.36643921964306 H 1.38899855323014 -3.55538256735030 2.32348539129376 C 3.16151724592930 1.57706135515328 -0.51873678665363 H 3.95048453521114 2.12974859443478 -1.03519281119509 C -1.65682615727573 2.52492372963300 3.42173628472786 H -2.27752655008963 3.29191178718684 3.89112995803934 C 1.29097476151519 3.95709211229533 -1.92282869614541 H 2.27837350327838 4.36206453834798 -1.61240811636883 H 0.97349452309171 4.54678194852180 -2.80973492959416 H 0.57123896350003 4.17576189848383 -1.10794233190872 C -1.63199695731107 1.47219460280034 -4.20799349892124 H -2.29799064089538 1.47470601910763 -5.07640134629651 C 0.91563278237418 -0.79214892004091 4.32684554341453 H 1.86192171450798 -0.77768553374801 4.90769554305832 H 0.12542941746696 -0.42605523160773 5.01036070036022 H -4.12987435778693 -2.28752040933475 -4.96912796299375 C -4.99957461592245 0.46791826623775 -0.88165965973071 H -5.87001404524064 0.02913880655577 -1.37582884566492 C -2.80439257696865 -0.45855051796639 -3.25885638111668 H -3.69965297271845 -0.01103288291305 -3.74706074060721 C -0.50757057044422 2.19990892091626 -3.93357677464400 H -0.01557024284267 2.97801239672608 -4.52266447503227 C 2.49447047969816 -1.66987827215245 2.22348175218302 H 3.33248092916430 -1.24392707659281 2.81664555973987 H 2.94476334979314 -2.07162903937597 1.29388326675259 C -4.31116320000752 -2.17044004332065 -2.16514726063243 H -4.62459390759539 -2.57669039587180 -1.18185950402608 H -5.21831806944353 -1.73427595706073 -2.63833983008579 C 1.49332509134756 -0.56610241507382 1.86865913197347 H 0.59534456012834 -1.04867785869511 1.45309314245672 C -3.26841282021382 -1.07119104001369 -1.92939801932278 H -2.37715132410615 -1.53313127412841 -1.47578230833329 C -1.98869272971382 3.68646389563420 0.08004502990598 H -1.42059718933427 4.50646276939398 0.56804858050571 H -1.23205611206225 3.03590589677639 -0.42257122119219 H -2.60394454749233 4.13093793026818 -0.73063474733719 C -2.24489384427337 -1.56844421557769 -4.17285178383563 H -1.92382113836245 -1.11964731783299 -5.13455639608001 H -1.32420660435428 -1.97415660118051 -3.69736303537102 C -3.97659095347599 3.70204507496447 1.94204221075256 H -4.69682651884942 4.16645723726931 1.23505906088976 H -4.56973859971045 3.11954656601395 2.68140180385975 H -3.51007610582780 4.55222577268419 2.48317559415002 B 1.39989358225952 2.36765758976788 -2.25140351393805 H -2.91098496107315 -3.78320192540326 -2.55799158695767 C 2.46808761442407 2.03263540623055 -3.44675613368000 H 3.48768595574675 2.39793635844033 -3.19967426666021 H 2.54969020854156 0.94231791626770 -3.65169799786691 H 2.19770019945496 2.52802028129476 -4.40274002209520 B -2.87646554366057 2.82525996722477 1.13648345135915 N -1.64582475121943 -1.88387325556062 0.82376138833587 N -2.44027808716241 -2.15687772707506 1.61936837025761 C -0.06776984789711 -2.51841553846766 -0.74538955273760 H -0.80279717021409 -3.08443462800312 -1.36374265885852 H 0.35190673036246 -3.23726095979118 -0.00608624981192 C 1.02015087989583 -1.94386006099127 -1.63720381206627 H 0.59132004560955 -1.08516925676663 -2.19281113850312 H 1.82867972616309 -1.51129428357311 -1.01574341066639 C 1.60629240102674 -2.97194279913820 -2.60570317077623 H 0.79315885944924 -3.41040562793179 -3.22957347100052 H 2.04655879514177 -3.82740092429146 -2.04409761133692 C 2.66927977563629 -2.35420520030011 -3.51902335214764 H 2.21307016129474 -1.51021388560967 -4.08277322555615 H 3.46124503302141 -1.88755502377818 -2.89136616761728 C 3.30857022183775 -3.33767725441681 -4.50069810122666 H 2.51385085944254 -3.81072205288944 -5.12179915394155 H 3.78066246247169 -4.17320662416720 -3.93517303688364 C 4.35084208057307 -2.69184534588906 -5.41759402897907 H 3.87505599266385 -1.85804235607451 -5.98195347388475 H 5.14018604086179 -2.21250395263318 -4.79493318903259 C 5.00499886749025 -3.66398405809955 -6.40367081123118 H 4.21332379346609 -4.14415719698918 -7.02151168655624 H 5.48218802635289 -4.49350014199444 -5.83523336421662 C 6.03881325438413 -3.00138145972348 -7.31514121105521 H 5.58050988504730 -2.19106927564301 -7.91990679866223 H 6.86098572101371 -2.54409235440146 -6.72567141759791 H 6.49525320891473 -3.72674386184942 -8.01853221110480 S = 1 Fe -0.75219130189002 0.57644691307514 -0.24022460538469 C -2.71029624175144 0.69018373079448 -0.32274263267578 C -0.86494935614345 1.25957568164232 1.65391402022308 C 1.18801040772053 0.80646030686887 -0.22384497384870 C -0.71810237474309 0.97835057190070 -2.21812805573763 C -2.93211917449434 -2.60781657177194 -4.59213249569724 C -3.37962343522595 -3.23955111796440 -3.27024556523075 C 0.60203145216400 -1.98207954627624 3.93097364043097 C 1.71946007166933 -2.67987831967780 3.12391182513956 H 2.42796704339612 -3.18847744209236 3.80960830280729 H -0.34904355170243 -1.97219769385118 3.35807055355036 H -2.45031402420636 -3.36267133033046 -5.24709336100121 H -4.10634517346990 -4.05817489470132 -3.44944151525674 N -0.81853990610361 -1.61418076516878 0.07523124398237 N 1.96581213839154 1.58438251003857 -1.02339321349805 N -3.53349458453621 1.57214471616739 0.30308880680276 N 0.11100974401769 1.94794742304744 -2.72010398172609 N 0.01627832961108 1.19497509219052 2.73562942372821 N -1.78296053426184 2.21193773371031 2.01426805715015 N -3.53654771790158 -0.05258536399324 -1.14690895716788 N -1.63801161530476 0.74038923040191 -3.23942664090664 N 2.05527648692871 0.24334292824614 0.69026608331516 C -4.83859275932347 1.39823955471750 -0.12411395322705 H -5.66227170623052 2.00304040385985 0.26296854328361 H 0.38365527529984 -2.54815946871207 4.85866935095747 C -0.34388385830802 2.12003009698713 3.70649982532709 H 0.21923149175061 2.24629858714400 4.63562709828102 C 3.35969626896041 0.66825464374997 0.46516268923685 H 4.21094957819154 0.33408610685783 1.06464767858026 C 1.18561027793975 0.33506011810432 2.99630385967977 H 2.03847776705580 1.02679103019168 3.17318730664314 H 1.27796274082864 -3.47993287724348 2.49260873937610 C 3.28942844739188 1.50926499716523 -0.61913029018151 H 4.08441233469081 2.05669090820001 -1.13164299933845 C -1.46566753094256 2.75093506899594 3.24418092647450 H -2.06271388833201 3.54220069667474 3.70248430912120 C 1.00188273642132 3.98300470320538 -1.28849790250764 H 1.90340611137572 4.48826890554582 -0.87933559841664 H 0.49160327086201 4.71320304245648 -1.95247794338774 H 0.32137669767924 3.78192087126592 -0.43535797422929 C -1.39607839059284 1.57956645224931 -4.31542776493635 H -2.00425597175643 1.55778223083072 -5.22497744863970 C 0.99246466130269 -0.54111402183983 4.26908146410767 H 1.94348054081964 -0.54461921725688 4.84246114676512 H 0.23430467774667 -0.07304707690522 4.92575090815692 H -3.82639999308842 -2.23995135199163 -5.14308560180831 C -4.85535747898692 0.37945091420037 -1.04294153298357 H -5.68359067700941 -0.07853136548996 -1.58926415162877 C -2.58111526171938 -0.37196590736562 -3.41170387145794 H -3.48737813337527 0.05812792230639 -3.89505093133106 C -0.30664159290079 2.33664173882104 -3.97739088932080 H 0.20181892785563 3.12173133543220 -4.54141299123001 C 2.49550957943527 -1.67904385526931 2.23818764969243 H 3.36267956965519 -1.25998603571206 2.79309910806628 H 2.91150220655879 -2.18038944071566 1.34150506564647 C -3.99166432154741 -2.18412277038539 -2.34456828242967 H -4.27869825332396 -2.61996959804914 -1.36578931009851 H -4.92582205305723 -1.79843592226483 -2.80884105599093 C 1.56189483826697 -0.54801343601709 1.79958861383928 H 0.63208032849808 -1.00619577093994 1.41897138780403 C -3.01841987184593 -1.02423177360408 -2.09351836569037 H -2.10405062665237 -1.43422078293090 -1.63101648378073 C -2.55960056307432 3.98133271649225 0.21783891898950 H -2.09035643214244 4.81381026745367 0.78474801282418 H -1.82334360705996 3.64280910880714 -0.54026078744900 H -3.42532128815625 4.40804514476724 -0.33350660941045 C -1.97336098867262 -1.44046807729491 -4.34490230522777 H -1.67309944906587 -0.96353596814409 -5.29957954009889 H -1.03594032106591 -1.81018429893845 -3.87374475271722 C -4.21059238024791 3.21641563867987 2.22827822243887 H -5.11476026162662 3.54906993407774 1.67569457800022 H -4.52324690397504 2.40808887314379 2.92475481553613 H -3.91781699677141 4.09407167169796 2.84227950874152 B 1.40987245360190 2.62001755539423 -2.07316915346868 H -2.49955999120925 -3.70559627566459 -2.77213393121771 C 2.51823089793788 2.86351037441315 -3.24414010253623 H 3.46222825430857 3.26729184169666 -2.82063076599765 H 2.77495930025662 1.94253350435251 -3.81246059360591 H 2.18794694624845 3.62819905907805 -3.97815253541076 B -3.03310821864011 2.77044307814567 1.19469165041441 N -1.71386259601086 -1.96301370779174 0.87770014296620 N -2.55943454767898 -2.07020625264052 1.66042455955468 C -0.09810734432109 -2.71896715775260 -0.61192911778935 H -0.83884917042017 -3.33887345057357 -1.16853277867487 H 0.37014906017409 -3.38550864310190 0.14756257314962 C 0.94279203406949 -2.16202809657533 -1.57219770297635 H 0.48926580628314 -1.31131212667715 -2.12370568773939 H 1.77618179294735 -1.71149259076855 -0.99751517564596 C 1.48569996908154 -3.20459195755651 -2.54895869295835 H 0.64517765868025 -3.64211227569204 -3.13622791267156 H 1.93680064100289 -4.05757771042461 -1.99253813181520 C 2.52245736984773 -2.61356990083741 -3.50884722919777 H 2.06183630873606 -1.76307935520124 -4.06023474789601 H 3.35042028999237 -2.16249789495067 -2.91718682695939 C 3.09532086118572 -3.62202838563607 -4.50647447951055 H 2.26360157847142 -4.07024268935909 -5.09671307184805 H 3.55560165848974 -4.47048510797326 -3.95065868805306 C 4.12974308660910 -3.02303883857041 -5.46294953742285 H 3.66831345808955 -2.17595813999269 -6.01954033287508 H 4.95822827007418 -2.57123132228971 -4.87139594006718 C 4.71050343422810 -4.02958917679399 -6.46069747586006 H 3.87937747311497 -4.47997080383455 -7.04834704953042 H 5.16914082627862 -4.87430824435733 -5.89948242549870 C 5.74239021219547 -3.42042224417264 -7.41061643309736 H 5.30060681062107 -2.59704367577056 -8.00998045929590 H 6.60171293361945 -2.99386888800715 -6.85192140285670 H 6.14477945523549 -4.17167286138136 -8.11975811365744 S = 2 Fe 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8.25486337289682 7.19994689472235 H 5.56739749568455 8.73009823416925 6.23681993955941 H 4.90124762853057 8.07741845406069 7.74584952730543 C 6.53640326770646 6.91227147186520 6.91010532362034 H 7.47933680275705 7.09768969756596 6.34743915463583 H 6.85864696253952 6.43733070838452 7.86225849155364 C 5.66790584848361 5.91931862316843 6.13613125091842 H 5.35291055640297 6.37034957534873 5.16734544011183 H 4.72345916172719 5.73645910038409 6.69878193316429 C 6.36391569549162 4.58056744902103 5.87050053483079 H 7.30800109830833 4.76757408928501 5.31176680266427 H 6.67975598772178 4.13856624332707 6.84264014849757 C 5.50024930122787 3.57920074103168 5.10336067950489 H 5.20095653344715 3.98203177347018 4.11302377933151 H 4.56638107052383 3.34382848548598 5.65616968580730 H 6.03371787053425 2.62327537061097 4.92696403981151 B 11.18147957014921 6.92262844631704 9.27550223700822 B 12.49119607262843 6.74905609002380 14.04472975825833 S = 1 Fe 9.60586707742219 8.18694262262459 12.40695711921135 N 11.01615290292149 6.09990481826695 14.10188271643319 N 8.98318340079649 5.41204458166633 13.66865781843866 N 8.03435740367298 6.04695528333714 11.07907232397180 N 9.84615615088173 6.41905482542598 9.93236398411585 N 11.51223446067675 8.35021090811878 10.06357481241581 N 11.42018791277528 10.29920343514585 11.06281240659454 N 11.04357919767714 10.35162314015540 13.85700132524992 N 8.19873259848675 9.26664994277225 11.54612848507982 N 7.16702340938904 9.69118199993055 12.29846726173438 N 7.25523986204464 9.38738223543582 13.53494958145453 N 8.33266185847343 8.64592778183666 13.85172084537441 C 9.87092059792840 6.45971718079791 13.45441065038537 C 10.86631913479669 4.84947013729354 14.67697462804565 H 11.67474991904799 4.36778638598421 15.22997389964112 C 9.59870272098104 4.41425083496767 14.41467357405787 H 9.07943654919757 3.49177291792191 14.68968455206233 C 7.55945537206392 5.23921401247512 13.32703990527307 H 7.47408189065501 4.18771579495907 12.96910774421435 C 6.63619298696437 5.41277648688603 14.54424721313680 H 6.96548653561948 4.73956930584113 15.36170804807051 H 6.74809052036011 6.44938651094208 14.91772514285218 C 5.17223770098105 5.15094106408382 14.17208033284992 H 5.04470015216961 4.07967029532901 13.89644874164511 H 4.52549316768669 5.32355453659529 15.05663895881659 C 4.72758553581754 6.03205975771635 12.99770948083996 H 4.75929153669416 7.10108545480531 13.30193133237127 H 3.67749680857762 5.80921989608628 12.71872851238741 C 5.64869216354979 5.83222161714352 11.78886033135833 H 5.56058154278880 4.78265879786143 11.42943851922537 H 5.35738479915784 6.49180487981975 10.94664083169871 C 7.09629176662243 6.14033007007421 12.17906782596735 H 7.14553588380310 7.18682418045032 12.52694123999706 C 9.15834419648514 6.83379535102563 11.02147417091222 C 10.87342460439209 9.01890857302283 11.06619878293867 C 12.42316841525877 10.38211704805135 10.10538367581411 H 12.99606694341127 11.29982671900387 9.94407480153392 N 11.93290816247562 8.42805784154234 14.35806870582348 C 12.48275038308760 9.16186717458161 9.49621044397309 H 13.13111155841369 8.80861706513549 8.69093456249155 C 11.00057031579807 11.53785064753061 11.74229829107727 H 11.94737912359729 12.07094000466760 11.98581595473202 C 10.15469909421350 12.44040372319515 10.82837757137735 H 9.23433165226234 11.88949918508686 10.55017575610230 H 10.70701103696930 12.63626611022580 9.88654644985441 C 9.78857145917088 13.75287393236394 11.53176211956733 H 10.71195866071376 14.35108890361280 11.70258794107503 H 9.14073866613119 14.36367177948337 10.87009484304438 C 9.09620852505013 13.49648214305256 12.87647769260519 H 8.12438132313126 12.98532953037886 12.70129442432026 H 8.86665330102378 14.45447693585201 13.38615142280327 C 9.96460695766689 12.61259304191004 13.77943593736365 H 9.45144466134157 12.39339882808680 14.73733655276009 H 10.90772806204026 13.14895314263605 14.02737505249522 C 10.27276052083880 11.29291021284210 13.06996893533384 H 9.31712134091549 10.78624499968295 12.84289985957628 C 10.94876343046597 9.00364531946553 13.62842630513105 C 13.31558951610204 6.72654303255500 12.95597077539673 H 13.59880972288429 5.66306186006504 12.80478064843725 H 14.25971712186553 7.30348133069203 13.05904635030490 H 12.82036236497181 7.07236739600420 12.02792982047260 C 13.11777100239493 6.47527184001253 15.64385141426521 H 12.48693118339146 6.58516852421574 16.55301584715969 H 14.03917547415216 7.07385610071346 15.80451536640141 H 13.47069421113919 5.42333110415759 15.60474809632310 C 12.63880887266406 9.40833375202937 15.04058046930561 H 13.46918780014819 9.16254517374659 15.70644000830733 C 12.09387627468919 10.62796577880243 14.72285102749022 H 12.34103280698099 11.63823296565586 15.05847978169015 C 12.36449301567335 5.90229388342989 9.44179746720310 H 12.49664011193697 5.53848676057679 10.48009613732334 H 13.34217591173906 6.31374568832864 9.11163979290243 H 12.16590308750973 5.01651691584514 8.80074621715748 C 10.84008487678131 7.38622903855536 7.74517491647457 H 10.50256837920065 6.50159735826560 7.16474550988749 H 11.73109888280230 7.77739856481867 7.21125340727031 H 10.03950780141950 8.15376271299049 7.66057520896001 C 9.17497956887647 5.36111620128750 9.33165777604145 H 9.55188819622172 4.87912814609362 8.42630712131352 C 8.03298247434451 5.11634894649230 10.04993022235815 H 7.22965457838968 4.39114072207486 9.89867383707047 C 8.43817084720599 8.44356878000620 15.29727578782531 H 9.20132060615639 7.66418972280325 15.48209067071711 H 7.46429546575219 8.04851057023120 15.66805159230664 C 8.76364294835450 9.70258094831024 16.10803522008915 H 9.78398524449594 10.05413039354746 15.86103386019833 H 8.05779358900927 10.49853647325099 15.79147761072373 C 8.67468481609035 9.47470232589890 17.61944222805170 H 9.23268480196169 8.54831405265597 17.88155346120689 H 7.61632948342660 9.28340903058480 17.90896079480807 C 9.23467348057305 10.63811453306443 18.44877216839342 H 9.18264611893348 10.37827965055560 19.52918105514459 H 10.31837074561860 10.75418003744555 18.21803440851727 C 8.53235843950512 11.98091276688566 18.22421808300891 H 8.62859435975209 12.27992538726654 17.15654789725105 H 7.43903443989718 11.86041838484364 18.40075096833757 C 9.06994883058649 13.11168869543126 19.10427794319057 H 8.96502476547369 12.82810839615764 20.17642829877640 H 10.16569365874162 13.22027956063700 18.93350697700545 C 8.38640675530411 14.46172556731248 18.86792540433030 H 7.29189928695956 14.34929447947415 19.03516734251057 H 8.49500540099549 14.74085135033311 17.79565899941117 C 8.93006702248685 15.58547164466660 19.75076389778359 H 10.01521267425539 15.74521719465654 19.57802478354247 H 8.80202840740128 15.34901831913265 20.82793924439564 H 8.41583051682828 16.54853270124961 19.55722892336633 C 8.00428607443440 9.58465312258599 10.13284878551772 H 8.97966551811958 9.47332657485062 9.62283459681070 H 7.70855309814352 10.65660973280226 10.05620246893064 C 6.94936130244240 8.74627883786050 9.40405652497375 H 7.25901544534029 7.68452567375116 9.42031152594595 H 5.99084550250877 8.81146046637506 9.96300594637184 C 6.74712597371889 9.20138246079245 7.95499421208074 H 7.74176334952870 9.30698486994035 7.46431546207281 H 6.29623610643902 10.21782073439915 7.94832839767536 C 5.88587405776091 8.24407739440370 7.11941370257607 H 5.60838280471673 8.73609487822433 6.16124971887244 H 4.92462463708108 8.05555577347401 7.65023143250810 C 6.57035415642564 6.90728642516704 6.81404761898126 H 7.51706103637445 7.10232480215128 6.26045990689555 H 6.88684410617192 6.42057811683708 7.76194017882846 C 5.70848181896421 5.92462946642796 6.01985052482686 H 5.40088547911249 6.38860076096290 5.05479115260452 H 4.75969647085820 5.73462704826489 6.57267394712658 C 6.40558588619018 4.58910830696804 5.74149008884929 H 7.35376374067431 4.78246755813201 5.19178437558326 H 6.71393264328736 4.13372702579910 6.70992080218519 C 5.54642059321133 3.59848042562322 4.95548327523303 H 5.25238155269505 4.01542413043701 3.96942217331031 H 4.60958320159147 3.35539492764713 5.49981856734127 H 6.08081434364126 2.64510222980424 4.76833237265934 B 11.16788828757381 6.99077187735055 9.30194917078791 B 12.37636295541051 6.91423970996821 14.26337583236104 S = 2 Fe 9.63406291869781 8.06736163132710 12.33921827762848 N 10.88821482207154 6.08684109631140 14.26222742260079 N 8.89651454097973 5.37280954406944 13.71138038225946 N 8.14171322073854 5.93331123569350 10.98670346736781 N 9.93121275978057 6.37640165966002 9.81765865593150 N 11.46354241278194 8.43939069680396 9.92507609683932 N 11.34392274043740 10.35642986339671 10.97959784529065 N 10.96921025057189 10.32649442071304 13.81348478688390 N 7.96107272915115 9.30267380721159 11.60558375475100 N 6.92383097341992 9.63925651834833 12.35978255181998 N 7.02628074248735 9.33927748894372 13.63438362817005 N 8.13349449028865 8.72891782600177 13.99660081222689 C 9.78296566547506 6.42162092147857 13.53893467099795 C 10.70916131599223 4.85251311389976 14.86059517301375 H 11.48236457563845 4.39161992020273 15.47869909120216 C 9.46340183858176 4.39819296212542 14.52272274163268 H 8.93111578989537 3.47980505387158 14.78720141931861 C 7.50430750853171 5.21689450501944 13.26505198073583 H 7.40990824737913 4.15138605879875 12.95456229946499 C 6.50722275121414 5.49113135342246 14.40513293279576 H 6.75349210032272 4.84455984271065 15.27218037110238 H 6.64675569908005 6.53971684554296 14.73348475648940 C 5.05854025713578 5.27846892113146 13.95475696751815 H 4.89485496771239 4.20236829266897 13.71977397404111 H 4.36935039420874 5.52508766933463 14.78814724130228 C 4.73579100317674 6.12284783577266 12.71689804427748 H 4.80721212426548 7.20273964770909 12.97267073790968 H 3.69618591077061 5.93912625269332 12.37689146897416 C 5.72123583003409 5.81630452731229 11.58435934926555 H 5.61139527240657 4.75313624492922 11.27290241961041 H 5.51343904325987 6.44013019978116 10.69326880846403 C 7.15778961453633 6.08110590177955 12.04701872538569 H 7.22787233393038 7.14343382729566 12.35603887103877 C 9.22159136490717 6.77600583336009 10.89540813360828 C 10.80638093815280 9.07654526807909 10.93964903234443 C 12.34459506779443 10.48283266236340 10.02874812969225 H 12.90688132544474 11.41169503605119 9.89376909796354 N 11.84111057335670 8.41923708517706 14.40877579361438 C 12.41774342733020 9.28098607234024 9.37945216734574 H 13.06990845543544 8.96450328794167 8.56158789249136 C 10.89480226125996 11.55702692971942 11.70603232015985 H 11.82495327762523 12.11296264993103 11.96318827464500 C 10.01602820898741 12.45236468190910 10.81408759839650 H 9.12937053252922 11.86370257008629 10.50609707984768 H 10.57083009908842 12.70250663831956 9.88660416376436 C 9.57348302404362 13.72233068826937 11.54898090338834 H 10.46240678152598 14.36064441690544 11.75426219520597 H 8.90623217315662 14.31886377846582 10.89362128691441 C 8.87525594276570 13.38690690664515 12.87215206018785 H 7.93577414621732 12.82831356946793 12.66762495242704 H 8.58661217636546 14.31404297046976 13.40810925052165 C 9.78106667978986 12.52589027286931 13.75882451481729 H 9.27157862420598 12.25136992163160 14.70403394721069 H 10.69019364671421 13.10708441504305 14.03379730042760 C 10.17002881217033 11.24300777794280 13.02109188398179 H 9.24984713162969 10.67835015088721 12.77187104139822 C 10.89275452378710 8.97318288876340 13.61428261367519 C 13.15631905322179 6.62762344346737 13.06128825993031 H 13.41659982350123 5.55356640312380 12.95056394369555 H 14.10988616492181 7.19636273424169 13.09820115588536 H 12.62582799670706 6.93684765924107 12.13761541611764 C 13.01101403199748 6.50274127602393 15.77040702140941 H 12.39414946711948 6.66181832416638 16.68201884365953 H 13.94431640654547 7.09193827246994 15.89191865603930 H 13.34354244458091 5.44349818022373 15.77145352765686 C 12.50318095562992 9.41587878666297 15.10268339447650 H 13.29838342457677 9.19356396429439 15.81834375696993 C 11.96768482037003 10.62726760406146 14.72464257373447 H 12.19586029639981 11.64618640209992 15.04824996220349 C 12.47748363611001 6.07128249657139 9.28463296730805 H 12.71266751020440 5.79732076138881 10.33279421387306 H 13.39316303799790 6.52369387645942 8.84773035969752 H 12.29978740816230 5.12733017999927 8.72614712531399 C 10.80033105935470 7.42713384940979 7.62003381076432 H 10.55662518926431 6.51404502268846 7.03622476214854 H 11.63252663369368 7.92252869591369 7.07769324990384 H 9.91699712414075 8.09998725468439 7.55984076667624 C 9.31564986324889 5.26938901683479 9.24816906483241 H 9.71120907473932 4.78476154507362 8.35173995460537 C 8.18895333829735 4.98057202062802 9.97962552034242 H 7.42868361719107 4.20598026447608 9.84929262278382 C 8.21027217202832 8.50432556827294 15.43234300018154 H 8.91925539022765 7.66848011187289 15.60742895308688 H 7.21193946295265 8.18975977959621 15.81797044882800 C 8.66693360484039 9.73751367337483 16.22021466986174 H 9.67080039090508 10.04050040453453 15.86265855022115 H 7.97219498572166 10.56858992295257 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