63
A
 Ru                -0.11651400    0.69997400   -0.22798600
 C                  0.25640400   -1.29153100   -0.02401700
 N                 -0.73973000   -2.23349300    0.10741800
 C                 -2.13666900   -1.92131500    0.08566500
 C                 -2.60534400   -0.85071900   -0.72249700
 C                 -3.99291700   -0.61062700   -0.64503200
 H                 -4.41808500    0.18328800   -1.24695600
 C                 -4.85137400   -1.36081000    0.16189900
 H                 -5.91289500   -1.12777200    0.17445200
 C                 -4.35363000   -2.40298300    0.93840900
 H                 -5.00700400   -2.99091400    1.57546400
 C                 -2.98442600   -2.67159700    0.89956000
 C                 -1.68393700   -0.01776500   -1.57850400
 C                 -0.21921300   -3.51803200    0.23625100
 H                 -0.84572800   -4.39040500    0.31892000
 C                  1.12615400   -3.40661200    0.17651100
 H                  1.89918600   -4.15711600    0.18742500
 N                  1.41174300   -2.04778000    0.01185300
 C                  2.73639800   -1.56234600   -0.18815300
 C                  3.00978100   -0.66167400   -1.22270200
 C                  4.31990600   -0.22910000   -1.43047200
 H                  4.52925100    0.46839900   -2.23599900
 C                  5.35811500   -0.69777500   -0.62195100
 H                  6.37670900   -0.36289200   -0.79304200
 C                  5.08002500   -1.60231200    0.40453100
 H                  5.87932400   -1.96874400    1.04177300
 C                  3.77168700   -2.03324200    0.62627900
 C                 -1.10028500    2.36475800    0.85668900
 C                 -2.55944400    2.70444600    0.94605800
 H                 -3.18429600    1.80775700    0.99272400
 H                 -2.89012700    3.29981200    0.09170100
 H                 -2.75762200    3.29401500    1.85157100
 C                 -0.12140800    2.95468800    0.01627200
 C                  1.18152700    2.42963000    0.41872600
 C                  1.01325700    1.57059200    1.53715400
 C                 -0.41515900    1.43616000    1.75233700
 C                 -1.06960200    0.70575900    2.88938900
 H                 -2.05929000    0.33816100    2.60647800
 H                 -1.19087900    1.36113000    3.76382000
 H                 -0.47385000   -0.15587200    3.20344900
 C                  2.09438600    0.94946400    2.37321300
 H                  1.78864900   -0.02533800    2.76510300
 H                  2.34216600    1.58314200    3.23644400
 H                  3.01338000    0.79741500    1.80160400
 C                  2.48767800    2.87320400   -0.17342400
 H                  2.41366600    2.99695100   -1.25855600
 H                  3.28582900    2.15507700    0.02596400
 H                  2.79523200    3.84233700    0.24337400
 C                 -0.33537000    4.01681300   -1.02432800
 H                  0.32270300    3.87188900   -1.88723700
 H                 -0.12871300    5.01936100   -0.62391300
 H                 -1.36298100    4.01509000   -1.39628300
 C                 -2.41040900    1.14339300   -2.27569200
 H                 -3.16894000    0.79391800   -2.99846300
 H                 -2.91387600    1.81514100   -1.57660300
 H                 -1.69191400    1.74273700   -2.84507600
 C                 -1.04967400   -0.86557800   -2.71812100
 H                 -1.81351000   -1.15323400   -3.45920800
 H                 -0.29331000   -0.28400900   -3.26202700
 H                 -0.57129500   -1.78713600   -2.37871800
 H                 -2.56694300   -3.45045200    1.53081100
 H                  3.54831900   -2.71847600    1.43805400
 H                  2.20062200   -0.31253800   -1.85487000
63
B
 Ru                -0.11732900    0.67282500   -0.39883800
 C                  0.23249300   -1.29083600   -0.19012500
 N                 -0.73918800   -2.28195300   -0.20736100
 C                 -2.14156000   -2.06500600   -0.06132100
 C                 -2.77283500   -0.91502100   -0.59824900
 C                 -4.16296800   -0.81958600   -0.35496500
 H                 -4.70408700    0.02912000   -0.75153400
 C                 -4.88284800   -1.77889700    0.35221700
 H                 -5.95235400   -1.64976700    0.49290400
 C                 -4.22982700   -2.89057100    0.87709900
 H                 -4.76614300   -3.64055800    1.45001300
 C                 -2.85824600   -3.01578400    0.67407200
 C                 -2.07422900    0.17340700   -1.33484200
 C                 -0.17855500   -3.56009700   -0.21382300
 H                 -0.77502800   -4.45326100   -0.28597200
 C                  1.15847600   -3.40143900   -0.18283600
 H                  1.95929200   -4.12193400   -0.21181100
 N                  1.40984300   -2.02791600   -0.17104700
 C                  2.76730100   -1.56619500   -0.19348800
 C                  3.28512300   -0.89333200   -1.30362000
 C                  4.63405400   -0.53703600   -1.32384000
 H                  5.03432100   -0.01213900   -2.18630300
 C                  5.47151000   -0.86881400   -0.25537400
 H                  6.52185900   -0.59395200   -0.28076900
 C                  4.95557000   -1.56383000    0.83909000
 H                  5.59993800   -1.83146000    1.67122100
 C                  3.60407700   -1.91089800    0.87212000
 C                 -1.05816600    2.23380500    1.13188600
 C                 -2.47998100    2.38435000    1.60084000
 H                 -2.99185100    1.42047400    1.68516500
 H                 -3.06477800    3.01436100    0.92761400
 H                 -2.50767500    2.85933700    2.59022900
 C                 -0.41123800    2.98435500    0.07658700
 C                  0.97268300    2.64252100    0.09931700
 C                  1.19472300    1.67947500    1.15186800
 C                 -0.07714200    1.43676000    1.78799400
 C                 -0.30642800    0.61305800    3.02461500
 H                 -1.32012000    0.20381000    3.04974300
 H                 -0.17078800    1.21519700    3.93421400
 H                  0.39047700   -0.22756500    3.08287200
 C                  2.53363500    1.28744800    1.70853500
 H                  2.48550800    0.33787000    2.24653700
 H                  2.89348800    2.04569500    2.41904500
 H                  3.29017400    1.18202700    0.92809200
 C                  2.04860800    3.30320500   -0.71762900
 H                  1.68228400    3.59355300   -1.70583100
 H                  2.90536300    2.64057100   -0.86102500
 H                  2.41085800    4.21273800   -0.21849200
 C                 -1.00980400    4.10756600   -0.72490100
 H                 -0.59535100    4.14741200   -1.73709200
 H                 -0.80928900    5.07996500   -0.25343200
 H                 -2.09384200    4.01418800   -0.81866600
 C                 -0.99464300   -0.01746100   -2.25895300
 H                 -0.93442100    0.68020700   -3.09133400
 H                 -0.66264000   -1.01675200   -2.52714300
 C                 -2.94889200    1.37544800   -1.68388200
 H                 -3.46287800    1.81319400   -0.82590500
 H                 -2.34019900    2.15218700   -2.14742700
 H                 -3.71915800    1.08889800   -2.41490200
 H                 -2.32684300   -3.84830700    1.12225100
 H                  3.18986600   -2.44406900    1.72264000
 H                  2.63326900   -0.65449100   -2.13430300
 H                  1.04330000    0.56868500   -1.46324300
63
C
 Ru                -0.09836300    0.77792000    0.29154600
 C                 -0.09990000   -1.22969800   -0.03934500
 N                  0.99035500   -2.01284600   -0.36593400
 C                  2.35472000   -1.57717700   -0.36285800
 C                  2.92062800   -0.99175300    0.79023800
 C                  4.26963400   -0.61939600    0.70557900
 H                  4.74199500   -0.16461300    1.56957200
 C                  5.03102600   -0.83227200   -0.44523000
 H                  6.07508900   -0.53244800   -0.46360300
 C                  4.45517300   -1.43860400   -1.56050300
 H                  5.03739000   -1.61534500   -2.45987000
 C                  3.11199200   -1.80758200   -1.51482000
 C                  0.61160000   -3.31267700   -0.70564300
 H                  1.33389100   -4.06514100   -0.97735200
 C                 -0.72961800   -3.38200500   -0.56494000
 H                 -1.40982100   -4.21095000   -0.67255200
 N                 -1.15805100   -2.11892000   -0.14798700
 C                 -2.51446700   -1.82571700    0.17107900
 C                 -2.82666500   -1.13341400    1.34633600
 C                 -4.16088100   -0.88259900    1.66535400
 H                 -4.39843500   -0.34742000    2.57998200
 C                 -5.18598800   -1.32674800    0.82631600
 H                 -6.22336200   -1.13370500    1.08238600
 C                 -4.86937800   -2.02270900   -0.34143400
 H                 -5.65848600   -2.36865200   -1.00254100
 C                 -3.53638600   -2.27083200   -0.67375500
 C                  0.64090900    2.68565000   -0.49752500
 C                  1.97963400    3.29764600   -0.20802200
 H                  2.78664000    2.57732900   -0.36857200
 H                  2.04898400    3.64292300    0.82713200
 H                  2.16700900    4.16223400   -0.85930200
 C                 -0.58873300    2.96311700    0.15562600
 C                 -1.63974300    2.21687100   -0.53600600
 C                 -1.06820900    1.52991000   -1.63713500
 C                  0.36769000    1.73005500   -1.56946700
 C                  1.36233600    1.28771800   -2.60261200
 H                  2.35284900    1.13576400   -2.16727200
 H                  1.45630000    2.03535300   -3.40364200
 H                  1.06100100    0.34450600   -3.06671700
 C                 -1.79937800    0.74163800   -2.68596200
 H                 -1.20391200   -0.10698200   -3.03664200
 H                 -2.03128200    1.36092200   -3.56367400
 H                 -2.74416900    0.34392200   -2.30499800
 C                 -3.09991400    2.29681300   -0.19708100
 H                 -3.25551000    2.36309200    0.88360600
 H                 -3.64725500    1.42165200   -0.55471800
 H                 -3.55837900    3.18806500   -0.64802300
 C                 -0.81343900    3.91815800    1.29308800
 H                 -1.58653000    3.55322000    1.97679600
 H                 -1.13670800    4.90506500    0.93304800
 H                  0.09805500    4.06422600    1.87898300
 C                  2.09300800   -0.76555200    2.04464200
 H                  1.39712300   -1.61255000    2.11696500
 C                  1.23643500    0.52175400    1.90940400
 H                  0.55846700    0.55061600    2.78900800
 H                  1.90533700    1.38934900    2.01396800
 C                  2.93250000   -0.77415400    3.33568900
 H                  2.26388600   -0.74180800    4.20199600
 H                  3.55943000   -1.66982200    3.42488700
 H                  3.58265000    0.10534600    3.40427900
 H                  2.63484900   -2.25990400   -2.37940100
 H                 -3.28589500   -2.79213200   -1.59245900
 H                 -2.02687400   -0.80687000    2.00206800
63
D
 Ru                -0.56545000   -0.51115500    0.30387500
 N                 -0.50972100    2.36913100   -0.24172700
 N                  1.58375200    1.84299700   -0.18421000
 C                  0.14985400   -3.76415700    1.22639300
 H                 -0.70326300   -3.87253600    1.90095800
 H                  1.01504000   -3.46639100    1.82641700
 H                  0.36407900   -4.76019200    0.81685100
 C                 -2.86454000    3.11082300   -0.34002300
 C                  1.49976200    3.20379400   -0.50487700
 H                  2.38161800    3.80705300   -0.64462800
 C                 -0.12785500   -2.78529200    0.12038100
 C                 -4.54974300    1.44915600    0.11845800
 H                 -5.59603500    1.17464600    0.23179100
 C                 -1.42961600   -2.50788400   -0.44722400
 C                  0.86524300   -2.12674000   -0.66059900
 C                 -1.90145600    2.12135800   -0.14474000
 C                  3.19386200    0.49303800    1.09952000
 C                  0.32192800    1.29965400   -0.02023700
 C                 -2.18499100    0.77609900    0.17374500
 C                  2.85414800    1.19990200   -0.05656500
 C                  0.17270200   -1.39379400   -1.69518000
 C                 -3.55515600    0.48391000    0.31254200
 H                 -3.85798900   -0.52327300    0.58840500
 C                 -1.23033100   -1.66332000   -1.58788000
 C                 -4.21007400    2.76394500   -0.21087800
 H                 -4.98070400    3.51477000   -0.35818900
 C                  3.79391700    1.35831500   -1.08260900
 C                  0.18647500    3.52961100   -0.53414900
 H                 -0.29635700    4.47342700   -0.72649500
 C                  2.34386800   -2.37848900   -0.58656200
 H                  2.92222000   -1.56290600   -1.02382400
 H                  2.60664600   -3.29556000   -1.13368900
 H                  2.68711500   -2.50736900    0.44343700
 C                 -2.28663200   -1.23069200   -2.56415500
 H                 -2.00266000   -0.30829900   -3.07705800
 H                 -3.24291500   -1.04435000   -2.07030900
 H                 -2.44608100   -2.00143300   -3.33021500
 C                 -2.71814400   -3.17320600   -0.05308700
 H                 -2.80891100   -3.28223200    1.03191300
 H                 -2.79366500   -4.17895100   -0.48878500
 H                 -3.58353500   -2.60307000   -0.39984300
 C                  4.47120800   -0.05395600    1.22239400
 H                  4.73189600   -0.59895400    2.12499900
 C                  0.83001600   -0.65488300   -2.82856900
 H                  0.20031000    0.15865200   -3.19843700
 H                  1.02477600   -1.33083200   -3.67207600
 H                  1.78778600   -0.22587600   -2.52574400
 C                  5.07096000    0.81184100   -0.94878800
 H                  5.79402100    0.93798500   -1.74915800
 C                  5.41383500    0.10402500    0.20439300
 H                  6.40768900   -0.32051300    0.30915100
 C                 -0.04335400   -0.21098600    2.44882900
 H                  0.79905700   -0.86348900    2.68680900
 C                 -1.31449400   -0.82066000    2.31816900
 H                 -1.41855700   -1.88878900    2.48946600
 H                 -2.20735600   -0.24798000    2.55438800
 C                  0.06750000    1.18499900    3.03502200
 H                 -0.79162900    1.79774100    2.74541000
 H                  0.08467100    1.13721400    4.13324600
 H                  0.97333400    1.71636300    2.72372900
 H                  2.46255200    0.37785700    1.88663800
 H                  3.51922600    1.90260600   -1.98098000
 H                 -2.58416700    4.13212600   -0.58545600
63
TSA_B
 Ru                -0.19993300    0.73785000   -0.44534300
 C                  0.35708600   -1.18707000   -0.16410200
 N                 -0.61835400   -2.15743000    0.11878200
 C                 -2.02812300   -1.92910300    0.05240700
 C                 -2.51392000   -0.95825500   -0.87216600
 C                 -3.88328800   -0.65266100   -0.83268000
 H                 -4.27359900    0.08032400   -1.53349900
 C                 -4.74636500   -1.30093100    0.05475300
 H                 -5.80464600   -1.05430000    0.05303600
 C                 -4.25967100   -2.28158800    0.91946400
 H                 -4.92758500   -2.79624300    1.60312200
 C                 -2.89306600   -2.58194000    0.92732900
 C                 -1.51489600   -0.42184700   -1.80287000
 C                 -0.03555100   -3.34921600    0.54452700
 H                 -0.61420300   -4.23243600    0.75919900
 C                  1.30125900   -3.16212200    0.55116900
 H                  2.10516100   -3.84808100    0.76106000
 N                  1.53689400   -1.85250700    0.11826400
 C                  2.85566400   -1.34408300   -0.08032300
 C                  3.16831700   -0.59836100   -1.22212000
 C                  4.47452200   -0.15386200   -1.41611400
 H                  4.71239400    0.42283900   -2.30542100
 C                  5.47568100   -0.45116400   -0.48646000
 H                  6.49153000   -0.10220600   -0.64597500
 C                  5.15974700   -1.19766500    0.64816200
 H                  5.92633300   -1.43149200    1.38112500
 C                  3.85158900   -1.64090500    0.85716700
 C                 -1.20459800    2.57885700    0.53804700
 C                 -2.44445100    3.29326500    0.07932000
 H                 -3.28639700    2.60262900   -0.04238500
 H                 -2.29098500    3.80178500   -0.87755700
 H                 -2.75660500    4.05976900    0.80133400
 C                  0.15488600    2.89481100    0.17040300
 C                  1.05055200    2.06583000    0.92377100
 C                  0.22355900    1.17371700    1.70250200
 C                 -1.16613600    1.51365300    1.48975600
 C                 -2.34233400    0.95993000    2.23769300
 H                 -3.22691300    0.87900000    1.59941300
 H                 -2.60488600    1.60190000    3.09068200
 H                 -2.13598500   -0.03857700    2.63009800
 C                  0.73138600    0.22726700    2.75531200
 H                  0.05879700   -0.62352000    2.89444500
 H                  0.82231900    0.73883700    3.72282600
 H                  1.71828500   -0.16423700    2.49745700
 C                  2.53860700    2.23213000    1.03417500
 H                  2.96353300    2.64682700    0.11605600
 H                  3.04278100    1.28087300    1.22059400
 H                  2.80418700    2.91418900    1.85597900
 C                  0.57846800    4.01236600   -0.74346200
 H                  1.51615000    3.77364300   -1.25254600
 H                  0.73197500    4.94264800   -0.18036000
 H                 -0.17199900    4.21761800   -1.51202300
 C                 -1.37567500    0.91313900   -2.37603700
 H                 -1.18684200    0.93581000   -3.45661300
 H                 -2.08823700    1.68920200   -2.10330000
 H                 -0.11629600    1.25285200   -2.12734800
 C                 -0.89496900   -1.46972800   -2.73806000
 H                 -1.52630400   -1.56906400   -3.63273200
 H                  0.10400300   -1.16075600   -3.06700100
 H                 -0.80898300   -2.46305000   -2.29521600
 H                 -2.50287800   -3.29490900    1.64761200
 H                  3.60228200   -2.20516700    1.75060500
 H                  2.38121600   -0.35933400   -1.92625300
63
TSB_C
 Ru                 0.20047900    0.80890200   -0.10420400
 C                  0.12513800   -1.19730300   -0.31501100
 N                  1.24204000   -2.02882200   -0.57831800
 C                  2.56214300   -1.87898700   -0.06426900
 C                  3.18321100   -0.62358400    0.09377700
 C                  4.48912600   -0.60539300    0.60834700
 H                  4.99032300    0.34473500    0.74109500
 C                  5.17913600   -1.76864300    0.94250400
 H                  6.19455200   -1.70585900    1.32204100
 C                  4.54624500   -3.00014900    0.80211300
 H                  5.04812700   -3.92060800    1.08529800
 C                  3.24352100   -3.04731800    0.31746600
 C                  0.84961600   -3.25003500   -1.14192700
 H                  1.56312000   -3.96329500   -1.51732800
 C                 -0.49072000   -3.27446800   -1.15858500
 H                 -1.17840300   -4.03462100   -1.49074900
 N                 -0.94072300   -2.06808100   -0.60804000
 C                 -2.27157400   -2.03296000   -0.09975200
 C                 -2.49540400   -1.87466800    1.27206800
 C                 -3.78886200   -1.99689400    1.78059600
 H                 -3.95720900   -1.87911300    2.84731900
 C                 -4.85989500   -2.28924000    0.93136900
 H                 -5.86358100   -2.39061400    1.33314200
 C                 -4.63006400   -2.45833700   -0.43538900
 H                 -5.45566000   -2.68524400   -1.10366900
 C                 -3.34076900   -2.33010300   -0.95252200
 C                 -1.15755700    2.31201900   -1.11888500
 C                 -1.41168400    2.44934400   -2.59339900
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 H                 -2.09467100    3.28603700   -2.80121400
 C                 -0.18901500    3.06180800   -0.36567700
 C                 -0.38888700    2.76174600    1.02310500
 C                 -1.49470700    1.86410400    1.14471600
 C                 -1.97174500    1.58407600   -0.19022200
 C                 -3.31266700    1.00680100   -0.54421200
 H                 -3.28841600    0.45460500   -1.48571600
 H                 -4.03755300    1.82488100   -0.66460700
 H                 -3.69940600    0.34053400    0.22568600
 C                 -2.17132600    1.49293600    2.43363200
 H                 -2.70793100    0.54654900    2.35149500
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 H                 -1.45300300    1.39872200    3.25337100
 C                  0.35028200    3.39146100    2.17274700
 H                  1.37781000    3.65067300    1.90433000
 H                  0.39469800    2.72058600    3.03467900
 H                 -0.14613000    4.31551900    2.49875600
 C                  0.68033100    4.14775800   -0.93729800
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 H                  0.06791500    5.00700700   -1.24189300
 H                  1.23219000    3.82175900   -1.82535300
 C                  1.73241700    0.68803900   -1.54769800
 H                  1.85576600    1.60099600   -2.13104600
 H                  1.78955700   -0.20267000   -2.16984500
 C                  3.27845200    1.92581400    0.04704400
 H                  2.70747000    2.80695700   -0.23362600
 H                  3.53517100    2.00972300    1.10863600
 H                  4.20808100    1.93183400   -0.53308900
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 H                 -3.15678900   -2.45451600   -2.01545600
 H                 -1.65267400   -1.66607400    1.92177400
 H                  1.62579400    0.64965700    0.78669200
 C                  2.46959000    0.66217400   -0.26191000
63
TSC_D
 Ru                 0.38930400    0.51777700    0.21317500
 C                 -0.50512600   -1.28281900    0.08685000
 N                  0.32058300   -2.39817800    0.00830300
 C                  1.71185600   -2.17796800   -0.03260800
 C                  2.13177300   -0.94215900    0.54703500
 C                  3.49258700   -0.61639400    0.33182100
 H                  3.87905400    0.30964200    0.74165600
 C                  4.35988300   -1.45253900   -0.36945900
 H                  5.39538800   -1.15360400   -0.50918200
 C                  3.91221500   -2.67514800   -0.87619000
 H                  4.58918000   -3.33526000   -1.40950200
 C                  2.56886100   -3.02997300   -0.71908400
 C                 -0.39694700   -3.57841200   -0.14843900
 H                  0.07229700   -4.54661800   -0.21288400
 C                 -1.70314000   -3.23150900   -0.15175700
 H                 -2.59285900   -3.83731200   -0.20716100
 N                 -1.76996300   -1.84051600    0.01030500
 C                 -3.01949300   -1.16152300    0.13097000
 C                 -3.26665100   -0.31786400    1.21799900
 C                 -4.52205200    0.27297800    1.35655600
 H                 -4.71293300    0.92527300    2.20379300
 C                 -5.53236400    0.02444600    0.42406900
 H                 -6.50916500    0.48394100    0.54171900
 C                 -5.27911500   -0.81647100   -0.66059300
 H                 -6.05502300   -1.01130500   -1.39509500
 C                 -4.02379300   -1.40810300   -0.81169100
 C                  1.44275300    2.44356200   -0.48513200
 C                  2.76890200    3.02022700   -0.07228300
 H                  3.59859900    2.37239000   -0.36554900
 H                  2.82894700    3.17183900    1.00986000
 H                  2.93896800    3.99737100   -0.54584100
 C                  0.17626300    2.77636800    0.07489700
 C                 -0.85198700    2.12269200   -0.69862100
 C                 -0.18701200    1.40438100   -1.77381500
 C                  1.21703600    1.59470100   -1.64240700
 C                  2.27916800    1.12809500   -2.59563200
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 H                  2.60366200    1.94332300   -3.25730800
 H                  1.91623300    0.31598400   -3.23113200
 C                 -0.89006300    0.69856700   -2.90002500
 H                 -0.27537300   -0.10219900   -3.32016000
 H                 -1.12836400    1.39674600   -3.71430200
 H                 -1.83115800    0.25430100   -2.56556600
 C                 -2.31979000    2.42864900   -0.62815000
 H                 -2.64570400    2.61559700    0.39807300
 H                 -2.92787300    1.61023400   -1.01886700
 H                 -2.55828800    3.32656500   -1.21789300
 C                 -0.06489000    3.72298300    1.21573500
 H                 -0.95770400    3.44579100    1.78316600
 H                 -0.20891900    4.74964300    0.85260900
 H                  0.77733600    3.73969000    1.91355300
 C                  0.28458500    0.34094600    2.28560400
 H                 -0.55365400   -0.17276300    2.76381300
 H                  0.49270500    1.28216300    2.80373500
 C                  2.67305300   -0.08861800    2.99421000
 H                  2.34995900   -0.10043400    4.04055700
 H                  3.55156400   -0.73330700    2.89222100
 H                  2.96813300    0.93886400    2.75698700
 H                  2.18557800   -3.93789700   -1.17645900
 H                 -3.81747300   -2.05453400   -1.65948200
 H                 -2.47388800   -0.12771600    1.93031200
 C                  1.49901900   -0.54402400    2.12436700
 H                  1.21916300   -1.56681900    2.38938600
