20
COD
 C                  1.03738100    1.65289400    0.02883800
 H                  0.72552700    0.82501000    0.66807500
 C                  1.07587400    2.86209100    0.60176100
 H                  0.81738800    2.90469000    1.66034100
 C                  3.49182800    2.56662700   -1.78042100
 H                  4.30239600    1.97802500   -2.21139700
 C                  3.83985200    3.46973400   -0.85570000
 H                  4.90610500    3.55155700   -0.63734800
 C                  1.47136700    4.19170900   -0.00395800
 C                  1.35280000    1.22027000   -1.38263800
 C                  2.11296100    2.20964300   -2.29266200
 C                  2.99771200    4.42327500   -0.04299600
 H                  1.03269600    4.99367000    0.60301100
 H                  1.05006500    4.31750600   -1.00401300
 H                  3.37618400    4.40052800    0.98988200
 H                  3.19015500    5.44981900   -0.39487700
 H                  1.50523500    3.10146300   -2.46229600
 H                  2.22030500    1.73540400   -3.27631000
 H                  1.93750900    0.29029700   -1.32048500
 H                  0.41256000    0.93339000   -1.88092300
 86
 [Ni(COD)(dppf)]
  Ni                -0.19151200    0.43460000   -0.00004900
 Fe                 2.53496700    3.04462600   -1.90877900
 P                  1.16905500    1.87499400    0.97367400
 P                  0.18245700    0.61448500   -2.16717900
 C                  2.64572300    2.49008400    0.06215200
 C                  0.93654900    2.15500600   -2.83330400
 C                 -1.28304600    0.39867900   -3.27728500
 C                 -1.70310500   -0.88210900   -3.67400300
 H                 -1.09582300   -1.74903100   -3.43082000
 C                 -2.89678900   -1.05695200   -4.37523600
 H                 -3.20228500   -2.05617100   -4.67522800
 C                 -3.69827600    0.04406600   -4.68527800
 H                 -4.62947400   -0.09194300   -5.22855500
 C                 -3.29300600    1.32160600   -4.29175300
 H                 -3.90713800    2.18593300   -4.53170500
 C                 -2.09714500    1.49718300   -3.59371000
 H                 -1.79378600    2.49749900   -3.29823800
 C                  1.36375800   -0.63700800   -2.87231900
 C                  1.47718500   -0.88821700   -4.24934600
 H                  0.82554300   -0.36883900   -4.94607900
 C                  2.41564500   -1.80176600   -4.73216200
 H                  2.49084400   -1.98360700   -5.80121600
 C                  3.25500600   -2.48186500   -3.84505100
 H                  3.98398600   -3.19440600   -4.22192400
 C                  3.14542600   -2.24844500   -2.47299000
 H                  3.78622500   -2.78009800   -1.77437900
 C                  2.20306700   -1.33576700   -1.99409000
 H                  2.10301600   -1.15740100   -0.92738100
 C                  0.59022500    3.47821600   -2.39023900
 H                 -0.15547200    3.71742000   -1.64843200
 C                  1.45241100    4.41468700   -3.02920500
 H                  1.46460400    5.48281700   -2.85617600
 C                  2.34213700    3.68726800   -3.87347800
 H                  3.15321300    4.10521200   -4.45570100
 C                  2.02589600    2.30247700   -3.76078000
 H                  2.55810200    1.49317700   -4.23865400
 C                  3.50375200    1.66459200   -0.74396400
 H                  3.39862700    0.60095600   -0.88986700
 C                  4.46557900    2.49569400   -1.38673600
 H                  5.21316900    2.16498600   -2.09579200
 C                  4.21706600    3.84271600   -0.99039900
 H                  4.74238400    4.71945400   -1.34657500
 C                  3.10625900    3.84324700   -0.09806900
 H                  2.64507200    4.71898800    0.33430600
 C                  0.40185300    3.50587600    1.43439400
 C                  0.99303100    4.39770700    2.34397200
 H                  1.91708400    4.12211000    2.84384200
 C                  0.40471200    5.63431700    2.61426800
 H                  0.87611900    6.31282300    3.32066900
 C                 -0.78628700    5.99957200    1.98016900
 H                 -1.24444900    6.96186700    2.19284800
 C                 -1.38824100    5.11871200    1.07978000
 H                 -2.31948700    5.38919800    0.58890900
 C                 -0.79796400    3.88108500    0.81496200
 H                 -1.26717100    3.18534000    0.12564300
 C                  1.91232200    1.35201300    2.58719200
 C                  1.20461400    1.51715100    3.78989300
 H                  0.26392000    2.06021900    3.79248000
 C                  1.69393500    0.98905200    4.98519600
 H                  1.13254500    1.13141000    5.90515700
 C                  2.89517900    0.27652500    4.99976100
 H                  3.27533900   -0.13728400    5.92982700
 C                  3.60405300    0.10064100    3.80922900
 H                  4.54228500   -0.44848500    3.80988200
 C                  3.11704100    0.63280600    2.61415900
 H                  3.68377700    0.49280300    1.69822700
 C                 -2.33934200    0.56516700    0.15643500
 H                 -2.62670000    1.46418600   -0.38949100
 C                 -1.81384100    0.71354500    1.43022500
 H                 -1.71378500    1.72294500    1.81693200
 C                 -1.78392100   -0.38957200    2.47980400
 H                 -2.66281700   -1.03213100    2.35479200
 H                 -1.88487200    0.06383600    3.47367900
 C                 -0.49029000   -1.24438800    2.45940700
 H                  0.25102900   -0.77542800    3.10986100
 H                 -0.69903100   -2.23472300    2.89778900
 C                  0.13230600   -1.39877000    1.08671600
 H                  1.21078200   -1.55910000    1.09494000
 C                 -0.56503900   -1.70982200   -0.07036200
 H                  0.00617100   -2.09679600   -0.90881300
 C                 -2.06313900   -1.98051700   -0.12602300
 H                 -2.37784400   -2.46261500    0.80653000
 H                 -2.26142100   -2.70998500   -0.92089600
 C                 -2.92657800   -0.71944700   -0.39219100
 H                 -3.04803600   -0.59694000   -1.47038100
 H                 -3.93978500   -0.87870700    0.01328200
 65
 dppf
 Fe                 2.55399900    2.39575300   -4.21098000
 P                  4.92360000    4.94950600   -3.86183300
 P                  0.42936300    0.73422800   -2.04629600
 C                  4.45196200    3.18288100   -4.00049600
 C                  0.73065300    1.98651500   -3.34463800
 C                  1.16576600    1.56067900   -0.55641900
 C                  0.49454600    2.52602400    0.20993400
 H                 -0.50625900    2.83855500   -0.07262300
 C                  1.09579400    3.07807500    1.34241600
 H                  0.55898100    3.81960600    1.92890400
 C                  2.38197100    2.68507000    1.72023400
 H                  2.84751300    3.11429900    2.60375800
 C                  3.06366700    1.73020400    0.96208200
 H                  4.06143900    1.41189900    1.25300700
 C                  2.45231600    1.16424000   -0.15820500
 H                  2.97717300    0.40054300   -0.72624200
 C                 -1.37864600    0.97224700   -1.71884900
 C                 -2.15347900    1.99388800   -2.28862000
 H                 -1.69155500    2.71347700   -2.95772400
 C                 -3.51656100    2.09687500   -1.99881900
 H                 -4.10330900    2.89329200   -2.44980800
 C                 -4.12301200    1.18651500   -1.13165500
 H                 -5.18302900    1.26913700   -0.90643000
 C                 -3.36119600    0.16436800   -0.55894600
 H                 -3.82658300   -0.55144900    0.11378500
 C                 -2.00353000    0.05424400   -0.85768300
 H                 -1.42122500   -0.75231100   -0.41698700
 C                  1.03602100    3.38533300   -3.22510100
 H                  1.18273200    3.92312900   -2.29867300
 C                  1.19073000    3.92030200   -4.53730700
 H                  1.47319200    4.93597300   -4.77221800
 C                  0.98443300    2.86814000   -5.47832400
 H                  1.08019400    2.94829900   -6.55324900
 C                  0.70604300    1.67661200   -4.74888100
 H                  0.54437600    0.69262300   -5.17004000
 C                  4.18418500    2.21899800   -2.96933200
 H                  4.14993400    2.42150000   -1.90957200
 C                  3.90578600    0.96470400   -3.58538900
 H                  3.61142700    0.05580600   -3.07727400
 C                  3.99272500    1.13557200   -5.00003600
 H                  3.78587000    0.37871000   -5.74521800
 C                  4.33012400    2.49569700   -5.25719000
 H                  4.43711800    2.95548500   -6.23112400
 C                  6.47300100    4.81023300   -2.85493000
 C                  7.30647200    3.68346500   -2.93255600
 H                  7.00555000    2.82748300   -3.52960900
 C                  8.51734700    3.64333900   -2.23771600
 H                  9.14575500    2.75879600   -2.30587300
 C                  8.91723700    4.72723800   -1.45441400
 H                  9.85774000    4.69320500   -0.91095900
 C                  8.09868100    5.85678700   -1.37450500
 H                  8.39916900    6.70630900   -0.76632600
 C                  6.89169800    5.90009000   -2.07200200
 H                  6.26150100    6.78248400   -1.99352500
 C                  3.73578100    5.59543900   -2.59474800
 C                  2.79336700    6.54362300   -3.01927200
 H                  2.82208000    6.90078400   -4.04609000
 C                  1.81827600    7.02904800   -2.14393500
 H                  1.09075400    7.75700400   -2.49331600
 C                  1.78580700    6.58171200   -0.82254500
 H                  1.02836200    6.95451200   -0.13801100
 C                  2.73902900    5.66042200   -0.37818100
 H                  2.72139600    5.30910500    0.64784800
 C                  3.70652700    5.17307200   -1.25568700
 H                  4.44814900    4.46795800   -0.89354000
12
PhCl
 C                 -2.11682600   -0.26652300    0.00012800
 C                 -0.72165100   -0.25007600    0.00059300
 C                 -0.00966500    0.94986700    0.00002100
 C                 -0.71493200    2.15479600   -0.00103700
 C                 -2.11153100    2.15764400   -0.00151500
 C                 -2.80751900    0.94681700   -0.00093100
 H                 -2.64753400   -1.21258200    0.00058900
 H                  1.07499900    0.93628900    0.00040000
 H                 -0.16643100    3.09255400   -0.00148600
 H                 -2.65451600    3.09822300   -0.00233800
 H                 -3.89389300    0.94084800   -0.00129700
 Cl                 0.15806100   -1.77398400    0.00192900
11
2-pyCl
 C                 -0.77716100   -0.20625800    0.00054300
 C                 -0.01243100    0.96510600    0.00000900
 C                 -0.70265700    2.17455200   -0.00104600
 C                 -2.09975500    2.16092400   -0.00151300
 C                 -2.74574500    0.92575600   -0.00089700
 H                  1.07033500    0.91934600    0.00041000
 H                 -0.15522000    3.11294900   -0.00149500
 H                 -2.67437200    3.08154800   -0.00233300
 H                 -3.83199700    0.86456500   -0.00122600
 Cl                 0.06578500   -1.75633500    0.00188500
 N                 -2.09691200   -0.24846000    0.00012100
11
3-pyCl
 C                 -0.70687100   -0.23658900    0.00058900
 C                  0.01728700    0.95379200    0.00002800
 C                 -0.70192700    2.14851600   -0.00102900
 C                 -2.09716500    2.09310100   -0.00146700
 H                  1.10215000    0.93982400    0.00040800
 H                 -0.18789700    3.10491600   -0.00150200
 H                 -2.68586100    3.00840300   -0.00228800
 Cl                 0.12274400   -1.78226300    0.00192300
 C                 -2.10384100   -0.19808100    0.00008500
 H                 -2.67684800   -1.12254700    0.00051600
 N                 -2.79082300    0.94782900   -0.00092700
11
4-pyCl
 C                 -0.70669100   -0.27210500    0.00061300
 C                 -0.01088800    0.93505900    0.00003100
 C                 -0.76294100    2.11198000   -0.00102400
 H                  1.07301000    0.95870300    0.00038400
 H                 -0.25525700    3.07499500   -0.00150300
 Cl                 0.16718600   -1.79038200    0.00194200
 C                 -2.10001500   -0.26742800    0.00013400
 H                 -2.66503500   -1.19277300    0.00056900
 C                 -2.74000100    0.97395000   -0.00092600
 H                 -3.82775900    1.01866900   -0.00132700
 N                 -2.10095300    2.15013000   -0.00150600
78
A-PhCl
 C                 -1.61537800    0.50246900   -0.02559800
 C                 -3.03319400    0.63942100   -0.02802200
 C                 -3.58612100   -0.31123500    0.89957600
 C                 -2.48210200   -1.03190800    1.46848000
 C                 -1.27547100   -0.53296600    0.89563000
 H                 -0.92530400    1.04766100   -0.65593900
 H                 -3.60899700    1.29770800   -0.66367600
 H                 -2.56100100   -1.85829000    2.16020600
 H                 -0.28045500   -0.91402300    1.08582200
 C                 -1.49469800   -2.40052700   -1.97031400
 C                 -2.21261200   -3.25351100   -1.07975000
 C                 -2.43360900   -1.54638000   -2.61929200
 H                 -0.41995600   -2.36912800   -2.09387800
 C                 -3.59505200   -2.92008800   -1.16849000
 H                 -1.78078600   -3.98480000   -0.40918100
 C                 -3.74606200   -1.85664300   -2.12596400
 H                 -2.19977800   -0.75581500   -3.31818100
 H                 -4.38947100   -3.35149500   -0.57581400
 Fe                -2.53741700   -1.27052700   -0.57687100
 P                 -5.39057300   -0.53479800    1.10895600
 P                 -5.33663200   -1.01674300   -2.46839300
 C                 -5.53615700   -2.17058000    1.94049300
 C                 -4.97969000   -2.43937900    3.20084300
 C                 -6.25181900   -3.18061700    1.28153900
 C                 -5.10604100   -3.70597600    3.77234200
 H                 -4.46210800   -1.65108300    3.74056200
 C                 -6.37857400   -4.44845900    1.85316500
 H                 -6.71859300   -2.95682600    0.32529000
 C                 -5.79984800   -4.71410700    3.09591700
 H                 -4.67012100   -3.90498800    4.74792800
 H                 -6.93704100   -5.22212600    1.33315600
 H                 -5.89978800   -5.69924100    3.54394300
 C                 -5.78600900    0.65128000    2.46451300
 C                 -6.83529200    0.37584600    3.35622500
 C                 -5.17219300    1.91218900    2.51031100
 C                 -7.25499200    1.33866400    4.27460400
 H                 -7.33764800   -0.58511700    3.32019100
 C                 -5.59419500    2.87396200    3.42963900
 H                 -4.36052600    2.14602000    1.82767300
 C                 -6.63806100    2.59177600    4.31344100
 H                 -8.06988400    1.10999600    4.95647600
 H                 -5.10574500    3.84477200    3.45448500
 H                 -6.96857700    3.34206200    5.02676700
 C                 -6.15143800   -2.16847300   -3.66311500
 C                 -7.25277500   -1.68954300   -4.39349700
 C                 -5.77091500   -3.50876500   -3.81748500
 C                 -7.95113500   -2.52779500   -5.25992100
 H                 -7.55373900   -0.65178100   -4.28905800
 C                 -6.47772300   -4.35058100   -4.68115700
 H                 -4.91824000   -3.89866600   -3.27077900
 C                 -7.56780600   -3.86485700   -5.40360400
 H                 -8.79624800   -2.13874200   -5.82197100
 H                 -6.16888300   -5.38703700   -4.79119500
 H                 -8.11510500   -4.52082300   -6.07523400
 C                 -4.81496300    0.37353900   -3.56104300
 C                 -4.28467200    0.16737300   -4.84432700
 C                 -4.96309800    1.68400800   -3.08478600
 C                 -3.88499500    1.25270500   -5.62442400
 H                 -4.19011700   -0.84361900   -5.23167400
 C                 -4.56219900    2.77020900   -3.86587900
 H                 -5.42138100    1.84713900   -2.11352500
 C                 -4.01871000    2.55576800   -5.13379700
 H                 -3.47299900    1.08354100   -6.61593100
 H                 -4.68732400    3.78124600   -3.48736500
 H                 -3.70961300    3.40019000   -5.74434000
 Ni                -6.53923100   -0.34073500   -0.75732200
 C                 -8.15271100    2.66453400   -1.90045500
 C                 -8.07112900    2.83564700   -0.48723700
 C                 -8.31708800    1.40864500   -2.43151300
 C                 -8.18589800    1.76220300    0.36240900
 H                 -7.94736800    3.83252300   -0.07157600
 C                 -8.35278600    0.24212800   -1.59841500
 C                 -8.28696700    0.43110000   -0.16776000
 H                 -8.77299200   -0.67670200   -2.00206200
 H                 -8.44207900    1.28488400   -3.50469800
 H                 -8.18024200    1.89460000    1.43847500
 Cl                -9.15515300   -0.78270200    0.88325100
 H                 -8.11427300    3.53369900   -2.55149200
77
A1-2pyCl
 C                 -1.59785300    0.48232000   -0.08219300
 C                 -3.01277900    0.64507600   -0.10600200
 C                 -3.59530900   -0.28603500    0.82207000
 C                 -2.51265100   -1.01804100    1.41678600
 C                 -1.28920800   -0.54857200    0.85534700
 H                 -0.88938700    1.00793700   -0.70878900
 H                 -3.56520200    1.31436000   -0.75020000
 H                 -2.61991300   -1.83055600    2.12122600
 H                 -0.30399500   -0.94515300    1.06369500
 C                 -1.49617000   -2.43451900   -2.00034900
 C                 -2.22649500   -3.27240200   -1.10575700
 C                 -2.42328400   -1.57940600   -2.66432200
 H                 -0.42043300   -2.41253600   -2.11657200
 C                 -3.60549100   -2.92964100   -1.20678200
 H                 -1.80484000   -3.99944000   -0.42432100
 C                 -3.74148200   -1.87513800   -2.17676000
 H                 -2.17742700   -0.79679100   -3.36793600
 H                 -4.40573600   -3.34627500   -0.61156500
 Fe                -2.54201400   -1.28110000   -0.62682400
 P                 -5.40242600   -0.46359700    1.05719800
 P                 -5.32028800   -1.02326000   -2.52622000
 C                 -5.54089600   -2.06094500    1.96700900
 C                 -5.03752300   -2.22849700    3.26608800
 C                 -6.17753500   -3.13912400    1.33666100
 C                 -5.13758600   -3.46394800    3.90676300
 H                 -4.57821200   -1.38711600    3.77794500
 C                 -6.27840500   -4.37539400    1.97794800
 H                 -6.61323900   -2.99327500    0.35186400
 C                 -5.75264800   -4.54085700    3.26094700
 H                 -4.74364500   -3.58469200    4.91254300
 H                 -6.77895400   -5.20208700    1.48098500
 H                 -5.83425700   -5.50106900    3.76348200
 C                 -5.74317400    0.76778900    2.38571000
 C                 -7.01204600    0.74888700    2.98803300
 C                 -4.81084900    1.73632000    2.78415700
 C                 -7.33280600    1.67415400    3.97940500
 H                 -7.75020700    0.01878300    2.67438500
 C                 -5.14005500    2.66763200    3.77251300
 H                 -3.82497700    1.76383600    2.33043900
 C                 -6.39950500    2.63709800    4.37321000
 H                 -8.31866700    1.64911200    4.43562900
 H                 -4.40788700    3.41222500    4.07481200
 H                 -6.65419000    3.36104900    5.14304300
 C                 -6.13733400   -2.14343500   -3.74691500
 C                 -7.14218600   -1.61608600   -4.57639800
 C                 -5.87135300   -3.51901000   -3.80152200
 C                 -7.85791100   -2.44209000   -5.44135100
 H                 -7.35239600   -0.55059100   -4.55544600
 C                 -6.59332700   -4.34641000   -4.66554600
 H                 -5.09431300   -3.94773400   -3.17644100
 C                 -7.58788700   -3.81285700   -5.48620600
 H                 -8.62682500   -2.01587100   -6.08044700
 H                 -6.37195200   -5.41006800   -4.69871500
 H                 -8.14791400   -4.45821200   -6.15741300
 C                 -4.79119300    0.38980100   -3.58504100
 C                 -4.23095500    0.21019300   -4.85968000
 C                 -4.96514400    1.69141000   -3.09289000
 C                 -3.82871800    1.31224500   -5.61468100
 H                 -4.11711100   -0.79320300   -5.26092300
 C                 -4.56214400    2.79462900   -3.84880700
 H                 -5.44071500    1.83279200   -2.12628400
 C                 -3.98939500    2.60595800   -5.10803400
 H                 -3.39356900    1.16317600   -6.59939900
 H                 -4.70444500    3.79823800   -3.45694700
 H                 -3.67740700    3.46316500   -5.69877500
 Ni                -6.56379500   -0.40961300   -0.81302100
 C                 -8.33577800    2.46727300   -1.65088600
 C                 -8.52862900    2.38880900   -0.24238900
 C                 -8.31137400    1.29650100   -2.37512000
 H                 -8.63773500    3.30076700    0.34350900
 C                 -8.44732100    0.09625600   -0.26428600
 H                 -8.28101900    1.32311400   -3.46177200
 Cl                -9.19056800   -1.35343800    0.56165000
 H                 -8.29636000    3.43567800   -2.14014500
 C                 -8.35768500    0.03160500   -1.71430200
 H                 -8.66047300   -0.85614600   -2.26413600
 N                 -8.64030100    1.25919900    0.42028000
77
A2-2pyCl
 C                 -1.59330100    0.47289900    0.08244900
 C                 -3.00849800    0.62934400    0.03568500
 C                 -3.60328300   -0.33469700    0.92272200
 C                 -2.52870900   -1.08363300    1.51078100
 C                 -1.29772800   -0.58765400    0.99044100
 H                 -0.87520100    1.02259800   -0.51158000
 H                 -3.55564300    1.31093100   -0.60140200
 H                 -2.64271900   -1.92308000    2.18164800
 H                 -0.31453000   -0.98629900    1.20416800
 C                 -1.44084700   -2.34646900   -1.95196800
 C                 -2.16302500   -3.23734900   -1.10232200
 C                 -2.38031900   -1.48348900   -2.58912600
 H                 -0.36488100   -2.29930100   -2.05791200
 C                 -3.54779200   -2.92063800   -1.20417400
 H                 -1.73239500   -3.98512200   -0.44945100
 C                 -3.69508800   -1.82749500   -2.12623600
 H                 -2.14879400   -0.66958800   -3.26192800
 H                 -4.34745900   -3.38595300   -0.64480600
 Fe                -2.51835900   -1.27306500   -0.54197600
 P                 -5.41307700   -0.52250100    1.09856000
 P                 -5.28781800   -1.00323100   -2.47398200
 C                 -5.61736400   -2.17651700    1.87455600
 C                 -5.11220000   -2.48711500    3.14670300
 C                 -6.31757800   -3.15751000    1.15747500
 C                 -5.27453300   -3.76818900    3.67495200
 H                 -4.60641100   -1.72115700    3.72820900
 C                 -6.47963000   -4.43962000    1.68661200
 H                 -6.74454700   -2.90214200    0.19050000
 C                 -5.95244700   -4.74759500    2.94249000
 H                 -4.87924900   -4.00085800    4.66027300
 H                 -7.02561300   -5.19104500    1.12287300
 H                 -6.08058200   -5.74393000    3.35718400
 C                 -5.81318500    0.64386200    2.46737900
 C                 -6.92218300    0.39410300    3.29175400
 C                 -5.12959700    1.86187900    2.59848600
 C                 -7.33337300    1.34244500    4.22849100
 H                 -7.47719800   -0.53179500    3.18681000
 C                 -5.54378400    2.80898100    3.53687800
 H                 -4.27013200    2.07385300    1.96963000
 C                 -6.64748700    2.55356600    4.35324200
 H                 -8.19599100    1.13601200    4.85633200
 H                 -5.00181200    3.74666200    3.62921200
 H                 -6.97154600    3.29252500    5.08117900
 C                 -6.13707300   -2.22767500   -3.55542400
 C                 -7.54033000   -2.18971500   -3.60229700
 C                 -5.44603000   -3.18537900   -4.31432900
 C                 -8.23631300   -3.08413400   -4.41800600
 H                 -8.07434300   -1.46971300   -2.98581900
 C                 -6.14761100   -4.07857600   -5.12532000
 H                 -4.36185700   -3.23973700   -4.26297900
 C                 -7.54307500   -4.02643600   -5.18123300
 H                 -9.32221100   -3.04992300   -4.44768300
 H                 -5.60547900   -4.81786000   -5.70941700
 H                 -8.08773900   -4.72515600   -5.81096800
 C                 -4.78227500    0.35260800   -3.61747600
 C                 -4.30572500    0.12201700   -4.91690100
 C                 -4.88466000    1.67212900   -3.15165400
 C                 -3.91616600    1.19096500   -5.72461800
 H                 -4.24695400   -0.89281800   -5.29981700
 C                 -4.49333300    2.74137400   -3.95994300
 H                 -5.29782700    1.85746200   -2.16373700
 C                 -4.00437900    2.50179400   -5.24543900
 H                 -3.54785300    1.00221500   -6.72961900
 H                 -4.58323100    3.75862000   -3.58842200
 H                 -3.70321300    3.33274200   -5.87789000
 Ni                -6.51471100   -0.25115500   -0.77035900
 C                 -8.16757700    2.83100700   -1.99089600
 C                 -8.09651500    3.08034000   -0.58661800
 C                 -8.18157400    1.53123200   -2.42740000
 C                 -8.10699100    2.03613900    0.29880600
 H                 -8.03341200    4.10199800   -0.21984100
 C                 -8.16237200    0.69440300   -0.22907800
 H                 -8.19091000    1.27849100   -3.48520400
 H                 -8.05259200    2.18020400    1.37148200
 Cl                -9.23512100   -0.46972300    0.78867000
 H                 -8.21091100    3.64904200   -2.70274700
 N                 -8.19412400    0.45678000   -1.57568300
77
A-3pyCl
 C                 -1.56242100    0.35119400   -0.05978200
 C                 -2.97445800    0.53836600   -0.04254700
 C                 -3.54653100   -0.39085700    0.89549800
 C                 -2.46056100   -1.15097000    1.44783500
 C                 -1.24586500   -0.69554500    0.85658900
 H                 -0.86326500    0.87157400   -0.70092700
 H                 -3.53183000    1.21631700   -0.67358800
 H                 -2.55959800   -1.97254200    2.14269100
 H                 -0.26236500   -1.11148400    1.03260100
 C                 -1.56898500   -2.55129300   -2.00344700
 C                 -2.31404500   -3.38004000   -1.11185300
 C                 -2.47764900   -1.65667900   -2.64113400
 H                 -0.49466900   -2.56165700   -2.13391300
 C                 -3.68237800   -2.99195700   -1.18981400
 H                 -1.90637400   -4.13093400   -0.44795300
 C                 -3.79739900   -1.91736300   -2.13928600
 H                 -2.21734000   -0.87087800   -3.33606500
 H                 -4.49102000   -3.39459300   -0.59573600
 Fe                -2.55529200   -1.38635700   -0.59814800
 P                 -5.35104200   -0.56925300    1.13827900
 P                 -5.36866200   -1.03995200   -2.46469400
 C                 -5.50614700   -2.14745900    2.06968100
 C                 -4.94107300   -2.33971200    3.34020500
 C                 -6.23279100   -3.19158100    1.47997100
 C                 -5.07418600   -3.56580100    3.99242200
 H                 -4.40904900   -1.52409500    3.82227400
 C                 -6.36527100   -4.41922100    2.13221200
 H                 -6.70650300   -3.02559500    0.51544300
 C                 -5.78110100   -4.60898800    3.38615600
 H                 -4.63249800   -3.70613000    4.97550300
 H                 -6.93259500   -5.22014900    1.66606500
 H                 -5.88600500   -5.56248600    3.89693700
 C                 -5.72328300    0.71080500    2.41400800
 C                 -6.77346700    0.50724500    3.32403100
 C                 -5.08999900    1.96248700    2.38007900
 C                 -7.17672000    1.53221700    4.18050100
 H                 -7.28776600   -0.44750900    3.35150400
 C                 -5.49578700    2.98650900    3.23782100
 H                 -4.27415400    2.14033400    1.68593900
 C                 -6.54168700    2.77627700    4.13898100
 H                 -7.99192800    1.35828200    4.87789300
 H                 -4.99173000    3.94890300    3.20190200
 H                 -6.85882300    3.57455900    4.80459500
 C                 -6.16025100   -2.08917200   -3.76103400
 C                 -7.32329900   -1.59967100   -4.38261900
 C                 -5.67069300   -3.35268200   -4.12048400
 C                 -7.97417500   -2.36484100   -5.34933300
 H                 -7.71667400   -0.62268100   -4.11078700
 C                 -6.33298000   -4.11747100   -5.08499400
 H                 -4.77131400   -3.74215000   -3.65351300
 C                 -7.48403200   -3.62617400   -5.70162500
 H                 -8.87003700   -1.97521500   -5.82584800
 H                 -5.94350300   -5.09582900   -5.35505700
 H                 -7.99752000   -4.22160700   -6.45207700
 C                 -4.82857500    0.43285400   -3.43274500
 C                 -4.25370700    0.31941800   -4.70766000
 C                 -5.01934800    1.70730300   -2.88056000
 C                 -3.84609700    1.45942300   -5.40122900
 H                 -4.13574600   -0.66188400   -5.15959600
 C                 -4.61284900    2.84824000   -3.57519900
 H                 -5.50884900    1.80008700   -1.91433200
 C                 -4.02030800    2.72533800   -4.83352600
 H                 -3.39985900    1.36140800   -6.38741700
 H                 -4.77050200    3.83073200   -3.13810700
 H                 -3.70675900    3.61250600   -5.37739100
 Ni                -6.55742900   -0.46585100   -0.70116700
 C                 -8.32575000    2.19919500   -2.08659200
 C                 -8.17537500    2.59144700   -0.72265100
 H                 -8.07174500    3.64275100   -0.46944700
 C                 -8.32046900    0.25530000   -0.11118300
 Cl                -9.16023400   -0.85671200    1.06203200
 H                 -8.35664500    2.96178800   -2.86420000
 C                 -8.40438300   -0.04442200   -1.52762900
 H                 -8.78670600   -1.01143000   -1.85162500
 C                 -8.23276300    1.63561400    0.26299500
 H                 -8.20573100    1.89771800    1.31559900
 N                 -8.46755800    0.95530700   -2.48015600
77
A-3pyCl_alt
 C                 -1.60003600    0.49901500   -0.02826200
 C                 -3.01681200    0.64368500   -0.03023500
 C                 -3.57424300   -0.30464500    0.89695200
 C                 -2.47401000   -1.03191200    1.46488300
 C                 -1.26525600   -0.53882400    0.89191300
 H                 -0.90741900    1.04164300   -0.65790600
 H                 -3.58797200    1.30811100   -0.66336900
 H                 -2.55704600   -1.85822100    2.15616300
 H                 -0.27221300   -0.92507300    1.08157700
 C                 -1.49096300   -2.40191900   -1.97490300
 C                 -2.20800200   -3.25355600   -1.08245900
 C                 -2.42995700   -1.54807800   -2.62370400
 H                 -0.41641300   -2.37105900   -2.09969000
 C                 -3.59041200   -2.91996100   -1.16961500
 H                 -1.77556200   -3.98420100   -0.41166400
 C                 -3.74184800   -1.85789700   -2.12866800
 H                 -2.19698600   -0.75868500   -3.32418300
 H                 -4.38406400   -3.35084600   -0.57563100
 Fe                -2.53174300   -1.26983300   -0.58068700
 P                 -5.37788100   -0.52413700    1.10670600
 P                 -5.32985900   -1.01850600   -2.47709300
 C                 -5.52902600   -2.15917200    1.93728300
 C                 -4.97635000   -2.42448500    3.20008400
 C                 -6.24251900   -3.17103600    1.27874300
 C                 -5.10429300   -3.68957900    3.77439300
 H                 -4.46087300   -1.63463700    3.73945500
 C                 -6.37110300   -4.43727400    1.85345600
 H                 -6.70639600   -2.95134500    0.32020500
 C                 -5.79609800   -4.69951900    3.09861700
 H                 -4.67130000   -3.88587600    4.75173600
 H                 -6.92799300   -5.21225600    1.33382600
 H                 -5.89741600   -5.68337400    3.54897200
 C                 -5.78643300    0.66593400    2.45309700
 C                 -6.83093300    0.38384500    3.34837700
 C                 -5.18475800    1.93266800    2.48911800
 C                 -7.25743000    1.34755000    4.26248300
 H                 -7.32301400   -0.58277800    3.31977200
 C                 -5.61465100    2.89509700    3.40372100
 H                 -4.37929400    2.17208200    1.80116000
 C                 -6.65277100    2.60676600    4.29189200
 H                 -8.06834600    1.11508400    4.94770500
 H                 -5.13970000    3.87240900    3.41830400
 H                 -6.99050500    3.35866700    4.99988400
 C                 -6.14936200   -2.16616000   -3.67090800
 C                 -7.22928800   -1.67567000   -4.42533300
 C                 -5.79680100   -3.51707500   -3.79570000
 C                 -7.93446800   -2.51397500   -5.28626700
 H                 -7.50774500   -0.62919700   -4.34559100
 C                 -6.51022500   -4.35830300   -4.65435600
 H                 -4.96058700   -3.91572300   -3.23016700
 C                 -7.57921600   -3.86157600   -5.40051500
 H                 -8.76239100   -2.11646200   -5.86750600
 H                 -6.22305400   -5.40301000   -4.74191300
 H                 -8.13163800   -4.51715800   -6.06818500
 C                 -4.80790800    0.37660900   -3.56155500
 C                 -4.28872800    0.17554400   -4.85021900
 C                 -4.93998400    1.68469900   -3.07367700
 C                 -3.88622900    1.26370700   -5.62489500
 H                 -4.20537600   -0.83301200   -5.24617900
 C                 -4.53650800    2.77367600   -3.84938400
 H                 -5.38573800    1.84555600   -2.09641800
 C                 -4.00548400    2.56402200   -5.12342200
 H                 -3.48316000    1.09870800   -6.62068200
 H                 -4.64962200    3.78233200   -3.46134100
 H                 -3.69437300    3.41044300   -5.72999700
 Ni                -6.53367400   -0.34737400   -0.76487400
 C                 -8.12953300    2.60899000   -1.79581800
 C                 -8.31398900    0.37377000   -0.18795000
 Cl                -9.16569400   -0.82955100    0.86866200
 H                 -8.06561100    3.52258400   -2.38206100
 C                 -8.34173000    0.19133800   -1.62033900
 H                 -8.75906800   -0.71456300   -2.05428100
 C                 -8.21453400    1.71578300    0.32343200
 H                 -8.23412500    1.86196400    1.40111300
 N                 -8.07419200    2.77870400   -0.43360300
 C                 -8.28657400    1.39228800   -2.40523300
 H                 -8.37706100    1.33244300   -3.48672300
77
A-4pyCl
 C                 -1.61798000    0.50348200   -0.02860000
 C                 -3.03666300    0.62947900   -0.02990200
 C                 -3.58027000   -0.32372800    0.90104500
 C                 -2.46999300   -1.03448900    1.47049700
 C                 -1.26854000   -0.52701500    0.89452900
 H                 -0.93322900    1.05271900   -0.66110100
 H                 -3.61838100    1.28186900   -0.66683400
 H                 -2.54121500   -1.85924900    2.16495200
 H                 -0.27021700   -0.89925000    1.08439700
 C                 -1.48142800   -2.41587100   -1.95899400
 C                 -2.21067200   -3.26390900   -1.07312100
 C                 -2.40985900   -1.55549900   -2.61455100
 H                 -0.40579700   -2.39167600   -2.07551300
 C                 -3.59022600   -2.92195600   -1.17139600
 H                 -1.78819800   -3.99813500   -0.39993300
 C                 -3.72770500   -1.85759900   -2.13031100
 H                 -2.16569200   -0.76571500   -3.31064100
 H                 -4.39117400   -3.34795500   -0.58351600
 Fe                -2.52844000   -1.27785500   -0.57405900
 P                 -5.38105200   -0.55690900    1.11830000
 P                 -5.30775500   -1.00295700   -2.47400100
 C                 -5.52484400   -2.18937200    1.95222900
 C                 -4.96189600   -2.45498700    3.21039300
 C                 -6.24504600   -3.19996900    1.29912600
 C                 -5.08687800   -3.71997500    3.78554400
 H                 -4.44083500   -1.66586800    3.74545300
 C                 -6.37028100   -4.46610600    1.87468800
 H                 -6.71688100   -2.97854400    0.34477400
 C                 -5.78539900   -4.72892100    3.11514000
 H                 -4.64629500   -3.91707000    4.75931400
 H                 -6.93229700   -5.24045500    1.35971700
 H                 -5.88420100   -5.71267900    3.56623000
 C                 -5.78546600    0.63955900    2.46039700
 C                 -6.82456800    0.36237900    3.36298000
 C                 -5.18836800    1.90920700    2.48251300
 C                 -7.25148400    1.33336500    4.26948100
 H                 -7.31288200   -0.60612200    3.34580600
 C                 -5.61750600    2.87867100    3.39017900
 H                 -4.38541700    2.14441500    1.79032700
 C                 -6.65181500    2.59519300    4.28486500
 H                 -8.05874200    1.10406700    4.95998600
 H                 -5.14312700    3.85655300    3.39652600
 H                 -6.98851200    3.35174800    4.98847500
 C                 -6.14434700   -2.13869600   -3.66721300
 C                 -7.20276800   -1.62721600   -4.43751500
 C                 -5.82654200   -3.49966200   -3.77363400
 C                 -7.92181500   -2.45606000   -5.29621300
 H                 -7.45304700   -0.57258500   -4.37242100
 C                 -6.55347100   -4.33081300   -4.63072600
 H                 -5.00650300   -3.91428100   -3.19594400
 C                 -7.60166200   -3.81379300   -5.39251400
 H                 -8.73273600   -2.04271200   -5.89018300
 H                 -6.29316200   -5.38357600   -4.70477500
 H                 -8.16477600   -4.46160400   -6.05884800
 C                 -4.79079900    0.39546000   -3.55339000
 C                 -4.22015000    0.19454600   -4.82066500
 C                 -4.99685500    1.70385200   -3.09418900
 C                 -3.83732000    1.28566500   -5.60024200
 H                 -4.08430300   -0.81602700   -5.19668300
 C                 -4.61793700    2.79609700   -3.87779700
 H                 -5.48455600    1.86464000   -2.13716800
 C                 -4.03255200    2.58794000   -5.12754600
 H                 -3.39414100    1.12197600   -6.57907800
 H                 -4.79910200    3.80424300   -3.51638000
 H                 -3.74099900    3.43676200   -5.74043700
 Ni                -6.52935600   -0.35785000   -0.74956200
 C                 -8.26849900    0.38297400   -0.13703200
 Cl                -9.16111000   -0.77994700    0.94243900
 C                 -8.35651200    0.19142900   -1.56807500
 H                 -8.77582100   -0.72055100   -1.98704800
 C                 -8.14800100    1.73682300    0.33238100
 H                 -8.11747500    1.93461200    1.39769300
 C                 -8.32165400    1.37041600   -2.38100800
 H                 -8.47104200    1.25989100   -3.45611000
 C                 -8.03377800    2.75273600   -0.58212700
 H                 -7.88188500    3.77436700   -0.24058100
 N                 -8.13677000    2.59506400   -1.94279000
77
[Ni(dppf)(k1-N-2pyCl)
 Ni                -0.13576100    0.57810400   -0.07458000
 Fe                 2.60114600    3.02709700   -1.91135900
 P                  1.15379400    1.93286000    0.97812100
 P                  0.12372400    0.70014500   -2.20374000
 C                  2.64496200    2.52280400    0.08403000
 C                  0.99483100    2.17118000   -2.87346700
 C                 -1.38039100    0.64233200   -3.27961500
 C                 -2.44335600   -0.16059400   -2.83739500
 H                 -2.34675000   -0.68248700   -1.88872200
 C                 -3.61042900   -0.27259500   -3.59241800
 H                 -4.42575800   -0.89846500   -3.23852600
 C                 -3.73674200    0.43197800   -4.79297900
 H                 -4.64954800    0.35364800   -5.37794900
 C                 -2.69065700    1.24566900   -5.23391200
 H                 -2.78757700    1.80124800   -6.16344500
 C                 -1.51727900    1.35025100   -4.48282300
 H                 -0.70854300    1.98742600   -4.82998500
 C                  1.15390800   -0.67376400   -2.90147700
 C                  1.20242400   -0.98431300   -4.26855400
 H                  0.59746800   -0.41848800   -4.97164200
 C                  2.01498400   -2.02128900   -4.73107700
 H                  2.04305500   -2.25234500   -5.79298400
 C                  2.78715500   -2.76367200   -3.83326300
 H                  3.41833700   -3.57090000   -4.19564000
 C                  2.73597700   -2.47214900   -2.46809300
 H                  3.32589500   -3.05224000   -1.76290100
 C                  1.91927300   -1.43779100   -2.00762800
 H                  1.86007800   -1.21105500   -0.94509800
 C                  0.68640200    3.51477300   -2.46820500
 H                 -0.07818800    3.79522000   -1.75743600
 C                  1.60637800    4.40118900   -3.09922300
 H                  1.65669000    5.47212700   -2.95185300
 C                  2.49685800    3.61888300   -3.89449600
 H                  3.34324900    3.99174200   -4.45689300
 C                  2.11935900    2.24944400   -3.76243500
 H                  2.62553200    1.40264500   -4.20453000
 C                  3.49826500    1.65315800   -0.67785000
 H                  3.36589000    0.58655400   -0.79086700
 C                  4.49721400    2.44278600   -1.31743900
 H                  5.25524900    2.07659100   -1.99745600
 C                  4.27142000    3.80734600   -0.96519900
 H                  4.82780600    4.66037100   -1.33186500
 C                  3.13829900    3.85851500   -0.09996700
 H                  2.68370200    4.75256300    0.30325600
 C                  0.37135800    3.53340100    1.47901600
 C                  0.94488700    4.41366100    2.40853100
 H                  1.88159000    4.15157400    2.89300000
 C                  0.31553400    5.61994800    2.72130000
 H                  0.76890100    6.29462800    3.44319400
 C                 -0.89670400    5.95783000    2.11274500
 H                 -1.38598700    6.89668300    2.35892700
 C                 -1.48389800    5.07987700    1.19870900
 H                 -2.43424900    5.32952700    0.73390200
 C                 -0.85513200    3.87235400    0.88903700
 H                 -1.31587100    3.17084000    0.19842900
 C                  1.89220200    1.34309800    2.57058000
 C                  1.08472500    0.52296100    3.37524000
 H                  0.08696600    0.26651300    3.02747200
 C                  1.55744800    0.03658500    4.59404600
 H                  0.91959600   -0.59301800    5.20949800
 C                  2.85300800    0.34834300    5.01639800
 H                  3.22652800   -0.03722500    5.96157300
 C                  3.66951100    1.15040300    4.21577300
 H                  4.67976000    1.39109000    4.53769000
 C                  3.19268000    1.64692100    3.00000400
 H                  3.83384800    2.26930800    2.38189900
 C                 -0.66822600   -1.92551900    1.18050500
 C                 -2.52564400   -0.57368100    1.11431200
 C                 -1.36881900   -2.92476600    1.83190600
 H                  0.38098000   -2.03627700    0.93226500
 C                 -3.30876900   -1.51996500    1.76643600
 C                 -2.72231100   -2.72919100    2.13707000
 H                 -0.85826100   -3.84485000    2.09821100
 H                 -4.35016400   -1.30128000    1.97331200
 H                 -3.30228300   -3.49106000    2.64756000
 N                 -1.22194300   -0.73348500    0.80442700
 Cl                -3.24519500    0.95520300    0.64515400
77
[Ni(dppf)(k1-N-3pyCl)]
 Ni                -0.05902300    0.52422300   -0.04724700
 Fe                 2.58446500    3.05696100   -1.91914200
 P                  1.23752400    1.89090500    0.98663100
 P                  0.18937700    0.64584200   -2.17973500
 C                  2.69022000    2.53839900    0.06997700
 C                  0.98929000    2.15310100   -2.85527800
 C                 -1.33738900    0.53814900   -3.21950100
 C                 -2.33377100   -0.35127200   -2.78430500
 H                 -2.16769700   -0.92293700   -1.87468000
 C                 -3.52186900   -0.49345100   -3.50049500
 H                 -4.28368200   -1.18638600   -3.15245200
 C                 -3.73704000    0.26560100   -4.65456400
 H                 -4.66641800    0.16381200   -5.20886800
 C                 -2.75771100    1.16196000   -5.08839100
 H                 -2.92305300    1.75746600   -5.98289100
 C                 -1.56304900    1.29809800   -4.37659000
 H                 -0.80685900    1.99919800   -4.71862700
 C                  1.24831000   -0.68916500   -2.90097700
 C                  1.30070400   -0.97219100   -4.27386600
 H                  0.67982000   -0.40733000   -4.96408700
 C                  2.13771100   -1.97976700   -4.75673100
 H                  2.17030700   -2.19043900   -5.82270300
 C                  2.92850200   -2.71976800   -3.87295300
 H                  3.57873800   -3.50434000   -4.25103900
 C                  2.87135400   -2.45691600   -2.50221600
 H                  3.47463400   -3.03749300   -1.80895600
 C                  2.03101800   -1.45116500   -2.02070200
 H                  1.96459600   -1.24868000   -0.95349800
 C                  0.64171700    3.48045500   -2.42771700
 H                 -0.11604900    3.72554800   -1.69679800
 C                  1.51415100    4.40669900   -3.06903400
 H                  1.52857100    5.47715100   -2.91086800
 C                  2.41395700    3.66586900   -3.89285300
 H                  3.23312600    4.07528500   -4.46988400
 C                  2.08976900    2.28221000   -3.76807800
 H                  2.61666700    1.45954600   -4.23092800
 C                  3.55121600    1.70112100   -0.71930900
 H                  3.44707500    0.63191400   -0.83986000
 C                  4.51080800    2.52612700   -1.37426100
 H                  5.26348700    2.18887200   -2.07485800
 C                  4.25206700    3.88031000   -1.00487800
 H                  4.77354700    4.75279800   -1.37696500
 C                  3.13837200    3.88996600   -0.11327700
 H                  2.66663200    4.76653900    0.30831600
 C                  0.40874200    3.45707900    1.52115500
 C                  0.97221400    4.35018100    2.44449700
 H                  1.93240700    4.12108100    2.89878500
 C                  0.30326000    5.52567600    2.79052300
 H                  0.74964500    6.21020200    3.50740500
 C                 -0.93930300    5.82027000    2.22213900
 H                 -1.45910500    6.73516900    2.49422300
 C                 -1.51689400    4.92970300    1.31413000
 H                 -2.48902100    5.14652400    0.87891500
 C                 -0.84779900    3.75310700    0.97161700
 H                 -1.29618400    3.04405400    0.27844400
 C                  2.02279600    1.30956600    2.55867400
 C                  1.24946300    0.46792800    3.37479300
 H                  0.24982800    0.19271300    3.04643000
 C                  1.75709400   -0.01345600    4.58141300
 H                  1.14573300   -0.65922800    5.20689300
 C                  3.05374500    0.32515000    4.97930300
 H                  3.45442200   -0.05620500    5.91497200
 C                  3.83619300    1.14880900    4.16677900
 H                  4.84705700    1.41027400    4.46987700
 C                  3.32435400    1.64061900    2.96332400
 H                  3.93895000    2.28009800    2.33576400
 C                 -0.91177700   -1.82907900    1.34393700
 C                 -2.62960000   -0.35919400    0.82551500
 C                 -1.79844600   -2.72455200    1.92251400
 H                  0.15404600   -2.02565000    1.31327600
 C                 -3.55982000   -1.21581500    1.39862500
 C                 -3.16484000   -2.42962800    1.96324300
 H                 -1.42149400   -3.65060600    2.34620000
 H                 -3.88877500   -3.10178600    2.40878500
 N                 -1.30212700   -0.64869300    0.78756100
 Cl                -5.25383300   -0.75480300    1.38984900
 H                 -2.93363100    0.57421200    0.36737300
77
[Ni(dppf)(k1-N-4pyCl)]
 Ni                -0.07210200    0.52321900   -0.06501000
 Fe                 2.57953200    3.06142100   -1.92175800
 P                  1.22483400    1.88228800    0.97702400
 P                  0.18272300    0.65199100   -2.19421400
 C                  2.67887300    2.53593800    0.06638700
 C                  0.98733100    2.15945100   -2.86538700
 C                 -1.33388500    0.54311200   -3.24991800
 C                 -2.33969000   -0.33649300   -2.81688300
 H                 -2.18829300   -0.89409100   -1.89560400
 C                 -3.51622200   -0.48690500   -3.55053800
 H                 -4.28409200   -1.17571100   -3.20716000
 C                 -3.71158100    0.25601100   -4.71859300
 H                 -4.63168700    0.14715100   -5.28690600
 C                 -2.72391900    1.14489000   -5.14890300
 H                 -2.87395700    1.72839800   -6.05394700
 C                 -1.53999000    1.28757700   -4.42065700
 H                 -0.77626700    1.98137000   -4.76099900
 C                  1.24852100   -0.68237600   -2.90860300
 C                  1.31065300   -0.96694200   -4.28076900
 H                  0.69392000   -0.40391900   -4.97611900
 C                  2.15218400   -1.97393100   -4.75713000
 H                  2.19195800   -2.18554100   -5.82267800
 C                  2.93815900   -2.71204100   -3.86761300
 H                  3.59185900   -3.49616600   -4.24059600
 C                  2.87159700   -2.44773400   -2.49756900
 H                  3.47111800   -3.02666600   -1.79968500
 C                  2.02672200   -1.44268500   -2.02271200
 H                  1.95360700   -1.23904100   -0.95614800
 C                  0.63924900    3.48683800   -2.43843100
 H                 -0.12119100    3.73209400   -1.71040100
 C                  1.51530400    4.41288600   -3.07517300
 H                  1.53014300    5.48320200   -2.91605500
 C                  2.41796300    3.67185600   -3.89566100
 H                  3.24010300    4.08093300   -4.46871000
 C                  2.09191500    2.28838900   -3.77327800
 H                  2.62034800    1.46561700   -4.23418700
 C                  3.54492400    1.70375900   -0.72273800
 H                  3.44428200    0.63472000   -0.84748300
 C                  4.50491000    2.53359900   -1.37103900
 H                  5.26114200    2.20078100   -2.06993700
 C                  4.24124900    3.88576600   -0.99782800
 H                  4.76193400    4.76092800   -1.36473000
 C                  3.12421400    3.88924800   -0.11037200
 H                  2.64886600    4.76303100    0.31298500
 C                  0.39629500    3.44715000    1.51766400
 C                  0.95425100    4.33109800    2.45306500
 H                  1.90962500    4.09522800    2.91395800
 C                  0.28636100    5.50636600    2.80216000
 H                  0.72869200    6.18366200    3.52836000
 C                 -0.94955300    5.81034200    2.22439600
 H                 -1.46821800    6.72533000    2.49838800
 C                 -1.52167800    4.92906900    1.30387000
 H                 -2.48828800    5.15388200    0.86029600
 C                 -0.85391200    3.75249000    0.95871400
 H                 -1.29767800    3.05052700    0.25534300
 C                  2.00861200    1.29541100    2.54799700
 C                  1.23283300    0.45375900    3.36190000
 H                  0.23222000    0.18277600    3.03328000
 C                  1.73902800   -0.03320900    4.56686000
 H                  1.12568600   -0.67911900    5.19023800
 C                  3.03693900    0.29978600    4.96543100
 H                  3.43663300   -0.08601500    5.89968500
 C                  3.82183800    1.12345700    4.15528900
 H                  4.83365000    1.38061300    4.45893000
 C                  3.31136000    1.62081200    2.95350300
 H                  3.92790200    2.26036700    2.32794800
 C                 -0.91093100   -1.83645900    1.33064900
 C                 -2.62802800   -0.35162000    0.89247500
 C                 -1.77477200   -2.72433800    1.95518100
 H                  0.14865700   -2.05455100    1.25328000
 C                 -3.56024300   -1.17526300    1.50662800
 C                 -3.12677700   -2.38747500    2.04751400
 H                 -1.40015800   -3.65553600    2.36534100
 N                 -1.30502400   -0.65155600    0.79091600
 H                 -2.92813300    0.59017800    0.44618100
 H                 -4.60236100   -0.88007600    1.55699400
 Cl                -4.26112900   -3.46847900    2.82969000
78
[Ni(dppf)(k1-Cl-ClPh)]
 Ni                -0.42486200    0.28432000   -0.52541400
 Fe                 2.19707400    3.06874500   -1.79007900
 P                  0.74180800    1.41793200    0.85686600
 P                  0.07690400    0.48433500   -2.58473800
 C                  2.16412700    2.33339100    0.13656400
 C                  0.82367500    2.11251100   -2.99199900
 C                 -1.17682500    0.32703100   -3.94285000
 C                 -2.18099900   -0.63899700   -3.77846900
 H                 -2.19909900   -1.23189700   -2.86667700
 C                 -3.15153100   -0.83415500   -4.76096400
 H                 -3.92061200   -1.58938100   -4.61988000
 C                 -3.14257500   -0.04944500   -5.91748400
 H                 -3.90392100   -0.19244500   -6.67995700
 C                 -2.15744600    0.92600100   -6.08501500
 H                 -2.14968700    1.54421100   -6.97939400
 C                 -1.17865800    1.11238900   -5.10561300
 H                 -0.41666600    1.87411900   -5.24436900
 C                  1.39828500   -0.68401100   -3.15609300
 C                  1.73472700   -0.86970800   -4.50520800
 H                  1.18539500   -0.33755500   -5.27688500
 C                  2.76456100   -1.74130200   -4.86500800
 H                  3.01632600   -1.87542100   -5.91406700
 C                  3.46630700   -2.44389300   -3.88161700
 H                  4.26651700   -3.12312900   -4.16401800
 C                  3.12693400   -2.28040600   -2.53643800
 H                  3.65910600   -2.83403700   -1.76709200
 C                  2.09598400   -1.40966900   -2.17809600
 H                  1.81629400   -1.28399000   -1.13400600
 C                  0.29399600    3.35714400   -2.50917500
 H                 -0.57165000    3.45984300   -1.87039900
 C                  1.13817200    4.41485800   -2.95518900
 H                  1.02490600    5.46320300   -2.71168000
 C                  2.20137600    3.83798200   -3.71287300
 H                  3.03902300    4.37174100   -4.14325000
 C                  2.00783000    2.42460600   -3.74084000
 H                  2.66917400    1.69903400   -4.19355700
 C                  3.20893400    1.71237500   -0.62873500
 H                  3.27253400    0.66027800   -0.86822700
 C                  4.10641700    2.72646400   -1.07322100
 H                  4.96794300    2.57464500   -1.71042100
 C                  3.62290100    3.98275500   -0.59829400
 H                  4.05317000    4.95290000   -0.81130300
 C                  2.43311600    3.74205500    0.15166300
 H                  1.80425800    4.49133600    0.61240000
 C                 -0.18043600    2.81801900    1.65635200
 C                  0.16999700    3.40039400    2.88232600
 H                  1.03257900    3.03315000    3.42998400
 C                 -0.59158800    4.44405500    3.41481800
 H                 -0.31123900    4.88207000    4.36957300
 C                 -1.70908800    4.92377100    2.72735800
 H                 -2.29986000    5.73494100    3.14476800
 C                 -2.06952900    4.34908300    1.50539200
 H                 -2.94351200    4.70855100    0.96831100
 C                 -1.31317000    3.30071300    0.97989000
 H                 -1.60814400    2.82119900    0.04872600
 C                  1.57593700    0.59055000    2.28935900
 C                  0.99319900   -0.58495200    2.78472600
 H                  0.10266100   -0.97546700    2.30445700
 C                  1.54878800   -1.25047200    3.87820700
 H                  1.07596200   -2.15419900    4.25385400
 C                  2.70870400   -0.75755500    4.48003500
 H                  3.14757400   -1.27719400    5.32798400
 C                  3.31076500    0.40112600    3.98147900
 H                  4.22016100    0.78239900    4.43934000
 C                  2.74916100    1.07133500    2.89295300
 H                  3.22636100    1.96781200    2.50657600
 Cl                -2.17197500   -1.01559800    0.09079100
 C                 -2.44009900   -1.02732600    1.86044100
 C                 -2.50202400   -2.24495800    2.53138800
 C                 -2.61455000   -2.23112600    3.92526100
 H                 -2.44810700   -3.17830800    1.98014200
 C                 -2.61404400    0.18900400    3.91772300
 C                 -2.66775300   -1.01945900    4.61824900
 H                 -2.65358600   -3.17258800    4.46647300
 H                 -2.64467500    1.13593300    4.44906000
 H                 -2.74581100   -1.01709100    5.70161400
 C                 -2.49703900    0.19266500    2.52769000
 H                 -2.41072300    1.11930200    1.97335200
77
[Ni(dppf)(k1-Cl-Cl2py)]
 Ni                -0.24165300    0.13238300   -0.53679100
 Fe                 2.22309900    3.03029200   -1.72063200
 P                  0.83507100    1.32105000    0.87929700
 P                  0.18809800    0.42286700   -2.59730900
 C                  2.27337600    2.22109900    0.17230600
 C                  0.83167400    2.11206900   -2.92494600
 C                 -1.12392100    0.28884100   -3.90185800
 C                 -2.07988300   -0.72632600   -3.74773700
 H                 -2.03084600   -1.36858600   -2.87125700
 C                 -3.08835300   -0.90678200   -4.69428400
 H                 -3.81967500   -1.70010800   -4.56177700
 C                 -3.16608300   -0.05880800   -5.80247500
 H                 -3.95710700   -0.19072700   -6.53621000
 C                 -2.22988500    0.96569400   -5.95783000
 H                 -2.29030700    1.63340400   -6.81380300
 C                 -1.21356000    1.13830400   -5.01497800
 H                 -0.49135900    1.93977000   -5.14271000
 C                  1.52655400   -0.64525300   -3.30534600
 C                  1.84271000   -0.68700800   -4.67141400
 H                  1.26720300   -0.09383300   -5.37675300
 C                  2.88322300   -1.49523800   -5.13318900
 H                  3.11964000   -1.51780300   -6.19408300
 C                  3.61489700   -2.27906500   -4.23652000
 H                  4.42321100   -2.90923200   -4.59841600
 C                  3.29459100   -2.26099300   -2.87703300
 H                  3.84957500   -2.87978100   -2.17648300
 C                  2.25313000   -1.45250600   -2.41711300
 H                  1.98523700   -1.43915300   -1.36227000
 C                  0.26968000    3.27906100   -2.30325400
 H                 -0.55467900    3.27337700   -1.60326600
 C                  1.03243200    4.41582200   -2.69768700
 H                  0.88246300    5.43077900   -2.35351500
 C                  2.07641600    3.96664500   -3.56168400
 H                  2.85882500    4.58134400   -3.98804600
 C                  1.95220800    2.55216600   -3.70721200
 H                  2.62217900    1.90667300   -4.25796100
 C                  3.25180700    1.60008200   -0.67929500
 H                  3.25705300    0.56035500   -0.97408800
 C                  4.15963700    2.60113600   -1.13297000
 H                  4.97821800    2.44718400   -1.82387300
 C                  3.74799000    3.85052800   -0.58020600
 H                  4.19855100    4.81440000   -0.77934400
 C                  2.59341800    3.61920900    0.22495400
 H                  2.01563200    4.37350500    0.74005900
 C                 -0.13298400    2.70162500    1.64348200
 C                  0.35061600    3.47361400    2.71170900
 H                  1.33480800    3.26519700    3.12266400
 C                 -0.42839600    4.49485600    3.25703600
 H                 -0.04411400    5.08552700    4.08489200
 C                 -1.70269500    4.75491800    2.74235000
 H                 -2.30952200    5.54965700    3.16896900
 C                 -2.19614900    3.98638500    1.68586800
 H                 -3.19074600    4.17427200    1.28981800
 C                 -1.41586600    2.96264000    1.14303800
 H                 -1.80774900    2.33452400    0.34793500
 C                  1.58047200    0.53451200    2.38589400
 C                  0.72275700    0.16885100    3.43731300
 H                 -0.32710400    0.43878100    3.39163800
 C                  1.20552100   -0.52087300    4.54703700
 H                  0.52319700   -0.78686200    5.35087300
 C                  2.55764300   -0.86830800    4.62577700
 H                  2.93580200   -1.40853700    5.48978200
 C                  3.41868700   -0.51159200    3.58694200
 H                  4.47350500   -0.76976000    3.64103600
 C                  2.93592100    0.18571400    2.47579400
 H                  3.62208400    0.46602400    1.68265100
 Cl                -1.95368400   -1.20765100    0.10263500
 C                 -2.33629000   -0.92979100    1.82943800
 C                 -2.03958600   -1.93117300    2.75555700
 C                 -2.30797100   -1.64680900    4.09266100
 H                 -1.60855200   -2.87351800    2.43868800
 C                 -3.08916800    0.51560800    3.40867900
 C                 -2.83953100   -0.39910500    4.43241500
 H                 -2.09215500   -2.38563800    4.85925100
 H                 -3.48606200    1.50574400    3.61938500
 H                 -3.04912300   -0.13778900    5.46457600
 N                 -2.84582300    0.25083600    2.11675600
77
[Ni(dppf)(k1-Cl-Cl3py)]
 Ni                -0.00750700    0.06149000   -0.32829800
 Fe                 2.87677800    2.54894700   -1.50224200
 P                  0.75428900    1.55287500    0.99732400
 P                  0.24370400    0.54847100   -2.39697700
 C                  2.43346600    2.03078500    0.43816800
 C                  1.40528100    1.91734500   -2.80905500
 C                 -1.29427000    1.11187600   -3.25695200
 C                 -2.51220400    0.60739300   -2.77340100
 H                 -2.49821600   -0.07596000   -1.92686100
 C                 -3.72220800    0.98813300   -3.35527600
 H                 -4.65688900    0.58949700   -2.96946600
 C                 -3.73043100    1.88862100   -4.42333600
 H                 -4.67188500    2.19231600   -4.87360000
 C                 -2.52503100    2.40530400   -4.90525800
 H                 -2.52720200    3.11164600   -5.73162400
 C                 -1.31422400    2.02135400   -4.32562900
 H                 -0.38347600    2.44116400   -4.69596800
 C                  0.91112900   -0.77819500   -3.50431600
 C                  0.86945200   -0.71999800   -4.90541600
 H                  0.39761000    0.12513900   -5.39837400
 C                  1.42358300   -1.74625100   -5.67108400
 H                  1.38028000   -1.69483700   -6.75608700
 C                  2.03322400   -2.83864300   -5.04609300
 H                  2.46499200   -3.63631200   -5.64498400
 C                  2.07885700   -2.90588600   -3.65228700
 H                  2.54511700   -3.75591900   -3.16086500
 C                  1.51415800   -1.88304300   -2.88681100
 H                  1.52633600   -1.93449400   -1.80035800
 C                  1.21723500    3.29715100   -2.45377100
 H                  0.35956100    3.70222500   -1.93607900
 C                  2.37330900    4.02755900   -2.85659800
 H                  2.54502500    5.08272100   -2.68804300
 C                  3.29086600    3.11024100   -3.45101200
 H                  4.28314700    3.34515700   -3.81378600
 C                  2.69511600    1.81409200   -3.42712700
 H                  3.14803000    0.89578700   -3.77426000
 C                  3.33650600    1.07743900   -0.14797800
 H                  3.10016500    0.03533600   -0.32103700
 C                  4.52766400    1.75837600   -0.53229300
 H                  5.37411900    1.31970200   -1.04416000
 C                  4.37346800    3.13670200   -0.19292300
 H                  5.08216600    3.92667800   -0.40610100
 C                  3.08996100    3.30654400    0.40481900
 H                  2.65571300    4.24473800    0.71996300
 C                 -0.18594800    3.14617000    0.96553000
 C                  0.13350400    4.23600600    1.79061700
 H                  0.93494900    4.14374200    2.51847000
 C                 -0.58131900    5.43093400    1.69443000
 H                 -0.32104700    6.26932500    2.33554100
 C                 -1.63293800    5.54808100    0.78059200
 H                 -2.18917500    6.47901100    0.70788500
 C                 -1.97458500    4.46185000   -0.02807100
 H                 -2.79879400    4.53929500   -0.73223300
 C                 -1.25730400    3.26731900    0.06794500
 H                 -1.51779300    2.42010500   -0.56121500
 C                  1.02482900    1.34362800    2.82295700
 C                 -0.07013800    1.45183400    3.69862800
 H                 -1.03313800    1.78217000    3.31711500
 C                  0.06256500    1.14024300    5.05091500
 H                 -0.79496000    1.23606900    5.71213600
 C                  1.29152600    0.70162800    5.55488700
 H                  1.39552300    0.45751400    6.60882500
 C                  2.38493500    0.58548300    4.69375200
 H                  3.34622100    0.25132400    5.07608300
 C                  2.25439500    0.90615400    3.33997000
 H                  3.11479700    0.81514100    2.68306500
 Cl                -0.95424500   -1.96183700   -0.01449300
 C                 -1.09321900   -2.54883900    1.67534700
 C                 -0.35380000   -1.92550200    2.66905500
 C                 -0.49482100   -2.40725000    3.96959900
 H                  0.28935200   -1.08828400    2.42247800
 C                 -1.36285900   -3.47885200    4.19379300
 H                  0.05372100   -1.94724000    4.78562800
 H                 -1.49841100   -3.87719700    5.19758600
 C                 -1.93660500   -3.61592900    1.97847600
 H                 -2.51571400   -4.10703900    1.19916100
 N                 -2.07258200   -4.07714300    3.22721000
77
[Ni(dppf)(k1-Cl-Cl4py)]
 Ni                -0.26568500    0.20424000   -0.49698400
 Fe                 2.28039000    3.00864300   -1.75021400
 P                  0.85476100    1.38337200    0.89903800
 P                  0.14810800    0.45930800   -2.56616000
 C                  2.30304800    2.23834700    0.16025200
 C                  0.85859400    2.11201800   -2.93577000
 C                 -1.18091300    0.34957600   -3.85499000
 C                 -2.16330600   -0.63705700   -3.68143700
 H                 -2.12089000   -1.27570000   -2.80172300
 C                 -3.18710200   -0.79701800   -4.61496400
 H                 -3.93829700   -1.56891700   -4.46809300
 C                 -3.25335000    0.04352400   -5.72973100
 H                 -4.05598900   -0.07224100   -6.45342400
 C                 -2.28967300    1.03873400   -5.90519100
 H                 -2.34008400    1.69964200   -6.76700200
 C                 -1.25778800    1.19030100   -4.97550100
 H                 -0.51300600    1.96786200   -5.11986200
 C                  1.43603400   -0.67701400   -3.26003400
 C                  1.72598400   -0.77025700   -4.62936600
 H                  1.15926600   -0.17798000   -5.34254400
 C                  2.72985300   -1.62764600   -5.08348300
 H                  2.94636100   -1.69025300   -6.14695700
 C                  3.45035600   -2.40887700   -4.17560100
 H                  4.22997000   -3.07732700   -4.53156600
 C                  3.15593000   -2.33838500   -2.81198100
 H                  3.70236200   -2.95426700   -2.10228800
 C                  2.15114100   -1.48089500   -2.35943600
 H                  1.90390200   -1.42656800   -1.30094600
 C                  0.34380200    3.32264900   -2.35802100
 H                 -0.48657400    3.38016000   -1.66842900
 C                  1.15823300    4.41126000   -2.78347200
 H                  1.04996100    5.44277900   -2.47479000
 C                  2.18746900    3.88845700   -3.62298200
 H                  2.99913100    4.45374100   -4.06269500
 C                  2.00248800    2.47697700   -3.72280200
 H                  2.64690200    1.78503000   -4.24692300
 C                  3.26999400    1.57677900   -0.67358500
 H                  3.25253000    0.53099700   -0.94600400
 C                  4.20309500    2.54701800   -1.14245100
 H                  5.02099600    2.36033800   -1.82603100
 C                  3.81815100    3.81672700   -0.61745200
 H                  4.29202300    4.76544500   -0.83429300
 C                  2.65501000    3.62907700    0.18635700
 H                  2.09326700    4.40658500    0.68466200
 C                 -0.11308600    2.80907300    1.58104400
 C                  0.33371800    3.59657300    2.65301100
 H                  1.28483800    3.36943400    3.12636600
 C                 -0.44167800    4.65711500    3.12520800
 H                 -0.08540100    5.25723900    3.95854500
 C                 -1.67448000    4.94495600    2.53231200
 H                 -2.27728700    5.77001600    2.90265800
 C                 -2.13174600    4.16490100    1.46760200
 H                 -3.09193700    4.37962200    1.00528500
 C                 -1.35599500    3.10192100    0.99994700
 H                 -1.71200400    2.47668100    0.18331600
 C                  1.58789100    0.66722100    2.44581400
 C                  0.73611900    0.38600200    3.52730500
 H                 -0.30903700    0.67140200    3.47792600
 C                  1.21784400   -0.24071700    4.67486700
 H                  0.53632100   -0.43821100    5.49811200
 C                  2.56332000   -0.61043400    4.75926100
 H                  2.94155600   -1.10167000    5.65196700
 C                  3.41862000   -0.34036900    3.68959100
 H                  4.46841800   -0.61727800    3.74806700
 C                  2.93720100    0.29550700    2.54186000
 H                  3.61999600    0.51051600    1.72574200
 Cl                -2.05624600   -1.00180300    0.16918000
 C                 -2.27300300   -0.90837900    1.93101500
 C                 -1.81160400   -1.93880500    2.74199600
 C                 -1.95463100   -1.77753300    4.12221500
 H                 -1.34237300   -2.82134900    2.32159000
 H                 -1.59637400   -2.55493100    4.79433500
 C                 -2.85269700    0.22474400    2.49483400
 H                 -3.19064200    1.05186900    1.88210000
 N                 -2.50245900   -0.70185700    4.70106700
 C                 -2.94072200    0.26970300    3.88777700
 H                 -3.37782900    1.14131800    4.37127700
78
TS-A-B-PhCl 
 C                  0.19147700    2.16990400    0.24117900
 C                 -1.22746200    2.21509300    0.13676800
 C                 -1.77945700    1.17775500    0.96604100
 C                 -0.67390900    0.49804500    1.58176100
 C                  0.53321200    1.10880800    1.13339800
 H                  0.88878500    2.79264300   -0.30349800
 H                 -1.81254500    2.87080800   -0.49489500
 H                 -0.74554000   -0.36903600    2.22230600
 H                  1.53578100    0.78377400    1.37980300
 C                  0.67537400   -0.50237300   -1.89048600
 C                  0.09161100   -1.50631400   -1.06082200
 C                 -0.38056700    0.21541800   -2.52433100
 H                  1.73212900   -0.29075800   -1.98786000
 C                 -1.32517400   -1.40467800   -1.17011200
 H                  0.62685400   -2.19059100   -0.41563000
 C                 -1.62876500   -0.33597200   -2.08188900
 H                 -0.27291300    1.05895400   -3.19190200
 H                 -2.05003900   -2.00126100   -0.63465200
 Fe                -0.55594000    0.36899000   -0.46940200
 P                 -3.57596800    0.87031500    1.03824500
 P                 -3.30697500    0.27253500   -2.48764000
 C                 -3.72659300   -0.90466100    1.50709200
 C                 -3.22091600   -1.40514400    2.71732500
 C                 -4.37178500   -1.77993600    0.62266800
 C                 -3.31218200   -2.76608500    3.01018900
 H                 -2.77169700   -0.72640100    3.43725600
 C                 -4.46366900   -3.14221200    0.91619400
 H                 -4.81580100   -1.38795600   -0.28566600
 C                 -3.92455200   -3.63859400    2.10467000
 H                 -2.91429900   -3.14512400    3.94796500
 H                 -4.96387600   -3.80772700    0.21789300
 H                 -3.99594000   -4.69825900    2.33542000
 C                 -4.10015500    1.71452500    2.58165900
 C                 -5.38164600    1.43011200    3.08570400
 C                 -3.32004600    2.69824200    3.20423200
 C                 -5.86445700    2.11558900    4.19938300
 H                 -6.00775200    0.69728400    2.58459100
 C                 -3.80980200    3.38368700    4.31890300
 H                 -2.33081100    2.93039500    2.82070100
 C                 -5.08047600    3.09421400    4.81900900
 H                 -6.85785100    1.89118500    4.57844700
 H                 -3.19562600    4.14323000    4.79582700
 H                 -5.46068600    3.62958800    5.68498700
 C                 -4.13110000   -1.22916100   -3.15354800
 C                 -5.52178700   -1.32707600   -2.98565200
 C                 -3.43669800   -2.27764200   -3.77762300
 C                 -6.20805300   -2.44993800   -3.45220900
 H                 -6.05917700   -0.54235800   -2.45698500
 C                 -4.12667100   -3.39778500   -4.24270000
 H                 -2.35682700   -2.22475500   -3.88514400
 C                 -5.51280500   -3.48397400   -4.08302000
 H                 -7.28283000   -2.51850700   -3.30899200
 H                 -3.58195200   -4.20609900   -4.72357500
 H                 -6.04675100   -4.36053100   -4.44047200
 C                 -2.94411500    1.33934000   -3.94744500
 C                 -2.72388300    0.83503700   -5.23707800
 C                 -2.84903200    2.72187500   -3.72644200
 C                 -2.40961500    1.70094800   -6.28584000
 H                 -2.80693700   -0.23097300   -5.42590300
 C                 -2.52368500    3.58497000   -4.77384500
 H                 -3.05808100    3.11803800   -2.73689800
 C                 -2.30391600    3.07536000   -6.05568400
 H                 -2.24863100    1.30193900   -7.28386800
 H                 -2.45587300    4.65384100   -4.58973700
 H                 -2.05940000    3.74659100   -6.87466100
 Ni                -4.49682800    1.36247400   -0.91985700
 C                 -5.73227300    5.28591000   -1.42978600
 C                 -5.78019600    4.98571600   -0.05058600
 C                 -5.78950900    4.26338900   -2.36449500
 C                 -5.83919600    3.67523800    0.39955600
 H                 -5.75017900    5.79415100    0.67649600
 C                 -5.87030400    2.91835800   -1.93937800
 C                 -5.77908300    2.63963700   -0.55287000
 H                 -6.11424000    2.13920900   -2.65537500
 H                 -5.83915400    4.48722500   -3.42733200
 H                 -5.85974900    3.44488700    1.45752800
 Cl                -7.03014200    0.75318100   -0.17284600
 H                 -5.69805700    6.32236900   -1.75441200
77
TS-A1-B-2pyCl
 C                  0.19542300    2.18513700    0.16497900
 C                 -1.22364800    2.24019800    0.06617900
 C                 -1.78050500    1.21731600    0.90824200
 C                 -0.67789900    0.53560000    1.52700100
 C                  0.53269700    1.13144500    1.06743900
 H                  0.89525900    2.79617900   -0.38968400
 H                 -1.80339800    2.89787800   -0.56767200
 H                 -0.75669000   -0.32297200    2.17836900
 H                  1.53361800    0.80105600    1.31335100
 C                  0.65258800   -0.50713100   -1.94207200
 C                  0.07989200   -1.50018900   -1.09178400
 C                 -0.41128500    0.19893700   -2.57561300
 H                  1.70777600   -0.29426400   -2.05280400
 C                 -1.33807500   -1.40347700   -1.18752100
 H                  0.62350600   -2.17299900   -0.44157100
 C                 -1.65329700   -0.34859400   -2.11135500
 H                 -0.31238400    1.03302400   -3.25622900
 H                 -2.05591300   -1.99255000   -0.63430100
 Fe                -0.56747500    0.38177700   -0.52186400
 P                 -3.57859100    0.92818200    1.02314700
 P                 -3.33939200    0.23545400   -2.51306600
 C                 -3.71315700   -0.83209600    1.55639800
 C                 -3.22610400   -1.27010900    2.79772600
 C                 -4.32378100   -1.75655200    0.69722300
 C                 -3.30069500   -2.61843200    3.14840300
 H                 -2.80467800   -0.55166300    3.49581400
 C                 -4.39986000   -3.10578000    1.04960000
 H                 -4.75579300   -1.41424500   -0.23742400
 C                 -3.87904900   -3.54021800    2.27019500
 H                 -2.91769700   -2.94855900    4.11056500
 H                 -4.87530700   -3.81049500    0.37274500
 H                 -3.93952100   -4.58963800    2.54642400
 C                 -4.06427800    1.82572900    2.54708500
 C                 -5.42288900    1.80195500    2.90335100
 C                 -3.15130400    2.52410300    3.34861800
 C                 -5.85158600    2.45118000    4.05924100
 H                 -6.13918300    1.29147200    2.26631800
 C                 -3.58916300    3.18205500    4.50106800
 H                 -2.09978300    2.55382500    3.07877300
 C                 -4.93754800    3.14278000    4.85970500
 H                 -6.90434500    2.42814400    4.32745700
 H                 -2.87446400    3.72062000    5.11830300
 H                 -5.27674300    3.65290100    5.75774200
 C                 -4.13002700   -1.27364700   -3.20049800
 C                 -5.51752200   -1.40873400   -3.03634000
 C                 -3.40879000   -2.29097400   -3.84625900
 C                 -6.17526100   -2.53808600   -3.52825300
 H                 -6.07468100   -0.64802300   -2.49416600
 C                 -4.07053100   -3.41707800   -4.33656200
 H                 -2.33070700   -2.20772300   -3.95280600
 C                 -5.45448400   -3.54049200   -4.18053000
 H                 -7.24817500   -2.63608900   -3.38816400
 H                 -3.50586500   -4.20105100   -4.83439700
 H                 -5.96643100   -4.42182700   -4.55787900
 C                 -2.99480400    1.32621700   -3.96001300
 C                 -2.83207400    0.85053000   -5.26850000
 C                 -2.85597300    2.70023400   -3.70911700
 C                 -2.53055400    1.73538500   -6.30574300
 H                 -2.94891800   -0.20772300   -5.48094100
 C                 -2.54244500    3.58162500   -4.74432700
 H                 -3.01931700    3.07486400   -2.70278300
 C                 -2.37989300    3.09981800   -6.04569900
 H                 -2.41413400    1.35798200   -7.31823000
 H                 -2.43719300    4.64312300   -4.53612500
 H                 -2.14441200    3.78535500   -6.85536900
 Ni                -4.54397800    1.30335300   -0.93152700
 C                 -5.73285600    5.14846400   -1.28765800
 C                 -5.91718700    4.71964200    0.04035100
 C                 -5.78220000    4.19502200   -2.30060600
 H                 -6.01154000    5.43993500    0.85099000
 C                 -5.86884100    2.53080000   -0.57164900
 H                 -5.78291100    4.49788700   -3.34500000
 Cl                -7.08873800    0.61752700   -0.31214700
 H                 -5.65580200    6.20762100   -1.51194800
 N                 -6.00394900    3.43646500    0.37757600
 C                 -5.92384800    2.83484000   -1.97513900
 H                 -6.18079700    2.10215500   -2.73049900
77
TS-A2-B'-2pyCl
 C                  0.37143900    1.91704600    0.20158600
 C                 -1.04445900    2.03936500    0.10828700
 C                 -1.64405300    1.04013300    0.95148200
 C                 -0.57221000    0.30680600    1.56412400
 C                  0.66253600    0.84562000    1.09899900
 H                  1.09626500    2.49658800   -0.35467700
 H                 -1.59222300    2.72324900   -0.52698900
 H                 -0.68860800   -0.54832600    2.21444800
 H                  1.64780200    0.46778600    1.33923400
 C                  0.67119700   -0.82580800   -1.90201300
 C                 -0.01126600   -1.77087300   -1.07850000
 C                 -0.30637700   -0.00616800   -2.53844400
 H                  1.74400600   -0.71731700   -1.99288700
 C                 -1.41049800   -1.53213500   -1.19465600
 H                  0.45187100   -2.50558300   -0.43313500
 C                 -1.60494500   -0.43390600   -2.10188300
 H                 -0.11317200    0.82749100   -3.19910200
 H                 -2.19151600   -2.05405600   -0.65953200
 Fe                -0.48415700    0.15883900   -0.48874400
 P                 -3.45221100    0.83041500    1.08295900
 P                 -3.22067000    0.33527200   -2.46114200
 C                 -3.68046500   -0.89176100    1.67882100
 C                 -3.20975600   -1.31743200    2.93032800
 C                 -4.35392100   -1.80138000    0.85083400
 C                 -3.37041000   -2.64527500    3.32677300
 H                 -2.73361600   -0.60558500    3.59932100
 C                 -4.51483200   -3.12972000    1.24986400
 H                 -4.76826900   -1.45976800   -0.09344700
 C                 -4.01592000   -3.55451600    2.48306700
 H                 -3.00179000   -2.96850800    4.29673300
 H                 -5.04169300   -3.82532300    0.60267300
 H                 -4.14455800   -4.58743500    2.79551800
 C                 -3.87898500    1.84577900    2.55658000
 C                 -5.14685300    1.67868800    3.13950700
 C                 -3.01059000    2.82036800    3.06787800
 C                 -5.53108600    2.47444100    4.21828300
 H                 -5.83964100    0.94933400    2.73088300
 C                 -3.40294100    3.61645700    4.14707400
 H                 -2.02719600    2.95968100    2.62928600
 C                 -4.66175900    3.44535000    4.72480500
 H                 -6.51502500    2.33793800    4.65894400
 H                 -2.72063200    4.36777100    4.53632000
 H                 -4.96533600    4.06517700    5.56439400
 C                 -4.13562600   -1.01630300   -3.30877300
 C                 -5.53878500   -1.00217300   -3.23629900
 C                 -3.48910300   -2.05917200   -3.99116000
 C                 -6.28008800   -2.01089800   -3.85463500
 H                 -6.04220100   -0.21080100   -2.68649000
 C                 -4.23591900   -3.06370200   -4.60761200
 H                 -2.40368700   -2.09455500   -4.02714000
 C                 -5.63183200   -3.03954700   -4.54172200
 H                 -7.36436800   -1.99529400   -3.78739300
 H                 -3.72821700   -3.86829800   -5.13323600
 H                 -6.21126300   -3.82657100   -5.01723900
 C                 -2.78948400    1.54708400   -3.77821500
 C                 -2.36926400    1.16216300   -5.06012700
 C                 -2.87518900    2.91163600   -3.46511000
 C                 -2.02894700    2.12799700   -6.00741200
 H                 -2.31777000    0.10866300   -5.31975400
 C                 -2.53067200    3.87757300   -4.41297900
 H                 -3.23324900    3.21115600   -2.48338900
 C                 -2.10532200    3.48640700   -5.68389700
 H                 -1.70769500    1.82183100   -6.99945100
 H                 -2.60468700    4.93185400   -4.16044000
 H                 -1.84177200    4.23648700   -6.42479500
 Ni                -4.45821800    1.25419400   -0.82028100
 C                 -6.53747400    4.44497500   -1.89867800
 C                 -6.58262500    4.53797300   -0.47763200
 C                 -6.19202700    3.24423800   -2.47297800
 C                 -6.33511500    3.43687100    0.30699100
 H                 -6.80217100    5.49555500   -0.01096500
 C                 -6.02513300    2.21698400   -0.36767000
 H                 -6.10408300    3.10772600   -3.54746300
 H                 -6.34294000    3.47274600    1.38957700
 Cl                -7.25854700    0.62533900    0.45159900
 H                 -6.77409300    5.30247900   -2.52042800
 N                 -5.95998300    2.14638500   -1.70165600
77
TS-A-B-3pyCl
 C                  0.18370800    2.20745000    0.24407500
 C                 -1.23566500    2.24011400    0.14376600
 C                 -1.77551200    1.19739200    0.97538600
 C                 -0.66187900    0.52751300    1.58773000
 C                  0.53781200    1.14939400    1.13505500
 H                  0.87368900    2.83596900   -0.30320700
 H                 -1.82847200    2.88730000   -0.48993100
 H                 -0.72211400   -0.34013600    2.22856700
 H                  1.54408700    0.83350700    1.37815400
 C                  0.67964800   -0.46213800   -1.88897600
 C                  0.10148500   -1.47035200   -1.06067400
 C                 -0.38039100    0.25277800   -2.51906800
 H                  1.73531900   -0.24597800   -1.98788600
 C                 -1.31594700   -1.37405100   -1.16732500
 H                  0.64049300   -2.15443400   -0.41841400
 C                 -1.62588400   -0.30472900   -2.07664600
 H                 -0.27742800    1.09714300   -3.18628000
 H                 -2.03721400   -1.97659600   -0.63398200
 Fe                -0.55256800    0.40042800   -0.46365300
 P                 -3.56754900    0.87237700    1.03975700
 P                 -3.30477800    0.29682600   -2.49516400
 C                 -3.71921400   -0.91072300    1.47359500
 C                 -3.19614200   -1.44048300    2.66401500
 C                 -4.38474900   -1.76284800    0.58142600
 C                 -3.29000900   -2.80702600    2.92798800
 H                 -2.73165900   -0.78063100    3.39164400
 C                 -4.47898900   -3.13095800    0.84607200
 H                 -4.84011300   -1.35013000   -0.31191400
 C                 -3.92212700   -3.65620600    2.01363600
 H                 -2.87823200   -3.20898000    3.85005400
 H                 -4.99300300   -3.77794200    0.14050700
 H                 -3.99428800   -4.72047600    2.22167800
 C                 -4.11039500    1.68960100    2.58998600
 C                 -5.36771400    1.34495400    3.11650100
 C                 -3.38078000    2.73001500    3.18134300
 C                 -5.87708500    2.02724300    4.22043000
 H                 -5.95560600    0.56406200    2.64242700
 C                 -3.89606500    3.41148500    4.28664500
 H                 -2.41149000    3.00993300    2.77896000
 C                 -5.14329800    3.06284700    4.80819000
 H                 -6.85144200    1.75529600    4.61729700
 H                 -3.32069300    4.21485100    4.73939900
 H                 -5.54386700    3.59561200    5.66646000
 C                 -4.13156000   -1.22107600   -3.12349600
 C                 -5.53002000   -1.28074600   -3.01359400
 C                 -3.43698600   -2.31210200   -3.66893900
 C                 -6.22258200   -2.40904100   -3.45624300
 H                 -6.07013900   -0.45927100   -2.54864400
 C                 -4.13314500   -3.43853000   -4.10953000
 H                 -2.35298200   -2.28856300   -3.73430600
 C                 -5.52607200   -3.48787600   -4.00564600
 H                 -7.30395500   -2.44644300   -3.35836000
 H                 -3.58748400   -4.27989200   -4.52870400
 H                 -6.06504200   -4.36888800   -4.34405100
 C                 -2.94637400    1.31606700   -3.98838700
 C                 -2.60317900    0.75075200   -5.22608900
 C                 -2.98115400    2.71132200   -3.85688300
 C                 -2.29693100    1.57145500   -6.31133800
 H                 -2.58489900   -0.32844600   -5.34520200
 C                 -2.66946400    3.53120500   -4.94326200
 H                 -3.27887800    3.15395800   -2.91154600
 C                 -2.32631000    2.96248500   -6.17082200
 H                 -2.03938600    1.12578300   -7.26855500
 H                 -2.71325000    4.61070400   -4.83027600
 H                 -2.09193500    3.59906500   -7.01989100
 Ni                -4.49050100    1.39521200   -0.91324200
 C                 -5.62125300    5.29686300   -1.26572600
 C                 -5.72320700    4.98895300    0.10815800
 H                 -5.71389100    5.78608800    0.84699600
 C                 -5.74743000    2.68396700   -0.50532400
 Cl                -7.00341500    0.81736700   -0.27297100
 H                 -5.52727800    6.33349600   -1.58601800
 C                 -5.82042500    3.09021600   -1.86318600
 H                 -6.05232000    2.38462500   -2.65615700
 N                 -5.69239600    4.38813100   -2.23246200
 C                 -5.82524200    3.66562300    0.50236400
 H                 -5.90566900    3.38527100    1.54541100
77
TS-A-B-3pyCl_alt
 C                  0.19055400    2.16579900    0.24250500
 C                 -1.22802900    2.21461000    0.13717000
 C                 -1.78312500    1.18065800    0.96844000
 C                 -0.67992800    0.49878200    1.58561900
 C                  0.52889600    1.10538400    1.13662600
 H                  0.88974200    2.78622100   -0.30234200
 H                 -1.81010200    2.87296000   -0.49431500
 H                 -0.75438600   -0.36681600    2.22787400
 H                  1.53045300    0.77810700    1.38409200
 C                  0.67339700   -0.50763200   -1.88324600
 C                  0.09180400   -1.51040700   -1.05072500
 C                 -0.38379100    0.20508300   -2.52046400
 H                  1.72960300   -0.29314900   -1.98009400
 C                 -1.32510800   -1.41319100   -1.16130700
 H                  0.62846400   -2.19077100   -0.40260400
 C                 -1.63074900   -0.34863600   -2.07734400
 H                 -0.27771500    1.04650000   -3.19092200
 H                 -2.04859500   -2.01054100   -0.62487600
 Fe                -0.56120900    0.36511900   -0.46569600
 P                 -3.57906100    0.87479900    1.04057500
 P                 -3.31021700    0.24611600   -2.49531700
 C                 -3.73037700   -0.89917200    1.51411100
 C                 -3.23273000   -1.39104000    2.73131500
 C                 -4.36575400   -1.78225600    0.63005800
 C                 -3.32292000   -2.75026800    3.03222000
 H                 -2.79078800   -0.70662300    3.45031500
 C                 -4.45665800   -3.14286600    0.93176900
 H                 -4.80231400   -1.39898600   -0.28584200
 C                 -3.92607200   -3.63019300    2.12777100
 H                 -2.93133600   -3.12211400    3.97546400
 H                 -4.94922200   -3.81437400    0.23377500
 H                 -3.99678900   -4.68847500    2.36481200
 C                 -4.11330100    1.72645600    2.57477200
 C                 -5.38443600    1.41919400    3.09120200
 C                 -3.35644400    2.74395200    3.17081800
 C                 -5.88063900    2.11650100    4.19121100
 H                 -5.99204100    0.65673900    2.61189500
 C                 -3.85986800    3.44126500    4.27168800
 H                 -2.37657000    2.99545800    2.77565900
 C                 -5.12023300    3.12979700    4.78388300
 H                 -6.86609000    1.87507400    4.58029300
 H                 -3.26590000    4.22984000    4.72604000
 H                 -5.51198800    3.67651900    5.63735000
 C                 -4.11822100   -1.25874200   -3.17119100
 C                 -5.51039800   -1.36210700   -3.02121000
 C                 -3.41139800   -2.30291400   -3.78843500
 C                 -6.18634300   -2.48674000   -3.49831700
 H                 -6.05654700   -0.57795800   -2.50097200
 C                 -4.09106200   -3.42506600   -4.26371800
 H                 -2.33068500   -2.24437200   -3.88365400
 C                 -5.47875300   -3.51705100   -4.12150100
 H                 -7.26271900   -2.55982100   -3.37007100
 H                 -3.53728300   -4.23025900   -4.73936100
 H                 -6.00458600   -4.39510600   -4.48710400
 C                 -2.94811100    1.32194500   -3.94827600
 C                 -2.74545600    0.82646400   -5.24408100
 C                 -2.83716200    2.70180600   -3.71676600
 C                 -2.43337900    1.69855700   -6.28855200
 H                 -2.84004100   -0.23715200   -5.44079800
 C                 -2.51382600    3.57071800   -4.75971100
 H                 -3.02962800    3.09208600   -2.72144200
 C                 -2.31207100    3.06976900   -6.04807500
 H                 -2.28606900    1.30650100   -7.29139300
 H                 -2.43260400    4.63713300   -4.56712400
 H                 -2.06909900    3.74554900   -6.86368400
 Ni                -4.50532300    1.33617200   -0.92856000
 C                 -5.68804500    5.26415700   -1.29582700
 C                 -5.77201700    2.63383500   -0.59010500
 Cl                -7.00759500    0.76370400   -0.24524500
 H                 -5.62400800    6.32573500   -1.52543900
 C                 -5.86504000    2.96174500   -1.96237600
 H                 -6.08179400    2.20908300   -2.71441900
 C                 -5.81397900    3.67271100    0.36899000
 H                 -5.87167700    3.44438600    1.42764000
 C                 -5.76512900    4.32348800   -2.31136300
 H                 -5.80496100    4.62995500   -3.35329100
 N                 -5.73340300    4.95174700    0.02085400
77
TS-A-B-4pyCl
 C                  0.20045300    2.16459400    0.24625800
 C                 -1.21786300    2.21086900    0.13685500
 C                 -1.77291400    1.17342400    0.96430300
 C                 -0.66987400    0.49286700    1.58382500
 C                  0.53860700    1.10335400    1.13940200
 H                  0.89971300    2.78740100   -0.29571400
 H                 -1.79931600    2.86896100   -0.49565500
 H                 -0.74365200   -0.37409800    2.22421300
 H                  1.54015400    0.77793800    1.38919600
 C                  0.68851200   -0.50594000   -1.88623100
 C                  0.10578000   -1.51071600   -1.05691100
 C                 -0.36764800    0.20988600   -2.52144500
 H                  1.74494300   -0.29244200   -1.98245300
 C                 -1.31101000   -1.41213000   -1.16748800
 H                  0.64174700   -2.19383400   -0.41114500
 C                 -1.61514100   -0.34402100   -2.08000500
 H                 -0.26089400    1.05334300   -3.18926100
 H                 -2.03541500   -2.01048800   -0.63335200
 Fe                -0.54713000    0.36368100   -0.46677600
 P                 -3.56780500    0.86433100    1.03333600
 P                 -3.29134200    0.26137100   -2.49078400
 C                 -3.72629000   -0.91030100    1.49424000
 C                 -3.22174000   -1.41369100    2.70384500
 C                 -4.37375800   -1.78206800    0.60807800
 C                 -3.31618600   -2.77490500    2.99398000
 H                 -2.77138800   -0.73744100    3.42532200
 C                 -4.46856900   -3.14460900    0.89918500
 H                 -4.81829000   -1.38842500   -0.29905300
 C                 -3.93039200   -3.64427200    2.08665900
 H                 -2.91945700   -3.15651800    3.93111100
 H                 -4.97052000   -3.80751200    0.19974600
 H                 -4.00410900   -4.70414800    2.31542200
 C                 -4.10675200    1.71386200    2.56625200
 C                 -5.37940100    1.40796500    3.07925700
 C                 -3.34836500    2.72843700    3.16571900
 C                 -5.87540200    2.10383400    4.18070000
 H                 -5.98939700    0.65105400    2.59470900
 C                 -3.85138200    3.42369600    4.26810200
 H                 -2.36697300    2.97795800    2.77308000
 C                 -5.11349300    3.11338900    4.77767400
 H                 -6.86217100    1.86371700    4.56711000
 H                 -3.25509500    4.20786400    4.72723100
 H                 -5.50444300    3.65715900    5.63347800
 C                 -4.12140600   -1.23809600   -3.15033700
 C                 -5.51340500   -1.32742100   -2.98830200
 C                 -3.42928100   -2.29243600   -3.76691600
 C                 -6.20329900   -2.44890600   -3.45255600
 H                 -6.04991600   -0.53746700   -2.46652100
 C                 -4.12316800   -3.41111300   -4.22959100
 H                 -2.34882200   -2.24517400   -3.87074800
 C                 -5.51036700   -3.48944500   -4.07522600
 H                 -7.27902400   -2.51112700   -3.31410100
 H                 -3.58069100   -4.22426500   -4.70467000
 H                 -6.04723800   -4.36486400   -4.43091500
 C                 -2.93582100    1.33053800   -3.94904600
 C                 -2.71854100    0.82418700   -5.23841700
 C                 -2.84395400    2.71366600   -3.73036400
 C                 -2.41134700    1.68966000   -6.28950000
 H                 -2.79904000   -0.24242000   -5.42507200
 C                 -2.52700700    3.57656900   -4.78044200
 H                 -3.04650500    3.11154600   -2.74008100
 C                 -2.31091000    3.06496800   -6.06209100
 H                 -2.25284300    1.28970400   -7.28747500
 H                 -2.46339400    4.64589500   -4.59835600
 H                 -2.07338600    3.73581200   -6.88331700
 Ni                -4.48506100    1.35903200   -0.92014100
 C                 -5.75732500    2.62569900   -0.50887800
 Cl                -7.03253800    0.74928000   -0.17585800
 C                 -5.84105200    2.94658600   -1.88779100
 H                 -6.05943600    2.20287600   -2.64871000
 C                 -5.83998100    3.66889100    0.43137900
 H                 -5.85981500    3.47316500    1.49588300
 C                 -5.78533500    4.31205300   -2.24141400
 H                 -5.82732400    4.58945700   -3.29472600
 C                 -5.78971500    4.96748800   -0.05445800
 H                 -5.76160300    5.79846600    0.64892200
 N                 -5.74240800    5.30794600   -1.36451100
78
[NiCl(Ph)(dppf)]
 C                 -1.39186600    0.61302200   -0.25235500
 C                 -2.78536400    0.84265500   -0.43598800
 C                 -3.50491900    0.03584000    0.51314100
 C                 -2.52968200   -0.68001400    1.28851600
 C                 -1.23490000   -0.32617000    0.81101600
 H                 -0.59643700    1.03330500   -0.85327800
 H                 -3.24285200    1.46459000   -1.19442400
 H                 -2.74681400   -1.40877100    2.05624500
 H                 -0.29835200   -0.74485400    1.15544000
 C                 -1.32270900   -2.41442400   -1.95288400
 C                 -2.07832400   -3.17259900   -1.00954000
 C                 -2.23060200   -1.61473200   -2.70542000
 H                 -0.24514900   -2.41069600   -2.05140900
 C                 -3.45324900   -2.83662800   -1.16959700
 H                 -1.67638400   -3.84616100   -0.26405600
 C                 -3.56058400   -1.86071000   -2.22098500
 H                 -1.97002300   -0.90384300   -3.47666000
 H                 -4.27240300   -3.22000900   -0.57875300
 Fe                -2.39395100   -1.14608000   -0.70691200
 P                 -5.32277500    0.03857800    0.62977600
 P                 -5.08723300   -0.97981900   -2.73115200
 C                 -5.77455100   -1.60285100    1.31879800
 C                 -5.39151100   -2.00301500    2.60865000
 C                 -6.51407500   -2.48771200    0.52082600
 C                 -5.70942800   -3.27988200    3.07237000
 H                 -4.86225000   -1.30930700    3.25539700
 C                 -6.83216200   -3.76522100    0.98520700
 H                 -6.83611700   -2.17969200   -0.46883400
 C                 -6.42364700   -4.16526100    2.25909900
 H                 -5.40586500   -3.58196900    4.07110400
 H                 -7.40005200   -4.43959700    0.35037000
 H                 -6.67082900   -5.15850800    2.62397600
 C                 -5.59009700    1.19339800    2.03802600
 C                 -6.70798700    1.04999500    2.87310200
 C                 -4.72600100    2.28049200    2.23114400
 C                 -6.95705400    1.98009200    3.88001500
 H                 -7.40319100    0.23350400    2.71523500
 C                 -4.97906300    3.20994700    3.24150300
 H                 -3.85554800    2.40761600    1.59501200
 C                 -6.09457500    3.06265300    4.06719300
 H                 -7.83521500    1.86441400    4.50887100
 H                 -4.30232900    4.04875000    3.38108500
 H                 -6.29354900    3.78996500    4.84975300
 C                 -6.16630500   -2.38957200   -3.23696700
 C                 -7.56199700   -2.23016900   -3.19623700
 C                 -5.63249800   -3.63391000   -3.61190100
 C                 -8.40096400   -3.29721800   -3.52235700
 H                 -7.98380500   -1.26826000   -2.92297500
 C                 -6.47606900   -4.69555200   -3.94216600
 H                 -4.55698800   -3.78037700   -3.63404700
 C                 -7.86225400   -4.53068600   -3.89451400
 H                 -9.47819500   -3.15918000   -3.48590700
 H                 -6.04893900   -5.65219400   -4.23160100
 H                 -8.51833700   -5.35989200   -4.14612000
 C                 -4.48985200   -0.17937300   -4.27122800
 C                 -4.22421900   -0.90584600   -5.43912100
 C                 -4.20819800    1.19265900   -4.23124800
 C                 -3.67123600   -0.26781100   -6.55044100
 H                 -4.45408400   -1.96643000   -5.48448900
 C                 -3.64423100    1.82620400   -5.33897000
 H                 -4.47061900    1.76347200   -3.34618200
 C                 -3.37420300    1.09661100   -6.49918700
 H                 -3.47483700   -0.83539100   -7.45619100
 H                 -3.43500000    2.89178800   -5.30207100
 H                 -2.94403100    1.59191200   -7.36566300
 Ni                -6.33026600    0.43637500   -1.30166900
 C                 -9.78751600    2.34460300    1.29857200
 C                 -9.77679800    0.98079100    1.00327900
 C                 -8.76184100    3.16172100    0.81172100
 C                 -8.73751100    0.43618700    0.23840100
 H                -10.57400300    0.33595800    1.36830300
 C                 -7.73084100    2.61594900    0.04583200
 C                 -7.69918300    1.24558600   -0.24219200
 H                 -6.93892900    3.26027800   -0.32693000
 H                 -8.76509400    4.22702100    1.03241500
 H                 -8.73769900   -0.63096400    0.02663000
 Cl                -7.36479400    1.25715500   -3.11562800
 H                -10.58857800    2.76955900    1.89853100
77
[NiCl(2-py)(dppf)]
 C                 -1.36967500    0.63890100   -0.27582600
 C                 -2.76657400    0.86329600   -0.43503400
 C                 -3.46737000    0.06299900    0.53380800
 C                 -2.47519400   -0.64405300    1.29691800
 C                 -1.19058500   -0.29025500    0.79270900
 H                 -0.58668400    1.05645600   -0.89465300
 H                 -3.24139000    1.47583100   -1.19038500
 H                 -2.67234000   -1.36879300    2.07317300
 H                 -0.24675800   -0.70301200    1.12413700
 C                 -1.32039600   -2.42877200   -1.92289700
 C                 -2.08650000   -3.16372500   -0.96950100
 C                 -2.21766000   -1.62884400   -2.68791200
 H                 -0.24284000   -2.44058000   -2.02075500
 C                 -3.45705500   -2.81335200   -1.13593000
 H                 -1.69387700   -3.83156200   -0.21399300
 C                 -3.55085200   -1.85212200   -2.20161500
 H                 -1.94799900   -0.93250600   -3.46925800
 H                 -4.28227900   -3.17695100   -0.54090100
 Fe                -2.37450900   -1.12893700   -0.69534000
 P                 -5.28435000    0.04766100    0.64996300
 P                 -5.06248400   -0.95086200   -2.71769800
 C                 -5.74601500   -1.59935200    1.31041800
 C                 -5.29532900   -2.05998400    2.55756900
 C                 -6.57159500   -2.42233300    0.53129000
 C                 -5.62086500   -3.34530800    2.99075400
 H                 -4.70808900   -1.40738400    3.19717600
 C                 -6.89503200   -3.70908100    0.96565500
 H                 -6.96795000   -2.05192200   -0.40708600
 C                 -6.41183000   -4.17550100    2.18980200
 H                 -5.26390500   -3.69697800    3.95505400
 H                 -7.52802700   -4.33836300    0.34639600
 H                 -6.66283700   -5.17698900    2.52898300
 C                 -5.58549400    1.18807800    2.06240400
 C                 -6.69214600    0.99883300    2.90312200
 C                 -4.76917100    2.31345400    2.24582100
 C                 -6.97716000    1.92258300    3.90762600
 H                 -7.34319400    0.14412200    2.75725400
 C                 -5.05710200    3.23462100    3.25375800
 H                 -3.90839900    2.47375300    1.60331700
 C                 -6.16202100    3.04240400    4.08571400
 H                 -7.84336900    1.76956800    4.54536200
 H                 -4.41636800    4.10205800    3.38819900
 H                 -6.38725000    3.76259400    4.86772600
 C                 -6.18502700   -2.33236700   -3.19567400
 C                 -7.57336000   -2.11870200   -3.15307100
 C                 -5.69779300   -3.60114800   -3.54998000
 C                 -8.45221600   -3.15907300   -3.45897500
 H                 -7.95968100   -1.14063000   -2.88362200
 C                 -6.58155800   -4.63612200   -3.85914600
 H                 -4.62819900   -3.78688200   -3.57133500
 C                 -7.96045700   -4.41787100   -3.81127400
 H                 -9.52331800   -2.98135400   -3.41818600
 H                 -6.19187300   -5.61348000   -4.13176500
 H                 -8.64787000   -5.22650100   -4.04572000
 C                 -4.45899400   -0.19030200   -4.27587600
 C                 -4.23414400   -0.94112400   -5.43709400
 C                 -4.13013300    1.17166600   -4.25909900
 C                 -3.67511200   -0.33770500   -6.56456300
 H                 -4.50043800   -1.99378300   -5.46420900
 C                 -3.56031400    1.77036500   -5.38322500
 H                 -4.36008300    1.76337300   -3.37899600
 C                 -3.33121600    1.01635900   -6.53656400
 H                 -3.51028400   -0.92411100   -7.46460300
 H                 -3.31436000    2.82856700   -5.36408400
 H                 -2.89631900    1.48481600   -7.41553700
 Ni                -6.27158300    0.49449900   -1.28301000
 C                 -9.80287700    2.15818700    1.23898700
 C                 -9.59661600    0.81744200    0.93328200
 C                 -8.87354400    3.09318900    0.76447500
 H                -10.29320300    0.05332800    1.27606600
 C                 -7.65778000    1.27026700   -0.23371100
 H                 -8.99858600    4.15235800    0.97812300
 Cl                -7.25221500    1.42838800   -3.08355200
 H                -10.66258900    2.46327200    1.82887300
 N                 -8.54014500    0.37792900    0.22404600
 C                 -7.79414000    2.64797300    0.01263000
 H                 -7.06127000    3.33858200   -0.39055700
77
[NiCl(3-py)(dppf)]
 C                 -1.39787100    0.62152500   -0.25358400
 C                 -2.79283000    0.84374500   -0.43386300
 C                 -3.50548500    0.03148600    0.51608700
 C                 -2.52444400   -0.67971800    1.28864900
 C                 -1.23308000   -0.31794400    0.80820600
 H                 -0.60629500    1.04722600   -0.85567900
 H                 -3.25493000    1.46470600   -1.19026000
 H                 -2.73510800   -1.41053600    2.05615600
 H                 -0.29338700   -0.73153200    1.15004900
 C                 -1.31975900   -2.40495200   -1.95871500
 C                 -2.06777900   -3.16750700   -1.01286800
 C                 -2.23435500   -1.60885500   -2.70678200
 H                 -0.24268200   -2.39602900   -2.06165700
 C                 -3.44493600   -2.83806400   -1.16672700
 H                 -1.65938200   -3.83969200   -0.26970100
 C                 -3.56105900   -1.86152500   -2.21674700
 H                 -1.98044800   -0.89624300   -3.47862500
 H                 -4.26005800   -3.22619800   -0.57330800
 Fe                -2.39285200   -1.14264900   -0.70745200
 P                 -5.32165700    0.02163500    0.63515100
 P                 -5.09543600   -0.99387700   -2.72408900
 C                 -5.77126400   -1.62182800    1.31919600
 C                 -5.37848700   -2.02817600    2.60434500
 C                 -6.52243100   -2.50017800    0.52472900
 C                 -5.69702300   -3.30557700    3.06571600
 H                 -4.84163800   -1.33860800    3.24923800
 C                 -6.84122900   -3.77834800    0.98711500
 H                 -6.85252500   -2.18729800   -0.46083200
 C                 -6.42198800   -4.18505000    2.25531700
 H                 -5.38574000   -3.61283300    4.06042500
 H                 -7.41727400   -4.44818800    0.35487500
 H                 -6.66919700   -5.17890100    2.61837600
 C                 -5.60244000    1.17551700    2.03982100
 C                 -6.71943600    1.02185200    2.87497400
 C                 -4.75441300    2.27637700    2.22579700
 C                 -6.98315800    1.95541800    3.87484000
 H                 -7.39947600    0.19062300    2.72649200
 C                 -5.02286400    3.20920600    3.22877500
 H                 -3.88598200    2.41235300    1.58873900
 C                 -6.13733800    3.05216200    4.05357500
 H                 -7.85972800    1.83220400    4.50440500
 H                 -4.36063000    4.06040800    3.36117300
 H                 -6.35032100    3.78445200    4.82735300
 C                 -6.15888800   -2.41460300   -3.23269100
 C                 -7.55649900   -2.27663100   -3.18588400
 C                 -5.60808500   -3.64853600   -3.61749400
 C                 -8.38079900   -3.35395000   -3.51554400
 H                 -7.99128300   -1.32238400   -2.90674000
 C                 -6.43695100   -4.72044200   -3.95169100
 H                 -4.53069300   -3.77913200   -3.64449800
 C                 -7.82522400   -4.57677900   -3.89779100
 H                 -9.45983200   -3.23216100   -3.47493300
 H                 -5.99660500   -5.66857600   -4.24899800
 H                 -8.46977700   -5.41394200   -4.15260600
 C                 -4.50873700   -0.17854700   -4.25988200
 C                 -4.23366700   -0.89656900   -5.43086200
 C                 -4.24654300    1.19719100   -4.21424700
 C                 -3.69046900   -0.24604700   -6.53972800
 H                 -4.44875600   -1.96000300   -5.48076800
 C                 -3.69254300    1.84329000   -5.31968900
 H                 -4.51630100    1.76109400   -3.32690200
 C                 -3.41294300    1.12227000   -6.48297900
 H                 -3.48682100   -0.80693700   -7.44798200
 H                 -3.49877000    2.91156100   -5.27848100
 H                 -2.99066600    1.62722500   -7.34769400
 Ni                -6.34130600    0.41293300   -1.29393600
 C                 -9.69370700    2.42653200    1.23819200
 C                 -9.79319400    1.06231900    0.96760100
 H                -10.63958900    0.48687400    1.33544700
 C                 -7.70670500    1.22953400   -0.23952100
 Cl                -7.40674100    1.20146200   -3.10224700
 H                -10.45841000    2.93118800    1.82785000
 C                 -7.72627400    2.59529600    0.08119000
 H                 -6.91855600    3.24127500   -0.25769100
 C                 -8.78061800    0.45830100    0.21525600
 H                 -8.82800800   -0.60656300   -0.00383500
 N                 -8.68348600    3.19293500    0.80202100
77
[NiCl(4-py)(dppf)]
 C                 -1.39190000    0.62696100   -0.25655200
 C                 -2.78754600    0.84673300   -0.43415800
 C                 -3.49697100    0.03432200    0.51804600
 C                 -2.51321300   -0.67465600    1.28932400
 C                 -1.22347700   -0.31105300    0.80596900
 H                 -0.60217100    1.05326200   -0.86064000
 H                 -3.25282700    1.46553000   -1.19035900
 H                 -2.72074300   -1.40511200    2.05798000
 H                 -0.28243500   -0.72265100    1.14647400
 C                 -1.31097700   -2.40426500   -1.95491500
 C                 -2.05975600   -3.16509900   -1.00833200
 C                 -2.22496100   -1.60959400   -2.70513700
 H                 -0.23383500   -2.39562700   -2.05710500
 C                 -3.43680500   -2.83604600   -1.16385900
 H                 -1.65204400   -3.83607400   -0.26370700
 C                 -3.55215100   -1.86157600   -2.21586200
 H                 -1.97037400   -0.89847900   -3.47813100
 H                 -4.25229900   -3.22332400   -0.57050700
 Fe                -2.38472400   -1.13955500   -0.70655000
 P                 -5.31254600    0.01827600    0.63755100
 P                 -5.08348000   -0.98977300   -2.72518700
 C                 -5.76187500   -1.62973300    1.30838000
 C                 -5.36375100   -2.04863400    2.58785800
 C                 -6.51998100   -2.49830300    0.50987300
 C                 -5.68365100   -3.32927700    3.03910900
 H                 -4.82236000   -1.36635900    3.23669900
 C                 -6.83983500   -3.77980200    0.96204300
 H                 -6.85475500   -2.17524500   -0.47062600
 C                 -6.41505500   -4.19926000    2.22423300
 H                 -5.36871200   -3.64637500    4.02954400
 H                 -7.42128000   -4.44197200    0.32673400
 H                 -6.66332900   -5.19562800    2.57952500
 C                 -5.60194500    1.16498100    2.04557500
 C                 -6.71346200    0.99717400    2.88460500
 C                 -4.77453800    2.28367100    2.21871800
 C                 -6.99835900    1.93933400    3.87085700
 H                 -7.37661500    0.15079000    2.74642300
 C                 -5.06007600    3.22204900    3.21161300
 H                 -3.90933500    2.42879200    1.57901200
 C                 -6.17394700    3.05455200    4.03603400
 H                 -7.87592600    1.80947500    4.49717900
 H                 -4.41246200    4.08569900    3.33648000
 H                 -6.40199600    3.79191300    4.80079300
 C                 -6.15991000   -2.40251600   -3.22591900
 C                 -7.55582400   -2.24415700   -3.18967200
 C                 -5.62367700   -3.64776900   -3.59401600
 C                 -8.39301000   -3.31345500   -3.51267200
 H                 -7.97933700   -1.28143700   -2.92213500
 C                 -6.46552700   -4.71180700   -3.92103700
 H                 -4.54800900   -3.79303400   -3.61366400
 C                 -7.85196400   -4.54821100   -3.87730000
 H                 -9.47043000   -3.17637100   -3.47988200
 H                 -6.03678000   -5.66928800   -4.20502500
 H                 -8.50656500   -5.37925100   -4.12640900
 C                 -4.49439800   -0.18761000   -4.26696900
 C                 -4.23505400   -0.91452500   -5.43604400
 C                 -4.21275300    1.18445800   -4.22863900
 C                 -3.68853000   -0.27644500   -6.55047900
 H                 -4.46480400   -1.97518400   -5.47985300
 C                 -3.65534500    1.81796600   -5.33964500
 H                 -4.46974400    1.75572300   -3.34227500
 C                 -3.39177300    1.08811000   -6.50117800
 H                 -3.49709300   -0.84408500   -7.45717800
 H                 -3.44622500    2.88356500   -5.30418200
 H                 -2.96683500    1.58337200   -7.37017600
 Ni                -6.32315200    0.43135700   -1.29774000
 C                 -7.67876500    1.26493300   -0.25388700
 Cl                -7.36588300    1.24758700   -3.10556900
 C                 -7.70431100    2.62841600    0.05962600
 H                 -6.92342800    3.29478200   -0.29514300
 C                 -8.73670800    0.48768600    0.23521800
 H                 -8.79191300   -0.57889900    0.03050900
 C                 -8.73528200    3.13051800    0.85319300
 H                 -8.75419200    4.18817900    1.11611500
 C                 -9.72710900    1.08939400    1.01805400
 H                -10.55003200    0.48961000    1.40927100
 N                 -9.73833500    2.38687400    1.34548800
77
B'-2pyCl
 C                  0.17975800    2.18885800    0.36668500
 C                 -1.23816100    2.24343600    0.26179100
 C                 -1.79373800    1.16880300    1.03872900
 C                 -0.69138300    0.45779900    1.62606600
 C                  0.51766400    1.08629200    1.20808600
 H                  0.87985000    2.83478100   -0.14646400
 H                 -1.82222200    2.93505400   -0.33008400
 H                 -0.76668300   -0.44107700    2.22064300
 H                  1.51875300    0.74653700    1.43987900
 C                  0.63368300   -0.35608600   -1.91755800
 C                  0.12357600   -1.40611000   -1.09747000
 C                 -0.47398700    0.33408300   -2.49038300
 H                  1.67624800   -0.09738100   -2.04834400
 C                 -1.29927900   -1.36011600   -1.15183400
 H                  0.70963600   -2.08466300   -0.49158400
 C                 -1.68214200   -0.27952700   -2.01934800
 H                 -0.42202500    1.19585700   -3.14025200
 H                 -1.97871500   -2.00404800   -0.61160000
 Fe                -0.57624700    0.42079100   -0.42448800
 P                 -3.58087700    0.82905100    1.06329300
 P                 -3.41026700    0.21494800   -2.39176200
 C                 -3.71832900   -0.94622700    1.50447800
 C                 -3.21876700   -1.43262500    2.72287300
 C                 -4.33311100   -1.83014100    0.60820100
 C                 -3.27784400   -2.79618500    3.01081600
 H                 -2.80066000   -0.74390900    3.45238800
 C                 -4.39024600   -3.19486500    0.89922700
 H                 -4.80054900   -1.44285900   -0.28858000
 C                 -3.85248200   -3.68094100    2.09250900
 H                 -2.88619400   -3.16693200    3.95441800
 H                 -4.86794500   -3.86996300    0.19462900
 H                 -3.89918000   -4.74289900    2.31913200
 C                 -4.20757800    1.69400400    2.55308500
 C                 -5.60107500    1.78631700    2.71055100
 C                 -3.35657100    2.26790200    3.50667500
 C                 -6.12763700    2.44330700    3.82214100
 H                 -6.25582200    1.36543900    1.94945200
 C                 -3.89373700    2.92934200    4.61465800
 H                 -2.27887800    2.20749900    3.38387900
 C                 -5.27787600    3.01612100    4.77431000
 H                 -7.20561900    2.51492000    3.93929700
 H                 -3.22936500    3.37672800    5.34950900
 H                 -5.69416200    3.53154700    5.63605800
 C                 -4.11193500   -1.33118500   -3.08713300
 C                 -5.49629400   -1.53496600   -2.98224300
 C                 -3.31293600   -2.29314800   -3.72871200
 C                 -6.06924200   -2.69444900   -3.51166100
 H                 -6.11208800   -0.81074100   -2.45302600
 C                 -3.89331900   -3.44615700   -4.25598400
 H                 -2.24055400   -2.14271000   -3.81237300
 C                 -5.27294800   -3.64857100   -4.14694300
 H                 -7.14016600   -2.85012300   -3.41489900
 H                 -3.26957100   -4.18736700   -4.74892400
 H                 -5.72221500   -4.55109000   -4.55358300
 C                 -3.16498800    1.31354200   -3.85523400
 C                 -3.43448100    0.90873700   -5.16860800
 C                 -2.70236500    2.62016500   -3.62546600
 C                 -3.23997000    1.79439000   -6.23233900
 H                 -3.79934500   -0.09424600   -5.36433800
 C                 -2.49454200    3.49708900   -4.68896600
 H                 -2.52206400    2.94928800   -2.60692600
 C                 -2.76677200    3.08599400   -5.99742700
 H                 -3.45938500    1.47041500   -7.24621200
 H                 -2.13338400    4.50376300   -4.49531100
 H                 -2.61565800    3.77143200   -6.82704100
 Ni                -4.50826300    1.45241700   -0.80924000
 C                 -5.81736900    5.35575400   -1.72321900
 C                 -5.64660700    5.43395200   -0.33493100
 C                 -5.53325000    4.15199800   -2.37362400
 C                 -5.19927200    4.32554900    0.39549100
 H                 -5.86871500    6.36544500    0.18047500
 C                 -4.95706500    3.16929800   -0.33962800
 H                 -5.62718600    4.01442900   -3.44630600
 H                 -5.06569400    4.35691000    1.47075200
 Cl                -6.78794300    0.44536100   -0.45661500
 H                 -6.16942400    6.20965700   -2.29277500
 N                 -5.11888200    3.11602700   -1.64373600
77
TS-B-B'-2pyCl
 C                  0.05460900    2.47971200    0.16444500
 C                 -1.36475700    2.43991000    0.10156300
 C                 -1.83202700    1.39477000    0.97646600
 C                 -0.66840900    0.80255000    1.58081700
 C                  0.48514000    1.46927100    1.07539800
 H                  0.69784700    3.12504400   -0.41889000
 H                 -2.00679500    3.04104700   -0.52814600
 H                 -0.65551200   -0.04650900    2.24718600
 H                  1.51166900    1.21137800    1.30153400
 C                  0.60873800   -0.23798800   -1.90567500
 C                  0.13498200   -1.23914900   -1.00680100
 C                 -0.52246100    0.37412700   -2.51979900
 H                  1.64220200    0.04144400   -2.06326300
 C                 -1.28880700   -1.23843000   -1.05340400
 H                  0.74421400   -1.85450600   -0.35775700
 C                 -1.70995800   -0.23793000   -1.99734100
 H                 -0.49896600    1.18520000   -3.23324400
 H                 -1.94474100   -1.86693200   -0.46863200
 Fe                -0.61400200    0.61084700   -0.46345700
 P                 -3.59946200    0.96803700    0.99332400
 P                 -3.45694600    0.17507600   -2.40170200
 C                 -3.72858500   -0.84124900    1.30525600
 C                 -3.03097200   -1.48446100    2.34006300
 C                 -4.57427300   -1.59467900    0.47936000
 C                 -3.11501600   -2.86814100    2.49000700
 H                 -2.43824700   -0.90503600    3.04091900
 C                 -4.65617000   -2.98121700    0.62919200
 H                 -5.17866500   -1.09306100   -0.26840000
 C                 -3.91333400   -3.62155700    1.62160300
 H                 -2.56397200   -3.35920500    3.28784700
 H                 -5.29618300   -3.55062400   -0.03885300
 H                 -3.96863600   -4.70100500    1.73482400
 C                 -4.28957900    1.65630300    2.54209900
 C                 -5.67740100    1.52583200    2.72260200
 C                 -3.51785500    2.30044600    3.51517500
 C                 -6.27817100    2.02507700    3.87686600
 H                 -6.28031900    1.06853700    1.94010100
 C                 -4.12765800    2.80559400    4.66724000
 H                 -2.44636300    2.41177800    3.37388300
 C                 -5.50418200    2.66578800    4.85099100
 H                 -7.35181400    1.92503200    4.01097100
 H                 -3.52529200    3.30843200    5.41935900
 H                 -5.97565600    3.05926500    5.74763100
 C                 -4.12381000   -1.45600700   -2.93090500
 C                 -5.51597900   -1.63789400   -2.92264700
 C                 -3.29368600   -2.50713100   -3.35334900
 C                 -6.06251100   -2.86255300   -3.31256500
 H                 -6.16294300   -0.83061300   -2.58891300
 C                 -3.84683400   -3.72805000   -3.74075600
 H                 -2.21652700   -2.37717100   -3.37610400
 C                 -5.23209100   -3.91004300   -3.71679200
 H                 -7.14100600   -2.99425200   -3.29416100
 H                 -3.19478800   -4.53665900   -4.06072400
 H                 -5.66064300   -4.86355600   -4.01476800
 C                 -3.25068600    1.10849400   -3.98135500
 C                 -3.53861000    0.54327300   -5.23028600
 C                 -2.77642600    2.42929700   -3.92173900
 C                 -3.35135500    1.28595900   -6.39917200
 H                 -3.91120300   -0.47355700   -5.29509100
 C                 -2.57363800    3.16087400   -5.09088000
 H                 -2.58844500    2.88515700   -2.95653500
 C                 -2.86482100    2.59178600   -6.33415100
 H                 -3.58637700    0.83859300   -7.36126000
 H                 -2.19884700    4.17959700   -5.03077000
 H                 -2.71839100    3.16598600   -7.24508400
 Ni                -4.56652100    1.55121100   -0.88011700
 C                 -5.03510400    5.91782900   -1.00958100
 C                 -5.52999600    5.50383500    0.23335000
 C                 -4.50995800    4.95262600   -1.86742200
 C                 -5.49480100    4.15534600    0.59468600
 H                 -5.95294700    6.23511600    0.91830300
 C                 -4.94920300    3.26722500   -0.33402100
 H                 -4.11620900    5.19800500   -2.85134300
 H                 -5.88312900    3.81297700    1.54504000
 Cl                -6.83594200    1.05872300   -1.19460900
 H                 -5.06273100    6.96095300   -1.30879200
 N                 -4.47613400    3.66553200   -1.50184800
77
C
 C                 -1.99839900    0.84269100    0.67476000
 C                 -3.39620300    0.87563700    0.41550900
 C                 -4.01816700   -0.16091600    1.19472100
 C                 -2.97688900   -0.82866100    1.93031400
 C                 -1.73665400   -0.21024800    1.60380300
 H                 -1.25554500    1.46439300    0.19581400
 H                 -3.90845600    1.52877300   -0.27592900
 H                 -3.11727000   -1.68729100    2.57185500
 H                 -0.75783400   -0.52166000    1.94233300
 C                 -1.37479100   -1.51970700   -1.61596300
 C                 -1.57935900   -2.61549000   -0.70827600
 C                 -2.66713900   -1.17270000   -2.14509000
 C                 -2.96870200   -2.92684500   -0.68311500
 H                 -0.81338000   -3.07930700   -0.10314800
 C                 -3.64284200   -2.03760800   -1.57495500
 H                 -2.86517700   -0.35899700   -2.83070600
 H                 -3.44391000   -3.66475600   -0.05084400
 Fe                -2.64636200   -0.96952600   -0.09412100
 P                 -5.78981400   -0.53636900    1.20040200
 C                 -5.86173300   -2.22654300    1.91182900
 C                 -5.71270900   -2.42860600    3.29387400
 C                 -5.99601400   -3.33289800    1.06131500
 C                 -5.67589900   -3.72276400    3.81365200
 H                 -5.62802700   -1.57835100    3.96429300
 C                 -5.96023800   -4.62569400    1.58871600
 H                 -6.15537600   -3.17815800    0.00009700
 C                 -5.79470700   -4.82362100    2.96096000
 H                 -5.55987100   -3.87034600    4.88406800
 H                 -6.07292100   -5.47709600    0.92304300
 H                 -5.76973100   -5.83113800    3.36774700
 C                 -6.47948100    0.53801600    2.52416900
 C                 -7.86993600    0.72486500    2.55953900
 C                 -5.67242600    1.19189000    3.46468000
 C                 -8.44573200    1.54220800    3.53066400
 H                 -8.49378600    0.24139200    1.81127600
 C                 -6.25203600    2.01790800    4.43214600
 H                 -4.59446200    1.06140000    3.43844800
 C                 -7.63659100    2.19186000    4.46805900
 H                 -9.52325200    1.68062000    3.55033600
 H                 -5.61947700    2.52522000    5.15578800
 H                 -8.08484700    2.83558500    5.22009000
 Ni                -6.70712300    0.00058100   -0.70261600
 C                 -7.27927000    3.93481300   -2.11273800
 C                 -6.71802700    4.15756600   -0.84736200
 C                 -7.47648100    2.62297300   -2.54699600
 C                 -6.35697500    3.08048900   -0.03161400
 H                 -6.56698300    5.17651500   -0.49937100
 C                 -6.58364800    1.80689500   -0.54997600
 H                 -7.91077100    2.37491000   -3.51072500
 H                 -5.93387400    3.22214800    0.95726000
 Cl                -7.34756700   -1.84304400   -1.73854300
 H                 -7.56235600    4.76497700   -2.75164500
 N                 -7.11712800    1.61541500   -1.74544700
 H                 -4.71089600   -1.98943600   -1.74651700
 P                  0.17382000   -0.66730000   -2.09543800
 C                  1.19808700   -0.87307500   -0.56222400
 C                  1.71536300   -2.10714600   -0.13412500
 C                  1.44605300    0.26443200    0.21978800
 C                  2.42251700   -2.20523300    1.06456700
 H                  1.57064100   -2.99134400   -0.74837200
 C                  2.15287200    0.16965800    1.42135200
 H                  1.08437700    1.23303500   -0.11587700
 C                  2.63530500   -1.06824900    1.85032500
 H                  2.81202600   -3.16841000    1.38441200
 H                  2.33202700    1.06176000    2.01590200
 H                  3.18742800   -1.14558500    2.78321800
 C                  0.94994400   -1.93977800   -3.19706800
 C                  2.31078900   -1.80212200   -3.52271400
 C                  0.22228100   -2.98625400   -3.78245200
 C                  2.92973000   -2.69533600   -4.39566700
 H                  2.89350900   -0.99760200   -3.07927000
 C                  0.84171300   -3.87567200   -4.66475100
 H                 -0.82985300   -3.11400700   -3.54629000
 C                  2.19554300   -3.73609000   -4.97198800
 H                  3.98520600   -2.57833800   -4.62810800
 H                  0.26250600   -4.68227100   -5.10710800
 H                  2.67629300   -4.43089800   -5.65547800
77
C_alt
 C                 -2.79036900   -0.00965400    1.10216600
 C                 -4.14604600   -0.37497200    1.34687900
 C                 -4.15131300   -1.52848400    2.18492500
 C                 -2.79581900   -1.87812300    2.45935600
 C                 -1.93785400   -0.93734100    1.79063600
 H                 -2.44236100    0.79441100    0.47092900
 H                 -5.02550600    0.09428400    0.92550600
 H                 -2.46175100   -2.73362300    3.03225600
 C                 -1.93141200   -3.21587900   -0.66488100
 C                 -3.03836000   -3.92899900   -0.11272100
 C                 -2.44112700   -2.17646500   -1.49558100
 H                 -0.88936800   -3.39786800   -0.43933000
 C                 -4.23967900   -3.33297500   -0.58933500
 H                 -2.97568500   -4.74244000    0.59813200
 C                 -3.87630800   -2.24496300   -1.45374100
 H                 -1.86011300   -1.43075200   -2.01920700
 H                 -5.25422400   -3.59584500   -0.32370700
 Fe                -3.12572500   -1.93458300    0.43515000
 P                 -5.05394900   -1.17326800   -2.32001300
 C                 -5.58415300   -2.16024200   -3.76660000
 C                 -6.89521900   -1.99765900   -4.23525900
 C                 -4.72792600   -3.07043800   -4.40529400
 C                 -7.33715900   -2.71788700   -5.34579400
 H                 -7.57101900   -1.32879400   -3.70919600
 C                 -5.17343300   -3.78993700   -5.51443900
 H                 -3.71961100   -3.22056800   -4.02880500
 C                 -6.47652600   -3.61115000   -5.98740200
 H                 -8.35675100   -2.59220500   -5.69936100
 H                 -4.50730100   -4.49523200   -6.00415800
 H                 -6.82362600   -4.17720100   -6.84774900
 C                 -3.95139000    0.14190000   -2.98962200
 C                 -3.40822000    0.12129200   -4.28054200
 C                 -3.61947000    1.19999800   -2.12764200
 C                 -2.54256800    1.13732200   -4.69639400
 H                 -3.65934600   -0.68361300   -4.96390200
 C                 -2.74537900    2.20452300   -2.53818800
 H                 -4.05257800    1.22898100   -1.13403500
 C                 -2.20511300    2.17491300   -3.82696900
 H                 -2.13051400    1.11284200   -5.70175000
 H                 -2.47723500    3.00231300   -1.85144200
 H                 -1.52483400    2.95815500   -4.14995900
 Ni                -6.75622900   -0.36232500   -1.07194700
 C                 -7.39677700    3.70453300   -0.55343400
 C                 -8.44654900    3.20535900    0.23257800
 C                 -6.54547000    2.80859900   -1.19763100
 C                 -8.64432300    1.82690500    0.36941600
 H                 -9.11232500    3.90108500    0.73754400
 C                 -7.75349800    0.99389600   -0.30443600
 H                 -5.70951400    3.11078400   -1.82063300
 H                 -9.45092700    1.42301800    0.97173500
 Cl                -7.62455600   -2.30081500   -0.53428600
 H                 -7.24223100    4.77269000   -0.66523200
 N                 -6.76948800    1.49945600   -1.03456600
 H                 -5.03214600   -2.07644600    2.49195600
 P                 -0.10825000   -0.99671800    1.81837600
 C                  0.26763100    0.07276000    0.34649600
 C                  0.58157700   -0.56184700   -0.86501700
 C                  0.23247000    1.47605600    0.37852000
 C                  0.82370100    0.18043800   -2.02240400
 H                  0.63622900   -1.64643700   -0.90354000
 C                  0.48590000    2.22034800   -0.77520500
 H                  0.00786100    1.98752400    1.31004600
 C                  0.77530200    1.57488200   -1.97954300
 H                  1.05637500   -0.32927100   -2.95371800
 H                  0.45669200    3.30650900   -0.73278500
 H                  0.96620000    2.15459000   -2.87840000
 C                  0.27817700    0.17060500    3.20451900
 C                  1.62553600    0.30211000    3.58162600
 C                 -0.69037800    0.90632400    3.90402800
 C                  1.99753700    1.15926500    4.61668800
 H                  2.38914900   -0.27074500    3.05948100
 C                 -0.31877700    1.75575800    4.94955300
 H                 -1.73761100    0.81813500    3.63110000
 C                  1.02426800    1.88788900    5.30603600
 H                  3.04515800    1.25277400    4.89105200
 H                 -1.08180000    2.31703000    5.48313300
 H                  1.31151400    2.55001200    6.11859200
154
D
 Ni                 1.94751000   -2.02870900   -0.50255200
 Cl                -0.19671400   -1.41993300   -0.90876300
 C                  2.44891300    0.74274800   -1.29878000
 C                  2.89992900    2.05102900   -1.22980700
 H                  2.07464300    0.30323000   -2.21690800
 C                  3.33573900    1.67953700    1.10325900
 C                  3.37501000    2.52211500   -0.00023300
 H                  2.88143000    2.68052400   -2.11346900
 H                  3.66019300    2.03078600    2.07804100
 H                  3.74672700    3.53917700    0.09582400
 Ni                 2.76184800   -0.74090800    2.54966100
 C                  1.44996200   -3.85707500   -0.35515800
 C                  1.82590200   -4.48033700    0.85790200
 C                  0.27908000   -5.74905500   -0.97244300
 C                  1.37323500   -5.76238000    1.14906500
 H                  2.49715300   -3.96577800    1.54115500
 C                  0.55821200   -6.41362800    0.21899300
 H                 -0.32413900   -6.23379400   -1.73695200
 H                  1.66470000   -6.24771300    2.07540000
 H                  0.17552000   -7.41492200    0.39762500
 N                  0.71540400   -4.51483600   -1.26330600
 P                  3.93019700   -2.69964100   -1.36334000
 C                  5.59124600   -1.88982500   -1.27559500
 C                  5.69980600   -0.51576600   -1.01979900
 C                  6.75987300   -2.61285600   -1.55942200
 C                  6.93910900    0.12184900   -1.06845500
 H                  4.82399200    0.05966600   -0.76624300
 C                  8.00196700   -1.97687600   -1.59771100
 H                  6.70636400   -3.68099300   -1.73401100
 C                  8.09539800   -0.60483700   -1.35881400
 H                  6.99690700    1.18765800   -0.86412200
 H                  8.89506200   -2.55746500   -1.81428800
 H                  9.06184500   -0.10844900   -1.38966600
 C                  4.32148900   -4.47787500   -1.14402600
 C                  3.81029900   -5.46703100   -1.99340600
 C                  5.01700800   -4.85894900    0.01583100
 C                  4.01194200   -6.81724400   -1.70356600
 H                  3.24277700   -5.19373800   -2.87211600
 C                  5.22432300   -6.20890800    0.29495200
 H                  5.37660300   -4.10053200    0.70614600
 C                  4.72414100   -7.19165700   -0.56313500
 H                  3.59615500   -7.56760200   -2.37032400
 H                  5.76027100   -6.49121100    1.19600900
 H                  4.87832500   -8.24360800   -0.33634400
 P                  0.75034700    0.18729800    2.98274400
 C                  0.50010500    0.67809800    4.71981100
 C                 -0.61184400   -0.96790800    2.60493800
 C                  0.31290300    1.74016800    2.10171100
 C                  1.54047500    1.14232400    5.59780600
 C                 -0.72700700    0.69826400    5.46877500
 Fe                 0.65627300   -0.55553200    6.32045500
 C                 -1.95161000   -0.55335000    2.57369500
 C                 -0.29591100   -2.29787800    2.30721400
 C                 -0.14820800    1.67419000    0.77825400
 C                  0.50783200    2.99001200    2.70855700
 C                  0.96150100    1.42396300    6.86805200
 H                  2.59090700    1.20200100    5.35004400
 C                 -0.43673400    1.15039800    6.78756500
 H                 -1.68766200    0.36124100    5.10745200
 C                  0.72498700   -1.91459900    7.89326600
 C                 -2.95732000   -1.47656000    2.28954900
 H                 -2.20446100    0.48984600    2.74023000
 C                 -1.29977000   -3.21973800    2.01659500
 H                  0.74203200   -2.60621500    2.25888500
 C                 -0.40603100    2.85087500    0.07514800
 H                 -0.28738000    0.71298500    0.28953900
 C                  0.24989600    4.16196000    1.99596000
 H                  0.85771700    3.05503800    3.73422100
 H                  1.50062800    1.73578000    7.75271500
 H                 -1.14545600    1.21676700    7.60255000
 C                 -0.22548700   -2.33862400    6.91890000
 C                  1.99322900   -1.80146300    7.25618500
 H                  0.51332100   -1.66836000    8.92546900
 C                 -2.63305100   -2.80989800    2.01846400
 H                 -3.99375400   -1.15129900    2.26063600
 H                 -1.02679000   -4.23560200    1.74849600
 C                 -0.20552100    4.09494600    0.67729700
 H                 -0.75863500    2.78671500   -0.95055300
 H                  0.40050500    5.12620700    2.47458200
 C                  0.44936700   -2.48311000    5.67413200
 H                 -1.28755100   -2.47129700    7.07708200
 C                  1.83610500   -2.14474900    5.86698400
 H                  2.90466100   -1.45272400    7.71862900
 H                 -3.41988200   -3.51964800    1.77808400
 H                 -0.40520800    5.00879300    0.12357400
 H                 -0.01697100   -2.73722000    4.73312900
 P                  3.08742800   -2.03669600    4.53461000
 C                  3.58295600   -3.80365200    4.32719500
 C                  4.51975300   -1.29727900    5.42607700
 C                  4.90929700   -4.13772600    4.00360600
 C                  2.64289800   -4.83313200    4.48180100
 C                  5.14183800   -1.97276500    6.48760800
 C                  4.98817500   -0.02806300    5.06026700
 C                  5.28112200   -5.47226700    3.84655700
 H                  5.64694300   -3.35517400    3.87772500
 C                  3.02240200   -6.16837300    4.32743000
 H                  1.61380600   -4.60453600    4.73638200
 C                  6.19302200   -1.37716500    7.18568100
 H                  4.80693500   -2.96832800    6.76400400
 C                  6.03596900    0.56992500    5.76180300
 H                  4.55640600    0.47412400    4.20003000
 C                  4.34054500   -6.49222300    4.00561200
 H                  6.31250800   -5.71297500    3.60285800
 H                  2.28332500   -6.95369000    4.46225800
 C                  6.63752300   -0.10161300    6.82799300
 H                  6.66728100   -1.91128000    8.00459500
 H                  6.39238700    1.55200700    5.46320700
 H                  4.63339800   -7.53129200    3.88273900
 H                  7.45808700    0.36062100    7.37005600
 C                  3.49116100   -2.37843300   -3.10588000
 C                  2.38057800   -2.93414500   -3.82399200
 C                  4.01145600   -1.29277100   -3.89540800
 Fe                 4.14563100   -3.04232700   -4.95528800
 C                  2.23795000   -2.21736900   -5.04357400
 H                  1.74046500   -3.72835200   -3.46627700
 C                  3.23527200   -1.19886000   -5.08623800
 H                  4.86750700   -0.68487100   -3.63969100
 C                  4.33581400   -4.47222300   -6.43851800
 H                  1.52344600   -2.43322000   -5.82607400
 H                  3.41374300   -0.51575700   -5.90641400
 C                  5.09094500   -3.29275300   -6.76010200
 C                  4.85561300   -4.97712400   -5.19968200
 C                  6.05794000   -3.08179700   -5.73291500
 H                  4.91667900   -2.65018500   -7.61368200
 C                  5.90747000   -4.12202200   -4.76794200
 H                  4.48592700   -5.84302800   -4.67314600
 H                  6.74082900   -2.24516700   -5.66246600
 H                  6.45819400   -4.21332600   -3.84408200
 P                  2.96222800   -5.13593700   -7.45011700
 C                  2.11588400   -6.16745700   -6.16223700
 C                  2.56232100   -7.43777200   -5.76535600
 C                  1.00382800   -5.61157500   -5.51292800
 C                  1.92511200   -8.11995800   -4.72658300
 H                  3.41333200   -7.89136100   -6.26524800
 C                  0.37291300   -6.28619000   -4.46741200
 H                  0.63446200   -4.63654800   -5.81756000
 C                  0.83610400   -7.54180500   -4.06895900
 H                  2.28169400   -9.10324700   -4.42897100
 H                 -0.46954500   -5.82242200   -3.96364500
 H                  0.35243500   -8.06771500   -3.25063300
 C                  3.82814500   -6.44427400   -8.43725900
 C                  3.07432000   -7.12335600   -9.40975000
 C                  5.18258900   -6.77720100   -8.28506900
 C                  3.65214300   -8.11987600  -10.19557500
 H                  2.02547200   -6.87039900   -9.55075100
 C                  5.76494400   -7.76723100   -9.08107100
 H                  5.78412300   -6.26559200   -7.53982700
 C                  5.00226500   -8.44343400  -10.03462800
 H                  3.05156500   -8.63891900  -10.93827500
 H                  6.81618500   -8.01226300   -8.95076700
 H                  5.45638400   -9.21458500  -10.65142300
 N                  2.45858200   -0.08199300   -0.22771200
 C                  2.84606600    0.36558200    0.98232100
 Cl                 4.79246100   -1.51387300    1.98723300
154
E
 Ni                 1.54404500   -2.05178500   -0.03688500
 Cl                -0.22806100   -0.90058100   -0.80042600
 C                  3.17640600    0.43338800   -0.31132400
 C                  3.85306700    1.58130800    0.07725100
 H                  3.20442800    0.05701400   -1.32818100
 C                  3.00013300    1.24054500    2.30159400
 C                  3.77187200    1.98403900    1.41401500
 H                  4.42908700    2.14293400   -0.65074500
 H                  2.89473200    1.53405000    3.33968200
 H                  4.29003500    2.87659600    1.75494700
 Ni                 1.38277000   -0.98126100    2.98547700
 C                  0.58877400   -3.66694400   -0.31392700
 C                  0.19268100   -4.37145700    0.84383700
 C                 -0.51768700   -5.19404900   -1.64687900
 C                 -0.60966200   -5.50133300    0.72038700
 H                  0.54980200   -4.04679200    1.81565200
 C                 -0.98735300   -5.92347400   -0.55772800
 H                 -0.74839500   -5.50898800   -2.66173700
 H                 -0.92065200   -6.05490700    1.60420700
 H                 -1.60611200   -6.80380800   -0.70796200
 N                  0.24718200   -4.09650300   -1.53574800
 P                  3.45973800   -3.20936100   -0.17043700
 C                  5.04919700   -2.82916500    0.68965400
 C                  5.15801100   -1.81732400    1.64932200
 C                  6.19955400   -3.56004900    0.34267000
 C                  6.38978300   -1.53166600    2.24324600
 H                  4.28114100   -1.27110200    1.95613100
 C                  7.42837300   -3.27541900    0.93605200
 H                  6.13043500   -4.34657700   -0.40014000
 C                  7.52713700   -2.25673100    1.88874500
 H                  6.45237300   -0.74412300    2.98994800
 H                  8.30739600   -3.85096800    0.65769200
 H                  8.48421300   -2.03614100    2.35401900
 C                  3.36561800   -5.03487900   -0.01583000
 C                  2.84309300   -5.82375500   -1.04944800
 C                  3.70085600   -5.63563200    1.20664100
 C                  2.67753400   -7.19642400   -0.87199100
 H                  2.55510500   -5.36659200   -1.98599600
 C                  3.53491900   -7.01078100    1.37940000
 H                  4.07951400   -5.03105200    2.02463600
 C                  3.02617500   -7.79460500    0.34145400
 H                  2.26548000   -7.79269900   -1.68185500
 H                  3.79942200   -7.46669900    2.32976800
 H                  2.89448600   -8.86452000    0.48017500
 P                 -0.30730100    0.44868000    3.01215200
 C                 -0.67461400    0.82070500    4.74160600
 C                 -1.82069200   -0.31332200    2.34191700
 C                 -0.13372600    2.09659500    2.23031800
 C                  0.33914600    1.05002600    5.73302200
 C                 -1.95246700    0.99706100    5.37499000
 Fe                -0.88731000   -0.50701500    6.29173800
 C                 -2.99770300    0.43079100    2.17631600
 C                 -1.80002500   -1.67014400    1.99653800
 C                 -0.03893700    2.17750500    0.83177600
 C                 -0.00636600    3.25789800    3.00664900
 C                 -0.30946800    1.36953800    6.95801800
 H                  1.40303100    0.94949000    5.57575200
 C                 -1.71970000    1.33555300    6.73824400
 H                 -2.91284800    0.84698500    4.90271900
 C                  0.05181000   -1.96764400    7.40701200
 C                 -4.15066400   -0.19406800    1.70047600
 H                 -3.00736500    1.49402200    2.40105700
 C                 -2.95258500   -2.29193700    1.51986100
 H                 -0.87434800   -2.23260200    2.04822300
 C                  0.18472500    3.41183400    0.22390400
 H                 -0.12572400    1.27942100    0.22537900
 C                  0.21948300    4.48935000    2.38774400
 H                 -0.08091400    3.20738000    4.08803800
 H                  0.18430300    1.54073800    7.90402800
 H                 -2.48264800    1.47973900    7.49201300
 C                 -1.30730300   -1.79583800    7.84238900
 C                 -0.00025600   -2.35553600    6.02498600
 C                 -4.12991700   -1.55523200    1.37861500
 H                 -5.06128600    0.38376000    1.56792100
 H                 -2.90865300   -3.33657600    1.22646700
 C                  0.31872800    4.56818600    0.99743800
 H                  0.25740800    3.46453300   -0.85894700
 H                  0.31440500    5.38574200    2.99495600
 C                 -2.17431700   -2.06319200    6.74295000
 H                 -1.60864300   -1.46752500    8.82889000
 C                 -1.36579200   -2.40992700    5.62022100
 H                  0.84837000   -2.56154300    5.39112700
 H                 -5.02742500   -2.03367400    0.99605600
 H                  0.49696500    5.52760000    0.51863700
 H                 -3.25197300   -1.96366500    6.74352100
 C                  3.87926500   -2.77834200   -1.89599100
 C                  2.97929000   -2.86182700   -3.01360300
 C                  5.02876200   -2.02502100   -2.32475100
 Fe                 4.82562900   -3.71629700   -3.47792100
 C                  3.57862000   -2.18316600   -4.11103100
 H                  2.00548600   -3.33606900   -2.99209200
 C                  4.83859300   -1.66423300   -3.68916600
 H                  5.89582100   -1.80229300   -1.72005100
 C                  5.00786000   -5.02733600   -5.06188000
 H                  3.17724300   -2.11172400   -5.11212500
 H                  5.55159100   -1.13965500   -4.31168600
 C                  6.26047600   -4.38095200   -4.78099100
 C                  4.63032500   -5.74089800   -3.87647700
 C                  6.64296300   -4.69953200   -3.44337900
 H                  6.79593500   -3.72757700   -5.45790000
 C                  5.63086100   -5.53714200   -2.88507800
 H                  3.71994600   -6.30756500   -3.75555500
 H                  7.51626400   -4.32375200   -2.92606000
 H                  5.59072400   -5.92008600   -1.87502800
 P                  4.08638500   -4.88924800   -6.64021700
 C                  2.44632500   -5.56709100   -6.09436700
 C                  2.16981900   -6.94039600   -5.99781300
 C                  1.44712700   -4.65295400   -5.72683500
 C                  0.92891400   -7.38388900   -5.53666500
 H                  2.92621000   -7.66519200   -6.28408700
 C                  0.20966800   -5.09383700   -5.25534400
 H                  1.63392900   -3.58646700   -5.80748400
 C                 -0.05254300   -6.46250000   -5.16300500
 H                  0.72843600   -8.45043300   -5.47091000
 H                 -0.54260800   -4.36873100   -4.95819200
 H                 -1.01877700   -6.80978900   -4.80638600
 C                  4.77432700   -6.32547900   -7.58716900
 C                  4.41654600   -6.43547700   -8.94139000
 C                  5.63375700   -7.28992900   -7.03863300
 C                  4.88955900   -7.48986500   -9.72233900
 H                  3.76211400   -5.68924600   -9.38705100
 C                  6.11742700   -8.33931600   -7.82398000
 H                  5.92324000   -7.22375800   -5.99407700
 C                  5.74449000   -8.44452400   -9.16523100
 H                  4.59774500   -7.56230500  -10.76691700
 H                  6.78333300   -9.07768300   -7.38422400
 H                  6.12046500   -9.26237700   -9.77432500
 N                  2.45207300   -0.29858200    0.55971400
 C                  2.34095600    0.09370400    1.83477600
 Cl                 2.44677500   -2.83724700    3.35185800
 H                 -1.72274400   -2.61808600    4.61999700
 P                  1.50239100   -1.73928400    8.51538100
 C                  2.64814300   -0.71812500    7.47231600
 C                  3.18715700   -1.17187700    6.25867100
 C                  2.93871200    0.58920200    7.89029200
 C                  3.94948200   -0.32451500    5.45434500
 H                  3.00747600   -2.18561600    5.92424500
 C                  3.71735100    1.43708800    7.09593300
 H                  2.54589400    0.94900000    8.83849700
 C                  4.21360400    0.98505300    5.87055200
 H                  4.31956700   -0.69520200    4.50318400
 H                  3.93137600    2.44819100    7.43245000
 H                  4.81049300    1.64567300    5.24629000
 C                  2.30198200   -3.40371400    8.37472900
 C                  3.67873300   -3.52799100    8.62875200
 C                  1.56077200   -4.56644600    8.11465800
 C                  4.29875300   -4.77673000    8.60416900
 H                  4.27441800   -2.64047400    8.82743100
 C                  2.18230400   -5.81694900    8.09486800
 H                  0.49625900   -4.49817600    7.91096600
 C                  3.55240700   -5.92710900    8.33631000
 H                  5.36716600   -4.85047700    8.79031400
 H                  1.59294600   -6.70500700    7.88131800
 H                  4.03587400   -6.90006700    8.31411500
154
F
 Ni                 1.76122300   -2.15291800   -0.00393900
 Cl                 0.01496700   -1.62909700   -1.27454100
 C                  3.42472200    0.66799700   -0.11757900
 C                  4.11905200    1.71618600    0.47537800
 H                  3.45011900    0.49227300   -1.18910700
 C                  3.29032600    0.94786500    2.60601500
 C                  4.04964400    1.85129600    1.86522700
 H                  4.69542400    2.40416300   -0.13484900
 H                  3.23170100    1.02193500    3.68544200
 H                  4.58271100    2.65661400    2.36539300
 Ni                 1.55191900   -1.47430200    2.67246200
 C                  0.89086000   -3.61703300    0.77255800
 C                  0.39776300   -4.75926100    0.12526000
 C                  0.31590400   -4.52037300    2.85045200
 C                 -0.12040100   -5.80549200    0.87860900
 H                  0.45222900   -4.81376100   -0.95449800
 C                 -0.13780300   -5.69869000    2.27437200
 H                  0.32215600   -4.37903200    3.92452700
 H                 -0.48612700   -6.70509500    0.38966500
 H                 -0.49630600   -6.50756900    2.90325700
 N                  0.77331700   -3.48805300    2.11387500
 P                  3.78644200   -3.17004800   -0.05705200
 C                  5.39367700   -2.88607400    0.79082100
 C                  5.65230400   -1.69126400    1.47292900
 C                  6.42922100   -3.82168200    0.63343600
 C                  6.92399900   -1.43499300    1.98621000
 H                  4.86427200   -0.97153800    1.62531900
 C                  7.69829700   -3.56576500    1.15384700
 H                  6.24237700   -4.75434200    0.11126900
 C                  7.94939100   -2.36910400    1.82974900
 H                  7.10499100   -0.50514000    2.51859900
 H                  8.48861600   -4.30166800    1.03114600
 H                  8.93749700   -2.16979000    2.23605400
 C                  3.60318700   -4.98721600   -0.03877400
 C                  3.14535700   -5.69235300   -1.15676400
 C                  3.73550700   -5.64768300    1.19412500
 C                  2.87936700   -7.05912400   -1.06158600
 H                  2.97686900   -5.17452600   -2.09336900
 C                  3.45586700   -7.01060600    1.28576100
 H                  4.03637200   -5.09111800    2.07771900
 C                  3.03840600   -7.72157300    0.15686800
 H                  2.52902200   -7.59402400   -1.93877100
 H                  3.55932700   -7.51519000    2.24250600
 H                  2.82447900   -8.78464000    0.23120900
 P                 -0.21954000   -0.05909300    2.51320200
 C                 -0.59852500    0.49395000    4.20427800
 C                 -1.84949200   -0.60634300    1.86378800
 C                  0.03611500    1.54626000    1.63835600
 C                  0.38721900    0.78634200    5.21063800
 C                 -1.88875800    0.78845100    4.76689400
 Fe                -0.91162300   -0.65312700    5.86119800
 C                 -2.84974100    0.33983300    1.58423600
 C                 -2.11790300   -1.96406600    1.66094800
 C                  0.06520800    1.55752000    0.23523900
 C                  0.22101700    2.74635500    2.33959700
 C                 -0.29423400    1.25866600    6.36884900
 H                  1.45019500    0.61353500    5.12410700
 C                 -1.69433300    1.25412400    6.09796100
 H                 -2.83712700    0.63059300    4.27375100
 C                 -0.12407900   -2.00809400    7.20303300
 C                 -4.10258000   -0.07397200    1.13322200
 H                 -2.64577500    1.39875900    1.71075800
 C                 -3.37256500   -2.37622600    1.20925200
 H                 -1.34162800   -2.69466900    1.83031500
 C                  0.27471500    2.75383400   -0.44999500
 H                 -0.06783900    0.63491400   -0.31966700
 C                  0.43303000    3.94020600    1.64658600
 H                  0.20021500    2.75705600    3.42385900
 H                  0.17327700    1.51002700    7.30888800
 H                 -2.47795200    1.50491400    6.80090300
 C                 -1.54008400   -1.86904300    7.40907900
 C                  0.06138900   -2.45625900    5.84857000
 C                 -4.36770300   -1.43404900    0.94760600
 H                 -4.86870500    0.66628500    0.91867100
 H                 -3.56038700   -3.43400200    1.04750300
 C                  0.46106000    3.94751100    0.25124700
 H                  0.29352900    2.74720500   -1.53669300
 H                  0.57235100    4.86426700    2.20177500
 C                 -2.21335900   -2.22229600    6.20501300
 H                 -2.00234500   -1.51162400    8.32016000
 C                 -1.22532800   -2.58760500    5.24313600
 H                  1.01276000   -2.61329400    5.35541800
 H                 -5.34232600   -1.75402500    0.58875600
 H                  0.62477100    4.87803900   -0.28631900
 H                 -3.27978400   -2.16910300    6.02908100
 C                  4.19477600   -2.56533700   -1.73037200
 C                  3.26108000   -2.47096100   -2.81399400
 C                  5.34302900   -1.77733200   -2.09009300
 Fe                 5.06775400   -3.27195300   -3.48528500
 C                  3.82483700   -1.64792400   -3.82631600
 H                  2.28571700   -2.92945900   -2.82838400
 C                  5.10869100   -1.21395700   -3.37724000
 H                  6.23291200   -1.65859600   -1.48880100
 C                  4.93322100   -4.58103400   -5.08387600
 H                  3.38141800   -1.43541300   -4.78999300
 H                  5.81105900   -0.61513000   -3.94242900
 C                  6.10339600   -3.75304700   -5.18997500
 C                  5.05729100   -5.32014100   -3.86225200
 C                  6.92477200   -3.98082400   -4.04627600
 H                  6.29573900   -3.03898300   -5.98055100
 C                  6.27160000   -4.94414400   -3.22091300
 H                  4.33603600   -6.02781400   -3.48772300
 H                  7.84712400   -3.46444700   -3.81398900
 H                  6.61292600   -5.29205600   -2.25550500
 P                  3.56759800   -4.59654700   -6.30767500
 C                  2.15478800   -5.16259800   -5.24348300
 C                  1.94249000   -6.50142000   -4.87501000
 C                  1.26544300   -4.18714600   -4.76728500
 C                  0.88204600   -6.84458600   -4.03363200
 H                  2.60452100   -7.27587400   -5.25200700
 C                  0.22389900   -4.52119200   -3.89737600
 H                  1.39908000   -3.14984600   -5.06328600
 C                  0.03171600   -5.85531200   -3.53082100
 H                  0.72319800   -7.88616000   -3.76481900
 H                 -0.41598400   -3.74065800   -3.49512700
 H                 -0.78244700   -6.12277800   -2.86225400
 C                  3.93478400   -6.14660900   -7.25302500
 C                  3.06312500   -6.48213000   -8.30381000
 C                  5.03631400   -6.97827000   -7.00331600
 C                  3.27598300   -7.62627900   -9.07115900
 H                  2.20811300   -5.84461100   -8.51914800
 C                  5.25649100   -8.11857000   -7.78105300
 H                  5.72376300   -6.73992400   -6.19746800
 C                  4.37685700   -8.44816600   -8.81292600
 H                  2.58712000   -7.87355300   -9.87477900
 H                  6.11577200   -8.75171300   -7.57447100
 H                  4.54821300   -9.33667400   -9.41481300
 N                  2.69082600   -0.19977700    0.59905800
 C                  2.60181200   -0.08039700    1.94832500
 Cl                 3.29186200   -2.54495400    3.59328200
 H                 -1.42231700   -2.84868600    4.21367700
 P                  1.10185900   -1.70924600    8.54035900
 C                  2.37385800   -0.62911300    7.73608800
 C                  3.15832300   -1.03842600    6.64788500
 C                  2.53191600    0.67584800    8.22836500
 C                  4.05307600   -0.15535600    6.04237200
 H                  3.07354900   -2.04339700    6.25353400
 C                  3.42665600    1.56384100    7.62483100
 H                  1.94554200    0.99948100    9.08570000
 C                  4.18456400    1.14990100    6.52660400
 H                  4.62096300   -0.49629900    5.18219600
 H                  3.53389200    2.57287600    8.01471600
 H                  4.88124800    1.83924600    6.05532600
 C                  1.97585700   -3.34255900    8.55397400
 C                  3.31046300   -3.41761400    8.98731900
 C                  1.30623800   -4.53650000    8.24194700
 C                  3.96104800   -4.64741300    9.08641200
 H                  3.85234400   -2.50697500    9.22876800
 C                  1.95762700   -5.76721300    8.34493600
 H                  0.27452600   -4.50717800    7.90359400
 C                  3.28762600   -5.82807200    8.76442500
 H                  4.99806200   -4.68192700    9.41060400
 H                  1.42395900   -6.67954700    8.09011200
 H                  3.79569700   -6.78589100    8.83838500
89
G
 Ni                 1.52375900   -1.47716000    0.33269900
 Cl                 1.37177600   -1.39109400   -1.83471400
 C                  3.30040300    1.00093800    0.14874600
 C                  4.05346200    1.96310200    0.81146600
 H                  3.22989500    0.93011900   -0.93215000
 C                  3.34778200    0.97482700    2.90378600
 C                  4.07802200    1.93983800    2.20862000
 H                  4.60898400    2.70495300    0.24719000
 H                  3.38283800    0.92984600    3.98461000
 H                  4.66861400    2.67062300    2.75617100
 Ni                 1.51721500   -1.46991400    2.65911400
 C                  0.71146500   -3.10538300    0.69385200
 C                  0.28192600   -4.19277500   -0.07569700
 C                  0.43065600   -4.37119100    2.67006500
 C                 -0.09625500   -5.37522600    0.55550800
 H                  0.26920500   -4.08526200   -1.15470700
 C                 -0.00592400   -5.47595900    1.95009200
 H                  0.54682000   -4.39034700    3.74768000
 H                 -0.43758300   -6.22605300   -0.02942000
 H                 -0.25626400   -6.39535400    2.46959500
 N                  0.72588100   -3.21178700    2.05527100
 P                 -0.30470200   -0.13233300    2.43639000
 C                 -0.56547400    0.48781300    4.12054600
 C                 -1.96810400   -0.73500500    1.92400300
 C                 -0.10639800    1.37392300    1.40560700
 C                  0.47727300    0.75153100    5.07857400
 C                 -1.82007600    0.80776700    4.75036900
 Fe                -0.82511400   -0.65832600    5.79238500
 C                 -2.96938700    0.21932900    1.66463800
 C                 -2.28844200   -2.09440200    1.82232700
 C                 -0.29312300    1.27634400    0.01789000
 C                  0.31040600    2.58748500    1.96689800
 C                 -0.13293100    1.23745100    6.26824100
 H                  1.52808100    0.54971400    4.94253600
 C                 -1.54440900    1.26927100    6.06779100
 H                 -2.79721700    0.67555900    4.30903700
 C                 -0.07746500   -1.99042400    7.18120200
 C                 -4.26216900   -0.18244700    1.33208900
 H                 -2.73657700    1.27808100    1.71568900
 C                 -3.58288600   -2.49364700    1.48316100
 H                 -1.53368800   -2.84616200    1.98963800
 C                 -0.06643400    2.38425600   -0.79635400
 H                 -0.57985600    0.33204600   -0.43388700
 C                  0.53390100    3.69446500    1.14575000
 H                  0.46705200    2.66971100    3.03746400
 H                  0.38952300    1.47478300    7.18277900
 H                 -2.28465300    1.54239900    6.80815200
 C                 -1.49781100   -1.84199300    7.34412700
 C                  0.14341300   -2.46958700    5.84356400
 C                 -4.57310900   -1.54175600    1.24087300
 H                 -5.02315800    0.56762000    1.13545900
 H                 -3.80765800   -3.55318600    1.40038500
 C                  0.34653700    3.59494400   -0.23441900
 H                 -0.19881700    2.29110700   -1.87017200
 H                  0.85694400    4.63317800    1.58744800
 C                 -2.13928100   -2.21987700    6.13006700
 H                 -1.98345200   -1.46300400    8.23403600
 C                 -1.12556900   -2.61162800    5.20730100
 H                  1.10502000   -2.64456200    5.37863700
 H                 -5.57859500   -1.85435600    0.97311200
 H                  0.52695200    4.45702500   -0.87098000
 H                 -3.20020000   -2.17005100    5.92321100
 N                  2.59173600    0.08950600    0.82931800
 C                  2.58280900    0.05491700    2.18560800
 Cl                 3.28551900   -2.49797200    3.47365100
 H                 -1.29265700   -2.90824700    4.18413600
 P                  1.10660000   -1.68126500    8.55349500
 C                  2.44949600   -0.68182500    7.76317800
 C                  3.24537400   -1.14459500    6.70389300
 C                  2.67323700    0.61220000    8.25953600
 C                  4.22516000   -0.32664800    6.14079800
 H                  3.11223100   -2.14529900    6.31001900
 C                  3.65128200    1.43594500    7.69540200
 H                  2.07716000    0.97523100    9.09405200
 C                  4.42752900    0.96671000    6.63351500
 H                  4.80909500   -0.70373700    5.30701500
 H                  3.81165200    2.43553800    8.09105200
 H                  5.19359900    1.60208000    6.19574000
 C                  1.91325400   -3.34559600    8.65983100
 C                  3.23408900   -3.45557300    9.12616000
 C                  1.19882400   -4.52320200    8.38756000
 C                  3.82861100   -4.70602300    9.29588000
 H                  3.80959300   -2.55862500    9.33905100
 C                  1.79446100   -5.77399200    8.56080900
 H                  0.17567400   -4.46673600    8.02681700
 C                  3.11175400   -5.87077800    9.01257600
 H                  4.85609900   -4.76919000    9.64476200
 H                  1.22782000   -6.67404600    8.33574400
 H                  3.57658500   -6.84450600    9.14102900
89
3-Cl
 Ni                 5.97115800    4.13759000    3.18963900
 Ni                 4.67033400    1.72613500    4.74330100
 Fe                 1.58572900    5.09877800    4.19744600
 Cl                 6.43679000    6.29510900    3.76195900
 Cl                 2.97979300    0.27923300    4.24727000
 P                  4.35774400    4.80857800    1.81184200
 P                  3.42247800    2.71447400    6.29762100
 N                  5.63846700    1.32329000    3.12200700
 N                  6.94723300    3.41305700    4.69021700
 C                  6.04760100    2.40982700    2.42651100
 C                  6.62967400    2.21984500    1.16030100
 H                  6.92792200    3.09070900    0.58450700
 C                  6.80897600    0.94035600    0.64791100
 H                  7.26885700    0.79652300   -0.32680800
 C                  6.37872300   -0.15868200    1.39827500
 H                  6.48685800   -1.17539400    1.03500400
 C                  5.78410800    0.07697000    2.62766600
 H                  5.38120700   -0.71972500    3.24148200
 C                  6.27358900    2.47962000    5.40204600
 C                  6.84241500    2.00248700    6.59655300
 H                  6.28959700    1.27887300    7.18789800
 C                  8.08517300    2.45795400    7.02070900
 H                  8.52676200    2.07929900    7.93933700
 C                  8.75414600    3.41879900    6.25568900
 H                  9.72067400    3.81280900    6.55224000
 C                  8.14315500    3.88185800    5.10121100
 H                  8.57693800    4.66065300    4.48548600
 C                  4.89878900    6.07613200    0.60083600
 C                  6.26762800    6.19282800    0.32362600
 H                  6.97825600    5.59744600    0.88863800
 C                  6.71599400    7.10101100   -0.63596500
 H                  7.77974700    7.18962200   -0.83886200
 C                  5.80143600    7.90722000   -1.31672600
 H                  6.15122700    8.62005900   -2.05874600
 C                  4.43657800    7.80562100   -1.03483700
 H                  3.72317700    8.43889000   -1.55540700
 C                  3.98506600    6.89368900   -0.08022900
 H                  2.92344900    6.81986200    0.13639000
 C                  3.53806800    3.52117200    0.79277900
 C                  3.48656200    3.55229200   -0.60694800
 H                  3.91277800    4.38668900   -1.15408800
 C                  2.88583900    2.50097200   -1.30574500
 H                  2.85031800    2.53165000   -2.39170600
 C                  2.33958100    1.41599700   -0.61718000
 H                  1.88121900    0.59810300   -1.16703200
 C                  2.39378000    1.37895400    0.77958100
 H                  1.99977100    0.53594100    1.33920000
 C                  2.98964400    2.42670100    1.47621300
 H                  3.05223800    2.37297900    2.55494800
 C                  2.95115100    5.59012200    2.66280400
 C                  3.02983600    6.54150000    3.73460000
 H                  3.92176600    6.76973500    4.29673100
 C                  1.75160600    7.13953500    3.88924400
 H                  1.48232200    7.86471800    4.64618400
 C                  0.86479300    6.55720900    2.93328800
 H                 -0.19467800    6.75903600    2.84071700
 C                  1.59756000    5.59499600    2.18307000
 H                  1.20997500    4.95379800    1.40342600
 C                  1.97595900    3.58965300    5.62292900
 C                  1.09107500    3.10524100    4.60195500
 H                  1.27976800    2.24972500    3.97256500
 C                 -0.07005200    3.92201600    4.59948800
 H                 -0.90087600    3.83445500    3.91144100
 C                  0.08658900    4.92803200    5.60087300
 H                 -0.60120200    5.73919600    5.80277500
 C                  1.35012700    4.73288000    6.22609300
 H                  1.78691700    5.34565900    7.00255900
 C                  2.70191900    1.55017600    7.51871200
 C                  1.60508400    1.89686700    8.32102500
 H                  1.12571200    2.86347000    8.19757800
 C                  1.12480800    1.00114300    9.27697300
 H                  0.27166300    1.27493600    9.89190600
 C                  1.73592000   -0.24493300    9.43940600
 H                  1.35866700   -0.94218900   10.18277900
 C                  2.82364300   -0.59793700    8.63805200
 H                  3.29032800   -1.57291600    8.74856600
 C                  3.30166500    0.29339000    7.67700200
 H                  4.11681800    0.00549700    7.02018700
 C                  4.22646100    4.00983200    7.31892000
 C                  4.29996200    3.96527300    8.71727300
 H                  3.83644000    3.15227300    9.26629500
 C                  4.97721500    4.97195300    9.41183000
 H                  5.03077100    4.93042300   10.49669000
 C                  5.58564000    6.02115300    8.71992300
 H                  6.11741300    6.79622000    9.26569700
 C                  5.51877700    6.06615800    7.32394000
 H                  6.00401900    6.85646600    6.75908800
 C                  4.84241800    5.06537200    6.63181500
 H                  4.82237500    5.09451300    5.55049100
41
[Ni(COD)2] 
 Ni                 5.97728600    1.23706500    2.52039500
 C                  6.64933200    2.84954200    3.78864000
 C                  7.73147600    2.31444600    3.10886500
 C                  8.34151900    2.83626200    1.82316600
 C                  7.30156300    3.34128300    0.79685100
 C                  6.02914600    2.50316900    0.77565200
 C                  4.87747400    2.76191300    1.50159400
 C                  4.67613100    3.87023800    2.51583000
 C                  5.90705200    4.12675300    3.41537200
 C                  7.19461600   -0.51489800    2.34261400
 C                  6.20355100   -0.58070300    1.37673900
 C                  4.92177700   -1.39873300    1.47230400
 C                  3.73004800   -0.59118800    2.03563500
 C                  4.11308400    0.38460900    3.13042700
 C                  5.03504300    0.17344800    4.14318500
 C                  5.79054500   -1.12414000    4.40279900
 C                  7.17174500   -1.16985900    3.70941400
 H                  6.50216400    2.50840700    4.81067400
 H                  8.36219600    1.61906500    3.66093200
 H                  8.90465400    2.01056800    1.37015800
 H                  9.07981000    3.62802000    2.03221900
 H                  7.05260900    4.38896300    0.99225700
 H                  7.75510900    3.32693100   -0.20145200
 H                  5.92353800    1.84058700   -0.08015200
 H                  3.95713000    2.30487600    1.14057000
 H                  3.83262900    3.57932800    3.15462500
 H                  4.37131500    4.80613300    2.01894900
 H                  6.59391700    4.82621500    2.92888300
 H                  5.57571400    4.62807900    4.33265300
 H                  8.17937800   -0.18619300    2.01350400
 H                  6.48335700   -0.27067600    0.37262200
 H                  4.65810900   -1.76751300    0.47380000
 H                  5.09646900   -2.29201100    2.07993600
 H                  3.28763100   -0.00777000    1.21825700
 H                  2.93931800   -1.27769300    2.38081500
 H                  3.41501800    1.20932500    3.26714300
 H                  5.00356400    0.86779400    4.97958200
 H                  5.18040500   -1.97738000    4.09057800
 H                  5.93405900   -1.24352500    5.48337900
 H                  7.89521300   -0.63696100    4.33932100
 H                  7.52965300   -2.21110200    3.65138400
34
PPh3
 P                 -1.74893000    2.25635400    0.02694700
 C                 -0.91782900    3.05609100    1.47552100
 C                 -1.52220000    4.20976500    2.00262000
 C                  0.26365000    2.58443700    2.06850400
 C                 -0.95273000    4.88498600    3.08243000
 H                 -2.44577500    4.58053700    1.56355200
 C                  0.82745400    3.25409100    3.15686900
 H                  0.74477100    1.69237200    1.67917400
 C                  0.22385000    4.40651400    3.66429500
 H                 -1.43149000    5.77844700    3.47477500
 H                  1.74178500    2.87520900    3.60663100
 H                  0.66452000    4.92615800    4.51103900
 C                 -0.88711700    0.61897500   -0.04417700
 C                 -1.43296500   -0.42456800    0.72206500
 C                  0.26304200    0.36344000   -0.80694100
 C                 -0.83631400   -1.68546800    0.74017100
 H                 -2.33209800   -0.24712400    1.30800300
 C                  0.85366900   -0.90223700   -0.79763600
 H                  0.69871500    1.15483500   -1.40919500
 C                  0.30870300   -1.92807300   -0.02266400
 H                 -1.26961700   -2.48005500    1.34208300
 H                  1.74312600   -1.08515400   -1.39534200
 H                  0.77022900   -2.91201900   -0.01668900
 C                 -0.97170800    3.15214800   -1.39506400
 C                 -1.57250800    2.99396300   -2.65528800
 C                  0.16586100    3.96741800   -1.28940900
 C                 -1.04135100    3.61904200   -3.78368200
 H                 -2.46295400    2.37671100   -2.75207900
 C                  0.69071900    4.60248400   -2.41729700
 H                  0.64326200    4.10631900   -0.32422000
 C                  0.09179600    4.42783500   -3.66655400
 H                 -1.51646000    3.48206400   -4.75163300
 H                  1.57121000    5.23248200   -2.31891100
 H                  0.50222100    4.92262100   -4.54287000
52
PCy3
 P                  1.95475800    1.00183700   15.49788000
 C                  1.37680800    2.58647500   14.61788100
 C                  0.76461900    2.45714300   13.20750200
 C                  0.43678900    3.83740300   12.61149100
 C                 -0.50525000    4.63241000   13.52669100
 C                  0.08069500    4.76120500   14.94000300
 C                  0.42486300    3.38651900   15.53601200
 C                  0.99125800   -0.36523300   14.62153800
 C                  1.61739700   -1.75391400   14.86943200
 C                  0.78676400   -2.87363100   14.21877200
 C                 -0.67293400   -2.84812900   14.69277100
 C                 -1.30322700   -1.46979600   14.44967400
 C                 -0.47443200   -0.35652300   15.11004300
 C                  3.70047800    0.77365800   14.81004200
 C                  4.66682800    1.79475400   15.44936900
 C                  6.12643800    1.51070900   15.05551000
 C                  6.30129400    1.47092700   13.53018500
 C                  5.33795800    0.46134500   12.88903000
 C                  3.87962600    0.75780400   13.28030100
 H                  2.29829800    3.18107800   14.51992900
 H                 -0.16310100    1.87191300   13.26066200
 H                  1.43684000    1.91334000   12.53638100
 H                 -0.00780500    3.71848900   11.61464100
 H                  1.37122800    4.40206000   12.47415000
 H                 -1.47326200    4.11223800   13.58364500
 H                 -0.70547400    5.62455200   13.10220800
 H                 -0.61883600    5.29291500   15.59805600
 H                  0.99595800    5.37065000   14.89586700
 H                  0.87459600    3.50527600   16.52895900
 H                 -0.50345000    2.81511900   15.68480600
 H                  0.99178800   -0.18824200   13.53747500
 H                  1.68699100   -1.93445300   15.95259200
 H                  2.64042900   -1.79185300   14.47747300
 H                  1.24267500   -3.84887600   14.43359700
 H                  0.81291500   -2.74822400   13.12596300
 H                 -0.70677600   -3.07412100   15.76893300
 H                 -1.25285800   -3.63103600   14.18744500
 H                 -2.33296000   -1.44650700   14.82925700
 H                 -1.36181600   -1.28322300   13.36688900
 H                 -0.94098500    0.61682700   14.91692000
 H                 -0.48642700   -0.49375000   16.20101900
 H                  3.99448400   -0.21567400   15.19237100
 H                  4.55937700    1.78397100   16.54103700
 H                  4.40330600    2.81027500   15.11788800
 H                  6.42862400    0.54133200   15.47888300
 H                  6.78891400    2.26664400   15.49674200
 H                  7.33966300    1.22841800   13.27038400
 H                  6.09859100    2.47107600   13.11834000
 H                  5.60099700   -0.55364800   13.22245900
 H                  5.44466300    0.47106100   11.79638700
 H                  3.59999000    1.73925600   12.87361200
 H                  3.21118800    0.02152800   12.81760900
52
dppe
 C                  0.46361000   -2.19727700   -0.05080400
 H                  0.59668700   -2.27040100   -1.13669300
 H                  0.30406800   -3.22783500    0.29150600
 C                 -0.79451000   -1.38383600    0.29162800
 H                 -0.89113300   -1.29044200    1.37823700
 H                 -1.68135400   -1.93656200   -0.04411400
 P                  2.14110100   -1.74013300    0.69119800
 P                 -0.87114800    0.37940000   -0.36378200
 C                  1.61319900   -1.05906700    2.33231100
 C                  1.59560700   -1.96272100    3.40723600
 C                  1.17273400    0.25721200    2.55771600
 C                  1.13100100   -1.57400000    4.66605100
 H                  1.95095200   -2.97983900    3.25723000
 C                  0.71937500    0.64930900    3.81852800
 H                  1.17595900    0.97418200    1.74389000
 C                  0.69126700   -0.26588700    4.87464800
 H                  1.12160200   -2.29028000    5.48350700
 H                  0.38374600    1.67177100    3.97348100
 H                  0.33530000    0.04131400    5.85452600
 C                  2.67752400   -0.24811800   -0.25722600
 C                  3.50988200    0.70891300    0.35184500
 C                  2.42523100   -0.12149700   -1.63291700
 C                  4.03494900    1.77383100   -0.37974300
 H                  3.73924800    0.62905800    1.41094900
 C                  2.95274900    0.94279600   -2.36573000
 H                  1.79861700   -0.84155000   -2.14893400
 C                  3.75533100    1.89909100   -1.74267300
 H                  4.66405000    2.50764100    0.11774800
 H                  2.72218900    1.02416800   -3.42465200
 H                  4.16349500    2.72954700   -2.31243000
 C                 -1.03697800    0.10623700   -2.18583200
 C                 -1.65165700   -1.01150600   -2.77416900
 C                 -0.47751000    1.08029300   -3.02875900
 C                 -1.69944000   -1.15346200   -4.16226100
 H                 -2.10395300   -1.77685400   -2.15013200
 C                 -0.53228700    0.94629700   -4.41742900
 H                  0.02277400    1.93833000   -2.58798600
 C                 -1.13994300   -0.17439000   -4.98720000
 H                 -2.17574800   -2.02714100   -4.59984600
 H                 -0.09429800    1.71197000   -5.05258800
 H                 -1.17659500   -0.28606400   -6.06764900
 C                 -2.60738300    0.74445700    0.16889500
 C                 -2.83097800    0.89596800    1.55013200
 C                 -3.68724800    0.92496400   -0.70771300
 C                 -4.10234200    1.19257000    2.03958700
 H                 -2.00397400    0.78098400    2.24873300
 C                 -4.95810000    1.23551100   -0.21635200
 H                 -3.53974800    0.82032000   -1.77826700
 C                 -5.17193200    1.36506100    1.15651300
 H                 -4.25708300    1.29638500    3.11066400
 H                 -5.78325900    1.37201600   -0.91107600
 H                 -6.16192100    1.60318600    1.53645500
74
XantPhos
 C                 -3.02416100    0.28116300    0.10238600
 C                 -1.71022300    0.38124100    0.57211800
 C                 -1.40709100    1.45037700    1.42174000
 C                 -2.33456200    2.44205300    1.77618600
 C                 -3.63309600    2.31722200    1.26284100
 C                 -3.97803400    1.23860600    0.44784000
 H                 -3.30680200   -0.54041600   -0.54682000
 H                 -4.37904100    3.06535100    1.50938100
 H                 -4.99220400    1.15212300    0.06767500
 O                 -0.12958800    1.58370600    1.93802900
 C                 -0.55906000   -0.53255900    0.14780300
 C                 -1.05206900   -1.87998500   -0.39958800
 H                 -1.68886100   -1.73121700   -1.27675600
 H                 -0.20947000   -2.49703000   -0.72602700
 H                 -1.62065800   -2.43656700    0.35283800
 C                  0.23975400    0.20156300   -0.96827800
 H                  0.59755900    1.17476300   -0.61640800
 H                  1.10689700   -0.39660700   -1.27138900
 H                 -0.39870500    0.36799300   -1.84368200
 C                  0.36945800   -0.69794700    1.35325100
 C                  1.08937100   -1.85846000    1.64986700
 C                  0.58728900    0.42394300    2.16426600
 C                  2.01334700   -1.87663300    2.69542700
 H                  0.93996800   -2.75494800    1.05794000
 C                  1.53393800    0.45451500    3.20010400
 C                  2.24576500   -0.72781200    3.45012500
 H                  2.56655100   -2.78633400    2.91192200
 H                  2.97907100   -0.75252000    4.24849200
 P                  1.71778200    2.01954000    4.18358300
 P                 -1.80866400    3.75534300    2.97206800
 C                 -3.24713100    4.91998800    2.84542800
 C                 -3.40872500    5.87592200    1.83001100
 C                 -4.23441500    4.82184500    3.83930700
 C                 -4.53013800    6.70645400    1.80855600
 H                 -2.65313800    5.97388800    1.05647400
 C                 -5.36279100    5.64415000    3.81217400
 H                 -4.11621700    4.09620700    4.64094900
 C                 -5.51156000    6.59055200    2.79653500
 H                 -4.63904500    7.44440900    1.01764000
 H                 -6.11880100    5.55161500    4.58770100
 H                 -6.38435200    7.23808200    2.77729800
 C                 -0.51533400    4.64244200    1.99169400
 C                  0.38874400    5.44440600    2.70319400
 C                 -0.38764400    4.55829400    0.59602400
 C                  1.38546200    6.15841700    2.03777900
 H                  0.32250900    5.49498500    3.78715200
 C                  0.61537700    5.26439400   -0.06887600
 H                 -1.07190900    3.93433300    0.02817000
 C                  1.50283600    6.06763100    0.65058300
 H                  2.08935500    6.75933400    2.60522500
 H                  0.70578200    5.18416600   -1.14946500
 H                  2.29299900    6.60641800    0.13513900
 C                  2.90610900    2.98564400    3.13781000
 C                  3.62823300    4.02750900    3.74744400
 C                  3.06004300    2.78686400    1.75894200
 C                  4.50121000    4.82302500    3.00717400
 H                  3.52149700    4.20454300    4.81499400
 C                  3.92259800    3.59489500    1.01510500
 H                  2.51266800    1.99609200    1.25730100
 C                  4.65234100    4.60936600    1.63469200
 H                  5.06168600    5.61206800    3.50258000
 H                  4.02467800    3.42495200   -0.05364900
 H                  5.32864100    5.23151000    1.05434700
 C                  2.82714700    1.44909300    5.55397600
 C                  2.21728400    1.17304600    6.78780400
 C                  4.21621800    1.26936400    5.43573500
 C                  2.96984000    0.71866400    7.87302600
 H                  1.14544200    1.32003200    6.89834700
 C                  4.97033300    0.82355100    6.52180200
 H                  4.70709500    1.48360400    4.49115600
 C                  4.34871300    0.54481200    7.74231100
 H                  2.48066200    0.50933100    8.82078800
 H                  6.04400100    0.69070100    6.41473900
 H                  4.93779400    0.19841200    8.58750000
80
[NiCl(2-py)(PPh3)2]
 Ni                 0.05098100   -1.11453200   -0.56331000
 P                  0.00622000    1.12616600   -0.28458500
 P                  0.17165800   -3.35226100   -0.25862000
 Cl                 2.30452600   -1.00940900   -0.99224100
 C                 -1.80691000   -1.18390700   -0.21423100
 C                 -2.71856700   -1.45332400   -1.25449600
 C                 -4.08375200   -1.46296700   -0.99130000
 H                 -2.34291900   -1.66496600   -2.25217300
 C                 -3.55645100   -0.96108200    1.28576200
 C                 -4.52063100   -1.20596900    0.31183300
 H                 -4.79871800   -1.67076800   -1.78429800
 H                 -3.84897700   -0.75686600    2.31498800
 H                 -5.57649800   -1.19746400    0.56604900
 N                 -2.23692600   -0.95145400    1.03817500
 C                  0.98649100    1.34690100    1.24959400
 C                  2.16297400    2.10190700    1.30954000
 C                  0.56496900    0.61892500    2.37717300
 C                  2.90602500    2.14138200    2.49167300
 H                  2.50833700    2.64371800    0.43527400
 C                  1.30940100    0.66862700    3.55509000
 H                 -0.33547500    0.01025200    2.31513800
 C                  2.48148700    1.42872500    3.61462100
 H                  3.82217100    2.72461100    2.53034900
 H                  0.98002800    0.10098800    4.42133100
 H                  3.06462300    1.46043800    4.53138900
 C                 -1.59612500    1.96900500    0.05406000
 C                 -2.58050200    1.91132200   -0.94488300
 C                 -1.87424600    2.64769100    1.24648500
 C                 -3.82190800    2.51158300   -0.75026100
 H                 -2.38092500    1.37703900   -1.86897900
 C                 -3.11929600    3.25246300    1.43850400
 H                 -1.12673900    2.69895800    2.03090900
 C                 -4.09552300    3.18348600    0.44470300
 H                 -4.57868900    2.44832200   -1.52742800
 H                 -3.32389400    3.77472800    2.36951000
 H                 -5.06580400    3.64815700    0.59895400
 C                  0.72184800    2.22469100   -1.56787000
 C                  0.69046900    3.61994500   -1.40341600
 C                  1.25240800    1.68099700   -2.74495500
 C                  1.20078800    4.45607600   -2.39516200
 H                  0.25858800    4.04976800   -0.50373200
 C                  1.75322100    2.52307100   -3.74021700
 H                  1.29529000    0.60421700   -2.86129900
 C                  1.73232500    3.90764900   -3.56625600
 H                  1.17733800    5.53386100   -2.25780900
 H                  2.16574600    2.09318400   -4.64894200
 H                  2.12603200    4.56027400   -4.34115100
 C                  1.22421600   -4.24025200   -1.47059700
 C                  1.86136900   -5.45178900   -1.17313000
 C                  1.32288800   -3.70706100   -2.76334100
 C                  2.58262000   -6.12414400   -2.16078400
 H                  1.80501100   -5.86598700   -0.17117100
 C                  2.03391600   -4.38699100   -3.75198700
 H                  0.86536400   -2.74571200   -2.97602800
 C                  2.66525000   -5.59619200   -3.45142300
 H                  3.08160000   -7.05934100   -1.92101000
 H                  2.10932400   -3.96415400   -4.75008300
 H                  3.22810700   -6.12155400   -4.21847500
 C                  0.86316400   -3.70566600    1.40865200
 C                  0.62169600   -4.92169300    2.07035300
 C                  1.64753000   -2.72685900    2.03808600
 C                  1.16365900   -5.15526500    3.33456300
 H                 -0.00353100   -5.67887000    1.60676200
 C                  2.18140500   -2.96316200    3.30550100
 H                  1.84481100   -1.78721100    1.53505400
 C                  1.94353500   -4.17565800    3.95501700
 H                  0.97060600   -6.09956200    3.83680500
 H                  2.77783700   -2.18967500    3.78126500
 H                  2.35904600   -4.35721100    4.94289000
 C                 -1.39685900   -4.31718700   -0.29456100
 C                 -2.30153900   -4.20281900    0.77429200
 C                 -1.76378800   -5.06986600   -1.41878700
 C                 -3.54659700   -4.82432600    0.71507200
 H                 -2.03788100   -3.60936200    1.64289400
 C                 -3.01365800   -5.69115600   -1.47480700
 H                 -1.07657000   -5.17365700   -2.25246200
 C                 -3.90800500   -5.56905700   -0.41092500
 H                 -4.23857500   -4.71789700    1.54590300
 H                 -3.28423200   -6.27332400   -2.35185800
 H                 -4.88110200   -6.05081400   -0.45749600
116
[NiCl(2-py)(PCy3)2]
 Ni                 0.15665100   -1.07122900   -0.21791400
 P                  0.04289500    1.25674000   -0.05975500
 P                  0.09525200   -3.41454100   -0.15585000
 Cl                 2.44920400   -1.01761400   -0.42312800
 C                 -1.71620200   -1.08567600   -0.19501300
 C                 -2.42955000   -1.13102300   -1.41641900
 C                 -3.82073300   -1.14326000   -1.41452900
 H                 -1.87563900   -1.15665900   -2.35158000
 C                 -3.72225400   -1.05648500    0.97329200
 C                 -4.49252700   -1.10409700   -0.18734200
 H                 -4.37693300   -1.17952400   -2.34876300
 H                 -4.20293900   -1.02520200    1.95050900
 H                 -5.57689000   -1.10950200   -0.13161200
 N                 -2.37813700   -1.04920000    0.98080200
 C                  1.68665100   -4.10174500   -0.85771500
 C                  2.14489200   -5.54317300   -0.55642100
 C                  1.75465300   -3.76689000   -2.36623400
 H                  2.41196800   -3.43677200   -0.37753400
 C                  3.55225400   -5.78029400   -1.13698800
 H                  1.45675600   -6.28602300   -0.97183800
 H                  2.17478600   -5.70955400    0.52444600
 C                  3.16133900   -4.03099300   -2.92142600
 H                  1.02711600   -4.36803100   -2.92889700
 H                  1.49265000   -2.71301900   -2.50965500
 C                  3.61082400   -5.47168900   -2.63967800
 H                  3.85950700   -6.81655500   -0.94436400
 H                  4.26941700   -5.13377400   -0.61073400
 H                  3.18178100   -3.82592200   -3.99964700
 H                  3.85898900   -3.32663700   -2.44841600
 H                  4.62625600   -5.63821300   -3.02146200
 H                  2.95257100   -6.17063600   -3.17853500
 C                 -1.35101700   -4.29894800   -0.99932400
 C                 -1.09663000   -5.73431200   -1.51083900
 C                 -2.65235600   -4.29046200   -0.16362900
 H                 -1.53278600   -3.66481700   -1.87904900
 C                 -2.29270100   -6.24650500   -2.33398600
 H                 -0.92528700   -6.40559200   -0.65865200
 H                 -0.20055800   -5.77874000   -2.13196000
 C                 -3.84694900   -4.77644300   -0.99756300
 H                 -2.53637900   -4.95768900    0.69878500
 H                 -2.86241700   -3.30350100    0.23671700
 C                 -3.60598400   -6.18912700   -1.54342700
 H                 -2.09223000   -7.27053500   -2.67457500
 H                 -2.38880300   -5.62799100   -3.23901100
 H                 -4.75780800   -4.74650400   -0.38605400
 H                 -4.00714500   -4.07857700   -1.83167300
 H                 -4.44553200   -6.51168200   -2.17246000
 H                 -3.55168400   -6.89593200   -0.70192000
 C                 -0.00998800   -3.79701200    1.67008400
 C                 -0.14768100   -5.26451900    2.12786500
 C                  1.15521000   -3.11587000    2.42231400
 H                 -0.93076200   -3.26221900    1.94895600
 C                 -0.38450400   -5.32913200    3.64702700
 H                  0.76885400   -5.81616200    1.89176900
 H                 -0.96001100   -5.77401800    1.60192100
 C                  0.94288900   -3.19048600    3.94173500
 H                  2.10100500   -3.60977800    2.15725200
 H                  1.25538700   -2.07432600    2.10218600
 C                  0.75046100   -4.63800600    4.41744000
 H                 -0.48143600   -6.37535500    3.96484500
 H                 -1.33928800   -4.83649900    3.88354100
 H                  1.79307400   -2.72750500    4.45866700
 H                  0.05278100   -2.59991200    4.20402200
 H                  0.55082900   -4.66414900    5.49629300
 H                  1.68420600   -5.19708800    4.25541700
 C                  1.63900200    1.87934800    0.69919500
 C                  2.02777900    3.37270200    0.70088000
 C                  1.79448200    1.25438600    2.10633700
 H                  2.36571200    1.36383200    0.06258200
 C                  3.46558900    3.53608500    1.23067300
 H                  1.35246400    3.96551600    1.32460100
 H                  1.97150700    3.78864100   -0.30817900
 C                  3.22436300    1.44335000    2.63212500
 H                  1.08563800    1.71325500    2.80955900
 H                  1.55688100    0.18732900    2.05691000
 C                  3.63045600    2.92386700    2.62886100
 H                  3.73314800    4.60082700    1.24379200
 H                  4.16182600    3.04247400    0.53719100
 H                  3.30805400    1.02446600    3.64339000
 H                  3.90769000    0.87027200    1.99070000
 H                  4.66596200    3.03850700    2.97413000
 H                  2.99745400    3.47581300    3.34059900
 C                 -1.41513000    1.96535000    0.91659000
 C                 -1.16196200    3.27087100    1.70030700
 C                 -2.69947400    2.12452400    0.06844800
 H                 -1.61147600    1.16586900    1.64382200
 C                 -2.37393000    3.63933000    2.57440700
 H                 -0.95750500    4.09281200    1.00065500
 H                 -0.28429500    3.17584400    2.34245300
 C                 -3.90783200    2.47958800    0.94921000
 H                 -2.55826700    2.92877100   -0.66499800
 H                 -2.91558500    1.21875500   -0.49657900
 C                 -3.65929700    3.76437600    1.74766400
 H                 -2.16782100    4.57380700    3.11221000
 H                 -2.51008800    2.85925700    3.33799600
 H                 -4.80255100    2.57860300    0.32100600
 H                 -4.10081100    1.64927100    1.64179400
 H                 -4.51422300    3.98797000    2.39857400
 H                 -3.56122700    4.61115300    1.05168800
 C                 -0.14208000    1.88285300   -1.81395800
 C                 -0.15738700    3.40557100   -2.05920000
 C                  0.86344300    1.20116700   -2.76636100
 H                 -1.13794700    1.49383700   -2.07456500
 C                 -0.53214500    3.71002200   -3.51956500
 H                  0.83971900    3.81618500   -1.86656400
 H                 -0.84348000    3.91527400   -1.37503200
 C                  0.52589300    1.51924300   -4.23184900
 H                  1.88148600    1.54187400   -2.53390200
 H                  0.86703500    0.11892200   -2.60178700
 C                  0.44608000    3.03117900   -4.49007000
 H                 -0.54409200    4.79512400   -3.68421400
 H                 -1.55322100    3.34926900   -3.71471900
 H                  1.27012400    1.05720500   -4.89268900
 H                 -0.44377000    1.06088400   -4.48023700
 H                  0.15270800    3.22735300   -5.52922400
 H                  1.44501000    3.47199000   -4.35548100 
64
[NiCl(2-py)(dppe)]
 C                  0.88479100    0.46808800   -0.32361900
 H                  1.33687800   -0.52536300   -0.41817700
 H                 -0.19065200    0.37622600   -0.50844600
 C                  1.18940600    1.04557400    1.06687000
 H                  0.70762300    2.02245000    1.19049700
 H                  0.81769500    0.39703500    1.86610700
 P                  3.02784400    1.35686000    1.16769100
 P                  1.66818100    1.60804400   -1.58452500
 Ni                 3.64309700    2.21099800   -0.87040100
 Cl                 5.70824600    2.82097300   -0.22452700
 C                  3.98038500    2.89463200   -2.62544800
 C                  4.77083800    2.16285500   -3.53318300
 C                  3.72241100    4.59371400   -4.17161500
 C                  5.01816000    2.68310500   -4.79796300
 H                  5.18135200    1.20437800   -3.23118600
 C                  4.48105700    3.93172300   -5.13263800
 H                  3.28791900    5.57037000   -4.38296000
 H                  5.62160400    2.13060100   -5.51502300
 H                  4.64844600    4.37878600   -6.10859500
 N                  3.46498900    4.08690200   -2.95272900
 C                  1.46421700    0.78608100   -3.20580900
 C                  1.48130500    1.57837100   -4.36643400
 C                  1.38381800   -0.60831700   -3.33028600
 C                  1.40665800    0.98326300   -5.62380300
 H                  1.56668700    2.65699800   -4.28449700
 C                  1.30795300   -1.19990800   -4.59306000
 H                  1.38198200   -1.24448300   -2.45073100
 C                  1.31809700   -0.40633400   -5.74103900
 H                  1.42725400    1.60749400   -6.51264700
 H                  1.24167200   -2.28129400   -4.67645100
 H                  1.26185400   -0.86859400   -6.72282500
 C                  0.48613600    3.00655000   -1.61022800
 C                  0.87645100    4.24119500   -1.07310200
 C                 -0.81875500    2.84359100   -2.10133700
 C                 -0.03736800    5.29528400   -1.01214700
 H                  1.89864600    4.37807700   -0.73700900
 C                 -1.72608600    3.90036900   -2.04362400
 H                 -1.11931100    1.89542200   -2.54030100
 C                 -1.33605200    5.12625500   -1.49493500
 H                  0.27199500    6.25094400   -0.59836300
 H                 -2.73415900    3.77011500   -2.42800000
 H                 -2.04386800    5.94983000   -1.45141200
 C                  3.23401400    2.34783600    2.68812400
 C                  2.94133800    1.83662000    3.96173500
 C                  3.66156700    3.67660600    2.55201400
 C                  3.05851600    2.65265400    5.08600100
 H                  2.63712800    0.79958000    4.07743700
 C                  3.77510200    4.49004800    3.68145300
 H                  3.93490800    4.04963100    1.56971000
 C                  3.47168700    3.98131700    4.94546400
 H                  2.83317900    2.25273200    6.07109600
 H                  4.11349600    5.51666900    3.57217900
 H                  3.56572600    4.61470900    5.82365400
 C                  3.75597800   -0.29563200    1.49794700
 C                  3.08184300   -1.32153300    2.17963700
 C                  5.05841200   -0.52786600    1.02319900
 C                  3.70017100   -2.55521200    2.38939300
 H                  2.07219600   -1.17057000    2.55084200
 C                  5.67368200   -1.76155000    1.24044300
 H                  5.57918900    0.26476100    0.49243000
 C                  4.99756200   -2.77631500    1.92136900
 H                  3.16839200   -3.34231700    2.91755000
 H                  6.68218100   -1.92885800    0.87230400
 H                  5.47741700   -3.73760900    2.08491900
86
[NiCl(2-py)(XantPhos)]
 C                 -2.70094700    0.37796800   -0.27684000
 C                 -1.79031100    0.14423300    0.75551100
 C                 -1.57944800    1.17061000    1.68663000
 C                 -2.25172800    2.39964700    1.62150000
 C                 -3.18621500    2.57839000    0.59134700
 C                 -3.40143600    1.58354300   -0.35775100
 H                 -2.88407500   -0.38912900   -1.02134200
 H                 -3.72963800    3.51555500    0.52261100
 H                 -4.11839900    1.74167200   -1.15820100
 O                 -0.69306900    0.95714300    2.72410400
 C                 -1.06506100   -1.18415400    0.99190400
 C                 -1.84390500   -1.96817500    2.08715000
 H                 -2.86121100   -2.18811900    1.74371900
 H                 -1.33432700   -2.91236300    2.31089500
 H                 -1.91143300   -1.38679500    3.01144500
 C                 -1.00059900   -2.04434200   -0.27925500
 H                 -0.45994100   -1.53490900   -1.08393700
 H                 -0.50512700   -2.99837500   -0.07609800
 H                 -2.00674300   -2.28634100   -0.63429300
 C                  0.32720900   -0.86051900    1.54269800
 C                  1.47862900   -1.60409800    1.27607100
 C                  0.43473200    0.21312800    2.43720300
 C                  2.68843000   -1.30593200    1.90701000
 H                  1.43688200   -2.43656900    0.58216600
 C                  1.63843500    0.54919200    3.07339300
 C                  2.76159500   -0.24679900    2.80701000
 H                  3.57033600   -1.90517200    1.69983300
 H                  3.70454000   -0.01634700    3.29281200
 P                  1.72659300    1.96543000    4.25329100
 P                 -1.94433600    3.72275400    2.87078200
 C                 -3.50461700    3.64044600    3.84268800
 C                 -4.68415200    4.27260600    3.41919800
 C                 -3.53436000    2.82155000    4.98020200
 C                 -5.87159800    4.09411000    4.12923500
 H                 -4.67615900    4.91192600    2.54168000
 C                 -4.72632000    2.63905000    5.68229800
 H                 -2.61937200    2.35576500    5.32685500
 C                 -5.89523700    3.27548700    5.26099800
 H                 -6.77776300    4.59404000    3.79715000
 H                 -4.73606700    2.00890300    6.56746200
 H                 -6.82080200    3.13846600    5.81404300
 C                 -2.03593600    5.30174000    1.94340900
 C                 -2.37853000    6.47103500    2.64289900
 C                 -1.58829700    5.40438200    0.61781900
 C                 -2.30483300    7.71426300    2.01482500
 H                 -2.70136800    6.40778300    3.67827500
 C                 -1.51473000    6.65057100   -0.00502200
 H                 -1.28022700    4.51548500    0.07788500
 C                 -1.87617900    7.80717600    0.68818200
 H                 -2.57886800    8.61040500    2.56493700
 H                 -1.16429200    6.71485100   -1.03165200
 H                 -1.81727600    8.77685100    0.20104600
 C                  3.38315100    2.70932000    4.00150800
 C                  3.97533800    3.40968700    5.06572700
 C                  3.97863700    2.76301900    2.73221900
 C                  5.15853100    4.12156000    4.86826100
 H                  3.51009200    3.39811500    6.04731400
 C                  5.16118700    3.47772500    2.53996100
 H                  3.51157900    2.26195900    1.89106300
 C                  5.75675100    4.15441500    3.60601700
 H                  5.60992600    4.65360300    5.70130000
 H                  5.61023400    3.51146900    1.55095800
 H                  6.67762800    4.71099700    3.45356800
 C                  1.83659800    1.06347800    5.85349000
 C                  0.64829400    0.80104000    6.54936300
 C                  3.04528900    0.53376900    6.33189900
 C                  0.67042000    0.02145500    7.70649200
 H                 -0.28190200    1.23238100    6.19870700
 C                  3.06387000   -0.23770800    7.49394300
 H                  3.97394800    0.72980800    5.80462700
 C                  1.87613100   -0.49677300    8.18237400
 H                 -0.25538100   -0.16862300    8.24265000
 H                  4.00615400   -0.63686600    7.86016700
 H                  1.89235000   -1.09693600    9.08838100
 Ni                 0.02862000    3.37973000    3.87737000
 Cl                -0.51905500    3.91602100    6.01475400
 C                  0.82669800    3.69043900    2.15245800
 C                  1.45702100    4.95592300    2.09173600
 C                  1.44253400    3.25997500   -0.03755600
 C                  2.08801300    5.35362000    0.91961100
 H                  1.44330200    5.60797100    2.96115900
 C                  2.08454600    4.48649400   -0.17912100
 H                  1.41049600    2.54835000   -0.86206100
 H                  2.57614900    6.32336800    0.85914200
 H                  2.56504700    4.75458300   -1.11574400
 N                  0.83085100    2.87155300    1.09425500
92
PPh3 dimer
 Ni                 5.78421900    4.27409800    3.15841700
 Ni                 4.46114400    1.81739700    4.79978600
 Cl                 6.19496400    6.44680200    3.81184200
 Cl                 2.72188300    0.41554500    4.22889700
 P                  4.30034600    4.91504700    1.59175900
 P                  3.32165300    2.69963500    6.52902800
 N                  5.43601500    1.44391900    3.11571000
 N                  6.74341800    3.52545400    4.72209800
 C                  5.90639700    2.51372500    2.43009500
 C                  6.56515300    2.29210600    1.20640200
 H                  6.91978900    3.14867500    0.64129000
 C                  6.73736400    1.00409900    0.71439500
 H                  7.25100100    0.83907900   -0.22957200
 C                  6.22673800   -0.07410300    1.44305600
 H                  6.32180800   -1.09669900    1.09283800
 C                  5.57376600    0.19022100    2.63645000
 H                  5.11789400   -0.59012700    3.23432000
 C                  6.11257500    2.54865000    5.41757300
 C                  6.74227300    2.02255300    6.56091500
 H                  6.22764000    1.25886400    7.13605800
 C                  7.98788500    2.48772800    6.96439000
 H                  8.47127500    2.07414400    7.84609800
 C                  8.60229100    3.50576000    6.22927600
 H                  9.56694000    3.91337300    6.51334800
 C                  7.94107400    4.00421300    5.11809200
 H                  8.33664600    4.81968400    4.52416800
 C                  5.01533000    6.09409600    0.38132400
 C                  6.41085500    6.20421000    0.30182300
 H                  7.03001100    5.65939200    1.00803500
 C                  6.99773500    7.04313200   -0.64618500
 H                  8.07992300    7.12717900   -0.69483300
 C                  6.19557900    7.78586900   -1.51460600
 H                  6.65236200    8.44422900   -2.24874300
 C                  4.80381300    7.69316900   -1.42982400
 H                  4.17622500    8.27967000   -2.09543500
 C                  4.21435300    6.85241200   -0.48543000
 H                  3.13225500    6.79321100   -0.41785300
 C                  3.62328400    3.53837000    0.58051300
 C                  3.74009600    3.46026500   -0.81212500
 H                  4.21639500    4.26146200   -1.36816600
 C                  3.24765000    2.34150000   -1.49167100
 H                  3.34303700    2.28695400   -2.57310800
 C                  2.64353500    1.29854000   -0.78796800
 H                  2.27161800    0.42711600   -1.32057400
 C                  2.52507300    1.37270900    0.60384900
 H                  2.07938500    0.56541500    1.17725100
 C                  3.00942000    2.48743900    1.28113900
 H                  2.93932100    2.51289400    2.36346300
 C                  2.76306600    1.42979900    7.72981400
 C                  1.79178300    1.70029500    8.70512000
 H                  1.30526700    2.67056900    8.73391600
 C                  1.43933800    0.72137300    9.63447100
 H                  0.68365300    0.93778400   10.38479900
 C                  2.05064800   -0.53466300    9.59598200
 H                  1.77176700   -1.29682700   10.31873800
 C                  3.00904500   -0.81374600    8.61983200
 H                  3.47247600   -1.79539900    8.57344600
 C                  3.36085800    0.16224100    7.68676300
 H                  4.07272500   -0.06534600    6.89911200
 C                  4.27408600    3.91624000    7.52323000
 C                  4.52781900    3.77928400    8.89290500
 H                  4.11914300    2.93888400    9.44490000
 C                  5.31773400    4.72542900    9.55378100
 H                  5.51192000    4.61205300   10.61727400
 C                  5.85917800    5.80463500    8.85370600
 H                  6.48059700    6.53124100    9.37067400
 C                  5.60778800    5.94507800    7.48483800
 H                  6.03489200    6.76308600    6.91248400
 C                  4.81757900    5.00784800    6.82673700
 H                  4.66060200    5.11365000    5.75846400
 C                  1.81287700    3.65973700    6.08561000
 C                  1.35899400    4.68968800    6.92799600
 C                  1.07369100    3.33718700    4.93792700
 C                  0.16682800    5.35635600    6.64529100
 H                  1.93725300    4.97376900    7.80172400
 C                 -0.11233700    4.01504300    4.65622300
 H                  1.41523800    2.54281500    4.28535600
 C                 -0.57353000    5.01603700    5.51174600
 H                 -0.17790700    6.14564100    7.30824100
 H                 -0.66880500    3.76487600    3.75792900
 H                 -1.49794100    5.54142900    5.28737900
 C                  2.76805400    5.72115300    2.22175800
 C                  1.57602400    5.64729800    1.48015300
 C                  2.78937100    6.46155200    3.41299400
 C                  0.43917100    6.33512200    1.90454200
 H                  1.53392100    5.05058600    0.57424100
 C                  1.64581800    7.13880700    3.83627300
 H                  3.70458900    6.52499400    3.98912200
 C                  0.47425400    7.08687600    3.08033500
 H                 -0.47434200    6.27687200    1.31852700
 H                  1.67141200    7.69836900    4.76655300
 H                 -0.41396000    7.61618200    3.41476200
128
dimer PCy3
 Ni                 5.83295800    4.29078200    3.39912900
 Ni                 4.61553600    1.50139900    4.57383000
 Cl                 6.32464000    6.23094700    4.51535800
 Cl                 2.99920300    0.01634000    3.89026800
 P                  4.29789700    5.32711300    2.02137100
 P                  3.38071100    2.34913800    6.27846800
 N                  5.54931400    1.48987500    2.80075800
 N                  6.86384400    3.25010500    4.73081100
 C                  6.04634200    2.67756900    2.36314900
 C                  6.89774800    2.65837800    1.24328100
 H                  7.33963600    3.58740900    0.90755900
 C                  7.18110000    1.47104900    0.57301000
 H                  7.84871600    1.47129200   -0.28552000
 C                  6.58826100    0.28513400    1.01123600
 H                  6.75913700   -0.66177400    0.50952700
 C                  5.78119100    0.33895100    2.13914700
 H                  5.28987700   -0.53664800    2.54856300
 C                  6.30217000    2.10602700    5.18975000
 C                  7.08076700    1.25255300    5.99748900
 H                  6.63815000    0.33135600    6.35964400
 C                  8.38818900    1.58500200    6.33203600
 H                  8.98742600    0.91641500    6.94557800
 C                  8.91727300    2.79725900    5.87698900
 H                  9.92566300    3.11092200    6.12640300
 C                  8.12085600    3.60130900    5.07712100
 H                  8.45851400    4.55713800    4.69439600
 C                  4.15739100    3.93989700    6.95948600
 C                  3.29894100    5.01920000    7.66209700
 C                  5.35086700    3.60672300    7.89158400
 H                  4.57924200    4.38426500    6.04678900
 C                  4.14579500    6.27487100    7.95351100
 H                  2.89518000    4.62003800    8.60158900
 H                  2.44863200    5.32133900    7.05729500
 C                  6.21030400    4.85297200    8.15585600
 H                  4.96510800    3.23171900    8.84867100
 H                  5.97459400    2.81983900    7.47406200
 C                  5.37854300    5.96221900    8.80927300
 H                  3.51454800    7.02718500    8.44473500
 H                  4.47793200    6.70556000    6.99956300
 H                  7.06100200    4.57896900    8.79364300
 H                  6.61806300    5.21255100    7.20314800
 H                  5.98367100    6.86681900    8.94831500
 H                  5.05621000    5.63627200    9.81035900
 C                  3.03303600    1.17142700    7.68918200
 C                  4.24849700    0.29630200    8.05778800
 C                  2.38248800    1.80042900    8.93729400
 H                  2.30557600    0.48397000    7.24439200
 C                  3.84913900   -0.77604400    9.08480300
 H                  5.05749600    0.91054000    8.46966000
 H                  4.63056200   -0.17818800    7.14687500
 C                  1.98883000    0.71189100    9.94970600
 H                  3.08833700    2.48932800    9.41580500
 H                  1.50493000    2.39574500    8.65782800
 C                  3.19922000   -0.15403400   10.33002100
 H                  4.72973200   -1.36700000    9.36730700
 H                  3.13873500   -1.47269200    8.61614600
 H                  1.55112600    1.17421200   10.84362200
 H                  1.20900300    0.07374100    9.50870000
 H                  2.89929600   -0.93883200   11.03572200
 H                  3.93975800    0.47230300   10.84985000
 C                  1.68329700    2.64794000    5.44136400
 C                  0.61640900    1.58632200    5.78860200
 C                  1.06913300    4.05346400    5.51563900
 H                  1.95032800    2.46936400    4.39746800
 C                 -0.59357600    1.71342200    4.84791700
 H                  0.28352200    1.71401200    6.82839800
 H                  1.03204000    0.58286800    5.68114400
 C                 -0.14574400    4.17855500    4.57902800
 H                  0.74548000    4.27323600    6.54099600
 H                  1.81431400    4.80276800    5.24341000
 C                 -1.20766400    3.11788800    4.89120600
 H                 -1.34365500    0.95795000    5.11389300
 H                 -0.26402600    1.48475300    3.82456400
 H                 -0.56824400    5.18859200    4.66121800
 H                  0.18356500    4.06125500    3.53656000
 H                 -2.04533800    3.19574400    4.18664000
 H                 -1.61902300    3.30438400    5.89461100
 C                  2.84401600    6.23373500    2.85231000
 C                  3.17417600    6.98370900    4.15805100
 C                  2.04428500    7.13353300    1.87608300
 H                  2.18041000    5.40371900    3.12388300
 C                  1.92785100    7.62303500    4.79485600
 H                  3.92245600    7.75928200    3.97333400
 H                  3.64385400    6.29644000    4.86388100
 C                  0.79190900    7.71518500    2.55277700
 H                  2.66728800    7.96539600    1.53095900
 H                  1.74535800    6.57796000    0.98103600
 C                  1.16452800    8.51359900    3.80793900
 H                  2.23507800    8.19539500    5.67916000
 H                  1.24798200    6.83885000    5.15332500
 H                  0.25016200    8.34652900    1.83689500
 H                  0.11312600    6.89515400    2.82962300
 H                  0.26527400    8.92843500    4.28062400
 H                  1.79455600    9.36799400    3.51921300
 C                  5.10002400    6.58675800    0.87286100
 C                  5.41744800    7.94569500    1.53911300
 C                  6.40428500    6.02080900    0.27032500
 H                  4.37650700    6.75291600    0.05997800
 C                  6.02747200    8.92775500    0.52524400
 H                  6.11602900    7.77968500    2.36537800
 H                  4.52334700    8.39353800    1.97723100
 C                  7.03543100    6.99297000   -0.73875100
 H                  7.10568300    5.84070900    1.09768000
 H                  6.22867600    5.05874300   -0.21515700
 C                  7.30634100    8.36326500   -0.10591100
 H                  6.23650800    9.88250300    1.02399100
 H                  5.29325500    9.13973700   -0.26722000
 H                  7.96331600    6.56057400   -1.13500000
 H                  6.35414000    7.11379700   -1.59445100
 H                  7.70891000    9.05894500   -0.85305000
 H                  8.07320100    8.25394300    0.67462200
 C                  3.27103400    4.19676500    0.90718600
 C                  3.96600400    3.65517100   -0.35686500
 C                  2.67753900    3.05331900    1.75644000
 H                  2.43700700    4.81922400    0.55715700
 C                  3.02969200    2.72891000   -1.15284100
 H                  4.86149100    3.09250100   -0.08049900
 H                  4.28692800    4.48540400   -0.99718300
 C                  1.77051400    2.11999600    0.94485900
 H                  3.47862300    2.45916000    2.19741500
 H                  2.10851700    3.46462700    2.59508500
 C                  2.50802900    1.57624300   -0.28453100
 H                  3.56320000    2.34291400   -2.03105800
 H                  2.17646300    3.31122000   -1.53283200
 H                  1.44668700    1.29908000    1.59460400
 H                  0.87025100    2.66403000    0.61954500
 H                  1.85004000    0.92262400   -0.87077500
 H                  3.35512900    0.96027100    0.05095500
76
dimer dppe
 Ni                 6.21512900    3.80168300    2.89374900
 Ni                 5.10452400    1.66562400    4.99854800
 Cl                 6.73616800    6.03392600    3.09379100
 Cl                 3.40944000    0.11483000    4.87271300
 P                  4.19360600    4.25775200    2.08507500
 P                  3.78996800    3.14622700    6.01297900
 N                  5.96097300    0.98644700    3.32366200
 N                  7.37871000    3.30760600    4.44363100
 C                  6.19519900    1.96111500    2.41168300
 C                  6.54207700    1.59145800    1.09942700
 H                  6.69016100    2.37095400    0.35785300
 C                  6.68706800    0.25082300    0.75933900
 H                  6.96798400   -0.03328500   -0.25190700
 C                  6.45311500   -0.72739700    1.73083400
 H                  6.54277500   -1.78546800    1.50760600
 C                  6.07260800   -0.31689800    2.99962200
 H                  5.81378400   -1.01746600    3.78489000
 C                  6.73325900    2.57214900    5.38115600
 C                  7.34448900    2.38569300    6.63440800
 H                  6.81031600    1.83071400    7.39999100
 C                  8.60820400    2.90816200    6.88750300
 H                  9.08521900    2.75232000    7.85208400
 C                  9.25132600    3.64841300    5.89057400
 H                 10.23234300    4.08465400    6.04767200
 C                  8.59223700    3.84132600    4.68578700
 H                  8.99977200    4.45525900    3.89115600
 C                  4.08794300    5.70119000    0.95488800
 C                  5.21421100    6.00860600    0.17822900
 H                  6.13540200    5.45845900    0.33793800
 C                  5.16610800    7.03815900   -0.76122300
 H                  6.04896600    7.27019000   -1.35023300
 C                  3.99465400    7.77901400   -0.92918200
 H                  3.95959900    8.58723600   -1.65476500
 C                  2.86734400    7.48040300   -0.16090800
 H                  1.95147800    8.05096300   -0.28903100
 C                  2.91115600    6.44293700    0.77154100
 H                  2.01390000    6.20775200    1.33633200
 C                  3.18961200    2.98132900    1.22372800
 C                  2.65448400    3.18423900   -0.05980400
 H                  2.79876600    4.12778000   -0.57377600
 C                  1.93339100    2.16778900   -0.68957400
 H                  1.52760300    2.33869000   -1.68333300
 C                  1.73270500    0.94198500   -0.05119800
 H                  1.16820200    0.15581600   -0.54577000
 C                  2.26635900    0.73140800    1.22161700
 H                  2.12932700   -0.21286900    1.74040000
 C                  2.99756900    1.73939900    1.84697200
 H                  3.41971300    1.53129900    2.81940100
 C                  2.59296500    2.45786600    7.22338400
 C                  1.38630700    3.09411000    7.55149600
 H                  1.09354400    4.01603900    7.05788600
 C                  0.55347000    2.56484200    8.53844700
 H                 -0.38119800    3.06416000    8.77893900
 C                  0.92367900    1.40174000    9.21691500
 H                  0.27433300    0.99027800    9.98500800
 C                  2.12827800    0.76869600    8.90447200
 H                  2.41862300   -0.14072300    9.42300000
 C                  2.95569400    1.29063200    7.91063400
 H                  3.87232200    0.77785000    7.63922800
 C                  4.47993600    4.60467800    6.89400400
 C                  4.15403300    4.90197600    8.22830600
 H                  3.45273400    4.28198800    8.77516200
 C                  4.73546900    5.99961300    8.86617200
 H                  4.47541800    6.21551500    9.89922100
 C                  5.64246000    6.81518500    8.18598900
 H                  6.08943300    7.66966200    8.68739700
 C                  5.97512300    6.52250600    6.86204000
 H                  6.67978100    7.13707300    6.30946500
 C                  5.40642900    5.42004200    6.22725600
 H                  5.70809600    5.20783600    5.21181500
 C                  3.19476300    4.81413200    3.58239900
 H                  3.80776400    5.60117600    4.03248200
 H                  2.30540700    5.30515100    3.17450800
 C                  2.67965900    3.81659300    4.64648700
 H                  2.25497300    2.91967000    4.18498100
 H                  1.85674200    4.32338600    5.16076700
98
dimer XantPhos
 Ni                 5.75867500    3.88677000    3.59208300
 Ni                 4.46495600    1.51276200    4.73667100
 Cl                 5.97794500    5.84626200    4.68003600
 Cl                 2.57759700    0.40846500    4.13625500
 P                  4.34606600    4.86582100    2.20622600
 P                  3.47910900    2.51499900    6.45575400
 N                  5.37197400    1.17617600    3.07390700
 N                  6.81800300    2.96588900    4.89534900
 C                  5.86483500    2.31907800    2.53347800
 C                  6.46308800    2.25310500    1.26406800
 H                  6.84637600    3.16498200    0.81737300
 C                  6.55450100    1.03869900    0.58941700
 H                  7.02936900    0.98699000   -0.38764400
 C                  6.02045700   -0.11349400    1.17569400
 H                  6.05668400   -1.07639600    0.67657300
 C                  5.42348300    0.00005000    2.42311800
 H                  4.94731200   -0.83402800    2.92620700
 C                  6.16035500    1.91835100    5.43721600
 C                  6.79821800    1.15068500    6.42665600
 H                  6.26242500    0.31953900    6.87407100
 C                  8.08861800    1.47610000    6.83689600
 H                  8.59254800    0.87946100    7.59369400
 C                  8.72343900    2.59156900    6.27849400
 H                  9.71966300    2.89229400    6.58623000
 C                  8.04731200    3.32059500    5.30980400
 H                  8.45642500    4.21398700    4.85205700
 C                  3.16282900    3.92917500    1.14187900
 C                  2.47263100    4.58267300    0.10376900
 H                  2.71136500    5.61297900   -0.14389300
 C                  1.47095800    3.91950000   -0.60115900
 H                  0.94966600    4.43202900   -1.40549800
 C                  1.12555100    2.60553300   -0.26344200
 H                  0.33484800    2.09516300   -0.80728900
 C                  1.78473800    1.96410300    0.78413500
 H                  1.51263500    0.95816300    1.08937800
 C                  2.80072100    2.62337600    1.48117600
 H                  3.26942300    2.11958100    2.31058200
 C                  3.48698000    1.37058000    7.89949300
 C                  3.50868900    1.82569700    9.22660900
 H                  3.51978700    2.89066500    9.43469800
 C                  3.52528300    0.91274500   10.28234000
 H                  3.54572300    1.27544600   11.30660900
 C                  3.51642400   -0.46004000   10.02412100
 H                  3.53187700   -1.16869600   10.84804400
 C                  3.48641100   -0.91937900    8.70519400
 H                  3.47429400   -1.98604400    8.49780700
 C                  3.47307900   -0.01100100    7.64570800
 H                  3.43620900   -0.36396500    6.61888800
 C                  4.17024600    4.07920100    7.14363800
 C                  5.43218700    4.05539200    7.76139400
 H                  5.98639600    3.12786800    7.83505200
 C                  5.98145600    5.21624400    8.29783600
 H                  6.96124900    5.17595000    8.76588300
 C                  5.28407400    6.42313900    8.22479200
 H                  5.71835100    7.33143600    8.63346000
 C                  4.02998300    6.45595300    7.61910000
 H                  3.47876900    7.38963700    7.55090500
 C                  3.47417900    5.29389500    7.08408000
 H                  2.49532200    5.35001400    6.62508700
 C                  1.70344100    2.92370700    6.19646900
 C                  0.75244400    2.44564400    7.10663600
 C                  1.26681200    3.77919800    5.16593400
 C                 -0.57849100    2.84391200    7.03042700
 H                  1.06025400    1.76755700    7.89314400
 C                 -0.05926600    4.23175100    5.10678100
 C                 -0.97092900    3.74965300    6.05102700
 H                 -1.30180400    2.46251000    7.74505500
 H                 -2.00260500    4.08033900    6.01797900
 C                  3.08074400    6.00751000    2.91028200
 C                  2.94826200    7.32711600    2.46511200
 C                  2.01330000    5.44868000    3.64164600
 C                  1.77573700    8.04518400    2.69625700
 H                  3.75437100    7.78726400    1.90618200
 C                  0.76074000    6.07501500    3.68872400
 C                  0.67337100    7.40213800    3.25462800
 H                  1.69927500    9.07899100    2.37231700
 H                 -0.27148500    7.92982600    3.32094200
 O                  2.19503700    4.20597800    4.22512700
 C                 -0.44888900    5.18923100    3.98678000
 C                 -0.72616200    4.34844400    2.70532800
 H                 -1.58163300    3.68350700    2.87208300
 H                 -0.94766300    5.00806400    1.85870500
 H                  0.13743100    3.73225000    2.43947200
 C                 -1.70430900    6.00861000    4.32351700
 H                 -1.96145800    6.67359000    3.49390500
 H                 -2.56793200    5.35450600    4.47297400
 H                 -1.56442000    6.61307400    5.22616400
 C                  5.37038000    5.83384000    1.01825300
 C                  6.11533400    6.94138200    1.46148600
 C                  5.54554400    5.38406800   -0.30158600
 C                  6.98197200    7.60140000    0.59035500
 H                  6.03645000    7.26208700    2.49399300
 C                  6.42614500    6.04075700   -1.16372200
 H                  4.99751000    4.52022400   -0.66119800
 C                  7.14111200    7.15535200   -0.72380100
 H                  7.54307100    8.46093000    0.94713400
 H                  6.54816900    5.67863500   -2.18116200
 H                  7.82182200    7.66902800   -1.39748100 
