12
benzene
 C                 -1.51822000    1.12018600    0.00005000
 C                 -0.12068400    1.12011600    0.00050000
 C                  0.57814400    2.33038900   -0.00004700
 C                 -0.12057400    3.54075100   -0.00103600
 C                 -1.51808800    3.54082100   -0.00148500
 C                 -2.21692700    2.33052900   -0.00093700
 H                 -2.06165100    0.17867200    0.00049100
 H                  0.42265100    0.17854700    0.00128600
 H                  1.66528900    2.33035200    0.00029700
 H                  0.42288600    4.48224800   -0.00147700
 H                 -2.06145300    4.48237300   -0.00227200
 H                 -3.30407200    2.33060000   -0.00128100

17
p-F3CCOC6H4Br
 C                 -3.42154400    0.55676000   -0.11135800
 C                 -2.60734900   -0.42151100   -0.69062200
 C                 -1.26236400   -0.17763100   -0.97483200
 C                 -0.72160400    1.07064500   -0.67724400
 C                 -1.52082700    2.07161200   -0.09870400
 C                 -2.87149900    1.79846600    0.17974200
 H                 -4.46359500    0.35145600    0.10629600
 H                 -0.64376800   -0.94732000   -1.42243200
 H                  0.32241200    1.24883500   -0.90271300
 H                 -3.48249400    2.57510400    0.62761400
 Br                -3.36021100   -2.14236300   -1.10759600
 C                 -1.01925900    3.42526800    0.23714000
 O                 -1.70686400    4.30557100    0.71656800
 C                  0.47721900    3.74191800   -0.03778400
 F                  0.78191200    4.98770800    0.32750900
 F                  1.27696400    2.89098700    0.64403000
 F                  0.76040200    3.60361000   -1.35293000

16
p-F3COC6H4Br
 C                 -3.34919200    0.52203100   -0.04310500
 C                 -2.61777200   -0.43667400   -0.74659700
 C                 -1.29248300   -0.21262400   -1.12378200
 C                 -0.68595300    0.99765900   -0.78620600
 C                 -1.41804700    1.95112200   -0.08615000
 C                 -2.73952400    1.73164800    0.29082300
 H                 -4.37824100    0.33436200    0.24166500
 H                 -0.73730200   -0.96625200   -1.67085800
 H                  0.34215400    1.20377700   -1.06318800
 H                 -3.28032000    2.49710000    0.83599100
 Br                -3.45986100   -2.11013300   -1.21162500
 O                 -0.81794100    3.18987700    0.19456100
 C                 -0.25459600    3.32308400    1.41985900
 F                 -1.15476000    3.19162000    2.41623800
 F                  0.28025100    4.54230400    1.49132800
 F                  0.71481800    2.41289800    1.63870700

12
PhBr
 C                 -2.12471100   -0.25653100    0.00007000
 C                 -0.72967700   -0.23646000    0.00054500
 C                 -0.01456900    0.96163500   -0.00002200
 C                 -0.72131500    2.16663600   -0.00105100
 C                 -2.11785500    2.16865600   -0.00150500
 C                 -2.81456400    0.95828900   -0.00095000
 H                 -2.66297300   -1.19826300    0.00053200
 H                  1.07010100    0.95662200    0.00034700
 H                 -0.17222500    3.10416000   -0.00149800
 H                 -2.66077300    3.10945300   -0.00228800
 H                 -3.90109400    0.95169000   -0.00129200
 Br                 0.23821700   -1.91201300    0.00216800

20
p-Me2NC6H4Br
 C                 -1.77620100   -0.03383700    0.80261200
 C                 -0.67311900   -0.30964700   -0.00328700
 C                 -0.14531700    0.68050400   -0.83009100
 C                 -0.72499900    1.94588600   -0.85621900
 C                 -1.85678900    2.25566900   -0.06320200
 C                 -2.35690800    1.23123000    0.77713000
 H                 -2.18572700   -0.79687700    1.45657400
 H                  0.71958000    0.47541500   -1.45258200
 H                 -0.28533500    2.69302700   -1.50553800
 H                 -3.20805900    1.41314200    1.42176000
 Br                 0.13377200   -2.06904400    0.03181100
 N                 -2.45030600    3.50537500   -0.11142800
 C                 -3.49237000    3.83948800    0.84559400
 H                 -3.13848900    3.80664200    1.88833300
 H                 -3.85785600    4.84758200    0.64108900
 H                 -4.34547900    3.15623800    0.75277100
 C                 -1.77821900    4.58732500   -0.81283500
 H                 -1.66439500    4.35755600   -1.87963300
 H                 -2.38043300    5.49449400   -0.73611000
 H                 -0.77985000    4.80279700   -0.40048300

17
p-AcC6H4Br
 C                 -3.42000800    0.56012800   -0.11478100
 C                 -2.60836200   -0.42112300   -0.69040900
 C                 -1.26313200   -0.18168800   -0.97221800
 C                 -0.72419700    1.06921400   -0.67248100
 C                 -1.51582400    2.07405300   -0.09690900
 C                 -2.86544300    1.80173300    0.17678300
 H                 -4.46345200    0.35749500    0.10003500
 H                 -0.64550900   -0.95374200   -1.41771900
 H                  0.32219700    1.24918600   -0.89585800
 H                 -3.47332600    2.58219100    0.62254100
 Br                -3.36664400   -2.14485400   -1.10723000
 C                 -0.98251200    3.43604200    0.23698400
 O                 -1.71523000    4.28538400    0.72466200
 C                  0.47699100    3.73593300   -0.04267900
 H                  1.13158000    3.04543100    0.50291600
 H                  0.70189500    3.62685100   -1.11082600
 H                  0.69364000    4.76001300    0.26756500

18
p-MeO2CC6H4Br
 C                 -3.42307200    0.53031700   -0.12861300
 C                 -2.55969600   -0.40661200   -0.70065300
 C                 -1.22002600   -0.10737100   -0.95587600
 C                 -0.73797900    1.15916000   -0.63102900
 C                 -1.58720200    2.11523800   -0.05723500
 C                 -2.92771600    1.79165900    0.19044400
 H                 -4.46067200    0.28108100    0.06420300
 H                 -0.56340400   -0.84732900   -1.40016600
 H                  0.30014600    1.40413000   -0.82452700
 H                 -3.57612600    2.53892600    0.63565200
 Br                -3.23532100   -2.15684900   -1.15043100
 C                 -1.12034900    3.48361800    0.30671300
 O                 -1.83017400    4.34138300    0.79865700
 O                  0.18543200    3.67219900    0.02964800
 C                  0.70605600    4.97289900    0.35565000
 H                  1.75799400    4.94700300    0.06777200
 H                  0.17692000    5.75141100   -0.20187800
 H                  0.60864100    5.17025200    1.42730700

16
p-MeOC6H4Br
 C                 -3.55534400    0.56838900   -0.39663700
 C                 -2.65583400   -0.41014900   -0.83052400
 C                 -1.28381400   -0.23576700   -0.67877900
 C                 -0.79374000    0.93138100   -0.08510800
 C                 -1.68480100    1.91886700    0.35545600
 C                 -3.06660300    1.72775800    0.19350800
 H                 -4.62427400    0.42872600   -0.51739700
 H                 -0.59015500   -0.99784200   -1.01741000
 H                  0.27730800    1.05193200    0.02595500
 H                 -3.74414600    2.50220900    0.53900500
 Br                -3.32901600   -2.02719000   -1.65069500
 O                 -1.31634200    3.08604900    0.94776200
 C                  0.07124600    3.34312000    1.12860000
 H                  0.60385900    3.38581300    0.16902500
 H                  0.13453000    4.31826200    1.61621100
 H                  0.54216200    2.58899300    1.77351500

18
p-MeSO2C6H4Br
 C                 -2.97264700    0.29515800    0.40843400
 C                 -2.49011800   -0.50184000   -0.63215100
 C                 -1.59742400   -0.00648400   -1.58558100
 C                 -1.17137700    1.31760700   -1.48835100
 C                 -1.64221400    2.11340300   -0.44305700
 C                 -2.54243800    1.61837100    0.50133100
 H                 -3.67547100   -0.10401400    1.13111000
 H                 -1.24374200   -0.63767600   -2.39314500
 H                 -0.49234900    1.73141600   -2.22672800
 H                 -2.91512400    2.26273000    1.29085900
 Br                -3.07760900   -2.33270400   -0.76108600
 O                 -2.06791300    4.56911400    0.46947400
 C                  0.42012600    3.66487300    0.70356600
 H                  0.15286800    3.25366100    1.67981200
 H                  1.13939100    3.02080300    0.19209300
 H                  0.82749400    4.67402100    0.81607000
 S                 -1.06813600    3.81375700   -0.30613900
 O                 -0.66048000    4.26435400   -1.64881200

14
p-OHCC6H4Br
 C                 -3.44319400    0.55213100   -0.13034400
 C                 -2.61475700   -0.42157300   -0.70034100
 C                 -1.26424800   -0.17979400   -0.95978300
 C                 -0.73690900    1.07026200   -0.64050100
 C                 -1.54670600    2.06057700   -0.06967200
 C                 -2.90101500    1.79315400    0.18280500
 H                 -4.48900600    0.34035000    0.06270800
 H                 -0.63953300   -0.94861400   -1.40071300
 H                  0.31266400    1.27669900   -0.83668700
 H                 -3.51671200    2.57015100    0.62547500
 Br                -3.36137700   -2.14326400   -1.14087600
 C                 -0.97091000    3.38193800    0.26307900
 O                 -1.59458800    4.30126300    0.76244000
 H                  0.10869500    3.49255700    0.02204700

24
p-BzC6H4Br
 C                 -3.17072900    0.35884500    0.32808400
 C                 -2.70281100   -0.37439000   -0.76565700
 C                 -1.65005000    0.08679200   -1.55579100
 C                 -1.04047100    1.29816800   -1.22855700
 C                 -1.48398100    2.05043400   -0.13057100
 C                 -2.56428300    1.57419900    0.62879100
 H                 -3.99479200   -0.01010800    0.92879500
 H                 -1.31092700   -0.48475100   -2.41261200
 H                 -0.23063200    1.66456300   -1.85052400
 H                 -2.92183000    2.17054500    1.46190700
 Br                -3.53671500   -2.06003900   -1.19740600
 C                 -0.91200700    3.39093400    0.22820300
 O                 -1.62846500    4.22794200    0.76969300
 C                  0.52059000    3.70835200   -0.07028200
 C                  1.52877700    2.73076700   -0.08942100
 C                  0.86855700    5.05585700   -0.26284400
 C                  2.85752200    3.09564800   -0.31049200
 H                  1.28076200    1.69047300    0.09559000
 C                  2.19178800    5.41547700   -0.50124500
 H                  0.08542900    5.80645500   -0.22482200
 C                  3.18957900    4.43488100   -0.52595600
 H                  3.63261200    2.33414900   -0.31092600
 H                  2.44920900    6.45862800   -0.66317300
 H                  4.22373000    4.71608000   -0.70645400

24
p-PhNHC6H4Br
 C                 -3.14688700   -0.16336100    0.41397900
 C                 -2.12297300   -0.80764200   -0.28144300
 C                 -1.17677300   -0.07045700   -0.99262000
 C                 -1.25324200    1.32051600   -1.01262200
 C                 -2.28776700    1.99295700   -0.33470900
 C                 -3.22868400    1.22510100    0.37890300
 H                 -3.88318200   -0.73452300    0.96932700
 H                 -0.37040400   -0.57106500   -1.51808700
 H                 -0.49020200    1.88305100   -1.53800800
 H                 -4.03723700    1.72500700    0.90681400
 Br                -2.01420000   -2.73850000   -0.25705200
 N                 -2.39484100    3.38189800   -0.29667000
 H                 -2.90459900    3.75619500    0.49242900
 C                 -1.87098600    4.33601500   -1.17967100
 C                 -1.61268900    5.63081700   -0.69389500
 C                 -1.65089800    4.06751100   -2.54249300
 C                 -1.14138500    6.62587700   -1.54735500
 H                 -1.78003400    5.84697700    0.35909300
 C                 -1.16121700    5.06713800   -3.38255100
 H                 -1.88631800    3.08902000   -2.94630700
 C                 -0.90189500    6.35057600   -2.89644400
 H                 -0.95033300    7.61977100   -1.15079800
 H                 -0.99787700    4.83928100   -4.43282500
 H                 -0.52445300    7.12472100   -3.55819600

15
p-F3CC6H4Br
 C                 -3.45667300    0.57731000   -0.21435800
 C                 -2.62195100   -0.43693000   -0.68746700
 C                 -1.25617300   -0.22788600   -0.88289300
 C                 -0.71684200    1.02496800   -0.59321500
 C                 -1.53994500    2.04836400   -0.11906900
 C                 -2.90623400    1.82541400    0.07067800
 H                 -4.51677000    0.40022200   -0.07201500
 H                 -0.62198900   -1.02425800   -1.25592400
 H                  0.34230000    1.20421000   -0.74404600
 H                 -3.54305800    2.62520600    0.43448900
 Br                -3.37630000   -2.16730200   -1.08374300
 C                 -0.94976400    3.38040100    0.25194700
 F                 -1.80310600    4.39819300   -0.00443500
 F                  0.19714200    3.63324700   -0.41709000
 F                 -0.65556000    3.44468900    1.57332800
 
78
Ni(dppf)(e2-benzene)
 C                 -1.60606500    0.58217800    0.08239300
 C                 -3.02454500    0.70926100    0.06289500
 C                 -3.58384400   -0.27741000    0.94813100
 C                 -2.48423600   -1.01134700    1.50825800
 C                 -1.27272600   -0.48367600    0.97151700
 H                 -0.90919600    1.15477900   -0.51591700
 H                 -3.60097400    1.38520300   -0.55428700
 H                 -2.56608000   -1.86271800    2.16925400
 H                 -0.27740300   -0.86423500    1.16308300
 C                 -1.43488200   -2.22383700   -1.98251200
 C                 -2.11824300   -3.13004600   -1.11798100
 C                 -2.40704600   -1.38298200   -2.59971700
 H                 -0.36236100   -2.15184200   -2.11123400
 C                 -3.51210700   -2.84091500   -1.19024800
 H                 -1.65844800   -3.86898500   -0.47434100
 C                 -3.70598400   -1.75639300   -2.11501600
 H                 -2.20367700   -0.56538800   -3.27696700
 H                 -4.28896600   -3.32298300   -0.61418500
 Fe                -2.50687600   -1.17844200   -0.54505800
 P                 -5.39102600   -0.50895600    1.10390700
 P                 -5.32114800   -0.94860400   -2.45211600
 C                 -5.56266500   -2.19247700    1.83877100
 C                 -5.06429400   -2.52628100    3.10849500
 C                 -6.23934100   -3.17130800    1.09517300
 C                 -5.21257700   -3.82122400    3.60742900
 H                 -4.57172300   -1.76887200    3.71202300
 C                 -6.38949100   -4.46737700    1.59485200
 H                 -6.64439000   -2.90635500    0.12063800
 C                 -5.87097200   -4.79480900    2.84957400
 H                 -4.82041200   -4.06979200    4.59020900
 H                 -6.91437000   -5.21595800    1.00715900
 H                 -5.98732900   -5.80175700    3.24164900
 C                 -5.82356500    0.57838800    2.53229600
 C                 -6.98500900    0.30322300    3.27487400
 C                 -5.12743400    1.76897700    2.78778600
 C                 -7.43249000    1.19228000    4.25174700
 H                 -7.54162900   -0.61170500    3.08926400
 C                 -5.57775300    2.65992100    3.76516400
 H                 -4.23021000    2.00499600    2.22317500
 C                 -6.73116200    2.37656100    4.49932700
 H                 -8.33071300    0.96158800    4.81905300
 H                 -5.02371500    3.57637200    3.95264000
 H                 -7.08182500    3.07086200    5.25830600
 C                 -6.17220600   -2.18331900   -3.53843500
 C                 -7.32249800   -1.75929500   -4.22786300
 C                 -5.78191700   -3.52584400   -3.64634100
 C                 -8.05674400   -2.65069000   -5.00772900
 H                 -7.63523600   -0.72203200   -4.16042200
 C                 -6.52567300   -4.42190800   -4.42058000
 H                 -4.89173300   -3.87806700   -3.13570100
 C                 -7.66311400   -3.98950400   -5.10289200
 H                 -8.93798000   -2.30147700   -5.53992500
 H                 -6.20752500   -5.45897400   -4.49311600
 H                 -8.23841300   -4.68722600   -5.70570300
 C                 -4.81875100    0.35778700   -3.65445400
 C                 -4.39003800    0.06848900   -4.95973300
 C                 -4.85788200    1.69308900   -3.22831700
 C                 -3.99197000    1.09694400   -5.81475500
 H                 -4.36717500   -0.96138900   -5.30577900
 C                 -4.45513400    2.72199600   -4.08302800
 H                 -5.22846400    1.92087800   -2.23311400
 C                 -4.01963500    2.42501200   -5.37598900
 H                 -3.66088000    0.86281600   -6.82331800
 H                 -4.49421100    3.75309400   -3.74153900
 H                 -3.71046400    3.22466200   -6.04422300
 Ni                -6.48386500   -0.19530700   -0.76418400
 C                 -7.95210100    2.81595500   -2.01570400
 C                 -7.81189400    3.07330300   -0.61966400
 C                 -8.20402100    1.53908100   -2.45833600
 H                 -7.87137700    3.63473500   -2.72654400
 C                 -7.96113600    2.05531200    0.29374800
 H                 -7.62630800    4.08875300   -0.27677700
 C                 -8.29261700    0.43717800   -1.54389000
 H                 -8.33925100    1.35242100   -3.52133000
 C                 -8.20091300    0.70411100   -0.13073800
 H                 -7.90890100    2.26308600    1.35878500
 H                 -8.75669700   -0.48446400   -1.89542800
 H                 -8.62697500    0.00920300    0.59285200

84
Ni(dppf)(e2-MeSO2C6H4Br)
 C                 -1.52518100    0.32045600   -0.07313700
 C                 -2.93713800    0.50315700   -0.05516400
 C                 -3.50500400   -0.42819100    0.88391900
 C                 -2.41584800   -1.18573100    1.43583300
 C                 -1.20386500   -0.72493900    0.84292400
 H                 -0.82838200    0.84556400   -0.71350000
 H                 -3.49675100    1.18167100   -0.68418200
 H                 -2.50840900   -2.00735600    2.13179000
 H                 -0.21807300   -1.13588900    1.01918600
 C                 -1.54410000   -2.63356300   -1.99092100
 C                 -2.33063900   -3.42940200   -1.10590800
 C                 -2.40918000   -1.70986900   -2.64696500
 H                 -0.46906900   -2.68375700   -2.10723100
 C                 -3.68283600   -2.99418200   -1.20701300
 H                 -1.96054400   -4.19068700   -0.43158200
 C                 -3.74621700   -1.92133800   -2.16476500
 H                 -2.10338400   -0.93728000   -3.33771700
 H                 -4.50988200   -3.35872700   -0.61457400
 Fe                -2.51738100   -1.42319000   -0.60865600
 P                 -5.30775200   -0.60411000    1.13472900
 P                 -5.27181700   -0.97010000   -2.48588300
 C                 -5.48108800   -2.18562300    2.05249500
 C                 -4.89809700   -2.39875000    3.31204000
 C                 -6.23779600   -3.21060100    1.46657200
 C                 -5.04814800   -3.62639900    3.95816400
 H                 -4.33732800   -1.60077300    3.79060400
 C                 -6.38664400   -4.43974900    2.11274900
 H                 -6.72208100   -3.03093400    0.50994800
 C                 -5.78768200   -4.64970300    3.35687400
 H                 -4.59258600   -3.78296300    4.93239900
 H                 -6.97711100   -5.22560700    1.64955700
 H                 -5.90548100   -5.60399600    3.86340100
 C                 -5.68100600    0.68848300    2.39638400
 C                 -6.65697800    0.46958600    3.38132300
 C                 -5.11926200    1.96929700    2.27114100
 C                 -7.05730400    1.50839000    4.22402700
 H                 -7.11314800   -0.50871300    3.48630000
 C                 -5.52166600    3.00604300    3.11434500
 H                 -4.36402600    2.16208200    1.51516700
 C                 -6.49418500    2.78009100    4.09172000
 H                 -7.81361800    1.32205100    4.98203300
 H                 -5.07405100    3.99053000    3.00618400
 H                 -6.80975500    3.58847700    4.74583800
 C                 -6.14195300   -1.95973300   -3.78034700
 C                 -6.90683700   -1.31384600   -4.76624000
 C                 -6.15821800   -3.36143800   -3.71844300
 C                 -7.66720400   -2.05705800   -5.67027500
 H                 -6.89987300   -0.23045800   -4.83871400
 C                 -6.92032800   -4.10177100   -4.62467300
 H                 -5.56907000   -3.88111200   -2.96831700
 C                 -7.67861100   -3.45259700   -5.60147900
 H                 -8.24716800   -1.54244800   -6.43197700
 H                 -6.91652400   -5.18732500   -4.56858600
 H                 -8.27057700   -4.02971800   -6.30675400
 C                 -4.70662600    0.51762900   -3.40218700
 C                 -4.03632600    0.43504000   -4.63432100
 C                 -5.01255900    1.78053000   -2.87468000
 C                 -3.65788100    1.59668900   -5.30719600
 H                 -3.82760900   -0.53565100   -5.07555400
 C                 -4.64506800    2.94364700   -3.55496400
 H                 -5.56560100    1.85098900   -1.94192700
 C                 -3.96183000    2.85112100   -4.76817400
 H                 -3.13919800    1.52332600   -6.25953500
 H                 -4.93703000    3.90912800   -3.15558200
 H                 -3.68431400    3.75426900   -5.30494900
 Ni                -6.52027900   -0.45752000   -0.70969000
 C                 -8.31794500    2.29660800   -2.04802600
 C                 -8.15387800    2.62103500   -0.66492200
 C                 -8.46783500    0.99520600   -2.46652200
 C                 -8.17505600    1.62699700    0.27824300
 H                 -8.00918700    3.65503500   -0.36794900
 C                 -8.40044100   -0.07298900   -1.52649000
 C                 -8.25601900    0.23871500   -0.11339000
 H                 -8.76053000   -1.05134500   -1.83637700
 H                 -8.63298700    0.77367100   -3.51543000
 H                 -8.08741400    1.86651900    1.33209500
 Br                -9.28483300   -0.93371000    1.17532500
 S                 -8.32250300    3.60233600   -3.25268400
 O                 -8.16285800    3.01219400   -4.59695200
 O                 -7.39623900    4.66206100   -2.79639700
 C                 -9.99177700    4.28760600   -3.15586300
 H                -10.17857100    4.63325200   -2.13626200
 H                -10.04022000    5.12700800   -3.85565300
 H                -10.70981000    3.51395800   -3.43761300

81
Ni(dppf)(e2-F3CC6H4Br)
 C                 -1.69509400    0.64790000    0.01259100
 C                 -3.11709400    0.72032200   -0.00947000
 C                 -3.63802600   -0.26028400    0.90601200
 C                 -2.51044700   -0.93373000    1.48745300
 C                 -1.32099000   -0.37593600    0.93345100
 H                 -1.02168100    1.22940000   -0.60355000
 H                 -3.71560100    1.35951100   -0.64408100
 H                 -2.55856600   -1.76815800    2.17250500
 H                 -0.31180800   -0.71120100    1.13630100
 C                 -1.42158800   -2.25473200   -1.93660600
 C                 -2.12093400   -3.13482200   -1.05823800
 C                 -2.38055600   -1.43584100   -2.60089100
 H                 -0.34684400   -2.18428500   -2.04496000
 C                 -3.51328000   -2.85363800   -1.16843700
 H                 -1.67321500   -3.85173600   -0.38220700
 C                 -3.68852300   -1.79861400   -2.13103400
 H                 -2.16372500   -0.63970300   -3.29899200
 H                 -4.30021200   -3.31954900   -0.59244500
 Fe                -2.53168200   -1.16461500   -0.55867900
 P                 -5.43165400   -0.55667200    1.09355500
 P                 -5.28883400   -0.99281900   -2.50157100
 C                 -5.54497900   -2.21449100    1.87828300
 C                 -4.99201900   -2.49928300    3.13707000
 C                 -6.22758100   -3.22592500    1.18635800
 C                 -5.09229000   -3.78251300    3.67593000
 H                 -4.49599900   -1.71396200    3.70036600
 C                 -6.32829900   -4.51026500    1.72638400
 H                 -6.68673900   -2.99557600    0.22816400
 C                 -5.75523600   -4.79054700    2.96889000
 H                 -4.65927500   -3.99460100    4.64993900
 H                 -6.86030400   -5.28520800    1.18122600
 H                 -5.83419500   -5.78825300    3.39239200
 C                 -5.90347300    0.59491200    2.45313300
 C                 -6.93059600    0.25351600    3.34756400
 C                 -5.36844500    1.89182600    2.49846000
 C                 -7.40576100    1.18755400    4.26964300
 H                 -7.36934500   -0.73842600    3.31816000
 C                 -5.84510300    2.82407100    3.42178500
 H                 -4.57806500    2.17987400    1.81171400
 C                 -6.86691700    2.47631800    4.30838700
 H                 -8.20101400    0.90674200    4.95524700
 H                 -5.41728800    3.82297700    3.44612300
 H                 -7.24036800    3.20337900    5.02452400
 C                 -6.15542600   -2.21354500   -3.58527400
 C                 -7.24048800   -1.75748900   -4.35497700
 C                 -5.83844100   -3.57871600   -3.60598100
 C                 -7.98644700   -2.64540800   -5.12778100
 H                 -7.49279500   -0.70068900   -4.35817600
 C                 -6.59233700   -4.46858900   -4.37703700
 H                 -4.99849400   -3.95382000   -3.03032400
 C                 -7.66696800   -4.00699500   -5.13763700
 H                 -8.81757600   -2.27528600   -5.72242300
 H                 -6.33180700   -5.52387600   -4.38471100
 H                 -8.25098900   -4.70064400   -5.73645600
 C                 -4.79722200    0.32049100   -3.69408300
 C                 -4.30824700    0.01752600   -4.97561600
 C                 -4.92343300    1.66221800   -3.30874100
 C                 -3.93741500    1.04187100   -5.84653400
 H                 -4.22212700   -1.01870600   -5.29111600
 C                 -4.55827600    2.68831000   -4.18415600
 H                 -5.33400600    1.90181500   -2.33292500
 C                 -4.06156700    2.37807500   -5.45100100
 H                 -3.55910300    0.79850500   -6.83597100
 H                 -4.68763500    3.72153400   -3.88010200
 H                 -3.78130200    3.17494400   -6.13488700
 Ni                -6.54316900   -0.30826200   -0.79976600
 C                 -8.01623400    2.74932400   -1.82515100
 C                 -8.06338900    2.84799800   -0.39818200
 C                 -8.17502600    1.53465700   -2.44797200
 C                 -8.25048400    1.73179400    0.37071700
 H                 -7.96541400    3.82116200    0.07385800
 C                 -8.31277400    0.33167700   -1.68969700
 C                 -8.30297400    0.42786200   -0.24220800
 H                 -8.72371600   -0.54725700   -2.17896500
 H                 -8.19182800    1.47673800   -3.53154000
 H                 -8.32032400    1.80983000    1.44939700
 Br                -9.40207000   -0.92787000    0.76067400
 C                 -7.72262700    3.98674600   -2.60019700
 F                 -7.79626000    3.81380300   -3.93841500
 F                 -6.45779700    4.44770600   -2.33811600
 F                 -8.55085600    5.01357100   -2.28044600

83
Ni(dppf)(e2-AcC6H4Br)
 C                 -1.59113800    0.43882900   -0.00737900
 C                 -3.00790800    0.58171300   -0.00551900
 C                 -3.56301500   -0.38441000    0.90546800
 C                 -2.46072800   -1.12180800    1.45778700
 C                 -1.25379800   -0.61589200    0.89194200
 H                 -0.90003700    0.99622600   -0.62627500
 H                 -3.57796600    1.26034700   -0.62431300
 H                 -2.53924300   -1.96104000    2.13411300
 H                 -0.25971000   -1.00409500    1.07322700
 C                 -1.49920100   -2.44737300   -2.00442600
 C                 -2.23117000   -3.30227700   -1.12748100
 C                 -2.42167700   -1.56399400   -2.63741600
 H                 -0.42408300   -2.43409500   -2.12953900
 C                 -3.60724100   -2.94281700   -1.20851200
 H                 -1.81196500   -4.05252200   -0.46968900
 C                 -3.73927100   -1.86149100   -2.14892700
 H                 -2.17102100   -0.76451200   -3.32035100
 H                 -4.40833700   -3.36648600   -0.61913900
 Fe                -2.52680000   -1.32047900   -0.59108300
 P                 -5.36438900   -0.60014100    1.14227300
 P                 -5.31311400   -0.99054000   -2.46721800
 C                 -5.50972000   -2.21562300    2.00545800
 C                 -4.93730700   -2.45642400    3.26481300
 C                 -6.22906600   -3.24048300    1.37364700
 C                 -5.05878500   -3.71016800    3.86521100
 H                 -4.40717800   -1.65951400    3.77873900
 C                 -6.34932000   -4.49580200    1.97425200
 H                 -6.70482600   -3.04207500    0.41626400
 C                 -5.75939700   -4.73274900    3.21790000
 H                 -4.61139100   -3.88778300    4.83962300
 H                 -6.91060300   -5.28165900    1.47608400
 H                 -5.85474100   -5.70756800    3.68874000
 C                 -5.74874100    0.63951300    2.45302200
 C                 -6.73577300    0.37852100    3.41658700
 C                 -5.18074700    1.92251600    2.39577600
 C                 -7.14122500    1.37716400    4.30376200
 H                 -7.19698100   -0.60153100    3.47085000
 C                 -5.58781500    2.91905600    3.28404800
 H                 -4.41779500    2.14946600    1.65756700
 C                 -6.57148700    2.65110500    4.23909100
 H                 -7.90684500    1.15787900    5.04339100
 H                 -5.13586200    3.90585900    3.22732800
 H                 -6.89152700    3.42889500    4.92718100
 C                 -6.15340000   -2.07005200   -3.71067600
 C                 -7.03818800   -1.49952300   -4.64124600
 C                 -6.02351500   -3.46654100   -3.67203400
 C                 -7.76847200   -2.30489900   -5.51489100
 H                 -7.14511300   -0.42053900   -4.69408300
 C                 -6.75877900   -4.27161200   -4.54559200
 H                 -5.34093700   -3.93253400   -2.96815300
 C                 -7.63334600   -3.69519000   -5.46843200
 H                 -8.44159600   -1.84532200   -6.23409600
 H                 -6.64126400   -5.35148700   -4.50622900
 H                 -8.20300800   -4.32281000   -6.14836600
 C                 -4.80425600    0.47582300   -3.45643000
 C                 -4.24257300    0.36702400   -4.73947800
 C                 -5.01944700    1.75005200   -2.91089200
 C                 -3.88799500    1.51375700   -5.45132500
 H                 -4.09490400   -0.61315100   -5.18473600
 C                 -4.66768700    2.89826900   -3.62469300
 H                 -5.48907600    1.83989000   -1.93573100
 C                 -4.09925500    2.77995700   -4.89457400
 H                 -3.45340000    1.42041700   -6.44309400
 H                 -4.86664500    3.87709500   -3.19848400
 H                 -3.83283200    3.67148500   -5.45590200
 Ni                -6.55700100   -0.41911000   -0.71110400
 C                 -8.18400200    2.45534900   -2.05567700
 C                 -8.03329600    2.72358200   -0.65260800
 C                 -8.41108900    1.15060200   -2.46139300
 C                 -8.12475400    1.72954900    0.28332700
 H                 -7.86065000    3.75050800   -0.34695100
 C                 -8.42323400    0.06923600   -1.53788700
 C                 -8.26549700    0.35066800   -0.12428200
 H                 -8.82813300   -0.88620300   -1.86305000
 H                 -8.58471400    0.91874300   -3.50730700
 H                 -8.05126500    1.95449200    1.34165500
 Br                -9.32899300   -0.80990100    1.13980900
 C                 -8.02357900    3.56990800   -3.01524500
 O                 -7.70880500    4.69684900   -2.63454100
 C                 -8.21430600    3.30013700   -4.50115300
 H                 -9.20262600    2.87464300   -4.71087800
 H                 -8.10487300    4.24186000   -5.04362700
 H                 -7.46035400    2.59264900   -4.86607200

84
Ni(dppf)(e2-MeO2CC6H4Br)
 C                 -1.65119400    0.47760600   -0.14960400
 C                 -3.06838500    0.60545700   -0.09295700
 C                 -3.57711700   -0.36215000    0.84322600
 C                 -2.44594800   -1.08589500    1.35377000
 C                 -1.26744000   -0.56987400    0.73930500
 H                 -0.99114700    1.03979100   -0.79745400
 H                 -3.66780800    1.27257000   -0.69611700
 H                 -2.48936100   -1.92303500    2.03578600
 H                 -0.26279400   -0.94617200    0.88381300
 C                 -1.60898600   -2.42872200   -2.13005000
 C                 -2.31743900   -3.27844400   -1.22891800
 C                 -2.54660500   -1.54314000   -2.73745300
 H                 -0.53804400   -2.42002100   -2.28751400
 C                 -3.69376700   -2.91425400   -1.27066400
 H                 -1.88128000   -4.02832000   -0.58179000
 C                 -3.85011300   -1.83383500   -2.20837500
 H                 -2.31177500   -0.74554600   -3.42807600
 H                 -4.47895000   -3.32904600   -0.65400200
 Fe                -2.58995000   -1.29322300   -0.69087900
 P                 -5.36480500   -0.60959500    1.14780500
 P                 -5.43840900   -0.96968700   -2.46697000
 C                 -5.43576800   -2.19995100    2.06488000
 C                 -4.80968800   -2.39247800    3.30705700
 C                 -6.15062000   -3.25997800    1.48850600
 C                 -4.87640400   -3.63206300    3.94460200
 H                 -4.27918200   -1.57017800    3.77906700
 C                 -6.21444200   -4.50137800    2.12492600
 H                 -6.66878800   -3.09846400    0.54638300
 C                 -5.57324500   -4.68942300    3.35138100
 H                 -4.38812100   -3.77190100    4.90544300
 H                 -6.77239400   -5.31437300    1.66824600
 H                 -5.62507700   -5.65348300    3.85037800
 C                 -5.74248600    0.66993400    2.42130600
 C                 -6.65222000    0.41086000    3.45815000
 C                 -5.26366000    1.97932500    2.25251000
 C                 -7.06662700    1.43699300    4.30956400
 H                 -7.04738200   -0.58929700    3.59725700
 C                 -5.67959900    3.00322900    3.10434400
 H                 -4.56444900    2.20578800    1.45339800
 C                 -6.58567000    2.73656500    4.13384300
 H                 -7.77151200    1.21853700    5.10751700
 H                 -5.29757400    4.01048700    2.96022900
 H                 -6.91375400    3.53505200    4.79390000
 C                 -6.27551500   -1.99528900   -3.75679900
 C                 -7.10909200   -1.39176400   -4.71340300
 C                 -6.19297100   -3.39583700   -3.71908500
 C                 -7.83689200   -2.17240600   -5.61245900
 H                 -7.18238600   -0.30989300   -4.76622700
 C                 -6.92317100   -4.17425600   -4.61960600
 H                 -5.55155400   -3.88482500   -2.99174300
 C                 -7.74796700   -3.56605300   -5.56825100
 H                 -8.47220200   -1.68887000   -6.35012600
 H                 -6.84244200   -5.25755800   -4.58091900
 H                 -8.31516900   -4.17261500   -6.26912300
 C                 -4.97632800    0.55944100   -3.38294000
 C                 -4.38652700    0.53005700   -4.65777100
 C                 -5.26850500    1.79929000   -2.79620900
 C                 -4.07972400    1.71941300   -5.31959500
 H                 -4.18255000   -0.42272900   -5.13861800
 C                 -4.96674000    2.99042300   -3.46088300
 H                 -5.75663600    1.82974500   -1.82635000
 C                 -4.36808100    2.95087600   -4.72151100
 H                 -3.62213400    1.68602600   -6.30485700
 H                 -5.22571200    3.94019700   -3.00239000
 H                 -4.13602200    3.87559600   -5.24343500
 Ni                -6.64695100   -0.52448000   -0.65001300
 C                 -8.47442000    2.17712900   -1.96885000
 C                 -8.31791400    2.50066900   -0.58065100
 C                 -8.64263500    0.85563100   -2.34125100
 C                 -8.32305000    1.52703500    0.38235700
 H                 -8.20045800    3.54391700   -0.30551300
 C                 -8.57848000   -0.19589400   -1.38771300
 C                 -8.38686200    0.13205400    0.01147800
 H                 -8.93588500   -1.18195300   -1.67521400
 H                 -8.81651100    0.60182000   -3.38027100
 H                 -8.23379600    1.78484800    1.43176300
 Br                -9.31041600   -1.06263400    1.34772800
 C                 -8.35104700    3.26245900   -2.95737800
 O                 -8.14084800    4.43501800   -2.68371900
 O                 -8.45489700    2.82585100   -4.23962600
 C                 -8.26196700    3.82747700   -5.24538500
 H                 -7.26560200    4.27242700   -5.16504300
 H                 -8.36385400    3.30865200   -6.20058300
 H                 -9.01447700    4.61818500   -5.16378600

80
Ni(dppf)(e2-OHCC6H4Br)
 C                 -1.64400600    0.53179600    0.03061800
 C                 -3.06320200    0.64623300    0.01025000
 C                 -3.61249200   -0.33111600    0.91258300
 C                 -2.50471600   -1.04500200    1.48399800
 C                 -1.29978800   -0.51506200    0.93668600
 H                 -0.95437300    1.10181200   -0.57827100
 H                 -3.63911800    1.31234700   -0.61674400
 H                 -2.57717500   -1.88509900    2.15996600
 H                 -0.30099000   -0.88293100    1.13391700
 C                 -1.46261700   -2.33132300   -1.97701600
 C                 -2.16540000   -3.21429200   -1.10389500
 C                 -2.41529700   -1.48303300   -2.61271300
 H                 -0.38833300   -2.27803200   -2.09865600
 C                 -3.55381700   -2.90649500   -1.18858100
 H                 -1.72067200   -3.95007900   -0.44647800
 C                 -3.72217800   -1.82976600   -2.12835600
 H                 -2.19474300   -0.67632500   -3.29771900
 H                 -4.34212300   -3.36699500   -0.60967000
 Fe                -2.53558200   -1.24582700   -0.56537000
 P                 -5.41163600   -0.57555500    1.12488300
 P                 -5.31715400   -1.00777600   -2.47124000
 C                 -5.55398900   -2.22089500    1.92948100
 C                 -5.00595300   -2.49714100    3.19235600
 C                 -6.24788000   -3.23214200    1.24868100
 C                 -5.12532500   -3.77155900    3.74790100
 H                 -4.49851000   -1.71177300    3.74529600
 C                 -6.36682600   -4.50781900    1.80507800
 H                 -6.70183000   -3.00909600    0.28608700
 C                 -5.80067100   -4.77946300    3.05265300
 H                 -4.69708800   -3.97661600    4.72547700
 H                 -6.90800600   -5.28272900    1.26904000
 H                 -5.89470800   -5.77019900    3.48917500
 C                 -5.82076400    0.61359800    2.47249400
 C                 -6.82777900    0.31707300    3.40443900
 C                 -5.25196300    1.89736100    2.47482900
 C                 -7.25238700    1.28197500    4.31939000
 H                 -7.29051200   -0.66375400    3.41074500
 C                 -5.67801200    2.86015600    3.39105200
 H                 -4.47562500    2.15220300    1.76000200
 C                 -6.68172600    2.55719500    4.31414200
 H                 -8.03380100    1.03558200    5.03350900
 H                 -5.22585400    3.84844300    3.38045300
 H                 -7.01694800    3.30892500    5.02361300
 C                 -6.15625800   -2.17519600   -3.63263200
 C                 -7.24581800   -1.69987800   -4.38304800
 C                 -5.80335800   -3.52799700   -3.73676100
 C                 -7.96083400   -2.55522500   -5.21926700
 H                 -7.52493900   -0.65260700   -4.32232700
 C                 -6.52690500   -4.38611700   -4.57014000
 H                 -4.95876700   -3.91756000   -3.17776000
 C                 -7.60600400   -3.90474100   -5.31188700
 H                 -8.79543500   -2.16891900   -5.79857000
 H                 -6.23894300   -5.43181100   -4.64142900
 H                 -8.16574500   -4.57344400   -5.96022200
 C                 -4.83384900    0.39262600   -3.56364200
 C                 -4.35625500    0.19901300   -4.86996600
 C                 -4.97089900    1.69883300   -3.07171700
 C                 -4.00771300    1.29523100   -5.65978900
 H                 -4.26288100   -0.80730800   -5.26904500
 C                 -4.62444800    2.79637100   -3.86338900
 H                 -5.37611100    1.85289300   -2.07608100
 C                 -4.14086700    2.59420800   -5.15763200
 H                 -3.63834300    1.13693600   -6.66961600
 H                 -4.75827300    3.80245400   -3.47643100
 H                 -3.87784200    3.44632400   -5.77865300
 Ni                -6.56755900   -0.34130300   -0.74844500
 C                 -8.05237200    2.65823800   -1.97595300
 C                 -7.93233600    2.86554100   -0.56114900
 C                 -8.31106600    1.38616100   -2.45859200
 C                 -8.08367600    1.82992700    0.31846100
 H                 -7.73987900    3.87269400   -0.20393300
 C                 -8.39112300    0.26224300   -1.59501000
 C                 -8.25371900    0.47657800   -0.16426200
 H                 -8.82694400   -0.66011700   -1.97097100
 H                 -8.45757000    1.24005100   -3.52732500
 H                 -8.03682900    1.99761700    1.38869200
 Br                -9.37502300   -0.71072700    1.01882900
 C                 -7.85600800    3.75870000   -2.91493200
 H                 -8.00782100    3.48666400   -3.98432500
 O                 -7.53203300    4.90126900   -2.61111400

82
Ni(dppf)(e2-F3COC6H4Br)
 C                 -1.65807500    0.57082100    0.00059000
 C                 -3.07897400    0.66689800   -0.00491500
 C                 -3.60640700   -0.31101700    0.90993300
 C                 -2.48344300   -1.00723900    1.47308000
 C                 -1.29094500   -0.46589900    0.90950800
 H                 -0.98215900    1.14535700   -0.61940800
 H                 -3.67088200    1.31938700   -0.63144800
 H                 -2.53816300   -1.84478800    2.15385200
 H                 -0.28547700   -0.81995800    1.09822700
 C                 -1.45700100   -2.30812600   -1.98389600
 C                 -2.14893500   -3.19051500   -1.10161700
 C                 -2.41982200   -1.47308400   -2.62229300
 H                 -0.38366600   -2.24668700   -2.11040500
 C                 -3.54024500   -2.89486400   -1.18368300
 H                 -1.69578000   -3.91793300   -0.44060000
 C                 -3.72204200   -1.82749500   -2.13134600
 H                 -2.20854700   -0.67047900   -3.31497100
 H                 -4.32212100   -3.35751600   -0.59787400
 Fe                -2.53169800   -1.22166800   -0.57528000
 P                 -5.40193100   -0.58243700    1.12664700
 P                 -5.32798400   -1.01980300   -2.46947300
 C                 -5.51483300   -2.22567300    1.94272500
 C                 -4.95021000   -2.49066700    3.20064600
 C                 -6.20761900   -3.24648500    1.27534100
 C                 -5.05008600   -3.76365300    3.76332400
 H                 -4.44469900   -1.69757200    3.74434700
 C                 -6.30744400   -4.52080600    1.83879600
 H                 -6.67710600   -3.03053700    0.31873400
 C                 -5.72332600   -4.78147600    3.08043700
 H                 -4.60821900   -3.96004100    4.73668800
 H                 -6.84777500   -5.30323100    1.31284300
 H                 -5.80200300   -5.77128400    3.52218000
 C                 -5.83314600    0.59726300    2.47726500
 C                 -6.85877400    0.28789900    3.38524800
 C                 -5.26937100    1.88259300    2.50557100
 C                 -7.30573700    1.24121900    4.30158800
 H                 -7.31845100   -0.69475100    3.37107800
 C                 -5.71801500    2.83439900    3.42318600
 H                 -4.47676100    2.14619100    1.81166600
 C                 -6.73936300    2.51854700    4.32208300
 H                 -8.10057600    0.98428900    4.99698300
 H                 -5.26760900    3.82364000    3.43422400
 H                 -7.09088600    3.26102600    5.03347600
 C                 -6.16765900   -2.20400700   -3.61364900
 C                 -7.25638400   -1.73730600   -4.37115700
 C                 -5.82251000   -3.56052200   -3.69254900
 C                 -7.97771500   -2.60477700   -5.18936900
 H                 -7.53046700   -0.68749900   -4.32990600
 C                 -6.55189000   -4.43042200   -4.50842500
 H                 -4.97919700   -3.94381700   -3.12724700
 C                 -7.62997600   -3.95760500   -5.25723800
 H                 -8.81175700   -2.22516900   -5.77390000
 H                 -6.26949500   -5.47881400   -4.56046800
 H                 -8.19454300   -4.63558900   -5.89163800
 C                 -4.85603000    0.36563500   -3.58650900
 C                 -4.37586300    0.15433700   -4.88890300
 C                 -4.99855800    1.67846100   -3.11433800
 C                 -4.02899600    1.23933900   -5.69466400
 H                 -4.27880400   -0.85770800   -5.27232900
 C                 -4.65277900    2.76440600   -3.92159800
 H                 -5.40618200    1.84378800   -2.12132400
 C                 -4.16586000    2.54503500   -5.21163200
 H                 -3.65781500    1.06717100   -6.70157500
 H                 -4.78288100    3.77637100   -3.54889200
 H                 -3.90255200    3.38845600   -5.84440100
 Ni                -6.55884000   -0.36140400   -0.74646100
 C                 -8.12690400    2.65968500   -1.86158300
 C                 -8.07515500    2.82885900   -0.45151100
 C                 -8.29112300    1.43623500   -2.44659800
 C                 -8.20402900    1.73594000    0.36819800
 H                 -7.95447900    3.82593500   -0.04106100
 C                 -8.34428100    0.25750400   -1.63282400
 C                 -8.29223300    0.41212200   -0.19102800
 H                 -8.76285300   -0.64524000   -2.06997800
 H                 -8.38334200    1.36174600   -3.52514700
 H                 -8.20965800    1.85433200    1.44552900
 Br                -9.37902200   -0.89470900    0.90228100
 O                 -7.95598100    3.80654900   -2.67451200
 C                 -9.07763000    4.47501400   -3.01128500
 F                 -9.77820000    4.89791800   -1.93732200
 F                 -9.92083700    3.73299200   -3.76128000
 F                 -8.71743300    5.54787900   -3.72554400

78
Ni(dppf)(e2-PhBr)
 C                 -1.61993200    0.50115700   -0.01008100
 C                 -3.03859200    0.62658600   -0.01698000
 C                 -3.58703200   -0.33444500    0.90314400
 C                 -2.47889700   -1.05024200    1.47143000
 C                 -1.27479600   -0.53730100    0.90552300
 H                 -0.93191200    1.05805400   -0.63295400
 H                 -3.61680400    1.28744100   -0.64763100
 H                 -2.55121800   -1.88234300    2.15727500
 H                 -0.27694900   -0.91085400    1.09719800
 C                 -1.48093500   -2.40670700   -1.96774000
 C                 -2.20634000   -3.26064200   -1.08433200
 C                 -2.41266200   -1.54525400   -2.61767100
 H                 -0.40537400   -2.38020400   -2.08744400
 C                 -3.58684800   -2.92157300   -1.17835500
 H                 -1.78108400   -3.99734100   -0.41511300
 C                 -3.72902300   -1.85412600   -2.13264200
 H                 -2.16944200   -0.75334800   -3.31205000
 H                 -4.38668400   -3.35405300   -0.59397100
 Fe                -2.52991900   -1.27641300   -0.57502200
 P                 -5.38965500   -0.56708800    1.11789900
 P                 -5.31399900   -1.00696600   -2.47686200
 C                 -5.52953400   -2.19741200    1.95796700
 C                 -4.96504300   -2.45612700    3.21726700
 C                 -6.24292100   -3.21439000    1.30714100
 C                 -5.08537800   -3.71952900    3.79740000
 H                 -4.44338400   -1.66492400    3.74842800
 C                 -6.36299100   -4.47934000    1.88753900
 H                 -6.71355100   -3.00158600    0.35056100
 C                 -5.77883200   -4.73425500    3.13031300
 H                 -4.64349100   -3.91077700    4.77183800
 H                 -6.91935500   -5.25875600    1.37389900
 H                 -5.87342300   -5.71667800    3.58536800
 C                 -5.78931800    0.63565100    2.45958700
 C                 -6.81158500    0.35501300    3.38053800
 C                 -5.19975200    1.90969200    2.47198100
 C                 -7.22943900    1.32404700    4.29410100
 H                 -7.29142300   -0.61789500    3.37869900
 C                 -5.61911100    2.87726100    3.38680900
 H                 -4.40891200    2.15163600    1.76819200
 C                 -6.63672400    2.58937300    4.29925800
 H                 -8.02227500    1.08867400    4.99943000
 H                 -5.14848300    3.85718200    3.38538100
 H                 -6.96524100    3.34432000    5.00860900
 C                 -6.14783200   -2.15288300   -3.66497900
 C                 -7.22251100   -1.65638800   -4.42336400
 C                 -5.80830000   -3.50802700   -3.78229100
 C                 -7.93543100   -2.49322600   -5.27997100
 H                 -7.49257800   -0.60734200   -4.35028100
 C                 -6.52944400   -4.34751500   -4.63655300
 H                 -4.97643200   -3.91391700   -3.21547800
 C                 -7.59345700   -3.84507300   -5.38620800
 H                 -8.75907000   -2.09059100   -5.86399200
 H                 -6.25183600   -5.39541500   -4.71752500
 H                 -8.15175100   -4.49935600   -6.05042700
 C                 -4.79502100    0.38853100   -3.56190900
 C                 -4.26360200    0.18745000   -4.84583200
 C                 -4.95021700    1.69716400   -3.08245600
 C                 -3.87292300    1.27716500   -5.62464500
 H                 -4.15965600   -0.82163500   -5.23524200
 C                 -4.55757100    2.78771300   -3.86209100
 H                 -5.40307100    1.85514800   -2.10777600
 C                 -4.01566200    2.57859900   -5.13183200
 H                 -3.46066100    1.11233400   -6.61672700
 H                 -4.68696300    3.79731400   -3.48120500
 H                 -3.71379000    3.42616900   -5.74161000
 Ni                -6.54382300   -0.34840600   -0.75622100
 C                 -8.19573700    2.68134200   -1.94002500
 C                 -8.08686900    2.84991200   -0.52788400
 C                 -8.34669400    1.42338200   -2.47069000
 C                 -8.16751800    1.77438800    0.32436100
 H                 -7.96667800    3.84782800   -0.11266400
 C                 -8.34762700    0.25731000   -1.63647000
 C                 -8.26233000    0.44045600   -0.20388900
 H                 -8.75195900   -0.66690600   -2.04276200
 H                 -8.49459000    1.29605100   -3.54068800
 H                 -8.13536400    1.91196900    1.39941700
 Br                -9.33780400   -0.85128100    0.94048700
 H                 -8.18653400    3.55352800   -2.58819700

82
Ni(dppf)(e2-MeOC6H4Br)
 C                 -1.64289700    0.52571100   -0.02578000
 C                 -3.06313200    0.63271100   -0.03169300
 C                 -3.59751700   -0.32848900    0.89676700
 C                 -2.47944600   -1.02553200    1.46879900
 C                 -1.28293600   -0.50126100    0.89712400
 H                 -0.96308900    1.08662400   -0.65402700
 H                 -3.65090200    1.28103900   -0.66680700
 H                 -2.54025900   -1.85329000    2.16101400
 H                 -0.27998500   -0.86018000    1.09023900
 C                 -1.46781000   -2.39576900   -1.96021200
 C                 -2.18597400   -3.25163700   -1.07280100
 C                 -2.40710900   -1.54763200   -2.61683900
 H                 -0.39236200   -2.35912400   -2.07834600
 C                 -3.56964100   -2.92696900   -1.17124300
 H                 -1.75446200   -3.98016400   -0.39865500
 C                 -3.72114100   -1.86705500   -2.13253600
 H                 -2.17055800   -0.75714400   -3.31507700
 H                 -4.36601100   -3.36357000   -0.58509900
 Fe                -2.53022700   -1.26754200   -0.57613900
 P                 -5.39655200   -0.58359500    1.11271100
 P                 -5.31448000   -1.03674700   -2.48000600
 C                 -5.51732000   -2.20807600    1.96694000
 C                 -4.94974500   -2.44976000    3.22825900
 C                 -6.22055200   -3.23817300    1.32557300
 C                 -5.05675500   -3.70910500    3.81972300
 H                 -4.43615100   -1.64850000    3.75219200
 C                 -6.32743000   -4.49900200    1.91743000
 H                 -6.69413000   -3.03896600    0.36742900
 C                 -5.74008100   -4.73685700    3.16210000
 H                 -4.61239600   -3.88705300    4.79557600
 H                 -6.87603600   -5.28861400    1.41105300
 H                 -5.82444900   -5.71613100    3.62589000
 C                 -5.81614800    0.62445000    2.44343000
 C                 -6.84329800    0.33943600    3.35781300
 C                 -5.23890500    1.90411300    2.45291700
 C                 -7.27776500    1.30978200    4.26215000
 H                 -7.31341300   -0.63838800    3.35790200
 C                 -5.67514700    2.87319000    3.35845100
 H                 -4.44454600    2.14942600    1.75427700
 C                 -6.69722400    2.58091300    4.26446400
 H                 -8.07370100    1.07086600    4.96280800
 H                 -5.21359000    3.85742100    3.35508000
 H                 -7.03834600    3.33667200    4.96698900
 C                 -6.13606100   -2.19151600   -3.66823100
 C                 -7.18952800   -1.69718800   -4.45728200
 C                 -5.81336900   -3.55345900   -3.75014800
 C                 -7.89846500   -2.54318500   -5.30833000
 H                 -7.44545200   -0.64296300   -4.41377600
 C                 -6.52972200   -4.40148100   -4.59987400
 H                 -4.99744000   -3.95814000   -3.15973200
 C                 -7.57323800   -3.90141200   -5.37948900
 H                 -8.70525400   -2.14210700   -5.91645700
 H                 -6.26439500   -5.45429600   -4.65384200
 H                 -8.12794000   -4.56238600   -6.04010900
 C                 -4.81691100    0.36652700   -3.56387000
 C                 -4.26251500    0.17237200   -4.83930900
 C                 -5.02285700    1.67311600   -3.09846800
 C                 -3.89855500    1.26819900   -5.62229200
 H                 -4.12176900   -0.83595600   -5.21911200
 C                 -4.66314800    2.77010400   -3.88472100
 H                 -5.49116900    1.82519300   -2.13034400
 C                 -4.09678500    2.56818900   -5.14468300
 H                 -3.46702900    1.10924200   -6.60716700
 H                 -4.84463500    3.77668900   -3.51908300
 H                 -3.82063300    3.42045100   -5.76011000
 Ni                -6.55357000   -0.39617500   -0.76183400
 C                 -8.22692500    2.58816900   -1.98019600
 C                 -8.13532700    2.77406500   -0.56700100
 C                 -8.36587900    1.33117400   -2.50953400
 C                 -8.21917000    1.70325500    0.28780900
 H                 -8.00565900    3.77893900   -0.17441100
 C                 -8.35566200    0.17156800   -1.66400600
 C                 -8.29592700    0.36419900   -0.23173200
 H                 -8.74617000   -0.75798900   -2.07110600
 H                 -8.48813800    1.21966300   -3.58299300
 H                 -8.19014200    1.84919700    1.36180500
 Br                -9.36163500   -0.92892800    0.91299500
 O                 -8.14681100    3.68159700   -2.82416100
 C                 -9.28263600    4.54258800   -2.78078500
 H                 -9.44696200    4.96249100   -1.77821400
 H                 -9.08489500    5.36181300   -3.47814500
 H                -10.19390200    4.01220200   -3.09332900

90
Ni(dppf)(e2-PhNHC6H4Br)
 C                 -1.70816000    0.58135300   -0.32398200
 C                 -3.12166400    0.67484600   -0.17390400
 C                 -3.54852600   -0.32426700    0.76983800
 C                 -2.37160100   -1.03290400    1.18880500
 C                 -1.24589200   -0.47695800    0.51333000
 H                 -1.10331700    1.17224200   -0.99968300
 H                 -3.77198600    1.34117200   -0.72216200
 H                 -2.35481900   -1.88534600    1.85275400
 H                 -0.22616100   -0.83331400    0.58464800
 C                 -1.73134300   -2.22736900   -2.40696100
 C                 -2.30346300   -3.14391500   -1.47499300
 C                 -2.77207100   -1.38661800   -2.89947500
 H                 -0.68132700   -2.14688400   -2.65790400
 C                 -3.69738100   -2.86445000   -1.38132000
 H                 -1.76648700   -3.88374000   -0.89544500
 C                 -4.00240200   -1.77176300   -2.26730700
 H                 -2.65155800   -0.55859100   -3.58393300
 H                 -4.39770100   -3.34954700   -0.71512400
 Fe                -2.64032700   -1.19611500   -0.84824600
 P                 -5.30693000   -0.62282900    1.18981000
 P                 -5.66054300   -1.00989200   -2.38537800
 C                 -5.25778800   -2.22460700    2.09252600
 C                 -4.55590100   -2.40749400    3.29501400
 C                 -5.95878300   -3.30678300    1.54054800
 C                 -4.53696300   -3.65654400    3.91733100
 H                 -4.03287800   -1.57055100    3.74937900
 C                 -5.93617600   -4.55779100    2.16083300
 H                 -6.53407600   -3.15491000    0.63071000
 C                 -5.22159700   -4.73460700    3.34766600
 H                 -3.99125700   -3.78799800    4.84806000
 H                 -6.48437800   -5.38763100    1.72291500
 H                 -5.20669200   -5.70612600    3.83462300
 C                 -5.61676900    0.62877500    2.51278000
 C                 -6.46264300    0.33694700    3.59463900
 C                 -5.15535600    1.94583800    2.35419200
 C                 -6.82852700    1.33549300    4.49921800
 H                 -6.84647000   -0.66843400    3.72817900
 C                 -5.52344400    2.94298200    3.25867600
 H                 -4.50496500    2.19947100    1.52279600
 C                 -6.36268300    2.64202000    4.33426600
 H                 -7.48224700    1.08969800    5.33209300
 H                 -5.15241900    3.95560800    3.12210000
 H                 -6.65124200    3.41887900    5.03731400
 C                 -6.51354500   -2.08956200   -3.62151800
 C                 -7.56888900   -1.56391600   -4.38658000
 C                 -6.21038000   -3.45422400   -3.74259100
 C                 -8.29843000   -2.37938700   -5.25087100
 H                 -7.81710300   -0.51087300   -4.31662700
 C                 -6.94575100   -4.27103100   -4.60557700
 H                 -5.39371400   -3.88530200   -3.17177400
 C                 -7.99165500   -3.73860600   -5.36120400
 H                 -9.10580100   -1.95003000   -5.83866800
 H                 -6.69368100   -5.32516600   -4.68930000
 H                 -8.56125900   -4.37543900   -6.03269600
 C                 -5.34268700    0.54141600   -3.33025300
 C                 -4.93173900    0.54310200   -4.67301100
 C                 -5.53030300    1.76779400   -2.67351900
 C                 -4.68824100    1.74840300   -5.33394200
 H                 -4.81026000   -0.39779500   -5.20268300
 C                 -5.28433600    2.97270700   -3.33472800
 H                 -5.89909900    1.77405500   -1.65114600
 C                 -4.86032900    2.96406300   -4.66452200
 H                 -4.37240300    1.73940300   -6.37384600
 H                 -5.45326500    3.91346000   -2.81853900
 H                 -4.68273100    3.90051000   -5.18617300
 Ni                -6.72454800   -0.56795800   -0.50441700
 C                 -8.87551300    2.13356700   -1.67515000
 C                 -8.54427400    2.43491500   -0.31265700
 C                 -8.99118800    0.81447200   -2.05628500
 C                 -8.38980300    1.44645700    0.62652100
 H                 -8.43791700    3.47706000   -0.01764000
 C                 -8.70025800   -0.25005900   -1.14144100
 C                 -8.43070400    0.06133300    0.24226600
 H                 -9.04514500   -1.24525800   -1.41254500
 H                 -9.33440600    0.55983800   -3.05182600
 H                 -8.19734100    1.69881700    1.66368900
 Br                -9.20444800   -1.19182300    1.64306800
 N                 -9.09996300    3.23209400   -2.53391400
 H                 -9.57785900    4.00670600   -2.08961500
 C                 -9.23130100    3.20582900   -3.92666400
 C                -10.13996300    4.08130700   -4.55013600
 C                 -8.42969600    2.38154700   -4.74052200
 C                -10.24575600    4.12657500   -5.93961100
 H                -10.76743500    4.72363200   -3.93527000
 C                 -8.55460000    2.42502300   -6.12689500
 H                 -7.68680100    1.74032200   -4.28530000
 C                 -9.46243500    3.29258100   -6.74144500
 H                -10.95576000    4.81236300   -6.39551500
 H                 -7.91807100    1.78122000   -6.72890900
 H                 -9.55386800    3.32197900   -7.82351000

86
Ni(dppf)(e2-Me2NC6HBr)
 C                 -1.61996500    0.45999000   -0.07034100
 C                 -3.03753000    0.59283300   -0.03086300
 C                 -3.56201800   -0.37590800    0.89515800
 C                 -2.44053000   -1.10504700    1.41827500
 C                 -1.25180000   -0.59179000    0.82071600
 H                 -0.94898300    1.02092000   -0.70804300
 H                 -3.63084000    1.26312600   -0.63677100
 H                 -2.49620900   -1.94507500    2.09596200
 H                 -0.25057000   -0.97302200    0.97615100
 C                 -1.56493200   -2.42207100   -2.07254900
 C                 -2.26245000   -3.28361700   -1.17387100
 C                 -2.51506300   -1.54779000   -2.67723500
 H                 -0.49418000   -2.39909400   -2.23028800
 C                 -3.64374400   -2.93654200   -1.21376400
 H                 -1.81680300   -4.03013700   -0.52920700
 C                 -3.81443100   -1.85597200   -2.14845800
 H                 -2.29368800   -0.74688000   -3.36873100
 H                 -4.42374100   -3.36772600   -0.60204100
 Fe                -2.55764400   -1.30535600   -0.62836900
 P                 -5.35831500   -0.60261800    1.16663300
 P                 -5.41230000   -1.00804000   -2.42733200
 C                 -5.47104300   -2.22679700    2.02432000
 C                 -4.86871400   -2.47700600    3.26774900
 C                 -6.20322700   -3.24870600    1.40238700
 C                 -4.97158500   -3.73622700    3.86036700
 H                 -4.32966700   -1.68267400    3.77646700
 C                 -6.30546800   -4.50955900    1.99497500
 H                 -6.70299500   -3.04247500    0.45894200
 C                 -5.68462100   -4.75567300    3.22166500
 H                 -4.50005200   -3.92069100    4.82217700
 H                 -6.87693000   -5.29254000    1.50375200
 H                 -5.76561500   -5.73487800    3.68624800
 C                 -5.70763000    0.61188100    2.51383100
 C                 -6.71119000    0.34664400    3.45989100
 C                 -5.10294700    1.87916800    2.50916500
 C                 -7.09773600    1.32365800    4.37852200
 H                 -7.20133100   -0.62090300    3.47376100
 C                 -5.49118800    2.85501900    3.42909400
 H                 -4.32435100    2.10978100    1.78834300
 C                 -6.49164900    2.58263000    4.36503100
 H                 -7.87674600    1.09966800    5.10275600
 H                 -5.00901600    3.82922700    3.41344800
 H                 -6.79591100    3.34413700    5.07821200
 C                 -6.24658700   -2.10984800   -3.65691100
 C                 -7.28307100   -1.57636900   -4.44238200
 C                 -5.94914700   -3.47548600   -3.77119300
 C                 -8.00002300   -2.38654700   -5.32126300
 H                 -7.51986700   -0.51950800   -4.37206100
 C                 -6.67312600   -4.28774100   -4.64883200
 H                 -5.14659700   -3.91071000   -3.18407900
 C                 -7.69964200   -3.74830000   -5.42495900
 H                 -8.79358100   -1.95456000   -5.92574900
 H                 -6.42672400   -5.34361800   -4.72752800
 H                 -8.26001600   -4.38135900   -6.10771000
 C                 -4.93250000    0.44703800   -3.45310700
 C                 -4.41658400    0.32020800   -4.75304100
 C                 -5.11257600    1.72847300   -2.91225400
 C                 -4.06352800    1.45506100   -5.48468100
 H                 -4.29842300   -0.66604200   -5.19362300
 C                 -4.75884600    2.86455000   -3.64415000
 H                 -5.55828900    1.83263900   -1.92731900
 C                 -4.23060600    2.72837600   -4.92947000
 H                 -3.66338200    1.34698700   -6.48949800
 H                 -4.92586200    3.84951900   -3.21792100
 H                 -3.96201100    3.61087000   -5.50431100
 Ni                -6.59267900   -0.41151700   -0.65877600
 C                 -8.28091600    2.55759800   -1.95194800
 C                 -8.07097900    2.77052400   -0.54492800
 C                 -8.49873700    1.26531900   -2.38787100
 C                 -8.13410700    1.74492400    0.36244000
 H                 -7.84712700    3.77089500   -0.18669100
 C                 -8.44325500    0.14588200   -1.48982000
 C                 -8.29547100    0.38614300   -0.07805900
 H                 -8.86772000   -0.79355200   -1.83607500
 H                 -8.72911900    1.06137200   -3.42691600
 H                 -8.01080700    1.94171400    1.42201300
 Br                -9.34139800   -0.81342400    1.18065300
 N                 -8.19593200    3.66952100   -2.82819800
 C                 -8.23197400    3.37929800   -4.25264900
 H                 -7.98421000    4.29106500   -4.80643500
 H                 -7.48470100    2.62097800   -4.49967700
 H                 -9.22125100    3.03019000   -4.60258400
 C                 -9.02313500    4.82751900   -2.49164800
 H                 -8.69765000    5.69038900   -3.08350200
 H                -10.09412400    4.65036000   -2.69801200
 H                 -8.92346100    5.09044100   -1.43713000

84
Oxidative Addition Transition State - SO2Me
 C                 -0.36514300    0.59544700    0.32086900
 C                 -1.78050500    0.56521100    0.17642400
 C                 -2.29139600   -0.53801500    0.94541900
 C                 -1.16584800   -1.18061200    1.56492500
 C                  0.01390000   -0.48198500    1.17728500
 H                  0.30844900    1.28145900   -0.17602500
 H                 -2.38317700    1.22072500   -0.43858300
 H                 -1.20411200   -2.07469100    2.17074800
 H                  1.02692800   -0.75942500    1.43959800
 C                  0.31842000   -1.95466500   -1.91342500
 C                 -0.22202500   -3.02321000   -1.13725600
 C                 -0.76348100   -1.27168600   -2.54068500
 H                  1.36298200   -1.67892000   -1.97873100
 C                 -1.63988600   -2.99846400   -1.27167000
 H                  0.33959600   -3.70191400   -0.50838300
 C                 -1.98610400   -1.91112400   -2.14695800
 H                 -0.69036300   -0.39555100   -3.17021000
 H                 -2.33753700   -3.65754600   -0.77410200
 Fe                -0.99483400   -1.21396300   -0.48556200
 P                 -4.06456600   -0.94282300    0.99223600
 P                 -3.68267900   -1.37856500   -2.56011100
 C                 -4.14673000   -2.72944400    1.40930900
 C                 -3.66639500   -3.23344300    2.62878200
 C                 -4.70991500   -3.61125800    0.47629600
 C                 -3.71366900   -4.60341000    2.88890100
 H                 -3.26991300   -2.55462800    3.37867400
 C                 -4.75788300   -4.98197200    0.73844600
 H                 -5.12044400   -3.22030900   -0.44855200
 C                 -4.25252700   -5.47989200    1.94137500
 H                 -3.33783900   -4.98639400    3.83398800
 H                 -5.19728600   -5.65324900    0.00573700
 H                 -4.29120800   -6.54596900    2.14879500
 C                 -4.66036400   -0.12538900    2.52196400
 C                 -5.89206600   -0.52892700    3.06486200
 C                 -3.98715300    0.96953300    3.08427000
 C                 -6.43530300    0.15145800    4.15413100
 H                 -6.43391700   -1.35924700    2.62307600
 C                 -4.53589000    1.64752400    4.17545200
 H                 -3.03795000    1.29775300    2.67142200
 C                 -5.76034500    1.24211300    4.71098600
 H                 -7.38998700   -0.16807200    4.56321500
 H                 -4.00521700    2.49313500    4.60503600
 H                 -6.18793200    1.77269100    5.55756600
 C                 -4.42784800   -2.87008600   -3.32501500
 C                 -5.80913200   -3.06150300   -3.16052500
 C                 -3.67760200   -3.82533500   -4.02906400
 C                 -6.43348800   -4.18448700   -3.70679000
 H                 -6.38914400   -2.34723100   -2.57859500
 C                 -4.30522700   -4.94722000   -4.57218000
 H                 -2.60492000   -3.69714300   -4.14419100
 C                 -5.68274000   -5.12677800   -4.41353700
 H                 -7.50190400   -4.32560200   -3.56833700
 H                 -3.71850900   -5.68355100   -5.11500400
 H                 -6.16734800   -6.00412900   -4.83356500
 C                 -3.39744500   -0.17540900   -3.92526700
 C                 -3.29832100   -0.54210100   -5.27499200
 C                 -3.29867600    1.18096200   -3.57478300
 C                 -3.10665600    0.43644200   -6.25330900
 H                 -3.38406500   -1.58436000   -5.56779200
 C                 -3.11104900    2.15860900   -4.55226900
 H                 -3.40968800    1.47439300   -2.53547800
 C                 -3.01508800    1.78429100   -5.89540900
 H                 -3.03908800    0.14448200   -7.29806400
 H                 -3.08374700    3.20603200   -4.26539200
 H                 -2.88277200    2.54275000   -6.66228700
 Ni                -4.97958500   -0.41214400   -0.96129000
 C                 -5.93402100    3.46577900   -1.45598000
 C                 -6.03511700    3.21376800   -0.06809800
 C                 -6.10116500    2.45432800   -2.39182200
 C                 -6.22525000    1.92123500    0.38923800
 H                 -5.90425500    4.02972900    0.63631100
 C                 -6.30331600    1.13630600   -1.94392400
 C                 -6.22755000    0.86618800   -0.54817200
 H                 -6.58930700    0.37016300   -2.65916500
 H                 -6.08509800    2.67674000   -3.45365200
 H                 -6.26636200    1.70970200    1.45086600
 Br                -7.79270300   -1.07229900   -0.15884200
 C                 -7.20172600    5.89150800   -2.20474400
 H                 -7.03475900    6.92261800   -2.52981800
 H                 -7.77760100    5.34439800   -2.95489700
 H                 -7.71263800    5.87614200   -1.23888100
 S                 -5.57998100    5.11974600   -2.02539200
 O                 -4.98265400    5.02445300   -3.37427600
 O                 -4.86199400    5.83288200   -0.95067900

81
Oxidative Addition Transition State - CF3
 C                 -0.27384300    0.47751900    0.32493200
 C                 -1.68914800    0.50513300    0.17482600
 C                 -2.24758200   -0.57678900    0.94036000
 C                 -1.15182600   -1.26481900    1.56374300
 C                  0.05740800   -0.61532700    1.18153000
 H                  0.42953000    1.13513500   -0.16913700
 H                 -2.26077000    1.18623200   -0.44153000
 H                 -1.23085400   -2.15682800    2.16888100
 H                  1.05722000   -0.93403000    1.44777400
 C                  0.31396800   -2.08965000   -1.91351700
 C                 -0.27215100   -3.13891300   -1.14414900
 C                 -0.73725800   -1.36043200   -2.54128500
 H                  1.36910000   -1.85599000   -1.97358300
 C                 -1.68715400   -3.05597400   -1.28354800
 H                  0.25922900   -3.84216000   -0.51599100
 C                 -1.98625800   -1.95149900   -2.15391000
 H                 -0.62626100   -0.48405300   -3.16499700
 H                 -2.41323100   -3.68699200   -0.79061200
 Fe                -0.97317000   -1.30159900   -0.48768600
 P                 -4.03682200   -0.91019800    0.99419400
 P                 -3.66139100   -1.35190700   -2.56024100
 C                 -4.17740400   -2.68467000    1.44608000
 C                 -3.74174900   -3.17482900    2.68736500
 C                 -4.73252900   -3.57246800    0.51349100
 C                 -3.82788100   -4.53804500    2.97309000
 H                 -3.34826400   -2.49025400    3.43353400
 C                 -4.81840400   -4.93605100    0.80084000
 H                 -5.10910600   -3.19081200   -0.43001700
 C                 -4.35975400   -5.42082300    2.02790600
 H                 -3.48723000   -4.91010100    3.93573300
 H                 -5.25243000   -5.61249600    0.06966900
 H                 -4.42937900   -6.48140500    2.25468300
 C                 -4.58490200   -0.03161500    2.50973200
 C                 -5.82990500   -0.35986300    3.07299500
 C                 -3.84889300    1.03514700    3.04772500
 C                 -6.32350900    0.36699100    4.15620800
 H                 -6.42061200   -1.16662600    2.65135200
 C                 -4.34827400    1.75976600    4.13244200
 H                 -2.88649300    1.30387300    2.62293500
 C                 -5.58621000    1.42932200    4.68773200
 H                 -7.28903800    0.10547200    4.58066400
 H                 -3.76718100    2.58164700    4.54250700
 H                 -5.97516600    1.99593700    5.52953500
 C                 -4.44408700   -2.79290400   -3.38330700
 C                 -5.82420100   -2.97418500   -3.19871100
 C                 -3.72324400   -3.72125500   -4.15166200
 C                 -6.47741000   -4.05629900   -3.79205100
 H                 -6.38143400   -2.28583000   -2.56589100
 C                 -4.37957100   -4.80159500   -4.74252300
 H                 -2.65058400   -3.60475300   -4.28013300
 C                 -5.75676200   -4.96813900   -4.56644400
 H                 -7.54471500   -4.18920000   -3.63805400
 H                 -3.81568700   -5.51610600   -5.33628500
 H                 -6.26385000   -5.81309800   -5.02450900
 C                 -3.32124400   -0.10843400   -3.87699500
 C                 -3.16194000   -0.43355000   -5.23148800
 C                 -3.23172000    1.23604300   -3.48179500
 C                 -2.91985000    0.57203000   -6.17025600
 H                 -3.23961600   -1.46562200   -5.55943400
 C                 -2.98955800    2.24029600   -4.41929700
 H                 -3.39089100    1.49848200   -2.44061900
 C                 -2.83342200    1.90757800   -5.76749800
 H                 -2.80640000    0.31098000   -7.21913900
 H                 -2.95945100    3.27709300   -4.09622600
 H                 -2.65718300    2.68722100   -6.50369100
 Ni                -4.95205900   -0.39418400   -0.96090500
 C                 -5.98167000    3.41271400   -1.68594700
 C                 -5.99938400    3.24534000   -0.28159100
 C                 -6.19224900    2.32910500   -2.52722700
 C                 -6.16000400    1.98900700    0.28041200
 H                 -5.85442400    4.10848300    0.36149800
 C                 -6.35117300    1.04094600   -1.98148700
 C                 -6.21133200    0.87188200   -0.57649000
 H                 -6.68664000    0.23223700   -2.62340200
 H                 -6.26685800    2.47421000   -3.59991000
 H                 -6.14756400    1.85623000    1.35596400
 Br                -7.75709600   -1.08557600   -0.03158200
 C                 -5.64173900    4.74504800   -2.27256900
 F                 -4.29131000    4.87927900   -2.45074700
 F                 -6.19892500    4.93999900   -3.48966400
 F                 -6.01844400    5.77726100   -1.48350800

83
Oxidative Addition Transition State - Ac
 C                 -0.36325500    0.63229600    0.22323200
 C                 -1.78056700    0.60664400    0.09710800
 C                 -2.28887200   -0.47500000    0.89776200
 C                 -1.15952700   -1.10801600    1.51997900
 C                  0.01990700   -0.42663100    1.10102400
 H                  0.30887200    1.30152000   -0.29808000
 H                 -2.39124900    1.24945800   -0.52378500
 H                 -1.19397600   -1.98822700    2.14594300
 H                  1.03448100   -0.70381300    1.35789100
 C                  0.28230600   -1.98965900   -1.94500100
 C                 -0.26330700   -3.02846700   -1.13351800
 C                 -0.79766500   -1.31623300   -2.58625900
 H                  1.32898000   -1.72593400   -2.02565200
 C                 -1.68185100   -2.99271000   -1.26056100
 H                  0.29511700   -3.69354300   -0.48737300
 C                 -2.02491000   -1.92995600   -2.16643800
 H                 -0.71776500   -0.46159900   -3.24350600
 H                 -2.38141100   -3.63029900   -0.73922600
 Fe                -1.01132300   -1.19375700   -0.53062800
 P                 -4.06481100   -0.87446300    0.93241900
 P                 -3.72727600   -1.41381200   -2.60505400
 C                 -4.15562000   -2.65848000    1.37506900
 C                 -3.65833300   -3.15947700    2.58928000
 C                 -4.75279500   -3.54233500    0.46498900
 C                 -3.72003200   -4.52601500    2.86438800
 H                 -3.23711100   -2.47960800    3.32466800
 C                 -4.81604400   -4.90991700    0.74149600
 H                 -5.17328700   -3.15534600   -0.45725100
 C                 -4.29185800   -5.40412000    1.93764300
 H                 -3.32938200   -4.90542800    3.80499400
 H                 -5.27895700   -5.58134800    0.02338900
 H                 -4.34031400   -6.46766000    2.15600100
 C                 -4.67070100   -0.05696700    2.46076100
 C                 -5.89968200   -0.47215200    3.00140600
 C                 -4.02304700    1.05761300    3.01314300
 C                 -6.46579500    0.21450300    4.07491600
 H                 -6.41987600   -1.32384500    2.57330000
 C                 -4.59297500    1.74271700    4.08911100
 H                 -3.07611700    1.39563500    2.60252600
 C                 -5.81535700    1.32586000    4.62038200
 H                 -7.41759700   -0.11641200    4.48189000
 H                 -4.08016800    2.60309400    4.51147200
 H                 -6.25954100    1.86172100    5.45499000
 C                 -4.45312600   -2.94887000   -3.30563000
 C                 -5.84052600   -3.12334200   -3.18685200
 C                 -3.68501300   -3.94184800   -3.93448500
 C                 -6.45217100   -4.27086000   -3.69558700
 H                 -6.43439800   -2.36835100   -2.67705400
 C                 -4.29944400   -5.08820100   -4.44040300
 H                 -2.60929200   -3.82103500   -4.02500600
 C                 -5.68270200   -5.25401800   -4.32175200
 H                 -7.52666800   -4.39750900   -3.59412700
 H                 -3.69827000   -5.85301100   -4.92507400
 H                 -6.15752000   -6.14976000   -4.71334900
 C                 -3.41575700   -0.31515000   -4.05449800
 C                 -3.49039400   -0.74734400   -5.38574500
 C                 -3.10355000    1.02824400   -3.78878000
 C                 -3.25835000    0.15218800   -6.42989700
 H                 -3.73714200   -1.77980800   -5.61283800
 C                 -2.86375500    1.92269300   -4.83132500
 H                 -3.07690900    1.37787700   -2.76200400
 C                 -2.94375500    1.48502700   -6.15671200
 H                 -3.32763400   -0.19134600   -7.45870900
 H                 -2.64128700    2.96236600   -4.60685900
 H                 -2.77111900    2.18268600   -6.97172700
 Ni                -4.97008900   -0.35030500   -1.03683200
 C                 -5.48817100    3.66758300   -1.25664300
 C                 -5.84365700    3.28787300    0.06804700
 C                 -5.59619800    2.72042300   -2.27799900
 C                 -6.20112600    1.99002600    0.37933000
 H                 -5.80404000    4.01661900    0.87215300
 C                 -5.98111300    1.39943500   -2.00218100
 C                 -6.13865200    1.01258500   -0.63950200
 H                 -6.25113700    0.73958600   -2.82084800
 H                 -5.41773100    3.03269500   -3.30187500
 H                 -6.43528200    1.70482200    1.39743900
 Br                -7.63901900   -0.79129100   -0.52954200
 C                 -5.03346800    5.03855300   -1.60978900
 O                 -4.66707200    5.31571500   -2.74914300
 C                 -5.01363400    6.10164000   -0.52357500
 H                 -6.01259100    6.24771900   -0.09515500
 H                 -4.34651400    5.81215400    0.29789400
 H                 -4.66401200    7.04247600   -0.95401300

84
Oxidative Addition Transition State - CO2Me
 C                 -0.39532800    0.66726800    0.22700100
 C                 -1.81257300    0.63132200    0.10252800
 C                 -2.31136000   -0.45910900    0.89709800
 C                 -1.17632200   -1.08721400    1.51376600
 C                 -0.00275600   -0.39409500    1.09765800
 H                  0.27088800    1.34524000   -0.29061300
 H                 -2.42906800    1.27344100   -0.51329900
 H                 -1.20325300   -1.97137100    2.13452500
 H                  1.01427700   -0.66493900    1.35156500
 C                  0.26735000   -1.93532600   -1.95939700
 C                 -0.26767200   -2.98356100   -1.15297600
 C                 -0.81969600   -1.26726800   -2.59430300
 H                  1.31160000   -1.66239300   -2.04080400
 C                 -1.68675900   -2.95917800   -1.27681100
 H                  0.29781600   -3.64769300   -0.51202800
 C                 -2.04077200   -1.89400100   -2.17572300
 H                 -0.74834300   -0.40838500   -3.24700800
 H                 -2.37974100   -3.60571600   -0.75755300
 Fe                -1.02993600   -1.15892900   -0.53756400
 P                 -4.08431200   -0.87209500    0.93361800
 P                 -3.74857400   -1.38946400   -2.60671900
 C                 -4.15884300   -2.65889600    1.36800400
 C                 -3.65613900   -3.16149700    2.57929200
 C                 -4.74907700   -3.54341200    0.45413300
 C                 -3.70554300   -4.52987100    2.84764600
 H                 -3.24040600   -2.48156200    3.31772600
 C                 -4.79990100   -4.91288700    0.72373600
 H                 -5.17434000   -3.15504500   -0.46529800
 C                 -4.27032000   -5.40840000    1.91697400
 H                 -3.31086000   -4.91049400    3.78608300
 H                 -5.25767000   -5.58476200    0.00274900
 H                 -4.30930000   -6.47338300    2.13015400
 C                 -4.69247900   -0.06669800    2.46742400
 C                 -5.91463500   -0.49690400    3.01172800
 C                 -4.05379700    1.05222400    3.02144800
 C                 -6.48252200    0.17895600    4.09111800
 H                 -6.42833100   -1.35161800    2.58186400
 C                 -4.62577500    1.72671000    4.10296500
 H                 -3.11287200    1.40249700    2.60736200
 C                 -5.84098000    1.29453900    4.63837500
 H                 -7.42902300   -0.16344300    4.50096200
 H                 -4.12066100    2.59144200    4.52559500
 H                 -6.28689900    1.82243000    5.47712600
 C                 -4.46300700   -2.92689300   -3.31415700
 C                 -5.84768400   -3.11716200   -3.18775000
 C                 -3.68828500   -3.90772800   -3.95391000
 C                 -6.45016500   -4.26794500   -3.70008000
 H                 -6.44655700   -2.37262900   -2.66844000
 C                 -4.29354000   -5.05735800   -4.46343200
 H                 -2.61442200   -3.77503200   -4.04969800
 C                 -5.67418600   -5.23874500   -4.33735600
 H                 -7.52253100   -4.40692400   -3.59243500
 H                 -3.68722100   -5.81274300   -4.95641600
 H                 -6.14188300   -6.13708100   -4.73160500
 C                 -3.44998300   -0.27948900   -4.05025500
 C                 -3.51946800   -0.70434900   -5.38413300
 C                 -3.15320100    1.06574500   -3.77617600
 C                 -3.29734200    0.20409200   -6.42274200
 H                 -3.75487200   -1.73803600   -5.61763100
 C                 -2.92256900    1.96898500   -4.81323400
 H                 -3.13152900    1.40909400   -2.74709200
 C                 -2.99740300    1.53858400   -6.14129900
 H                 -3.36274500   -0.13380400   -7.45367800
 H                 -2.71050600    3.00956100   -4.58262300
 H                 -2.83211200    2.24301900   -6.95201800
 Ni                -4.99774000   -0.34607600   -1.03155300
 C                 -5.59373100    3.65370600   -1.25381000
 C                 -5.92223000    3.27868900    0.07760900
 C                 -5.68754900    2.71052300   -2.27582000
 C                 -6.25185500    1.97526700    0.39278000
 H                 -5.88080200    4.02415700    0.86467200
 C                 -6.04253100    1.38095700   -1.99096800
 C                 -6.18413300    0.99781900   -0.62632700
 H                 -6.31151000    0.71568800   -2.80532000
 H                 -5.52628400    3.02363500   -3.30223300
 H                 -6.46989300    1.68700100    1.41360300
 Br                -7.66332400   -0.83026900   -0.50410100
 C                 -5.18519400    5.02908600   -1.61600600
 O                 -4.83298400    5.38358000   -2.73004300
 O                 -5.22777300    5.87949600   -0.56175200
 C                 -4.83892900    7.23105800   -0.84533500
 H                 -3.80701700    7.27347300   -1.20767400
 H                 -5.49737200    7.67587700   -1.59788600
 H                 -4.92968700    7.76809200    0.10068100

80
Oxidative Addition Transition State - CHO
 C                 -0.33376000    0.61885500    0.17192000
 C                 -1.75100100    0.60424200    0.04427400
 C                 -2.27012300   -0.46073200    0.86007600
 C                 -1.14730300   -1.09476100    1.49323600
 C                  0.03868500   -0.43038700    1.06569600
 H                  0.34487900    1.27435600   -0.35822300
 H                 -2.35493900    1.24414100   -0.58607200
 H                 -1.19005600   -1.96558300    2.13164200
 H                  1.05036800   -0.71289200    1.32800000
 C                  0.29131100   -2.04104400   -1.95596100
 C                 -0.26492200   -3.06280600   -1.13016300
 C                 -0.78144600   -1.36711300   -2.60862800
 H                  1.34045800   -1.78804600   -2.03874300
 C                 -1.68284800   -3.01596300   -1.25971900
 H                  0.28650300   -3.72343800   -0.47354100
 C                 -2.01478800   -1.96334000   -2.18130200
 H                 -0.69296000   -0.52257600   -3.27768500
 H                 -2.38906400   -3.63933300   -0.73039400
 Fe                -0.99753700   -1.21257200   -0.55567900
 P                 -4.04938900   -0.84453000    0.89804000
 P                 -3.71102900   -1.43887700   -2.63092400
 C                 -4.15792600   -2.62225100    1.36094500
 C                 -3.66401700   -3.11229600    2.58107000
 C                 -4.76391300   -3.51225600    0.46269100
 C                 -3.73727400   -4.47466000    2.87346100
 H                 -3.23641500   -2.42703700    3.30770100
 C                 -4.83869000   -4.87563200    0.75664000
 H                 -5.18289100   -3.13422900   -0.46387800
 C                 -4.31749300   -5.35935600    1.95833600
 H                 -3.34917200   -4.84541600    3.81854600
 H                 -5.30820300   -5.55195500    0.04748000
 H                 -4.37483300   -6.41963500    2.18996900
 C                 -4.65251300   -0.00264500    2.41352400
 C                 -5.88078300   -0.40768500    2.96351400
 C                 -4.00245500    1.12034100    2.94573000
 C                 -6.44413700    0.29789100    4.02620000
 H                 -6.40234500   -1.26636500    2.55135100
 C                 -4.56948700    1.82397200    4.01115000
 H                 -3.05598800    1.45061000    2.52782600
 C                 -5.79138900    1.41754800    4.55151100
 H                 -7.39550200   -0.02495100    4.44055800
 H                 -4.05499900    2.69086700    4.41766000
 H                 -6.23349100    1.96819400    5.37751900
 C                 -4.44980500   -2.97626100   -3.31202500
 C                 -5.84013200   -3.13214700   -3.20240400
 C                 -3.68852600   -3.98815700   -3.91870400
 C                 -6.46144600   -4.28011700   -3.69807700
 H                 -6.42907100   -2.36213200   -2.70993900
 C                 -4.31271800   -5.13487400   -4.41172100
 H                 -2.61071100   -3.88191700   -4.00208100
 C                 -5.69880300   -5.28222000   -4.30218400
 H                 -7.53819200   -4.39216900   -3.60371100
 H                 -3.71685500   -5.91430100   -4.87931700
 H                 -6.18112800   -6.17829300   -4.68365000
 C                 -3.38573000   -0.36301200   -4.09415200
 C                 -3.44747800   -0.81827600   -5.41830400
 C                 -3.06666400    0.98255700   -3.84803300
 C                 -3.19429500    0.06002600   -6.47537100
 H                 -3.69865500   -1.85302200   -5.62966300
 C                 -2.80389900    1.85523500   -4.90357000
 H                 -3.04898100    1.35003500   -2.82717400
 C                 -2.87017700    1.39446000   -6.22187300
 H                 -3.25320200   -0.30148700   -7.49859900
 H                 -2.56947300    2.89579100   -4.69575300
 H                 -2.67838300    2.07513400   -7.04686600
 Ni                -4.94985800   -0.34280800   -1.07969200
 C                 -5.50097900    3.66856400   -1.34362200
 C                 -5.85185700    3.30703900   -0.01487400
 C                 -5.58928600    2.71505000   -2.36198500
 C                 -6.19541100    2.01093500    0.31241000
 H                 -5.81685400    4.06377900    0.76708900
 C                 -5.96082400    1.39617900   -2.06892300
 C                 -6.11966900    1.02362000   -0.69880600
 H                 -6.22041400    0.72096300   -2.87859900
 H                 -5.41151100    3.02173700   -3.38851700
 H                 -6.43208600    1.73231100    1.33164300
 Br                -7.61961200   -0.77033700   -0.57447000
 C                 -5.08422500    5.04028800   -1.65041300
 H                 -5.10198800    5.73632500   -0.78103700
 O                 -4.72306200    5.44085200   -2.74926500

82
Oxidative Addition Transition State - OCF3
 C                 -0.30576000    0.56293700    0.29786000
 C                 -1.72266600    0.55876600    0.16130800
 C                 -2.25042800   -0.53341400    0.93469600
 C                 -1.13362100   -1.19569300    1.54872800
 C                  0.05737800   -0.52030500    1.15396700
 H                  0.37869200    1.23461500   -0.20388500
 H                 -2.31734700    1.22095100   -0.45482100
 H                 -1.18547600   -2.08842500    2.15553500
 H                  1.06638400   -0.81620200    1.41175700
 C                  0.31680900   -2.00950800   -1.93288700
 C                 -0.25374400   -3.06333800   -1.15834300
 C                 -0.74586100   -1.29509900   -2.55874100
 H                  1.36886600   -1.76380200   -1.99858800
 C                 -1.67033900   -2.99738400   -1.29250800
 H                  0.28811000   -3.75900700   -0.53065500
 C                 -1.98646200   -1.89948600   -2.16549400
 H                 -0.64709500   -0.42077200   -3.18727900
 H                 -2.38617300   -3.63659600   -0.79541000
 Fe                -0.97308700   -1.23336300   -0.50360700
 P                 -4.03233500   -0.90780000    0.98226300
 P                 -3.67113500   -1.31721100   -2.57164500
 C                 -4.14056100   -2.69334900    1.40121300
 C                 -3.66553400   -3.20950100    2.61758500
 C                 -4.72234100   -3.56252500    0.46775600
 C                 -3.73727700   -4.57915100    2.87445800
 H                 -3.25432300   -2.54008400    3.36805900
 C                 -4.79500500   -4.93282400    0.72632300
 H                 -5.12787900   -3.16037000   -0.45449500
 C                 -4.29557400   -5.44306200    1.92662200
 H                 -3.36555500   -4.97159500    3.81733300
 H                 -5.24909900   -5.59385700   -0.00679500
 H                 -4.35371700   -6.50873300    2.13173600
 C                 -4.60676700   -0.08325800    2.51796000
 C                 -5.83004900   -0.48304900    3.08230900
 C                 -3.92751700    1.01670600    3.06292100
 C                 -6.35946600    0.20621400    4.17303200
 H                 -6.37667900   -1.31800100    2.65553800
 C                 -4.46166000    1.70349000    4.15577200
 H                 -2.98305400    1.34081800    2.63583900
 C                 -5.67848900    1.30225000    4.71147100
 H                 -7.30814300   -0.11081600    4.59775500
 H                 -3.92506300    2.55216600    4.57198300
 H                 -6.09497300    1.83973000    5.55922000
 C                 -4.46020900   -2.79675000   -3.31980200
 C                 -5.84685400   -2.94498900   -3.15667700
 C                 -3.73851300   -3.78304400   -4.01110400
 C                 -6.50432000   -4.05454100   -3.69131000
 H                 -6.40554300   -2.20877800   -2.58229800
 C                 -4.39910000   -4.89127600   -4.54323000
 H                 -2.66196800   -3.69069100   -4.12427700
 C                 -5.78173800   -5.02719400   -4.38602100
 H                 -7.57668400   -4.16122300   -3.55259900
 H                 -3.83391600   -5.65135600   -5.07611600
 H                 -6.29196900   -5.89412100   -4.79722700
 C                 -3.33871200   -0.15127600   -3.95841900
 C                 -3.20747400   -0.54990000   -5.29610700
 C                 -3.19506800    1.20627900   -3.62975500
 C                 -2.93329600    0.39638000   -6.28601100
 H                 -3.32821600   -1.59370300   -5.57018900
 C                 -2.90794100    2.14818100   -4.61826800
 H                 -3.33360200    1.52358100   -2.59998600
 C                 -2.77810800    1.74370500   -5.94952500
 H                 -2.84238300    0.07993800   -7.32176000
 H                 -2.80230100    3.19607000   -4.35028900
 H                 -2.56626300    2.47670400   -6.72327700
 Ni                -4.93368200   -0.33449900   -0.96745900
 C                 -6.14617000    3.49811600   -1.40627000
 C                 -6.22341300    3.22433800   -0.02664400
 C                 -6.20790400    2.50294100   -2.35960200
 C                 -6.30959600    1.91472000    0.41164500
 H                 -6.18859000    4.04929100    0.67838000
 C                 -6.31037600    1.15897200   -1.93270200
 C                 -6.25583500    0.87294200   -0.54036600
 H                 -6.57420300    0.39864700   -2.66189000
 H                 -6.23576800    2.75678600   -3.41374100
 H                 -6.35108100    1.68546400    1.46952600
 Br                -7.74471900   -1.05010600   -0.12835400
 O                 -5.99361200    4.84423400   -1.80999300
 C                 -7.12893000    5.51407500   -2.10466800
 F                 -7.78113000    4.98881000   -3.16420800
 F                 -8.00221300    5.53554700   -1.07712700
 F                 -6.79573300    6.77416700   -2.40293800

78
Oxidative Addition Transition State - PhBr
 C                 -0.26997700    0.51536200    0.28440900
 C                 -1.68683700    0.53187000    0.14631000
 C                 -2.23228500   -0.54614500    0.92704500
 C                 -1.12635200   -1.22049800    1.54757700
 C                  0.07565900   -0.56679900    1.14918000
 H                  0.42513700    1.17240100   -0.22206800
 H                 -2.27044100    1.19728200   -0.47695700
 H                 -1.19272900   -2.10769300    2.16108500
 H                  1.07973900   -0.87583600    1.41088700
 C                  0.31388200   -2.08937400   -1.92345800
 C                 -0.28651300   -3.12594000   -1.14804900
 C                 -0.72791000   -1.35106700   -2.55701000
 H                  1.37207900   -1.87015700   -1.98486700
 C                 -1.70031900   -3.02511500   -1.28987700
 H                  0.23477900   -3.83267700   -0.51529700
 C                 -1.98545200   -1.92257600   -2.16715300
 H                 -0.60414400   -0.48050900   -3.18638700
 H                 -2.43418900   -3.64383200   -0.79355400
 Fe                -0.96330000   -1.27566500   -0.50445300
 P                 -4.02137300   -0.89306500    0.97403900
 P                 -3.65521600   -1.29714200   -2.57608600
 C                 -4.15339300   -2.67442800    1.40650800
 C                 -3.68856600   -3.19019800    2.62681600
 C                 -4.74398700   -3.54120200    0.47624200
 C                 -3.77889700   -4.55739100    2.89133300
 H                 -3.27052300   -2.52199300    3.37459200
 C                 -4.83552200   -4.90892300    0.74236300
 H                 -5.14136800   -3.13811700   -0.44941500
 C                 -4.34614500   -5.41908600    1.94690700
 H                 -3.41471500   -4.94937400    3.83738900
 H                 -5.29658300   -5.56822300    0.01200100
 H                 -4.41899300   -6.48278100    2.15772800
 C                 -4.57611200   -0.05032600    2.50841500
 C                 -5.79666800   -0.43330800    3.08984300
 C                 -3.88038000    1.04692300    3.03793200
 C                 -6.30663200    0.26926300    4.18151700
 H                 -6.35632300   -1.26591900    2.67576300
 C                 -4.39482700    1.74711300    4.13156500
 H                 -2.93754900    1.35851700    2.59824400
 C                 -5.60893700    1.36220200    4.70438400
 H                 -7.25351700   -0.03518300    4.61932700
 H                 -3.84464600    2.59330100    4.53502400
 H                 -6.01012300    1.90998300    5.55297000
 C                 -4.46823200   -2.75462000   -3.34542700
 C                 -5.85657700   -2.88614000   -3.18178600
 C                 -3.76247000   -3.74199600   -4.05178700
 C                 -6.53090400   -3.97790900   -3.73206300
 H                 -6.40436000   -2.15187100   -2.59476100
 C                 -4.43971200   -4.83207300   -4.60013100
 H                 -2.68448200   -3.66539800   -4.16308300
 C                 -5.82405200   -4.94995800   -4.44346000
 H                 -7.60438300   -4.07134300   -3.59232800
 H                 -3.88613800   -5.59249300   -5.14467700
 H                 -6.34751600   -5.80291200   -4.86713000
 C                 -3.27354200   -0.13123600   -3.95052500
 C                 -3.07572400   -0.53184700   -5.27941300
 C                 -3.13991900    1.22543800   -3.61554100
 C                 -2.74217000    0.41075200   -6.25412900
 H                 -3.18629800   -1.57559200   -5.55767300
 C                 -2.79267400    2.16389800   -4.58827000
 H                 -3.33055100    1.54300900   -2.59418300
 C                 -2.59394100    1.75720900   -5.91014600
 H                 -2.59798000    0.09267600   -7.28337400
 H                 -2.69247200    3.21115700   -4.31571600
 H                 -2.33287000    2.48734400   -6.67159700
 Ni                -4.91380600   -0.31539800   -0.97532800
 C                 -6.17244300    3.50408900   -1.48882800
 C                 -6.22758300    3.23261600   -0.10127400
 C                 -6.23296900    2.46489500   -2.40214200
 C                 -6.30506700    1.93349700    0.37459000
 H                 -6.19022800    4.05572200    0.60908400
 C                 -6.31514700    1.12323300   -1.95202500
 C                 -6.25730100    0.87293800   -0.55411500
 H                 -6.59413900    0.34722200   -2.65906400
 H                 -6.28388900    2.66915900   -3.46885100
 H                 -6.33314300    1.72451900    1.43755300
 Br                -7.74345200   -1.03582500   -0.08205700
 H                 -6.13091500    4.53400700   -1.83335400

82
Oxidative Addition Transition State - OMe
 C                 -0.29492000    0.53401700    0.29696600
 C                 -1.71294700    0.53705800    0.16946100
 C                 -2.24164100   -0.55418300    0.94344000
 C                 -1.12428600   -1.22332600    1.54860700
 C                  0.06818200   -0.55338400    1.14808500
 H                  0.38984500    1.20314000   -0.20788100
 H                 -2.30860400    1.20155200   -0.44337900
 H                 -1.17736700   -2.11729300    2.15361800
 H                  1.07731700   -0.85488900    1.39906600
 C                  0.30131300   -2.04011000   -1.94069900
 C                 -0.27974700   -3.09095800   -1.16974900
 C                 -0.75499500   -1.31096400   -2.56100000
 H                  1.35604100   -1.80619200   -2.00771200
 C                 -1.69589400   -3.00749300   -1.30095100
 H                  0.25529400   -3.79586200   -0.54645800
 C                 -2.00188700   -1.90243800   -2.16807500
 H                 -0.64751100   -0.43452600   -3.18520600
 H                 -2.41801900   -3.63988300   -0.80435900
 Fe                -0.97483600   -1.25601000   -0.50505300
 P                 -4.02718400   -0.91903100    0.99422800
 P                 -3.68386200   -1.29853200   -2.56479300
 C                 -4.13751300   -2.70486400    1.41940000
 C                 -3.66290600   -3.22545000    2.63389100
 C                 -4.72551500   -3.57056100    0.48633600
 C                 -3.74149100   -4.59505200    2.88981300
 H                 -3.24601000   -2.55897300    3.38392100
 C                 -4.80546700   -4.94077200    0.74360700
 H                 -5.12842700   -3.16400400   -0.43563400
 C                 -4.30665100   -5.45505200    1.94250500
 H                 -3.36950100   -4.99060900    3.83137700
 H                 -5.26422800   -5.59887600    0.01065700
 H                 -4.37015500   -6.52066100    2.14666400
 C                 -4.58216500   -0.09529400    2.54001100
 C                 -5.80791700   -0.48138400    3.10879500
 C                 -3.88611400    0.99142000    3.09046700
 C                 -6.32196600    0.20600700    4.20803400
 H                 -6.36816200   -1.30576800    2.67894700
 C                 -4.40452700    1.67697700    4.19176300
 H                 -2.93935400    1.30569300    2.66108800
 C                 -5.62329500    1.28819400    4.75192400
 H                 -7.27239700   -0.10191400    4.63576900
 H                 -3.85318800    2.51435900    4.61192200
 H                 -6.02719800    1.82391400    5.60694200
 C                 -4.47941700   -2.76906000   -3.32882000
 C                 -5.86625400   -2.91353900   -3.16399800
 C                 -3.76460300   -3.75224800   -4.03163900
 C                 -6.53028900   -4.01434900   -3.70870400
 H                 -6.41936900   -2.17975000   -2.58131300
 C                 -4.43129900   -4.85187800   -4.57409000
 H                 -2.68773900   -3.66441100   -4.14551900
 C                 -5.81420900   -4.98303900   -4.41559300
 H                 -7.60290700   -4.11743900   -3.56873400
 H                 -3.87062700   -5.60901100   -5.11601400
 H                 -6.32947000   -5.84314100   -4.83492400
 C                 -3.33009600   -0.13182000   -3.94688900
 C                 -3.16513400   -0.52849600   -5.28159300
 C                 -3.19958000    1.22579400   -3.61423000
 C                 -2.86901200    0.41898100   -6.26378100
 H                 -3.27502700   -1.57257400   -5.55913400
 C                 -2.89072900    2.16943400   -4.59471100
 H                 -3.36726400    1.54078000   -2.58835200
 C                 -2.72581700    1.76664600   -5.92239900
 H                 -2.75119800    0.10366800   -7.29726900
 H                 -2.79802300    3.21769000   -4.32337400
 H                 -2.49667100    2.50085000   -6.69020300
 Ni                -4.93017100   -0.33683300   -0.95198100
 C                 -6.07061800    3.52063400   -1.42721500
 C                 -6.14595900    3.22798500   -0.04210500
 C                 -6.18171900    2.49547100   -2.35970300
 C                 -6.27740100    1.91927300    0.39758700
 H                 -6.08192800    4.02138100    0.69463800
 C                 -6.31683200    1.15679200   -1.93275800
 C                 -6.26747900    0.87032200   -0.54193400
 H                 -6.60669700    0.40373600   -2.65893100
 H                 -6.22067500    2.74480000   -3.41578600
 H                 -6.32115600    1.69865800    1.45770500
 Br                -7.73507900   -1.00978800   -0.09588900
 O                 -5.92945100    4.78471600   -1.93440500
 C                 -5.92248100    5.88038000   -1.03151900
 H                 -5.83117000    6.77783300   -1.64822600
 H                 -6.85426600    5.93922200   -0.45180200
 H                 -5.06980600    5.83792200   -0.33921300

90
Oxidative Addition Transition State - NHPh
 C                  0.00773000    0.04093600    0.36048700
 C                 -1.39969600    0.22791600    0.24977600
 C                 -2.05708000   -0.81515400    0.99107900
 C                 -1.02829000   -1.64163200    1.55861200
 C                  0.23643900   -1.11412700    1.16755700
 H                  0.76734900    0.63673700   -0.12859200
 H                 -1.90600000    0.98878000   -0.32959100
 H                 -1.19063600   -2.54403000    2.13073800
 H                  1.20073600   -1.55068800    1.39422900
 C                  0.25881800   -2.51128200   -1.97364700
 C                 -0.44964300   -3.50454400   -1.23321000
 C                 -0.69615200   -1.62635000   -2.55376400
 H                  1.33465200   -2.41672500   -2.04622100
 C                 -1.84301000   -3.23100200   -1.34352200
 H                 -0.00690200   -4.29600000   -0.64236300
 C                 -2.00694500   -2.06258300   -2.16473900
 H                 -0.47757800   -0.74872200   -3.14644600
 H                 -2.63816400   -3.77630000   -0.85589800
 Fe                -0.89717300   -1.61889900   -0.49729400
 P                 -3.87457400   -0.97138200    1.05979100
 P                 -3.60324500   -1.24432500   -2.51355700
 C                 -4.17669900   -2.73760800    1.46783800
 C                 -3.76000600   -3.31040700    2.67985500
 C                 -4.84862300   -3.53291400    0.52882700
 C                 -3.97896700   -4.66589700    2.92889400
 H                 -3.27732200   -2.69389400    3.43300400
 C                 -5.06866800   -4.88901700    0.77943000
 H                 -5.21146700   -3.08169600   -0.38928400
 C                 -4.62739100   -5.45806500    1.97627800
 H                 -3.65118200   -5.10190900    3.86895700
 H                 -5.59229100   -5.49344700    0.04379000
 H                 -4.80079300   -6.51244700    2.17471400
 C                 -4.31540600   -0.09533300    2.61301800
 C                 -5.54240800   -0.38086900    3.23560200
 C                 -3.52303300    0.95008700    3.11050600
 C                 -5.96282200    0.36657000    4.33615200
 H                 -6.17644100   -1.17163800    2.84723700
 C                 -3.94866500    1.69638200    4.21141700
 H                 -2.57360300    1.18608400    2.63928000
 C                 -5.16955900    1.40861600    4.82547700
 H                 -6.91515800    0.13798400    4.80715100
 H                 -3.32393400    2.50225100    4.58792100
 H                 -5.50157500    1.99260700    5.67972600
 C                 -4.53894700   -2.55769800   -3.39616900
 C                 -5.93029300   -2.60419600   -3.21418100
 C                 -3.91869900   -3.52766800   -4.20098000
 C                 -6.69167000   -3.58931000   -3.84652200
 H                 -6.41448900   -1.89042800   -2.55117300
 C                 -4.68256900   -4.51010600   -4.83189100
 H                 -2.83908700   -3.52330900   -4.32328300
 C                 -6.06971500   -4.53993700   -4.65864000
 H                 -7.76682600   -3.61789100   -3.69220000
 H                 -4.19454400   -5.25651800   -5.45317500
 H                 -6.66122600   -5.30993200   -5.14679900
 C                 -3.10867100   -0.00486300   -3.78619600
 C                 -2.88883000   -0.31889300   -5.13504700
 C                 -2.91369000    1.31523600   -3.35000700
 C                 -2.47358700    0.67058700   -6.02843200
 H                 -3.04568300   -1.33178800   -5.49295200
 C                 -2.48673600    2.30054300   -4.24153300
 H                 -3.11842100    1.56774900   -2.31343000
 C                 -2.26640700    1.97908200   -5.58330800
 H                 -2.31125900    0.41825900   -7.07302000
 H                 -2.33659500    3.31809200   -3.88982100
 H                 -1.94072500    2.74574900   -6.28135500
 Ni                -4.77011300   -0.27125200   -0.84849300
 C                 -5.84156200    3.63990500   -1.30098700
 C                 -5.84637300    3.34481400    0.09068800
 C                 -5.99947700    2.60339000   -2.21563200
 C                 -5.98195600    2.04747200    0.55044800
 H                 -5.70157800    4.15215500    0.80235200
 C                 -6.11891600    1.26666900   -1.77136800
 C                 -6.02325200    0.99159400   -0.38328700
 H                 -6.45516400    0.51580500   -2.47991500
 H                 -6.09161800    2.82616400   -3.27611900
 H                 -5.96869300    1.83530600    1.61326300
 Br                -7.60458600   -0.86462400    0.09189600
 N                 -5.63798900    4.95444000   -1.76030600
 H                 -5.25705300    5.02005300   -2.69512800
 C                 -6.25632300    6.12277300   -1.29885400
 C                 -7.32996100    6.11806100   -0.38997600
 C                 -5.78745800    7.36036000   -1.78249300
 C                 -7.89540200    7.32155600    0.03224100
 H                 -7.73012200    5.17738400   -0.02816100
 C                 -6.37060400    8.55293400   -1.36378200
 H                 -4.95661200    7.37551200   -2.48486900
 C                 -7.42624800    8.54653900   -0.44676100
 H                 -8.72468600    7.29381900    0.73494800
 H                 -5.99179600    9.49478500   -1.75318100
 H                 -7.87455700    9.47835600   -0.11427200

86
Oxidative Addition Transition State - NMe2
 C                 -0.24787300    0.45766900    0.31474700
 C                 -1.66534500    0.49749300    0.18636100
 C                 -2.22197200   -0.58594200    0.95107400
 C                 -1.12232400   -1.28766600    1.55169600
 C                  0.08706900   -0.64519200    1.15713500
 H                  0.45350900    1.11374200   -0.18433100
 H                 -2.24096300    1.18419000   -0.42024900
 H                 -1.19951100   -2.18459400    2.14976700
 H                  1.08810100   -0.97377900    1.40651000
 C                  0.28506800   -2.10941800   -1.94619200
 C                 -0.32202500   -3.15344300   -1.18595900
 C                 -0.75252800   -1.34691500   -2.55800100
 H                  1.34536400   -1.90143800   -2.01107300
 C                 -1.73545300   -3.03314800   -1.31547000
 H                  0.19554500   -3.87776400   -0.57027200
 C                 -2.01370900   -1.91114400   -2.16976300
 H                 -0.62277500   -0.46545700   -3.17089300
 H                 -2.47351400   -3.65106800   -0.82413700
 Fe                -0.97176100   -1.30753500   -0.50284600
 P                 -4.01592800   -0.90883500    1.01231300
 P                 -3.68290500   -1.26615900   -2.54803900
 C                 -4.15754200   -2.68692000    1.45653200
 C                 -3.70662300   -3.19622300    2.68446400
 C                 -4.73782200   -3.55850700    0.52405500
 C                 -3.80186900   -4.56180300    2.95630500
 H                 -3.29409700   -2.52408700    3.43177700
 C                 -4.83361900   -4.92448100    0.79711100
 H                 -5.12472300   -3.15951800   -0.40825900
 C                 -4.35935300   -5.42816800    2.01057600
 H                 -3.44859900   -4.94865700    3.90862200
 H                 -5.28718300   -5.58805500    0.06588700
 H                 -4.43626100   -6.49056200    2.22662100
 C                 -4.54025300   -0.04648800    2.54819000
 C                 -5.76889000   -0.39111800    3.13703800
 C                 -3.80683800    1.02674500    3.07643900
 C                 -6.24825300    0.32439400    4.23430000
 H                 -6.35846300   -1.20330500    2.72415700
 C                 -4.29122600    1.74054500    4.17501300
 H                 -2.85682800    1.30880800    2.63266100
 C                 -5.51275800    1.39300400    4.75565700
 H                 -7.20126700    0.04891600    4.67805000
 H                 -3.71080800    2.56730100    4.57650400
 H                 -5.89006100    1.95071400    5.60875100
 C                 -4.49325200   -2.69276800   -3.37721300
 C                 -5.87178300   -2.86627600   -3.17464500
 C                 -3.79198200   -3.62189100   -4.16301100
 C                 -6.54198800   -3.93869000   -3.76695400
 H                 -6.41442200   -2.18061100   -2.52708300
 C                 -4.46493100   -4.69192300   -4.75406300
 H                 -2.71991500   -3.51488300   -4.30397100
 C                 -5.84069200   -4.84950300   -4.55992300
 H                 -7.60781300   -4.06471200   -3.59726600
 H                 -3.91480400   -5.40592100   -5.36136000
 H                 -6.36103800   -5.68669100   -5.01755900
 C                 -3.30289500   -0.03607200   -3.86819200
 C                 -3.10897300   -0.37062300   -5.21599600
 C                 -3.16848200    1.30362400   -3.46981000
 C                 -2.77715000    0.61748000   -6.14543700
 H                 -3.21997100   -1.39923800   -5.54502400
 C                 -2.81705900    2.28683200   -4.39614300
 H                 -3.36168400    1.57392400   -2.43568400
 C                 -2.62280200    1.94494700   -5.73719100
 H                 -2.63666100    0.34833800   -7.18905500
 H                 -2.70723000    3.31816400   -4.07147800
 H                 -2.35955100    2.71045000   -6.46230900
 Ni                -4.93617800   -0.33930800   -0.92550300
 C                 -6.20099200    3.46689300   -1.57480000
 C                 -6.20124900    3.22580700   -0.16747400
 C                 -6.32314100    2.37180600   -2.42897600
 C                 -6.27929700    1.95149600    0.36059100
 H                 -6.07891900    4.06232300    0.51470000
 C                 -6.38571700    1.05283500   -1.91362900
 C                 -6.27558400    0.84943300   -0.51851000
 H                 -6.69440400    0.25515000   -2.58243800
 H                 -6.43215100    2.50746700   -3.49865200
 H                 -6.24855300    1.79585100    1.43306200
 Br                -7.74030000   -1.09710200    0.03925100
 N                 -6.04786800    4.79106100   -2.04868500
 C                 -5.86475400    4.96078500   -3.48105400
 C                 -6.94032100    5.80413100   -1.48769900
 H                 -5.56766100    5.99629100   -3.67865800
 H                 -5.06779400    4.30271300   -3.84097800
 H                 -6.77719200    4.75447600   -4.07001400
 H                 -6.98986500    5.72907100   -0.40028000
 H                 -6.55836300    6.80046400   -1.73599000
 H                 -7.96861500    5.71954000   -1.88224700

84
Oxidative Addition Product - SO2Me
 C                  0.06329500    0.33507600   -0.51141500
 C                 -1.33852500    0.45626800   -0.71586900
 C                 -2.01458900   -0.29483300    0.30984000
 C                 -0.99930900   -0.86139300    1.15670600
 C                  0.27184100   -0.47618800    0.64351600
 H                  0.83446100    0.74370700   -1.15094900
 H                 -1.83249600    0.97031700   -1.52905100
 H                 -1.16122700   -1.51612600    1.99958800
 H                  1.23065500   -0.79413100    1.03206200
 C                  0.33550100   -2.86371300   -1.86587400
 C                 -0.38828300   -3.55455500   -0.84922900
 C                 -0.60581000   -2.21053000   -2.71155900
 H                  1.41249800   -2.80639600   -1.95606000
 C                 -1.77788200   -3.32473800   -1.05764300
 H                  0.04120500   -4.11423100   -0.02834100
 C                 -1.92742800   -2.48105800   -2.21327300
 H                 -0.37161300   -1.57986100   -3.55734700
 H                 -2.57964700   -3.69287200   -0.43543800
 Fe                -0.82786700   -1.52658000   -0.78050700
 P                 -3.82580900   -0.43859800    0.33589900
 P                 -3.49088400   -1.78086800   -2.87317200
 C                 -4.25967300   -2.12685300    0.91041000
 C                 -3.73794900   -2.67567600    2.09383600
 C                 -5.15664200   -2.88439600    0.14514100
 C                 -4.05925400   -3.98130400    2.46252500
 H                 -3.09730600   -2.08081800    2.73613900
 C                 -5.47963500   -4.19203900    0.51518500
 H                 -5.59670200   -2.45475900   -0.74763700
 C                 -4.91962000   -4.74643300    1.66680400
 H                 -3.64376900   -4.40092500    3.37472100
 H                 -6.15984800   -4.77108600   -0.10272900
 H                 -5.16220800   -5.76571800    1.95468200
 C                 -4.32921000    0.62138900    1.74888100
 C                 -5.41262700    0.26392600    2.56525200
 C                 -3.70349500    1.86187300    1.94218400
 C                 -5.86715600    1.13996400    3.55180800
 H                 -5.91010300   -0.69115700    2.42649300
 C                 -4.16675800    2.73801600    2.92305300
 H                 -2.87012000    2.15592700    1.31232900
 C                 -5.25314000    2.38168700    3.72566600
 H                 -6.71121800    0.85633000    4.17464000
 H                 -3.69377800    3.70812900    3.04481200
 H                 -5.62504300    3.07504200    4.47439300
 C                 -4.46923200   -3.29263000   -3.25800500
 C                 -5.86843200   -3.19822800   -3.32881100
 C                 -3.85814100   -4.54140200   -3.45446200
 C                 -6.63871600   -4.33166700   -3.59308700
 H                 -6.34875300   -2.23619900   -3.18182700
 C                 -4.63205900   -5.67282500   -3.71932200
 H                 -2.77853600   -4.63569100   -3.39472300
 C                 -6.02324200   -5.57099200   -3.78769500
 H                 -7.72058600   -4.24379100   -3.64545700
 H                 -4.14577600   -6.63318900   -3.86873900
 H                 -6.62459100   -6.45322000   -3.99059400
 C                 -2.87702700   -1.14206300   -4.48680700
 C                 -2.69619700   -1.96748500   -5.60352000
 C                 -2.50383700    0.20768300   -4.56168500
 C                 -2.14516800   -1.44857400   -6.77732800
 H                 -2.99017000   -3.01193600   -5.56516400
 C                 -1.94038600    0.72118400   -5.72932800
 H                 -2.68182400    0.86196900   -3.71363500
 C                 -1.76102900   -0.10728700   -6.84045600
 H                 -2.01787300   -2.09382500   -7.64246200
 H                 -1.65925600    1.76972200   -5.77729300
 H                 -1.33276400    0.29412900   -7.75500400
 Ni                -4.62972500   -0.02482900   -1.73061700
 C                 -6.12572700    4.00545300    0.15624100
 C                 -6.93637000    2.87354100    0.28359100
 C                 -4.94217400    3.96592900   -0.58536400
 C                 -6.53311800    1.68235500   -0.31565300
 H                 -7.84375800    2.92142800    0.87749300
 C                 -4.55624000    2.76310200   -1.17558100
 C                 -5.32526700    1.59697300   -1.02466300
 H                 -3.62645200    2.73045200   -1.73945200
 H                 -4.32040300    4.85277400   -0.66556600
 H                 -7.14752300    0.79433700   -0.19270200
 Br                -5.91359400    0.47074300   -3.71000000
 S                 -6.58350400    5.51367800    0.99367100
 O                 -5.35342100    6.28088800    1.27913700
 O                 -7.51210300    5.18087900    2.09277800
 C                 -7.51900800    6.43560000   -0.24660200
 H                 -6.87712500    6.62617800   -1.11000300
 H                 -8.39511300    5.85230100   -0.53991800
 H                 -7.82576700    7.37852400    0.21557300

81
Oxidative Addition Product - CF3
 C                  0.41470700   -0.09369400   -0.54685300
 C                 -0.94708700    0.25706300   -0.76968700
 C                 -1.75101800   -0.40361100    0.22455200
 C                 -0.85727600   -1.15094800    1.06692400
 C                  0.46901600   -0.96157300    0.58446500
 H                  1.25313900    0.20163500   -1.16401500
 H                 -1.33016800    0.86519100   -1.57846000
 H                 -1.14892600   -1.79320900    1.88557100
 H                  1.35722000   -1.44045900    0.97615000
 C                  0.17295700   -3.24268900   -2.02599600
 C                 -0.66373100   -3.84355900   -1.03910900
 C                 -0.63855800   -2.40432500   -2.84323400
 H                  1.24480000   -3.36476000   -2.11372500
 C                 -1.99280500   -3.37197500   -1.23615500
 H                 -0.33966900   -4.50110800   -0.24277100
 C                 -1.98881100   -2.46707500   -2.35472500
 H                 -0.29702400   -1.78430900   -3.66005000
 H                 -2.85056200   -3.62069300   -0.62795800
 Fe                -0.76113400   -1.77427900   -0.88755000
 P                 -3.55840300   -0.22554900    0.32035700
 P                 -3.42030100   -1.49614400   -2.96215900
 C                 -4.19101700   -1.76042800    1.10269200
 C                 -3.84000200   -2.13089500    2.41123300
 C                 -5.05104300   -2.58814300    0.36593400
 C                 -4.31230200   -3.32680700    2.95267900
 H                 -3.21287500   -1.47899900    3.01187800
 C                 -5.52448600   -3.78380900    0.90921300
 H                 -5.34437900   -2.30303900   -0.63922100
 C                 -5.14936900   -4.15771300    2.20117200
 H                 -4.03251900   -3.60717100    3.96452700
 H                 -6.18350800   -4.41613600    0.32080100
 H                 -5.51633200   -5.08749500    2.62727200
 C                 -3.73155500    1.05275000    1.63541100
 C                 -4.84027800    1.05374300    2.49469800
 C                 -2.80381600    2.10201300    1.71492700
 C                 -5.02691700    2.09416100    3.40393800
 H                 -5.57660900    0.26027000    2.43582400
 C                 -2.98796500    3.13658100    2.63377300
 H                 -1.93842800    2.11884400    1.05941300
 C                 -4.10242000    3.13878000    3.47503600
 H                 -5.90972900    2.10069000    4.03533700
 H                 -2.26134500    3.94307900    2.68662000
 H                 -4.25315300    3.95206100    4.17968200
 C                 -4.58576400   -2.85169700   -3.42229900
 C                 -5.96978800   -2.63612900   -3.32443300
 C                 -4.12097000   -4.12022600   -3.81007800
 C                 -6.86835700   -3.66579300   -3.61038300
 H                 -6.34035000   -1.65886700   -3.03434200
 C                 -5.02212000   -5.14435700   -4.10435300
 H                 -3.05469700   -4.31570400   -3.87173600
 C                 -6.39743900   -4.92055600   -4.00238800
 H                 -7.93622700   -3.48189100   -3.52857500
 H                 -4.64848100   -6.11905500   -4.40683300
 H                 -7.09740500   -5.72145000   -4.22516800
 C                 -2.71284200   -0.81654300   -4.51621300
 C                 -2.53891400   -1.58576300   -5.67381200
 C                 -2.26266600    0.51122800   -4.49713700
 C                 -1.91728900   -1.03303000   -6.79544500
 H                 -2.89428800   -2.61090000   -5.70848700
 C                 -1.63007400    1.05786500   -5.61365900
 H                 -2.44267100    1.12406800   -3.61907000
 C                 -1.45709100    0.28573900   -6.76534400
 H                 -1.79501400   -1.63279500   -7.69345700
 H                 -1.29135700    2.09007300   -5.59060800
 H                 -0.97518300    0.71393300   -7.64024100
 Ni                -4.54466000    0.13646400   -1.65854500
 C                 -7.57682400    2.71961400    0.87339900
 C                 -7.80729000    1.35977700    0.64865600
 C                 -6.46065100    3.34224600    0.30337700
 C                 -6.90605700    0.62360700   -0.12177700
 H                 -8.68020400    0.87932800    1.08217200
 C                 -5.57427000    2.59899000   -0.47174700
 C                 -5.76504500    1.22431600   -0.67713600
 H                 -4.70923900    3.09206800   -0.90644500
 H                 -6.28711400    4.40022500    0.47446000
 H                 -7.08836600   -0.43781100   -0.27109100
 Br                -5.63232100    0.96477300   -3.64580900
 C                 -8.46132100    3.47005900    1.81552500
 F                 -9.75719800    3.07991600    1.73326100
 F                 -8.09733400    3.27793600    3.11851500
 F                 -8.43094800    4.80775300    1.61088800

83
Oxidative Addition Product - Ac
 C                  0.01802500    0.46036300   -0.58181500
 C                 -1.39285600    0.56018400   -0.72591000
 C                 -2.01250700   -0.22158800    0.31258400
 C                 -0.95301000   -0.78527000    1.10587000
 C                  0.28874000   -0.36788400    0.54786600
 H                  0.75464100    0.89419800   -1.24501200
 H                 -1.92824800    1.08244300   -1.50697200
 H                 -1.06663900   -1.45863700    1.94212900
 H                  1.26827400   -0.67531300    0.89066200
 C                  0.28987300   -2.70543600   -2.00649500
 C                 -0.37831600   -3.42928900   -0.97495800
 C                 -0.69786300   -2.05566100   -2.80027200
 H                  1.36097100   -2.62453400   -2.13914500
 C                 -1.77957900   -3.22309700   -1.12215800
 H                  0.09510300   -3.99535400   -0.18311400
 C                 -1.99277300   -2.36175300   -2.25494300
 H                 -0.51030600   -1.40324400   -3.64112800
 H                 -2.54701100   -3.61984500   -0.47458500
 Fe                -0.85189000   -1.41213300   -0.84832100
 P                 -3.81811200   -0.39913400    0.40466400
 P                 -3.59514500   -1.68091600   -2.84046500
 C                 -4.19892400   -2.10584100    0.96360000
 C                 -3.62024900   -2.66745700    2.11404800
 C                 -5.11271300   -2.86493100    0.22043600
 C                 -3.90324300   -3.98547900    2.46978300
 H                 -2.96468200   -2.07271800    2.74132300
 C                 -5.39795000   -4.18487500    0.57775100
 H                 -5.59519200   -2.42652900   -0.64567400
 C                 -4.78231700   -4.75084000    1.69479400
 H                 -3.44341600   -4.41499000    3.35575200
 H                 -6.09265800   -4.76411900   -0.02362600
 H                 -4.99540400   -5.77962400    1.97208000
 C                 -4.27680800    0.61570400    1.86807700
 C                 -5.32782900    0.22354200    2.71023900
 C                 -3.63313500    1.84026200    2.09771300
 C                 -5.72658200    1.04442400    3.76581300
 H                 -5.83880800   -0.71984500    2.54334200
 C                 -4.03951900    2.66162700    3.14916600
 H                 -2.82650600    2.16211200    1.44743700
 C                 -5.08656600    2.26619100    3.98521100
 H                 -6.54059400    0.72932400    4.41324800
 H                 -3.54188000    3.61410100    3.30872300
 H                 -5.40186300    2.90840100    4.80330500
 C                 -4.56123400   -3.20447000   -3.21179300
 C                 -5.96334300   -3.13013200   -3.23162100
 C                 -3.93940400   -4.44114400   -3.44727900
 C                 -6.72603400   -4.27139900   -3.48406000
 H                 -6.45171700   -2.17711100   -3.05428700
 C                 -4.70592300   -5.58054300   -3.69954400
 H                 -2.85700600   -4.51977200   -3.42846400
 C                 -6.10000500   -5.49877400   -3.71685400
 H                 -7.81026100   -4.19897800   -3.49702400
 H                 -4.21143300   -6.53149300   -3.87940100
 H                 -6.69530500   -6.38725000   -3.91028900
 C                 -3.05848100   -1.00851600   -4.46837800
 C                 -2.89009500   -1.81982500   -5.59767400
 C                 -2.72421900    0.35124600   -4.54253000
 C                 -2.38754200   -1.27737100   -6.78230200
 H                 -3.15461500   -2.87213000   -5.55924200
 C                 -2.20930600    0.88889500   -5.72200100
 H                 -2.89235200    0.99277100   -3.68315900
 C                 -2.04065100    0.07425400   -6.84477400
 H                 -2.26867800   -1.91204400   -7.65645700
 H                 -1.95772300    1.94493300   -5.76874300
 H                 -1.64944600    0.49375300   -7.76777300
 Ni                -4.70224100    0.04436900   -1.61436800
 C                 -6.04251200    4.11690400    0.38146200
 C                 -6.86588700    2.98323500    0.50160400
 C                 -4.88251200    4.01920200   -0.40603600
 C                 -6.51717000    1.78366700   -0.11331500
 H                 -7.77465700    3.02667400    1.09454200
 C                 -4.53834200    2.81742700   -1.01599000
 C                 -5.33323700    1.66843300   -0.85573900
 H                 -3.62888400    2.76840400   -1.61166800
 H                 -4.25390500    4.89892300   -0.51083900
 H                 -7.15916800    0.91526700    0.01106100
 Br                -6.10892900    0.54611000   -3.50351100
 C                 -6.32413600    5.39589500    1.08729800
 O                 -5.56984100    6.35934300    0.99092000
 C                 -7.56613400    5.48535900    1.96000400
 H                 -8.47490200    5.30266200    1.37391100
 H                 -7.53466500    4.73330800    2.75794100
 H                 -7.61761600    6.48214300    2.40354700

84
Oxidative Addition Product - CO2Me
 C                  0.09804700    0.34570600   -0.63514500
 C                 -1.30753200    0.48769200   -0.79511300
 C                 -1.96169000   -0.24296300    0.25951200
 C                 -0.92795900   -0.81718700    1.07886100
 C                  0.33162700   -0.45766300    0.52053800
 H                  0.85409700    0.73539600   -1.30390500
 H                 -1.81917000    1.00104500   -1.59801200
 H                 -1.07123100   -1.45899100    1.93494700
 H                  1.29751000   -0.78700500    0.88126800
 C                  0.26938100   -2.86952100   -1.96714300
 C                 -0.43637800   -3.54011000   -0.92464400
 C                 -0.68470300   -2.20299400   -2.78792000
 H                  1.34397100   -2.83405400   -2.09072200
 C                 -1.82694600   -3.28381100   -1.09227500
 H                  0.00685300   -4.10423200   -0.11414400
 C                 -1.99575900   -2.44466800   -2.24856000
 H                 -0.46401200   -1.58195000   -3.64440900
 H                 -2.61628000   -3.63296300   -0.44370100
 Fe                -0.83257500   -1.50307700   -0.85569700
 P                 -3.77349800   -0.35204500    0.34383500
 P                 -3.56422800   -1.71205900   -2.86467300
 C                 -4.22684400   -2.03426000    0.92540800
 C                 -3.66850200   -2.60849400    2.07961900
 C                 -5.18182700   -2.75718300    0.19822400
 C                 -4.01234500   -3.90662000    2.45388000
 H                 -2.97981800   -2.03943700    2.69488100
 C                 -5.52914200   -4.05680900    0.57504200
 H                 -5.64983200   -2.30632200   -0.66956000
 C                 -4.93340200   -4.63797600    1.69486800
 H                 -3.56731800   -4.34683600    3.34217800
 H                 -6.25596800   -4.60898400   -0.01368100
 H                 -5.19422300   -5.65155300    1.98700600
 C                 -4.19543900    0.68970900    1.79871800
 C                 -5.29617600    0.36673300    2.60596900
 C                 -3.45859600    1.85046000    2.07471600
 C                 -5.64950500    1.18946000    3.67561500
 H                 -5.87839800   -0.52730200    2.40356500
 C                 -3.81597500    2.67142000    3.14468400
 H                 -2.61041300    2.11870700    1.45296800
 C                 -4.91195100    2.34397500    3.94604400
 H                 -6.50411400    0.92873000    4.29417400
 H                 -3.24135400    3.57128000    3.34613400
 H                 -5.19099200    2.98691800    4.77644100
 C                 -4.59530300   -3.20075300   -3.19908300
 C                 -5.99172400   -3.05964200   -3.24395300
 C                 -4.03124100   -4.47309800   -3.38446600
 C                 -6.80572200   -4.17059900   -3.46924100
 H                 -6.43515800   -2.07848400   -3.10717300
 C                 -4.84908800   -5.58214300   -3.60994500
 H                 -2.95455600   -4.60399600   -3.34618100
 C                 -6.23716600   -5.43413800   -3.65092300
 H                 -7.88474200   -4.04612400   -3.50165400
 H                 -4.39912700   -6.56138800   -3.75034500
 H                 -6.87224800   -6.29899000   -3.82353400
 C                 -2.98782900   -1.11610900   -4.50865600
 C                 -2.84237900   -1.97170900   -5.60807100
 C                 -2.60408000    0.22729400   -4.62711400
 C                 -2.31565600   -1.48855500   -6.80778100
 H                 -3.14436000   -3.01212300   -5.53544300
 C                 -2.06485600    0.70517400   -5.82129900
 H                 -2.75646900    0.90449900   -3.79265200
 C                 -1.92093200   -0.15299300   -6.91473900
 H                 -2.21598900   -2.15698900   -7.65883300
 H                 -1.77633200    1.74957800   -5.90296600
 H                 -1.51240900    0.22064100   -7.84988900
 Ni                -4.61527900    0.08351100   -1.68712300
 C                 -5.98676500    4.22581300    0.12753900
 C                 -6.84069700    3.11452200    0.22772700
 C                 -4.75751300    4.08265100   -0.53267700
 C                 -6.45817500    1.88688800   -0.30562700
 H                 -7.79605700    3.21635500    0.73217000
 C                 -4.38589300    2.85165000   -1.06649700
 C                 -5.22299800    1.72921500   -0.95270600
 H                 -3.42591600    2.76532100   -1.57115200
 H                 -4.10325800    4.94594100   -0.61255000
 H                 -7.12784200    1.03556300   -0.21327300
 Br                -5.94824900    0.62000000   -3.62378500
 C                 -6.31893700    5.54774700    0.70633100
 O                 -5.59258800    6.52775600    0.67324300
 O                 -7.53890300    5.56954800    1.29776100
 C                 -7.91842500    6.82586600    1.87553500
 H                 -7.21970500    7.11981700    2.66543000
 H                 -7.94414200    7.61326200    1.11589300
 H                 -8.91534500    6.67043900    2.29239100

80
Oxidative Addition Product - CHO
 C                  0.35133200   -0.02376600   -0.48743000
 C                 -1.01916200    0.29765100   -0.70112700
 C                 -1.80461900   -0.40524900    0.27865400
 C                 -0.89138600   -1.14906600    1.10328600
 C                  0.42906700   -0.91523300    0.62398900
 H                  1.18087100    0.30555500   -1.09926800
 H                 -1.41927600    0.91352300   -1.49562200
 H                 -1.16505300   -1.81841000    1.90620100
 H                  1.32958500   -1.38054400    1.00370400
 C                  0.18751300   -3.14332900   -2.03667700
 C                 -0.63133200   -3.78727300   -1.06205600
 C                 -0.64689300   -2.30800600   -2.83386800
 H                  1.26199500   -3.23543600   -2.12836400
 C                 -1.97251600   -3.34598500   -1.24678100
 H                 -0.28866300   -4.45335100   -0.28074800
 C                 -1.99418500   -2.41667200   -2.34490200
 H                 -0.32279300   -1.66128200   -3.63697700
 H                 -2.82192900   -3.62642000   -0.64078200
 Fe                -0.78213100   -1.72500700   -0.86483400
 P                 -3.61541300   -0.27426100    0.38100200
 P                 -3.45269200   -1.47107600   -2.92773700
 C                 -4.20717100   -1.83873300    1.13539400
 C                 -3.84408800   -2.22572100    2.43588200
 C                 -5.04616900   -2.67409500    0.38308700
 C                 -4.28457400   -3.44384600    2.95420900
 H                 -3.23304600   -1.56957600    3.04834900
 C                 -5.48734100   -3.89214100    0.90314300
 H                 -5.34754400   -2.37680100   -0.61623700
 C                 -5.10081000   -4.28131300    2.18721900
 H                 -3.99598200   -3.73674300    3.96000100
 H                 -6.13030500   -4.52996200    0.30303100
 H                 -5.44266100   -5.22868100    2.59506100
 C                 -3.81471400    0.97914400    1.71507500
 C                 -4.90578700    0.92818500    2.59502200
 C                 -2.92230600    2.05869300    1.79317900
 C                 -5.10380000    1.94408200    3.52927700
 H                 -5.61454700    0.10969000    2.53801600
 C                 -3.12242500    3.07173500    2.73208100
 H                 -2.07168300    2.11643300    1.12097100
 C                 -4.21550900    3.01963100    3.59897600
 H                 -5.96077300    1.89983700    4.19555100
 H                 -2.42416700    3.90290700    2.78193000
 H                 -4.37691600    3.81373800    4.32263300
 C                 -4.57948700   -2.84830600   -3.41989500
 C                 -5.96889800   -2.67973400   -3.30744000
 C                 -4.07774800   -4.08926500   -3.84867500
 C                 -6.83644500   -3.72741600   -3.62222800
 H                 -6.36840100   -1.72487700   -2.98354800
 C                 -4.94804500   -5.13114700   -4.17180600
 H                 -3.00632300   -4.24960200   -3.92042900
 C                 -6.32914600   -4.95347300   -4.05715100
 H                 -7.90904000   -3.58003200   -3.52926300
 H                 -4.54574700   -6.08356700   -4.50660400
 H                 -7.00526400   -5.76797900   -4.30298800
 C                 -2.76418800   -0.73346300   -4.46392800
 C                 -2.56165500   -1.47105000   -5.63728600
 C                 -2.35469800    0.60649300   -4.41299200
 C                 -1.95022500   -0.87572600   -6.74254000
 H                 -2.88579700   -2.50539400   -5.69599300
 C                 -1.73205000    1.19596900   -5.51321800
 H                 -2.55754600    1.19418800   -3.52276400
 C                 -1.52892500    0.45489900   -6.68033100
 H                 -1.80499000   -1.45179800   -7.65254600
 H                 -1.42397300    2.23691000   -5.46513700
 H                 -1.05380700    0.91599200   -7.54208500
 Ni                -4.61546000    0.09965000   -1.58412300
 C                 -7.73887300    2.59592300    0.93662200
 C                 -7.92026400    1.22406400    0.70713900
 C                 -6.61698800    3.24232000    0.38362500
 C                 -6.98806500    0.50703700   -0.04220600
 H                 -8.78863700    0.71918700    1.12853900
 C                 -5.70004200    2.52505500   -0.37072200
 C                 -5.85842800    1.14222300   -0.58525100
 H                 -4.83746700    3.03416800   -0.79205100
 H                 -6.48731500    4.30531700    0.56688200
 H                 -7.13455800   -0.55977700   -0.19315000
 Br                -5.73242200    0.93967700   -3.55126900
 C                 -8.69741700    3.33346300    1.76827800
 H                 -9.55210600    2.72181100    2.13948400
 O                 -8.61440100    4.51544000    2.06865700

82
Oxidative Addition Product - OCF3
 C                  0.43544500   -0.22339400   -0.41057700
 C                 -0.90749200    0.17853100   -0.66068800
 C                 -1.75929900   -0.47494500    0.29768700
 C                 -0.91384700   -1.27061100    1.14583400
 C                  0.43056800   -1.11643000    0.70227400
 H                  1.29924200    0.05515900   -0.99992400
 H                 -1.24741300    0.81627300   -1.46582400
 H                 -1.24922100   -1.92003500    1.94163000
 H                  1.29139400   -1.63381200    1.10591900
 C                  0.12858900   -3.32737100   -1.96674000
 C                 -0.74782000   -3.92269900   -1.01148800
 C                 -0.63860700   -2.44757000   -2.78324800
 H                  1.19795200   -3.48041700   -2.03352300
 C                 -2.05733300   -3.40648000   -1.22731100
 H                 -0.46162300   -4.60577600   -0.22219600
 C                 -2.00095200   -2.47919600   -2.32587800
 H                 -0.25966900   -1.82133000   -3.57848300
 H                 -2.93502200   -3.64100900   -0.64227400
 Fe                -0.78651300   -1.85516600   -0.81804000
 P                 -3.56258800   -0.23630400    0.35402600
 P                 -3.39152300   -1.45768700   -2.94498200
 C                 -4.25793200   -1.75934200    1.10714400
 C                 -3.95143900   -2.15052000    2.42067500
 C                 -5.11775800   -2.55919800    0.33983100
 C                 -4.46698000   -3.33913300    2.93838100
 H                 -3.32473000   -1.51967000    3.04357100
 C                 -5.63477500   -3.74745400    0.85927800
 H                 -5.37746800   -2.25744200   -0.66986400
 C                 -5.30377900   -4.14224800    2.15713000
 H                 -4.22070600   -3.63495100    3.95453100
 H                 -6.29359100   -4.35795900    0.24805400
 H                 -5.70453100   -5.06646000    2.56447000
 C                 -3.71439500    1.03404200    1.68033600
 C                 -4.82508700    1.05294000    2.53693900
 C                 -2.75576900    2.05319600    1.78145100
 C                 -4.97638000    2.07670300    3.47123200
 H                 -5.58519200    0.28369700    2.46205000
 C                 -2.90986000    3.07537400    2.71953000
 H                 -1.88839600    2.05561300    1.12843100
 C                 -4.02076700    3.09113800    3.56502900
 H                 -5.84833100    2.08487000    4.11939100
 H                 -2.15973400    3.85884000    2.78773600
 H                 -4.14344400    3.89024100    4.29103900
 C                 -4.57199800   -2.77646800   -3.46935700
 C                 -5.95369800   -2.54056800   -3.39079800
 C                 -4.12054200   -4.03905000   -3.89138900
 C                 -6.86328700   -3.54293200   -3.73353400
 H                 -6.31343800   -1.56788400   -3.07327100
 C                 -5.03229500   -5.03524400   -4.24270500
 H                 -3.05664700   -4.25175700   -3.93642300
 C                 -6.40552000   -4.79037600   -4.16252900
 H                 -7.92937500   -3.34304500   -3.66734100
 H                 -4.66876800   -6.00497100   -4.57233100
 H                 -7.11395700   -5.56963100   -4.43070800
 C                 -2.62563400   -0.75562600   -4.46076800
 C                 -2.43362200   -1.49630400   -5.63390200
 C                 -2.14405300    0.55920900   -4.39005800
 C                 -1.76032300   -0.92926200   -6.71801900
 H                 -2.81393200   -2.51010700   -5.70983500
 C                 -1.46014900    1.11988400   -5.46860000
 H                 -2.33947300    1.15154400   -3.50122300
 C                 -1.26707400    0.37522900   -6.63509400
 H                 -1.62337800   -1.50691600   -7.62832700
 H                 -1.09687800    2.14202100   -5.40493500
 H                 -0.74423200    0.81413900   -7.48066000
 Ni                -4.50448100    0.17254200   -1.63186800
 C                 -7.55352400    2.78220800    0.82006100
 C                 -7.80107000    1.43004100    0.62384100
 C                 -6.42729500    3.40555100    0.28936800
 C                 -6.87643700    0.67816300   -0.10934000
 H                 -8.69387000    0.97944500    1.04702100
 C                 -5.52303800    2.64081100   -0.44727400
 C                 -5.72290000    1.26681000   -0.64818300
 H                 -4.64227000    3.12268500   -0.86240600
 H                 -6.26923700    4.46537700    0.46009900
 H                 -7.05999600   -0.38477900   -0.24484700
 Br                -5.54057300    1.04949400   -3.62816300
 O                 -8.44211300    3.52418500    1.63663800
 C                 -9.39663200    4.22736800    0.99534400
 F                -10.18675600    3.45274400    0.22301100
 F                -10.16398200    4.81738600    1.92081400
 F                 -8.88966800    5.19121800    0.19579600

78
Oxidative Addition Product - H
 C                 -1.42013700    0.65098100   -0.26030200
 C                 -2.81584100    0.86080800   -0.44744700
 C                 -3.52595900    0.05166400    0.50701600
 C                 -2.54187600   -0.64410900    1.29063100
 C                 -1.25198300   -0.27680500    0.81090200
 H                 -0.62965500    1.07787900   -0.86355500
 H                 -3.27886500    1.47291100   -1.21014400
 H                 -2.74676400   -1.36974000    2.06439200
 H                 -0.31021500   -0.67845500    1.16224600
 C                 -1.33456400   -2.40512100   -1.94041100
 C                 -2.08558100   -3.15660800   -0.98846000
 C                 -2.24553100   -1.61033100   -2.69426700
 H                 -0.25729200   -2.40264000   -2.04447800
 C                 -3.46133400   -2.82272000   -1.14400700
 H                 -1.67988400   -3.82518000   -0.24012900
 C                 -3.57366500   -1.85324700   -2.20105500
 H                 -1.98602300   -0.90426800   -3.47036800
 H                 -4.27609800   -3.20191700   -0.54469300
 Fe                -2.40623700   -1.12488900   -0.70069000
 P                 -5.34185600    0.03517200    0.62773400
 P                 -5.10891400   -0.99876300   -2.72961900
 C                 -5.79379700   -1.61152900    1.30140000
 C                 -5.37504100   -2.04247100    2.57079800
 C                 -6.57250700   -2.46943400    0.51111900
 C                 -5.69991300   -3.32297700    3.01964900
 H                 -4.81159200   -1.37386800    3.21463500
 C                 -6.89822000   -3.75000300    0.96141200
 H                 -6.91871200   -2.13810600   -0.46245200
 C                 -6.45555400   -4.18069600    2.21369600
 H                 -5.36883800   -3.64949200    4.00180800
 H                 -7.49596400   -4.40339000    0.33194600
 H                 -6.70759600   -5.17681700    2.56730500
 C                 -5.61104900    1.18487500    2.04110600
 C                 -6.69590300    1.00982500    2.91320400
 C                 -4.77207200    2.29650900    2.20766300
 C                 -6.93600500    1.93173800    3.93101600
 H                 -7.36718600    0.16832000    2.78555400
 C                 -5.01673700    3.21785900    3.22745300
 H                 -3.92693300    2.45048300    1.54384100
 C                 -6.09860200    3.03823200    4.09108900
 H                 -7.78607300    1.78892900    4.59236000
 H                 -4.35867500    4.07468000    3.34532900
 H                 -6.28991900    3.75794500    4.88252200
 C                 -6.15274400   -2.43424700   -3.23886400
 C                 -7.55006800   -2.34132500   -3.13346900
 C                 -5.58293600   -3.64073400   -3.67973800
 C                 -8.35807500   -3.43080900   -3.46440000
 H                 -8.00248500   -1.41327100   -2.80046000
 C                 -6.39408700   -4.72501900   -4.01774700
 H                 -4.50420500   -3.74078200   -3.75013400
 C                 -7.78323400   -4.62350400   -3.90846800
 H                 -9.43753000   -3.34242500   -3.37594300
 H                 -5.93905100   -5.65040000   -4.36090000
 H                 -8.41335500   -5.47077500   -4.16588400
 C                 -4.49917100   -0.19666700   -4.26754100
 C                 -4.30101700   -0.90139100   -5.46141200
 C                 -4.13751400    1.15597000   -4.19763600
 C                 -3.73776000   -0.26242900   -6.56794000
 H                 -4.59029800   -1.94524300   -5.53398900
 C                 -3.56187000    1.78932100   -5.29929100
 H                 -4.33834600    1.71722700   -3.29032700
 C                 -3.36063900    1.08030100   -6.48663100
 H                 -3.59496400   -0.81425600   -7.49330200
 H                 -3.28843900    2.83917400   -5.23598500
 H                 -2.92116700    1.57530200   -7.34857300
 Ni                -6.36476700    0.43359100   -1.31205100
 C                 -9.74605400    2.44813300    1.31824700
 C                 -9.77176400    1.08285600    1.02979200
 C                 -8.70191400    3.23567400    0.82049200
 C                 -8.75380500    0.50796200    0.25817100
 H                -10.58074800    0.45969100    1.40674600
 C                 -7.69358900    2.65889300    0.04636100
 C                 -7.70023500    1.28663400   -0.24150400
 H                 -6.89010600    3.28332200   -0.33615300
 H                 -8.67397600    4.30161200    1.03699000
 H                 -8.78432600   -0.56035000    0.05442100
 Br                -7.50374800    1.32781900   -3.24586100
 H                -10.53042600    2.89621000    1.92353800

82
Oxidative Addition Product - OMe
 C                 -0.11466800    0.58981000   -0.57980300
 C                 -1.52666900    0.64087400   -0.73999100
 C                 -2.13177900   -0.15322500    0.29761200
 C                 -1.06271800   -0.67532200    1.10620900
 C                  0.17092600   -0.22038000    0.55926300
 H                  0.61445100    1.04308400   -1.23836900
 H                 -2.07000100    1.13816200   -1.53193100
 H                 -1.16241500   -1.34507200    1.94706100
 H                  1.15632900   -0.49198800    0.91533800
 C                  0.28558700   -2.57069400   -1.97947900
 C                 -0.36902800   -3.31256700   -0.95203100
 C                 -0.71497300   -1.96030900   -2.78857400
 H                  1.35474900   -2.45220100   -2.09942500
 C                 -1.77475600   -3.15681200   -1.11752100
 H                  0.11435500   -3.85728100   -0.15125600
 C                 -2.00478900   -2.30923200   -2.25720000
 H                 -0.54042500   -1.30545500   -3.63030400
 H                 -2.53543000   -3.57764100   -0.47739700
 Fe                -0.91512300   -1.31274400   -0.84258000
 P                 -3.93348400   -0.39404600    0.36847500
 P                 -3.62521500   -1.68986500   -2.86176400
 C                 -4.24869200   -2.11053600    0.94401500
 C                 -3.66772600   -2.63495400    2.11093600
 C                 -5.11406400   -2.91781600    0.19367600
 C                 -3.89892000   -3.96042100    2.47659100
 H                 -3.05185300   -2.00531700    2.74444200
 C                 -5.34734900   -4.24541200    0.56025900
 H                 -5.59964400   -2.51047200   -0.68565500
 C                 -4.72839500   -4.77235300    1.69440000
 H                 -3.43746000   -4.35958800    3.37586700
 H                 -6.00458400   -4.86066100   -0.04749700
 H                 -4.90099700   -5.80669700    1.97923900
 C                 -4.43919500    0.61378000    1.82271300
 C                 -5.46726300    0.18344700    2.67418300
 C                 -3.85122000    1.86840500    2.03816300
 C                 -5.89588200    0.99464800    3.72585300
 H                 -5.93814200   -0.78228500    2.51803800
 C                 -4.28693600    2.67946500    3.08536400
 H                 -3.06647100    2.22204000    1.37802900
 C                 -5.30907100    2.24460400    3.93250800
 H                 -6.69192400    0.64935500    4.38029800
 H                 -3.83096800    3.65442600    3.23345600
 H                 -5.64733500    2.87867600    4.74784900
 C                 -4.52279200   -3.25454000   -3.24031800
 C                 -5.92667400   -3.24005300   -3.26461800
 C                 -3.84866700   -4.46483000   -3.46973400
 C                 -6.63977000   -4.41337000   -3.51514900
 H                 -6.45451900   -2.30732900   -3.09228200
 C                 -4.56556900   -5.63640800   -3.72054000
 H                 -2.76393000   -4.49800800   -3.44649200
 C                 -5.96182100   -5.61391000   -3.74215100
 H                 -7.72609500   -4.38686400   -3.53113700
 H                 -4.03099900   -6.56641200   -3.89564600
 H                 -6.51855600   -6.52750900   -3.93370900
 C                 -3.09190600   -1.00295100   -4.48504100
 C                 -2.87082400   -1.81007500   -5.60803700
 C                 -2.81275900    0.36903400   -4.55897400
 C                 -2.36987000   -1.25161400   -6.78595900
 H                 -3.09281100   -2.87218700   -5.56942200
 C                 -2.29974400    0.92359100   -5.73142900
 H                 -3.02350700    1.00493900   -3.70481000
 C                 -2.07766200    0.11293400   -6.84788700
 H                 -2.20953800   -1.88379900   -7.65534200
 H                 -2.09121000    1.98902000   -5.77790500
 H                 -1.68733800    0.54501800   -7.76548600
 Ni                -4.81101300   -0.00225200   -1.65815300
 C                 -6.32871900    4.04694800    0.26431000
 C                 -7.10733200    2.89303200    0.41191300
 C                 -5.15718100    3.99173400   -0.50155800
 C                 -6.68696000    1.69462300   -0.17647800
 H                 -8.02538300    2.90749800    0.98895500
 C                 -4.75537500    2.78634700   -1.07716900
 C                 -5.50130500    1.60977400   -0.90875400
 H                 -3.83630500    2.77040600   -1.66029300
 H                 -4.57201800    4.89952300   -0.62454500
 H                 -7.29625000    0.80511900   -0.03354300
 Br                -6.21843300    0.40939200   -3.57571300
 O                 -6.62009200    5.26322200    0.82761400
 C                 -7.76971900    5.34891500    1.65302800
 H                 -7.70804400    4.66262100    2.50973700
 H                 -7.80285800    6.37746900    2.02198000
 H                 -8.69341000    5.14252100    1.09383200

90
Oxidative Addition Product - NHPh
 C                  0.72701700   -1.39113000   -0.76958500
 C                 -0.46702300   -0.63690100   -0.95072400
 C                 -1.36628800   -0.94805200    0.12911400
 C                 -0.69592200   -1.89371500    0.98005400
 C                  0.58484800   -2.16637300    0.41965900
 H                  1.56972800   -1.41205800   -1.44830400
 H                 -0.69255300    0.01351700   -1.78494200
 H                 -1.11709700   -2.36366300    1.85708000
 H                  1.30152200   -2.88207100    0.80157700
 C                 -0.61041600   -4.40516800   -1.95255400
 C                 -1.54956100   -4.60982300   -0.90048900
 C                 -1.12774100   -3.40020500   -2.81856700
 H                  0.35160200   -4.89097700   -2.05260300
 C                 -2.64635500   -3.72564000   -1.10809000
 H                 -1.43073900   -5.27807700   -0.05745000
 C                 -2.39781000   -2.96115400   -2.30319900
 H                 -0.62458800   -2.99125000   -3.68233500
 H                 -3.48516100   -3.60763700   -0.43869100
 Fe                -0.93821700   -2.62576300   -0.92360100
 P                 -3.01798800   -0.19705000    0.30005600
 P                 -3.43175100   -1.58123400   -2.93980300
 C                 -3.99871300   -1.38709500    1.29842700
 C                 -3.65700400   -1.71669000    2.61964000
 C                 -5.11799800   -1.99583600    0.71001200
 C                 -4.40226300   -2.66353400    3.32362800
 H                 -2.81953600   -1.22278900    3.10322000
 C                 -5.86426400   -2.94123900    1.41604500
 H                 -5.40237500   -1.72946100   -0.30470100
 C                 -5.50259300   -3.28103500    2.72162900
 H                 -4.12786900   -2.91408300    4.34473800
 H                 -6.72786100   -3.40449400    0.94686100
 H                 -6.08235500   -4.01575000    3.27367200
 C                 -2.65085800    1.18264500    1.46609500
 C                 -3.58752400    1.58610200    2.42938300
 C                 -1.45117700    1.89856500    1.33882200
 C                 -3.32807400    2.68542900    3.24693200
 H                 -4.53061100    1.06090900    2.52640400
 C                 -1.19552500    2.99944100    2.15827600
 H                 -0.71105800    1.60301500    0.60140800
 C                 -2.13306700    3.39641700    3.11343800
 H                 -4.06886300    2.99165100    3.98051500
 H                 -0.26153800    3.54423500    2.04819900
 H                 -1.93405900    4.25552000    3.74871400
 C                 -4.89040000   -2.47001500   -3.63887600
 C                 -5.42263500   -2.12534200   -4.89065700
 C                 -5.54797600   -3.44201500   -2.86782900
 C                 -6.57497700   -2.75329100   -5.36558700
 H                 -4.94504900   -1.36047700   -5.49102800
 C                 -6.70412500   -4.06330000   -3.34299300
 H                 -5.16456300   -3.72666500   -1.89402800
 C                 -7.22021600   -3.72210500   -4.59459800
 H                 -6.97100200   -2.47605200   -6.33884600
 H                 -7.19801200   -4.81619300   -2.73419200
 H                 -8.11962800   -4.20611200   -4.96581800
 C                 -2.44755000   -1.02315000   -4.38584000
 C                 -2.18856300   -1.86200700   -5.48152600
 C                 -1.90193600    0.26816500   -4.36842000
 C                 -1.38765400   -1.41792200   -6.53458000
 H                 -2.61396900   -2.86096100   -5.51237300
 C                 -1.09355100    0.70816400   -5.41795700
 H                 -2.13898400    0.93637100   -3.54588700
 C                 -0.83526900   -0.13427800   -6.50162500
 H                 -1.19680000   -2.07292000   -7.38044500
 H                 -0.68029700    1.71275600   -5.39506200
 H                 -0.21270300    0.21070700   -7.32288100
 Ni                -4.09381500    0.25128000   -1.59906300
 C                 -6.13973600    3.76689800    0.86079300
 C                 -6.67917000    2.47176900    0.86535900
 C                 -4.97047900    4.00224300    0.11659300
 C                 -6.06694700    1.45241600    0.12907000
 H                 -7.56230400    2.25512800    1.45843500
 C                 -4.35879200    2.97026100   -0.59067800
 C                 -4.89257100    1.67400300   -0.60056800
 H                 -3.45111100    3.18408800   -1.14973300
 H                 -4.54471300    5.00407500    0.09786200
 H                 -6.51344500    0.46141200    0.15110300
 Br                -5.28294700    1.10811600   -3.51300300
 N                 -6.68036600    4.81727800    1.62724300
 H                 -6.02028800    5.53784100    1.88663700
 C                 -8.01705700    5.12812600    1.86960300
 C                 -9.09020500    4.52808100    1.18205400
 C                 -8.30926500    6.11217800    2.83725800
 C                -10.40364200    4.89563500    1.47351400
 H                 -8.89455100    3.79680300    0.40655000
 C                 -9.62461700    6.47717900    3.10868100
 H                 -7.49046200    6.58580900    3.37556900
 C                -10.68796300    5.86654300    2.43654700
 H                -11.21387100    4.41966800    0.92618800
 H                 -9.81899600    7.24074600    3.85822400
 H                -11.71456200    6.14565500    2.65594800

86
Oxidative Addition Product - NMe2
 C                  0.57775700   -0.53881100   -0.67707700
 C                 -0.73634100   -0.05516600   -0.93557800
 C                 -1.60110900   -0.50584400    0.12296800
 C                 -0.79058800   -1.26179300    1.03893600
 C                  0.54345900   -1.28385700    0.53922100
 H                  1.43666100   -0.41113300   -1.32280000
 H                 -1.05103300    0.50582200   -1.80521000
 H                 -1.14495300   -1.77887200    1.91900300
 H                  1.37369400   -1.82065000    0.97999700
 C                 -0.05630500   -3.81113400   -1.76425300
 C                 -0.98441200   -4.16186100   -0.74114900
 C                 -0.72398000   -2.96841700   -2.69805100
 H                  0.98810700   -4.09275600   -1.80246700
 C                 -2.22604900   -3.52916500   -1.03448900
 H                 -0.77218900   -4.75527100    0.13880800
 C                 -2.08008600   -2.77854600   -2.25523200
 H                 -0.27239700   -2.49843500   -3.55932700
 H                 -3.10175800   -3.55496000   -0.40366700
 Fe                -0.78850700   -2.09724700   -0.83680900
 P                 -3.38140800   -0.10875200    0.19152500
 P                 -3.34142600   -1.66952400   -3.00040300
 C                 -4.13842700   -1.44125900    1.20582700
 C                 -3.80158300   -1.63716100    2.55449800
 C                 -5.07622300   -2.29648200    0.60623000
 C                 -4.36748000   -2.68885400    3.27660300
 H                 -3.11043600   -0.95898000    3.04554100
 C                 -5.64373200   -3.34670800    1.33014000
 H                 -5.36212600   -2.14025000   -0.43074200
 C                 -5.28453600   -3.54826500    2.66474500
 H                 -4.09762900   -2.83241000    4.31937000
 H                 -6.36791000   -4.00013400    0.85139000
 H                 -5.72659400   -4.36382400    3.23053800
 C                 -3.36325800    1.35575000    1.31289700
 C                 -4.42257200    1.59634900    2.20086800
 C                 -2.31977000    2.28891100    1.22672600
 C                 -4.43626700    2.74764400    2.98644100
 H                 -5.25452100    0.90419400    2.25673000
 C                 -2.33780400    3.44208300    2.01393900
 H                 -1.48996600    2.12328300    0.54675000
 C                 -3.39478800    3.67420300    2.89540800
 H                 -5.27235800    2.92742400    3.65643400
 H                 -1.52293400    4.15716400    1.93663900
 H                 -3.41001800    4.57454400    3.50393000
 C                 -4.54043400   -2.87086800   -3.72602500
 C                 -5.07525300   -2.68082200   -5.00953400
 C                 -5.00480700   -3.94503400   -2.95082900
 C                 -6.03814300   -3.55841000   -5.50994400
 H                 -4.74676100   -1.84424200   -5.61455700
 C                 -5.97200900   -4.81778300   -3.45205400
 H                 -4.61468300   -4.11332200   -1.95332200
 C                 -6.49029800   -4.62798300   -4.73441000
 H                 -6.43918700   -3.39913200   -6.50730500
 H                 -6.31618000   -5.64683700   -2.83906400
 H                 -7.24249700   -5.30777700   -5.12570000
 C                 -2.41512600   -0.97826300   -4.42752900
 C                 -1.94199900   -1.78689600   -5.47292700
 C                 -2.13006100    0.39415100   -4.44065400
 C                 -1.18537600   -1.23130300   -6.50559800
 H                 -2.16734500   -2.84947600   -5.48026700
 C                 -1.36585800    0.94764900   -5.46941100
 H                 -2.53608100    1.03061400   -3.65997300
 C                 -0.89215300    0.13540300   -6.50231200
 H                 -0.82736700   -1.86479500   -7.31279300
 H                 -1.15473700    2.01350000   -5.47045300
 H                 -0.30383800    0.56686700   -7.30781100
 Ni                -4.42842100    0.03073400   -1.76969800
 C                 -7.29837800    3.11972400    0.47996300
 C                 -7.55975800    1.73347200    0.46791300
 C                 -6.15854600    3.56207400   -0.22990200
 C                 -6.70024800    0.84260200   -0.18327000
 H                 -8.43539300    1.33222200    0.96605500
 C                 -5.31530600    2.65750300   -0.87211100
 C                 -5.55474600    1.27860100   -0.85668500
 H                 -4.44755500    3.04646500   -1.40037400
 H                 -5.91771800    4.61758000   -0.28262200
 H                 -6.94649300   -0.21644200   -0.15861900
 Br                -5.66558900    0.56191200   -3.77387500
 N                 -8.12147100    4.01649800    1.18124200
 C                 -7.99100000    5.43394700    0.88293000
 H                 -8.69042000    5.99750200    1.50597300
 H                 -6.98338300    5.79013500    1.12440400
 H                 -8.19563300    5.67642900   -0.17425400
 C                 -9.45316300    3.56454500    1.55275900
 H                -10.06177300    3.25352100    0.68632800
 H                 -9.39984600    2.72025700    2.24959300
 H                 -9.97671000    4.37422600    2.06762500

83
eta2-CO complex - COMe
 C                 -1.45722200    0.33743200    0.07575400
 C                 -2.84810900    0.63854100    0.01472500
 C                 -3.54798200   -0.26072700    0.89351200
 C                 -2.56133700   -1.11605400    1.49239400
 C                 -1.28104000   -0.74768500    0.98535600
 H                 -0.68023500    0.81311700   -0.50861300
 H                 -3.31327800    1.37316000   -0.62873900
 H                 -2.76321600   -1.94153300    2.16000800
 H                 -0.34624300   -1.24612100    1.20796000
 C                 -1.59757900   -2.50016100   -1.96073200
 C                 -2.42384600   -3.29933200   -1.11502900
 C                 -2.42503500   -1.53385800   -2.60409500
 H                 -0.52275600   -2.57986100   -2.06158500
 C                 -3.76140900   -2.82324900   -1.22522400
 H                 -2.08797500   -4.09185000   -0.45879300
 C                 -3.77475300   -1.72002100   -2.14844100
 H                 -2.09148700   -0.75528200   -3.27587200
 H                 -4.61210300   -3.19240300   -0.66973900
 Fe                -2.55625600   -1.30425900   -0.55904700
 P                 -5.37010300   -0.26501000    1.04869200
 P                 -5.25458100   -0.71111900   -2.50094900
 C                 -5.76699900   -1.90350300    1.78612600
 C                 -5.30182800   -2.30833100    3.04850100
 C                 -6.58976100   -2.77118900    1.05314800
 C                 -5.63688900   -3.56528600    3.55316600
 H                 -4.69414000   -1.63369000    3.64507100
 C                 -6.92826700   -4.02722200    1.56041900
 H                 -6.97468800   -2.45120300    0.08961100
 C                 -6.44859100   -4.42745900    2.80882400
 H                 -5.27289100   -3.86886500    4.53120000
 H                 -7.57511300   -4.68384500    0.98521200
 H                 -6.71495100   -5.40291300    3.20701900
 C                 -5.64405200    0.91887100    2.44043200
 C                 -6.62444000    0.68515300    3.41750600
 C                 -4.96230900    2.14694300    2.44746200
 C                 -6.91123400    1.65598100    4.38039500
 H                 -7.16968300   -0.25210000    3.42682500
 C                 -5.24971000    3.11409100    3.41058900
 H                 -4.20139600    2.35072200    1.69949300
 C                 -6.22761200    2.87323800    4.37980600
 H                 -7.67195800    1.45749700    5.13114600
 H                 -4.70899400    4.05690100    3.40341000
 H                 -6.45240600    3.62796600    5.12855600
 C                 -6.23528000   -1.79693100   -3.62100000
 C                 -7.58254500   -1.45585800   -3.83048500
 C                 -5.70324100   -2.92861100   -4.25644800
 C                 -8.37750500   -2.23127200   -4.67577200
 H                 -7.99745700   -0.59227200   -3.31689400
 C                 -6.50617500   -3.70512100   -5.09566600
 H                 -4.66645100   -3.20872600   -4.09355400
 C                 -7.84206900   -3.35708200   -5.30829700
 H                 -9.41824700   -1.95990000   -4.83341500
 H                 -6.08648000   -4.58221700   -5.58185900
 H                 -8.46471600   -3.96373300   -5.96077200
 C                 -4.59250200    0.59064100   -3.62477300
 C                 -4.10823300    0.30361700   -4.91005600
 C                 -4.57367900    1.91536100   -3.16562400
 C                 -3.59521400    1.32342000   -5.71237300
 H                 -4.13883200   -0.71576300   -5.28492500
 C                 -4.05786700    2.93545000   -3.96810300
 H                 -4.98008200    2.14159500   -2.18279400
 C                 -3.56522600    2.63960000   -5.24075300
 H                 -3.22416100    1.09237800   -6.70746700
 H                 -4.05092500    3.95911500   -3.60331100
 H                 -3.16866900    3.43282300   -5.86901900
 Ni                -6.44017600    0.13867900   -0.80302600
 C                 -8.14623300    1.02993300   -0.34681600
 O                 -7.96767100    0.88664500   -1.64956300
 C                 -9.02231700    0.03748100    0.34274300
 C                 -9.44333500    0.19823300    1.67526700
 C                 -9.41273600   -1.13699100   -0.33207700
 C                -10.17306200   -0.79462800    2.33061900
 H                 -9.18359800    1.09658200    2.22340500
 C                -10.14471300   -2.13382900    0.30472700
 H                 -9.10609800   -1.26775300   -1.36372500
 C                -10.50797900   -1.95885800    1.64176500
 H                -10.47365600   -0.65967500    3.36449500
 H                -10.42217600   -3.03702500   -0.22908400
 Br               -11.49049400   -3.35725100    2.55199200
 C                 -8.02117300    2.42651900    0.23601600
 H                 -8.98666200    2.95499400    0.20099000
 H                 -7.67784000    2.41968900    1.27375000
 H                 -7.29989500    2.99371500   -0.35873900

90
eta2-CO complex - COPh
 C                 -1.53755500    0.81648300    0.35442900
 C                 -2.95208100    0.94089700    0.25373200
 C                 -3.55926200   -0.07780300    1.06926000
 C                 -2.49119900   -0.82228900    1.67652300
 C                 -1.25357600   -0.27309100    1.23114800
 H                 -0.80825600    1.40710700   -0.18445400
 H                 -3.49840800    1.63184100   -0.37634800
 H                 -2.59982100   -1.69035200    2.30999800
 H                 -0.26978400   -0.65464900    1.47323800
 C                 -1.24543100   -1.88529700   -1.81401500
 C                 -1.94253600   -2.84467900   -1.02030600
 C                 -2.21078000   -1.03439400   -2.42869100
 H                 -0.17081900   -1.78912600   -1.90092800
 C                 -3.33864300   -2.58461600   -1.13499100
 H                 -1.49135200   -3.60536500   -0.39645400
 C                 -3.51783200   -1.46047300   -2.01381600
 H                 -2.00095400   -0.18569000   -3.06484000
 H                 -4.13011400   -3.11331800   -0.62299900
 Fe                -2.39487200   -0.92611500   -0.37838300
 P                 -5.37650900   -0.26277900    1.14366900
 P                 -5.12074500   -0.64985600   -2.36177900
 C                 -5.70087100   -2.03420100    1.51258300
 C                 -5.15703000   -2.71092600    2.61674400
 C                 -6.53824600   -2.73362700    0.62980100
 C                 -5.41305900   -4.06945000    2.80596200
 H                 -4.55137300   -2.17255500    3.33931600
 C                 -6.79588700   -4.09286900    0.82016600
 H                 -6.98226700   -2.21186400   -0.21179100
 C                 -6.22588400   -4.76407500    1.90374800
 H                 -4.98360500   -4.58518200    3.66079000
 H                 -7.43898400   -4.61895300    0.11998000
 H                 -6.42226000   -5.82233900    2.05397400
 C                 -5.77239900    0.61403000    2.72026500
 C                 -6.62696000    0.07372200    3.69361300
 C                 -5.26842600    1.91166500    2.90541500
 C                 -6.96263300    0.81394300    4.83039300
 H                 -7.03420500   -0.92476200    3.56871500
 C                 -5.60248000    2.64612700    4.04217800
 H                 -4.62158000    2.35665000    2.15615000
 C                 -6.45014900    2.09981000    5.00924400
 H                 -7.62423600    0.38052000    5.57608300
 H                 -5.20986500    3.65151000    4.16350400
 H                 -6.71267300    2.67503800    5.89311800
 C                 -6.15074800   -2.04523500   -2.99556300
 C                 -7.54481800   -1.89550400   -2.91550900
 C                 -5.61930500   -3.23502000   -3.51408800
 C                 -8.39196700   -2.91962800   -3.33947200
 H                 -7.95691800   -0.97905000   -2.50336600
 C                 -6.46960100   -4.25849000   -3.93835700
 H                 -4.54399300   -3.37290400   -3.57331100
 C                 -7.85564100   -4.10511600   -3.84889400
 H                 -9.46854300   -2.79375200   -3.26086800
 H                 -6.04769300   -5.17857900   -4.33459700
 H                 -8.51405800   -4.90726600   -4.17182900
 C                 -4.74552800    0.34636800   -3.86554800
 C                 -4.13316900   -0.21352100   -4.99859900
 C                 -5.10234300    1.70195700   -3.87303400
 C                 -3.86513900    0.57703800   -6.11508300
 H                 -3.86660300   -1.26687200   -5.00676300
 C                 -4.83241600    2.49160800   -4.99463600
 H                 -5.62307400    2.11877800   -3.01626900
 C                 -4.21140600    1.93279100   -6.11254100
 H                 -3.39068800    0.13670600   -6.98827800
 H                 -5.11560800    3.54095300   -4.99432500
 H                 -4.00296500    2.54717300   -6.98466900
 Ni                -6.24749600    0.42903700   -0.74100600
 C                 -7.83602500    1.57588900   -0.42769000
 O                 -7.46324800    1.52858300   -1.70111700
 C                 -8.99203900    0.69137000   -0.05807700
 C                 -9.18752500    0.19635700    1.24279200
 C                 -9.86956500    0.25902700   -1.06687100
 C                -10.20143700   -0.71553300    1.52814700
 H                 -8.51622400    0.50127900    2.03675800
 C                -10.89397700   -0.64906400   -0.79991800
 H                 -9.72962300    0.63464700   -2.07508600
 C                -11.04509200   -1.13501700    0.49832500
 H                -10.32298300   -1.10177400    2.53474800
 H                -11.56275500   -0.97087000   -1.59155400
 Br               -12.44584700   -2.41664400    0.87859100
 C                 -7.53609600    2.82657600    0.34145000
 C                 -8.30228700    3.26842100    1.43248000
 C                 -6.44060200    3.62094400   -0.05562100
 C                 -7.97221700    4.44121500    2.11523600
 H                 -9.17135700    2.70390300    1.75068500
 C                 -6.11027100    4.78789400    0.62677800
 H                 -5.85003600    3.29809400   -0.90720700
 C                 -6.87430300    5.20639600    1.72265000
 H                 -8.58229200    4.75466700    2.95878500
 H                 -5.25645300    5.37798400    0.30156300
 H                 -6.61864000    6.11773900    2.25694000

83
eta2-CO complex - COCF3
 C                 -1.46259100    0.60572700    0.29561300
 C                 -2.86829700    0.80892300    0.19599500
 C                 -3.52754600   -0.19270800    0.99150600
 C                 -2.50353700   -1.00771700    1.58246400
 C                 -1.23816000   -0.51656200    1.14864600
 H                 -0.70187000    1.16757000   -0.23047400
 H                 -3.37277300    1.54929200   -0.41161600
 H                 -2.66803300   -1.88148000    2.19677200
 H                 -0.27671500   -0.95705700    1.37948700
 C                 -1.29692200   -2.04224200   -1.93517400
 C                 -2.01250700   -2.99435700   -1.14967200
 C                 -2.24282700   -1.15681700   -2.52864100
 H                 -0.22085000   -1.97149400   -2.02759800
 C                 -3.40163200   -2.69479800   -1.24661400
 H                 -1.57668400   -3.77496500   -0.53970900
 C                 -3.55786600   -1.55169900   -2.10657300
 H                 -2.01385900   -0.30279500   -3.15032200
 H                 -4.19958800   -3.21052500   -0.73157600
 Fe                -2.40971700   -1.07435600   -0.47447000
 P                 -5.34269400   -0.31555000    1.07870500
 P                 -5.14112600   -0.70914100   -2.44838500
 C                 -5.69665300   -2.06620500    1.52083700
 C                 -5.26665700   -2.63217700    2.73177300
 C                 -6.43442900   -2.85276500    0.62334200
 C                 -5.54051100   -3.96914200    3.02097600
 H                 -4.73396900   -2.02188000    3.45528000
 C                 -6.71165700   -4.19024100    0.91536600
 H                 -6.79124400   -2.41542200   -0.30489100
 C                 -6.25892900   -4.75137300    2.11118500
 H                 -5.20088800   -4.39834400    3.95983800
 H                 -7.28307400   -4.78758800    0.21021300
 H                 -6.47517800   -5.79115800    2.34133800
 C                 -5.74802400    0.59274300    2.62854700
 C                 -6.87745700    0.23461000    3.38040100
 C                 -4.99699400    1.71279800    3.01485600
 C                 -7.24424600    0.98297400    4.50042200
 H                 -7.47320000   -0.62622300    3.09467200
 C                 -5.36772500    2.45936200    4.13324200
 H                 -4.12351400    2.00792100    2.44080800
 C                 -6.49277500    2.09749100    4.87863400
 H                 -8.12096700    0.69415400    5.07432600
 H                 -4.77628700    3.32427800    4.42191000
 H                 -6.78049900    2.68057900    5.74942900
 C                 -6.13566500   -1.98772200   -3.32815200
 C                 -7.49831600   -1.70297700   -3.52529700
 C                 -5.61107800   -3.20032700   -3.79658200
 C                 -8.31875500   -2.61925400   -4.18312900
 H                 -7.90300800   -0.76329800   -3.15855200
 C                 -6.43947600   -4.11747400   -4.44892600
 H                 -4.56111900   -3.43531200   -3.65140700
 C                 -7.79215700   -3.83018100   -4.64263200
 H                 -9.37033100   -2.38847400   -4.33232400
 H                 -6.02479000   -5.05654600   -4.80640800
 H                 -8.43370400   -4.54650400   -5.14907600
 C                 -4.69825100    0.48335200   -3.77749900
 C                 -4.12413100    0.05753100   -4.98633400
 C                 -4.95689100    1.84664300   -3.57764800
 C                 -3.79303400    0.98670500   -5.97136200
 H                 -3.94012800   -1.00003200   -5.15637000
 C                 -4.62184000    2.77526400   -4.56694300
 H                 -5.44413300    2.17430700   -2.66457400
 C                 -4.03733800    2.34806600   -5.76012100
 H                 -3.34992100    0.65020200   -6.90498300
 H                 -4.82854600    3.82986700   -4.40566800
 H                 -3.78025100    3.07076900   -6.53008800
 Ni                -6.31272200    0.26438500   -0.79270500
 C                 -7.91630000    1.31929700   -0.45112400
 O                 -7.73623900    1.07056500   -1.74357100
 C                 -8.98022300    0.58077400    0.29348600
 C                 -9.47682100    0.97230400    1.54857000
 C                 -9.47556800   -0.61064900   -0.27023300
 C                -10.41438700    0.19242500    2.22759000
 H                 -9.12805000    1.88102700    2.02100600
 C                -10.40241000   -1.40278400    0.39891700
 H                 -9.10619900   -0.92090500   -1.24063300
 C                -10.86128900   -0.99488200    1.65299600
 H                -10.78108700    0.50987100    3.19807400
 H                -10.76121800   -2.32338000   -0.04906800
 Br               -12.13497000   -2.09761000    2.60542800
 C                 -7.62953800    2.75803100   -0.05440200
 F                 -8.70725000    3.56808200   -0.23648900
 F                 -7.26966900    2.89370000    1.24872500
 F                 -6.61917500    3.28823300   -0.78633600

80
eta2-CO complex - CHO
 C                 -1.47906900    0.35393600    0.06541500
 C                 -2.87150200    0.64775300    0.00513600
 C                 -3.56552000   -0.25245000    0.88781000
 C                 -2.57380600   -1.10118400    1.48765800
 C                 -1.29614500   -0.72772200    0.97771000
 H                 -0.70536700    0.83203200   -0.52132000
 H                 -3.34055800    1.37856600   -0.64007800
 H                 -2.77047300   -1.92551000    2.15822500
 H                 -0.35851500   -1.22068200    1.20050300
 C                 -1.60824800   -2.49582400   -1.95839200
 C                 -2.43847700   -3.29188000   -1.11365400
 C                 -2.43213700   -1.53000600   -2.60707200
 H                 -0.53314500   -2.57693300   -2.05498900
 C                 -3.77505100   -2.81461200   -1.22992800
 H                 -2.10591900   -4.08315200   -0.45426000
 C                 -3.78375000   -1.71364500   -2.15595900
 H                 -2.09504200   -0.75297400   -3.27883200
 H                 -4.62804600   -3.18200500   -0.67669000
 Fe                -2.57078100   -1.29488900   -0.56352500
 P                 -5.38718300   -0.26694600    1.04268200
 P                 -5.26229900   -0.70569400   -2.51442100
 C                 -5.77603600   -1.89702000    1.80027300
 C                 -5.30329000   -2.28714500    3.06448500
 C                 -6.59963700   -2.77458100    1.08006800
 C                 -5.63075900   -3.54035100    3.58308100
 H                 -4.69543000   -1.60405200    3.65120800
 C                 -6.93050200   -4.02690300    1.60149900
 H                 -6.99202400   -2.46516600    0.11592400
 C                 -6.44266600   -4.41297600    2.85117400
 H                 -5.26075800   -3.83289300    4.56219200
 H                 -7.57802400   -4.69155900    1.03637900
 H                 -6.70291400   -5.38553200    3.26029600
 C                 -5.67278600    0.93855400    2.41475700
 C                 -6.63649000    0.70451500    3.40821700
 C                 -4.99685600    2.16985100    2.40534500
 C                 -6.91166200    1.67776000    4.37198300
 H                 -7.17490100   -0.23652400    3.43213300
 C                 -5.27292300    3.13939800    3.36962300
 H                 -4.24503100    2.37249300    1.64789900
 C                 -6.23308400    2.89754100    4.35605100
 H                 -7.65827900    1.47842500    5.13654100
 H                 -4.73541900    4.08390800    3.35092900
 H                 -6.44748100    3.65335800    5.10678900
 C                 -6.24059400   -1.79219200   -3.63560800
 C                 -7.59334900   -1.46516600   -3.83117800
 C                 -5.70008800   -2.91160100   -4.28556900
 C                 -8.38577200   -2.24247300   -4.67727900
 H                 -8.01409300   -0.61082100   -3.30659500
 C                 -6.50028400   -3.68979100   -5.12568400
 H                 -4.65890800   -3.18119800   -4.13283600
 C                 -7.84200500   -3.35589600   -5.32433000
 H                 -9.43084400   -1.98205600   -4.82430200
 H                 -6.07423100   -4.55747800   -5.62306200
 H                 -8.46259100   -3.96410700   -5.97730100
 C                 -4.60182800    0.60140200   -3.63139600
 C                 -4.09209800    0.31717800   -4.90748400
 C                 -4.61201200    1.92788400   -3.17684000
 C                 -3.58177600    1.34180400   -5.70514400
 H                 -4.10053700   -0.70398100   -5.27853600
 C                 -4.09876700    2.95280700   -3.97499100
 H                 -5.04002000    2.15201500   -2.20255000
 C                 -3.57997700    2.65993200   -5.23787400
 H                 -3.19062100    1.11312400   -6.69306000
 H                 -4.11429200    3.97783400   -3.61441400
 H                 -3.18523800    3.45697700   -5.86243000
 Ni                -6.45737100    0.11941300   -0.81383000
 C                 -8.17207000    0.93275800   -0.34007400
 H                 -8.07801700    1.90549900    0.16670300
 O                 -7.97650100    0.88180800   -1.64488400
 C                 -9.05417700   -0.05389500    0.32505300
 C                 -9.45533200    0.12676200    1.65939100
 C                 -9.46303400   -1.22369400   -0.34244700
 C                -10.19607400   -0.84604200    2.32923800
 H                 -9.16651600    1.03229200    2.18546900
 C                -10.20920600   -2.20151600    0.30931400
 H                 -9.16330900   -1.36647100   -1.37540900
 C                -10.55829000   -2.00842700    1.64774700
 H                -10.48709100   -0.70075400    3.36443400
 H                -10.50771100   -3.10471100   -0.21294400
 Br               -11.56191800   -3.38059100    2.57492500

84
eta2-CO complex - CO2Me
 C                 -1.49508800    0.38610700    0.01382700
 C                 -2.88932300    0.67089800   -0.05074000
 C                 -3.57823300   -0.21520800    0.84964500
 C                 -2.58162200   -1.04649900    1.46508700
 C                 -1.30599300   -0.67648100    0.94713300
 H                 -0.72434300    0.85661500   -0.58284500
 H                 -3.36352500    1.38501000   -0.71073400
 H                 -2.77363000   -1.85728600    2.15340600
 H                 -0.36546400   -1.15958600    1.17914300
 C                 -1.60752700   -2.50848700   -1.94921000
 C                 -2.44304000   -3.28749200   -1.09382400
 C                 -2.42735700   -1.55490200   -2.62103200
 H                 -0.53194400   -2.59217800   -2.03817900
 C                 -3.77857300   -2.81159800   -1.22696900
 H                 -2.11492700   -4.06608900   -0.41736400
 C                 -3.78175300   -1.72872900   -2.17423600
 H                 -2.08568900   -0.79102900   -3.30549800
 H                 -4.63420900   -3.16648000   -0.66991200
 Fe                -2.57683100   -1.28028500   -0.58314000
 P                 -5.40116300   -0.23296000    1.00631500
 P                 -5.25717000   -0.72013200   -2.54599600
 C                 -5.78010800   -1.85490000    1.78867900
 C                 -5.31279800   -2.22090900    3.06187800
 C                 -6.59269700   -2.75011700    1.07794600
 C                 -5.63518300   -3.46772200    3.59905700
 H                 -4.71349800   -1.52395400    3.64100500
 C                 -6.91860500   -3.99597400    1.61755300
 H                 -6.97974400   -2.45784900    0.10641600
 C                 -6.43645600   -4.35793700    2.87669700
 H                 -5.26967000   -3.74148300    4.58525900
 H                 -7.55775400   -4.67452000    1.05941600
 H                 -6.69293500   -5.32518900    3.30050800
 C                 -5.68566100    0.98612700    2.36681400
 C                 -6.66956900    0.77221800    3.34409700
 C                 -4.99544600    2.20897300    2.36050700
 C                 -6.95692900    1.75922300    4.28930500
 H                 -7.21618600   -0.16397200    3.36852600
 C                 -5.28361600    3.19356600    3.30568500
 H                 -4.22555100    2.39498600    1.61707600
 C                 -6.26876100    2.97358500    4.27212700
 H                 -7.72186900    1.57611600    5.03970100
 H                 -4.73610500    4.13245200    3.28796300
 H                 -6.49415000    3.74131600    5.00744600
 C                 -6.23602200   -1.81113000   -3.66254700
 C                 -7.57900700   -1.45987500   -3.88313300
 C                 -5.71294500   -2.95659100   -4.27995000
 C                 -8.37816600   -2.23745700   -4.72235500
 H                 -7.98848000   -0.58543600   -3.38388300
 C                 -6.51986100   -3.73597900   -5.11273600
 H                 -4.67981600   -3.24476800   -4.10781200
 C                 -7.85097400   -3.37708500   -5.33706500
 H                 -9.41517900   -1.95750600   -4.88928000
 H                 -6.10695000   -4.62375300   -5.58518900
 H                 -8.47645900   -3.98581300   -5.98482800
 C                 -4.59039400    0.56972100   -3.68153100
 C                 -4.07039500    0.26962900   -4.94983000
 C                 -4.61117700    1.90326700   -3.24861600
 C                 -3.56069900    1.28507300   -5.75971600
 H                 -4.07048000   -0.75707300   -5.30550000
 C                 -4.09874900    2.91941200   -4.05830000
 H                 -5.04715300    2.13844000   -2.28080100
 C                 -3.56949800    2.61032900   -5.31299400
 H                 -3.16122900    1.04366600   -6.74127000
 H                 -4.12175800    3.94980100   -3.71338900
 H                 -3.17453700    3.39985100   -5.94688600
 Ni                -6.45356000    0.12418300   -0.85479300
 C                 -8.18337300    0.96252500   -0.37226300
 O                 -8.00373300    0.90550100   -1.66161500
 C                 -9.05723000   -0.03387500    0.30533200
 C                 -9.47315700    0.12501300    1.63665300
 C                 -9.42269300   -1.20555700   -0.38048200
 C                -10.19444500   -0.87773600    2.28449000
 H                 -9.21248200    1.03100300    2.16962800
 C                -10.14668200   -2.21220300    0.25223600
 H                 -9.10872500   -1.32990100   -1.41105200
 C                -10.51527000   -2.04272800    1.58810200
 H                -10.49904300   -0.75179800    3.31817500
 H                -10.41271200   -3.11691900   -0.28433400
 Br               -11.48489000   -3.45441200    2.49075000
 O                 -8.19384300    2.18452500    0.28819700
 C                 -7.30006100    3.16171900   -0.22520500
 H                 -7.41146000    4.04343800    0.41035000
 H                 -6.26157800    2.80550000   -0.17043200
 H                 -7.53530100    3.41750600   -1.26438700

86
Lone pair coordination complex - NMe2
 C                 -0.06521200   -1.14650000   -0.08092300
 C                 -1.44460800   -0.79522900   -0.00981700
 C                 -2.14416100   -1.82842100    0.70494400
 C                 -1.17181700   -2.81950600    1.06833100
 C                  0.10245200   -2.39989500    0.58234100
 H                  0.70788400   -0.58901100   -0.59422300
 H                 -1.91855300    0.07055900   -0.45352100
 H                 -1.38343200   -3.75497600    1.56744200
 H                  1.02471800   -2.96268700    0.65418500
 C                 -0.37372100   -3.45695300   -2.65047000
 C                 -1.12307900   -4.43062600   -1.92557600
 C                 -1.26783100   -2.41666400   -3.04507100
 H                  0.69339500   -3.47728000   -2.83260100
 C                 -2.47542900   -3.98465300   -1.86188500
 H                 -0.72753300   -5.32289400   -1.45701100
 C                 -2.57943900   -2.73220400   -2.55867000
 H                 -0.99553600   -1.52293700   -3.58768700
 H                 -3.28206800   -4.48308400   -1.34286800
 Fe                -1.24622400   -2.59505500   -0.98060300
 P                 -3.96549000   -1.77850200    0.92789300
 P                 -4.14842000   -1.75033200   -2.64113700
 C                 -4.39008900   -3.53145700    1.34306600
 C                 -3.94420100   -4.17713800    2.50734100
 C                 -5.19890700   -4.24094400    0.44316500
 C                 -4.27987000   -5.51050200    2.74984600
 H                 -3.34120600   -3.63362800    3.22943000
 C                 -5.53604000   -5.57494800    0.68399300
 H                 -5.55307300   -3.73611100   -0.45174200
 C                 -5.07258300   -6.21310600    1.83692000
 H                 -3.92515300   -6.00070900    3.65300500
 H                 -6.15948600   -6.11069400   -0.02735400
 H                 -5.33338100   -7.25072900    2.02892600
 C                 -4.09843200   -0.98499800    2.60457300
 C                 -5.29649900   -1.12669300    3.32936200
 C                 -3.11550400   -0.11713300    3.10796000
 C                 -5.50098300   -0.43185700    4.52095800
 H                 -6.07339300   -1.79145800    2.95775100
 C                 -3.32471500    0.58739200    4.29746100
 H                 -2.18041800    0.01045300    2.57033000
 C                 -4.51573800    0.43320000    5.00897700
 H                 -6.43048100   -0.56472300    5.06938400
 H                 -2.54975200    1.25286500    4.67027000
 H                 -4.67666400    0.97965300    5.93451300
 C                 -5.24304300   -3.00259800   -3.46040300
 C                 -6.57091200   -3.09617900   -3.01859600
 C                 -4.80247700   -3.87459800   -4.46919300
 C                 -7.44487500   -4.03577700   -3.57122000
 H                 -6.90288300   -2.43266900   -2.22321500
 C                 -5.67426900   -4.81219800   -5.02464600
 H                 -3.77454300   -3.82028300   -4.81738300
 C                 -6.99683300   -4.89486800   -4.57675800
 H                 -8.46974300   -4.09970900   -3.21405400
 H                 -5.32160000   -5.48203700   -5.80484600
 H                 -7.67219500   -5.62967000   -5.00747800
 C                 -3.73421100   -0.57559000   -4.01509700
 C                 -4.39203600   -0.55764700   -5.25486500
 C                 -2.77872000    0.42244400   -3.75024900
 C                 -4.08984000    0.41991500   -6.20727000
 H                 -5.13924300   -1.31100200   -5.48479600
 C                 -2.45739500    1.38041700   -4.71122400
 H                 -2.29198100    0.45310000   -2.77952100
 C                 -3.11531600    1.38515300   -5.94505900
 H                 -4.61064300    0.41694900   -7.16182500
 H                 -1.70558000    2.13350800   -4.48957300
 H                 -2.87407700    2.13740900   -6.69147900
 Ni                -4.88363200   -0.94491900   -0.81291700
 C                 -5.32608000    1.53059000   -0.86339900
 C                 -5.15423400    2.23912600   -2.06642500
 C                 -4.41501000    1.77655300    0.18901600
 C                 -4.08607100    3.12023600   -2.23440800
 H                 -5.82250000    2.08898000   -2.90353100
 C                 -3.34647300    2.65374900    0.02343600
 H                 -4.51870500    1.27285000    1.13972800
 C                 -3.18090400    3.31349700   -1.19470800
 H                 -3.95997600    3.63096100   -3.18191600
 H                 -2.64993800    2.80861600    0.84044500
 Br                -1.67577600    4.50260500   -1.44355400
 N                 -6.35979100    0.54565900   -0.69189700
 C                 -7.06676300    0.58866900    0.60582800
 H                 -7.70603200   -0.29446200    0.67288700
 H                 -6.36422700    0.54547800    1.43403400
 H                 -7.68474300    1.49645300    0.69472100
 C                 -7.33820100    0.45796700   -1.78868700
 H                 -7.93485800    1.37984800   -1.88262000
 H                 -6.83005300    0.24794800   -2.72927000
 H                 -8.00976800   -0.37589600   -1.57620200

90
Lone pair coordination complex - NHPh
 C                  0.06629600   -1.70917200   -0.42370800
 C                 -1.24940800   -1.17473600   -0.30123900
 C                 -2.01629000   -2.03989600    0.55379600
 C                 -1.15056800   -3.11365600    0.94951000
 C                  0.12516400   -2.91176900    0.34378900
 H                  0.85966200   -1.30673600   -1.04041700
 H                 -1.63650600   -0.30308100   -0.81078600
 H                 -1.44196600   -3.96147700    1.55425700
 H                  0.97108200   -3.58451900    0.40969600
 C                 -0.71680800   -4.18300700   -2.72624700
 C                 -1.58038400   -4.95730500   -1.89467500
 C                 -1.44311900   -3.03742900   -3.16965000
 H                  0.32228800   -4.39740600   -2.94230700
 C                 -2.83453000   -4.28470000   -1.81687700
 H                 -1.31502500   -5.86443200   -1.36673400
 C                 -2.76286700   -3.08581000   -2.60586800
 H                 -1.05337600   -2.23487100   -3.78031500
 H                 -3.67895700   -4.59396400   -1.21850000
 Fe                -1.35103500   -3.05566800   -1.10738000
 P                 -3.79844500   -1.76529500    0.89694400
 P                 -4.12206000   -1.84349000   -2.70974400
 C                 -4.31071000   -3.38578500    1.63581300
 C                 -3.87712000   -3.82862900    2.89510100
 C                 -5.18709400   -4.19774000    0.90037900
 C                 -4.30263200   -5.05979000    3.39868700
 H                 -3.21303600   -3.20501600    3.48710100
 C                 -5.61268100   -5.43000500    1.40032900
 H                 -5.53381300   -3.84565900   -0.06870100
 C                 -5.16932000   -5.86356900    2.65227300
 H                 -3.96006700   -5.39055100    4.37602400
 H                 -6.29202800   -6.04603100    0.81649000
 H                 -5.50149600   -6.82018200    3.04745900
 C                 -3.72481500   -0.69141400    2.40982500
 C                 -4.87753100   -0.57972200    3.20930600
 C                 -2.62648800    0.13337900    2.69940200
 C                 -4.92349100    0.32112700    4.27262400
 H                 -5.74595800   -1.19589300    2.99604000
 C                 -2.67707700    1.04087300    3.76151800
 H                 -1.72534600    0.06767700    2.09708900
 C                 -3.82317500    1.13740500    4.55315600
 H                 -5.82480600    0.38880800    4.87637500
 H                 -1.81448300    1.66839700    3.97266700
 H                 -3.86113300    1.84391000    5.37831200
 C                 -5.23738400   -2.65947500   -3.95434500
 C                 -6.52647500   -2.12265100   -4.10120100
 C                 -4.88087900   -3.76935800   -4.73488000
 C                 -7.43137800   -2.66321400   -5.01431400
 H                 -6.81252700   -1.27076100   -3.48754600
 C                 -5.79012700   -4.32184500   -5.64167900
 H                 -3.89052800   -4.20392400   -4.63519600
 C                 -7.06465500   -3.76984000   -5.78643400
 H                 -8.42280800   -2.22911400   -5.11908000
 H                 -5.50016600   -5.18420400   -6.23703000
 H                 -7.76980200   -4.20102900   -6.49224400
 C                 -3.30665200   -0.53530300   -3.74345700
 C                 -2.99072700   -0.70492700   -5.10081700
 C                 -2.99097100    0.68172000   -3.12204800
 C                 -2.35570000    0.31467500   -5.81288000
 H                 -3.24180900   -1.63483100   -5.60386200
 C                 -2.35108600    1.70045000   -3.83141600
 H                 -3.26828900    0.83098800   -2.08195600
 C                 -2.02969700    1.51720300   -5.17801900
 H                 -2.11588400    0.17099700   -6.86358200
 H                 -2.12261200    2.63953400   -3.33589600
 H                 -1.53669000    2.31074900   -5.73385100
 Ni                -4.89749800   -1.17809200   -0.85129100
 C                 -6.06990700    1.05228300   -0.84767000
 C                 -6.24917600    1.68727100   -2.08674000
 C                 -5.16665600    1.59706500    0.08394500
 C                 -5.52775700    2.83529500   -2.40525300
 H                 -6.93859800    1.26568200   -2.81362100
 C                 -4.45058900    2.75263200   -0.22756000
 H                 -5.03551400    1.12579700    1.04892300
 C                 -4.63455000    3.36063000   -1.46939000
 H                 -5.65771000    3.30687900   -3.37269100
 H                 -3.75434400    3.16218500    0.49606500
 Br                -3.63411400    4.95735700   -1.90260600
 N                 -6.74735300   -0.17031300   -0.56285000
 C                 -7.41344300   -0.40686800    0.69390100
 C                 -7.70412800   -1.73786800    1.01932300
 C                 -7.77995500    0.61878900    1.56997700
 C                 -8.34727800   -2.04300400    2.21596800
 H                 -7.38534900   -2.52117100    0.34023100
 C                 -8.41116200    0.30386900    2.77645600
 H                 -7.56551600    1.65250300    1.32246000
 C                 -8.69687100   -1.02181500    3.10670100
 H                 -8.55026400   -3.08139100    2.46288500
 H                 -8.68255800    1.10636200    3.45717300
 H                 -9.18441700   -1.25900100    4.04806100
 H                 -7.33616900   -0.45735100   -1.34068100

84
Lone pair coordination complex - SO2Me
 C                 -1.44602700    0.30157600    0.26320200
 C                 -2.83655400    0.59939600    0.15852200
 C                 -3.57228300   -0.37625800    0.91625400
 C                 -2.61161400   -1.28008600    1.47999300
 C                 -1.30799300   -0.86421600    1.07617600
 H                 -0.64326300    0.82897200   -0.23607800
 H                 -3.28391700    1.38378300   -0.43789100
 H                 -2.84722400   -2.16088100    2.06147600
 H                 -0.38165500   -1.37926700    1.29789200
 C                 -1.39288100   -2.23804400   -2.06381100
 C                 -2.16893400   -3.18449600   -1.32989100
 C                 -2.28792500   -1.29053000   -2.64443600
 H                 -0.31257300   -2.21354300   -2.13150200
 C                 -3.54049800   -2.81310700   -1.44560400
 H                 -1.78362500   -4.00734900   -0.74127400
 C                 -3.62774100   -1.63629200   -2.26616100
 H                 -2.00844300   -0.42695300   -3.23197800
 H                 -4.37064700   -3.30783200   -0.96234100
 Fe                -2.47903500   -1.27949500   -0.58374200
 P                 -5.40898300   -0.39811800    0.98025600
 P                 -5.18386600   -0.70981100   -2.60628100
 C                 -5.77572600   -2.11527300    1.57599200
 C                 -5.48059600   -2.55806000    2.87474500
 C                 -6.38417900   -3.00982800    0.68189500
 C                 -5.77824100   -3.86583100    3.26468000
 H                 -5.02645400   -1.87507900    3.58700300
 C                 -6.67817300   -4.31974500    1.06712000
 H                 -6.62598500   -2.66409900   -0.32048700
 C                 -6.37585100   -4.74996300    2.36190600
 H                 -5.54492000   -4.19359700    4.27456900
 H                 -7.14613900   -4.99961300    0.35954300
 H                 -6.60798700   -5.76683900    2.66752600
 C                 -5.73073500    0.59164800    2.52352200
 C                 -6.94429200    0.41293800    3.21328900
 C                 -4.90311800    1.66240600    2.90151000
 C                 -7.31304600    1.26941400    4.24960800
 H                 -7.60511600   -0.40277600    2.93668600
 C                 -5.27823600    2.52708100    3.93355000
 H                 -3.95989200    1.82422100    2.38735800
 C                 -6.48374700    2.33578000    4.61240800
 H                 -8.25194100    1.10424900    4.77268900
 H                 -4.62116600    3.34757100    4.21206800
 H                 -6.77288000    3.00630600    5.41742300
 C                 -6.12920100   -1.92586200   -3.63514400
 C                 -7.51097000   -1.69874900   -3.75595500
 C                 -5.56905800   -3.05045000   -4.25933800
 C                 -8.31216700   -2.56756000   -4.49767300
 H                 -7.94908400   -0.83586600   -3.25776800
 C                 -6.37395600   -3.92602200   -4.99302400
 H                 -4.50503600   -3.24806400   -4.16599000
 C                 -7.74477000   -3.68628600   -5.11525600
 H                 -9.37880000   -2.37669100   -4.58615300
 H                 -5.92878200   -4.79642900   -5.46891900
 H                 -8.36886400   -4.37021200   -5.68477700
 C                 -4.57603500    0.51299300   -3.85973200
 C                 -4.16180900    0.16330500   -5.15377400
 C                 -4.52532100    1.85931500   -3.46995600
 C                 -3.69886000    1.14146800   -6.03545500
 H                 -4.20598100   -0.87389700   -5.47480200
 C                 -4.05456200    2.83807700   -4.34814500
 H                 -4.86858000    2.12885400   -2.47320900
 C                 -3.64020000    2.47939300   -5.63291300
 H                 -3.38497800    0.86049800   -7.03770600
 H                 -4.01995300    3.87819200   -4.03369500
 H                 -3.28008900    3.23921300   -6.32183600
 Ni                -6.21246000    0.07441000   -0.91054900
 O                 -7.91250100    1.23264600   -1.44996700
 C                 -9.35909800    0.59013800    0.69618000
 C                -10.11200100    0.95288800    1.81476100
 C                 -9.07480700   -0.74528200    0.41094500
 C                -10.55883800   -0.03663900    2.68932500
 H                -10.34842700    1.99302400    2.01606300
 C                 -9.52096800   -1.73917200    1.28229500
 H                 -8.49343100   -1.00985300   -0.46665700
 C                -10.24574200   -1.37074000    2.41676700
 H                -11.13389100    0.22954500    3.56884300
 H                 -9.27644000   -2.77685900    1.09139100
 Br               -10.81775200   -2.73789400    3.64675500
 S                 -8.76266700    1.88257000   -0.40264400
 O                 -9.90419600    2.70081700   -0.84344300
 C                 -7.68585700    2.90283500    0.61546300
 H                 -6.83853700    2.30188500    0.94416300
 H                 -7.35462500    3.72193400   -0.02940600
 H                 -8.25192800    3.29248100    1.46363000
 
