28
dvpe
  C   -2.90919045231065      0.15604155052951     -0.14082760242008
  C   -1.58771181410594      0.86920709344341      0.14224553112497
  P   -0.17277301379932      0.06416690095915     -0.78243501606846
  H   -1.37466934681699      0.89067895408136      1.22267725669609
  H   -1.63524614759263      1.91504955541628     -0.20085718636869
  C   0.01471079718531     -1.44845020383858      0.22276351149261
  C   -0.05642689650499     -2.67273834984784     -0.31115974407493
  C   1.19489991322693      1.07384858609749     -0.13196684320286
  C   2.33560758578767      0.62121693303088      0.40578503421072
  P   -4.32412860417425      0.96108007902477      0.78385537153772
  H   -2.86165534672506     -0.88980142245310      0.20227351360231
  H   -3.12223390715880      0.13457130851331     -1.22125915675861
  C   -5.69180114617624     -0.04860308706921      0.13338846996190
  C   -6.83250971375719      0.40402614447528     -0.40436343306825
  C   -4.51161650327495      2.47369741940185     -0.22134219414093
  C   -4.44048323064583      3.69798566170585      0.31258139672930
  H   -5.56546868788861     -1.12651106101975      0.28880757322884
  H   -7.01320470167647      1.47009386644412     -0.55905412257068
  H   -7.63350383154721     -0.27699133845360     -0.69858880081919
  H   -4.66822832000093      2.35323128424673     -1.30094496779287
  H   -4.29306758803112      3.83983490166511      1.38588268051593
  H   -4.52739028168513      4.59970797188861     -0.29845067406821
  H   1.06857034403161      2.15175702156383     -0.28738464941481
  H   2.51630123009359     -0.44485110854593      0.56047491334460
  H   3.13660276006638      1.30223283375622      0.70001115433400
  H   0.17132250346564     -1.32798397355777      1.30236625859906
  H   -0.20384257490818     -2.81458729953323     -1.38446106203161
  H   0.03047626342341     -3.57446085742477      0.29987262442214
  
  74
dvpe-H2BMes
  C   -0.47677692623814      0.13230074448624      1.13398076969277
  C   -0.20680767255405      1.50954588196771      0.52330547748375
  P   1.54301386740173      1.66992818922405      0.00750762070175
  H   -0.48076858035898      2.30755651877296      1.22539084409542
  H   -0.79602533280915      1.64516341083408     -0.39735357562331
  C   2.50598291854327      1.51295277176671      1.53342494675222
  C   3.00209646711420      2.53524419983540      2.23666518805698
  C   1.75402068242140      3.39390364541841     -0.48908353340370
  C   0.82142212357436      4.34927389345628     -0.42266337157404
  P   -2.28330422106627     -0.20152756564116      1.20096347977165
  H   -0.08483737580076      0.06962848218337      2.15882428236220
  H   -0.02166573847355     -0.66316903023352      0.53067417878159
  C   -2.35377422705447     -1.93509281614975      1.71747191805230
  C   -2.73171909900098     -2.95547204294400      0.94259139361776
  C   -2.75764350854800     -0.18005240445608     -0.53656970270308
  C   -4.02839480962926     -0.21005597252658     -0.95787418000795
  H   -2.07594927457534     -2.09677023023677      2.76389254323854
  H   -3.02467289429194     -2.80171106346918     -0.09716930696568
  H   -2.76877075907263     -3.97556319230497      1.32942220703047
  H   -1.94067233270583     -0.15408589935717     -1.26281877229331
  H   -4.87819209242690     -0.24455471635404     -0.27519146135878
  H   -4.24902441698875     -0.19115002327259     -2.02747295460233
  H   2.73380506101878      3.60541322042392     -0.92775786486540
  H   -0.17333540544372      4.17095420416930     -0.01111542641099
  H   1.01799045951730      5.35523636111261     -0.79823042872944
  H   2.70847397476373      0.47951262601876      1.82822314678441
  H   2.83014448942045      3.57257678259029      1.94256910220864
  H   3.60256224497041      2.36720224875035      3.13277090172147
  B   -3.18896546152302      1.02677877969225      2.41666263059628
  C   -4.67827712483217      1.25217051406855      1.87322441796102
  H   -3.06718620184810      0.45472996970535      3.48584932920512
  C   -5.74552487102954      0.39818072724183      2.24907848959577
  C   -4.95186763439543      2.26296191982894      0.91610366822586
  C   -6.23529127034489      2.39773184934319      0.36906771988541
  C   -7.01583606294150      0.55566658303336      1.68031143668276
  C   -7.28510532888397      1.55129023257486      0.73471587514856
  C   -8.66640233041558      1.72383877657757      0.15664292232884
  H   -9.18502816948375      0.75931496052463      0.06006697914475
  H   -8.62991157857165      2.19566549794516     -0.83529936884328
  H   -9.28926428129767      2.36491671968277      0.80160155276608
  C   -5.53643601961695     -0.71307228846961      3.24868266229692
  H   -5.13449066076090     -0.32649770528722      4.19624383358568
  H   -4.81076939705823     -1.45530543978905      2.88250893663044
  H   -6.47935423424739     -1.23738564939693      3.45600749237900
  C   -3.86812222555866      3.19486567929712      0.43466924449683
  H   -3.38682706587809      3.71928004644997      1.27252000145531
  H   -4.27265499211250      3.94023207698012     -0.26376181896166
  H   -3.07223186899215      2.63980542184848     -0.08878456724391
  H   -6.41693945171565      3.18213393181550     -0.37170770939457
  H   -7.82004788320984     -0.12176059931264      1.98296562260034
  H   -2.46612221708742      2.00633282089912      2.37726470330856
  B   2.12181227089757      0.35216275516261     -1.32382120346195
  C   0.86367711740500     -0.40641674751056     -1.98030188146233
  H   2.77431496167322      1.03305881437567     -2.09702957615661
  C   0.03861714097652      0.22926945043836     -2.94243886194681
  C   0.55919082841439     -1.75470811403474     -1.65138790884005
  C   1.40514881756270     -2.54663488404714     -0.68203827454195
  H   2.43030757647531     -2.66861328245848     -1.06109422198871
  H   0.97482925762369     -3.54338634496900     -0.51630024073655
  H   1.50241168632207     -2.05203995180101      0.29604425058687
  C   0.30040747221788      1.65282112948185     -3.36489144875854
  H   0.14279475282191      2.36565027058844     -2.54075194855667
  H   -0.36285668086215      1.95037325515883     -4.18793318364614
  H   1.34421622048657      1.78455826864577     -3.68494290981946
  C   -1.03211991738541     -0.45581156029598     -3.53618889363089
  C   -1.34276932666738     -1.77463287071510     -3.19506108441888
  C   -0.52950908824059     -2.40447656889218     -2.24781338596580
  C   -2.53109601209086     -2.48236357152966     -3.79069563220829
  H   -2.28765561810626     -3.51935083621510     -4.06361946481157
  H   -2.89493696932503     -1.96740603110576     -4.69012724784875
  H   -3.36606183304125     -2.52425018830999     -3.07185645801211
  H   -1.64411559397012      0.06062360524299     -4.28134434726213
  H   -0.74201311863746     -3.44072862816109     -1.96968575788433
  H   2.86150077214871     -0.34981235256693     -0.66407948509235
  
  23
H2BMes
  C   -3.58074275162811     -0.68808508726707     -0.00352128175626
  C   -3.65760557822403      0.70631174289711      0.02997151668252
  C   -2.46205636998556      1.48945576235674      0.02996191748171
  B   -2.52118659271907      3.02056253770809      0.06638250807963
  C   -1.20804671846114      0.79948166187745     -0.00537930907673
  C   -2.35288161822863     -1.35753066684396     -0.03755430728303
  C   -1.17728603768676     -0.59387268623361     -0.03824392450938
  H   -4.50328772251162     -1.27425999815363     -0.00345345834693
  H   -0.21180884444289     -1.10619262014869     -0.06547032840438
  H   -3.56994740422071      3.60569971742640      0.09623145097595
  H   -1.52120097193206      3.68628561308579      0.06640364565200
  C   -5.02799178524098      1.33888591500592      0.06497957669467
  H   -5.80802429426782      0.56633645571450      0.05973835380755
  H   -5.19181555358858      1.99693189859876     -0.79945559817884
  H   -5.16489942671506      1.95788830549685      0.96228764680813
  C   0.10804625930783      1.53918695914322     -0.00870935074735
  H   0.19343048570381      2.20855495363512     -0.87578517641238
  H   0.94672512392526      0.83131769962272     -0.03852789151607
  H   0.22111823075215      2.16704979231190      0.88582831761368
  C   -2.28729164315947     -2.85982905300429     -0.06992265198169
  H   -3.28930638422324     -3.30672271253697     -0.09626290021326
  H   -1.76192254095554     -3.24911038458940      0.81579281823754
  H   -1.73025690379774     -3.21125795330295     -0.95172421910708
  
  74
P2BMes2
  C   -2.82380502209338      1.71516035142246     -0.56023115267278
  C   -1.84407854894494      1.34055379513705      0.55609147964915
  P   -0.17330026788670      0.84490876450106     -0.10317416467821
  H   -2.25825057503687      0.52870927658641      1.17816311989157
  H   -1.67700403623258      2.20285424902064      1.22133742475224
  C   -0.56812658357725     -0.85173366917653     -0.76238196613265
  C   0.62543056376193      0.26277372767244      1.47522853550305
  C   1.91196491361160     -0.52500064529836      1.17281113474051
  H   -0.09020870099858     -0.37277857619308      2.02513154522334
  H   0.83170200246969      1.13911322488164      2.10923971305075
  C   0.72771555919240     -1.62806951934979     -1.05615869621499
  H   -1.18229868112487     -0.75005627332882     -1.66992392466529
  H   -1.17765132519144     -1.39113498037001     -0.01628204495708
  B   1.85544194282194     -1.62557549924715      0.04665969851668
  H   1.23561820445408     -1.17398970191615     -1.93368723310522
  H   0.51001132282437     -2.65630099498721     -1.39114134065953
  H   2.36012139966447     -0.93004825074902      2.09597904842317
  H   2.68903973982579      0.17148629481074      0.79061419346650
  C   2.99814528580505     -2.69807640056826     -0.03309062344239
  C   2.79520108720214     -3.94008717637546      0.61022286680582
  C   4.20839413919579     -2.47666010441910     -0.72173641911855
  C   3.78375655431089     -4.92656137189214      0.55309579041477
  C   4.98660099824983     -4.72038878465300     -0.13318087049608
  C   5.17634925545907     -3.48808112201205     -0.76618944793061
  C   6.05281347903684     -5.78528350154773     -0.16599982161017
  H   5.61369096213400     -6.79238228297418     -0.19940281644234
  H   6.68884800976238     -5.73684136251850      0.73267504365689
  H   6.70930289438319     -5.66777872145974     -1.03904047055308
  C   1.50659546028012     -4.19294736959770      1.35742595540201
  H   0.63143211641637     -4.11261529839638      0.69283527463105
  H   1.36126399571258     -3.46050719590515      2.16797855951720
  H   1.49142086016300     -5.19407214594109      1.80812247727056
  C   4.48147808946428     -1.15067067493312     -1.39268979907129
  H   3.59604756655865     -0.76359746706719     -1.91832335224820
  H   5.29589268852077     -1.23349378935184     -2.12484974828678
  H   4.77848642759756     -0.38601888336781     -0.65694631645173
  H   3.60790481883829     -5.88426786024796      1.05170452255468
  H   6.10517567198893     -3.30803230951734     -1.31520297496164
  P   -4.49395992317579      2.21312310806761      0.09884830780929
  H   -2.99184602206264      0.85240805823345     -1.22463581542528
  H   -2.40908119298611      2.52606487847666     -1.18318433851010
  C   -5.29344815881423      2.79117907729071     -1.48066764682036
  C   -6.57956624368054      3.58007364007659     -1.17955484102650
  H   -5.50029037358556      1.91317713051766     -2.11218754440325
  H   -4.57793808772746      3.42504959329918     -2.03267402111519
  B   -6.52279586311396      4.68256271307614     -0.05536756061731
  H   -7.35720683708404      2.88478519928922     -0.79636607938431
  H   -7.02751439206125      3.98385919738686     -2.10340434723923
  C   -5.39355765615332      4.68884854862153      1.04589933042794
  C   -4.09813333588337      3.91148827837760      0.75305328132359
  H   -5.90020284729933      4.23836679404625      1.92598422317421
  H   -5.17541199395525      5.71837030505988      1.37668146082356
  H   -3.48304106865899      3.81223774563571      1.66024048722818
  H   -3.48925873308406      4.44863944974290      0.00480175976271
  C   -7.66712556809323      5.75337123226459      0.02429656049715
  C   -8.87646190627822      5.52974034750305      0.71179837437588
  C   -9.84779013355997      6.53937049107144      0.75381348121846
  C   -9.66078674695701      7.77081232879758      0.12049126346523
  C   -8.45815521319771      7.97861707843932     -0.56773815696379
  C   -7.46764081809742      6.99531325256182     -0.62237685902635
  C   -10.71939384860566      8.84283241302675      0.16557661584774
  H   -11.53777463384685      8.56651985379032      0.84376871145524
  H   -11.15434540244316      9.01564095650894     -0.83140338444144
  H   -10.30405823790724      9.80288551226260      0.50703972426879
  C   -9.14964369149831      4.20308654777974      1.38152211653466
  H   -8.25723028582051      3.80221960101808      1.88433340139988
  H   -9.47313618701240      3.44654472818491      0.64849107774054
  H   -9.94598439637110      4.29108701148897      2.13281711350091
  C   -6.18099563705881      7.24798674826324     -1.37296372013261
  H   -6.16612229058312      8.24975447989515     -1.82223384007285
  H   -6.03875385282828      6.51651400245281     -2.18494490422885
  H   -5.30405098493890      7.16571139419263     -0.71098995458731
  H   -10.77749571620565      6.35728282342467      1.30054022843595
  H   -8.28537655978992      8.93474709630481     -1.07062030126652
  
  55
[Cp*Fe(dvpe)Cl]
  Fe  -5.13238074428065    -15.82882006047788    -10.42964471336546
  Cl  -5.71131550678902    -18.08863500043855    -10.46402381240700
  P   -6.47484142092846    -15.69042475771797     -8.75856972766991
  P   -6.89439322137064    -15.40932221043489    -11.60002072797921
  C   -3.28204375051780    -16.24100176109298    -11.35380161605237
  C   -3.14797033842008    -16.24089629985487     -9.91339057122520
  C   -3.50919992569447    -14.94000303493275     -9.44209348314389
  C   -3.91546335783747    -14.14376836004177    -10.57116487416141
  C   -3.74629159976296    -14.95301940816498    -11.75617879497308
  C   -3.89807313270907    -14.47230532871543    -13.16323173091887
  H   -4.17906364865439    -15.28559775845851    -13.84368822379190
  H   -2.94840614913594    -14.04251825099742    -13.52250979874196
  H   -4.66467648727358    -13.69145222099202    -13.24274196029530
  C   -2.92424166454732    -17.38640830374628    -12.24135812053546
  H   -3.41847598805613    -18.30958502868826    -11.90500855432168
  H   -1.83584869493730    -17.56010488738746    -12.22978609147843
  H   -3.21857571511123    -17.19726208502633    -13.28160853669364
  C   -2.65618869545297    -17.38304103758831     -9.08774770014683
  H   -2.86706795759131    -17.22056302822926     -8.02250098942705
  H   -1.56734225396913    -17.51769840375801     -9.19968085257906
  H   -3.14973966306124    -18.31775196871919     -9.38940292987722
  C   -3.31754955533036    -14.44768095949139     -8.04229262403306
  H   -3.81789785151881    -13.48470063967943     -7.87898479210503
  H   -2.24443558118558    -14.28880785838232     -7.84853872926745
  H   -3.68679860302925    -15.15895259465929     -7.29147858309037
  C   -4.25019167708752    -12.68695059715829    -10.54376255023534
  H   -4.87093364853075    -12.40515412072866    -11.40308130774201
  H   -3.33596406751533    -12.06964023603259    -10.57501091340691
  H   -4.80462186659887    -12.41547852227927     -9.63532297497906
  C   -8.14925031326690    -16.32540565940350     -9.23936927112402
  H   -8.05251041594819    -17.41567229468892     -9.16992722576705
  H   -8.91062722409148    -15.99839777195040     -8.51802282622673
  C   -8.46862761944938    -15.90944960692587    -10.68130303588607
  H   -9.16432208017758    -15.06025939653047    -10.71847239599022
  H   -8.92150436495472    -16.73700699832193    -11.24161883344766
  C   -7.17784456030781    -16.13988506598944    -13.24543370575152
  H   -8.04157956725010    -15.77051721316263    -13.81002496227199
  C   -6.41680436001529    -17.12262766990687    -13.73307664470392
  H   -5.58254592532901    -17.51941410029307    -13.15277547040872
  H   -6.62817143715556    -17.58130610516796    -14.70184323458869
  C   -7.24988741047932    -13.65215619220197    -11.90346537940346
  H   -7.40604463629921    -13.08028697676044    -10.98229406620689
  C   -7.25911697750767    -13.02500204776814    -13.08589182166327
  H   -7.08821766134898    -13.55874168483867    -14.02304867209751
  H   -7.43117427639152    -11.94888554121840    -13.16020597821009
  C   -6.78657033545854    -14.03084489763600     -8.09030884394838
  H   -5.90430441882532    -13.53658037687487     -7.67506296452802
  C   -7.93373567906043    -13.34476807473644     -8.17209661790897
  H   -8.84564279473218    -13.78069543183735     -8.58422794657473
  H   -8.00376606795312    -12.30970258711964     -7.83123511641581
  C   -6.04943476494883    -16.68001532851531     -7.30172848126198
  H   -5.75441073097376    -17.70011666947103     -7.56650933701910
  C   -5.99358659584923    -16.24476404919439     -6.03691780120268
  H   -6.28364479366772    -15.22827630119554     -5.76229472839759
  H   -5.65946222166006    -16.89587723441501     -5.22590835434986
  
  101
[Cp*Fe(P2BMes2)Cl]
  Fe  4.60803562091339      9.32624919822591      5.45961630180357
  Cl  6.45128957836674      8.16950882675474      6.32788970739815
  P   3.90796762978170      9.57370250061652      7.49015875198719
  P   3.60130123124665      7.42510190991046      5.53959024097305
  C   -0.12764646864276      0.78709826049754      4.78032280737761
  C   1.23798677195374      3.26689810378687      4.97447750790984
  C   2.03959653658614     11.90746570952166     14.56085791034274
  C   3.67701194469619      6.78995986061052      7.28245948960797
  H   3.03233636434931      5.91500902977226      7.44435468066657
  H   4.72298727286180      6.49345928226477      7.43477284844367
  C   2.78580270530233     12.46133722745713     12.30252950097649
  C   1.02772560228165      2.47493431259965      6.12220676295280
  C   2.42615882021387     12.84683435467722     13.59665242323408
  H   2.44566273406817     13.90855140781108     13.85951182013845
  C   0.07690633920284      1.58716267653466      3.64973901974604
  H   -0.29607602340111      1.24879609749186      2.67863919997680
  C   3.59169144573079     10.72205789525511      4.30790087468576
  C   2.76912015297018     11.09477025691094     11.94227182029114
  C   2.03357133709471     10.55801606759291     14.19528835450958
  H   1.73895537220709      9.80702300177549     14.93399011566592
  C   0.35465644119455      1.25219802645910      6.00782016103342
  H   0.20237205067957      0.64540019106812      6.90504060344215
  C   3.20820176225247     13.49569097401764     11.28551916091024
  H   2.58251992507361     13.45062191762941     10.37957694864021
  H   4.25042290368100     13.33962368690772     10.96309316761485
  H   3.13499833152508     14.51369411079601     11.69028871312950
  C   2.15817201556006     11.14907595495888      4.31466587156315
  H   1.48186493329563     10.29097182323402      4.19852770250381
  H   1.94371284990540     11.85276462977719      3.49135731137846
  H   1.89053655824034     11.65246287537687      5.25249449654068
  C   5.90028087963364     10.74214353595363      4.59435082067848
  C   5.57826094129616      9.69782140222235      3.64517350341239
  C   2.39498358227546     10.13905300423053     12.90832311389299
  C   1.79367022154919      7.31490878785106      5.15029092925185
  H   1.28280264377499      8.10863791065006      5.71703539210430
  H   1.69982734219535      7.59393036784179      4.09094585290966
  C   4.16061214491891      9.70959070027834      3.45469342824627
  C   1.15980995260476      5.93491488468349      5.38872453532764
  H   0.95524738231767      5.79959150088004      6.47115398066796
  H   0.15185111993508      5.88053208852435      4.94166360279584
  C   7.27629105610480     11.11314213587981      5.03798575023952
  H   7.25194515819696     11.71018872836258      5.95915621264060
  H   7.79107741311183     11.70683277609460      4.26412720651177
  H   7.87482696327921     10.21542659958958      5.24207852654325
  C   0.75006802466932      2.80963265364776      3.72979412047553
  C   4.59778838926161     12.63254525694918      5.79734855141313
  H   3.58660033588149     12.79887662248358      6.18862729275706
  H   4.84853444155668     13.50632863795857      5.17349968085594
  H   5.29630587639100     12.62885007166139      6.64492988853359
  C   4.65220849881264     10.26859659156567     10.17770785460818
  H   4.70438310269081      9.25331154278143     10.62526403027364
  H   5.36021601569804     10.84163085299512     10.80163292563379
  C   2.04804749450986     10.65497086808126      9.37541228240046
  H   1.52321880007732      9.70438277971158      9.60854852918790
  H   1.27392587742892     11.41686015716021      9.56935302111064
  C   3.54847848461997      4.66667345831811      4.82319916247457
  H   3.93140841892914      4.24776547396678      5.77746744349986
  H   3.85376581564120      3.90545875516968      4.08445666886584
  C   3.41818141725569      8.95443362979423      2.39810056726074
  H   3.83894226074160      7.95574252145836      2.22275829656218
  H   3.47233710445550      9.50106494329950      1.44211128715181
  H   2.35445089284443      8.84110202995194      2.64238571494545
  C   4.68707755764683     11.37964859458267      4.98420727533289
  C   6.57048747746826      8.81755858722193      2.95951833848138
  H   7.28693055008564      8.40695381909422      3.68532302275797
  H   7.13704434386409      9.37190543441645      2.19278661637870
  H   6.07732581096953      7.97116536834211      2.46303750788671
  C   0.95529377975822      3.65102587725709      2.49175148665379
  H   0.49355847436819      4.64595774300749      2.59904286328153
  H   0.51725918879435      3.17607712521648      1.60403908918677
  H   2.02576250766917      3.81472239979177      2.28864229785909
  C   2.40947899292096      8.66415466579344     12.57868844263244
  H   2.01550165920276      8.46312341211269     11.57108934953247
  H   1.80641659284458      8.08827079328939     13.29343214096053
  H   3.43339709744696      8.25831158507289     12.61206181563163
  C   4.23984050173055      6.01132829618884      4.54522938613203
  H   4.10613968723181      6.29849728581025      3.49110287256031
  H   5.32378310974896      5.97868923237135      4.72738854377856
  C   -0.82005945964341     -0.54712683880211      4.67070221290890
  H   -1.62952020748430     -0.51955512863275      3.92753924035483
  H   -1.24861927913445     -0.85611360132372      5.63386581783005
  H   -0.11573309259663     -1.33399820412868      4.35590319157351
  C   2.46720989993166     10.66471092342612      7.89579882955616
  H   2.75708709955962     11.68261135015127      7.60003459731483
  H   1.63736907013977     10.37410148350437      7.23337685165729
  C   1.61762579451799     12.34352914795639     15.94054591894873
  H   2.24917451228746     13.16260427809679     16.31332822366905
  H   1.67482091725398     11.51319566548569     16.65735853946815
  H   0.57814118356424     12.70918818598767     15.94026463141609
  C   1.49954041290110      2.94519077967214      7.47875967205141
  H   2.52639748425628      3.33952562239690      7.44253207061985
  H   1.48312989645701      2.12895280528598      8.21305389338152
  H   0.85699465165252      3.75074352836698      7.86951776373543
  C   5.13021305637289     10.21318228392260      8.71944688319039
  H   6.04023022694222      9.61186643389479      8.58597737813984
  H   5.37686804536735     11.22491910587822      8.35962044339104
  C   3.30238408831953      7.94536236726048      8.21172465889511
  H   3.68773467026193      7.79186249645075      9.22909954927956
  H   2.20719648421376      8.02420418335476      8.29176111612139
  B   3.17232523704612     10.70288652077864     10.47793047802842
  B   1.98840554751059      4.64394610895413      5.02776807054103
  
  100
[Cp*Co(P2BMes2)]
  Co  3.94090603885097      9.47068289471172      5.44344030883211
  P   3.48444594976246      9.69043846414460      7.46722792786827
  P   3.24082657503023      7.51165059665149      5.58735821380182
  C   0.28725078365431      0.48897206318160      4.47365633578491
  C   1.35833415888027      3.08978492584302      4.84981850722074
  C   2.58283710357769     12.07910626814007     14.73325329319684
  C   3.16895538435167      6.95579617443579      7.36312280353166
  H   2.53123052284592      6.07189965329385      7.51476329368400
  H   4.19694759070103      6.67930612190021      7.64343580975925
  C   3.23829832630095     12.55861038405193     12.43017649431786
  C   1.04439679553925      2.27883620342494      5.95970059888711
  C   3.05974577187484     12.96181921386031     13.75638563059839
  H   3.29722095134716     13.99274923915368     14.03486136883690
  C   0.59352180854820      1.30692831576336      3.37938286086693
  H   0.41622565958343      0.93576899198359      2.36569813231383
  C   3.45638921829192     10.94886904730965      4.03689312323397
  C   2.94183060834883     11.23041354164140     12.04936774891212
  C   2.29672334256872     10.76624041963878     14.34610012241503
  H   1.92706292502081     10.05855886286928     15.09382467180962
  C   0.51873679214412      0.99683213988766      5.75600086321203
  H   0.28260949924103      0.37667850247682      6.62554279582484
  C   3.75158439872556     13.53313078040422     11.39610763148391
  H   3.01563971920344     13.69019333865077     10.59118242361351
  H   4.67448385612233     13.16565794859284     10.91887655453978
  H   3.97392666492340     14.51279190685612     11.83926436775097
  C   2.14867383237459     11.61783640304438      3.74970112270305
  H   1.39042103612536     10.89015084943917      3.42910576369244
  H   2.23752782876114     12.37628398543432      2.95081353300964
  H   1.75473545129582     12.12542046810827      4.64111619662480
  C   5.63520317234515     10.55334567841815      4.84067722013295
  C   5.33293751845010      9.54729061472519      3.88397357536862
  C   2.47168414066294     10.32981622499265     13.02672312176406
  C   1.51444738350660      7.17193871699823      4.97773103494525
  H   0.86321746714445      7.93555939291572      5.42894948689414
  H   1.55052799663019      7.41330068143931      3.90377699422253
  C   3.97885601301929      9.78229906947622      3.39512036723479
  C   0.97676647474225      5.74816228972924      5.19038255943338
  H   0.65579321941017      5.62675800492320      6.24714892737415
  H   0.03837865226940      5.58652243424336      4.63106430115211
  C   6.95191911595231     10.76993946463087      5.51789267000466
  H   6.82899201998964     11.25251029301229      6.49698392421261
  H   7.61704254846457     11.41638326072011      4.91750840980722
  H   7.47787491690073      9.81977814510922      5.68406434673085
  C   1.12345139708882      2.58911679788869      3.54956210344265
  C   4.41846261582161     12.68365258762417      5.73579313700684
  H   3.38597475385310     13.00137264382739      5.93228502518463
  H   4.90880057502545     13.49769182524890      5.17569956177923
  H   4.93838677821148     12.60135950862542      6.70119469243965
  C   4.51618156536835     10.14312090274233     10.13658201235893
  H   4.40588088323241      9.11926626129122     10.55362117422650
  H   5.35350700625527     10.55546804455132     10.72684439184036
  C   1.97194537663256     10.99917752609108      9.53246058681383
  H   1.31721580843580     10.13285708897553      9.76838661175285
  H   1.34515791699592     11.86536293767307      9.80657789376575
  C   3.51975764819159      4.70659979931155      5.03947793643523
  H   3.76976919723166      4.40053019895506      6.07765414979206
  H   4.01830628746447      3.93587331644200      4.42655357007002
  C   3.31821839479675      9.02781547101052      2.28388175818408
  H   3.60664209332217      7.96703558425450      2.27723947703542
  H   3.60025261066190      9.44276659538158      1.30112002433937
  H   2.22307161382779      9.07738983869675      2.35751210498704
  C   4.46740092853170     11.40710051161125      4.95586292731797
  C   6.28720322498597      8.52003135545619      3.36130000717649
  H   6.96920094797228      8.16630096252457      4.14701148565608
  H   6.90703904793521      8.93173037819488      2.54554715668383
  H   5.76353923876725      7.64412249739150      2.95759740340941
  C   1.44011688967584      3.45174739480084      2.35030009159417
  H   0.84896718845749      4.38179588515517      2.35639399513114
  H   1.22705865650472      2.92881984849707      1.40866911208353
  H   2.50159504494136      3.74711695792960      2.33552783300274
  C   2.18131828669443      8.89006078554628     12.67049029684640
  H   1.64088066158510      8.80449332658407     11.71570457337380
  H   1.57212488784022      8.40188391011450     13.44292801132294
  H   3.11137607955964      8.30759160751888     12.56973539491191
  C   4.11015291819075      6.09852507556662      4.76246953444184
  H   4.07073617122397      6.31531892273993      3.68337867296761
  H   5.17119590682464      6.16146810889699      5.04645631601888
  C   -0.24813161255944     -0.90560175405299      4.27276473664625
  H   -0.94541471605309     -0.94958548942953      3.42403173517594
  H   -0.77401629617698     -1.26515312288542      5.16772102363580
  H   0.56690625597137     -1.61646086324357      4.06118053244784
  C   2.29616606050229     11.00119874949037      8.02981669428049
  H   2.74943896282590     11.96088247536993      7.74165319562180
  H   1.39276637536264     10.89180631557982      7.41019514736290
  C   2.35857110019693     12.53990020954494     16.15072569897794
  H   3.13643169338771     13.24780139220674     16.47052474106402
  H   2.35614468711228     11.69352652178214     16.85105415772866
  H   1.38926183037406     13.05431849410312     16.25173513729804
  C   1.25054011380846      2.78954917625007      7.36696496575193
  H   2.24960775087760      3.23238559040061      7.49895478055284
  H   1.14429480776834      1.98310681743964      8.10459365116617
  H   0.51484136602231      3.56887231619779      7.62271392956149
  C   4.87815590159263     10.05454325021780      8.64586266019473
  H   5.66430989038347      9.31001654544982      8.45071738192474
  H   5.28743609402227     11.01588633042432      8.29574789945570
  C   2.68941564827634      8.15466570870174      8.17810287835668
  H   2.89035004997266      8.03786165799124      9.25305205755206
  H   1.60140108290378      8.28207812961324      8.06193553684257
  B   3.15816967752511     10.81992969441059     10.55037196935053
  B   1.95600891221203      4.53341704788941      4.99359506955295
