63
(5FP)RhIII(Me)(TFA)2(NCCH3)
Rh1 -0.7026621818000 2.7846914364000 2.7363483591000
C2 -0.5689297974000 -2.0027139836000 3.7599008337000
C3 -0.2478083160000 -1.0708295917000 4.7403684095000
C4 -0.1528162156000 0.2928866284000 4.4281193076000
N5 -0.3591962191000 0.7775069452000 3.1865408907000
H6 -0.6697622921000 -3.0581876202000 3.9964219732000
H7 -0.0824554533000 -1.3683252013000 5.7699653068000
H8 0.0678955331000 1.0056434536000 5.2172360849000
C9 -5.5667881340000 1.8872664876000 2.3870608121000
C10 -4.9657569669000 2.1039992594000 3.6217928651000
C11 -3.5861957297000 2.3259016673000 3.7035961783000
N12 -2.7648581185000 2.3379400459000 2.6387693806000
H13 -6.6369710923000 1.7227214883000 2.3018349136000
H14 -5.5491347674000 2.1146901926000 4.5358821716000
H15 -3.1300512674000 2.5154605778000 4.6660226458000
C16 -0.7465578836000 -1.5357969059000 2.4525671663000
C17 -0.6064899639000 -0.1386431992000 2.2336901731000
N18 -0.7928630301000 0.1065846649000 0.8840357957000
C19 -1.0376574478000 -1.1172464373000 0.2599769067000
C20 -1.0343366892000 -2.1293910071000 1.1776022023000
H21 -1.1909828460000 -1.1382877640000 -0.8093932742000
H22 -1.2136508901000 -3.1757736788000 0.9750313374000
C23 -4.7471882535000 1.8972894821000 1.2558846848000
C24 -3.3526404354000 2.1221485302000 1.4500590029000
N25 -2.7466274842000 2.0952880378000 0.2096213224000
C26 -3.7348248086000 1.8715521260000 -0.7480516296000
C27 -4.9565727568000 1.7405933310000 -0.1526725826000
H28 -3.4505983405000 1.8231547808000 -1.7893849194000
H29 -5.8966940642000 1.5589031433000 -0.6534542657000
C30 0.3461125833000 3.6199595547000 -1.1637018717000
C31 -0.9861135976000 3.4406716768000 -0.7977514048000
C32 -1.3729561034000 2.2841098942000 -0.1192004272000
C33 -0.4205829002000 1.2988502017000 0.1866597714000
C34 0.9086460241000 1.4755548149000 -0.2030505291000
C35 1.2912347713000 2.6344151798000 -0.8762446961000
H36 0.6457270222000 4.5423729886000 -1.6492282794000
H37 -1.7233327550000 4.2154627743000 -0.9723139002000
H38 1.6312404115000 0.7050224212000 0.0473333325000
H39 2.3290248948000 2.7719391481000 -1.1654453662000
C40 3.0252555126711 2.9341604752936 5.4668739669882
O41 1.8999060890323 3.5234869391653 5.3789192597992
O42 4.0939638596677 3.1690013186759 4.8891442714031
C43 2.9824865363485 1.7132563428265 6.4339706476022
F44 4.2147299524466 1.2880604688683 6.7666832751493
F45 2.3262032813432 1.9979876321942 7.5774094766926
F46 2.3401021018362 0.6774207980963 5.8414170784353
C47 2.1789289208000 3.8748837984000 2.4247526918000
N48 1.2320525367000 3.2579444242000 2.6606027520000
C49 -0.7433857063948 3.3859719079001 4.6126317222574
H50 0.2732859484129 3.4932970393468 4.9892882103216
H51 -1.3008603492075 4.3191260543917 4.6790930330648
H52 -1.2792598026285 2.6099786158107 5.1585838268709
C53 3.3090893773000 4.7232589324000 2.0847543945000
H54 2.8933124787000 5.6120838801000 1.5989920028000
H55 3.8599869982000 5.0130885974000 2.9846548751000
H56 3.9876056237000 4.2067689611000 1.3987334062000
C57 -0.7121427281000 5.5874599716000 1.5489228415000
O58 -1.2971299423000 4.6590267789000 2.2076298425000
O59 0.4579776849000 5.7366740074000 1.2059246204000
C60 -1.7561414617000 6.6472147951000 1.0891322645000
F61 -2.6182941239000 6.0828110991000 0.1940933107000
F62 -2.4937388273000 7.1100194514000 2.1149543366000
F63 -1.1845144834000 7.6968653018000 0.4800302783000

67
(6FP)RhIII(Me)(TFA)2(NCCH3)
C1 -0.1510978095000 -2.2769607237000 -4.4151562470000
C2 0.2224301064000 -2.7767902167000 -3.1224692610000
C3 0.8109428772000 -1.5769282303000 -5.1767627207000
C4 2.0729064870000 -1.3786855766000 -4.6629760542000
C5 2.3818797934000 -1.9507119991000 -3.4187171050000
N6 1.5242875789000 -2.6575412996000 -2.6880568193000
C7 -0.7813098840000 -3.3782153907000 -2.2951501693000
C8 -2.0538165109000 -3.5412248442000 -2.8216955211000
C9 -2.4019134957000 -3.1126727401000 -4.1202036331000
C10 -1.4709337102000 -2.4712466619000 -4.8994279855000
H11 0.5369028741000 -1.1913415472000 -6.1553521989000
H12 2.8329873197000 -0.8258089520000 -5.2025890300000
H13 3.3797118503000 -1.8403966997000 -3.0091488442000
H14 -2.8134915891000 -3.9969389602000 -2.1935550792000
H15 -3.4134213705000 -3.2691382693000 -4.4830279425000
H16 -1.7256056756000 -2.0978111042000 -5.8877094235000
C17 -0.6697164402000 -5.6264345985000 0.7337516121000
C18 -0.1875362351000 -4.7716151595000 1.7254496345000
C19 0.1207316946000 -3.4509929198000 1.4089730544000
C20 -0.0358421311000 -2.9618316477000 0.1010443386000
C21 -0.5471787416000 -3.8214055605000 -0.8952783544000
C22 -0.8570008843000 -5.1480579366000 -0.5593696689000
H23 -0.8779579246000 -6.6686179636000 0.9540048804000
H24 -0.0410591393000 -5.1325203144000 2.7396122758000
H25 0.5065316257000 -2.7826430263000 2.1736879156000
H27 -1.1768229707000 -5.8227946687000 -1.3453188977000
C27 1.8624054005000 0.3796277325000 0.0273928827000
C28 1.6243469565000 -1.0275144050000 -0.0684954911000
C29 3.1889591532000 0.8194332203000 0.2482169404000
C30 4.2057595893000 -0.1055223763000 0.3524096237000
C31 3.9126438562000 -1.4648989554000 0.1326718991000
N32 2.6837135651000 -1.9097393168000 -0.1200327988000
C33 0.2777737702000 -1.5142696480000 -0.1270671701000
C34 -0.7474156721000 -0.5975179519000 -0.2529262068000
C35 -0.5061364876000 0.7979797330000 -0.2681402794000
C36 0.7685635029000 1.2792251680000 -0.0948025858000
H37 3.3886203635000 1.8839262211000 0.3413943099000
H38 5.2303414246000 0.1901728158000 0.5511454919000
H39 4.7104770652000 -2.2055601269000 0.1282074716000
H40 -1.7688509906000 -0.9632836800000 -0.3040669672000
H41 -1.3428054770000 1.4825671630000 -0.3720473567000
H42 0.9623130905000 2.3475166872000 -0.0427786613000
Rh43 2.3485007997000 -3.7397390898000 -1.0584368239000
C44 6.7445540807000 -3.4483635028000 0.8673475998000
O45 6.5391907567000 -2.6768733234000 -0.1142951549000
O46 7.1220043795000 -4.6440386473000 0.9189431317000
C47 6.3752161430000 -2.8105997347000 2.2622317197000
F44 7.0716725846000 -3.3179039904000 3.3063668027000
F45 6.5104378733000 -1.4525970875000 2.3016771509000
F46 5.0309056398000 -3.0577120905000 2.5401371398000
C51 3.8992611514000 -5.2982787195000 1.2175461199000
N48 3.2609930007000 -4.7131025590000 0.4536054140000
C49 4.1057607958000 -4.0171370463000 -1.9245364960000
H54 4.4627228139000 -5.0045405540000 -1.6919720870000
H55 4.0019005849000 -3.9674361165000 -2.9985367062000
H56 4.7851860431000 -3.2498752341000 -1.6123968860000
C57 4.7808205061000 -6.0901981166000 2.0600562886000
H58 4.6792810329000 -7.1403861108000 1.7666215132000
H59 5.8090987037000 -5.7571920610000 1.8778507186000
H60 4.5324806031000 -5.9753000767000 3.1190328806000
C61 2.1833480724000 -6.6099449409000 -1.8214670628000
O62 1.7736945176000 -5.4166548794000 -2.0426072776000
O63 3.2289369127000 -7.0224161021000 -1.3274005756000
C64 1.1102005047000 -7.6702480513000 -2.2027159492000
F65 0.4462719286000 -8.0512962363000 -1.0776055050000
F66 0.1784928035000 -7.2082477916000 -3.0661010156000
F67 1.6571665507000 -8.7711480666000 -2.7419972936000

63
SN2 TS:(5FP)RhIII(Me)(TFA)2(NCCH3)
Rh1 -0.7026621818000 2.7846914364000 2.7363483591000
C2 -0.5689297974000 -2.0027139836000 3.7599008337000
C3 -0.2478083160000 -1.0708295917000 4.7403684095000
C4 -0.1528162156000 0.2928866284000 4.4281193076000
N5 -0.3591962191000 0.7775069452000 3.1865408907000
H6 -0.6697622921000 -3.0581876202000 3.9964219732000
H7 -0.0824554533000 -1.3683252013000 5.7699653068000
H8 0.0678955331000 1.0056434536000 5.2172360849000
C9 -5.5667881340000 1.8872664876000 2.3870608121000
C10 -4.9657569669000 2.1039992594000 3.6217928651000
C11 -3.5861957297000 2.3259016673000 3.7035961783000
N12 -2.7648581185000 2.3379400459000 2.6387693806000
H13 -6.6369710923000 1.7227214883000 2.3018349136000
H14 -5.5491347674000 2.1146901926000 4.5358821716000
H15 -3.1300512674000 2.5154605778000 4.6660226458000
C16 -0.7465578836000 -1.5357969059000 2.4525671663000
C17 -0.6064899639000 -0.1386431992000 2.2336901731000
N18 -0.7928630301000 0.1065846649000 0.8840357957000
C19 -1.0376574478000 -1.1172464373000 0.2599769067000
C20 -1.0343366892000 -2.1293910071000 1.1776022023000
H21 -1.1909828460000 -1.1382877640000 -0.8093932742000
H22 -1.2136508901000 -3.1757736788000 0.9750313374000
C23 -4.7471882535000 1.8972894821000 1.2558846848000
C24 -3.3526404354000 2.1221485302000 1.4500590029000
N25 -2.7466274842000 2.0952880378000 0.2096213224000
C26 -3.7348248086000 1.8715521260000 -0.7480516296000
C27 -4.9565727568000 1.7405933310000 -0.1526725826000
H28 -3.4505983405000 1.8231547808000 -1.7893849194000
H29 -5.8966940642000 1.5589031433000 -0.6534542657000
C30 0.3461125833000 3.6199595547000 -1.1637018717000
C31 -0.9861135976000 3.4406716768000 -0.7977514048000
C32 -1.3729561034000 2.2841098942000 -0.1192004272000
C33 -0.4205829002000 1.2988502017000 0.1866597714000
C34 0.9086460241000 1.4755548149000 -0.2030505291000
C35 1.2912347713000 2.6344151798000 -0.8762446961000
H36 0.6457270222000 4.5423729886000 -1.6492282794000
H37 -1.7233327550000 4.2154627743000 -0.9723139002000
H38 1.6312404115000 0.7050224212000 0.0473333325000
H39 2.3290248948000 2.7719391481000 -1.1654453662000
C40 -0.3478596480000 2.9886180004000 7.5344155183000
O41 -0.8292040544000 3.9557789196000 6.8603513408000
O42 0.1037280574000 1.9009401400000 7.1548263869000
C43 -0.3958360212000 3.2523521058000 9.0692944170000
F44 0.3796867707000 2.3929002586000 9.7547296488000
F45 0.0064303606000 4.5018456307000 9.3794317964000
F46 -1.6646146458000 3.1073054895000 9.5230444776000
C47 2.1789289208000 3.8748837984000 2.4247526918000
N48 1.2320525367000 3.2579444242000 2.6606027520000
C49 -0.7491141954000 3.4705527148000 4.8765643932000
H50 0.3229562508000 3.4986538843000 4.9732338128000
H51 -1.2929242945000 4.3789977995000 4.6637915793000
H52 -1.2654775403000 2.5749426485000 5.1671129203000
C53 3.3090893773000 4.7232589324000 2.0847543945000
H54 2.8933124787000 5.6120838801000 1.5989920028000
H55 3.8599869982000 5.0130885974000 2.9846548751000
H56 3.9876056237000 4.2067689611000 1.3987334062000
C57 -0.7121427281000 5.5874599716000 1.5489228415000
O58 -1.2971299423000 4.6590267789000 2.2076298425000
O59 0.4579776849000 5.7366740074000 1.2059246204000
C60 -1.7561414617000 6.6472147951000 1.0891322645000
F61 -2.6182941239000 6.0828110991000 0.1940933107000
F62 -2.4937388273000 7.1100194514000 2.1149543366000
F63 -1.1845144834000 7.6968653018000 0.4800302783000

67
SN2 TS: (6FP)RhIII(Me)(TFA)2(NCCH3)
C1 -0.1522366746000 -2.2777527179000 -4.4143277371000
C2 0.2224102189000 -2.7769175344000 -3.1222213829000
C3 0.8129453507000 -1.5761094586000 -5.1770360737000
C4 2.0711669846000 -1.3785662228000 -4.6644703393000
C5 2.3818866827000 -1.9517598982000 -3.4164792968000
N6 1.5247900953000 -2.6566841759000 -2.6890779458000
C7 -0.7813098840000 -3.3782153907000 -2.2951501693000
C8 -2.0538165109000 -3.5412248442000 -2.8216955211000
C9 -2.4019134957000 -3.1126727401000 -4.1202036331000
C10 -1.4709337102000 -2.4712466619000 -4.8994279855000
H11 0.5367866054000 -1.1913697226000 -6.1553756315000
H12 2.8333491071000 -0.8256630178000 -5.2027618959000
H13 3.3800528448000 -1.8400245063000 -3.0092790280000
H14 -2.8134915891000 -3.9969389602000 -2.1935550792000
H15 -3.4134213705000 -3.2691382693000 -4.4830279425000
H16 -1.7256056756000 -2.0978111042000 -5.8877094235000
C17 -0.6697164402000 -5.6264345985000 0.7337516121000
C18 -0.1875362351000 -4.7716151595000 1.7254496345000
C19 0.1207316946000 -3.4509929198000 1.4089730544000
C20 -0.0355764844000 -2.9614310145000 0.1015517026000
C21 -0.5471787416000 -3.8214055605000 -0.8952783544000
C22 -0.8570008843000 -5.1480579366000 -0.5593696689000
H23 -0.8779579246000 -6.6686179636000 0.9540048804000
H24 -0.0410591393000 -5.1325203144000 2.7396122758000
H25 0.5065316257000 -2.7826430263000 2.1736879156000
H27 -1.1768229707000 -5.8227946687000 -1.3453188977000
C27 1.8604782711000 0.3791004651000 0.0264491273000
C28 1.6240939436000 -1.0273597217000 -0.0685036808000
C29 3.1912926087000 0.8189049009000 0.2477966126000
C30 4.2052489010000 -0.1032931052000 0.3524830980000
C31 3.9113934261000 -1.4668701827000 0.1323728933000
N32 2.6847707107000 -1.9088757833000 -0.1197995063000
C33 0.2784702527000 -1.5150040630000 -0.1272666469000
C34 -0.7478260678000 -0.5963998988000 -0.2529212390000
C35 -0.5067334664000 0.7972035008000 -0.2681682762000
C36 0.7695234926000 1.2791819395000 -0.0947049784000
H37 3.3884842257000 1.8838876929000 0.3412910167000
H38 5.2303857327000 0.1901150858000 0.5511627258000
H39 4.7105889927000 -2.2054304210000 0.1282719405000
H40 -1.7688509906000 -0.9632836800000 -0.3040669672000
H41 -1.3428285389000 1.4825763634000 -0.3720517368000
H42 0.9622808573000 2.3475865166000 -0.0427582705000
Rh43 2.3478255050000 -3.7402516216000 -1.0580961903000
C44 6.9518715686000 -4.2607098235000 -1.2628423120000
O45 6.3867758917000 -4.3698317425000 -2.3993675349000
O46 6.5309838788000 -3.7679403408000 -0.2049717077000
C47 8.3595609237000 -4.9116526386000 -1.1735072353000
F44 8.2878377108000 -5.9819343931000 -0.3389411217000
F45 8.8361883631000 -5.3430203228000 -2.3501736956000
F46 9.2581940778000 -4.0532882989000 -0.6512542748000
C51 4.0745077116000 -5.3210133079000 1.0035890079000
N48 3.2608383327000 -4.7130030691000 0.4536108644000
C49 4.4611756806000 -4.0727402358000 -2.0950355334000
H54 4.4242677563000 -5.0505840300000 -1.6501800956000
H55 4.2020913670000 -3.9977292615000 -3.1428873100000
H56 4.7263137199000 -3.1926056994000 -1.5477881478000
C57 5.1530203271000 -6.1229007465000 1.5578067759000
H58 5.0510615930000 -7.1431302697000 1.1731494752000
H59 6.1016444699000 -5.6951592003000 1.2136169965000
H60 5.1225903278000 -6.1340638060000 2.6512212770000
C61 2.1833279043000 -6.6099332838000 -1.8214927322000
O62 1.7736945176000 -5.4166548794000 -2.0426072776000
O63 3.2289532009000 -7.0225112238000 -1.3273712748000
C64 1.1102005047000 -7.6702480513000 -2.2027159492000
F65 0.4462719286000 -8.0512962363000 -1.0776055050000
F66 0.1784928035000 -7.2082477916000 -3.0661010156000
F67 1.6571665507000 -8.7711480666000 -2.7419972936000

63
RE TS : (5FP)RhIII(Me)(TFA)2(NCCH3)
C2 2.0232620866000 0.5425185306000 1.1963904440000
C3 3.1841932660000 -0.2175173489000 1.1015033786000
C4 3.1242103623000 -1.5542679943000 0.6816055492000
N5 1.9708309936000 -2.1704585264000 0.3687746853000
H6 2.0592200430000 1.5833853409000 1.5049322400000
H7 4.1522410960000 0.1892860570000 1.3637247811000
H8 4.0214918850000 -2.1589781574000 0.6272624530000
C9 0.7380922610000 -1.2864261847000 -4.6848177416000
C10 2.0437916939000 -1.3724925152000 -4.2108366651000
C11 2.3231656747000 -2.1123455033000 -3.0561014475000
N12 1.3927160220000 -2.7730333930000 -2.3464952031000
H13 0.5029498682000 -0.7265040547000 -5.5852194827000
H14 2.8597193068000 -0.8760181630000 -4.7246029039000
H15 3.3371859993000 -2.1680905253000 -2.6777703659000
C16 0.8036380762000 -0.0815885447000 0.9044267107000
C17 0.8507462526000 -1.4457376560000 0.5190732832000
N18 -0.4454409339000 -1.8840293078000 0.2991040331000
C19 -1.3006715657000 -0.8112564836000 0.5605961392000
C20 -0.5821607504000 0.2973260852000 0.9096017972000
H21 -2.3675190376000 -0.9571906481000 0.4712004056000
H22 -0.9875712102000 1.2706849504000 1.1471511624000
C23 -0.2627361073000 -1.9347952748000 -3.9565168411000
C24 0.1307460888000 -2.6480225601000 -2.7864231892000
N25 -1.0036391279000 -3.1782805121000 -2.2098842817000
C26 -2.0929222310000 -2.8223129977000 -3.0025609796000
C27 -1.6845317200000 -2.0726736432000 -4.0697622056000
H28 -3.0813450733000 -3.1430729197000 -2.7065957924000
H29 -2.3182236030000 -1.6618815674000 -4.8426545406000
C30 -1.6861929467000 -5.9237309798000 0.1942616449000
C31 -1.5296790662000 -5.2243215941000 -1.0008173047000
C32 -1.1186848532000 -3.8909673991000 -0.9800853450000
C33 -0.8644253302000 -3.2525266977000 0.2466688627000
C34 -1.0322813756000 -3.9587483532000 1.4399617677000
C35 -1.4382216544000 -5.2918501303000 1.4139879843000
H36 -1.9861197412000 -6.9667453318000 0.1694124972000
H37 -1.6806233815000 -5.7098239115000 -1.9586842786000
H38 -0.8163597828000 -3.4553348163000 2.3769730765000
H39 -1.5532839007000 -5.8374281543000 2.3456313360000
Rh43 1.8214089611000 -3.9492524966000 -0.6608639091000
C44 5.0071484014000 -3.1933463773000 2.9561164051000
O45 4.9917707843000 -3.8075584390000 1.8610187011000
O46 4.5077232708000 -3.4814186398000 4.0596412541000
C47 5.7938224648000 -1.8407733834000 2.9541537166000
F44 6.9823006342000 -1.9563033254000 3.5824975458000
F45 6.0589564127000 -1.3810054402000 1.6956830528000
F46 5.1047061843000 -0.8511358009000 3.5726015607000
C51 2.6024015220000 -5.4806356491000 1.9589338169000
N48 2.1697609183000 -5.0075391657000 0.9967179800000
C49 4.3888684139000 -4.4351863231000 -1.0282701917000
H54 4.4818875153000 -4.3936625800000 0.0530364245000
H55 5.1205476546000 -5.0318827068000 -1.5539530453000
H56 4.1077180781000 -3.5343800561000 -1.5567243296000
C57 3.1574513502000 -6.0443153801000 3.1747950876000
H58 2.3713022314000 -6.5164087500000 3.7729181721000
H59 3.9177856284000 -6.7868878600000 2.9134734215000
H60 3.6424667135000 -5.2131400651000 3.7230994071000
C61 2.3730141260000 -6.4792191102000 -1.7570718451000
O62 1.4459734399000 -5.6319402834000 -1.7711204450000
O63 3.5501034314000 -6.3492998864000 -1.3574372277000
C64 1.9484624504000 -7.8760158261000 -2.2683575979000
F65 1.0971702848000 -8.4301623456000 -1.3786595025000
F66 1.3062714561000 -7.7721139998000 -3.4476889663000
F67 2.9861361221000 -8.7048005241000 -2.4279236983000

67
RE TS : (6FP)RhIII(Me)(TFA)2(NCCH3)
C1 0.1016844067000 -2.3798749474000 -4.3842345560000
C2 0.2043108439000 -2.9057433241000 -3.0540744459000
C3 1.2277730362000 -1.7299905801000 -4.9450593913000
C4 2.3819036811000 -1.6138867189000 -4.2109313539000
C5 2.4233323919000 -2.2054772471000 -2.9346256744000
N6 1.4072120964000 -2.8524334326000 -2.3818798972000
C7 -0.9612376104000 -3.4739260850000 -2.4457928442000
C8 -2.1174260422000 -3.5710201380000 -3.2057132467000
C9 -2.1984055484000 -3.1075053101000 -4.5357599827000
C10 -1.1095854690000 -2.5017799314000 -5.1122322550000
H11 1.1575691452000 -1.3222410905000 -5.9501816579000
H12 3.2603232689000 -1.1055562119000 -4.5936389068000
H13 3.3354137420000 -2.1481625323000 -2.3508120667000
H14 -3.0008029514000 -3.9983362703000 -2.7404455973000
H15 -3.1302502095000 -3.2098909698000 -5.0839062586000
H16 -1.1553000782000 -2.1050390383000 -6.1229222220000
C17 -1.5838354413000 -5.7267396980000 0.5240227022000
C18 -1.2934007517000 -4.8865900357000 1.6003146842000
C19 -0.8722535592000 -3.5810804971000 1.3635142971000
C20 -0.7184926923000 -3.0944103373000 0.0550814961000
C21 -1.0210380745000 -3.9425886405000 -1.0345503344000
C22 -1.4560857009000 -5.2527378471000 -0.7784334572000
H23 -1.9035354095000 -6.7503713992000 0.6970232461000
H24 -1.3937834711000 -5.2453889357000 2.6208109711000
H25 -0.6416269782000 -2.9215104277000 2.1949826291000
H27 -1.6482133022000 -5.9115773352000 -1.6193061143000
C27 1.2413611314000 0.1946456262000 0.3079818285000
C28 0.9838555487000 -1.2059912073000 0.2022960592000
C29 2.5273404543000 0.6053314311000 0.7491812330000
C30 3.4762922368000 -0.3385873170000 1.0522180839000
C31 3.1826948841000 -1.7033953533000 0.8222727685000
N32 2.0041597334000 -2.1203476970000 0.3750663559000
C33 -0.3375845150000 -1.6561496278000 -0.1038523416000
C34 -1.3027589987000 -0.7177573074000 -0.4224568403000
C35 -1.0258276445000 0.6682424911000 -0.4071404196000
C36 0.2149153478000 1.1183632276000 -0.0185525778000
H37 2.7359606195000 1.6672643514000 0.8545342106000
H38 4.4535207705000 -0.0816997000000 1.4398974726000
H39 3.9406729714000 -2.4649761156000 1.0111125826000
H40 -2.3059550720000 -1.0616884004000 -0.6576391488000
H41 -1.8104458813000 1.3735381818000 -0.6652633316000
H42 0.4270222193000 2.1822953185000 0.0502525676000
Rh43 1.7998938302000 -3.9594593952000 -0.6159951249000
C44 5.2418816754000 -3.6386795854000 3.1028245472000
O45 4.9896878595000 -3.9467604767000 1.9096882162000
O46 5.1180269223000 -4.2919781116000 4.1527450988000
C47 5.7061354458000 -2.1608164049000 3.3111509625000
F44 6.6554337469000 -2.0219573908000 4.2504568962000
F45 6.1840937038000 -1.5859897657000 2.1699804826000
F46 4.6423732158000 -1.3948508465000 3.6924119225000
C51 2.5675350296000 -5.5931128696000 1.9459860221000
N48 2.1893388732000 -5.0171886886000 1.0177602581000
C49 4.4390064067000 -4.4492418027000 -0.9775151736000
H54 4.6328272894000 -4.7137648962000 0.0547413535000
H55 5.1162629528000 -4.8195914494000 -1.7347323268000
H56 4.0863514098000 -3.4428179260000 -1.1419605919000
C57 3.0618892909000 -6.3096635122000 3.1081827384000
H58 2.2507471181000 -6.4713915171000 3.8256261542000
H59 3.4625188202000 -7.2789080787000 2.7932534473000
H60 3.8688029538000 -5.7081342275000 3.5706119014000
C61 2.4367925399000 -6.4479464830000 -1.8135831786000
O62 1.4670532272000 -5.6602406015000 -1.7096133219000
O63 3.6351544329000 -6.2811391381000 -1.4927823725000
C64 2.0620948209000 -7.8397357499000 -2.3766551780000
F65 1.4542652586000 -8.5557291959000 -1.4081137537000
F66 1.2051405118000 -7.7219754254000 -3.4077617680000
F67 3.1310883002000 -8.5261617368000 -2.7992878909000

71
(5FP)RhIV(Me)(TFA)2(NCCH3)(OTf)
Rh1 -0.5837240493000 2.5874348962000 2.9866791090000
C2 0.5378561791000 -2.1291790682000 4.0175703841000
C3 0.7659943537000 -1.1448052841000 4.9442964824000
C4 0.4765690071000 0.1925809370000 4.6531866921000
N5 0.0333007313000 0.6246236683000 3.4499333058000
H6 0.7116735942000 -3.1773805787000 4.2393441479000
H7 1.1562179383000 -1.3783639261000 5.9259284023000
H8 0.6072103422000 0.9489623545000 5.4199834676000
C9 -5.3993976621000 1.6485004449000 3.2580254824000
C10 -4.7334052798000 2.2048778342000 4.3359704831000
C11 -3.3676490571000 2.4504072225000 4.2729376447000
N12 -2.6218300322000 2.1658496707000 3.1980914675000
H13 -6.4670861392000 1.4509205100000 3.3000872705000
H14 -5.2600847539000 2.4588620506000 5.2489810608000
H15 -2.8609298151000 2.8798053868000 5.1266355322000
C16 0.1152944201000 -1.7093190559000 2.7421733396000
C17 -0.0625878931000 -0.3138822288000 2.5355112166000
N18 -0.3571056636000 -0.1016441948000 1.1878660612000
C19 -0.3507942507000 -1.2946254932000 0.5761495896000
C20 -0.0885273667000 -2.3272229280000 1.5165454967000
H21 -0.5019464853000 -1.3771406168000 -0.4945131065000
H22 -0.0393385221000 -3.3811052425000 1.2769702061000
C23 -4.6588103326000 1.3880573759000 2.1102072027000
C24 -3.2801672893000 1.6807809599000 2.1437038025000
N25 -2.7494767672000 1.4250759257000 0.9046285011000
C26 -3.7902735984000 0.9956034965000 0.0803243946000
C27 -4.9503800246000 0.9386320929000 0.7829086043000
H28 -3.5827588457000 0.7692523957000 -0.9574811333000
H29 -5.9100610147000 0.6175116740000 0.4020559296000
C30 -0.2878932002000 3.5581255036000 -0.8574165276000
C31 -1.4745450908000 3.1196405526000 -0.2934880935000
C32 -1.5107518710000 1.9216794182000 0.4147289518000
C33 -0.3374303121000 1.1757760778000 0.5389473546000
C34 0.8521979078000 1.6058784356000 -0.0373329192000
C35 0.8733500367000 2.8017359221000 -0.7327556484000
H36 -0.2686079244000 4.4936118127000 -1.4081424584000
H37 -2.3914274734000 3.6925815002000 -0.3969944710000
H38 1.7346972336000 0.9886512421000 0.0904046498000
H39 1.7987009350000 3.1449800021000 -1.1853898912000
C40 3.2136558971000 -0.2107988286000 3.0073578482000
O41 3.3077842354000 0.6425799312000 3.8963062639000
O42 2.7532761175000 -0.1306069353000 1.8587378994000
C43 3.8031587398000 -1.6125571555000 3.3646072738000
F44 5.0774867428000 -1.6887573243000 2.9386459782000
F45 3.8156506959000 -1.8664667026000 4.6758357200000
F46 3.1402168909000 -2.6224757898000 2.7834718505000
C47 2.5148587216000 3.2169463681000 2.7568925405000
N48 1.3812358128000 3.0472106552000 2.7699141331000
C49 -0.4238500979000 3.2070045915000 4.9337488098000
H50 0.6397419868000 3.2590956311000 5.1727174570000
H51 -0.8897760083000 4.1940682236000 4.9667805571000
H52 -0.9562223940000 2.4716896081000 5.5441642045000
C53 3.9258915056000 3.4825114156000 2.7224248671000
H54 4.1057862163000 4.5020433569000 2.3715553955000
H55 4.3403907487000 3.3718822190000 3.7279979336000
H56 4.4217177836000 2.7698005899000 2.0586586350000
C57 -0.7994582689000 5.4929844733000 2.2432419614000
O58 -1.4002427559000 4.4029655347000 2.4836905666000
O59 0.3592584886000 5.8188349489000 2.3881116627000
C60 -1.7885756609000 6.4985276489000 1.5987503711000
F61 -1.8807377747000 6.2275137654000 0.2854604113000
F62 -3.0159239811000 6.4196585049000 2.1055495930000
F63 -1.3763400493000 7.7567734078000 1.7175774368000
O1 -4.1252024732000 -0.4385667898000 6.4981825222000
S2 -2.7053987796000 -0.1889028548000 6.2541143229000
O3 -2.2620472645000 -0.4172197067000 4.8787152579000
O4 -2.1716392789000 1.0337959960000 6.8663387022000
C5 -1.8619082707000 -1.5418869017000 7.2231714234000
F6 -1.8506556033000 -2.6717079659000 6.5249006428000
F7 -2.4851980027000 -1.7590628126000 8.3738992136000
F8 -0.6043734428000 -1.2093684452000 7.4976357979000

75
(6FP)RhIV(Me)(TFA)2(NCCH3)(OTf)
C1 -0.0345888087000 -2.5368080109000 -4.5007151488000
C2 0.1788588203000 -2.8972917757000 -3.1425459960000
C3 0.9340737524000 -1.7530564901000 -5.1596473687000
C4 2.0498520160000 -1.3452345347000 -4.4855295284000
C5 2.2381865630000 -1.7959174830000 -3.1746987463000
N6 1.3701856498000 -2.5669619688000 -2.5396290998000
C7 -0.8453225293000 -3.5950263042000 -2.4424452653000
C8 -1.9775708520000 -3.9634458331000 -3.1370943386000
C9 -2.1586637022000 -3.6689047491000 -4.4985886129000
C10 -1.2082094519000 -2.9517570113000 -5.1676651651000
H11 0.7677622140000 -1.4733289156000 -6.1973049119000
H12 2.8046603412000 -0.7173273639000 -4.9453726539000
H13 3.1488572811000 -1.5336652206000 -2.6435442075000
H14 -2.7648521935000 -4.4928769817000 -2.6066005077000
H15 -3.0647172520000 -3.9942095417000 -5.0009056073000
H16 -1.3332996501000 -2.6799708032000 -6.2129013961000
C17 -1.0008536163000 -5.7082847112000 0.6664466758000
C18 -0.7054318918000 -4.7948285250000 1.6760166481000
C19 -0.4624175148000 -3.4770533201000 1.3473145492000
C20 -0.4930685092000 -3.0346164493000 0.0121641067000
C21 -0.7590102193000 -3.9646613841000 -1.0090928087000
C22 -1.0272252236000 -5.2942171492000 -0.6496909824000
H23 -1.2076052410000 -6.7469953370000 0.9088460639000
H24 -0.6780389807000 -5.1107082239000 2.7152602392000
H25 -0.2589789620000 -2.7480108008000 2.1282749005000
H27 -1.2496160391000 -6.0113388703000 -1.4350294005000
C27 0.7778866241000 0.5493524192000 0.0661193599000
C28 0.7818347717000 -0.8635552768000 -0.0071769212000
C29 1.9880692010000 1.2049263769000 0.3817421811000
C30 3.1179852279000 0.4691054710000 0.5949771078000
C31 3.0694702797000 -0.9207319228000 0.4060331073000
N32 1.9630844112000 -1.5646720243000 0.0909956875000
C33 -0.4315156052000 -1.5627846026000 -0.2026167415000
C34 -1.5814462765000 -0.8465131164000 -0.4391128257000
C35 -1.5776578089000 0.5608090196000 -0.4534421139000
C36 -0.4261672638000 1.2473286352000 -0.1747547344000
H37 2.0023714437000 2.2901047061000 0.4549630639000
H38 4.0627932695000 0.9320159136000 0.8562030416000
H39 3.9784463538000 -1.5081849315000 0.4707838583000
H40 -2.5160700980000 -1.3840489124000 -0.5822899901000
H41 -2.5030112163000 1.0946152741000 -0.6482850696000
H42 -0.4151084863000 2.3337695858000 -0.1326152382000
Rh43 1.9318087431000 -3.4796832780000 -0.7497384649000
C44 5.7452192706000 -2.7477039002000 2.3025995698000
O45 5.9385026318000 -2.6334349548000 1.0394042525000
O46 5.4355218411000 -3.8129237388000 2.7892083101000
C47 5.8859812544000 -1.4815819673000 3.1807210236000
F44 5.7132970444000 -1.8078659786000 4.4531484148000
F45 7.0739120813000 -0.9165772108000 3.0526306954000
F46 4.9437726416000 -0.5979141107000 2.8523309398000
C51 2.8034023970000 -5.1126968038000 1.8314062692000
N48 2.5093297610000 -4.4278056664000 0.9591315160000
C49 3.8980862357000 -3.6009137829000 -1.3417392612000
H54 4.3527827843000 -4.4006845551000 -0.7540435500000
H55 3.8656562738000 -3.8676610988000 -2.3999610413000
H56 4.3980229433000 -2.6480826608000 -1.1813431857000
C57 3.1415727560000 -5.9997705536000 2.9105977324000
H58 2.3118212387000 -6.0588453441000 3.6202538089000
H59 3.3419432080000 -6.9975342727000 2.5090846335000
H60 4.0337850889000 -5.6351873685000 3.4239433060000
C61 1.8503419837000 -6.4028960601000 -1.6630324750000
O62 1.7223954813000 -5.1755126302000 -1.9101871839000
O63 2.4043562137000 -6.9980952175000 -0.7579370871000
C64 1.1243863860000 -7.2531793674000 -2.7410114224000
F65 0.2506752030000 -8.0812937764000 -2.1499345080000
F66 0.4450145813000 -6.5172854475000 -3.6191261179000
F67 1.9919749890000 -8.0095317403000 -3.4220591931000
O1 6.4853386241000 -0.4864281829000 0.4200258331000
S2 6.4694727711000 -0.3125950692000 -1.0573849458000
O3 5.2094609312000 -0.6499253115000 -1.7082959207000
O4 7.0821220540000 0.9529612961000 -1.4531532667000
C72 7.6559830945000 -1.5941377439000 -1.6896195128000
F6 7.1850166738000 -2.8128243738000 -1.4974754928000
F7 8.8234110892000 -1.4759059576000 -1.0752881851000
F8 7.8358812944000 -1.4081525278000 -2.9908218824000

60
(5FP)RhII(TFA)(NCCH3)(OTf)
Rh1 -0.4740415429000 2.0806349181000 2.6204197424000
C2 -0.2494089832000 -2.7455116729000 2.8510682887000
C3 0.2812421411000 -2.0086399468000 3.9008413004000
C4 0.3670060892000 -0.6204851347000 3.8226835499000
N5 -0.0334229920000 0.0568657893000 2.7404735825000
H6 -0.3447512525000 -3.8254740288000 2.9246039632000
H7 0.6191750871000 -2.4976871411000 4.8081682659000
H8 0.7569636998000 -0.0248092043000 4.6441919946000
C9 -5.2817361122000 1.4644901369000 3.1076385069000
C10 -4.4143955494000 1.2682041036000 4.1708045398000
C11 -3.0393962248000 1.3343393418000 3.9761609383000
N12 -2.4884816102000 1.5585729354000 2.7759367358000
H13 -6.3581615332000 1.4526376534000 3.2564787266000
H14 -4.7901366597000 1.0888169595000 5.1721370276000
H15 -2.3450660318000 1.2416770024000 4.8049551440000
C16 -0.6541002974000 -2.0601187978000 1.7070347413000
C17 -0.4987719572000 -0.6614612843000 1.7164629419000
N18 -0.9563588010000 -0.1500257867000 0.5311171551000
C19 -1.3846557535000 -1.2226466350000 -0.2455743664000
C20 -1.2308808419000 -2.3897406291000 0.4374128655000
H21 -1.7615339150000 -1.0358466939000 -1.2431052806000
H22 -1.4998099252000 -3.3733832737000 0.0774342112000
C23 -4.7316455733000 1.6874419007000 1.8496076983000
C24 -3.3245977444000 1.6964983412000 1.7455873177000
N25 -2.9871409747000 1.9244570815000 0.4355922777000
C26 -4.1681823571000 2.1013555614000 -0.2796416382000
C27 -5.2414942062000 1.9527915508000 0.5394435011000
H28 -4.1184899628000 2.3025783299000 -1.3418563001000
H29 -6.2801304872000 2.0206932645000 0.2463030930000
C30 -0.1170780718000 3.6149018917000 -1.1549629083000
C31 -1.3940320731000 3.3524256761000 -0.6900646678000
C32 -1.6856209218000 2.1369784638000 -0.0790969027000
C33 -0.6834215723000 1.1648265408000 0.0373081554000
C34 0.6029149875000 1.4433896150000 -0.4294985102000
C35 0.8894870584000 2.6653645738000 -1.0113557534000
H36 0.0996688339000 4.5734864886000 -1.6175252011000
H37 -2.1780655403000 4.1011678375000 -0.7642149109000
H38 1.3678191572000 0.6772370032000 -0.3293687925000
H39 1.8947990509000 2.8753167359000 -1.3636459087000
C47 2.5692983457000 3.0180366697000 2.7374365719000
N48 1.4941995074000 2.6587992490000 2.5620150619000
C53 3.9156068111000 3.4616960026000 2.9826090166000
H54 4.0157186791000 4.5195810915000 2.7275764393000
H55 4.1501929555000 3.3266496845000 4.0423306591000
H56 4.6214551992000 2.8797712032000 2.3840220462000
C57 -0.9324614095000 5.0975170981000 2.2590373779000
O58 -1.3562821752000 3.9168305271000 2.2954344372000
O59 0.1574500784000 5.5845618602000 2.4908157192000
C60 -2.0606270825000 6.0554512609000 1.7995225237000
F61 -1.6932699955000 6.6904102209000 0.6750206909000
F62 -3.2128766328000 5.4345674784000 1.5380430946000
F63 -2.2961850083000 6.9875134396000 2.7297218248000
O1 1.7397907671000 2.1484685053000 5.6870919335000
S2 0.4968086979000 2.8648288155000 5.9689112264000
O3 -0.4966227158000 2.8416303926000 4.8809924447000
O4 -0.0746475261000 2.6390504114000 7.2952210122000
C5 1.0098658037000 4.6495883845000 6.0112479920000
F6 1.7577560947000 4.9423256530000 4.9615298175000
F7 1.7205393364000 4.8911293682000 7.1110696514000
F8 -0.0555883489000 5.4340529563000 6.0150809299000

64
(6FP)RhII(TFA)(NCCH3)(OTf)
C1 0.5478327283000 -2.2369635325000 -4.3866944832000
C2 0.5563282746000 -2.6432116784000 -3.0247112376000
C3 1.5721560474000 -1.3866233239000 -4.8496682897000
C4 2.5591051518000 -0.9874517946000 -3.9944649477000
C5 2.5614265252000 -1.5065840876000 -2.6955058172000
N6 1.6210455771000 -2.3107715246000 -2.2300596012000
C7 -0.5324719696000 -3.4061153548000 -2.5183266134000
C8 -1.5111536480000 -3.8116081916000 -3.4005663595000
C9 -1.4827515024000 -3.4722745103000 -4.7639816476000
C10 -0.4809950022000 -2.6784188704000 -5.2467868016000
H11 1.5583151466000 -1.0597489417000 -5.8867255119000
H12 3.3641737947000 -0.3305005357000 -4.3043282030000
H13 3.4015568648000 -1.3132907463000 -2.0348674419000
H14 -2.3441001882000 -4.3989182381000 -3.0226502448000
H15 -2.2739193062000 -3.8250586721000 -5.4186630142000
H16 -0.4526796124000 -2.3712705367000 -6.2892208818000
C17 -1.0079755399000 -5.5780153353000 0.5085986827000
C18 -0.8642571513000 -4.6786502644000 1.5599943857000
C19 -0.6273651722000 -3.3458470137000 1.2878782117000
C20 -0.5129061505000 -2.8718133191000 -0.0333495916000
C21 -0.6468924753000 -3.7941658862000 -1.0962872582000
C22 -0.8990936860000 -5.1359785823000 -0.7963624000000
H23 -1.1912164462000 -6.6301601002000 0.7081201615000
H24 -0.9428418415000 -5.0176046195000 2.5889424825000
H25 -0.5382516510000 -2.6298644632000 2.1018768997000
H27 -0.9707445205000 -5.8471278139000 -1.6145176871000
C27 0.5140058141000 0.8067660347000 0.2020171163000
C28 0.6126908512000 -0.6040641559000 0.1447190704000
C29 1.6434803120000 1.5362395100000 0.6327134565000
C30 2.7988314913000 0.8781643810000 0.9583435402000
C31 2.8519785569000 -0.5131752260000 0.7928833572000
N32 1.8127324215000 -1.2201078350000 0.3905316389000
C33 -0.5152912078000 -1.3878488188000 -0.2095622713000
C34 -1.6667229908000 -0.7421207795000 -0.5918055327000
C35 -1.7544230338000 0.6642201562000 -0.6007090953000
C36 -0.6960123178000 1.4257786133000 -0.1849897722000
H37 1.5796187944000 2.6199256686000 0.6978957317000
H38 3.6824158404000 1.4048159119000 1.3015427538000
H39 3.7756309564000 -1.0615914347000 0.9632395248000
H40 -2.5368154740000 -1.3351793181000 -0.8643330951000
H41 -2.6819371159000 1.1356224753000 -0.9117261188000
H42 -0.7617815493000 2.5102532576000 -0.1504696727000
Rh43 1.9951794377000 -3.1510130466000 -0.3387677836000
C51 2.8650785309000 -4.1946251375000 2.5627105664000
N48 2.5421512690000 -3.8460114985000 1.5181280785000
C57 3.2663718857000 -4.6505064499000 3.8684604854000
H58 2.5432342593000 -4.3213959058000 4.6195510835000
H59 3.3230875498000 -5.7422707934000 3.8799588243000
H60 4.2502390629000 -4.2458130859000 4.1210481401000
C61 2.2683615103000 -6.1075346980000 -0.8550600206000
O62 2.0615400159000 -4.9663839136000 -1.3473592903000
O63 2.3800221158000 -6.4897851616000 0.2948287068000
C64 2.2643773708000 -7.1854727646000 -1.9628247146000
F65 1.0130157398000 -7.6880040180000 -2.0542289057000
F66 2.5971706465000 -6.7265832183000 -3.1643718602000
F67 3.0730850485000 -8.2088478988000 -1.6810073480000
O1 6.6739116575000 -3.8887109898000 -1.7407172016000
S2 5.2362557377000 -4.1728603445000 -1.7124466747000
O3 4.8870695922000 -5.5455700564000 -1.3679055078000
O4 4.4502858199000 -3.1199778121000 -1.0397822742000
C72 4.7746343016000 -4.0196116403000 -3.5101871730000
F6 5.3882450290000 -4.9756679126000 -4.2007394328000
F7 5.1852627536000 -2.8398614342000 -3.9746094425000
F8 3.4749582184000 -4.1194735500000 -3.7087398213000