74
2a B3LYP/def2-SVP
Ru 13.78445300 4.61212800 7.06507100
N 11.13154400 6.03871400 4.31204900
N 5.86581000 5.77093100 1.84252800
C 14.64162500 4.99761000 5.07082200
H 14.93043300 4.22914700 4.35478200
C 15.48664800 5.58880100 6.06103700
H 16.53140700 5.34057400 6.24172300
C 14.72294000 6.58308300 6.75850600
H 15.08846400 7.21760800 7.56469600
C 13.40709000 6.60940500 6.20119900
H 12.58377700 7.26082000 6.48541400
C 13.35206800 5.63764100 5.14315200
C 12.20182000 5.35168200 4.28086000
H 12.32435200 4.48819000 3.59200800
C 10.02933400 5.66076700 3.45887800
H 9.24809800 5.23330600 4.11439400
H 10.30525300 4.86161900 2.73564400
C 9.44796200 6.86640200 2.70956300
H 10.23448600 7.28289700 2.05758600
H 9.21662400 7.65384800 3.44777800
C 8.20876900 6.54306800 1.86520700
H 7.95572600 7.41627100 1.24018200
H 8.42528800 5.71928100 1.16304500
C 6.97069600 6.16142600 2.68655000
H 7.21405400 5.28887900 3.32073300
H 6.70497800 6.99006900 3.37978400
C 4.71280700 6.25948300 2.06697500
H 4.53805000 7.00310500 2.87421600
C 3.52910100 5.88637900 1.28743900
C 2.22703700 6.49717300 1.38463200
H 1.96056500 7.32456600 2.04120500
C 1.36904000 5.86736300 0.43002700
H 0.32755400 6.12200600 0.23960000
C 2.12836300 4.85731800 -0.24931800
H 1.75940500 4.20883200 -1.04274000
C 3.45519800 4.86146400 0.28195400
H 4.28958100 4.23419300 -0.02343800
Ru 2.03356700 4.36165300 1.89654300
N 4.68645000 2.93509800 4.64959500
N 9.95221600 3.20284600 7.11909300
C 1.17640600 3.97633300 3.89082800
H 0.88765000 4.74485300 4.60682800
C 0.33133700 3.38512800 2.90066200
H -0.71341200 3.63339900 2.71997900
C 1.09498200 2.39076600 2.20323900
H 0.72941100 1.75621300 1.39709200
C 2.41083900 2.36440800 2.76052600
H 3.23411300 1.71293300 2.47633600
C 2.46592900 3.33623100 3.81851500
C 3.61620700 3.62218100 4.68077000
H 3.49372900 4.48571500 5.36957900
C 5.78869600 3.31304000 5.50272300
H 6.56992800 3.74045000 4.84716900
H 5.51282400 4.11222500 6.22593500
C 6.37004800 2.10741300 6.25206600
H 5.58351700 1.69094700 6.90405300
H 6.60137200 1.31994700 5.51387000
C 7.60924700 2.43074100 7.09641600
H 7.86230500 1.55752500 7.72141500
H 7.39272500 3.25450700 7.79860200
C 8.84730700 2.81241900 6.27507100
H 8.60394700 3.68501000 5.64094800
H 9.11299900 1.98381700 5.58177800
C 11.10521100 2.71431000 6.89457400
H 11.27994300 1.97075100 6.08726900
C 12.28894200 3.08735100 7.67410200
C 13.59100400 2.47656600 7.57681400
H 13.85745400 1.64922800 6.92016300
C 14.44903300 3.10629900 8.53144100
H 15.49052600 2.85164200 8.72181100
C 13.68973200 4.11628700 9.21089500
H 14.05871600 4.76470800 10.00435800
C 12.36287800 4.11218200 8.67966900
H 11.52850500 4.73942600 8.98514200
74
2a B3LYP-D3/def2-SVP
Ru 13.79244500 4.60916700 7.07231400
N 10.98400400 6.11217100 4.59599700
N 5.76774800 5.76355600 2.02534300
C 14.47299400 4.83450500 4.99844300
H 14.61841500 4.01324100 4.29738500
C 15.46430700 5.39512000 5.86356800
H 16.49984900 5.06818100 5.94725300
C 14.86148500 6.47886300 6.58524000
H 15.36114300 7.11318300 7.31639700
C 13.50023000 6.59484400 6.16483900
H 12.76262500 7.32092900 6.49984200
C 13.25274800 5.58295300 5.17517300
C 11.97972300 5.32716100 4.49921500
H 11.93640600 4.38917100 3.90504100
C 9.75810700 5.76897000 3.91721100
H 8.98391400 5.63018400 4.69298200
H 9.83232300 4.80671500 3.36211100
C 9.31736100 6.87976300 2.95338900
H 10.16652000 7.11456400 2.28966200
H 9.11914100 7.79750300 3.53377800
C 8.10436700 6.50441000 2.09654500
H 7.90298100 7.30981600 1.36985300
H 8.32804000 5.60318600 1.49957300
C 6.82157700 6.23554500 2.89175800
H 7.01626900 5.43883900 3.63017500
H 6.53466800 7.14133000 3.47126300
C 4.61980700 6.30748000 2.07924100
H 4.39513800 7.14757700 2.77140700
C 3.50061800 5.86773900 1.24254000
C 2.18538500 6.45511700 1.21732300
H 1.86694600 7.32233000 1.79497500
C 1.39418500 5.72977500 0.27272700
H 0.35928500 5.94209700 0.00792200
C 2.21125300 4.69004200 -0.28456700
H 1.90017300 3.97383100 -1.04409800
C 3.50632200 4.76716200 0.31587200
H 4.37083500 4.13962600 0.11014300
Ru 2.02557400 4.36463300 1.88929800
N 4.83401400 2.86163000 4.36561600
N 10.05027100 3.21024300 6.93626900
C 1.34502600 4.13930300 3.96317000
H 1.19960800 4.96056900 4.66422600
C 0.35371100 3.57868800 3.09804800
H -0.68183100 3.90563000 3.01436200
C 0.95652900 2.49494100 2.37637800
H 0.45686800 1.86062100 1.64522300
C 2.31778400 2.37895800 2.79677800
H 3.05538600 1.65286900 2.46177600
C 2.56526900 3.39085100 3.78644100
C 3.83829600 3.64664100 4.46239700
H 3.88161500 4.58463300 5.05656900
C 6.05991200 3.20482900 5.04439900
H 6.83410400 3.34361400 4.26862800
H 5.98569800 4.16708500 5.59950000
C 6.50065700 2.09403600 6.00822200
H 5.65149900 1.85923600 6.67194900
H 6.69887700 1.17629600 5.42783300
C 7.71365100 2.46938800 6.86506600
H 7.91503800 1.66398200 7.59175700
H 7.48997700 3.37061200 7.46203900
C 8.99644100 2.73825500 6.06985300
H 8.80174800 3.53496400 5.33143800
H 9.28334900 1.83247300 5.49034500
C 11.19821200 2.66631900 6.88236700
H 11.42288100 1.82622500 6.19019800
C 12.31740200 3.10605800 7.71906800
C 13.63263500 2.51868100 7.74428100
H 13.95107300 1.65147000 7.16662500
C 14.42383600 3.24401900 8.68887900
H 15.45873700 3.03169600 8.95368100
C 13.60676900 4.28375000 9.24617800
H 13.91785000 4.99995700 10.00571100
C 12.31169900 4.20663200 8.64574100
H 11.44718600 4.83416600 8.85147300
74
2a wB97X-D/def2-SVP
Ru 13.77046200 4.60995500 7.06011900
N 10.96888100 6.13131300 4.62244000
N 5.78049900 5.72765800 2.06159400
C 14.43100900 4.79827900 4.99870700
H 14.55873300 3.96905700 4.30467700
C 15.43539800 5.34688500 5.85198300
H 16.46463900 5.00271600 5.93136200
C 14.85682900 6.44200700 6.56960200
H 15.37077700 7.07061100 7.29427600
C 13.49763300 6.57781100 6.15885300
H 12.77467600 7.31549000 6.49896100
C 13.22757200 5.56348100 5.18382600
C 11.93947900 5.32327000 4.52666100
H 11.86299100 4.37707400 3.95139900
C 9.73054000 5.79799600 3.96908300
H 8.96712600 5.68460100 4.75856600
H 9.78525300 4.82621700 3.43029700
C 9.29813400 6.89399800 2.99426000
H 10.14943400 7.12128200 2.33278300
H 9.09465500 7.81771200 3.56107100
C 8.09521500 6.50566600 2.13724800
H 7.88119100 7.31137600 1.41642700
H 8.33377200 5.61244600 1.53588600
C 6.82349600 6.21050100 2.92971400
H 7.03160900 5.41334400 3.66250400
H 6.51830300 7.10709800 3.51136700
C 4.63933400 6.27532200 2.10562900
H 4.41781400 7.12036200 2.79064600
C 3.52203500 5.83424100 1.26416100
C 2.21560400 6.43045900 1.22479900
H 1.89684300 7.30256700 1.79357500
C 1.42637600 5.70006300 0.28682000
H 0.39414500 5.91371900 0.01678200
C 2.23835900 4.65254400 -0.25407400
H 1.92656200 3.92900600 -1.00486300
C 3.52905800 4.72928300 0.34932600
H 4.38841600 4.09159200 0.15591500
Ru 2.04755800 4.36384300 1.90149000
N 4.84913600 2.84249000 4.33917500
N 10.03752000 3.24614200 6.90001900
C 1.38700800 4.17552600 3.96290200
H 1.25928500 5.00475000 4.65692900
C 0.38262000 3.62691800 3.10962700
H -0.64662100 3.97108800 3.03024600
C 0.96118900 2.53179300 2.39201200
H 0.44724000 1.90318800 1.66733900
C 2.32038400 2.39598900 2.80276300
H 3.04334000 1.65830800 2.46265800
C 2.59044500 3.41032100 3.77778700
C 3.87853700 3.65053400 4.43495100
H 3.95502600 4.59673100 5.01021200
C 6.08747600 3.17580700 4.99253200
H 6.85089000 3.28920200 4.20304900
H 6.03276300 4.14758600 5.53131800
C 6.51988300 2.07980600 5.96735500
H 5.66858200 1.85252300 6.62883300
H 6.72336000 1.15609100 5.40054400
C 7.72280200 2.46813800 6.82436700
H 7.93682600 1.66242800 7.54518700
H 7.48424600 3.36135700 7.42572900
C 8.99452000 2.76330200 6.03189900
H 8.78640800 3.56046100 5.29911100
H 9.29971200 1.86670600 5.45024400
C 11.17868400 2.69847800 6.85598000
H 11.40020200 1.85343900 6.17096000
C 12.29598500 3.13955500 7.69744700
C 13.60241700 2.54333600 7.73680200
H 13.92117500 1.67123000 7.16802200
C 14.39164800 3.27372800 8.67478200
H 15.42387900 3.06007000 8.94481700
C 13.57966600 4.32124500 9.21568200
H 13.89146600 5.04478000 9.96647300
C 12.28896500 4.24451000 8.61228600
H 11.42960800 4.88220000 8.80570200
74
2a M06/def2-SVP
Ru 13.74533200 4.60942800 7.04825300
N 10.95169900 6.15227900 4.63756600
N 5.80504800 5.71504300 2.06286100
C 14.39504300 4.76757100 4.97337100
H 14.49194900 3.92486600 4.28652900
C 15.41869100 5.29912300 5.81201600
H 16.44137200 4.92915900 5.88846700
C 14.87346600 6.41438800 6.52297900
H 15.40989700 7.03688300 7.23972200
C 13.51537700 6.57931000 6.12304700
H 12.80871600 7.33605400 6.46369100
C 13.21388000 5.56473800 5.15859800
C 11.91699800 5.33719200 4.52995700
H 11.82624100 4.38625400 3.95200000
C 9.70837900 5.83369300 3.99825400
H 8.94491900 5.71175200 4.79364800
H 9.74941300 4.86177800 3.44779100
C 9.27184700 6.93556800 3.04202800
H 10.13212400 7.19436000 2.39970400
H 9.04588700 7.84879400 3.62314800
C 8.09391600 6.53971200 2.16877700
H 7.85951700 7.35278000 1.45869400
H 8.36011500 5.66528900 1.54579600
C 6.83321200 6.19097000 2.94357000
H 7.06629900 5.37498300 3.65524300
H 6.50670600 7.06131800 3.56078800
C 4.65853000 6.25562400 2.10163600
H 4.42227300 7.09311500 2.80023600
C 3.55594800 5.82477500 1.24776400
C 2.25122100 6.42113000 1.19498000
H 1.93396400 7.30398400 1.75274900
C 1.46569400 5.67741800 0.26616500
H 0.43256000 5.88721700 -0.01168400
C 2.27739200 4.61978500 -0.25285100
H 1.96507600 3.88157100 -0.99209400
C 3.56445200 4.70388000 0.35404000
H 4.42554500 4.05856200 0.17997500
Ru 2.07268700 4.36437200 1.91335800
N 4.86631900 2.82152100 4.32404500
N 10.01297000 3.25875600 6.89875000
C 1.42297600 4.20622900 3.98824000
H 1.32607000 5.04893400 4.67508200
C 0.39932700 3.67467800 3.14959500
H -0.62335300 4.04464200 3.07314500
C 0.94455300 2.55941200 2.43863200
H 0.40812100 1.93691700 1.72188900
C 2.30264200 2.39449000 2.83856500
H 3.00930300 1.63774600 2.49792000
C 2.60413800 3.40906200 3.80301300
C 3.90102000 3.63660800 4.43165400
H 3.99177800 4.58754600 5.00961100
C 6.10964000 3.14010700 4.96335800
H 6.87310000 3.26204800 4.16796400
H 6.06860600 4.11202200 5.51382100
C 6.54617100 2.03823200 5.91958300
H 5.68589500 1.77944000 6.56190700
H 6.77213100 1.12500600 5.33846300
C 7.72410200 2.43408800 6.79283400
H 7.95850100 1.62102000 7.50291700
H 7.45790400 3.30851100 7.41581500
C 8.98480600 2.78283000 6.01804100
H 8.75171900 3.59881700 5.30636800
H 9.31131200 1.91248300 5.40082300
C 11.15948900 2.71817600 6.85997500
H 11.39574600 1.88068500 6.16137500
C 12.26207000 3.14902500 7.71384700
C 13.56679700 2.55267000 7.76663100
H 13.88405500 1.66981600 7.20886200
C 14.35232400 3.29638200 8.69544600
H 15.38545900 3.08658300 8.97329500
C 13.54062600 4.35401400 9.21446300
H 13.85294300 5.09222800 9.95370500
C 12.25356700 4.26992000 8.60757100
H 11.39247400 4.91523700 8.78163600
74
2a SMD(CHCl3)-M06/def2-SVP
Ru 13.73610000 4.61544700 7.05010800
N 10.95009900 6.16156300 4.64972500
N 5.80647700 5.71848300 2.06747200
C 14.38684100 4.75191100 4.96813500
H 14.46730700 3.90574900 4.28270700
C 15.42071600 5.26911600 5.80218300
H 16.43772000 4.88197700 5.87760500
C 14.89886400 6.39833600 6.50751500
H 15.44917900 7.01786600 7.21711300
C 13.54336500 6.58669000 6.10943600
H 12.86082200 7.36587000 6.45073400
C 13.22058700 5.57199800 5.14976100
C 11.92180500 5.35341700 4.52244700
H 11.83394800 4.41592100 3.92564800
C 9.70634700 5.84532900 4.00210400
H 8.94498400 5.69484300 4.79401900
H 9.76020000 4.89000000 3.42813100
C 9.25725700 6.96671800 3.07514000
H 10.11256500 7.24951300 2.43571300
H 9.01897900 7.86325000 3.67768300
C 8.08266300 6.57994600 2.19311400
H 7.84748400 7.40480100 1.49649600
H 8.35933400 5.71701200 1.55815500
C 6.82163800 6.21283200 2.95842800
H 7.06159800 5.40190200 3.67319300
H 6.47445600 7.07850900 3.56780900
C 4.65767700 6.26033500 2.08306000
H 4.41412700 7.10710100 2.76481000
C 3.56361800 5.81854700 1.22401300
C 2.25717700 6.41143900 1.17002400
H 1.94192300 7.30094100 1.71921900
C 1.47070300 5.65905000 0.24970800
H 0.43663400 5.86645100 -0.02877300
C 2.28191800 4.59819200 -0.26308300
H 1.96991300 3.85545000 -0.99866000
C 3.57080300 4.68895700 0.33889000
H 4.42846800 4.04067400 0.15506400
Ru 2.08192600 4.35834400 1.91149600
N 4.86790600 2.81225400 4.31190900
N 10.01154100 3.25531100 6.89415000
C 1.43117600 4.22192900 3.99347000
H 1.35071600 5.06810600 4.67888100
C 0.39729800 3.70471800 3.15942800
H -0.61970100 4.09186700 3.08399500
C 0.91914100 2.57547800 2.45412100
H 0.36882200 1.95594000 1.74453500
C 2.27463600 2.38711800 2.85221000
H 2.95717100 1.60792400 2.51092900
C 2.59742200 3.40182600 3.81186400
C 3.89620500 3.62040700 4.43917800
H 3.98406600 4.55790800 5.03596800
C 6.11166000 3.12848800 4.95952800
H 6.87302100 3.27897400 4.16761100
H 6.05780800 4.08381500 5.53350300
C 6.56075200 2.00709600 5.88648700
H 5.70544500 1.72429900 6.52591600
H 6.79902700 1.11056600 5.28394100
C 7.73534900 2.39386200 6.76851100
H 7.97053300 1.56900000 7.46512000
H 7.45868000 3.25679000 7.40348100
C 8.99636900 2.76098500 6.00319500
H 8.75640500 3.57193200 5.28844900
H 9.34354100 1.89532000 5.39379100
C 11.16034300 2.71346200 6.87852900
H 11.40388200 1.86671600 6.19675100
C 12.25441500 3.15522600 7.73757100
C 13.56085500 2.56233100 7.79152300
H 13.87610000 1.67284500 7.24229800
C 14.34734400 3.31469300 8.71184900
H 15.38141800 3.10728200 8.99030900
C 13.53613800 4.37553600 9.22468300
H 13.84815600 5.11825700 9.96027800
C 12.24724500 4.28479100 8.62272600
H 11.38958400 4.93306900 8.80658500
37
2b B3LYP/def2-SVP
Ru 2.49549200 14.14262100 9.30686100
N 4.66015300 10.80189600 9.49954100
N 0.98899700 10.47700300 9.72038900
C 4.30877800 13.62753000 10.45373300
H 4.31897100 12.98590600 11.33196600
C 4.17937200 15.04951300 10.42453200
H 4.06422900 15.69934400 11.29085200
C 4.24147100 15.47625300 9.05724700
H 4.18507400 16.50485600 8.70431500
C 4.41806000 14.31625200 8.23958200
H 4.52272700 14.30474600 7.15525400
C 4.46906500 13.16298200 9.10053900
C 4.62780900 11.76805000 8.67347100
H 4.70535900 11.60885300 7.57634500
C 4.71316500 9.44348100 8.99981000
H 5.42580000 8.87577500 9.62533000
H 5.08004100 9.39439300 7.95284100
C 3.32283000 8.78300900 9.06954300
H 3.41384700 7.73922000 8.72345300
H 2.67347700 9.30212200 8.34796400
C 2.66897400 8.84349900 10.46776700
H 2.76678300 7.87595700 10.98916300
H 3.19954100 9.58958800 11.07903700
C 1.17965400 9.23780800 10.44557800
H 0.59440000 8.44988200 9.93756800
H 0.81114200 9.30133600 11.49119500
C 0.82817100 11.55896200 10.36876700
H 0.76289500 11.57770800 11.47801300
C 0.73329700 12.86573300 9.70784200
C 0.55696600 14.13789200 10.35930800
H 0.43890800 14.29172800 11.43133600
C 0.53000300 15.15443100 9.35370800
H 0.39043500 16.22058300 9.52574700
C 0.69186700 14.52040500 8.07806000
H 0.69934100 15.02351700 7.11221700
C 0.82719800 13.11497300 8.29304000
H 0.95000300 12.34273300 7.53700700
37
2b B3LYP-D3/def2-SVP
Ru 2.49672900 14.12967300 9.30805300
N 4.68423400 10.80247600 9.48378300
N 0.96385800 10.47532700 9.73621100
C 4.29880400 13.60001400 10.45876300
H 4.30353200 12.94120800 11.32446700
C 4.16887800 15.02238400 10.44971400
H 4.04838300 15.65991200 11.32470100
C 4.23902000 15.46942600 9.08876500
H 4.18486400 16.50355900 8.75118000
C 4.41902300 14.32155100 8.25430300
H 4.53074200 14.32392300 7.17046100
C 4.46483200 13.15698200 9.09968200
C 4.61639600 11.76734600 8.65903600
H 4.64980500 11.61438600 7.55886300
C 4.71220100 9.44285800 8.98406600
H 5.41359700 8.86110600 9.60877200
H 5.07378200 9.38371100 7.93565400
C 3.30650800 8.81935600 9.06125700
H 3.35738400 7.77793800 8.70014100
H 2.66458200 9.37082700 8.35702900
C 2.67763400 8.88304700 10.46934800
H 2.81449600 7.92788500 11.00458600
H 3.19506300 9.65630900 11.05794800
C 1.17985600 9.23967200 10.46126200
H 0.60825100 8.44019200 9.95654600
H 0.81864600 9.29476100 11.51001800
C 0.83988700 11.56256800 10.38298000
H 0.81877600 11.59626600 11.49353400
C 0.73891800 12.86052800 9.70964500
C 0.55532700 14.13997800 10.34393100
H 0.42754100 14.30583500 11.41320900
C 0.53410800 15.14254500 9.32378900
H 0.39129200 16.21099700 9.47977400
C 0.70775900 14.49147300 8.05770800
H 0.72304900 14.98224800 7.08536400
C 0.84255100 13.08900600 8.29261100
H 0.97398400 12.30326500 7.55176600
37
2b wB97X-D/def2-SVP
Ru 2.49637600 14.12667700 9.30641000
N 4.66205300 10.80479900 9.47079000
N 0.98766600 10.48448000 9.74544500
C 4.26234000 13.57732000 10.46065100
H 4.25555000 12.90834800 11.31803900
C 4.13370100 14.99697900 10.46864700
H 4.00391200 15.62254700 11.34968100
C 4.21777200 15.46068200 9.11740000
H 4.16675500 16.49808300 8.79275100
C 4.40410500 14.32597800 8.27112000
H 4.52182300 14.34343400 7.18876300
C 4.43489300 13.15464300 9.10095400
C 4.58257900 11.76582200 8.65025500
H 4.60258300 11.61216400 7.55140900
C 4.69180400 9.45179000 8.96485400
H 5.40750400 8.87355200 9.57359800
H 5.03680900 9.40419800 7.91218900
C 3.29705900 8.82285900 9.06096700
H 3.34915800 7.78121600 8.70514300
H 2.64153000 9.36614400 8.36329900
C 2.68950300 8.89154500 10.47212300
H 2.82547400 7.93726700 11.00618700
H 3.22102700 9.66080200 11.05287900
C 1.20095800 9.25785500 10.47892600
H 0.61557400 8.46005200 9.99111100
H 0.85263100 9.33045700 11.52908300
C 0.87204400 11.57003500 10.38680500
H 0.86220300 11.60611200 11.49595700
C 0.76598700 12.86489700 9.70422800
C 0.57296100 14.14481200 10.32609800
H 0.43999400 14.32133400 11.39232400
C 0.55732700 15.13645600 9.29910100
H 0.41325200 16.20515600 9.44492800
C 0.74190400 14.47640400 8.04320200
H 0.76622800 14.95844500 7.06778200
C 0.87535600 13.07862100 8.28994600
H 1.01589800 12.28857400 7.55587300
37
2b M06/def2-SVP
Ru 2.49775300 14.11726300 9.30928100
N 4.67528900 10.80218500 9.49612700
N 0.96772900 10.47358300 9.72455200
C 4.28049100 13.58782700 10.46318600
H 4.27432400 12.92613200 11.32998600
C 4.14927000 15.00614900 10.45293900
H 4.02087700 15.64434600 11.32764900
C 4.22439400 15.45203100 9.09632000
H 4.16758200 16.48715300 8.75869600
C 4.40643700 14.30780300 8.26429900
H 4.51651200 14.30725400 7.17846000
C 4.44787100 13.14841400 9.10853700
C 4.57964800 11.76066900 8.67219700
H 4.57997200 11.60011100 7.56782200
C 4.69506500 9.45271300 8.98942300
H 5.39674500 8.85771100 9.60420300
H 5.05703900 9.40546000 7.93950700
C 3.29664700 8.84879500 9.06246000
H 3.32699900 7.81017700 8.68819800
H 2.65785500 9.41546800 8.36164000
C 2.68078300 8.91340300 10.46131600
H 2.83753200 7.96718700 11.00892300
H 3.19454700 9.70013300 11.04246700
C 1.19349600 9.25107900 10.45467000
H 0.62358700 8.43940700 9.96409400
H 0.83210200 9.31816000 11.50371300
C 0.87795200 11.56029400 10.37083100
H 0.89722500 11.59433100 11.48617700
C 0.75726500 12.85341700 9.70223700
C 0.57016900 14.12692800 10.33625100
H 0.44422400 14.29070900 11.40791100
C 0.55152000 15.12665200 9.31901400
H 0.41099800 16.19655400 9.47473500
C 0.73043600 14.47833200 8.05700900
H 0.75379500 14.97126900 7.08470300
C 0.86332300 13.07928000 8.29022900
H 1.00684000 12.29216200 7.54915800

