62
1H
 C                 -0.27409200   -0.49613800   -0.37274900
 C                  0.67013000   -0.33205100    0.51383800
 C                  1.14471200    2.21694000   -1.48217000
 C                  2.21626600    1.73491000   -1.76047200
 C                 -1.22874500    0.48307400   -0.99582200
 H                 -1.08945800    0.48623000   -2.08481500
 H                 -2.24153400    0.09096900   -0.82630500
 C                 -1.17025000    1.92614100   -0.46880000
 C                 -0.16247400    2.80578000   -1.25189100
 H                 -0.61561000    3.00727800   -2.23494200
 H                 -0.07317800    3.77265600   -0.74249300
 C                  3.01605200   -0.09228900    1.54747400
 C                  3.57690400   -1.06494600    2.59802800
 H                  4.66270800   -0.93627900    2.68290000
 H                  3.12945700   -0.87951800    3.58393100
 H                  3.37806700   -2.10591200    2.31898500
 C                  1.51148600   -0.28129700    1.51131400
 H                  1.04794800   -0.33741200    2.50502200
 C                  3.24221600    1.34513000    2.03206800
 H                  2.69306400    1.51053700    2.96830200
 H                  4.30029500    1.53770900    2.24537600
 H                  2.88218500    2.06823100    1.28978900
 C                 -2.49995500    2.65529200   -0.66904600
 C                 -0.99556800    1.93415500    1.04912100
 O                 -3.17411600    2.20614200   -1.73187900
 C                 -4.38398100    2.90887500   -2.01638300
 H                 -4.79591100    2.44740900   -2.91407100
 H                 -5.08415000    2.81751400   -1.18123000
 H                 -4.18000500    3.96991700   -2.18708800
 O                 -2.85210900    3.58792500    0.01172000
 O                 -1.65409000    1.23368900    1.77949100
 O                 -0.09141500    2.82165100    1.46950200
 C                  0.00420500    2.94934800    2.88472800
 H                  0.22630300    1.98138800    3.34674200
 H                  0.81255700    3.65755500    3.07138100
 H                 -0.93903300    3.32272500    3.29498300
 S                 -0.63306200   -2.21482400   -0.82021900
 O                 -0.92459100   -2.25066400   -2.26658700
 O                  0.38728500   -3.08612000   -0.20864600
 C                 -2.18001000   -2.48958300    0.05074500
 C                 -3.34305500   -2.70121900   -0.67845700
 C                 -2.17411200   -2.47882900    1.44261100
 C                 -4.53315100   -2.91871400    0.00941500
 H                 -3.29746400   -2.69706200   -1.76484100
 C                 -3.36893600   -2.68906100    2.11723800
 H                 -1.24404400   -2.30714400    1.98089300
 C                 -4.54371600   -2.91068200    1.40057700
 H                 -5.45371500   -3.09292100   -0.54229000
 H                 -3.38652600   -2.67961000    3.20388900
 H                 -5.47700200   -3.07606300    1.93391600
 C                  3.70707500   -0.38495900    0.22203200
 C                  4.79735200    0.37394200   -0.21177200
 C                  3.32347800   -1.48864300   -0.54738200
 C                  5.46244700    0.06493400   -1.39579100
 H                  5.12780700    1.23587700    0.36347300
 C                  3.97881500   -1.79140700   -1.73537300
 H                  2.49374700   -2.11903300   -0.23067800
 C                  5.04859300   -1.01425700   -2.16938400
 H                  6.30476800    0.67595400   -1.71371100
 H                  3.64644500   -2.64359300   -2.32363200
 H                  5.56011900   -1.25209600   -3.09932400
 H                  3.16333800    1.29423600   -1.99163400
68
A1'H
 C                 -1.95321000    0.23839500    0.50518900
 C                 -1.81266800   -0.81504300    1.27128600
 C                  0.77668400    0.62337100   -0.60069000
 C                 -1.83002700    1.69282700    0.87570200
 H                 -2.41609200    2.28266400    0.15874000
 H                 -2.25005100    1.84890800    1.87525200
 C                 -0.39543500    2.27316300    0.89386500
 C                  0.40791200    2.02209400   -0.40012700
 H                 -0.19422900    2.34467700   -1.25874500
 H                  1.31639200    2.63469300   -0.37454800
 C                 -0.49582900   -2.75020900    2.25697600
 C                 -0.89038500   -3.88205900    3.21348200
 H                 -0.01893800   -4.51033600    3.43015100
 H                 -1.26737100   -3.47574700    4.16151100
 H                 -1.66634700   -4.52282500    2.77606700
 C                 -1.74124900   -1.90485100    1.98507800
 H                 -2.66851900   -2.22117000    2.47376300
 C                  0.54065100   -1.85535400    2.93983500
 H                  0.08657000   -1.33322600    3.78859500
 H                  1.38904700   -2.44338900    3.31137600
 H                  0.92695700   -1.09767700    2.24757500
 C                  2.69677300    0.81628600   -2.86230000
 O                  2.45487600    1.19692300   -3.91908700
 C                 -0.57856600    3.77543600    1.11153100
 C                  0.34571700    1.77836500    2.13840900
 O                 -0.72746600    4.43310700   -0.04341200
 C                 -0.96766100    5.83492400    0.08855000
 H                 -1.04638800    6.22330800   -0.92693600
 H                 -1.89407700    6.01383200    0.64191800
 H                 -0.14307500    6.31563000    0.62247400
 O                 -0.64338500    4.29322600    2.19885100
 O                 -0.17976800    1.21820700    3.06763700
 O                  1.63752000    2.09310400    2.06798300
 C                  2.41703400    1.72977800    3.21144300
 H                  2.02965900    2.23463100    4.10125700
 H                  2.39049600    0.64608900    3.35588400
 H                  3.43633000    2.04518600    2.99051400
 S                 -2.44397000   -0.11137400   -1.21282000
 O                 -2.06676800    1.06712100   -2.02531800
 O                 -2.01082000   -1.47580000   -1.56026300
 C                 -4.23454400   -0.11795900   -1.10751000
 C                 -4.93854400    1.03058000   -1.44934000
 C                 -4.87883500   -1.27794100   -0.68585500
 C                 -6.32613000    1.01940900   -1.35151700
 H                 -4.39713800    1.90366200   -1.80588200
 C                 -6.26426500   -1.27553900   -0.59121700
 H                 -4.29467500   -2.16674700   -0.45485600
 C                 -6.98427800   -0.12835600   -0.92055800
 H                 -6.89487800    1.90618100   -1.61997500
 H                 -6.78691200   -2.17263000   -0.26879800
 H                 -8.06912300   -0.13340000   -0.84732000
 C                  0.03165000   -3.37402500    0.96594700
 C                  1.40027300   -3.49422000    0.71191700
 C                 -0.86160300   -3.88432900    0.01919500
 C                  1.85841700   -4.08281800   -0.46522000
 H                  2.13222200   -3.07602800    1.39827100
 C                 -0.40927300   -4.47098600   -1.15551400
 H                 -1.93379900   -3.78457700    0.18555400
 C                  0.95688100   -4.57157800   -1.40472000
 H                  2.92984800   -4.13804400   -0.64768300
 H                 -1.12833900   -4.83143100   -1.88734600
 H                  1.31474400   -5.01987800   -2.32877200
 C                  0.96476500   -0.57027000   -0.81166300
 H                  0.88009100   -1.63993500   -0.90309600
 Rh                 3.08664600    0.18449600   -1.13611300
 C                  4.95879900    0.37646400   -1.34334200
 O                  6.09514300    0.47441400   -1.43309400
 Cl                 3.60053200   -0.66403100    1.01622900
68
A1''H
 C                 -0.42676200    1.50798300    0.36206000
 C                 -1.18077700    0.85821500    1.21165500
 C                  2.08333000    0.41776000   -1.63176000
 C                  0.76923300    2.36261600    0.67363400
 H                  0.75500900    3.23458400    0.00574600
 H                  0.63856800    2.72182200    1.70154300
 C                  2.18537100    1.74268900    0.59779800
 C                  2.69547100    1.48069800   -0.83189400
 H                  2.57400400    2.40789800   -1.40630700
 H                  3.77585000    1.28395700   -0.77985100
 C                 -2.15964400   -1.27957400    2.10596000
 C                 -2.20956200   -1.61510900    3.59900500
 H                 -2.33454200   -2.69553800    3.73862100
 H                 -1.26977500   -1.30969000    4.07393700
 H                 -3.02794400   -1.10789900    4.12198400
 C                 -2.06458400    0.22765300    1.93156700
 H                 -2.86448600    0.82372700    2.38090700
 C                 -0.93946200   -1.95523600    1.49121300
 H                 -0.04357100   -1.71493900    2.07376800
 H                 -1.05413400   -3.04537500    1.46606500
 H                 -0.76160900   -1.59495600    0.47024000
 C                  3.97699400   -1.62347100   -0.95378300
 O                  5.11538200   -1.62649800   -0.83625900
 Cl                 2.18227400   -3.76796800    0.07156000
 C                  3.08315600    2.79975100    1.25364300
 C                  2.29462200    0.53295200    1.52719600
 O                  3.44043700    3.75768500    0.39085700
 C                  4.22239700    4.81303800    0.95321000
 H                  4.41101500    5.51373700    0.13977200
 H                  3.67734900    5.30201900    1.76561400
 H                  5.16354000    4.42128800    1.34952600
 O                  3.37590700    2.80352500    2.42344400
 O                  1.45535100    0.20495000    2.32681600
 O                  3.48182400   -0.06535100    1.38762200
 C                  3.72140600   -1.15960600    2.28474500
 H                  3.54125500   -0.84388700    3.31532900
 H                  3.06934100   -2.00357200    2.02868000
 H                  4.76696700   -1.43460200    2.14011300
 S                 -1.08648600    1.48661900   -1.33429500
 O                 -0.28121900    2.45169600   -2.11608700
 O                 -1.24770700    0.07775000   -1.75829100
 C                 -2.74059100    2.15151600   -1.15021900
 C                 -2.92227900    3.52881700   -1.21799300
 C                 -3.79857100    1.27697000   -0.91990200
 C                 -4.20094300    4.04315200   -1.03824500
 H                 -2.07233700    4.17484300   -1.42579600
 C                 -5.07055700    1.80692300   -0.73277700
 H                 -3.62832800    0.20179700   -0.89463800
 C                 -5.26935300    3.18379500   -0.79048600
 H                 -4.36562400    5.11623600   -1.09623100
 H                 -5.90353700    1.13328500   -0.54398900
 H                 -6.26699200    3.59281800   -0.64765200
 C                 -3.46786800   -1.64249700    1.39422300
 C                 -3.48077500   -2.26944100    0.14514400
 C                 -4.69657900   -1.25646300    1.94384300
 C                 -4.67805600   -2.50385800   -0.52710800
 H                 -2.55106700   -2.57898900   -0.32290100
 C                 -5.89275900   -1.48801200    1.27603200
 H                 -4.72484000   -0.75815100    2.91194200
 C                 -5.88903800   -2.11169200    0.03109800
 H                 -4.65640400   -2.99541500   -1.49706500
 H                 -6.83199000   -1.18002200    1.73105800
 H                 -6.82312200   -2.29614400   -0.49465400
 C                  1.73392800   -0.20415900   -2.65135700
 H                  1.28559200   -0.35300900   -3.61586800
 Rh                 2.07468800   -1.76018700   -1.19252900
 C                  0.24081100   -2.35359600   -1.63824400
 O                 -0.72314900   -2.87485000   -1.95353000
68
A2'H
 C                 -0.80456000    0.91773900    0.19465100
 C                  0.33740600    0.71482600   -0.43338000
 C                  0.98603300   -1.32727600    1.55981300
 C                  2.12900800   -0.87741400    1.47498200
 C                 -1.66666400    0.10098300    1.11725000
 H                 -1.52160600    0.48404900    2.13825600
 H                 -2.71398500    0.32121200    0.86374600
 C                 -1.53057900   -1.42881600    1.15722900
 C                 -0.29313900   -1.91775900    1.93346700
 H                 -0.45119100   -1.68710100    2.99506300
 H                 -0.23154900   -3.01108100    1.85034400
 C                  2.59041700    2.08946600   -0.80825000
 C                  2.20889900    3.54877600   -1.13108000
 H                  3.10857100    4.16694500   -1.02284800
 H                  1.84975800    3.63767800   -2.16361900
 H                  1.42628400    3.94176100   -0.48203800
 Rh                 1.50116000   -1.04422800   -0.72323000
 C                  1.39922000    1.19006200   -1.17328700
 H                  1.22255100    1.22106400   -2.25497700
 C                  3.72768300    1.72227800   -1.76792600
 H                  3.38562500    1.86364700   -2.80108000
 H                  4.58074100    2.39388000   -1.61531700
 H                  4.05964400    0.68369800   -1.66090700
 C                  1.73014100   -3.02633800   -0.59265300
 O                  1.85564100   -4.15763700   -0.49879500
 C                 -2.78744200   -1.92784300    1.88988300
 C                 -1.67752500   -2.02467300   -0.24260200
 O                 -2.74162200   -1.63925000    3.19468800
 C                 -3.90476300   -2.01452400    3.93703100
 H                 -3.71149800   -1.71773300    4.96775400
 H                 -4.78768400   -1.50101700    3.54648000
 H                 -4.06747800   -3.09376800    3.87004800
 O                 -3.72093000   -2.46726000    1.35038500
 O                 -2.12336200   -1.43487100   -1.19431900
 O                 -1.34353000   -3.32036400   -0.24525000
 C                 -1.61124000   -4.00828300   -1.46648700
 H                 -1.04440700   -3.56316600   -2.29084800
 H                 -1.30224900   -5.04126000   -1.30551000
 H                 -2.67802100   -3.95374200   -1.70142700
 S                 -1.51190000    2.58633400   -0.01106500
 O                 -1.72072200    3.14541700    1.34162100
 O                 -0.73980300    3.31316000   -1.03331600
 C                 -3.11825900    2.22103700   -0.72093000
 C                 -4.26613700    2.55770400   -0.01472300
 C                 -3.16862400    1.62642500   -1.97821000
 C                 -5.50422400    2.29813900   -0.59414700
 H                 -4.17325300    3.01834900    0.96606200
 C                 -4.41062600    1.36212000   -2.53926100
 H                 -2.24889100    1.36404300   -2.49773900
 C                 -5.57289900    1.70065000   -1.84915900
 H                 -6.41589900    2.55982300   -0.06295700
 H                 -4.47313200    0.88934900   -3.51571200
 H                 -6.54286900    1.49357000   -2.29508600
 C                  2.99226600    2.00342300    0.65659400
 C                  4.25273700    1.54307100    1.04795700
 C                  2.10163100    2.41346300    1.65718900
 C                  4.60641300    1.47765200    2.39466800
 H                  4.96216700    1.19547400    0.30195100
 C                  2.45049500    2.34261600    3.00122300
 H                  1.11306100    2.79056900    1.39735600
 C                  3.70539500    1.87314400    3.37764100
 H                  5.59278600    1.11179700    2.67113300
 H                  1.73683500    2.66522700    3.75612200
 H                  3.98083700    1.82297400    4.42856100
 H                  3.11312500   -0.47431900    1.64069100
 C                  0.84685200   -1.18553800   -2.49653000
 O                  0.45441800   -1.23614200   -3.57309400
 Cl                 4.06010000   -1.72871300   -1.01660000
68
A2''H
 C                  1.95121500    0.46241600    0.37801800
 C                  1.33077700    0.82290300    1.47271600
 C                  0.42238000   -1.67003500   -1.18707600
 C                  3.04586900   -0.55641500    0.20194300
 H                  3.65943200   -0.26992200   -0.66041600
 H                  3.67892700   -0.53465800    1.09621100
 C                  2.59758600   -2.02029300   -0.01177300
 C                  1.75630000   -2.21432800   -1.29836700
 H                  2.28143900   -1.73558300   -2.13512100
 H                  1.67842800   -3.28800800   -1.51958200
 C                 -0.75469100    0.90102200    2.88123400
 C                 -0.97400300    1.28048600    4.34946700
 H                 -1.99207700    1.01538300    4.65771200
 H                 -0.26530200    0.74992700    4.99809700
 H                 -0.84770600    2.35863000    4.50711800
 C                  0.65605600    1.31449200    2.47393800
 H                  1.12403700    2.12787300    3.03670800
 C                 -0.89945400   -0.61440100    2.73478800
 H                 -0.10250400   -1.11645600    3.29621000
 H                 -1.86620400   -0.95877300    3.12254000
 H                 -0.81432100   -0.93125100    1.68541200
 C                 -2.96459600    0.38090900   -2.43593500
 O                 -3.12530500    1.21802600   -3.19260100
 Cl                -5.14732700   -1.27490100   -1.24440200
 C                  3.85712600   -2.87737300   -0.13679000
 C                  1.89036700   -2.53206500    1.24282700
 O                  4.54867700   -2.55717400   -1.23581700
 C                  5.74766500   -3.30771600   -1.43805900
 H                  6.17390800   -2.94497400   -2.37338800
 H                  6.44399400   -3.14736400   -0.60999600
 H                  5.52415200   -4.37613200   -1.50582400
 O                  4.19019300   -3.72896300    0.64968800
 O                  2.04519700   -2.06244300    2.34320700
 O                  1.11001800   -3.57761100    0.96793400
 C                  0.46480500   -4.17022700    2.09573300
 H                  1.20708600   -4.48519800    2.83441400
 H                 -0.22386600   -3.45661000    2.55967300
 H                 -0.08746300   -5.02748700    1.71064200
 S                  1.46745300    1.46282800   -1.07594000
 O                  2.08635600    0.82428800   -2.25788100
 O                  0.01723200    1.74212800   -0.99612900
 C                  2.30681000    3.02072100   -0.79675400
 C                  3.60776300    3.16929100   -1.26424500
 C                  1.64198900    4.03857000   -0.11926100
 C                  4.26653900    4.37156200   -1.03330100
 H                  4.07754000    2.35925600   -1.81767400
 C                  2.31423100    5.23507900    0.10366300
 H                  0.61170700    3.89162700    0.20361800
 C                  3.62113300    5.39825600   -0.34930200
 H                  5.28144800    4.51139200   -1.39686500
 H                  1.81300900    6.04778400    0.62367200
 H                  4.13851600    6.33875300   -0.17497500
 C                 -1.73995500    1.67995600    2.00532300
 C                 -2.87843300    1.08891000    1.45867900
 C                 -1.52751200    3.04086700    1.75427900
 C                 -3.75338700    1.81641900    0.65050100
 H                 -3.10529700    0.04213200    1.64862900
 C                 -2.38894500    3.76859500    0.94421800
 H                 -0.66305200    3.54167700    2.19161500
 C                 -3.50367800    3.15472300    0.37794000
 H                 -4.62081300    1.31174000    0.22733900
 H                 -2.18756800    4.82078400    0.75161700
 H                 -4.17444400    3.71873400   -0.26564000
 C                 -0.70146000   -1.19105500   -1.09246100
 H                 -1.09001900   -0.19492200   -0.72224200
 Rh                -2.80032000   -1.05526300   -1.10394700
 C                 -2.79523000   -2.52140500    0.15036200
 O                 -2.77197400   -3.38733200    0.89712100
68
TSA1'-A3'H
 C                  1.73653900    0.48352900    0.59425400
 C                  0.90500700    0.65038000    1.59254700
 C                  0.56501700   -1.56268700   -1.33770100
 C                  2.92995500   -0.43159500    0.51704700
 H                  3.66074200   -0.00917800   -0.18279400
 H                  3.39423600   -0.48047600    1.50840900
 C                  2.63929700   -1.88250000    0.06837000
 C                  1.95809400   -1.98040500   -1.31846000
 H                  2.53503300   -1.36739100   -2.02129600
 H                  2.01776300   -3.02331300   -1.65772100
 C                 -1.24444300    0.22659900    2.87432100
 C                 -1.46230500    0.33766700    4.38967100
 H                 -2.38373800   -0.17269200    4.69016800
 H                 -0.62771700   -0.12732400    4.92925100
 H                 -1.54042400    1.38640600    4.70310900
 C                  0.07905400    0.91372700    2.56817800
 H                  0.37849800    1.71611900    3.25118200
 C                 -1.16494100   -1.25061100    2.48171900
 H                 -0.32309000   -1.73612800    2.98930100
 H                 -2.09050600   -1.77530300    2.74414500
 H                 -1.03442100   -1.36580700    1.39829100
 C                 -1.80814000    0.61063800   -2.89708900
 O                 -1.35679200    1.33941900   -3.65179900
 C                  3.97475700   -2.61841700   -0.01772400
 C                  1.84540000   -2.60765400    1.15562700
 O                  4.76479300   -2.08140400   -0.95784800
 C                  6.02654600   -2.72732300   -1.12194700
 H                  6.54172600   -2.18611200   -1.91592600
 H                  6.60292500   -2.68922800   -0.19289300
 H                  5.88629400   -3.77561600   -1.40136500
 O                  4.28819100   -3.56484200    0.66118600
 O                  1.84030200   -2.27064800    2.31538700
 O                  1.19242500   -3.64896300    0.64768200
 C                  0.30086700   -4.35981400    1.50584300
 H                  0.58410500   -4.22311300    2.55238000
 H                 -0.71604900   -3.98829200    1.33218200
 H                  0.36178200   -5.41232500    1.22429600
 S                  1.48590000    1.61703200   -0.80916700
 O                  2.13418900    1.04593700   -2.00672800
 O                  0.07261500    2.05257100   -0.81957700
 C                  2.47398800    3.03379500   -0.31472100
 C                  3.76739600    3.15595900   -0.80907300
 C                  1.92794300    3.97540800    0.55281000
 C                  4.53792800    4.24373400   -0.40977400
 H                  4.14454100    2.41725200   -1.51237300
 C                  2.70773600    5.05595800    0.94459400
 H                  0.90136000    3.86831300    0.89614300
 C                  4.01036200    5.18607100    0.46710100
 H                  5.54955600    4.35844600   -0.79096200
 H                  2.29706500    5.80351000    1.61867000
 H                  4.61536500    6.03544800    0.77540400
 C                 -2.40429100    0.90535700    2.14172000
 C                 -3.70307100    0.40641600    2.30226100
 C                 -2.22820000    2.01174900    1.30949300
 C                 -4.78384400    1.00059100    1.66543300
 H                 -3.87771900   -0.46704500    2.92815200
 C                 -3.31008800    2.60847400    0.66280600
 H                 -1.23219700    2.40726800    1.13664000
 C                 -4.59352700    2.11085100    0.84385400
 H                 -5.78174600    0.58978900    1.80451600
 H                 -3.13589700    3.46729600    0.01756000
 H                 -5.44193600    2.57405700    0.34411800
 C                 -0.60987200   -1.23718000   -1.40426700
 H                 -1.58243400    0.07959000   -0.62019600
 Rh                -2.48442100   -0.65384300   -1.65541500
 C                 -4.41483900   -0.07317100   -1.67043300
 O                 -5.51983400    0.20112700   -1.63800000
 Cl                -3.23268400   -2.35603500   -0.20760200
68
TSA2''-A3''H
 C                  1.68017500    0.42817200    0.67420200
 C                  0.87692100    0.35458900    1.70531100
 C                  0.53336500   -1.38813500   -1.44480600
 C                  2.93706400   -0.35323600    0.40198500
 H                  3.57512400    0.22460700   -0.27637000
 H                  3.47600100   -0.48597000    1.34659900
 C                  2.73431300   -1.75189100   -0.22187500
 C                  1.94290200   -1.73954600   -1.55272000
 H                  2.43141300   -1.01442600   -2.21673100
 H                  2.04154500   -2.72985900   -2.01735300
 C                 -1.19346400   -0.48461900    2.90027500
 C                 -1.34319900   -0.72096700    4.40951900
 H                 -2.18298000   -1.38958100    4.62654600
 H                 -0.43372400   -1.18341300    4.81280000
 H                 -1.51838100    0.22324300    4.93982100
 C                  0.05047600    0.37320100    2.71613500
 H                  0.28171300    1.06958700    3.52892300
 C                 -0.99329400   -1.83185400    2.19804200
 H                 -0.11324700   -2.33241300    2.61744600
 H                 -1.86797700   -2.47928100    2.33622900
 H                 -0.82654000   -1.70692300    1.11886600
 C                 -1.71459000    1.18498400   -2.63376000
 O                 -1.27524300    2.04158200   -3.23541200
 Cl                -4.65618800    0.27879200   -2.36678300
 C                  4.11731000   -2.33792600   -0.51490300
 C                  2.14588200   -2.70102700    0.81939800
 O                  4.79047500   -1.58533000   -1.39350300
 C                  6.08620500   -2.07620900   -1.73748100
 H                  6.49036100   -1.37381500   -2.46671200
 H                  6.72638500   -2.12270600   -0.85160000
 H                  6.01300600   -3.07895700   -2.16803600
 O                  4.55356800   -3.35243600   -0.02752500
 O                  2.23541000   -2.53580800    2.01267900
 O                  1.57948600   -3.76329300    0.24749100
 C                  1.18018300   -4.79631000    1.14446300
 H                  2.02571300   -5.10100300    1.76827900
 H                  0.36416000   -4.45627000    1.78989300
 H                  0.84505100   -5.62465900    0.51978300
 S                  1.28901500    1.74342400   -0.52504000
 O                  1.86392100    1.38760300   -1.83751600
 O                 -0.13686900    2.11280600   -0.38235900
 C                  2.25581400    3.11601300    0.11153000
 C                  3.48735100    3.39779500   -0.46804800
 C                  1.74966000    3.87092700    1.16622700
 C                  4.23611500    4.45788400    0.03360300
 H                  3.82984400    2.80403800   -1.31243200
 C                  2.50645500    4.92666300    1.65679000
 H                  0.76972700    3.64137400    1.57922900
 C                  3.74798200    5.21587700    1.09325100
 H                  5.19935500    4.69662800   -0.41017100
 H                  2.12533800    5.53123700    2.47587700
 H                  4.33547200    6.04525300    1.47967800
 C                 -2.44165300    0.21191900    2.35056900
 C                 -3.69316300   -0.39952600    2.49910500
 C                 -2.38781000    1.42628600    1.66227200
 C                 -4.84176100    0.17351600    1.96562300
 H                 -3.77622200   -1.35064500    3.02433400
 C                 -3.53868300    2.00012800    1.12148400
 H                 -1.43461700    1.92439300    1.51225200
 C                 -4.76948000    1.37607800    1.26608900
 H                 -5.79898100   -0.32900700    2.08676000
 H                 -3.45680900    2.93314000    0.56770100
 H                 -5.66394200    1.81238900    0.82962500
 C                 -0.64033000   -1.05722100   -1.45532900
 H                 -1.74261100    0.19161000   -0.38723400
 Rh                -2.47980500   -0.32611500   -1.62296700
 C                 -3.23764500   -1.78871800   -0.58975700
 O                 -3.66457600   -2.65746400    0.01018400
68
A3'H
 C                  1.70783500    0.48351400    0.56846500
 C                  0.86088000    0.65265200    1.55235800
 C                  0.59858200   -1.58102700   -1.37097600
 C                  2.90921200   -0.42323800    0.51595400
 H                  3.65134600    0.00738400   -0.16712300
 H                  3.35203500   -0.46741300    1.51736600
 C                  2.64730700   -1.87757800    0.05846400
 C                  1.99707400   -1.98227900   -1.34215800
 H                  2.57779700   -1.35733200   -2.03141900
 H                  2.08237100   -3.02239800   -1.68415700
 C                 -1.30219600    0.23003500    2.80803000
 C                 -1.54968900    0.36185100    4.31773700
 H                 -2.46598300   -0.16069300    4.61292600
 H                 -0.71570400   -0.08057000    4.87646200
 H                 -1.64980300    1.41372800    4.61420300
 C                  0.02298000    0.91965400    2.51691600
 H                  0.31285200    1.72376200    3.20204600
 C                 -1.20539800   -1.25263400    2.44042800
 H                 -0.39482800   -1.72924500    3.00356900
 H                 -2.14543300   -1.77289800    2.65622000
 H                 -1.00087200   -1.38585000    1.37056700
 C                 -1.71735200    0.70771200   -2.70114100
 O                 -1.26397000    1.47474500   -3.41336100
 C                  3.99793800   -2.58803300    0.01750400
 C                  1.83182100   -2.61211400    1.12261500
 O                  4.78621800   -2.07868300   -0.93976400
 C                  6.06848400   -2.69417800   -1.05095200
 H                  6.58423200   -2.17388900   -1.85850600
 H                  6.62431300   -2.59806600   -0.11351500
 H                  5.96408200   -3.75761100   -1.28534600
 O                  4.32944000   -3.48805500    0.74936300
 O                  1.75819900   -2.25790500    2.27501200
 O                  1.24299400   -3.68792100    0.60708400
 C                  0.33076400   -4.39932000    1.44143200
 H                  0.62921200   -4.32859200    2.49029600
 H                 -0.67362300   -3.98114900    1.30277200
 H                  0.34523700   -5.43709400    1.10538000
 S                  1.48402200    1.62173900   -0.83456100
 O                  2.15495400    1.05903000   -2.02301100
 O                  0.07469900    2.06743900   -0.87002000
 C                  2.46959400    3.02971400   -0.30709000
 C                  3.77545200    3.14745700   -0.76854000
 C                  1.91110900    3.96555800    0.55883400
 C                  4.54552600    4.22315600   -0.33655700
 H                  4.16287400    2.41410100   -1.47193000
 C                  2.69000000    5.03432200    0.98314700
 H                  0.87594300    3.86239500    0.87677100
 C                  4.00524700    5.15870400    0.53978000
 H                  5.56729500    4.33326100   -0.69114100
 H                  2.26962300    5.77685300    1.65685700
 H                  4.61015000    5.99815400    0.87432100
 C                 -2.45449500    0.89761300    2.05302900
 C                 -3.75930100    0.41299400    2.21648600
 C                 -2.26855400    1.99484800    1.20590600
 C                 -4.83402600    1.01459300    1.57646800
 H                 -3.94272100   -0.45264200    2.85016500
 C                 -3.34817200    2.60082000    0.55893800
 H                 -1.26780600    2.37568600    1.02503600
 C                 -4.63577800    2.11992200    0.74900800
 H                 -5.83559300    0.61446300    1.71944300
 H                 -3.16484400    3.45076800   -0.09548200
 H                 -5.48068300    2.58678000    0.24709700
 C                 -0.57730200   -1.25587800   -1.40526000
 H                 -2.19504400    0.30252300   -0.40733800
 Rh                -2.45395600   -0.64113200   -1.57874300
 C                 -4.39800900   -0.13435100   -1.66539700
 O                 -5.51635700    0.08176700   -1.69458600
 Cl                -3.20231700   -2.44362100   -0.26149700
68
A3''H
 C                  1.67900900    0.43336400    0.67057200
 C                  0.86391500    0.36247000    1.69203700
 C                  0.54639100   -1.40350700   -1.44061300
 C                  2.93886200   -0.34855900    0.41500300
 H                  3.58233900    0.22555200   -0.26145300
 H                  3.46961100   -0.47463700    1.36516700
 C                  2.74171600   -1.75086500   -0.20208900
 C                  1.95916200   -1.74574300   -1.53839500
 H                  2.44905700   -1.01997400   -2.20071700
 H                  2.06695500   -2.73683300   -1.99962500
 C                 -1.21895500   -0.47070600    2.86596600
 C                 -1.38795800   -0.70023800    4.37473100
 H                 -2.23260200   -1.36522200    4.58416000
 H                 -0.48448200   -1.16357100    4.79027400
 H                 -1.56625000    0.24675000    4.89913600
 C                  0.02758700    0.38466800    2.69421800
 H                  0.25088700    1.08276000    3.50777800
 C                 -1.01261300   -1.82131000    2.17286100
 H                 -0.13544600   -2.31750600    2.60348200
 H                 -1.88609300   -2.47082600    2.30911700
 H                 -0.83615500   -1.70253000    1.09468600
 C                 -1.70156000    1.17119600   -2.59128100
 O                 -1.26295800    2.05188000   -3.15716100
 Cl                -4.67206700    0.32559300   -2.28091800
 C                  4.12696300   -2.33753200   -0.48121000
 C                  2.14601200   -2.69404700    0.84032400
 O                  4.80450800   -1.59226200   -1.36284300
 C                  6.10271900   -2.08460000   -1.69456800
 H                  6.51160800   -1.38655300   -2.42535700
 H                  6.73691700   -2.12548900   -0.80410500
 H                  6.03304100   -3.09001700   -2.11954600
 O                  4.56212300   -3.34663200    0.01844300
 O                  2.22182900   -2.51961800    2.03333300
 O                  1.59062200   -3.76368200    0.27116700
 C                  1.18661200   -4.79021700    1.17307900
 H                  2.02840200   -5.08929200    1.80470500
 H                  0.36618700   -4.44642400    1.81093400
 H                  0.85658300   -5.62378800    0.55259800
 S                  1.29921400    1.74334900   -0.53648100
 O                  1.87693300    1.37591300   -1.84456200
 O                 -0.12322900    2.12443400   -0.39888900
 C                  2.27538300    3.11297100    0.09387800
 C                  3.50595400    3.38898800   -0.49040700
 C                  1.77497800    3.87383200    1.14701900
 C                  4.25910900    4.44936500    0.00416000
 H                  3.84429900    2.79038600   -1.33307000
 C                  2.53592300    4.92967400    1.63074800
 H                  0.79584100    3.64842000    1.56420200
 C                  3.77629100    5.21340900    1.06187100
 H                  5.22161700    4.68349700   -0.44369700
 H                  2.15908100    5.53873800    2.44850600
 H                  4.36705600    6.04315300    1.44250200
 C                 -2.45968000    0.23102200    2.30657200
 C                 -3.71321100   -0.38057700    2.43602200
 C                 -2.40101200    1.46268600    1.64664500
 C                 -4.86006600    0.21232600    1.92165700
 H                 -3.79989100   -1.34546100    2.93458300
 C                 -3.55252400    2.05883100    1.12960200
 H                 -1.44507300    1.95843600    1.50486900
 C                 -4.78561400    1.43786900    1.26329700
 H                 -5.81856000   -0.29120000    2.02691000
 H                 -3.46847900    3.00698400    0.60282600
 H                 -5.67965100    1.89070900    0.84324000
 C                 -0.63091600   -1.08360200   -1.45409300
 H                 -2.03309900    0.25931200   -0.33222400
 Rh                -2.48068800   -0.37405100   -1.64298800
 C                 -3.23651100   -1.84000700   -0.62288400
 O                 -3.66992800   -2.69862100   -0.01254400
68
TSA2'-B1'H
 C                 -0.52307400   -0.58007400    0.32551200
 C                 -1.60961100   -1.11598200    1.06623900
 H                 -1.52127700   -2.20339200    1.17052900
 C                 -2.33693200   -0.52019500    2.29303700
 C                 -3.84736200   -0.56507200    2.06904100
 H                 -4.17713900    0.04963300    1.22629100
 H                 -4.15644700   -1.58905000    1.82998800
 H                 -4.37281900   -0.25188100    2.98050800
 C                 -2.03489300   -1.47880200    3.46486200
 H                 -2.48491700   -2.46085700    3.27035400
 H                 -2.47369300   -1.08123900    4.38789300
 C                 -1.05467100    1.24435000   -0.34551900
 C                 -2.30863500    1.26902300   -0.55301200
 C                  0.79358200   -0.66596600    0.09495900
 C                  0.21315700    1.99158000   -0.18410500
 H                  0.51221000    1.92294800    0.86818800
 H                  0.00909500    3.04892000   -0.39611200
 C                  1.40303300   -0.05380300   -1.12195400
 H                  0.80773500   -0.35526500   -1.98907600
 H                  2.43036500   -0.38883000   -1.29672000
 C                  1.38465900    1.48945600   -1.05195000
 H                 -0.96218600   -1.62420400    3.61997300
 C                 -2.22429400   -0.24083300   -3.02621300
 O                 -2.38270600    0.05441300   -4.11429300
 Rh                -2.12555800   -0.74028400   -1.02240800
 Cl                -4.57991300   -1.06264000   -1.27469100
 C                 -1.96885400   -2.66277400   -1.39607400
 O                 -1.97183600   -3.78880000   -1.59297500
 C                 -1.83441600    0.87188700    2.67458100
 C                 -2.64562400    2.00741400    2.61645500
 C                 -0.51622400    1.03805800    3.11840200
 C                 -2.14876700    3.26566000    2.94571900
 H                 -3.68012600    1.92046500    2.29185900
 C                 -0.01253400    2.29405100    3.44075000
 H                  0.13914500    0.17395800    3.20423600
 C                 -0.82678600    3.41876800    3.34947800
 H                 -2.80412400    4.13228400    2.88598400
 H                  1.02830700    2.38407500    3.74738100
 H                 -0.43821700    4.40367100    3.59867000
 S                  1.91083500   -1.09601400    1.43011000
 O                  2.63201200    0.15454000    1.76553200
 O                  1.16254500   -1.84643400    2.45752100
 C                  3.08262100   -2.21213100    0.66863700
 C                  4.27249100   -1.70085200    0.15890100
 C                  2.77038900   -3.56720900    0.60909600
 C                  5.16954200   -2.58088900   -0.43686200
 H                  4.47787900   -0.63417600    0.22681300
 C                  3.67796400   -4.43299400    0.01185000
 H                  1.83997100   -3.92916800    1.04012200
 C                  4.87168100   -3.93876700   -0.50990900
 H                  6.10430000   -2.20349200   -0.84327100
 H                  3.45708900   -5.49586400   -0.04181100
 H                  5.57846100   -4.62148200   -0.97564100
 C                  2.73486500    1.97345400   -0.51466200
 O                  2.61547400    2.94685700    0.38266700
 C                  3.83647300    3.35141800    1.00075900
 H                  3.57438600    4.16368800    1.67912200
 H                  4.26561000    2.51169800    1.55622000
 H                  4.55417900    3.69183800    0.24912200
 O                  3.78786900    1.51474900   -0.89174100
 C                  1.16441700    2.04131200   -2.46030500
 O                  1.68691000    3.26378500   -2.58326000
 C                  1.46585200    3.89886800   -3.84459300
 H                  1.95366100    4.87135800   -3.77977800
 H                  1.89993500    3.30367900   -4.65255100
 H                  0.39442700    4.01716800   -4.03004800
 O                  0.53187800    1.48312700   -3.32389100
 H                 -3.20601400    1.86575300   -0.60712900
68
B1'H
 C                 -0.68028200    0.03217400    0.40643200
 C                 -1.61691000    0.93037500   -0.12859900
 H                 -1.39188000    1.24528300   -1.14770800
 C                 -3.09095400    1.07630100    0.19509800
 C                 -3.45960000    0.96539500    1.67099400
 H                 -3.15687100    0.01713000    2.12530900
 H                 -2.97936100    1.77294300    2.23352600
 H                 -4.54684400    1.06728000    1.77719500
 C                 -3.54553100    2.46021000   -0.29343000
 H                 -3.08468900    3.24122100    0.32373900
 H                 -4.63550800    2.54453600   -0.21451000
 C                 -0.66580000   -0.44481600    1.82913000
 C                 -0.23061600    0.62734100    2.48323600
 C                  0.67164700   -0.03327200   -0.06939800
 C                 -0.44073400   -1.89227600    2.09003700
 H                 -1.32005500   -2.52332000    1.92186000
 H                 -0.11914600   -2.02943500    3.12931400
 C                  1.53269300   -1.08631300    0.63237500
 H                  2.03739600   -0.66128300    1.50623900
 H                  2.33262800   -1.45483000   -0.01668200
 C                  0.70933800   -2.31492800    1.11375200
 H                 -3.26830400    2.64417400   -1.33807900
 C                  1.83001000    2.48130700    1.81470700
 O                  2.80409400    2.75432700    2.34584700
 Rh                 0.16285200    1.94509600    0.95734100
 Cl                -1.05342500    3.70590400    2.14456600
 C                  0.23092000    3.29541800   -0.61070400
 O                  0.13726700    4.15133300   -1.35599900
 C                 -3.75525200   -0.02308000   -0.65704700
 C                 -4.44140000   -1.09565700   -0.08160000
 C                 -3.67773500    0.02594900   -2.05602900
 C                 -5.06091200   -2.06045400   -0.87283700
 H                 -4.52030300   -1.17945200    0.99871100
 C                 -4.28920200   -0.93773200   -2.84763300
 H                 -3.13874000    0.83474800   -2.54674200
 C                 -4.99372600   -1.98431800   -2.25895600
 H                 -5.60378000   -2.87390200   -0.39608800
 H                 -4.21772600   -0.86624200   -3.93049400
 H                 -5.48351500   -2.73401200   -2.87605600
 S                  1.01199300    0.06852100   -1.86503000
 O                  0.72855000   -1.27684500   -2.40549100
 O                  0.36198600    1.26013800   -2.45381000
 C                  2.78204400    0.32435100   -1.94854300
 C                  3.61208100   -0.77635500   -2.14194400
 C                  3.28291300    1.62012600   -1.86406400
 C                  4.98474300   -0.56882600   -2.22060000
 H                  3.17556800   -1.76952400   -2.23617700
 C                  4.65675100    1.81211800   -1.94165800
 H                  2.60224200    2.46266000   -1.76838100
 C                  5.50286500    0.71882400   -2.11357200
 H                  5.65044200   -1.41493600   -2.36828100
 H                  5.06734200    2.81647500   -1.87864200
 H                  6.57730200    0.87384900   -2.17448100
 C                  0.21398600   -3.05680100   -0.12703700
 O                 -1.03214600   -2.71467400   -0.44885300
 C                 -1.54224300   -3.28187800   -1.66214600
 H                 -2.60344500   -3.02700000   -1.68505700
 H                 -1.01567100   -2.83996800   -2.51168100
 H                 -1.39702200   -4.36552700   -1.65982300
 O                  0.90901600   -3.83003500   -0.74047600
 C                  1.65426900   -3.27028100    1.82962900
 O                  0.98160500   -4.34365700    2.26190100
 C                  1.77640000   -5.33142400    2.91561900
 H                  1.08860800   -6.12165400    3.21743100
 H                  2.53244500   -5.72411100    2.22956900
 H                  2.27975800   -4.90619100    3.78898300
 O                  2.83077900   -3.08586500    2.01748500
 H                  0.05933300    0.75842200    3.52342800
68
A1H
 C                  1.79034600    0.40859800   -0.37947600
 C                  1.32156600    1.25859900    0.49394000
 C                 -1.24400100   -0.66923900   -0.19594700
 C                 -1.64934900    0.30192800   -0.82420500
 C                  1.66476400   -1.08659200   -0.47253000
 H                  1.23208100   -1.36386700   -1.44304700
 H                  2.68633100   -1.49249500   -0.47313000
 C                  0.87839100   -1.76979100    0.65697000
 C                 -0.64001600   -1.86805500    0.36806900
 H                 -0.80467900   -2.65622200   -0.38406900
 H                 -1.16251300   -2.18206700    1.27852100
 C                 -0.13411100    3.11779800    1.51351000
 C                  0.44200800    4.49543300    1.88004300
 H                 -0.37233500    5.21887600    2.00656000
 H                  1.00828900    4.44579600    2.81959600
 H                  1.11032800    4.86707900    1.09525400
 C                  1.03232500    2.15458200    1.39914800
 H                  1.73168200    2.19877500    2.24430500
 C                 -0.98480000    2.60858100    2.68271000
 H                 -0.35722500    2.49757800    3.57619300
 H                 -1.78591500    3.31230100    2.93720200
 H                 -1.42646600    1.62983300    2.45357500
 C                  1.28082600   -3.23897800    0.82480600
 C                  1.24328500   -1.15262300    2.00628300
 O                  1.71031700   -3.78060200   -0.31417300
 C                  2.00464100   -5.17823300   -0.24600700
 H                  2.33090100   -5.46426000   -1.24568300
 H                  2.79384200   -5.36503300    0.48750000
 H                  1.11301000   -5.74145100    0.04356300
 O                  1.13941900   -3.84091300    1.86117500
 O                  2.38760400   -0.95585800    2.33557900
 O                  0.18182200   -0.91013800    2.77860400
 C                  0.49391600   -0.45998800    4.09492400
 H                  1.07709700    0.46639600    4.05687900
 H                 -0.46203400   -0.29073300    4.59196700
 H                  1.07557100   -1.21935800    4.62543800
 S                  2.94332700    1.11054600   -1.59368800
 O                  2.64498100    0.49304900   -2.89963700
 O                  2.97769300    2.57358500   -1.41134800
 C                  4.50507000    0.43993800   -1.01616900
 C                  5.18384800   -0.47304200   -1.81326200
 C                  4.99164800    0.84136100    0.22487300
 C                  6.39199500   -0.99074900   -1.35638300
 H                  4.76203800   -0.76010400   -2.77327000
 C                  6.19329600    0.30990400    0.67353900
 H                  4.43387700    1.55864400    0.82357500
 C                  6.89098100   -0.60136000   -0.11742200
 H                  6.94213800   -1.70147200   -1.96798500
 H                  6.58814200    0.60640400    1.64175100
 H                  7.83240800   -1.01265300    0.23930200
 C                 -0.92750600    3.25961400    0.22102300
 C                 -2.32383400    3.30019300    0.21789000
 C                 -0.25877700    3.42509900   -0.99867000
 C                 -3.03694300    3.45494600   -0.96934200
 H                 -2.88101600    3.18716300    1.14396400
 C                 -0.96864600    3.56936200   -2.18573400
 H                  0.82995000    3.41935700   -1.03454900
 C                 -2.36267700    3.57646500   -2.17965700
 H                 -4.12490900    3.46721500   -0.94347600
 H                 -0.42532400    3.67228600   -3.12206400
 H                 -2.91557000    3.68324700   -3.10978500
 H                 -1.83238000    1.20121300   -1.38511800
 Cl                -3.08627000   -2.49881100   -2.03177100
 Rh                -3.59231700   -0.87752800   -0.39456400
 C                 -5.34609100   -1.59486500   -0.42200100
 O                 -6.39526500   -2.04671900   -0.47103200
 C                 -3.98632300    0.36738300    0.95429200
 O                 -4.22715900    1.11506500    1.79586000
68
A2H
 C                 -0.37445200   -0.93285000   -0.60260100
 C                 -1.40736300   -1.87187500   -0.62804400
 H                 -1.42858600   -2.48132000   -1.53944400
 C                 -2.11954600   -2.62175000    0.50996000
 C                 -3.60684900   -2.69537900    0.15760300
 H                 -4.08635300   -1.70987800    0.15402100
 H                 -3.73062000   -3.12082600   -0.84619100
 H                 -4.13973400   -3.34170500    0.86590700
 C                 -1.57498600   -4.06553100    0.45841000
 H                 -1.85911200   -4.54293200   -0.48811400
 H                 -2.00666800   -4.65141700    1.27864700
 C                 -1.49774300    1.18058700    0.95801800
 C                 -2.69117100    1.07896500    0.67579200
 C                  0.85917000   -0.48761300   -0.43316700
 C                 -0.17248500    1.27012700    1.54747300
 H                  0.10096700    0.28712400    1.95245000
 H                 -0.29908700    1.92725900    2.41663100
 C                  1.24618700    0.95372700   -0.59059800
 H                  0.65429400    1.37529300   -1.41148000
 H                  2.30013500    1.07645200   -0.85997700
 C                  0.98511800    1.80013100    0.68456900
 H                 -0.48464700   -4.09504500    0.53559900
 Rh                -2.01552600    0.14740200   -1.29204200
 C                 -1.47957900   -0.27288400   -3.04011000
 O                 -1.14121000   -0.48674800   -4.11265300
 C                 -1.87948600   -2.04846400    1.90353300
 C                 -2.89473000   -1.44926000    2.65392700
 C                 -0.61420300   -2.15471300    2.49401900
 C                 -2.64971200   -0.93975700    3.92580400
 H                 -3.89827200   -1.36185200    2.24398800
 C                 -0.36307400   -1.64328100    3.76298000
 H                  0.19439200   -2.64701300    1.96045200
 C                 -1.37946300   -1.02586800    4.48405200
 H                 -3.46088500   -0.47449400    4.48196200
 H                  0.63981000   -1.72404100    4.17700000
 H                 -1.18709500   -0.62434500    5.47641400
 S                  2.09849500   -1.61161200    0.23639100
 O                  2.52046500   -1.03422500    1.53441600
 O                  1.57703000   -2.99290500    0.15671900
 C                  3.46402000   -1.48789300   -0.91209000
 C                  4.50932900   -0.60822100   -0.65107700
 C                  3.43241200   -2.28925300   -2.05041000
 C                  5.54851300   -0.52706300   -1.57263000
 H                  4.49378600    0.00741800    0.24559700
 C                  4.47778900   -2.19592900   -2.95955800
 H                  2.60691400   -2.98094200   -2.20037100
 C                  5.53024500   -1.31473700   -2.71958700
 H                  6.37264200    0.15833200   -1.39343100
 H                  4.47506300   -2.81333000   -3.85419200
 H                  6.34516400   -1.24230600   -3.43606200
 C                  2.28030200    1.83013300    1.51373400
 O                  2.04305200    1.83399700    2.82750300
 C                  3.21412800    1.77542600    3.64095900
 H                  2.86472600    1.77922300    4.67372000
 H                  3.76765900    0.85696900    3.42400000
 H                  3.86012400    2.63655100    3.44787100
 O                  3.38411000    1.88833000    1.03086000
 C                  0.77241700    3.24511000    0.20842600
 O                 -0.22886800    3.84353600    0.86057700
 C                 -0.59316700    5.12423900    0.34012000
 H                 -1.34841400    5.52063600    1.01951200
 H                  0.27713300    5.78470600    0.29820900
 H                 -1.00682100    4.99673000   -0.66604400
 O                  1.44702900    3.76376300   -0.64169600
 H                 -3.74122800    1.25531700    0.79054300
 C                 -4.01922400    0.37887400   -1.79303400
 O                 -5.11917100    0.49137800   -2.07442900
 Cl                -1.58978800    2.51853700   -2.16687000
68
TSA2-B1H
 C                 -0.44846300   -0.76912100    0.02934000
 C                 -1.46163400   -1.70712400    0.36406800
 H                 -1.25038600   -2.69733900   -0.05547000
 C                 -2.29426000   -1.84177600    1.65462000
 C                 -3.77151500   -1.99447100    1.29160300
 H                 -4.19297800   -1.08137900    0.85806800
 H                 -3.89111400   -2.79757000    0.55354900
 H                 -4.35913400   -2.26159400    2.17894700
 C                 -1.85926500   -3.17918800    2.29413600
 H                 -2.13728800   -4.01786400    1.64253900
 H                 -2.36855000   -3.31082500    3.25625400
 C                 -1.22468500    1.14888400    0.26018300
 C                 -2.45391300    1.11398700   -0.04979300
 C                  0.86282800   -0.56271700   -0.12797200
 C                 -0.03413300    1.83922600    0.78624900
 H                  0.30808300    1.31698500    1.68869800
 H                 -0.36433500    2.84033600    1.08302900
 C                  1.37571100    0.58684300   -0.93157200
 H                  0.83262300    0.60446100   -1.88585300
 H                  2.44275900    0.50997500   -1.16173400
 C                  1.13148100    1.93977300   -0.20521900
 H                 -0.77918700   -3.22444700    2.45833300
 Rh                -2.01742200   -0.45812500   -1.33985700
 C                 -1.27721000   -1.69656600   -2.67344600
 O                 -0.83869300   -2.34602900   -3.50460000
 C                 -2.04973000   -0.72637600    2.66820200
 C                 -3.05245000    0.15643600    3.07634200
 C                 -0.78240800   -0.58544800    3.24711800
 C                 -2.79004400    1.17081500    3.99281900
 H                 -4.05675300    0.07212400    2.66754700
 C                 -0.51602500    0.42747800    4.16159100
 H                  0.01896400   -1.27064600    2.97791400
 C                 -1.51777800    1.31859600    4.53327600
 H                 -3.58969200    1.84830200    4.28519300
 H                  0.48669900    0.51808700    4.57480600
 H                 -1.31250400    2.11386600    5.24619000
 S                  1.99739800   -1.38469000    1.00180800
 O                  2.47924300   -0.32121200    1.91353600
 O                  1.32765100   -2.59265000    1.52809000
 C                  3.36230500   -1.91583400   -0.01922700
 C                  4.46450100   -1.08121400   -0.17685200
 C                  3.28126800   -3.16753200   -0.62385700
 C                  5.51253900   -1.51976200   -0.97914300
 H                  4.48653700   -0.10869500    0.31047400
 C                  4.33787600   -3.59011100   -1.41981500
 H                  2.41099500   -3.79540800   -0.44978900
 C                  5.44730200   -2.76595100   -1.59628600
 H                  6.38224600   -0.88415300   -1.12207700
 H                  4.29933000   -4.56512100   -1.89857900
 H                  6.27204700   -3.10063600   -2.22102700
 C                  2.42056200    2.34369400    0.51984100
 O                  2.15818600    3.09859300    1.58952600
 C                  3.30560600    3.45927000    2.35865900
 H                  2.93487100    4.05600500    3.19225800
 H                  3.80712900    2.55706900    2.72254500
 H                  4.00827800    4.03773000    1.75226200
 O                  3.53285700    2.05582200    0.15405200
 C                  0.92266400    2.98482900   -1.31081900
 O                 -0.15371700    3.74292700   -1.10590100
 C                 -0.48138100    4.61746400   -2.18945500
 H                 -1.32736500    5.21398000   -1.84716000
 H                  0.36992100    5.25679500   -2.43828100
 H                 -0.76269400    4.01987800   -3.06253400
 O                  1.66954700    3.08558000   -2.25072300
 H                 -3.37329400    1.66021000    0.08697700
 C                 -3.91703200   -0.74072100   -1.83395400
 O                 -5.03104100   -0.87808900   -2.05134200
 Cl                -1.56342200    1.23063200   -3.17137500
68
B1H
 C                 -0.20083800   -0.57621000   -0.53184000
 C                 -1.58128600   -0.18619900   -0.77849000
 H                 -1.65706100    0.87258500   -1.01713800
 C                 -2.58926000   -0.96792400   -1.60360700
 C                 -2.20396800   -0.64209200   -3.06777900
 H                 -2.20345200    0.43635100   -3.26095500
 H                 -1.20080200   -1.02500400   -3.29656100
 H                 -2.92289600   -1.11065600   -3.75066400
 C                 -2.52140100   -2.48185800   -1.44574700
 H                 -1.51078800   -2.84373900   -1.66368300
 H                 -3.19880900   -2.96226900   -2.16142400
 C                  0.07690900   -1.88271900    0.13568400
 C                 -0.64628100   -1.98061000    1.24817200
 C                  0.86856300    0.28226400   -0.48441000
 C                  1.30355400   -2.59711000   -0.32869400
 H                  1.18251700   -2.88748300   -1.38214600
 H                  1.47669100   -3.51181500    0.24357500
 C                  2.11242900   -0.18698700    0.18798400
 H                  1.88679600   -0.16146700    1.27586600
 H                  2.96657900    0.47162400    0.00901300
 C                  2.52254400   -1.63203600   -0.20316300
 H                 -2.78195200   -2.81882200   -0.43675900
 Rh                -1.46685400   -0.11032700    1.38569300
 C                 -1.94510100    1.89374700    1.50571200
 O                 -2.19864600    2.99098100    1.67035500
 C                 -3.99133700   -0.40696300   -1.34238200
 C                 -4.21452100    0.97784200   -1.32984500
 C                 -5.09186500   -1.24027500   -1.13361000
 C                 -5.47924900    1.50229100   -1.09607000
 H                 -3.39464600    1.67511800   -1.50449500
 C                 -6.36163100   -0.71725400   -0.90075800
 H                 -4.97085000   -2.32006700   -1.12952200
 C                 -6.56199300    0.65575800   -0.87600700
 H                 -5.61743800    2.58111900   -1.08826900
 H                 -7.19526500   -1.39529900   -0.73260900
 H                 -7.55168900    1.06605800   -0.69046100
 S                  0.81956300    1.89387300   -1.31605200
 O                  1.07867100    1.64769600   -2.74469300
 O                 -0.41369800    2.59841500   -0.88940600
 C                  2.20454900    2.76071100   -0.60219400
 C                  3.39005500    2.83661000   -1.32462000
 C                  2.06450600    3.30909100    0.66942400
 C                  4.47042500    3.49674100   -0.74963300
 H                  3.45064000    2.37395800   -2.30646900
 C                  3.15638000    3.95748200    1.23243500
 H                  1.11940900    3.22624400    1.20253200
 C                  4.35156300    4.05137900    0.52206700
 H                  5.40889300    3.57249500   -1.29253300
 H                  3.07374300    4.39079500    2.22558100
 H                  5.20248500    4.56056500    0.96853100
 C                  3.28482800   -1.56613000   -1.52052300
 O                  3.70374700   -2.78422800   -1.88128600
 C                  4.45853400   -2.82980200   -3.09094200
 H                  4.70268900   -3.87962500   -3.25552600
 H                  3.87277600   -2.43570100   -3.92656300
 H                  5.37213100   -2.23655500   -2.99139500
 O                  3.46451100   -0.56583000   -2.16976800
 C                  3.50977400   -2.03953100    0.88229800
 O                  2.90123100   -2.62871700    1.91365700
 C                  3.73205300   -2.87611600    3.04847500
 H                  3.09298200   -3.35661400    3.78904200
 H                  4.56907800   -3.52591400    2.77767500
 H                  4.12647400   -1.93404900    3.44010600
 O                  4.68506900   -1.76528900    0.84502100
 H                 -0.59755200   -2.73482100    2.02988400
 C                 -3.12905500   -0.85667800    1.75791300
 O                 -4.11760100   -1.35286700    2.06874900
 Cl                 0.20206800    0.30058300    3.14387600
68
TSB1-B2H
 C                 -0.20813100   -0.58871100   -0.53800000
 C                 -1.58858800   -0.20242600   -0.78736200
 H                 -1.66494700    0.85174200   -1.04600600
 C                 -2.60246800   -1.00028100   -1.58945600
 C                 -2.22631700   -0.70649700   -3.06276800
 H                 -2.22931500    0.36720800   -3.28068900
 H                 -1.22302600   -1.09154700   -3.28831300
 H                 -2.94739900   -1.19231200   -3.73112600
 C                 -2.53602200   -2.51079400   -1.39955900
 H                 -1.52849300   -2.87962000   -1.62007500
 H                 -3.22227700   -3.00501000   -2.09723600
 C                  0.07458500   -1.88769700    0.14300900
 C                 -0.64297700   -1.96826300    1.26033800
 C                  0.85940900    0.27406000   -0.49630700
 C                  1.30153000   -2.60373200   -0.31701500
 H                  1.18132300   -2.89814700   -1.36950700
 H                  1.47556200   -3.51587300    0.25896700
 C                  2.10661500   -0.18611300    0.17660600
 H                  1.88681000   -0.14400200    1.26511400
 H                  2.95939800    0.47046100   -0.01494500
 C                  2.51893400   -1.63630800   -0.19429100
 H                 -2.78637300   -2.82485100   -0.38051700
 Rh                -1.44677000   -0.09039400    1.37383900
 C                 -1.87949300    1.92579800    1.48504300
 O                 -2.07894700    3.03241000    1.66158600
 C                 -4.00200100   -0.43229400   -1.32865100
 C                 -4.22413300    0.95267300   -1.34696200
 C                 -5.10085700   -1.25927500   -1.08842800
 C                 -5.48587500    1.48378900   -1.11236300
 H                 -3.40566900    1.64459600   -1.54714200
 C                 -6.36764700   -0.72955700   -0.85453000
 H                 -4.98079800   -2.33880200   -1.05982000
 C                 -6.56676300    0.64385200   -0.86044700
 H                 -5.62329300    2.56260900   -1.12923800
 H                 -7.20002300   -1.40242100   -0.66115400
 H                 -7.55415300    1.05938200   -0.67419700
 S                  0.81079700    1.87415300   -1.35099400
 O                  1.08524400    1.60812300   -2.77310900
 O                 -0.42917400    2.57936700   -0.94585000
 C                  2.18320500    2.75830400   -0.63487100
 C                  3.37788400    2.82785700   -1.34278300
 C                  2.02283600    3.32799600    0.62481600
 C                  4.44712700    3.50334700   -0.76489200
 H                  3.45384500    2.34882600   -2.31573900
 C                  3.10400400    3.99143600    1.19109000
 H                  1.06963300    3.25165500    1.14467800
 C                  4.30831600    4.07893000    0.49544100
 H                  5.39235600    3.57489900   -1.29651900
 H                  3.00591300    4.44170800    2.17525400
 H                  5.15056300    4.60007000    0.94449300
 C                  3.29094600   -1.58939700   -1.50672800
 O                  3.71649100   -2.81234500   -1.84279300
 C                  4.47820800   -2.87734200   -3.04721600
 H                  4.73382600   -3.92804500   -3.18669100
 H                  3.89251300   -2.50828000   -3.89430300
 H                  5.38501200   -2.27237600   -2.95690000
 O                  3.47212000   -0.60008100   -2.17207500
 C                  3.49833300   -2.02759500    0.90419900
 O                  2.88497100   -2.61405200    1.93402200
 C                  3.70447100   -2.83739600    3.08206400
 H                  3.06130400   -3.31448100    3.82128600
 H                  4.55152000   -3.48177800    2.83011800
 H                  4.08388200   -1.88586000    3.46565600
 O                  4.67117800   -1.74194700    0.87665800
 H                 -0.59356500   -2.70890900    2.05476000
 C                 -3.11312000   -0.80952300    1.78352400
 O                 -4.10564700   -1.28852700    2.10794200
 Cl                 0.21681500    0.32398900    3.13946500
68
B2H
 C                  0.97096600    0.20883600    0.99173400
 C                 -0.22232400    0.18304900    0.35427400
 C                 -0.42853800    1.04118400   -0.81550500
 C                 -1.27027200    0.54708100   -1.72994800
 C                  2.01183400    1.26283100    0.71179400
 H                  1.89943000    2.07862000    1.43955100
 H                  3.01768400    0.84682600    0.84800100
 C                  1.90621900    1.82394500   -0.71292200
 C                  0.44874500    2.23669500   -0.99143400
 H                  0.17502500    3.02794300   -0.27876400
 H                  0.34752200    2.64515800   -2.00224500
 C                 -2.44788100   -0.18823400    1.67993000
 C                 -1.75037000   -0.10802500    3.06639900
 H                 -2.48138700    0.27799200    3.78630400
 H                 -1.40786500   -1.09335300    3.39341000
 H                 -0.88508600    0.56213900    3.07698200
 Rh                -2.07946900   -1.25546700   -1.30343800
 C                 -1.38617100   -0.70410600    0.68081100
 H                 -1.06541800   -1.70193700    0.99305000
 C                 -3.53492100   -1.25354200    1.84997000
 H                 -3.06956000   -2.21802700    2.08845700
 H                 -4.19206000   -0.99105600    2.68692500
 H                 -4.16354600   -1.38938900    0.96340600
 C                 -3.74562900   -0.37161800   -1.32759000
 O                 -4.76092000    0.11631000   -1.54634700
 Cl                 0.01043100   -2.28864600   -1.79102700
 C                 -2.69476800   -3.18106300   -0.82692400
 O                 -2.95744100   -4.25017100   -0.53770200
 C                  2.83442600    3.01818600   -0.87825500
 O                  2.49362900    4.01781100   -0.05043400
 C                  3.31382500    5.18125500   -0.14474500
 H                  2.91563700    5.89134300    0.58065900
 H                  4.35464200    4.93840800    0.08831100
 H                  3.27168600    5.60009800   -1.15452700
 O                  3.75667700    3.07678500   -1.65373300
 C                  2.39699700    0.76092200   -1.70105800
 O                  1.87367700    0.94334400   -2.91425500
 C                  2.26008800   -0.03003200   -3.88474200
 H                  1.79170600    0.27730700   -4.82054200
 H                  3.34842800   -0.05396500   -3.98980400
 H                  1.89980300   -1.01877500   -3.58099800
 O                  3.17466100   -0.11512300   -1.41700500
 S                  1.47862800   -0.94299400    2.27533400
 O                  1.82193000   -0.12955400    3.46031800
 O                  0.51145400   -2.05925300    2.37592700
 C                  2.99001700   -1.61954600    1.59936600
 C                  4.20896000   -1.22899900    2.14156800
 C                  2.89843900   -2.52212000    0.54540800
 C                  5.37501300   -1.76294700    1.60572200
 H                  4.22566000   -0.52513400    2.97050500
 C                  4.07203800   -3.04979500    0.02412400
 H                  1.92676900   -2.78894400    0.13323800
 C                  5.30317700   -2.66867400    0.55079800
 H                  6.34041800   -1.47247000    2.01257300
 H                  4.02500700   -3.75034900   -0.80524300
 H                  6.21904100   -3.08037200    0.13285500
 H                 -1.44255800    1.03265000   -2.69351900
 C                 -3.01795700    1.19930500    1.38960300
 C                 -4.38392200    1.42177500    1.20730100
 C                 -2.18016800    2.32330700    1.39563900
 C                 -4.88857200    2.70218800    0.98861400
 H                 -5.08411200    0.59094200    1.23177800
 C                 -2.67535000    3.60071800    1.17630400
 H                 -1.11515800    2.20238900    1.58466100
 C                 -4.03704400    3.79741500    0.96349000
 H                 -5.95806100    2.83616100    0.84280300
 H                 -1.99327000    4.44863100    1.18264200
 H                 -4.43013100    4.79694900    0.79383600
68
TSB2-B3H
 C                 -1.05302300    0.02053200   -0.96830400
 C                  0.26673000    0.03160400   -0.65993700
 C                  0.75814900    1.09966300    0.23508700
 C                  1.74940200    0.74497600    1.05885500
 C                 -2.01512700    1.09319200   -0.52627800
 H                 -2.22608100    1.76492200   -1.37475600
 H                 -2.97492800    0.65484800   -0.22635900
 C                 -1.48167400    1.91823900    0.65139600
 C                 -0.03861200    2.35729700    0.35370900
 H                 -0.02377800    2.91772000   -0.59115600
 H                  0.34957000    3.00810600    1.14282800
 C                  2.30579100   -0.65653800   -2.12718700
 C                  1.48965900   -0.75485800   -3.43421400
 H                  2.12786200   -0.49884000   -4.28868400
 H                  1.11473000   -1.77561400   -3.57016600
 H                  0.61383300   -0.09844900   -3.45668300
 Rh                 1.85758500   -1.23068600    1.07592100
 C                  1.31914000   -0.98673700   -0.97837100
 H                  0.87072100   -1.94947300   -1.23460900
 C                  3.35189100   -1.76990200   -2.21167700
 H                  2.85150000   -2.73762300   -2.33711800
 H                  4.00571600   -1.61309000   -3.07819000
 H                  3.98631800   -1.84706100   -1.32453200
 C                  3.66203700   -1.09231800    0.99003900
 O                  4.80979200   -1.03245900    1.05467000
 Cl                 1.87416000   -1.54688400    3.50664800
 C                  0.27884000   -2.90225600    1.26026900
 O                 -0.47085500   -3.69812400    1.55745300
 C                 -2.45319100    3.06380200    0.87546500
 O                 -2.01969400    4.21194000    0.34493000
 C                 -2.92285400    5.31109700    0.47357500
 H                 -2.43156100    6.16141200    0.00015800
 H                 -3.87096900    5.08826000   -0.02431300
 H                 -3.12255100    5.51981200    1.52846300
 O                 -3.52048700    2.92625100    1.42157600
 C                 -1.47865700    1.05517700    1.91847400
 O                 -1.00044600    1.75480500    2.94548800
 C                 -0.82665200    1.01777000    4.16455600
 H                 -0.50263700    1.74744500    4.90679900
 H                 -1.77074600    0.55656200    4.46593900
 H                 -0.06361100    0.24037500    4.02885300
 O                 -1.81190700   -0.10423200    1.97133100
 S                 -1.78466500   -1.19730600   -2.07552700
 O                 -1.97203900   -0.52861400   -3.38029100
 O                 -1.04702200   -2.47609000   -1.97387300
 C                 -3.41251200   -1.46846700   -1.37368000
 C                 -4.52463800   -0.98745200   -2.05408600
 C                 -3.52189100   -2.15150800   -0.16688100
 C                 -5.78493800   -1.20046600   -1.50525800
 H                 -4.38822800   -0.46227600   -2.99640500
 C                 -4.78470700   -2.34639100    0.37639900
 H                 -2.63171700   -2.51355500    0.33997000
 C                 -5.91119900   -1.87257200   -0.29330900
 H                 -6.66903900   -0.83724800   -2.02310200
 H                 -4.89067100   -2.86764600    1.32395100
 H                 -6.89783000   -2.02778000    0.13683100
 H                  2.29542400    1.33734300    1.79040100
 C                  2.93682400    0.72763800   -2.01341100
 C                  4.23442300    0.91654800   -1.53161600
 C                  2.21020800    1.87258700   -2.36654800
 C                  4.76536400    2.19190900   -1.35474900
 H                  4.85679900    0.06159700   -1.28351800
 C                  2.73471900    3.14755300   -2.19396400
 H                  1.20680900    1.77297600   -2.77781300
 C                  4.01408000    3.31584400   -1.67345900
 H                  5.77690100    2.30093300   -0.96952200
 H                  2.13962600    4.01521200   -2.47311900
 H                  4.42687900    4.31236900   -1.53480300
68
B3H
 C                  1.12375600    0.21938200    1.05037700
 C                 -0.10157800    0.22140900    0.47715700
 C                 -0.34232300    1.07559000   -0.68447400
 C                 -1.25099300    0.57563300   -1.53094900
 C                  2.19183300    1.21161700    0.66241200
 H                  2.20182900    2.03254900    1.39585400
 H                  3.18477500    0.74585700    0.68896500
 C                  1.98893700    1.79051500   -0.74497000
 C                  0.53625500    2.26150200   -0.90957400
 H                  0.33830500    3.04673800   -0.16623300
 H                  0.37660600    2.69321700   -1.90299900
 C                 -2.34288400   -0.09867900    1.80540500
 C                 -1.63260400    0.04667100    3.17548800
 H                 -2.36619000    0.41943000    3.90014700
 H                 -1.24265400   -0.91363100    3.52254700
 H                 -0.79994300    0.75736900    3.14982300
 Rh                -2.12020100   -1.21501500   -1.10790600
 C                 -1.29357400   -0.63071600    0.79563600
 H                 -1.00450400   -1.63203700    1.13353000
 C                 -3.40142700   -1.18778200    2.01023700
 H                 -2.90929600   -2.12694400    2.28920600
 H                 -4.07765500   -0.91066600    2.82729700
 H                 -4.00774500   -1.39904300    1.12293000
 C                 -3.86921200   -0.32132100   -1.17904400
 O                 -4.89452000    0.10536900   -1.43578800
 Cl                -3.28064200   -3.28593800   -1.49369500
 C                 -0.43970600   -2.14629700   -1.47712400
 O                  0.50173800   -2.70442100   -1.79631000
 C                  3.02165500    2.88812000   -0.93317600
 O                  2.55553800    4.08642800   -0.56399800
 C                  3.50550200    5.15013900   -0.64046900
 H                  2.97481300    6.05084400   -0.33119000
 H                  4.35209700    4.95495700    0.02411300
 H                  3.88081500    5.25549600   -1.66224800
 O                  4.14993200    2.68645300   -1.31198600
 C                  2.28912900    0.70179700   -1.77278800
 O                  2.02051000    1.13610200   -3.00942000
 C                  2.21915000    0.16798400   -4.03785600
 H                  1.94677000    0.65823100   -4.97278000
 H                  3.26341800   -0.15589100   -4.06331000
 H                  1.58413400   -0.70670500   -3.86146900
 O                  2.68103900   -0.40902300   -1.51609200
 S                  1.65406300   -0.90174600    2.35344200
 O                  2.14741600   -0.05603600    3.45794300
 O                  0.62715600   -1.94293900    2.57390400
 C                  3.05784600   -1.71828300    1.60143000
 C                  4.34495800   -1.28952600    1.90320700
 C                  2.81516600   -2.75731800    0.71094000
 C                  5.41772300   -1.91076100    1.27345400
 H                  4.48664500   -0.48858900    2.62566000
 C                  3.89345200   -3.36830200    0.08680300
 H                  1.79474300   -3.07839000    0.51846800
 C                  5.18957500   -2.94000500    0.36433700
 H                  6.43333200   -1.59177300    1.49343400
 H                  3.72314600   -4.17651100   -0.61958700
 H                  6.03195600   -3.41773600   -0.13040100
 H                 -1.51154200    1.05780600   -2.47744700
 C                 -2.94353700    1.26418700    1.47133500
 C                 -4.31544100    1.45411900    1.29750100
 C                 -2.12737400    2.40311300    1.42380500
 C                 -4.84665100    2.71641200    1.03615900
 H                 -4.99807700    0.61088600    1.36593200
 C                 -2.64802200    3.66191400    1.16264000
 H                 -1.05803900    2.30746100    1.60522300
 C                 -4.01634100    3.82523400    0.95957100
 H                 -5.92020700    2.82519300    0.89924800
 H                 -1.98251200    4.52239200    1.12934000
 H                 -4.43016800    4.81050200    0.75863000
68
TSB3-B4H
 C                 -1.31322400   -0.26069900   -1.15663700
 C                 -0.09170900   -0.01408100   -0.63217500
 C                  0.08838300    1.25419600    0.08492200
 C                  0.99483100    1.23824300    1.06498500
 C                 -2.42944800    0.75202200   -1.19188200
 H                 -2.48400500    1.17827000   -2.20477400
 H                 -3.39516500    0.26611500   -1.00393000
 C                 -2.25198000    1.88341400   -0.17257500
 C                 -0.80912800    2.40656200   -0.23336500
 H                 -0.61277500    2.77472200   -1.25081800
 H                 -0.66365400    3.23776600    0.46379500
 C                  2.09016800   -0.85830700   -1.82811800
 C                  1.32389300   -0.47514500   -3.10962900
 H                  2.02068000   -0.49819400   -3.95667300
 H                  0.51568300   -1.18342300   -3.31575600
 H                  0.90286300    0.53575700   -3.05628900
 Rh                 2.07037500   -0.43220600    1.29515200
 C                  1.12119200   -0.90984300   -0.57929200
 H                  0.79059000   -1.94882300   -0.50798500
 C                  2.59120900   -2.29293700   -2.02084300
 H                  1.73301400   -2.95688600   -2.16179700
 H                  3.22561800   -2.38257900   -2.90978600
 H                  3.16239000   -2.65306700   -1.15375000
 C                  4.25764300   -0.80938600    0.90172400
 O                  5.36027800   -1.04596900    1.03338700
 Cl                 3.17255700    0.30944200    3.35189700
 C                  0.52955700   -0.96634900    2.10349500
 O                 -0.42879200   -1.31293600    2.63243700
 C                 -3.29989300    2.94010400   -0.48271700
 O                 -2.84113100    3.87314400   -1.32373800
 C                 -3.80336500    4.85446400   -1.71442000
 H                 -3.28176800    5.53731400   -2.38516000
 H                 -4.64606400    4.38097600   -2.22628700
 H                 -4.18132100    5.38827400   -0.83792000
 O                 -4.43060600    2.90057700   -0.06288700
 C                 -2.55652900    1.35487000    1.23000900
 O                 -2.27355600    2.28755000    2.14742500
 C                 -2.50028200    1.89078700    3.49981400
 H                 -2.24255900    2.75314000    4.11493600
 H                 -3.54764900    1.61220700    3.64583800
 H                 -1.86725700    1.03518000    3.75652800
 O                 -2.97544000    0.25492300    1.48543500
 S                 -1.83699000   -1.81880800   -1.89442100
 O                 -2.59545700   -1.46948600   -3.11082600
 O                 -0.71937400   -2.78380200   -1.94626600
 C                 -2.99091800   -2.39877100   -0.65512500
 C                 -4.35474500   -2.22231900   -0.85255200
 C                 -2.48187700   -2.97295500    0.50506200
 C                 -5.22966500   -2.61895200    0.15279400
 H                 -4.71028100   -1.78927500   -1.78483300
 C                 -3.36420600   -3.35863000    1.50389600
 H                 -1.40959300   -3.12482700    0.60882400
 C                 -4.73418800   -3.17582800    1.32793200
 H                 -6.30071800   -2.49046500    0.01920600
 H                 -2.98278100   -3.79892400    2.42165400
 H                 -5.42280200   -3.47489600    2.11455300
 H                  1.23557600    2.00829700    1.79774000
 C                  3.25129600    0.13655100   -1.72530900
 C                  4.57712600   -0.24988700   -1.95254200
 C                  3.01872900    1.49801600   -1.48510100
 C                  5.62558000    0.66429300   -1.88296200
 H                  4.81677400   -1.28874500   -2.16165800
 C                  4.06211300    2.41188500   -1.39692000
 H                  2.00114200    1.85625900   -1.35967000
 C                  5.37710400    1.99768000   -1.58618100
 H                  6.64412000    0.32223000   -2.05266500
 H                  3.84314000    3.45678400   -1.18831300
 H                  6.19490800    2.71046400   -1.51583900
68
B4H
 C                  1.47647800    0.47627600   -1.18167600
 C                  0.27562700   -0.06457000   -0.87357600
 C                  0.23700000   -1.45475300   -0.39268500
 C                 -0.78566000   -1.74736100    0.42389900
 C                  2.76884000   -0.29985100   -1.16117100
 H                  3.06737100   -0.52432600   -2.19583300
 H                  3.57592400    0.30154500   -0.72364500
 C                  2.67190700   -1.60461500   -0.36108500
 C                  1.38303800   -2.34985400   -0.73897000
 H                  1.40385800   -2.55410900   -1.81904400
 H                  1.31519900   -3.30779000   -0.21371900
 C                 -1.92919500    0.22934900   -2.17151800
 C                 -1.41007500   -0.95640300   -2.99407000
 H                 -2.07519100   -1.11775400   -3.85140400
 H                 -0.40802900   -0.73714500   -3.38275900
 H                 -1.35368600   -1.89405000   -2.43431100
 Rh                -2.14315800   -0.27247700    0.77504600
 C                 -1.08267600    0.56179900   -0.89926200
 H                 -1.05483400    1.64464900   -0.76604000
 C                 -1.90483100    1.44691500   -3.09599900
 H                 -0.88095200    1.63877400   -3.43024400
 H                 -2.53628500    1.27558900   -3.97779500
 H                 -2.23726000    2.36137100   -2.59227700
 C                 -0.85101300    0.26857600    1.98957200
 O                 -0.07155100    0.57241100    2.77167300
 Cl                -3.28056400   -1.59299100    2.56426200
 C                  3.94278300   -2.39248600   -0.62792500
 C                  2.65507200   -1.27136800    1.13077800
 O                  3.81250000   -3.22649200   -1.66619400
 C                  5.00045000   -3.93785100   -2.01496400
 H                  4.74057900   -4.55600300   -2.87455400
 H                  5.80321300   -3.24012900   -2.27038200
 H                  5.33223100   -4.56023700   -1.17894000
 O                  4.96813000   -2.23438400   -0.01094600
 O                  2.76897700   -0.16590400    1.59755000
 O                  2.46468400   -2.38168600    1.85159000
 C                  2.38617600   -2.17929200    3.26213900
 H                  1.51742300   -1.55977200    3.50765000
 H                  2.28288400   -3.17025400    3.70485300
 H                  3.28970300   -1.68439900    3.62891100
 S                  1.75082500    2.20705700   -1.57852100
 O                  2.80495500    2.24704100   -2.61037700
 O                  0.46568700    2.90866300   -1.77640800
 C                  2.45726200    2.79080900   -0.03898500
 C                  3.82828600    2.99389600    0.04856400
 C                  1.61467700    2.97670500    1.05268600
 C                  4.36890300    3.38568400    1.26900000
 H                  4.44680300    2.84658800   -0.83379200
 C                  2.16537900    3.36469300    2.26564400
 H                  0.54177500    2.82143300    0.94729600
 C                  3.54051400    3.56402800    2.37198600
 H                  5.43986400    3.54868700    1.35884200
 H                  1.52380800    3.50924400    3.13106200
 H                  3.96874000    3.86299600    3.32577800
 H                 -0.90644600   -2.69443900    0.95498900
 C                 -3.33944500   -0.08179900   -1.67077300
 C                 -4.41613200    0.80067600   -1.83937300
 C                 -3.57634800   -1.27695000   -0.95298000
 C                 -5.66681000    0.50575000   -1.31560200
 H                 -4.27762200    1.72654700   -2.38937700
 C                 -4.83962900   -1.54924000   -0.39946500
 H                 -2.83202900   -2.07160100   -0.95164200
 C                 -5.88255400   -0.65901200   -0.57479500
 H                 -6.48539000    1.20549400   -1.47010800
 H                 -4.97639900   -2.45955400    0.17671400
 H                 -6.85971700   -0.86460800   -0.14688800
 C                 -3.52292800    1.21617700    1.18755800
 O                 -4.28308300    1.99873700    1.51458300
68
TSB4-C1H
 C                  1.53882000    0.35587300   -1.30333900
 C                  0.41426800   -0.29177200   -0.91896500
 C                  0.56806500   -1.54779000   -0.17043100
 C                 -0.39244200   -1.82379600    0.73299900
 C                  2.93391500   -0.17612800   -1.10921000
 H                  3.31190100   -0.56179400   -2.06829500
 H                  3.61668700    0.62973900   -0.82058800
 C                  2.99907200   -1.29390100   -0.06232600
 C                  1.85603100   -2.28962800   -0.31066200
 H                  1.95569000   -2.68100400   -1.33303100
 H                  1.90600500   -3.13412500    0.38293400
 C                 -1.90335000   -0.35540100   -2.12845600
 C                 -1.07296500   -1.06362900   -3.20589000
 H                 -1.71874200   -1.41411400   -4.01979700
 H                 -0.33769900   -0.37168000   -3.63126900
 H                 -0.54641100   -1.93760900   -2.80078700
 Rh                -1.75693300   -0.16864100    0.93731500
 C                 -0.98623300    0.23878900   -1.00449100
 H                 -0.96689300    1.32022100   -1.12204900
 C                 -2.63746500    0.82727700   -2.78116300
 H                 -1.91009400    1.51008600   -3.23320200
 H                 -3.32308900    0.48529700   -3.56491100
 H                 -3.23389600    1.38087300   -2.04352600
 C                  4.38132900   -1.92018100   -0.14292200
 C                  2.86651200   -0.69728300    1.33959900
 O                  4.43265200   -2.91148500   -1.03905100
 C                  5.72576400   -3.49236800   -1.21744800
 H                  5.60253800   -4.27812400   -1.96290700
 H                  6.43795200   -2.73914300   -1.56656200
 H                  6.09121700   -3.90859300   -0.27436000
 O                  5.32980100   -1.52516500    0.48954000
 O                  2.83950900    0.48105400    1.59645500
 O                  2.75703000   -1.67074100    2.24723200
 C                  2.57453200   -1.23828200    3.59658200
 H                  1.58158700   -0.79208700    3.72026000
 H                  2.65948000   -2.13241100    4.21405200
 H                  3.33546900   -0.50306500    3.87008900
 S                  1.48435200    1.99152400   -2.07490500
 O                  2.87650500    2.31207400   -2.43835600
 O                  0.40531500    2.03351200   -3.08480900
 C                  1.00811100    3.07251600   -0.71994800
 C                  1.94145800    3.32452400    0.28192600
 C                 -0.26415200    3.63819400   -0.69093100
 C                  1.57950500    4.14069600    1.34638000
 H                  2.93223200    2.88166000    0.23078600
 C                 -0.61618400    4.44961800    0.38324800
 H                 -0.95547400    3.45786200   -1.51162100
 C                  0.30300300    4.69603500    1.39954100
 H                  2.29532900    4.33756100    2.13986000
 H                 -1.60732100    4.89552500    0.41980900
 H                  0.02376500    5.32823500    2.23896200
 H                 -0.31862800   -2.62346700    1.47148100
 C                 -2.94737100   -1.29725300   -1.56160200
 C                 -3.92669700   -1.89908500   -2.35441700
 C                 -2.98402300   -1.53788700   -0.18276700
 C                 -4.89929900   -2.70957300   -1.77904100
 H                 -3.93726500   -1.73250100   -3.43083700
 C                 -3.96049700   -2.34710500    0.40473700
 H                 -1.71123900   -1.84140900    0.23990400
 C                 -4.92426700   -2.93485100   -0.40279900
 H                 -5.65037700   -3.17370000   -2.41479400
 H                 -3.94552000   -2.49263600    1.48391600
 H                 -5.69316000   -3.56703700    0.03442700
 C                 -0.50001900    0.96020600    1.99145100
 O                  0.12416100    1.56346800    2.72979200
 C                 -3.14104300    1.22020000    0.87610100
 O                 -3.95761000    2.01790800    0.82855000
 Cl                -2.48510800   -1.00418900    3.17070700
68
C1H
 C                  1.23294200    0.71465200   -1.42540300
 C                  0.07028800    0.05149900   -1.22091500
 C                  0.13146500   -1.41735200   -1.03968800
 C                  2.54691300    0.01959700   -1.63611900
 H                  2.63190300   -0.28511100   -2.69056400
 H                  3.37798100    0.70443700   -1.44222600
 C                  2.69425200   -1.23913400   -0.76127600
 C                  1.45070500   -2.11936100   -0.86163600
 H                  1.58775200   -2.74630500   -1.75379000
 H                  1.38389500   -2.81324300   -0.01418600
 C                 -2.47025500    0.76354800   -1.71690200
 C                 -2.06572800    0.55449400   -3.18105900
 H                 -2.91618300    0.73844100   -3.84802500
 H                 -1.26861200    1.25561400   -3.45325200
 H                 -1.71366400   -0.46781700   -3.36744600
 Rh                -1.51002600   -0.71246700    0.78989400
 C                 -1.22482000    0.66369900   -0.78598500
 H                 -1.03015100    1.64474500   -0.35814300
 C                 -3.04178700    2.18057400   -1.55962500
 H                 -2.31863500    2.92577300   -1.91105200
 H                 -3.96510700    2.29085100   -2.14019800
 H                 -3.28736400    2.38407100   -0.50739300
 C                  3.88239400   -2.01854600   -1.34301300
 C                  3.07096100   -0.86566200    0.66915100
 O                  5.03788700   -1.55798600   -0.85932500
 C                  6.21280400   -2.16575600   -1.40062300
 H                  7.05475200   -1.67742800   -0.91030500
 H                  6.21536800   -3.23993700   -1.19556700
 H                  6.25566500   -2.01324600   -2.48254800
 O                  3.79303800   -2.88427900   -2.17743700
 O                  3.45155600    0.21940800    1.03312500
 O                  2.99361500   -1.93709200    1.46649100
 C                  3.48959600   -1.75934000    2.79533400
 H                  4.52693700   -1.41302100    2.76620000
 H                  2.88242600   -1.02950500    3.33839900
 H                  3.42038200   -2.73745600    3.27114000
 S                  1.28261800    2.52425000   -1.51770200
 O                  2.64626700    2.86797100   -1.95891300
 O                  0.09301000    2.99887400   -2.25468400
 C                  1.10637000    3.05258400    0.19106300
 C                  2.18682400    2.87682700    1.04966800
 C                 -0.08968300    3.61951500    0.62638000
 C                  2.03716400    3.21000800    2.39076000
 H                  3.11615700    2.45527700    0.67976700
 C                 -0.22096600    3.96434900    1.96737000
 H                 -0.89033900    3.80128300   -0.08716500
 C                  0.83561100    3.74467000    2.84853500
 H                  2.86475600    3.05309000    3.07768400
 H                 -1.14361100    4.41674700    2.32228000
 H                  0.72469200    4.00467800    3.89860100
 C                 -3.54292700   -0.21596500   -1.27833200
 C                 -3.36323200   -0.94708400   -0.10189000
 C                 -4.72623900   -0.40792600   -1.99601800
 C                 -4.33175600   -1.81837300    0.37996700
 C                 -5.70142300   -1.28517500   -1.53402800
 H                 -4.89228900    0.13984900   -2.92350600
 C                 -5.50867500   -1.98659700   -0.34763100
 H                 -4.15048200   -2.37634300    1.29701000
 H                 -6.61903900   -1.41902900   -2.10249100
 H                 -6.27243400   -2.67162100    0.01411000
 C                 -0.98506400   -2.20522000   -1.06194100
 H                 -0.89518200   -3.25713300   -0.79601400
 H                 -1.91214400   -1.91054700   -1.53569400
 C                  0.16872300   -0.29179800    1.93662400
 O                  0.83395900    0.03644100    2.80344200
 C                 -2.59582500    0.45462800    1.76061600
 O                 -3.28269200    1.17468800    2.32885600
 Cl                -1.60959100   -2.71720200    2.25644800
68
TSC1-D1H
 C                  1.17035600    0.67363600   -1.48486300
 C                 -0.07174100    0.20861500   -1.21894300
 C                 -0.26237100   -1.23247500   -0.96433400
 C                  2.33231700   -0.25279600   -1.71401500
 H                  2.33691900   -0.58957700   -2.76178600
 H                  3.27889700    0.27345700   -1.55410300
 C                  2.28053500   -1.50568900   -0.81214900
 C                  0.90581700   -2.17850900   -0.86681900
 H                  0.90618800   -2.79654400   -1.77521000
 H                  0.76296800   -2.86369500   -0.02136300
 C                 -2.56292700    1.20521300   -1.43041200
 C                 -2.30693400    1.21545600   -2.94492500
 H                 -3.21840800    1.49713500   -3.48626300
 H                 -1.51963500    1.93947900   -3.18442900
 H                 -1.98838500    0.23494400   -3.32096500
 Rh                -1.42502300   -0.57058200    0.79819600
 C                 -1.24034400    0.95674900   -0.65477600
 H                 -0.91540700    1.88699200   -0.19013600
 C                 -3.05832900    2.59714300   -1.01667000
 H                 -2.32299500    3.35458000   -1.31403400
 H                 -4.01043900    2.84446000   -1.49899700
 H                 -3.20971500    2.65747700    0.06984100
 C                  3.30757700   -2.48332800   -1.39646000
 C                  2.72942700   -1.17320500    0.60697200
 O                  4.52818700   -2.24920900   -0.90573700
 C                  5.56769300   -3.06818500   -1.44338900
 H                  6.48077700   -2.77076000   -0.92782600
 H                  5.35065400   -4.12531900   -1.26589900
 H                  5.66416700   -2.90453000   -2.52044300
 O                  3.06627300   -3.31056300   -2.23994800
 O                  3.25555900   -0.14443300    0.95466400
 O                  2.49275200   -2.20694900    1.42018700
 C                  2.93838200   -2.06416900    2.76757700
 H                  4.03206100   -2.03718200    2.80247000
 H                  2.54765500   -1.14292600    3.20764400
 H                  2.55424300   -2.93325200    3.30139600
 S                  1.49200900    2.43451700   -1.59975100
 O                  2.78120400    2.56984300   -2.30245500
 O                  0.26616800    3.10511600   -2.08759700
 C                  1.73797600    2.98115300    0.09538600
 C                  2.96698600    2.74460900    0.70257900
 C                  0.71579900    3.65647000    0.75911700
 C                  3.15796400    3.15732400    2.01531200
 H                  3.75468200    2.23628900    0.15514500
 C                  0.92093700    4.07033400    2.07061100
 H                 -0.20853600    3.88513700    0.23268000
 C                  2.13770600    3.81431100    2.69745800
 H                  4.10971800    2.96697000    2.50442200
 H                  0.13567500    4.60686200    2.59762900
 H                  2.29509500    4.13857200    3.72354800
 C                 -3.60934200    0.16392100   -1.06125200
 C                 -3.23604100   -0.93101400   -0.26962400
 C                 -4.93299700    0.23140700   -1.49047800
 C                 -4.13702100   -1.92604000    0.09454000
 C                 -5.84718500   -0.76145900   -1.14094500
 H                 -5.26221100    1.06409500   -2.11128000
 C                 -5.45455000   -1.83526100   -0.34774400
 H                 -3.79646800   -2.74686900    0.72487900
 H                 -6.87419100   -0.69254800   -1.49207000
 H                 -6.17311000   -2.60268500   -0.06945500
 C                 -1.53085900   -1.81125300   -1.21194900
 H                 -1.64619100   -2.86278300   -0.94649300
 H                 -2.11773000   -1.48632400   -2.06111700
 C                  0.13573000    0.10432300    1.84440800
 O                  0.91730600    0.61448800    2.50053800
 C                 -2.71113900    0.20709600    2.07492100
 O                 -3.53945500    0.60278300    2.75366700
 Cl                -1.35863900   -2.74955300    2.03282700
68
D1H
 C                  1.28984000    0.72627800   -1.41058000
 C                  0.04000500    0.25771400   -1.19835000
 C                 -0.21863300   -1.16136400   -0.91877500
 C                  2.47970000   -0.18075100   -1.53835300
 H                  2.61155200   -0.48639000   -2.58786500
 H                  3.39574800    0.34932500   -1.25568000
 C                  2.33067800   -1.45346500   -0.67928900
 C                  0.95698700   -2.09991200   -0.86941900
 H                  0.99845700   -2.62254200   -1.83887100
 H                  0.77684300   -2.87618900   -0.11333700
 C                 -2.39880100    1.08928800   -1.67207000
 C                 -2.04697700    1.03499000   -3.16485500
 H                 -2.95754000    1.16712000   -3.76304400
 H                 -1.34255700    1.84037000   -3.40348000
 H                 -1.58367800    0.09111800   -3.46717000
 Rh                -1.44878000   -0.52464100    0.71023800
 C                 -1.15740800    1.01094100   -0.76436200
 H                 -0.93503500    1.97854000   -0.31476300
 C                 -3.04012400    2.45308300   -1.41097200
 H                 -2.31128500    3.22931600   -1.67075800
 H                 -3.92853100    2.61789400   -2.03160600
 H                 -3.32115300    2.57866700   -0.35613700
 C                  3.39646700   -2.43366300   -1.17298000
 C                  2.63201700   -1.15606400    0.78375700
 O                  4.59575100   -2.11618700   -0.67062100
 C                  5.67683600   -2.93410100   -1.11656200
 H                  6.56353900   -2.57248700   -0.59567900
 H                  5.48693700   -3.98358500   -0.87371100
 H                  5.80471000   -2.84193000   -2.19903100
 O                  3.21073600   -3.32979100   -1.95797900
 O                  3.00643300   -0.09741500    1.22743800
 O                  2.44839600   -2.25501600    1.51974300
 C                  2.72295600   -2.12905000    2.91379500
 H                  3.78923100   -1.93985800    3.07393500
 H                  2.14695700   -1.30675900    3.34658500
 H                  2.42568900   -3.07635900    3.36314000
 S                  1.56772200    2.48495800   -1.55639300
 O                  2.94204400    2.64810300   -2.06616300
 O                  0.40803300    3.09231000   -2.25071600
 C                  1.52918200    3.10991000    0.13039200
 C                  2.60011200    2.83174000    0.97399300
 C                  0.44840600    3.87905000    0.55601100
 C                  2.56428400    3.30043300    2.28165900
 H                  3.43618200    2.23914200    0.61559100
 C                  0.42526200    4.34607600    1.86594600
 H                 -0.34365500    4.12439500   -0.14807000
 C                  1.47879900    4.05106000    2.72678400
 H                  3.38741200    3.07607600    2.95491900
 H                 -0.40932700    4.95264100    2.20937300
 H                  1.45758500    4.41529700    3.75129200
 C                 -3.30728900   -0.06831300   -1.26267100
 C                 -2.77491600   -1.37800300   -1.07648500
 C                 -4.66220500    0.13957500   -0.97626400
 C                 -3.61710200   -2.38608000   -0.55490600
 C                 -5.47586000   -0.88350700   -0.51200300
 H                 -5.09234000    1.12706000   -1.11273600
 C                 -4.94824200   -2.15109200   -0.27272400
 H                 -3.18284300   -3.36328500   -0.35779800
 H                 -6.52563300   -0.68238200   -0.31007400
 H                 -5.57075800   -2.94499800    0.12984500
 C                 -1.40581500   -1.82922800   -1.59374500
 H                 -1.32866200   -2.90188200   -1.38166700
 H                 -1.34778100   -1.72452300   -2.68810000
 C                 -0.11424000    0.15828700    1.85094900
 O                  0.59386300    0.57651500    2.64772800
 C                 -2.99668200    0.13338100    1.92302300
 O                 -3.86863000    0.44876300    2.58614200
 Cl                -1.36029200   -2.70681300    1.91977800
68
TSD1-D2H
 C                  1.34902900   -0.46096000   -0.69796800
 C                  0.03981000   -0.46079300   -0.38146500
 C                 -0.64901600    0.78277400    0.02754100
 C                  2.22020100    0.75937200   -0.64262400
 H                  3.19564400    0.52884500   -0.19571900
 H                  2.41277200    1.09695700   -1.67436800
 C                  1.57814700    1.90444400    0.14779300
 C                  0.09914500    2.06647200   -0.25896200
 H                 -0.35360700    2.92221400    0.25142000
 C                 -1.64282200   -2.23653100    0.49810900
 C                 -0.49734800   -2.69335000    1.42141500
 H                 -0.89677500   -3.34502900    2.20877000
 H                  0.25084500   -3.24974800    0.84318200
 H                 -0.00055600   -1.84387100    1.90911100
 Rh                -2.24163300    0.28922000   -1.28403600
 C                 -1.06345400   -1.40963400   -0.67928200
 H                 -0.81810300   -2.07260400   -1.50983500
 C                 -2.24704900   -3.49339400   -0.13723700
 H                 -1.48750800   -3.97774900   -0.76038700
 H                 -2.55891400   -4.23012400    0.61032900
 H                 -3.11027700   -3.25442000   -0.77217300
 C                 -1.08268100    0.55347100   -2.68983500
 O                 -0.39685000    0.71885300   -3.59770300
 Cl                -3.39721600    2.42797600   -1.46026700
 C                  1.70803000    1.64272600    1.64352700
 C                  2.32393500    3.19063600   -0.19259200
 O                  1.27417300    2.70593500    2.33539400
 C                  1.31951200    2.57075300    3.75457200
 H                  0.97888200    3.52372400    4.15973100
 H                  0.66026600    1.75993300    4.08263200
 H                  2.33757900    2.35072300    4.08811300
 O                  2.10793200    0.62389700    2.15319200
 O                  1.88857900    4.09799500   -0.85290300
 O                  3.56644300    3.14721600    0.30813100
 C                  4.37781600    4.28360200    0.00872500
 H                  3.92231800    5.19441200    0.40804000
 H                  5.34297400    4.09836100    0.48057500
 H                  4.49464500    4.39577800   -1.07302000
 S                  2.15569900   -1.88090800   -1.42466800
 O                  1.28352900   -3.06803300   -1.30187400
 O                  2.68278100   -1.45774200   -2.73778400
 C                  3.56369700   -2.11454300   -0.33350300
 C                  3.34148900   -2.40462400    1.00951100
 C                  4.84511900   -2.00822500   -0.85910400
 C                  4.43556300   -2.59223100    1.84333400
 H                  2.32698700   -2.46813000    1.39756800
 C                  5.93353500   -2.21062700   -0.01592800
 H                  4.97043600   -1.77261100   -1.91326100
 C                  5.72743500   -2.49927700    1.32956700
 H                  4.28062200   -2.81092900    2.89668100
 H                  6.94382000   -2.13809000   -0.41093800
 H                  6.58079900   -2.65076100    1.98643000
 C                 -2.65833900   -1.47751600    1.35721400
 C                 -2.51720700   -0.11248700    1.69438400
 C                 -3.78588700   -2.14798600    1.84488500
 C                 -3.53068400    0.52165100    2.42187100
 C                 -4.76726500   -1.51352500    2.59690400
 H                 -3.92266700   -3.19959700    1.61293900
 C                 -4.65143200   -0.15901500    2.87401300
 H                 -3.43172100    1.58573300    2.63077600
 H                 -5.62941200   -2.07819400    2.94343300
 H                 -5.42180200    0.36572100    3.43290600
 H                  0.09459900    2.31753300   -1.32464900
 C                 -1.30860800    0.75696300    1.39741200
 H                 -1.59109500    1.78918000    1.63537200
 H                 -0.50650000    0.48345600    2.10965700
 C                 -4.28732600   -0.33340000   -0.72987600
 O                 -5.40275700   -0.48626700   -0.57731000
68
D2H
 C                  1.29934500   -0.42883700   -0.59692500
 C                  0.00307600   -0.42322800   -0.23442000
 C                 -0.70792000    0.79070500    0.20496300
 C                  2.17667500    0.78637400   -0.53144100
 H                  3.15508300    0.54168400   -0.09673500
 H                  2.36283700    1.13586800   -1.56070200
 C                  1.54236600    1.92647300    0.27677600
 C                  0.04611500    2.07829500   -0.07978400
 H                 -0.38260500    2.93012200    0.45864300
 C                 -1.79393300   -2.16527700    0.51550700
 C                 -0.66274400   -2.84344000    1.31885100
 H                 -1.09718900   -3.54062400    2.04566800
 H                  0.00321200   -3.39556100    0.64525100
 H                 -0.06651200   -2.10615400    1.87459000
 Rh                -2.17584700    0.42839700   -1.34531100
 C                 -1.13913700   -1.29205700   -0.56926600
 H                 -0.97313900   -1.88740600   -1.47051600
 C                 -2.55159400   -3.26018000   -0.24567100
 H                 -1.87416200   -3.72801000   -0.96894800
 H                 -2.90425800   -4.05969400    0.41270600
 H                 -3.41187400   -2.85135600   -0.79199400
 C                 -0.82402900    0.54012600   -2.79816300
 O                 -0.11269400    0.65790500   -3.67877100
 Cl                -3.65833500    1.34236500   -3.00292200
 C                  1.72244200    1.67269900    1.76822300
 C                  2.26471600    3.21863700   -0.08865200
 O                  1.27806700    2.72566600    2.47164800
 C                  1.36823300    2.59212600    3.88863400
 H                  1.02739200    3.54074800    4.30407100
 H                  0.72989300    1.77263300    4.23675700
 H                  2.39845500    2.38555100    4.19202000
 O                  2.16826100    0.66919500    2.26844100
 O                  1.80370700    4.11367100   -0.74996600
 O                  3.51648800    3.20107100    0.38901900
 C                  4.30234800    4.34893900    0.06687000
 H                  3.83392200    5.25555400    0.46076600
 H                  5.27616000    4.18779800    0.52970600
 H                  4.40515100    4.45061600   -1.01732500
 S                  2.03785500   -1.80468800   -1.45220200
 O                  1.12092400   -2.96411900   -1.39952900
 O                  2.54499300   -1.30389400   -2.74693800
 C                  3.46877800   -2.17052300   -0.43099400
 C                  3.27750600   -2.59686400    0.88010700
 C                  4.73734400   -2.01753500   -0.97578300
 C                  4.39077700   -2.87480900    1.66183800
 H                  2.27135500   -2.70254000    1.28159000
 C                  5.84490100   -2.31011900   -0.18596900
 H                  4.83641500   -1.67626000   -2.00343100
 C                  5.67010700   -2.73444600    1.12761500
 H                  4.26153500   -3.20296800    2.68994300
 H                  6.84561300   -2.20238500   -0.59705200
 H                  6.53849500   -2.95753000    1.74309300
 C                 -2.67943400   -1.44043800    1.53000800
 C                 -2.39033300   -0.15997400    2.04344900
 C                 -3.80689400   -2.10106700    2.03622700
 C                 -3.22057700    0.38285100    3.03195900
 C                 -4.62665600   -1.54458600    3.00730800
 H                 -4.06652300   -3.08371200    1.65657000
 C                 -4.32933300   -0.28887100    3.51901000
 H                 -2.99041100    1.37749100    3.41295800
 H                 -5.49706800   -2.09431300    3.35701300
 H                 -4.95944500    0.16931600    4.27701600
 H                  0.01099300    2.35088100   -1.14151900
 C                 -1.23996500    0.72426800    1.63338800
 H                 -1.50820600    1.74851900    1.92406700
 H                 -0.37246900    0.45753500    2.26621200
 C                 -3.80492900    0.43004900   -0.26062200
 O                 -4.86687700    0.51617500    0.14924900
68
TSD2-D3H
 C                 -1.14358400   -0.56783700    0.40890400
 C                  0.13970400   -0.46246100   -0.04399100
 C                  0.78538300    0.85570000   -0.14512900
 C                 -2.04352100    0.60315100    0.66645400
 H                 -3.04333700    0.42396200    0.25074000
 H                 -2.17187500    0.72457000    1.75467100
 C                 -1.47901900    1.89873000    0.08186900
 C                  0.00907700    2.01240600    0.44905800
 H                  0.41352700    2.97713600    0.12895500
 C                  1.97428100   -1.86877300   -1.28414600
 C                  0.93418500   -2.07116300   -2.40629500
 H                  1.42143400   -2.45484500   -3.31131900
 H                  0.17480600   -2.79560600   -2.08238100
 H                  0.41782600   -1.13745700   -2.66833200
 Rh                 1.84992000   -0.09763400    1.47276500
 C                  1.20523800   -1.47243300   -0.01532600
 H                  0.89530300   -2.37856600    0.49895300
 C                  2.58311700   -3.24161900   -0.97523300
 H                  1.79289800   -3.91508700   -0.62404400
 H                  3.02887100   -3.70733700   -1.86057500
 H                  3.34784700   -3.17152900   -0.19055400
 C                  1.00550000   -1.31892800    3.14302400
 O                  0.72736200   -1.80581400    4.12887700
 Cl                 2.15760600    1.48307000    3.32238200
 C                 -1.65658700    1.92113400   -1.43277300
 C                 -2.23435500    3.08369100    0.67335200
 O                 -1.29553400    3.11802200   -1.91774200
 C                 -1.38189200    3.25458000   -3.33529700
 H                 -1.12871800    4.29181800   -3.55513300
 H                 -0.67534700    2.57819900   -3.82809000
 H                 -2.39160100    3.02085400   -3.68413700
 O                 -2.02660600    1.00024300   -2.11983600
 O                 -1.76875500    3.92030400    1.40162700
 O                 -3.51724900    3.04437400    0.28472100
 C                 -4.33417900    4.09907800    0.79479900
 H                 -3.95409300    5.07009100    0.46415600
 H                 -5.33466100    3.92443700    0.39857100
 H                 -4.34445200    4.08068300    1.88819400
 S                 -1.91305600   -2.14223300    0.79711900
 O                 -1.08229300   -3.26258400    0.31091800
 O                 -2.32203100   -2.05919400    2.21532500
 C                 -3.40489600   -2.10791900   -0.19853900
 C                 -3.29886500   -2.10893100   -1.58643300
 C                 -4.63507700   -2.10767500    0.44737400
 C                 -4.46337900   -2.10407800   -2.34276700
 H                 -2.31944400   -2.09407000   -2.06235500
 C                 -5.79353000   -2.11629800   -0.32228800
 H                 -4.66845300   -2.10553100    1.53396500
 C                 -5.70589400   -2.11228800   -1.71092100
 H                 -4.40228300   -2.09469600   -3.42775300
 H                 -6.76594500   -2.12353900    0.16366700
 H                 -6.61380700   -2.11293100   -2.30956800
 C                  3.02553300   -0.87456900   -1.77196800
 C                  2.78322700    0.51013100   -1.85891600
 C                  4.27729400   -1.33521500   -2.19702700
 C                  3.77038200    1.35271000   -2.37995200
 C                  5.25388400   -0.48726500   -2.70307100
 H                  4.51148500   -2.39232400   -2.12985600
 C                  4.99970700    0.87218500   -2.80363100
 H                  3.56986600    2.42228900   -2.43063900
 H                  6.21335600   -0.89548200   -3.01146100
 H                  5.75131000    1.55539100   -3.19072300
 H                  0.07204000    2.00549700    1.54623600
 C                  1.51889000    1.20294600   -1.42508400
 H                  1.73824500    2.27645400   -1.38506200
 H                  0.75780900    1.09211100   -2.22239300
 C                  3.54821100    0.34146300    0.88268500
 O                  4.65480700    0.60588200    0.71923900
68
D3H
 C                  0.72398700   -0.34490300   -0.63400200
 C                 -0.20881500   -0.30289600    0.48806000
 C                 -0.63564200    1.02801300    0.80456100
 C                  1.73679900    0.75629200   -0.85270800
 H                  2.74594900    0.33796500   -0.93207400
 H                  1.51929900    1.25064600   -1.80996700
 C                  1.72134800    1.79550600    0.26624600
 C                  0.29081500    2.19952300    0.60230400
 H                  0.29888400    2.82313800    1.50582600
 C                 -2.32378800   -1.63305000    1.44677900
 C                 -1.69218700   -1.84410000    2.83848200
 H                 -2.46254100   -2.16266700    3.55134700
 H                 -0.92252500   -2.62516200    2.79425300
 H                 -1.22086800   -0.93687100    3.22960600
 Rh                -1.33727700    0.09157700   -1.21215800
 C                 -1.20291700   -1.34231300    0.45641200
 H                 -0.84389000   -2.26355600    0.00703800
 C                 -2.89895300   -2.98644400    1.00909900
 H                 -2.09293900   -3.72750500    0.95510200
 H                 -3.63942200   -3.36621700    1.72083100
 H                 -3.36081800   -2.92429100    0.01543500
 C                 -1.47628100   -1.06761700   -2.80982700
 O                 -1.55755200   -1.69752500   -3.75693500
 Cl                -0.84508900    2.07264800   -2.60458400
 C                  2.40593600    1.23669300    1.51245800
 C                  2.50184500    3.02700700   -0.18204600
 O                  2.54401800    2.19795600    2.43994600
 C                  3.19058900    1.78981300    3.64303200
 H                  3.22712400    2.67293700    4.28134700
 H                  2.62894800    0.98715800    4.13078000
 H                  4.20064100    1.42684000    3.43088300
 O                  2.76699200    0.09739200    1.67648600
 O                  2.05504100    4.13661500   -0.31084100
 O                  3.77887600    2.69373800   -0.42655900
 C                  4.60451400    3.76479300   -0.88137600
 H                  4.64555100    4.56229200   -0.13347900
 H                  5.59486300    3.33637400   -1.03861500
 H                  4.21362700    4.17931000   -1.81509400
 S                  1.38231500   -1.88659700   -1.38134900
 O                  0.36664600   -2.96140100   -1.41587800
 O                  2.02557200   -1.44755300   -2.63107800
 C                  2.65892800   -2.41135300   -0.23944400
 C                  2.29239700   -3.12006200    0.89998600
 C                  3.98561600   -2.12433300   -0.53361200
 C                  3.28497200   -3.52693600    1.78050500
 H                  1.24652900   -3.36170700    1.07940500
 C                  4.97061100   -2.53835700    0.35639000
 H                  4.22890300   -1.60095900   -1.45547300
 C                  4.61937100   -3.23125900    1.51029000
 H                  3.02023300   -4.08500400    2.67512700
 H                  6.01522400   -2.32615500    0.14314300
 H                  5.39323400   -3.55543200    2.20218000
 C                 -3.40841300   -0.56228300    1.54331100
 C                 -3.09556500    0.79578000    1.74021100
 C                 -4.75921200   -0.91417600    1.45942200
 C                 -4.12964300    1.72756000    1.86263000
 C                 -5.77815300    0.02430800    1.57464700
 H                 -5.03998900   -1.94837900    1.28966800
 C                 -5.46498200    1.35824900    1.78414400
 H                 -3.87307700    2.77600800    2.00891000
 H                 -6.81451500   -0.29503200    1.49605200
 H                 -6.24643800    2.10842300    1.87382000
 H                 -0.09374300    2.83695000   -0.20901200
 C                 -1.69808000    1.34394300    1.83517700
 H                 -1.79191700    2.43619500    1.84628900
 H                 -1.25707100    1.09911600    2.81868300
 C                 -3.24038300    0.63897200   -1.27626600
 O                 -4.32216600    0.97540200   -1.42071300
68
TSD1-E1H
 C                  0.96479100    0.84911800   -1.30798900
 C                 -0.28679900    0.50019500   -0.92444200
 C                 -0.66888600   -0.90838000   -0.83997700
 C                  1.97180400   -0.15608100   -1.79079900
 H                  1.89122400   -0.28590900   -2.88100700
 H                  2.99043400    0.20101600   -1.59846400
 C                  1.78670400   -1.52159100   -1.10884800
 C                  0.33075500   -1.96905300   -1.21347400
 H                  0.16678100   -2.24934500   -2.26556000
 H                  0.15376500   -2.87572600   -0.61905200
 C                 -2.56736900    1.79781200   -0.68049200
 C                 -2.24141700    2.49198900   -2.02094800
 H                 -3.15002500    2.95720700   -2.42263700
 H                 -1.47010200    3.25788300   -1.89205000
 H                 -1.88491300    1.76242000   -2.75888500
 Rh                -1.46821600   -0.53712400    1.09294600
 C                 -1.26136300    1.24904300   -0.09180900
 H                 -0.76590700    2.05100800    0.45703300
 C                 -3.05830800    2.86484500    0.30751300
 H                 -2.24962300    3.58174700    0.49182500
 H                 -3.90320300    3.44161200   -0.07861600
 H                 -3.35999600    2.42537700    1.26711500
 C                  2.66609300   -2.52797800   -1.84240900
 C                  2.20993200   -1.46021100    0.35437600
 O                  3.95544100   -2.31925700   -1.54913800
 C                  4.87489800   -3.18620900   -2.21266600
 H                  5.86599400   -2.90361500   -1.85755700
 H                  4.65999400   -4.23002400   -1.96639000
 H                  4.80540200   -3.06073300   -3.29711100
 O                  2.27579300   -3.35896700   -2.62388000
 O                  2.52725100   -0.45093700    0.93844600
 O                  2.14031900   -2.67639200    0.89455200
 C                  2.32091500   -2.78521000    2.31038800
 H                  2.87847300   -1.92484600    2.68857100
 H                  1.32721300   -2.84240000    2.77080100
 H                  2.86810700   -3.71238200    2.48859000
 S                  1.58579700    2.52938600   -1.25643000
 O                  2.32923200    2.72234400   -2.51593800
 O                  0.50386400    3.45250400   -0.84857400
 C                  2.77281900    2.50305500    0.08165800
 C                  4.12367500    2.34134800   -0.20158100
 C                  2.30744600    2.62982600    1.38546000
 C                  5.02570600    2.28507600    0.85481600
 H                  4.45059500    2.28018700   -1.23711900
 C                  3.21590900    2.56856200    2.43283100
 H                  1.24631900    2.78325300    1.57367000
 C                  4.57081400    2.39092200    2.16604700
 H                  6.08711900    2.16218400    0.65400100
 H                  2.86532600    2.65535600    3.45829500
 H                  5.28064600    2.34152800    2.98844900
 C                 -3.63955900    0.75477400   -0.98336900
 C                 -3.38660600   -0.59888600   -1.24919200
 C                 -4.96608000    1.20265400   -1.11243800
 C                 -4.45626800   -1.43189600   -1.61844800
 C                 -6.01097800    0.37113000   -1.47253800
 H                 -5.18566200    2.25074900   -0.93158800
 C                 -5.75332100   -0.97066400   -1.73235400
 H                 -4.24996500   -2.48512400   -1.80995000
 H                 -7.01891300    0.77039400   -1.55379400
 H                 -6.55251500   -1.64919000   -2.01938300
 C                 -2.08942900   -1.38853900   -1.11457200
 H                 -2.28073800   -2.18752700   -0.35743800
 H                 -2.00238500   -2.00809500   -2.02049400
 C                 -0.05767400    0.00266300    2.18832300
 O                  0.67353300    0.29401800    3.02243400
 Cl                -1.29059700   -2.86347100    1.98207000
 C                 -2.96776600   -0.06094300    2.44333500
 O                 -3.80655200    0.19270600    3.17153000
68
E1H
 C                 -0.61294100   -0.47846200   -1.46533600
 C                  0.51842300   -0.32539500   -0.73949200
 C                  0.82155300    0.98124200   -0.12714200
 C                 -1.50150100    0.68164400   -1.82218000
 H                 -1.18567800    1.11619400   -2.78281800
 H                 -2.53632600    0.35133100   -1.96527000
 C                 -1.49443000    1.77902900   -0.74753300
 C                 -0.06069300    2.16417100   -0.39361700
 H                  0.36935800    2.69863200   -1.25693000
 H                 -0.03225700    2.85680400    0.45778100
 C                  2.82028300   -1.57678900   -0.56507600
 C                  2.69237800   -2.82117200   -1.46524700
 H                  3.67861200   -3.18948800   -1.76688200
 H                  2.19851800   -3.63114000   -0.91982400
 H                  2.09190100   -2.62123800   -2.35676800
 Rh                 1.20855300   -0.01259100    1.69536800
 C                  1.39228500   -1.30643600   -0.03177700
 H                  0.90371700   -2.26198600    0.16864900
 C                  3.77979400   -1.95851200    0.57343200
 H                  3.34332400   -2.74955100    1.19834300
 H                  4.71877900   -2.33686000    0.15215200
 H                  4.03659000   -1.10754300    1.21485800
 C                 -2.32528900    2.93577900   -1.28773400
 C                 -2.21629300    1.29707900    0.51017400
 O                 -1.60674000    4.03320300   -1.54050900
 C                 -2.35236400    5.12815000   -2.07415300
 H                 -1.63849700    5.94127500   -2.20692500
 H                 -2.80538400    4.85282300   -3.03097200
 H                 -3.14696600    5.42129600   -1.38240900
 O                 -3.51058000    2.83841400   -1.49609100
 O                 -2.63567200    0.17811300    0.68253800
 O                 -2.28293300    2.29244100    1.39335300
 C                 -2.77412400    1.99282300    2.70481200
 H                 -3.28477600    1.02636000    2.70680400
 H                 -1.91203700    1.97614900    3.38126200
 H                 -3.46096100    2.79434300    2.98240600
 S                 -1.21587700   -2.05662100   -2.06022800
 O                 -1.69522700   -1.82114200   -3.43529700
 O                 -0.22472300   -3.10932300   -1.75630900
 C                 -2.64333300   -2.36443300   -1.02814800
 C                 -3.90827800   -2.02014900   -1.48848500
 C                 -2.44527900   -2.90672600    0.23678900
 C                 -4.99787000   -2.20105500   -0.64443700
 H                 -4.02280400   -1.62489200   -2.49524400
 C                 -3.53978900   -3.08190500    1.07186000
 H                 -1.44444600   -3.19661700    0.55167700
 C                 -4.81109200   -2.72072800    0.63319900
 H                 -5.99531600   -1.93409700   -0.98431900
 H                 -3.39910800   -3.49173300    2.06938200
 H                 -5.66614100   -2.85225800    1.29212300
 C                  3.44265800   -0.41448000   -1.34319900
 C                  3.21605200    0.92843000   -1.00139700
 C                  4.34079000   -0.66031800   -2.38652000
 C                  3.85195100    1.96008000   -1.69249200
 C                  4.97719000    0.36713600   -3.07318900
 H                  4.55294900   -1.68279400   -2.68390400
 C                  4.73144400    1.68931200   -2.73115400
 H                  3.64881000    2.99128300   -1.40513100
 H                  5.66414400    0.12650800   -3.88093200
 H                  5.21979000    2.50261400   -3.26178700
 C                  2.26293500    1.32862000    0.08440800
 H                  2.71380300    0.86457900    1.06012400
 H                  2.34327900    2.39296900    0.33460700
 C                 -0.45121200   -0.75335300    2.30234400
 O                 -1.34544300   -1.19101200    2.86556500
 C                  2.23415700   -0.93522400    3.19336300
 O                  2.82337100   -1.38387500    4.06040100
 Cl                 0.83855300    1.95852200    3.18120000
68
TSE1-E2H
 C                 -0.74284800   -0.43382600   -1.43376800
 C                  0.46020000   -0.27820300   -0.83104100
 C                  0.82108800    1.04857700   -0.30049500
 C                 -1.63181500    0.74018200   -1.74040800
 H                 -1.32403200    1.20550400   -2.68632800
 H                 -2.66874200    0.41128100   -1.87512800
 C                 -1.59381900    1.80232800   -0.62549400
 C                 -0.14902100    2.20125300   -0.31081600
 H                  0.18290400    2.88618700   -1.10288100
 H                 -0.08928300    2.74592600    0.64126400
 C                  2.73817800   -1.56937700   -0.91826300
 C                  2.38949600   -2.31388100   -2.22595300
 H                  3.29720400   -2.62296600   -2.75361700
 H                  1.79142800   -3.20319300   -2.01386600
 H                  1.80456800   -1.67836100   -2.90101600
 Rh                 1.39349600   -0.06755500    1.56482000
 C                  1.39947300   -1.27141400   -0.22930300
 H                  0.90831500   -2.22682100   -0.02517000
 C                  3.54052800   -2.52707800   -0.02433000
 H                  2.90678200   -3.35899100    0.30952700
 H                  4.38847900   -2.95465100   -0.57011200
 H                  3.94260900   -2.01729200    0.85811500
 C                 -2.39228000    3.01824600   -1.09970700
 C                 -2.36818000    1.32519200    0.60338200
 O                 -1.78883400    3.63753400   -2.12163500
 C                 -2.50115600    4.75480500   -2.65514200
 H                 -1.89244400    5.13586900   -3.47522100
 H                 -3.48429200    4.44215600   -3.01825000
 H                 -2.63870900    5.52262600   -1.88840900
 O                 -3.45427800    3.35978300   -0.63960300
 O                 -3.17785500    0.43156400    0.59790200
 O                 -2.06374100    2.07381100    1.66363600
 C                 -2.92237000    1.94292100    2.79506200
 H                 -3.16395100    0.89398200    2.98063200
 H                 -2.38179600    2.37384400    3.63796100
 H                 -3.84789300    2.49613700    2.60267600
 S                 -1.40755700   -2.00826600   -1.97929400
 O                 -1.90220700   -1.79160600   -3.35211400
 O                 -0.45646900   -3.09367300   -1.66300200
 C                 -2.82257900   -2.24398700   -0.91279600
 C                 -4.10009100   -1.98449700   -1.39065500
 C                 -2.59825800   -2.69459700    0.38375900
 C                 -5.17906100   -2.15528800   -0.53079300
 H                 -4.23069200   -1.66284300   -2.42140500
 C                 -3.68183800   -2.85654300    1.23492900
 H                 -1.58472800   -2.93172100    0.70412200
 C                 -4.96820800   -2.58056300    0.77738000
 H                 -6.18806100   -1.95627800   -0.88287700
 H                 -3.52367700   -3.19800900    2.25516300
 H                 -5.81602800   -2.70569900    1.44667000
 C                  3.61742900   -0.37240900   -1.25890600
 C                  3.36339900    0.94144700   -0.83542100
 C                  4.79200700   -0.59299900   -1.98736100
 C                  4.27024800    1.96897400   -1.13586900
 C                  5.67630900    0.42925000   -2.30049000
 H                  5.03211700   -1.60131300   -2.31643300
 C                  5.41478600    1.72642200   -1.87487500
 H                  4.05761700    2.97614700   -0.78079400
 H                  6.57519900    0.20734100   -2.87057800
 H                  6.10032200    2.53765500   -2.10517500
 C                  2.17636100    1.37355800   -0.07201900
 H                  2.86112200    0.45751700    1.32928800
 H                  2.30032400    2.35824900    0.38862600
 C                 -0.48804700   -0.60791600    2.24777500
 O                 -1.37513100   -0.87899000    2.91068000
 C                  2.25916100   -1.26765100    2.80283500
 O                  2.83328900   -1.94861600    3.52031300
 Cl                 1.11213000    1.83434800    3.14990000
68
E2H
 C                 -0.78745500   -0.25901100   -1.47549500
 C                  0.42810800   -0.15308100   -0.88768000
 C                  0.79882200    1.12602800   -0.26034900
 C                 -1.68333000    0.93440800   -1.66304100
 H                 -1.37849400    1.48816900   -2.56167700
 H                 -2.71995800    0.61837500   -1.82376500
 C                 -1.64591800    1.88834300   -0.45384900
 C                 -0.20192500    2.24129800   -0.08059700
 H                  0.12086600    3.05128900   -0.74656200
 H                 -0.14447500    2.62931700    0.94523600
 C                  2.70087800   -1.39566100   -1.19844400
 C                  2.32595400   -1.79643200   -2.64213200
 H                  3.22518900   -2.01590600   -3.22741500
 H                  1.68102800   -2.67916500   -2.64385900
 H                  1.78652900   -0.98626900   -3.14772200
 Rh                 1.46518500   -0.27755500    1.50821900
 C                  1.38308500   -1.20455600   -0.43378400
 H                  0.89798000   -2.18010000   -0.35538200
 C                  3.44614900   -2.57199700   -0.54959400
 H                  2.76947200   -3.42810900   -0.43158700
 H                  4.28733000   -2.90426000   -1.16627900
 H                  3.84548900   -2.30307700    0.43487700
 C                 -2.43743300    3.13897100   -0.84357700
 C                 -2.44564100    1.30055700    0.70947600
 O                 -1.77322500    3.89924100   -1.72205000
 C                 -2.48542900    5.04882500   -2.18282300
 H                 -1.81763400    5.55702200   -2.87855100
 H                 -3.40955400    4.74940900   -2.68550000
 H                 -2.73915500    5.70298100   -1.34395600
 O                 -3.55147800    3.38424900   -0.45047800
 O                 -3.21282600    0.37578400    0.61368700
 O                 -2.19312300    1.98124200    1.82978500
 C                 -2.98240900    1.67782000    2.98015300
 H                 -3.41773100    0.67974700    2.89269900
 H                 -2.31515200    1.74033000    3.84162900
 H                 -3.77931500    2.42288900    3.06089800
 S                 -1.46007500   -1.78469000   -2.14749600
 O                 -2.02735600   -1.43386200   -3.46314700
 O                 -0.48149200   -2.88157800   -1.99825700
 C                 -2.81394000   -2.15575500   -1.03946800
 C                 -4.11806400   -1.89717400   -1.43873800
 C                 -2.52069200   -2.70767500    0.20387300
 C                 -5.15430200   -2.18021700   -0.55644900
 H                 -4.30338300   -1.48829900   -2.42914200
 C                 -3.56183000   -2.97457500    1.08154400
 H                 -1.48887300   -2.93483900    0.46935500
 C                 -4.87484100   -2.70620300    0.70105500
 H                 -6.18276100   -1.98538700   -0.84942300
 H                 -3.34944800   -3.39176300    2.06323600
 H                 -5.68885800   -2.91642900    1.39075400
 C                  3.63030800   -0.19124500   -1.26536000
 C                  3.36828800    1.05170900   -0.66241100
 C                  4.85207400   -0.33861700   -1.92997300
 C                  4.33694800    2.06808100   -0.71132300
 C                  5.79444200    0.67806700   -1.99497000
 H                  5.08344700   -1.28868400   -2.40681000
 C                  5.53921300    1.89528700   -1.37435200
 H                  4.12429600    3.01527000   -0.21836700
 H                  6.73217600    0.51215500   -2.51969300
 H                  6.26954000    2.69959800   -1.40202000
 C                  2.12484900    1.44144800    0.01837000
 H                  3.00002800   -0.05145100    1.44313200
 H                  2.23416000    2.36059300    0.60029700
 C                 -0.52196200   -0.67771600    2.14419900
 O                 -1.36231100   -0.99011800    2.84793200
 C                  2.11318000   -1.76912700    2.47183600
 O                  2.56725200   -2.65822200    3.03266100
 Cl                 1.33758100    1.40511300    3.33341300
68
TSE2-E3H
 C                 -0.86573600   -0.34887400   -1.42940000
 C                  0.37586000   -0.08552000   -0.94333300
 C                  0.74424400    1.30674700   -0.66519700
 C                 -1.88427100    0.72239500   -1.68233300
 H                 -1.77729600    1.10691400   -2.70793100
 H                 -2.90036000    0.31841700   -1.61833000
 C                 -1.75831400    1.88130800   -0.69066200
 C                 -0.31669200    2.38685500   -0.64334500
 H                 -0.16212000    3.02456100   -1.52377900
 H                 -0.16394000    3.03019200    0.23301200
 C                  2.68582100   -1.21494300   -1.29567800
 C                  2.30021600   -1.21970800   -2.79602700
 H                  3.18958000   -1.43127400   -3.40129500
 H                  1.54340900   -1.98628500   -2.99467900
 H                  1.90454400   -0.24633600   -3.10916100
 Rh                 1.39818800   -0.23897000    1.48436400
 C                  1.37873900   -1.08040800   -0.49326800
 H                  0.92610700   -2.06721300   -0.41431600
 C                  3.27443200   -2.59402800   -0.96838800
 H                  2.48366100   -3.35101800   -1.02094500
 H                  4.03773800   -2.89463300   -1.69281500
 H                  3.73038500   -2.62640900    0.02791000
 C                 -2.76483200    2.95410500   -1.10126900
 C                 -2.21394800    1.42871400    0.69792600
 O                 -2.23178100    4.17262900   -1.20965600
 C                 -3.15885900    5.20414000   -1.54937500
 H                 -2.57969000    6.12679100   -1.59139000
 H                 -3.62654300    4.99767700   -2.51636500
 H                 -3.94230600    5.27616100   -0.78961100
 O                 -3.93005100    2.70409800   -1.29604000
 O                 -2.47867900    0.28956200    1.00185300
 O                 -2.27694700    2.47083500    1.52278100
 C                 -2.55472900    2.17677200    2.89825600
 H                 -3.33334000    1.41389100    2.97659900
 H                 -1.62857400    1.83296200    3.37525000
 H                 -2.88287300    3.11552900    3.34517600
 S                 -1.42294000   -1.96228400   -2.00994200
 O                 -2.08814000   -1.69174200   -3.29821800
 O                 -0.33817400   -2.96359600   -1.91297800
 C                 -2.68101800   -2.43069500   -0.83021400
 C                 -4.01374300   -2.15031300   -1.10891900
 C                 -2.29168500   -3.05187800    0.35182300
 C                 -4.97719800   -2.47833800   -0.16169300
 H                 -4.27990500   -1.69596800   -2.06046500
 C                 -3.26321300   -3.37440700    1.29002500
 H                 -1.24192700   -3.28783400    0.52050700
 C                 -4.60039600   -3.07997900    1.03527000
 H                 -6.02438300   -2.26485900   -0.36005300
 H                 -2.97761500   -3.85399200    2.22305600
 H                 -5.35698100   -3.32925700    1.77539800
 C                  3.70807300   -0.10218400   -1.12320100
 C                  3.36274900    1.23327100   -0.80561000
 C                  5.05459700   -0.38135200   -1.36368600
 C                  4.38355700    2.19868100   -0.71811900
 C                  6.04757600    0.58846000   -1.28635400
 H                  5.34887800   -1.39529900   -1.61787500
 C                  5.71172200    1.89430100   -0.95597000
 H                  4.10835700    3.21791900   -0.45244800
 H                  7.08221400    0.31553200   -1.47963400
 H                  6.47338600    2.66562000   -0.87940100
 C                  2.02922500    1.76195100   -0.54730500
 H                  2.83925900    0.30595300    1.37053500
 H                  2.06894000    2.82215800   -0.28249200
 C                 -0.51792700   -0.95962400    2.22994900
 O                 -1.21350700   -1.35177000    3.04161300
 C                  2.32695300   -1.67344700    2.13249000
 O                  2.93508200   -2.53999600    2.58339900
 Cl                 0.99060800    1.60106500    3.04163800
68
E3H
 C                  1.08700300    0.30340200   -1.37908500
 C                  0.03571100   -0.46379000   -0.95448300
 C                  0.27052200   -1.87395300   -0.64140200
 C                  2.50815100   -0.17069300   -1.40138000
 H                  2.77344500   -0.52251500   -2.41062100
 H                  3.19543800    0.65603200   -1.19736200
 C                  2.72961400   -1.29440600   -0.39734900
 C                  1.69469500   -2.38366300   -0.64357600
 H                  1.92182600   -2.82984200   -1.62329900
 H                  1.80426000   -3.18524800    0.09382300
 C                 -2.46849000   -0.59081700   -1.62330300
 C                 -1.91882800   -1.00702300   -3.01195600
 H                 -2.74676100   -1.40291700   -3.61151500
 H                 -1.48804900   -0.14111300   -3.52841400
 H                 -1.15554300   -1.78700800   -2.93795600
 Rh                -1.62070800    0.44037100    1.26914100
 C                 -1.32470800    0.11518500   -0.87480800
 H                 -1.29589600    1.14086700   -1.22786700
 C                 -3.56154200    0.44698200   -1.89635600
 H                 -3.11195800    1.35279900   -2.32265100
 H                 -4.28290900    0.07427500   -2.63169800
 H                 -4.12037500    0.72454000   -0.99604200
 C                  4.17325300   -1.76938400   -0.52905200
 C                  2.64339300   -0.72801400    1.02178700
 O                  4.28023500   -3.07717700   -0.77588700
 C                  5.62045200   -3.55874600   -0.87912600
 H                  5.54167000   -4.62659700   -1.08387600
 H                  6.15067300   -3.04858800   -1.68842700
 H                  6.16040400   -3.38549300    0.05623300
 O                  5.11495400   -1.02230200   -0.41267700
 O                  2.49647000    0.43991900    1.29379200
 O                  2.80373100   -1.69803100    1.91920000
 C                  2.74563600   -1.28376500    3.28828200
 H                  1.73264800   -0.94079500    3.52288400
 H                  2.99166500   -2.16748300    3.87720300
 H                  3.46597900   -0.48188500    3.47271500
 S                  0.92105400    1.94109700   -2.17112300
 O                  2.23291000    2.18865200   -2.79431500
 O                 -0.31404800    1.98022800   -2.98522800
 C                  0.72679800    3.14500200   -0.85567300
 C                  1.83107500    3.45454200   -0.06529700
 C                 -0.48837600    3.80699000   -0.71014400
 C                  1.70201400    4.44095300    0.90419200
 H                  2.77231200    2.92903600   -0.20495000
 C                 -0.60452700    4.79212900    0.26647400
 H                 -1.32058700    3.56217600   -1.36826100
 C                  0.48890800    5.10734400    1.06823300
 H                  2.55086400    4.68904600    1.53570800
 H                 -1.54990000    5.31459300    0.39358100
 H                  0.39615800    5.88018600    1.82751500
 C                 -3.00241900   -1.83008700   -0.92285200
 C                 -2.13891300   -2.81525700   -0.38967400
 C                 -4.37954000   -2.04637100   -0.83392400
 C                 -2.70386000   -3.95002900    0.21681800
 C                 -4.91713800   -3.17310600   -0.22208400
 H                 -5.06676100   -1.31290200   -1.24421100
 C                 -4.07170100   -4.13383100    0.31596600
 H                 -2.03011600   -4.69664800    0.63412700
 H                 -5.99656100   -3.29429600   -0.17121800
 H                 -4.47202500   -5.01940500    0.80277100
 C                 -0.68436700   -2.80258300   -0.40480700
 H                 -2.86476200   -0.45413400    1.05045100
 H                 -0.27647000   -3.78425400   -0.15217100
 C                 -2.68386300    1.88956200    0.78505900
 O                 -3.37652300    2.78521400    0.57595900
 Cl                -0.76295200   -1.35466900    2.54974400
 C                  0.04180500    1.57816900    2.09357900
 O                  0.68501700    2.11402700    2.86292400
68
TSE3-product2H
 C                 -0.78773000   -0.00918600   -1.40580000
 C                  0.47562100    0.31285000   -0.99002400
 C                  0.79259100    1.71522200   -0.71525000
 C                 -1.90733700    0.98571400   -1.47551000
 H                 -1.97240300    1.41241600   -2.48767900
 H                 -2.87180500    0.50125000   -1.28751000
 C                 -1.71126100    2.10200600   -0.45882900
 C                 -0.33701600    2.72290500   -0.68106100
 H                 -0.37910400    3.26010100   -1.63997500
 H                 -0.13795300    3.47875300    0.08668900
 C                  2.87136200   -0.57113200   -1.53723700
 C                  2.56960100   -0.08675800   -2.97365700
 H                  3.49470600   -0.09921100   -3.56129500
 H                  1.84298700   -0.75564900   -3.45434000
 H                  2.16891200    0.93145300   -2.99134000
 Rh                 1.18979200   -1.19679000    1.31951800
 C                  1.50999200   -0.73446100   -0.84806000
 H                  1.10344100   -1.67326200   -1.20247500
 C                  3.47650000   -1.97270600   -1.66841300
 H                  2.73976900   -2.65298100   -2.11297400
 H                  4.34936400   -1.96971300   -2.32981300
 H                  3.78853600   -2.38486000   -0.70049800
 C                 -2.86329700    3.08976300   -0.61546500
 C                 -1.87202200    1.53907900    0.95997300
 O                 -2.46180200    4.35419700   -0.76461900
 C                 -3.51711800    5.30757700   -0.88445400
 H                 -3.03483700    6.27795500   -1.00503000
 H                 -4.14428100    5.07862200   -1.75084800
 H                 -4.14331500    5.29806000    0.01239300
 O                 -4.02118600    2.74543100   -0.59666500
 O                 -2.06882000    0.37827700    1.22959700
 O                 -1.81150200    2.52969300    1.84854400
 C                 -1.95683700    2.15409000    3.22108700
 H                 -1.04389100    1.65188100    3.55605300
 H                 -2.10361100    3.08428200    3.77074600
 H                 -2.81732600    1.49085600    3.34629600
 S                 -1.34808600   -1.58254100   -2.12113900
 O                 -2.01771200   -1.17926400   -3.37256800
 O                 -0.28741200   -2.61502300   -2.14478700
 C                 -2.61497500   -2.14541000   -0.98633500
 C                 -3.94493600   -1.84503300   -1.25902000
 C                 -2.24567900   -2.87592700    0.13768400
 C                 -4.92299400   -2.25755300   -0.36074400
 H                 -4.19704500   -1.30638700   -2.16975200
 C                 -3.23046000   -3.28193900    1.02813200
 H                 -1.20076600   -3.13240900    0.29762500
 C                 -4.56443100   -2.96491500    0.78234200
 H                 -5.96692200   -2.02685300   -0.55647900
 H                 -2.95873800   -3.85211300    1.91340600
 H                 -5.33191500   -3.28251600    1.48403800
 C                  3.81424700    0.40625700   -0.85889000
 C                  3.37875000    1.68030200   -0.42474000
 C                  5.16166800    0.08087300   -0.68968400
 C                  4.32075300    2.55724200    0.14034300
 C                  6.07401800    0.95915800   -0.11547700
 H                  5.52502100   -0.88955400   -1.01309600
 C                  5.65101200    2.21237100    0.30381300
 H                  3.97677500    3.53500200    0.47370400
 H                  7.11285800    0.65835700   -0.00274900
 H                  6.34789000    2.91466400    0.75405900
 C                  2.02773500    2.21753400   -0.49133900
 H                  2.59988000   -0.83593000    0.75516500
 H                  2.01786600    3.28621900   -0.26373100
 C                  1.42107400   -2.98406900    0.82056900
 O                  1.60378800   -4.08856800    0.55676800
 Cl                 1.28059300    0.91275100    2.44702000
 C                 -0.43236500   -1.47958500    2.62691500
 O                 -1.22588400   -1.54282000    3.43807700
62
product2
 C                  0.69263900    0.46215600   -0.88251200
 C                 -0.41330400   -0.15450900   -0.39781700
 C                 -0.37336200   -1.58430500   -0.11060800
 C                  2.03042600   -0.20029800   -1.04337100
 H                  2.18066000   -0.53132600   -2.08001600
 H                  2.83178900    0.51609000   -0.83507600
 C                  2.14511400   -1.40715600   -0.11036200
 C                  0.92963500   -2.30768600   -0.34224000
 H                  0.97815100   -2.64584100   -1.38737700
 H                  0.98531500   -3.20253000    0.28778400
 C                 -2.93308600    0.12491000   -0.87201300
 C                 -2.57883600   -0.34094200   -2.29161800
 H                 -3.50074400   -0.52786500   -2.85597400
 H                 -1.99855300    0.43402200   -2.80766600
 H                 -1.99616200   -1.26863500   -2.29417900
 C                 -1.68113400    0.57096500   -0.07691500
 H                 -1.54487700    1.64153700   -0.22509700
 C                 -3.81673700    1.36791800   -1.00378400
 H                 -3.24573300    2.15073200   -1.51804100
 H                 -4.71649600    1.17678500   -1.60004500
 H                 -4.12597100    1.75123700   -0.02229100
 C                  3.43851500   -2.15957200   -0.39059500
 C                  2.25789000   -0.93737300    1.33900200
 O                  3.44077900   -2.68598700   -1.62195600
 C                  4.63253000   -3.38916800   -1.97192400
 H                  4.47360900   -3.76944200   -2.98122500
 H                  5.49523900   -2.71709100   -1.94593800
 H                  4.81058200   -4.21170500   -1.27324900
 O                  4.35583000   -2.26686000    0.38706400
 O                  2.63962600    0.15454800    1.68449300
 O                  1.91184700   -1.90670500    2.19021900
 C                  2.11128000   -1.59503700    3.56679800
 H                  1.51311200   -0.72576400    3.85580000
 H                  1.79825400   -2.47721900    4.12602200
 H                  3.16665200   -1.37643200    3.75495500
 S                  0.66565900    2.17723000   -1.46802400
 O                  1.99525800    2.40891600   -2.06355000
 O                 -0.56199000    2.40693900   -2.26246400
 C                  0.54583800    3.20244800    0.00374600
 C                  1.52162200    3.08737500    0.98958700
 C                 -0.48407000    4.13203800    0.09325600
 C                  1.44634900    3.91981400    2.09979300
 H                  2.31253000    2.34475700    0.90610100
 C                 -0.53978100    4.96691900    1.20425800
 H                 -1.22151500    4.19114700   -0.70411600
 C                  0.42220600    4.85846100    2.20408400
 H                  2.19366600    3.83540800    2.88469000
 H                 -1.33570800    5.70274400    1.28903800
 H                  0.37388700    5.51005300    3.07358900
 C                 -3.61654000   -1.00629400   -0.11725400
 C                 -2.87484700   -2.09514900    0.40889800
 C                 -5.00072500   -1.01464000    0.05656300
 C                 -3.56802900   -3.12333900    1.07297500
 C                 -5.66380800   -2.03619500    0.72854100
 H                 -5.59232900   -0.19423700   -0.33885800
 C                 -4.94107100   -3.10201100    1.24668100
 H                 -2.99317700   -3.96281100    1.46230300
 H                 -6.74474000   -1.99422800    0.84113800
 H                 -5.44040700   -3.91208800    1.77242700
 C                 -1.43785200   -2.32785600    0.27816700
 H                 -1.18194600   -3.36567000    0.50828200
 H                 -1.88160600    0.43703000    0.99693900
68
TSD3-F1H
 C                 -0.51963300   -0.13639600   -0.70900300
 C                  0.43518000    0.37934700    0.27509500
 C                  0.81925900   -0.77458900    1.10274400
 C                 -1.76348200   -0.83767400   -0.20290700
 H                 -2.63444900   -0.20414800   -0.41305300
 H                 -1.90744500   -1.77894000   -0.74082400
 C                 -1.70116900   -1.07070200    1.31234700
 C                 -0.31270900   -1.52099200    1.78529600
 H                 -0.25070200   -1.35341400    2.87114200
 C                  1.93857100    2.20830700    1.24932800
 C                  1.22700100    2.22817400    2.61568600
 H                  1.89473300    2.64637900    3.37915600
 H                  0.33207100    2.86099100    2.54518100
 H                  0.89456500    1.24274700    2.95102500
 Rh                 1.14163800   -1.40504900   -0.97159900
 C                  1.04162000    1.60698900    0.20129700
 H                  0.85457400    2.20935000   -0.68414700
 C                  2.16019500    3.67233200    0.85839300
 H                  1.18999300    4.18330900    0.82561800
 H                  2.78656200    4.19541700    1.59004000
 H                  2.61992400    3.76988300   -0.13198400
 C                  1.02942500   -1.88619000   -2.91807900
 O                  0.93822700   -2.27869500   -3.98576300
 Cl                 0.03022700   -3.51772700   -0.68643200
 C                 -2.09558900    0.23317400    2.01826800
 C                 -2.73711000   -2.11777200    1.71712100
 O                 -2.18515200    0.04337900    3.34326800
 C                 -2.56481100    1.19224400    4.09638400
 H                 -2.64527700    0.86168600    5.13214800
 H                 -1.80859100    1.97866400    4.00496100
 H                 -3.52158200    1.58601500    3.74082400
 O                 -2.30309800    1.29628800    1.48459200
 O                 -2.51838600   -3.13611500    2.31781900
 O                 -3.95981200   -1.72945300    1.31548900
 C                 -5.01365100   -2.63101900    1.64878700
 H                 -5.07363700   -2.76612100    2.73290500
 H                 -5.93037500   -2.18010200    1.26741300
 H                 -4.84536500   -3.60709300    1.18443100
 S                 -0.87036200    0.74347900   -2.28999600
 O                  0.32209600    1.50533300   -2.70919400
 O                 -1.46783900   -0.28658800   -3.15942600
 C                 -2.16673400    1.91552400   -1.87476100
 C                 -1.83552700    3.15582900   -1.33870100
 C                 -3.48787300    1.55202100   -2.11664000
 C                 -2.85618300    4.04065200   -1.01701900
 H                 -0.79436500    3.42973600   -1.18485200
 C                 -4.50037600    2.44578100   -1.78843700
 H                 -3.70293500    0.58604700   -2.56749900
 C                 -4.18399300    3.68263100   -1.23488300
 H                 -2.61534700    5.01441200   -0.59851100
 H                 -5.53765000    2.17764800   -1.97173000
 H                 -4.97908200    4.37863000   -0.97832900
 C                  3.24956800    1.40367200    1.27538600
 C                  3.26942100    0.02081700    1.57169800
 C                  4.46043600    2.01947600    0.94425500
 C                  4.49015600   -0.66210700    1.54774300
 C                  5.66246900    1.32155400    0.91682900
 H                  4.48235200    3.07657600    0.69936800
 C                  5.68250200   -0.03058200    1.22495500
 H                  4.48986900   -1.72617000    1.78162300
 H                  6.58000800    1.84298300    0.65485900
 H                  6.61289200   -0.59252200    1.20722300
 H                 -0.22221100   -2.60283900    1.64312800
 C                  2.05677500   -0.77074300    1.97710200
 H                  2.35161100   -1.82453100    2.08781500
 H                  1.76661400   -0.46823000    2.99865000
 C                  3.08020100   -0.47819300   -1.25082700
 O                  3.98244000   -0.01075600   -1.77179600
68
F1H
 C                 -0.49784000   -0.08347700   -0.58385200
 C                  0.89302800    0.45149400   -0.61925600
 C                  1.04086500    0.74423500    0.83132900
 C                 -1.57329600    0.92015500   -0.21546600
 H                 -2.17395400    1.16038300   -1.10363300
 H                 -2.27294900    0.52379600    0.52988200
 C                 -0.95029400    2.22813000    0.28336200
 C                  0.24218900    1.98258400    1.22574300
 H                  0.90868600    2.85336400    1.17726600
 C                  3.28755700    0.62958800   -1.45819200
 C                  3.60238700    2.10351300   -1.14444200
 H                  4.66887900    2.22067000   -0.91314300
 H                  3.37884000    2.71801100   -2.02588100
 H                  3.01816400    2.51714600   -0.31923500
 Rh                -0.11555300   -1.03929400    1.26396700
 C                  1.79660000    0.37579400   -1.60508700
 H                  1.46027100    0.01472100   -2.57783400
 C                  3.91234000    0.34740700   -2.82874000
 H                  3.46091500    1.01854800   -3.56881700
 H                  4.99352000    0.53022300   -2.82786700
 H                  3.72688000   -0.67972100   -3.16308500
 C                 -1.45654300   -2.57993000    1.76067700
 O                 -2.21065100   -3.32515100    2.17633200
 Cl                -1.12829900   -0.10229600    3.23246600
 C                 -0.59199700    3.05696900   -0.96224100
 C                 -2.02889700    3.02659800    1.01201400
 O                  0.57446600    3.69999700   -0.87488500
 C                  0.91618200    4.46136400   -2.03091900
 H                  1.87966600    4.92479200   -1.81353900
 H                  0.99097600    3.80621000   -2.90541800
 H                  0.15751900    5.22422800   -2.22754600
 O                 -1.33070600    3.14145500   -1.91428300
 O                 -3.14865500    2.64566000    1.23889900
 O                 -1.55313000    4.22495500    1.37551500
 C                 -2.47398900    5.04487900    2.09444600
 H                 -2.80448000    4.53905500    3.00618200
 H                 -1.93507800    5.96075600    2.33830000
 H                 -3.35068300    5.26748700    1.47899800
 S                 -0.95816100   -1.13165200   -2.01762200
 O                 -1.06757100   -0.16701800   -3.13065700
 O                 -0.04166500   -2.28594300   -2.08356000
 C                 -2.59287700   -1.76206200   -1.65721800
 C                 -3.71231900   -1.00339100   -1.99019100
 C                 -2.70623900   -3.02714600   -1.08794800
 C                 -4.97249000   -1.51098800   -1.69766800
 H                 -3.59055500   -0.04474500   -2.48868700
 C                 -3.97236000   -3.52133600   -0.79752100
 H                 -1.80961900   -3.61563600   -0.90584400
 C                 -5.09944200   -2.75957600   -1.09359700
 H                 -5.85787500   -0.93214700   -1.94667000
 H                 -4.07814800   -4.50276800   -0.34194300
 H                 -6.08828500   -3.14864700   -0.86334600
 C                  3.83540200   -0.32009300   -0.37159900
 C                  3.39748800   -0.27350700    0.97503000
 C                  4.77011000   -1.30396800   -0.70626000
 C                  3.91354000   -1.18470800    1.89966800
 C                  5.26908000   -2.20960200    0.22474600
 H                  5.13089900   -1.38073300   -1.72689600
 C                  4.84054400   -2.15391600    1.54153600
 H                  3.56269700   -1.12812800    2.93030700
 H                  5.99320900   -2.95731700   -0.09043700
 H                  5.21938900   -2.85357400    2.28251800
 H                 -0.09676900    1.90663100    2.26373000
 C                  2.40219600    0.72758700    1.49354600
 H                  2.24911700    0.56504500    2.57061000
 H                  2.82524100    1.74332200    1.42503200
 C                  1.12301000   -2.20860900    0.41025300
 O                  1.83559400   -3.03710700    0.06833800
68
TSF1-F2H
 C                 -0.50954000   -0.09154700   -0.59777800
 C                  0.87284200    0.46619900   -0.63934000
 C                  1.05052500    0.75745300    0.80847000
 C                 -1.59192200    0.87196400   -0.15223300
 H                 -2.28017100    1.08342100   -0.98201000
 H                 -2.21777900    0.44866400    0.65030700
 C                 -0.98821200    2.19841800    0.31776700
 C                  0.22043100    1.96684000    1.24058900
 H                  0.86039500    2.85878400    1.21286400
 C                  3.25255900    0.66559000   -1.52138600
 C                  3.55509500    2.14447800   -1.21783600
 H                  4.62020400    2.27364600   -0.98691400
 H                  3.32537400    2.75092400   -2.10334200
 H                  2.96521800    2.55744500   -0.39652300
 Rh                -0.11090100   -1.01037300    1.25119800
 C                  1.76221600    0.39842100   -1.64028900
 H                  1.41156700    0.03706300   -2.60784400
 C                  3.85623400    0.38528400   -2.90164800
 H                  3.38658500    1.05010300   -3.63606800
 H                  4.93550900    0.57810500   -2.91900300
 H                  3.67479100   -0.64434800   -3.23022800
 C                 -1.48694000   -2.52770700    1.75624200
 O                 -2.21315900   -3.28409500    2.20018300
 Cl                -0.69606700   -0.25116000    3.46417500
 C                 -0.67455800    3.02905400   -0.93464200
 C                 -2.05770100    2.96509400    1.09092800
 O                  0.49291100    3.67389500   -0.88337200
 C                  0.80072700    4.43564200   -2.04873300
 H                  1.76399600    4.90943800   -1.85389500
 H                  0.86419600    3.77892200   -2.92310100
 H                  0.03006600    5.19008800   -2.23029500
 O                 -1.44622700    3.11184000   -1.86032800
 O                 -3.10518800    2.50673300    1.47070200
 O                 -1.65611200    4.22080800    1.32147100
 C                 -2.56722500    5.01571900    2.08092000
 H                 -2.73403700    4.56947100    3.06556700
 H                 -2.10181000    5.99667500    2.17945300
 H                 -3.52780800    5.09637800    1.56386400
 S                 -0.97898800   -1.11757400   -2.04001800
 O                 -1.11339100   -0.14716000   -3.14505600
 O                 -0.05504900   -2.26424200   -2.12429800
 C                 -2.60515000   -1.76043400   -1.66333700
 C                 -3.73212100   -1.01414600   -1.99861200
 C                 -2.70536900   -3.02241000   -1.08493900
 C                 -4.98718900   -1.53085700   -1.69965800
 H                 -3.61775900   -0.05898700   -2.50615700
 C                 -3.96639000   -3.52580600   -0.78780800
 H                 -1.80282600   -3.60171400   -0.90192200
 C                 -5.10113100   -2.77637600   -1.08665800
 H                 -5.87852900   -0.96240000   -1.95148600
 H                 -4.06260200   -4.50528000   -0.32599100
 H                 -6.08583700   -3.17327200   -0.85209300
 C                  3.82543400   -0.27912700   -0.44291200
 C                  3.41379700   -0.22731900    0.91111900
 C                  4.75640700   -1.26179800   -0.79191100
 C                  3.94572200   -1.13476400    1.83026100
 C                  5.27391400   -2.16220100    0.13401200
 H                  5.09904000   -1.34122600   -1.81861900
 C                  4.86728800   -2.10378100    1.45789000
 H                  3.60942900   -1.07687300    2.86558000
 H                  5.99432600   -2.90938600   -0.19086400
 H                  5.25910600   -2.80174200    2.19371500
 H                 -0.10830700    1.84778900    2.27950100
 C                  2.42362100    0.77198700    1.43973700
 H                  2.29230400    0.62064400    2.52048000
 H                  2.83281300    1.79112800    1.34830100
 C                  1.11571600   -2.18701600    0.41510600
 O                  1.82941200   -3.01113800    0.06347300
68
F2H
 C                 -0.62349700   -0.05737300   -0.75618200
 C                  0.82913500    0.30806900   -0.83976600
 C                  1.10072000    0.68784400    0.55956900
 C                 -1.52723700    1.16620300   -0.72163100
 H                 -1.71493300    1.51874900   -1.74640900
 H                 -2.49285200    0.93745400   -0.25356500
 C                 -0.83717100    2.28640300    0.07251500
 C                  0.07973500    1.63885400    1.12681300
 H                  0.53862000    2.34697000    1.82818000
 C                  3.20411500    0.16882900   -1.80539300
 C                  3.68748000    1.62725100   -1.73136700
 H                  4.78397700    1.65909600   -1.70501400
 H                  3.34961400    2.17049600   -2.62361600
 H                  3.30658200    2.16541000   -0.86105900
 Rh                -0.31620800   -0.69585400    1.25367900
 C                  1.68860300    0.07951300   -1.84373800
 H                  1.25988300   -0.27547100   -2.78208300
 C                  3.69647500   -0.36840700   -3.15410800
 H                  3.27219200    0.24412700   -3.95830600
 H                  4.78817100   -0.31533600   -3.23675000
 H                  3.37760300   -1.40277000   -3.32574700
 C                 -2.09717000   -1.49558100    1.91658600
 O                 -3.02509600   -1.93629000    2.40972800
 Cl                 0.48535200   -0.88020100    3.58796800
 C                 -0.08454300    3.23242300   -0.86163400
 C                 -1.87949900    3.09641500    0.84527700
 O                  1.08401400    3.63659600   -0.34934000
 C                  1.75728600    4.62802900   -1.12646500
 H                  2.70523000    4.81747600   -0.62117700
 H                  1.92751500    4.26676000   -2.14479100
 H                  1.15580700    5.54096500   -1.17129500
 O                 -0.53009000    3.61194400   -1.91480500
 O                 -2.89102900    2.62966300    1.30758600
 O                 -1.48248900    4.35850700    1.02063200
 C                 -2.36265800    5.17097200    1.80204200
 H                 -2.49498700    4.73993300    2.79834200
 H                 -1.88889200    6.15029600    1.86667400
 H                 -3.33973400    5.24798900    1.31716100
 S                 -1.14722600   -1.27792600   -1.99329200
 O                 -1.20552200   -0.55698700   -3.28427500
 O                 -0.32082700   -2.49158500   -1.83606700
 C                 -2.82761500   -1.70873100   -1.54076700
 C                 -3.87974100   -0.91178700   -1.98408700
 C                 -3.04805600   -2.86915000   -0.80534300
 C                 -5.17906900   -1.26653600   -1.64104700
 H                 -3.67544200   -0.04299000   -2.60523500
 C                 -4.35264700   -3.21629700   -0.47310500
 H                 -2.20172400   -3.48999800   -0.51836100
 C                 -5.41207100   -2.41137600   -0.88233600
 H                 -6.01272000   -0.65392500   -1.97441800
 H                 -4.54245800   -4.11710400    0.10488000
 H                 -6.43076100   -2.68455800   -0.61794700
 C                  3.73145600   -0.66749200   -0.62363800
 C                  3.37924700   -0.39727500    0.71917700
 C                  4.56589800   -1.76425200   -0.86005800
 C                  3.85247900   -1.22639400    1.73929400
 C                  5.04120700   -2.57391500    0.16618800
 H                  4.85769200   -2.01177200   -1.87564900
 C                  4.68143600   -2.30893300    1.47789400
 H                  3.53066500   -1.02307400    2.76010900
 H                  5.68500600   -3.41760000   -0.07188000
 H                  5.02976800   -2.94005900    2.29160200
 H                 -0.66858000    1.10635800    1.83563100
 C                  2.47917500    0.73193900    1.14587600
 H                  2.37242100    0.70728400    2.23887700
 H                  2.91952800    1.71395800    0.91132100
 C                  0.65443100   -2.28632700    0.80998000
 O                  1.24971300   -3.25091300    0.67640800
68
TSF2-F3H
 C                 -0.62902300   -0.15670800   -0.77335000
 C                  0.83116700    0.17901600   -0.93676000
 C                  1.15877300    0.83033800    0.34928000
 C                 -1.50270000    1.07230600   -0.95328100
 H                 -1.54929000    1.35420400   -2.01472900
 H                 -2.52567300    0.89192900   -0.60232900
 C                 -0.89958900    2.22167700   -0.12456200
 C                  0.13917300    1.67048100    0.84699000
 H                  0.36968500    2.26408600    1.73274200
 C                  3.18505900   -0.01087200   -1.92367700
 C                  3.57413300    1.47372500   -2.03786700
 H                  4.66609500    1.57949700   -2.01605800
 H                  3.20997000    1.87463700   -2.99257000
 H                  3.15087500    2.09665600   -1.24756900
 Rh                -0.32481500   -0.50066100    1.31715400
 C                  1.67632800   -0.18986100   -1.90839100
 H                  1.24958200   -0.70883100   -2.76701800
 C                  3.68309900   -0.67534700   -3.21190600
 H                  3.20404800   -0.18969500   -4.07014400
 H                  4.76748800   -0.56756500   -3.33106300
 H                  3.42614500   -1.73994800   -3.25210600
 C                 -1.87285100   -1.46912700    1.99975200
 O                 -2.77041000   -1.94278300    2.52382700
 Cl                 0.55924000   -0.35394100    3.62660100
 C                 -0.28407900    3.28087700   -1.04809400
 C                 -1.99043700    2.94311900    0.67628300
 O                  0.96278400    3.61312400   -0.70125500
 C                  1.55556000    4.63535900   -1.50577200
 H                  2.55445800    4.79603100   -1.09822100
 H                  1.61298600    4.31245400   -2.54935000
 H                  0.96290300    5.55278100   -1.45098500
 O                 -0.89102200    3.77328100   -1.96509000
 O                 -3.10809800    2.53686300    0.86519000
 O                 -1.50205400    4.07821000    1.18610700
 C                 -2.41178200    4.82422400    1.99957800
 H                 -2.70923700    4.23708500    2.87298500
 H                 -1.87280800    5.72037800    2.30643800
 H                 -3.30488700    5.08768500    1.42648300
 S                 -1.14807700   -1.54918600   -1.81270600
 O                 -1.12242400   -1.05298600   -3.20768400
 O                 -0.36785600   -2.73936100   -1.41544300
 C                 -2.86227200   -1.86429200   -1.39590200
 C                 -3.86214000   -1.12152000   -2.01971400
 C                 -3.16016400   -2.89993300   -0.51722400
 C                 -5.18917500   -1.39947900   -1.71714400
 H                 -3.59661800   -0.35550300   -2.74418600
 C                 -4.49180200   -3.16859800   -0.22210400
 H                 -2.35144100   -3.48908600   -0.08992600
 C                 -5.50043500   -2.41535500   -0.81604100
 H                 -5.98285700   -0.82865900   -2.19197600
 H                 -4.74070400   -3.96926600    0.46954100
 H                 -6.54091200   -2.62905600   -0.58326700
 C                  3.78613800   -0.66496100   -0.66520700
 C                  3.45560900   -0.24298200    0.64459100
 C                  4.67153000   -1.74004900   -0.78848100
 C                  4.00937200   -0.90298800    1.74458600
 C                  5.22030000   -2.38420100    0.31556000
 H                  4.95133700   -2.10056200   -1.77308700
 C                  4.88763000   -1.96754400    1.59450300
 H                  3.71857000   -0.57875500    2.74290000
 H                  5.90404500   -3.21644200    0.16492400
 H                  5.29838000   -2.46554600    2.46917300
 H                 -1.20306100    0.76517100    1.68541300
 C                  2.52978800    0.90225000    0.95402800
 H                  2.39913800    0.97470500    2.04274000
 H                  2.96998000    1.86223700    0.64112500
 C                  0.90132900   -2.16253800    1.04868700
 O                  1.52275800   -3.11372700    1.04548700
68
F3H
 C                 -0.62580000   -0.17275500   -0.77159600
 C                  0.83558400    0.16106800   -0.95697800
 C                  1.17757400    0.88263600    0.28547100
 C                 -1.49344700    1.05327500   -0.99133100
 H                 -1.50453000    1.32398500   -2.05713800
 H                 -2.52807800    0.87625800   -0.67524500
 C                 -0.92386600    2.20891000   -0.14184400
 C                  0.16819100    1.70271900    0.78597100
 H                  0.37771900    2.28231200    1.68511400
 C                  3.18684400   -0.03786600   -1.94941900
 C                  3.54018200    1.45132500   -2.11446000
 H                  4.62956200    1.58280500   -2.10412100
 H                  3.16118300    1.81252900   -3.07914200
 H                  3.10680900    2.09094100   -1.34259800
 Rh                -0.33862200   -0.45739800    1.33034200
 C                  1.68146700   -0.24702100   -1.91277700
 H                  1.25889900   -0.81416000   -2.74236200
 C                  3.68775500   -0.73439700   -3.21895200
 H                  3.18949100   -0.29091500   -4.08889600
 H                  4.76812200   -0.60574200   -3.35292800
 H                  3.45593000   -1.80554800   -3.21893000
 C                 -1.72747300   -1.60337300    1.99858200
 O                 -2.55056100   -2.19809800    2.52245900
 Cl                 0.54148600   -0.20913100    3.62555800
 C                 -0.39474100    3.31677400   -1.06342900
 C                 -2.03190800    2.86717200    0.68968300
 O                  0.89411800    3.60468400   -0.85742900
 C                  1.41147000    4.65070300   -1.68344200
 H                  2.45910000    4.76537600   -1.40254800
 H                  1.32359800    4.38157500   -2.73995300
 H                  0.86120200    5.57936300   -1.50817700
 O                 -1.09402900    3.86847600   -1.87531100
 O                 -3.15734300    2.45903900    0.81776700
 O                 -1.55329600    3.96245400    1.28851800
 C                 -2.48402000    4.65781000    2.12206400
 H                 -2.80949400    4.01563300    2.94521600
 H                 -1.95194900    5.52897300    2.50386800
 H                 -3.35868700    4.96374900    1.54156400
 S                 -1.13891800   -1.59539400   -1.77124500
 O                 -1.09407000   -1.14517500   -3.18168500
 O                 -0.36364500   -2.77239200   -1.32612600
 C                 -2.86078500   -1.89777000   -1.37259000
 C                 -3.84901300   -1.14927700   -2.00868100
 C                 -3.17725200   -2.93425600   -0.50156500
 C                 -5.18127200   -1.41751200   -1.72120800
 H                 -3.57201000   -0.38581300   -2.73148400
 C                 -4.51421600   -3.19405600   -0.22207100
 H                 -2.37943000   -3.53554600   -0.07211000
 C                 -5.51055000   -2.43149900   -0.82443400
 H                 -5.96503800   -0.84041900   -2.20478000
 H                 -4.77660300   -3.99666800    0.46236200
 H                 -6.55513900   -2.63745900   -0.60338600
 C                  3.81612200   -0.63597900   -0.67707500
 C                  3.48573900   -0.17838900    0.62045000
 C                  4.72729600   -1.69220200   -0.77074500
 C                  4.06278400   -0.78519900    1.73908300
 C                  5.29980300   -2.28340600    0.35100300
 H                  5.00820000   -2.07939800   -1.74497700
 C                  4.96551900   -1.83258600    1.61820500
 H                  3.76558400   -0.43537400    2.72732600
 H                  6.00357900   -3.10272200    0.22369700
 H                  5.39423700   -2.29130900    2.50562000
 H                 -1.45741300    0.57424800    1.68993800
 C                  2.54327100    0.95844900    0.89799500
 H                  2.40206600    1.05346000    1.98378500
 H                  2.97671100    1.91705200    0.57134900
 C                  1.04998500   -2.05997100    1.08013200
 O                  1.64136400   -3.02932500    1.10589800
68
TSF3-F4H
 C                 -0.53291600   -0.12098100   -0.58599900
 C                  0.90382800    0.26204900   -0.73835300
 C                  1.30627400    1.30404300    0.23648900
 C                 -1.44693300    1.08960900   -0.70274400
 H                 -1.48099400    1.33752700   -1.77424000
 H                 -2.46941700    0.85120800   -0.38770300
 C                 -0.98904700    2.33313300    0.09490800
 C                  0.41497400    2.23466900    0.61812100
 H                  0.70769100    2.98740100    1.34963800
 C                  3.17239500    0.20624900   -1.93237400
 C                  3.25893300    1.71854600   -2.20867000
 H                  4.30556600    1.99931800   -2.37861700
 H                  2.68692200    1.95971400   -3.11348800
 H                  2.86358600    2.34418900   -1.40542300
 Rh                -0.24883700   -0.88084300    1.36582500
 C                  1.74911100   -0.23624100   -1.66841200
 H                  1.39284900   -1.02978900   -2.32271100
 C                  3.61727700   -0.49033000   -3.22113400
 H                  2.95160400   -0.19305800   -4.03992000
 H                  4.63803800   -0.20481300   -3.50040900
 H                  3.56976000   -1.58207800   -3.13580000
 C                 -2.01956500   -1.28592600    1.61569900
 O                 -3.11121800   -1.48709200    1.91225100
 Cl                 1.19190800   -0.89455100    3.29374500
 C                 -1.15261300    3.51715500   -0.86353900
 C                 -1.95217300    2.59043800    1.26324400
 O                 -0.07099900    3.67363900   -1.63203800
 C                 -0.18766700    4.68123800   -2.63696800
 H                  0.75538200    4.66978400   -3.18418300
 H                 -1.02316600    4.45962900   -3.30739100
 H                 -0.35449300    5.66081200   -2.17953800
 O                 -2.16265800    4.16886300   -0.96279000
 O                 -2.90089600    1.90216600    1.55084000
 O                 -1.58195400    3.67695000    1.94129600
 C                 -2.41918800    4.01679600    3.04760400
 H                 -2.42459600    3.20813200    3.78388600
 H                 -1.99475800    4.92386600    3.47801000
 H                 -3.44267500    4.19573300    2.70693100
 S                 -1.08680200   -1.37119900   -1.84193300
 O                 -1.21898100   -0.63658600   -3.11833000
 O                 -0.20670700   -2.55827200   -1.74782400
 C                 -2.72652000   -1.91531000   -1.35856600
 C                 -3.83363100   -1.13004800   -1.67275200
 C                 -2.86319900   -3.17277400   -0.77707200
 C                 -5.09963300   -1.59430700   -1.33850000
 H                 -3.70418100   -0.18194800   -2.18853500
 C                 -4.13665300   -3.63315500   -0.46521600
 H                 -1.97988700   -3.77965900   -0.59151200
 C                 -5.24824600   -2.83914900   -0.73221900
 H                 -5.97321200   -0.98919400   -1.56567200
 H                 -4.26075600   -4.61313900   -0.01187400
 H                 -6.24211100   -3.19935900   -0.47810800
 C                  4.01396800   -0.20806400   -0.72005700
 C                  3.70468500    0.25944000    0.57352500
 C                  5.07543800   -1.10551700   -0.86378400
 C                  4.44809400   -0.20952100    1.65871200
 C                  5.82245800   -1.54228200    0.22462400
 H                  5.33594900   -1.48376900   -1.84756400
 C                  5.50159200   -1.09972500    1.49833300
 H                  4.18260500    0.13300500    2.65754200
 H                  6.64196900   -2.24039400    0.07035100
 H                  6.05971600   -1.44476300    2.36519600
 H                 -0.85311200    0.38402500    2.02817300
 C                  2.67587000    1.31941800    0.88700900
 H                  2.49235600    1.27024600    1.96959200
 H                  3.12663100    2.30847800    0.70978700
 C                  0.82477500   -2.64550200    0.74422300
 O                  1.44424300   -3.58845200    0.61308700
68
F4H
 C                  0.79197000   -0.36297500    0.37916400
 C                 -0.50093600   -0.09971000    1.05565400
 C                 -0.90001000    1.30002000    1.23810000
 C                  1.73711200    0.81002700    0.18236300
 H                  2.34769100    0.87746800    1.09557300
 H                  2.40964100    0.62548000   -0.66211600
 C                  1.09843000    2.18855000   -0.01206400
 C                 -0.17893800    2.32026300    0.75185500
 H                 -0.53201800    3.33531400    0.92670900
 C                 -2.76531300   -1.34697500    1.71542000
 C                 -2.90061800   -1.40326700    3.25519600
 H                 -3.93628000   -1.65254700    3.51522700
 H                 -2.24578000   -2.18230200    3.66475900
 H                 -2.64875500   -0.46447600    3.75281700
 Rh                -0.55787800   -1.15735400   -1.09898100
 C                 -1.30522500   -1.19866900    1.32521700
 H                 -0.77747400   -2.14958200    1.40198700
 C                 -3.16864500   -2.75245000    1.23743500
 H                 -2.47665000   -3.49548400    1.65113700
 H                 -4.17429200   -3.01504200    1.58359600
 H                 -3.14415500   -2.84313100    0.14486700
 C                  0.12584700   -2.92730200   -1.07374400
 O                  0.41775800   -4.00999100   -1.31148800
 Cl                -1.51690000    0.93829200   -1.88939200
 C                  2.14026200    3.19457700    0.49892500
 C                  0.98271100    2.52447200   -1.50764400
 O                  1.97255200    3.46395200    1.79923200
 C                  2.95421600    4.33315100    2.36210900
 H                  2.69717300    4.43469300    3.41672100
 H                  3.95521200    3.90593100    2.25004100
 H                  2.93404900    5.30758900    1.86522900
 O                  3.03794400    3.64026500   -0.17152400
 O                  1.55806400    1.93663400   -2.38511900
 O                  0.25634200    3.63232700   -1.67230200
 C                  0.09372800    4.03541700   -3.03051400
 H                 -0.42252300    3.24845300   -3.58960800
 H                 -0.50598300    4.94600200   -3.00699700
 H                  1.06673100    4.22605500   -3.49289200
 S                  1.81089500   -1.61355400    1.32153500
 O                  2.02319800   -1.01928500    2.65756800
 O                  1.22887200   -2.97300800    1.20389300
 C                  3.40496900   -1.66166200    0.49245500
 C                  4.46508100   -0.96024500    1.05855300
 C                  3.56987400   -2.43394200   -0.65375100
 C                  5.70979600   -1.00988500    0.44264200
 H                  4.30450900   -0.40150500    1.97756500
 C                  4.81770000   -2.46787600   -1.26508000
 H                  2.74849900   -3.02381800   -1.04924500
 C                  5.88172300   -1.75377600   -0.72105500
 H                  6.54763300   -0.46841900    0.87412300
 H                  4.96113000   -3.06283700   -2.16312900
 H                  6.85589600   -1.78636300   -1.20277800
 C                 -3.66779100   -0.26388700    1.12422300
 C                 -3.39210400    1.10173400    1.31725300
 C                 -4.79950600   -0.60150400    0.37729700
 C                 -4.23992900    2.06297400    0.77029100
 C                 -5.63836900    0.36583500   -0.16658700
 H                 -5.04878700   -1.64380100    0.20124700
 C                 -5.36154300    1.70958700    0.03214400
 H                 -3.99992300    3.11538400    0.91809500
 H                 -6.50618900    0.06011200   -0.74631200
 H                 -6.00604500    2.47779600   -0.38809400
 H                  0.35800600   -0.99265400   -2.35951000
 C                 -2.15013200    1.57544900    2.02447500
 H                 -2.22483000    2.65564100    2.19468000
 H                 -2.05091700    1.11927300    3.01713400
 C                 -2.15259700   -1.71833100   -2.17492100
 O                 -3.05456000   -1.99139100   -2.81701700
68
TSF4-product3H
 C                 -0.78352800   -0.30494500   -0.44340800
 C                  0.53562600   -0.04470200   -1.10050900
 C                  0.95741100    1.35899100   -1.20622500
 C                 -1.70451900    0.90655000   -0.36332800
 H                 -2.09241600    1.05478400   -1.38323100
 H                 -2.55028300    0.72615000    0.30693300
 C                 -1.04096700    2.22057000    0.04156500
 C                  0.26812700    2.37213200   -0.66168800
 H                  0.65898100    3.38337000   -0.75668600
 C                  2.77978500   -1.28661100   -1.81851600
 C                  2.93498800   -1.27731200   -3.35632100
 H                  3.96787200   -1.54004600   -3.61426400
 H                  2.26687800   -2.02024900   -3.80918600
 H                  2.71350500   -0.30992800   -3.81194400
 Rh                 0.51513300   -1.22454300    1.10671800
 C                  1.31981600   -1.12833100   -1.43173400
 H                  0.79501500   -2.08260000   -1.47671500
 C                  3.14878800   -2.71781800   -1.39055300
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62
product3H
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G1H
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68
TSG1-product4H
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62
product4H
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65
1Me
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 H                  4.58109200   -3.49205600   -2.43857800
 O                  3.21989300   -3.53221400   -0.17476000
 O                  1.86001800   -1.51689200    1.92618000
 O                  0.47256100   -3.17731800    1.33104400
 C                  0.34335600   -3.49909600    2.71264400
 H                 -0.14252000   -2.67561500    3.25078600
 H                 -0.27337500   -4.39801600    2.75718200
 H                  1.32526700   -3.68008300    3.15853700
 S                  0.41025800    2.18033700   -0.57588600
 O                  0.64276400    2.19992200   -2.03358300
 O                 -0.74285800    2.86529200    0.03458700
 C                  1.89421400    2.79804800    0.22195100
 C                  3.05202400    2.97206900   -0.52647500
 C                  1.84793000    3.07903000    1.58423400
 C                  4.19667400    3.43879300    0.11213100
 H                  3.03693900    2.75146600   -1.59132500
 C                  2.99756700    3.54145100    2.21076700
 H                  0.91790500    2.94137300    2.13163500
 C                  4.16789800    3.71894500    1.47492600
 H                  5.11201400    3.58638800   -0.45559700
 H                  2.98252100    3.76735200    3.27398400
 H                  5.06560400    4.08164500    1.97026100
 C                 -3.65203200    0.04450200    0.43153200
 C                 -4.63636200   -0.52575700   -0.37981800
 C                 -3.48621700    1.43124300    0.38704700
 C                 -5.42340700    0.26341800   -1.21459100
 H                 -4.79876800   -1.60099700   -0.37361400
 C                 -4.25671100    2.21979500   -0.45989400
 H                 -2.72194300    1.90526200    0.99744500
 C                 -5.23422200    1.64000100   -1.26274100
 H                 -6.18375200   -0.20624400   -1.83557000
 H                 -4.08097100    3.29284100   -0.49014700
 H                 -5.84159900    2.25592500   -1.92212800
 C                 -2.27179500    0.01223200   -2.92369700
 H                 -3.27839500   -0.39301200   -3.07607000
 H                 -2.36088000    0.84729800   -2.21544600
 H                 -1.91120400    0.42022700   -3.87443700
71
A1Me
 C                  1.75148900    0.32779600   -0.04703600
 C                  1.37395600    1.21506600    0.83527800
 C                 -1.13828100   -0.66788400    0.00547700
 C                 -1.28316900    0.13922900   -0.91076800
 C                  1.67248600   -1.17497800    0.01608800
 H                  1.26177000   -1.55540800   -0.92857700
 H                  2.70045400   -1.55643500    0.09361400
 C                  0.85736800   -1.74385900    1.18251200
 C                 -0.68435800   -1.69569800    0.94232600
 H                 -0.99053800   -2.64849800    0.48345500
 H                 -1.20298600   -1.62684400    1.90507800
 C                 -0.25890900    2.83814800    1.95062000
 C                  0.01255700    4.00370500    2.91392800
 H                 -0.90909800    4.57010100    3.09010700
 H                  0.37920900    3.63038500    3.88057800
 H                  0.75906500    4.69370100    2.50282300
 C                  1.05693900    2.08931100    1.75378600
 H                  1.82812500    2.27482000    2.51029200
 C                 -1.25101500    1.87907500    2.61736700
 H                 -0.80054500    1.42611200    3.50728500
 H                 -2.15708400    2.40599200    2.94016000
 H                 -1.53875400    1.07118800    1.93326400
 C                  1.13899500   -3.23863000    1.37077100
 C                  1.34682700   -1.13681100    2.49919100
 O                  1.40022300   -3.84838100    0.21493500
 C                  1.55194500   -5.26684000    0.29953400
 H                  1.75307000   -5.60697400   -0.71606900
 H                  2.37975700   -5.52281400    0.96675300
 H                  0.63492300   -5.72378700    0.68198400
 O                  1.05496500   -3.79851800    2.43676800
 O                  2.51907800   -0.96187800    2.72686600
 O                  0.37005400   -0.89486200    3.37640900
 C                  0.81955700   -0.44485300    4.65222300
 H                  1.31095300    0.53125500    4.55992600
 H                 -0.07171000   -0.36529300    5.27624900
 H                  1.52879900   -1.15807600    5.08081300
 S                  2.48594600    0.95205600   -1.58263300
 O                  1.82068800    0.23295600   -2.68780700
 O                  2.51240600    2.42471400   -1.52819700
 C                  4.17280700    0.35857400   -1.47974100
 C                  4.55027200   -0.75915400   -2.21453000
 C                  5.06418900    1.03610500   -0.65314200
 C                  5.86238800   -1.21018400   -2.11351300
 H                  3.82247600   -1.24854100   -2.85770700
 C                  6.37013600    0.57400800   -0.55995600
 H                  4.73136000    1.91339300   -0.10295200
 C                  6.76552100   -0.54629900   -1.28842500
 H                  6.18019800   -2.07978200   -2.68320400
 H                  7.08304800    1.08872900    0.07894900
 H                  7.78966800   -0.90393000   -1.21269000
 C                 -0.79769100    3.42577300    0.64853400
 C                 -2.16879300    3.53093800    0.40013300
 C                  0.08403100    3.98567800   -0.28028100
 C                 -2.64127300    4.16235900   -0.74868300
 H                 -2.89152500    3.11939400    1.10005500
 C                 -0.38347600    4.60625100   -1.43280200
 H                  1.15647900    3.90896400   -0.11933700
 C                 -1.75133800    4.70096000   -1.67198000
 H                 -3.71439700    4.23007300   -0.91719000
 H                  0.33172000    5.00885800   -2.14665800
 H                 -2.12057500    5.18750800   -2.57184800
 Cl                -2.40097500   -2.77545400   -2.00149800
 Rh                -3.31069900   -1.03953400   -0.68866500
 C                 -5.01089100   -1.79965800   -1.05220000
 O                 -6.01679000   -2.28681300   -1.29468000
 C                 -4.00193900    0.32055900    0.40489700
 O                 -4.42063100    1.14145400    1.09533000
 C                 -1.29303800    1.08828200   -2.00973200
 H                 -2.15954800    1.75694600   -1.95704600
 H                 -0.38705700    1.70927200   -1.97439700
 H                 -1.30806900    0.54736900   -2.96242500
71
C1Me
 C                  1.25506900    0.59835800   -1.46049200
 C                  0.07825200   -0.00693700   -1.17439900
 C                  0.10401800   -1.44858800   -0.81734200
 C                  2.53346000   -0.16895100   -1.63036000
 H                  2.55095500   -0.61922200   -2.63509800
 H                  3.39512400    0.50265700   -1.57238500
 C                  2.68193200   -1.30287100   -0.59981000
 C                  1.40298800   -2.13653800   -0.48403900
 H                  1.50812000   -2.97465500   -1.18764100
 H                  1.33825200   -2.59882300    0.50925900
 C                 -2.43540200    0.72672400   -1.77929400
 C                 -2.02398900    0.39387700   -3.21851500
 H                 -2.86812800    0.52822000   -3.90511600
 H                 -1.22078000    1.06644100   -3.53889100
 H                 -1.67351100   -0.64057000   -3.32009900
 Rh                -1.52494000   -0.46201400    0.88837400
 C                 -1.19573800    0.69782700   -0.83691900
 H                 -0.96849600    1.71793500   -0.53723800
 C                 -2.99433600    2.15729500   -1.75341500
 H                 -2.26201600    2.85983600   -2.16871600
 H                 -3.91340200    2.22156000   -2.34758900
 H                 -3.24496500    2.46248900   -0.72751500
 C                  3.80540200   -2.20677600   -1.12935700
 C                  3.16510200   -0.75276200    0.73861500
 O                  5.00061300   -1.67739200   -0.85677600
 C                  6.12090100   -2.39133600   -1.38289800
 H                  7.00228700   -1.81597000   -1.10000700
 H                  6.16583600   -3.39867700   -0.95928600
 H                  6.04588400   -2.46957800   -2.47107100
 O                  3.64193000   -3.21754300   -1.76585500
 O                  3.54640200    0.37287800    0.94197500
 O                  3.16853600   -1.71892000    1.66480300
 C                  3.71312000   -1.35311900    2.93406400
 H                  4.72748300   -0.96220100    2.81237100
 H                  3.09036700   -0.59039500    3.41007100
 H                  3.71842900   -2.26478400    3.53141500
 S                  1.36157000    2.38617800   -1.73064600
 O                  2.73816900    2.64427400   -2.19053200
 O                  0.19301900    2.82770300   -2.52144600
 C                  1.19048000    3.09697900   -0.08478800
 C                  2.27393100    3.01646800    0.78430500
 C                  0.00222100    3.72294800    0.28738800
 C                  2.13609300    3.51108200    2.07607100
 H                  3.19812600    2.55074100    0.45840200
 C                 -0.12215800    4.21741600    1.58135800
 H                 -0.79912900    3.83719200   -0.43892100
 C                  0.93871300    4.09821000    2.47679300
 H                  2.96907000    3.43572400    2.77037400
 H                 -1.04345800    4.70786100    1.88617300
 H                  0.83515900    4.48091700    3.48945900
 C                 -3.51786300   -0.20124300   -1.25952600
 C                 -3.35803500   -0.79907400   -0.00645200
 C                 -4.68485800   -0.47724700   -1.97581600
 C                 -4.33471700   -1.61793600    0.54675300
 C                 -5.66613600   -1.30610900   -1.44139500
 H                 -4.83382700   -0.03679200   -2.96171500
 C                 -5.49531300   -1.87383500   -0.18278100
 H                 -4.17223800   -2.07061100    1.52385600
 H                 -6.57029100   -1.50785400   -2.01150400
 H                 -6.26325000   -2.52124200    0.23515000
 C                 -1.02591400   -2.22353200   -0.86265300
 H                 -1.89717200   -1.84682200   -1.38527600
 C                  0.18036300    0.03964400    1.96330200
 O                  0.93578900    0.38918300    2.74262400
 C                 -2.59906700    0.82116600    1.70581300
 O                 -3.27113500    1.61146800    2.19285700
 Cl                -1.68199900   -2.24830500    2.62088600
 C                 -1.07980900   -3.65817000   -0.47100000
 H                 -2.11882300   -3.98196100   -0.36267700
 H                 -0.60525100   -4.28378000   -1.24154100
 H                 -0.57805400   -3.84570200    0.48371700
71
TSC1-D1Me
 C                  1.22261300    0.60345800   -1.50040900
 C                 -0.03377100    0.20678300   -1.19399900
 C                 -0.29829500   -1.21191800   -0.85795600
 C                  2.33485200   -0.38697500   -1.69950500
 H                  2.29291600   -0.79486700   -2.72071900
 H                  3.30994600    0.10002700   -1.59651900
 C                  2.24449400   -1.57084600   -0.71221600
 C                  0.84284700   -2.19011400   -0.70857300
 H                  0.82036900   -2.86587900   -1.57558900
 H                  0.70173100   -2.81781200    0.17921500
 C                 -2.47474900    1.31057100   -1.44893400
 C                 -2.24310600    1.27798100   -2.96712400
 H                 -3.15366700    1.58125400   -3.49840700
 H                 -1.43435500    1.96694700   -3.23422000
 H                 -1.96459200    0.28094800   -3.33073900
 Rh                -1.38628300   -0.37993200    0.86494600
 C                 -1.15493400    1.04536800   -0.67628800
 H                 -0.78228900    1.98631000   -0.27274800
 C                 -2.91677200    2.72929800   -1.06547700
 H                 -2.15680000    3.44937200   -1.39252600
 H                 -3.86480500    3.00123100   -1.54200600
 H                 -3.04887800    2.82178200    0.02113500
 C                  3.22082200   -2.62882700   -1.24542500
 C                  2.74104800   -1.15702500    0.66959800
 O                  4.44967500   -2.44900500   -0.75340500
 C                  5.44550500   -3.33803900   -1.26087900
 H                  6.37430900   -3.06416100   -0.76054100
 H                  5.18003400   -4.37593000   -1.04063600
 H                  5.54433700   -3.22194400   -2.34386900
 O                  2.93798300   -3.47243700   -2.05994600
 O                  3.37416300   -0.15957800    0.91499700
 O                  2.42227800   -2.08242700    1.57977200
 C                  2.93008400   -1.86786900    2.89557000
 H                  4.01703700   -1.99830300    2.90328500
 H                  2.69279400   -0.85826800    3.24102800
 H                  2.44662100   -2.61344400    3.52656300
 S                  1.62095600    2.33757100   -1.72647500
 O                  2.90712900    2.36977300   -2.44697400
 O                  0.42469600    3.03837700   -2.24551300
 C                  1.90822400    2.97730000   -0.07057100
 C                  3.12298000    2.70385900    0.54958800
 C                  0.92992100    3.74909500    0.55303400
 C                  3.34218800    3.17814500    1.83698800
 H                  3.87511200    2.11478500    0.03441400
 C                  1.16300300    4.22261600    1.83961900
 H                  0.01706100    3.99794500    0.01591200
 C                  2.36459600    3.93176500    2.48054800
 H                  4.28215800    2.95859700    2.33672000
 H                  0.41176100    4.83218400    2.33593100
 H                  2.54282000    4.30296900    3.48717600
 C                 -3.54760300    0.31574700   -1.03178000
 C                 -3.18656700   -0.78105500   -0.23211100
 C                 -4.88385300    0.44812200   -1.40099300
 C                 -4.13631200   -1.69325600    0.22316200
 C                 -5.83574100   -0.47503200   -0.97081300
 H                 -5.19574400    1.28013300   -2.03129100
 C                 -5.46789500   -1.53778000   -0.15086800
 H                 -3.82148900   -2.50232800    0.88132200
 H                 -6.87356800   -0.35650100   -1.27389100
 H                 -6.21662100   -2.24248000    0.20341200
 C                 -1.57540100   -1.75162100   -1.21546200
 H                 -2.06327000   -1.27951300   -2.06114500
 C                  0.19438700    0.28745400    1.85502700
 O                  1.01453000    0.79648500    2.46515300
 C                 -2.66548400    0.51598900    2.07412500
 O                 -3.49343200    0.96997400    2.71631200
 Cl                -1.43999300   -2.44268300    2.29969300
 C                 -1.85009300   -3.21098100   -1.08034200
 H                 -2.87458900   -3.44716300   -1.37796600
 H                 -1.16600500   -3.76002700   -1.74249100
 H                 -1.68310200   -3.55701400   -0.05293800
71
D1Me
 C                  1.32587500    0.60384900   -1.43872500
 C                  0.04388400    0.25078300   -1.19343700
 C                 -0.34671900   -1.13549000   -0.86649300
 C                  2.42958900   -0.40601000   -1.54568300
 H                  2.50009300   -0.78567700   -2.57687300
 H                  3.39819400    0.05367300   -1.32335700
 C                  2.18703600   -1.60176700   -0.60695900
 C                  0.76809000   -2.15053800   -0.77357300
 H                  0.79846800   -2.70353500   -1.72273700
 H                  0.55294100   -2.89407500    0.00366500
 C                 -2.31066500    1.34812700   -1.62944500
 C                 -2.03324600    1.27243400   -3.13709200
 H                 -2.95521900    1.49253000   -3.69011300
 H                 -1.27307900    2.01426100   -3.40299000
 H                 -1.66851100    0.29833800   -3.47346100
 Rh                -1.46730000   -0.32014300    0.76395500
 C                 -1.05720800    1.13750900   -0.75990800
 H                 -0.71200900    2.07855300   -0.33328900
 C                 -2.79149400    2.77421900   -1.34535100
 H                 -1.99276700    3.46771500   -1.63078900
 H                 -3.67682900    3.03922000   -1.93475700
 H                 -3.02155500    2.92595800   -0.28177700
 C                  3.17003400   -2.69148900   -1.04381500
 C                  2.52766200   -1.24569300    0.83361500
 O                  4.38802400   -2.45647800   -0.54085600
 C                  5.40246400   -3.37292400   -0.95008800
 H                  6.31641300   -3.05399500   -0.44871500
 H                  5.13792400   -4.39304600   -0.65724200
 H                  5.53040800   -3.34153400   -2.03596900
 O                  2.91684800   -3.60002000   -1.79537400
 O                  3.01160200   -0.20530600    1.20794900
 O                  2.24654000   -2.27745100    1.63551800
 C                  2.58580200   -2.11762300    3.01163700
 H                  3.67354000   -2.14728900    3.13412500
 H                  2.21273000   -1.16495700    3.39579400
 H                  2.11629500   -2.95039500    3.53518100
 S                  1.77321200    2.31903300   -1.66837300
 O                  3.10314400    2.31191800   -2.30683600
 O                  0.62933100    3.03594300   -2.27836700
 C                  1.97515900    3.00025200   -0.01568100
 C                  3.14183700    2.71701000    0.68844200
 C                  0.99328200    3.83492700    0.51328200
 C                  3.30706400    3.25298300    1.95908300
 H                  3.90094300    2.07770100    0.24804300
 C                  1.17189100    4.37027500    1.78430300
 H                  0.12248600    4.08943300   -0.08682700
 C                  2.32447300    4.07373900    2.50646600
 H                  4.20862800    3.02928800    2.52343900
 H                  0.41785400    5.03194200    2.20377900
 H                  2.46260900    4.49382000    3.50012800
 C                 -3.31871200    0.29896900   -1.16397400
 C                 -2.90901300   -1.05089700   -0.91819700
 C                 -4.62965300    0.66658400   -0.84674000
 C                 -3.82467800   -1.90993500   -0.26529700
 C                 -5.51795600   -0.22210400   -0.25844700
 H                 -4.96090700    1.68167100   -1.04249700
 C                 -5.10327000   -1.50769800    0.07286900
 H                 -3.50621100   -2.91165100   -0.00046300
 H                 -6.53032700    0.10336300   -0.02946200
 H                 -5.77157500   -2.19523200    0.58321900
 C                 -1.62469500   -1.66600000   -1.55429600
 H                 -1.60971600   -1.32251900   -2.59833800
 C                 -0.06496600    0.27989600    1.87834700
 O                  0.66836400    0.65870200    2.67215300
 C                 -2.94617100    0.50045200    1.97080400
 O                 -3.80759900    0.87439800    2.61687300
 Cl                -1.59058200   -2.43559900    2.11114400
 C                 -1.71118700   -3.18783300   -1.60797500
 H                 -2.66968700   -3.49181600   -2.04173600
 H                 -0.92760300   -3.60059500   -2.24793600
 H                 -1.61362000   -3.64373800   -0.61602300
71
TSD1-D2Me
 C                  1.34460500   -0.53989700   -0.65616000
 C                  0.03531400   -0.51270500   -0.33725300
 C                 -0.64133100    0.73970000    0.07984200
 C                  2.23733200    0.66314500   -0.65345000
 H                  3.22230300    0.42722400   -0.23006000
 H                  2.41437600    0.95452400   -1.70229900
 C                  1.63238400    1.85873000    0.09317600
 C                  0.13395500    1.99758600   -0.27691800
 H                 -0.29058300    2.90838100    0.14634100
 C                 -1.65351600   -2.28569400    0.51337200
 C                 -0.52962400   -2.74066200    1.46500200
 H                 -0.95255300   -3.38076700    2.24946700
 H                  0.22172300   -3.31297000    0.90705400
 H                 -0.02884700   -1.89528000    1.95540500
 Rh                -2.19377900    0.25375300   -1.32160700
 C                 -1.06099300   -1.45747800   -0.65305600
 H                 -0.80012300   -2.11889700   -1.47998100
 C                 -2.22778200   -3.55033500   -0.13848100
 H                 -1.44786600   -4.01915500   -0.74808900
 H                 -2.54257100   -4.29676800    0.59808400
 H                 -3.08173700   -3.32272500   -0.79000900
 C                 -0.97721900    0.50091100   -2.69796400
 O                 -0.28549800    0.65189200   -3.60320800
 Cl                -3.30302700    2.40384600   -1.62422300
 C                  1.83267200    1.68692900    1.59351500
 C                  2.35537800    3.12712200   -0.35295400
 O                  1.82225300    2.87417700    2.21768400
 C                  1.94682500    2.81227700    3.63870800
 H                  1.93686800    3.84475500    3.98748100
 H                  1.10951000    2.25306100    4.07051900
 H                  2.88050800    2.31721100    3.91973900
 O                  1.94955800    0.63177700    2.16850000
 O                  1.84385200    4.07742000   -0.88617700
 O                  3.66637100    3.02064000   -0.09537700
 C                  4.44835600    4.15297300   -0.47386400
 H                  4.11385200    5.04509300    0.06381700
 H                  5.47804300    3.91058600   -0.20982200
 H                  4.36140500    4.33805100   -1.54830500
 S                  2.12831300   -1.98077800   -1.37035900
 O                  1.24803300   -3.16026300   -1.23473300
 O                  2.66127800   -1.57900800   -2.68833200
 C                  3.53865900   -2.22511300   -0.28307600
 C                  3.32216100   -2.55990900    1.05040800
 C                  4.81842900   -2.09244500   -0.80722400
 C                  4.42006300   -2.76464000    1.87556500
 H                  2.30952900   -2.65102000    1.43779100
 C                  5.91061800   -2.31064800    0.02697000
 H                  4.93817400   -1.82660500   -1.85488300
 C                  5.71008600   -2.64365600    1.36308500
 H                  4.26948800   -3.02149800    2.92097000
 H                  6.91926800   -2.21782800   -0.36800200
 H                  6.56608500   -2.81026000    2.01282200
 C                 -2.70009500   -1.52650200    1.33192400
 C                 -2.59370000   -0.14861800    1.65295200
 C                 -3.83690400   -2.21698300    1.76385800
 C                 -3.69784200    0.46961800    2.25471200
 C                 -4.89043600   -1.59595500    2.42270400
 H                 -3.92393500   -3.27856300    1.55731900
 C                 -4.83687000   -0.22927000    2.63355000
 H                 -3.68552500    1.53720800    2.43908600
 H                 -5.75540400   -2.17728500    2.73255000
 H                 -5.66449900    0.29976900    3.09903400
 H                  0.12041500    2.17116400   -1.35681000
 C                 -1.30428500    0.68640300    1.48095600
 H                 -0.54257400    0.16167400    2.08978300
 C                 -4.20186700   -0.32892400   -0.79572100
 O                 -5.32282900   -0.51352800   -0.74847000
 C                 -1.45465700    2.07493000    2.09819100
 H                 -2.15365600    2.70090400    1.52845400
 H                 -1.81308600    1.99356700    3.12846000
 H                 -0.50251600    2.60443000    2.14058600
71
D2Me
 C                  1.30505800   -0.52194300   -0.57814800
 C                  0.01114700   -0.48140600   -0.20771100
 C                 -0.68586800    0.74479100    0.23097300
 C                  2.20799200    0.67271100   -0.58430500
 H                  3.19345800    0.43286400   -0.16374000
 H                  2.38749700    0.96029400   -1.63362600
 C                  1.61414400    1.87262000    0.16740800
 C                  0.09695800    1.99880900   -0.14300800
 H                 -0.30521000    2.91650300    0.28940900
 C                 -1.79705100   -2.20169000    0.53139400
 C                 -0.69539100   -2.82535400    1.41610500
 H                 -1.15619100   -3.49963000    2.14809100
 H                  0.00695400   -3.39465900    0.79593500
 H                 -0.13094700   -2.06288600    1.96988700
 Rh                -2.12786600    0.38500800   -1.36844700
 C                 -1.12728300   -1.34542700   -0.55163700
 H                 -0.95466100   -1.94493300   -1.44829000
 C                 -2.47688600   -3.34840200   -0.22858300
 H                 -1.74558400   -3.81534600   -0.89739300
 H                 -2.83717800   -4.13761100    0.43845300
 H                 -3.31866500   -2.98736200   -0.83417700
 C                 -0.76552300    0.39989300   -2.82352900
 O                 -0.06402800    0.45467800   -3.71822600
 Cl                -3.52971700    1.31870600   -3.08689300
 C                  1.88362600    1.71071400    1.65796600
 C                  2.30975000    3.14076300   -0.31965800
 O                  1.89784900    2.90255900    2.27549900
 C                  2.09040600    2.84886800    3.68857700
 H                  2.08463500    3.88275700    4.03356700
 H                  1.28161900    2.28110300    4.16166700
 H                  3.04263400    2.36673400    3.92675700
 O                  2.03878600    0.65957300    2.23084600
 O                  1.76890400    4.08214100   -0.84165400
 O                  3.63146700    3.04891900   -0.11884400
 C                  4.38589600    4.18185500   -0.54804500
 H                  4.06403900    5.08016800   -0.01299800
 H                  5.42782600    3.95407800   -0.32178900
 H                  4.25378600    4.34694300   -1.62124500
 S                  2.02093600   -1.94627400   -1.37367700
 O                  1.09061800   -3.09224600   -1.27574700
 O                  2.54777000   -1.51455700   -2.68558400
 C                  3.43676900   -2.28537900   -0.32082800
 C                  3.22370300   -2.62521800    1.01224400
 C                  4.71369900   -2.19718600   -0.86017100
 C                  4.32240700   -2.88409900    1.82063700
 H                  2.21233800   -2.67397600    1.41154000
 C                  5.80659600   -2.46806500   -0.04234200
 H                  4.83170100   -1.92116200   -1.90528800
 C                  5.60979800   -2.80799300    1.29255200
 H                  4.17519700   -3.14488700    2.86553300
 H                  6.81333300   -2.40884400   -0.44853200
 H                  6.46692400   -3.01435000    1.92929200
 C                 -2.75554000   -1.45412700    1.45611700
 C                 -2.50000700   -0.16174600    1.98034300
 C                 -3.92747700   -2.11316200    1.84568100
 C                 -3.45513400    0.37841000    2.85440100
 C                 -4.85075800   -1.55679200    2.71776400
 H                 -4.14063700   -3.10004000    1.45025800
 C                 -4.61140800   -0.29247100    3.22560000
 H                 -3.32221500    1.37339000    3.25948400
 H                 -5.74746700   -2.11009800    2.98571700
 H                 -5.31753500    0.18383300    3.90112700
 H                  0.04624600    2.16793500   -1.22554600
 C                 -1.23233300    0.65830700    1.69532100
 H                 -0.42355400    0.12849400    2.23110700
 C                 -3.78716400    0.46144600   -0.34385900
 O                 -4.86791900    0.59278500    0.00103100
 C                 -1.31713200    2.04355900    2.33731100
 H                 -2.12387900    2.64711600    1.89898100
 H                 -1.49465900    1.95906800    3.41263100
 H                 -0.39116800    2.60702100    2.22933100
71
TSD2-D3Me
 C                 -1.16684400   -0.63790400    0.39267600
 C                  0.11126700   -0.52475300   -0.07153700
 C                  0.75481100    0.79539700   -0.21308800
 C                 -2.07398800    0.51702200    0.68218100
 H                 -3.08073800    0.33175100    0.28632300
 H                 -2.18681300    0.60994000    1.77512200
 C                 -1.53430800    1.83603900    0.12482100
 C                 -0.02364500    1.92502500    0.43744900
 H                  0.36565300    2.91523900    0.20023700
 C                  1.96768800   -1.97348500   -1.23254900
 C                  0.97371000   -2.22257000   -2.38624200
 H                  1.50410300   -2.62199600   -3.25955800
 H                  0.21895400   -2.95499400   -2.07157900
 H                  0.44719300   -1.31239200   -2.69982100
 Rh                 1.80805500   -0.11500900    1.45353900
 C                  1.17135900   -1.53452200   -0.00006000
 H                  0.85486300   -2.41901100    0.54652100
 C                  2.55318600   -3.34166100   -0.85622900
 H                  1.74067800   -3.99471200   -0.51779100
 H                  3.02991500   -3.84039100   -1.70675900
 H                  3.28458600   -3.25433300   -0.04218100
 C                  0.93624700   -1.29425400    3.14693300
 O                  0.66240600   -1.75534600    4.14644700
 Cl                 2.16213100    1.46833600    3.30194200
 C                 -1.78992800    1.91296400   -1.37487200
 C                 -2.24763200    2.99916800    0.80697000
 O                 -1.81523300    3.18818800   -1.79010800
 C                 -1.97463200    3.36567000   -3.19798500
 H                 -2.00297800    4.44233400   -3.36465100
 H                 -1.13190500    2.91671800   -3.73547300
 H                 -2.90021700    2.89524600   -3.54085900
 O                 -1.90993200    0.96681100   -2.11620300
 O                 -1.71771500    3.87442000    1.44009500
 O                 -3.57123600    2.89609000    0.61943300
 C                 -4.34503800    3.93784300    1.21464900
 H                 -4.05550600    4.90980000    0.80452400
 H                 -5.38537000    3.71506400    0.97652300
 H                 -4.19428900    3.95635700    2.29779600
 S                 -1.92970700   -2.21676300    0.77387600
 O                 -1.10147400   -3.33682300    0.28283900
 O                 -2.34655500   -2.14838200    2.19092900
 C                 -3.41884200   -2.17297500   -0.22840300
 C                 -3.30667200   -2.08113000   -1.61301100
 C                 -4.65051600   -2.26211300    0.40762000
 C                 -4.46717600   -2.07633500   -2.37565700
 H                 -2.32735100   -1.98998000   -2.07979900
 C                 -5.80431300   -2.27183900   -0.36942500
 H                 -4.68836900   -2.32430400    1.49236000
 C                 -5.71102200   -2.17734600   -1.75463000
 H                 -4.40156800   -1.99528700   -3.45750700
 H                 -6.77776300   -2.34968900    0.10830800
 H                 -6.61565300   -2.17863000   -2.35825200
 C                  3.04472100   -0.98941500   -1.68513000
 C                  2.82371400    0.40300500   -1.81490900
 C                  4.31831600   -1.48302100   -1.98755300
 C                  3.89343500    1.20494400   -2.22976800
 C                  5.36404800   -0.66896400   -2.39952900
 H                  4.51537400   -2.54459100   -1.88957200
 C                  5.14986200    0.69211500   -2.51868900
 H                  3.76695800    2.27736900   -2.31550100
 H                  6.33710000   -1.10416900   -2.61412200
 H                  5.95001100    1.36193300   -2.82341400
 H                  0.05513500    1.84877500    1.53197100
 C                  1.47251100    1.07623100   -1.55796100
 H                  0.77357400    0.63900900   -2.29478200
 C                  3.52746600    0.30239800    0.90910800
 O                  4.64265800    0.55578000    0.79293800
 C                  1.51150100    2.56938800   -1.88310200
 H                  2.16269400    3.12629400   -1.19732500
 H                  1.87849200    2.72040000   -2.90239300
 H                  0.52077700    3.02472000   -1.83607100
71
D3Me
 C                  0.76677500   -0.55868900   -0.52180100
 C                 -0.17994000   -0.28379500    0.55700500
 C                 -0.61088500    1.07080200    0.65710100
 C                  1.74505700    0.49804800   -0.99075700
 H                  2.77348700    0.12477900   -0.94691300
 H                  1.53217100    0.72534800   -2.04427300
 C                  1.66248600    1.78130200   -0.16764600
 C                  0.21022500    2.18829700    0.07195800
 H                  0.19941400    3.07607700    0.70532500
 C                 -2.40820400   -1.49200700    1.58270000
 C                 -1.97997400   -1.72245300    3.04905900
 H                 -2.86181700   -1.96877700    3.65287500
 H                 -1.28068200   -2.56670800    3.10867700
 H                 -1.49348500   -0.85574100    3.50653000
 Rh                -1.27390400   -0.33932800   -1.22212000
 C                 -1.15998300   -1.33974000    0.71779100
 H                 -0.73541800   -2.32133100    0.53184900
 C                 -3.02177300   -2.82510900    1.11580100
 H                 -2.25758800   -3.61020500    1.13070900
 H                 -3.82944900   -3.15403300    1.77775800
 H                 -3.41155700   -2.75745400    0.09290100
 C                 -1.31959800   -1.82343100   -2.50069600
 O                 -1.34769600   -2.66285900   -3.27315700
 Cl                -0.81962400    1.31523500   -3.01962100
 C                  2.36323200    1.59104400    1.17536600
 C                  2.37437200    2.91008300   -0.90700200
 O                  2.41681600    2.75630200    1.84292700
 C                  3.05015900    2.69453200    3.11876100
 H                  3.05755400    3.71500600    3.50261100
 H                  2.49172900    2.03708700    3.79274100
 H                  4.07022500    2.31106800    3.02421600
 O                  2.79948000    0.55488500    1.61187200
 O                  1.87518800    3.94735000   -1.25713800
 O                  3.65930900    2.58294000   -1.11433900
 C                  4.42110600    3.56236000   -1.81926700
 H                  4.43634700    4.50650200   -1.26662900
 H                  5.42805500    3.15423100   -1.91028100
 H                  3.99003000    3.74212400   -2.80836900
 S                  1.49382100   -2.20488300   -0.88527600
 O                  0.55817600   -3.31307100   -0.59414500
 O                  2.05869500   -2.06133300   -2.23805000
 C                  2.84501300   -2.35174700    0.28261700
 C                  2.56196200   -2.70304400    1.59837600
 C                  4.14339700   -2.13313400   -0.15884600
 C                  3.61168500   -2.81616000    2.49901200
 H                  1.53410900   -2.88863000    1.90435100
 C                  5.18656700   -2.25243500    0.75281900
 H                  4.32018600   -1.88907600   -1.20371900
 C                  4.91934500   -2.58627800    2.07645900
 H                  3.41199200   -3.08752300    3.53256000
 H                  6.21054300   -2.08832200    0.42682600
 H                  5.73805800   -2.67741000    2.78643300
 C                 -3.42911700   -0.35401400    1.48489900
 C                 -3.05030600    1.00364400    1.51892600
 C                 -4.79050500   -0.64887800    1.35792600
 C                 -4.02415500    1.99020600    1.36076900
 C                 -5.75441600    0.34388400    1.22487100
 H                 -5.12198000   -1.68209000    1.34697900
 C                 -5.36802100    1.67390000    1.20423900
 H                 -3.73505100    3.03731300    1.36119200
 H                 -6.80121800    0.06843300    1.12276600
 H                 -6.10218000    2.46533600    1.07622900
 H                 -0.21118600    2.50170600   -0.89620900
 C                 -1.60770000    1.39806000    1.78011400
 H                 -1.27890900    0.75708400    2.60953600
 C                 -3.16427800    0.19983100   -1.50453600
 O                 -4.20679200    0.56677900   -1.79106100
 C                 -1.47511600    2.81878900    2.32388900
 H                 -1.69206100    3.59244900    1.57919700
 H                 -2.16981900    2.95224300    3.15954000
 H                 -0.46320100    2.99826300    2.70323400
71
TSD3-F1Me
 C                 -0.59206500    0.04937600   -0.75148700
 C                  0.37236700    0.31876100    0.32185000
 C                  0.84754300   -0.99216200    0.79391900
 C                 -1.78893800   -0.82007400   -0.42963100
 H                 -2.70099500   -0.21178500   -0.45534700
 H                 -1.89346600   -1.60791400   -1.18135600
 C                 -1.66334200   -1.41043100    0.97788900
 C                 -0.25278700   -1.94011900    1.25663800
 H                 -0.15606100   -2.10872900    2.33974100
 C                  1.73394700    1.89017900    1.80046900
 C                  1.08119900    1.43556200    3.12065500
 H                  1.79247300    1.55777400    3.94707400
 H                  0.20533700    2.06467400    3.32411300
 H                  0.73671500    0.39868000    3.11420300
 Rh                 1.12620900   -0.98589300   -1.37880600
 C                  0.87340800    1.56040500    0.61513700
 H                  0.62474600    2.38171600   -0.05328300
 C                  1.81768200    3.41809300    1.87595500
 H                  0.80526400    3.82171500    2.00127500
 H                  2.41554800    3.74875500    2.73314600
 H                  2.23563300    3.85678000    0.96270500
 C                  0.98324100   -0.90398400   -3.37721500
 O                  0.89855800   -0.98781700   -4.51227500
 Cl                 0.13907000   -3.16380300   -1.68565800
 C                 -2.06081100   -0.32793600    1.98932500
 C                 -2.67085400   -2.54594800    1.15253500
 O                 -2.01729900   -0.81657100    3.23836800
 C                 -2.42905500    0.08564700    4.26175900
 H                 -2.40762600   -0.48280600    5.19195000
 H                 -1.74460100    0.93815100    4.32116200
 H                 -3.43741900    0.46007700    4.06230700
 O                 -2.39057600    0.80364000    1.72791500
 O                 -2.41642000   -3.67690000    1.47247800
 O                 -3.91338100   -2.09576700    0.90700200
 C                 -4.94208700   -3.07613500    1.03082100
 H                 -4.96175500   -3.48664800    2.04476600
 H                 -5.87768900   -2.56263900    0.80700500
 H                 -4.77680100   -3.89552900    0.32533600
 S                 -1.01467500    1.31261800   -2.02719900
 O                  0.13996300    2.21050300   -2.22767700
 O                 -1.58356700    0.52846000   -3.13903500
 C                 -2.35128800    2.27412900   -1.31131100
 C                 -2.06444300    3.36360800   -0.49549500
 C                 -3.66046500    1.90443900   -1.60410800
 C                 -3.11610100    4.07899500    0.06170000
 H                 -1.03395700    3.65909100   -0.31340500
 C                 -4.70412200    2.62701200   -1.03867100
 H                 -3.84347500    1.07014200   -2.27701500
 C                 -4.43111500    3.70536900   -0.20255400
 H                 -2.90902300    4.93388700    0.70023700
 H                 -5.73253300    2.35116600   -1.25706300
 H                 -5.25042800    4.26640600    0.24060800
 C                  3.10232100    1.23249300    1.54565000
 C                  3.25911600   -0.17124900    1.39806900
 C                  4.22426800    2.05018700    1.37973600
 C                  4.54215100   -0.65722700    1.11038300
 C                  5.48410700    1.54045200    1.09369200
 H                  4.12645000    3.12563800    1.48240100
 C                  5.64441700    0.17227600    0.95654800
 H                  4.68844400   -1.72469600    0.98505300
 H                  6.32778700    2.21666600    0.97985600
 H                  6.61651700   -0.25643600    0.72577500
 H                 -0.16399600   -2.92204400    0.78162100
 C                  2.12881400   -1.17069300    1.61564900
 H                  1.83544400   -1.05478900    2.67530200
 C                  2.99585700    0.11389600   -1.43360400
 O                  3.77792300    0.85768700   -1.80729100
 C                  2.57955000   -2.62931200    1.49499400
 H                  2.88637000   -2.87147000    0.46917600
 H                  3.40532800   -2.84954100    2.17911900
 H                  1.76224000   -3.30788500    1.74950800
71
F1Me
 C                 -0.47481400   -0.02854300   -0.67364600
 C                  0.37905700    0.54560100    0.39845700
 C                  0.90109800   -0.73431200    0.96353300
 C                 -1.70367300   -0.78692900   -0.19444900
 H                 -2.59663100   -0.17980700   -0.38929600
 H                 -1.82549400   -1.72317400   -0.74678300
 C                 -1.61385300   -1.02899900    1.31821000
 C                 -0.19912500   -1.44681100    1.75093000
 H                 -0.07513100   -1.20915200    2.81801000
 C                  1.80638400    2.27758700    1.57639700
 C                  1.38729200    2.01965900    3.03729500
 H                  2.23455600    2.18059300    3.71618600
 H                  0.59514100    2.72763900    3.31301200
 H                  0.98397300    1.01969500    3.21610000
 Rh                 0.98882200   -1.49314500   -1.07715900
 C                  0.74289600    1.81467700    0.60158600
 H                  0.30173300    2.58264500   -0.03135100
 C                  1.89433400    3.80147400    1.43365700
 H                  0.91296000    4.23441400    1.66145900
 H                  2.62000500    4.23580900    2.13159100
 H                  2.15902800    4.10559500    0.41448800
 C                  0.69140900   -2.20611000   -3.04000200
 O                  0.43157500   -2.67840300   -4.04051500
 Cl                 0.13558600   -3.65941800   -0.53502500
 C                 -2.07499000    0.25446400    2.03034400
 C                 -2.61070300   -2.10839300    1.74422600
 O                 -1.93882500    0.12922100    3.35867100
 C                 -2.39488700    1.24565200    4.11833400
 H                 -2.23872700    0.98402000    5.16517800
 H                 -1.82585800    2.14395300    3.85869700
 H                 -3.45412500    1.43680900    3.92191100
 O                 -2.54183900    1.23160300    1.49914700
 O                 -2.35667200   -3.09036900    2.39048900
 O                 -3.84332000   -1.79312400    1.31206400
 C                 -4.85937400   -2.73035200    1.66500000
 H                 -4.92068000   -2.83845100    2.75195400
 H                 -5.79198200   -2.32997500    1.26621900
 H                 -4.64537500   -3.71036700    1.22862900
 S                 -0.81983300    0.87378300   -2.23814100
 O                  0.35878900    1.68980000   -2.58627800
 O                 -1.34672700   -0.15604700   -3.15884400
 C                 -2.17168500    1.99120400   -1.86362200
 C                 -1.88886800    3.30124500   -1.49164500
 C                 -3.47962100    1.53547700   -2.00374100
 C                 -2.94387700    4.15996500   -1.20882200
 H                 -0.85784700    3.64514700   -1.45953100
 C                 -4.52497800    2.40241200   -1.71322700
 H                 -3.66433000    0.52357300   -2.35636200
 C                 -4.25618100    3.70675500   -1.30728000
 H                 -2.74074900    5.18789900   -0.91995600
 H                 -5.55218200    2.06159900   -1.81273500
 H                 -5.07828400    4.38128700   -1.08043700
 C                  3.13164700    1.58498700    1.18841800
 C                  3.30312200    0.17379400    1.18931500
 C                  4.20253800    2.36809500    0.74930900
 C                  4.52294500   -0.35159900    0.75133600
 C                  5.40640200    1.82355900    0.31623000
 H                  4.10936100    3.44876700    0.73762400
 C                  5.56786600    0.44986000    0.31038300
 H                  4.66515800   -1.42813400    0.74450100
 H                  6.20657500    2.48073700   -0.01622200
 H                  6.49634600   -0.00323400   -0.02879900
 H                 -0.12130500   -2.53358800    1.67186700
 C                  2.23978500   -0.78187300    1.70426100
 H                  2.01454000   -0.45370900    2.73301300
 C                  2.22604700   -0.13533900   -1.62494700
 O                  3.04339800    0.53519600   -2.06233300
 C                  2.70915800   -2.22878600    1.85355100
 H                  2.90769700   -2.70302300    0.88387300
 H                  3.61468000   -2.28803800    2.46686300
 H                  1.93915300   -2.83195800    2.34257400
71
TSF1-F2Me
 C                 -0.60281700   -0.09345700   -0.63251300
 C                  0.81178700    0.37008400   -0.71543000
 C                  1.10082300    0.64711200    0.71898800
 C                 -1.58998900    0.93502000   -0.11735200
 H                 -2.36486700    1.16423000   -0.86045900
 H                 -2.15289000    0.56254900    0.76583900
 C                 -0.86439100    2.21731900    0.28867000
 C                  0.31679600    1.87668000    1.20989900
 H                  0.99647100    2.73856800    1.26264000
 C                  3.13304800    0.44927700   -1.79838500
 C                  3.59752300    1.90664600   -1.56837600
 H                  4.65464000    1.92383500   -1.27527200
 H                  3.50516800    2.46996300   -2.50548700
 H                  3.01394200    2.45363400   -0.82257600
 Rh                -0.27542000   -0.93195900    1.24266400
 C                  1.62430500    0.29098700   -1.78120500
 H                  1.16921100    0.00221300   -2.72962100
 C                  3.57734900    0.09688300   -3.22383100
 H                  3.08122400    0.77830200   -3.92523600
 H                  4.65962300    0.21593500   -3.35324400
 H                  3.29529900   -0.92400600   -3.50466400
 C                 -1.86416400   -2.24376900    1.76874700
 O                 -2.60351100   -2.96194800    2.25227600
 Cl                -0.41818400   -0.54952000    3.66179700
 C                 -0.48771400    2.96507100   -0.99282600
 C                 -1.83672600    3.10676400    1.05826400
 O                  0.72150400    3.52899000   -0.95656600
 C                  1.08827300    4.20090200   -2.16142000
 H                  2.06746200    4.64421300   -1.97523200
 H                  1.14387100    3.47912300   -2.98429600
 H                  0.35384800    4.97083500   -2.41191100
 O                 -1.24774200    3.05943700   -1.92644200
 O                 -2.90286600    2.75127900    1.49390200
 O                 -1.32457900    4.33102500    1.22048800
 C                 -2.13684700    5.23146900    1.97625200
 H                 -2.29832300    4.84255800    2.98568900
 H                 -1.58869500    6.17301000    2.01099200
 H                 -3.10790800    5.36839100    1.49199000
 S                 -1.17136000   -1.11755200   -2.03106400
 O                 -1.22017300   -0.21116800   -3.19672700
 O                 -0.35983100   -2.34860800   -2.04266300
 C                 -2.85633300   -1.57307500   -1.63214700
 C                 -3.89618400   -0.72107200   -1.99679200
 C                 -3.09315700   -2.79960600   -1.01943100
 C                 -5.20032700   -1.09046700   -1.69038500
 H                 -3.67790800    0.19992100   -2.53344700
 C                 -4.40233400   -3.15654400   -0.71656300
 H                 -2.25679700   -3.46381000   -0.81215800
 C                 -5.44924800   -2.29907700   -1.04358800
 H                 -6.02522400   -0.43775400   -1.96353500
 H                 -4.60420200   -4.10681100   -0.22865500
 H                 -6.47170400   -2.58066700   -0.80373900
 C                  3.71100200   -0.53594300   -0.76031700
 C                  3.39600700   -0.46870700    0.62119100
 C                  4.54319100   -1.57416100   -1.18781700
 C                  3.91784400   -1.43939900    1.48094300
 C                  5.05427200   -2.52912900   -0.31601800
 H                  4.81169800   -1.65408500   -2.23592200
 C                  4.73361000   -2.46823000    1.02897600
 H                  3.67119500   -1.39973200    2.53829000
 H                  5.69848300   -3.31720800   -0.69901800
 H                  5.11375400   -3.20882600    1.72842500
 H                 -0.05781300    1.70967400    2.23005100
 C                  2.54571700    0.64453400    1.20414800
 H                  2.95642800    1.58488300    0.80219500
 C                  0.86840000   -2.26602600    0.58671400
 O                  1.47013700   -3.19020500    0.27493000
 C                  2.65314400    0.78536800    2.71986400
 H                  2.15833900    1.70074500    3.05933500
 H                  2.17497600   -0.04192200    3.25381700
 H                  3.70480200    0.84991000    3.01868200
71
F2Me
 C                 -0.65944500    0.07651100   -0.84610000
 C                  0.82899500    0.23426200   -0.89539500
 C                  1.13265700    0.63310700    0.48970700
 C                 -1.39243800    1.40682200   -0.89935100
 H                 -1.51434500    1.72238800   -1.94562200
 H                 -2.38582600    1.34409300   -0.43806600
 C                 -0.55833200    2.45135200   -0.14235800
 C                  0.22321700    1.73467200    0.97679800
 H                  0.73413700    2.41713900    1.66308600
 C                  3.12450300   -0.50542200   -1.86339800
 C                  4.06258600    0.70132300   -2.05080600
 H                  3.83914500    1.19833800   -3.00374700
 H                  3.99603100    1.45614200   -1.26329600
 H                  5.10239200    0.35289800   -2.08696100
 Rh                -0.50482200   -0.50300700    1.19778500
 C                  1.64496300   -0.15249100   -1.88993000
 H                  1.14379500   -0.40682700   -2.82524100
 C                  3.32909800   -1.37177400   -3.11663900
 H                  3.05414800   -0.78573800   -4.00139800
 H                  4.37430000   -1.67733600   -3.23809100
 H                  2.69155500   -2.26377600   -3.09707000
 C                 -2.45007200   -0.92884500    1.75135700
 O                 -3.49513700   -1.13241400    2.15628300
 Cl                 0.02094000   -0.76751600    3.60629500
 C                  0.37664000    3.19048900   -1.09879900
 C                 -1.47770000    3.45872400    0.54473400
 O                  1.58981500    3.39053500   -0.56823200
 C                  2.50384400    4.07834400   -1.42160800
 H                  2.12361300    5.07384300   -1.66769500
 H                  3.43984600    4.15071600   -0.86553700
 H                  2.64978500    3.51551000   -2.34948000
 O                  0.04510300    3.57046600   -2.19256700
 O                 -2.55796600    3.18149000    1.00517600
 O                 -0.89728200    4.65554100    0.65064700
 C                 -1.66107300    5.64391300    1.34713700
 H                 -1.85526100    5.32105000    2.37386500
 H                 -1.05788100    6.55143400    1.33654100
 H                 -2.61684200    5.81046400    0.84281900
 S                 -1.29379600   -1.15158100   -2.02906800
 O                 -1.44373400   -0.44645000   -3.32073600
 O                 -0.46689900   -2.37160600   -1.91946000
 C                 -2.93528700   -1.57704900   -1.44064800
 C                 -3.98919600   -0.68842900   -1.63875600
 C                 -3.12797200   -2.82015500   -0.84425200
 C                 -5.25317000   -1.03527300   -1.17577200
 H                 -3.82279700    0.24663100   -2.16840900
 C                 -4.40038000   -3.16131200   -0.40013800
 H                 -2.28948300   -3.50675300   -0.75067100
 C                 -5.45434200   -2.26465000   -0.55224900
 H                 -6.08526100   -0.34955900   -1.31241900
 H                 -4.56843700   -4.12859700    0.06644600
 H                 -6.44579300   -2.53139000   -0.19443300
 C                  3.43312100   -1.29561000   -0.57523700
 C                  3.15156000   -0.79873100    0.71946200
 C                  3.97186100   -2.58287800   -0.66834900
 C                  3.37328500   -1.61385600    1.83257800
 C                  4.20690100   -3.37555100    0.44926700
 H                  4.20833300   -3.00048400   -1.64135400
 C                  3.89073800   -2.89606200    1.70963400
 H                  3.10741700   -1.24660000    2.82045900
 H                  4.62308000   -4.37240500    0.32277100
 H                  4.04270600   -3.50840400    2.59494400
 H                 -0.61527200    1.34497600    1.68009900
 C                  2.56986500    0.58414900    0.94871100
 H                  3.06672200    1.27327000    0.24902300
 C                  0.18265600   -2.26348200    0.88754400
 O                  0.55519100   -3.34213100    0.84255300
 C                  2.81938000    1.15781900    2.33927900
 H                  2.16455300    0.71542000    3.09875600
 H                  3.86034200    0.98552300    2.63134200
 H                  2.66552600    2.24346300    2.33923400
71
TSF2-F3Me
 C                 -0.69834600   -0.11574900   -0.81672800
 C                  0.77847700    0.12148000   -1.00230400
 C                  1.17193000    0.80234300    0.25017900
 C                 -1.50796900    1.15000300   -1.02282700
 H                 -1.57369100    1.39554900   -2.09203600
 H                 -2.52704000    1.04529500   -0.63207300
 C                 -0.80841100    2.28389600   -0.25523500
 C                  0.19799400    1.70183000    0.73367700
 H                  0.44799100    2.31542500    1.59740700
 C                  3.07911300   -0.43930800   -2.04677800
 C                  3.72780700    0.90439500   -2.43512200
 H                  3.41063800    1.18164200   -3.44838800
 H                  3.46335800    1.74074300   -1.78414400
 H                  4.82042400    0.80509300   -2.43680500
 Rh                -0.40136900   -0.42335000    1.27791500
 C                  1.56194200   -0.35910300   -1.97996500
 H                  1.04570900   -0.84064600   -2.81118100
 C                  3.37891800   -1.38005600   -3.22387400
 H                  2.93401300   -0.96250200   -4.13443500
 H                  4.45585100   -1.48294000   -3.40002000
 H                  2.94522400   -2.37488700   -3.07153900
 C                 -2.00943500   -1.27445700    1.97404000
 O                 -2.93088800   -1.67065300    2.51933600
 Cl                 0.36093000   -0.39108500    3.64393600
 C                 -0.10725700    3.23277900   -1.23814900
 C                 -1.82954900    3.13075800    0.50908800
 O                  1.17176400    3.46128800   -0.92126600
 C                  1.86024100    4.34544900   -1.80815600
 H                  1.33434600    5.30130700   -1.88053100
 H                  2.85520700    4.48178300   -1.38187100
 H                  1.92935700    3.90108800   -2.80611200
 O                 -0.67309800    3.72808300   -2.17933700
 O                 -2.97643200    2.82800900    0.71689600
 O                 -1.24787300    4.24508100    0.96571200
 C                 -2.09408500    5.09647900    1.74325300
 H                 -2.43115000    4.57531000    2.64370600
 H                 -1.48844900    5.96345600    2.00661600
 H                 -2.96802800    5.39855900    1.15971600
 S                 -1.31493500   -1.51261000   -1.80205000
 O                 -1.36110400   -1.03636500   -3.20340800
 O                 -0.54273300   -2.71819100   -1.43459100
 C                 -3.00912800   -1.78738200   -1.28092400
 C                 -4.02384700   -0.98183500   -1.79366700
 C                 -3.28315700   -2.86278300   -0.44267000
 C                 -5.33565600   -1.23372900   -1.41187000
 H                 -3.78691200   -0.18929000   -2.49917000
 C                 -4.60101300   -3.11021200   -0.07521200
 H                 -2.46820900   -3.50008100   -0.10594300
 C                 -5.62057000   -2.29092600   -0.55032100
 H                 -6.13902800   -0.61092000   -1.79642300
 H                 -4.83056600   -3.94377800    0.58349200
 H                 -6.64955500   -2.48551100   -0.25769000
 C                  3.61283700   -1.01530700   -0.71706600
 C                  3.35239100   -0.42479700    0.54401100
 C                  4.33871500   -2.21088700   -0.72674700
 C                  3.78653800   -1.06345200    1.70828500
 C                  4.77974900   -2.82749600    0.43884700
 H                  4.56896600   -2.69632500   -1.66922000
 C                  4.48899900   -2.26040600    1.66855400
 H                  3.54187600   -0.62748000    2.67353500
 H                  5.33896000   -3.75810300    0.37542200
 H                  4.80400500   -2.73778000    2.59310300
 H                 -1.22309500    0.88567000    1.61717500
 C                  2.61738300    0.89272900    0.67633100
 H                  3.02334300    1.56304700   -0.09624800
 C                  0.70794800   -2.17547500    1.06667000
 O                  1.22491400   -3.18654500    1.11131500
 C                  2.83749200    1.62903200    1.99328700
 H                  2.28577800    1.17468400    2.82454100
 H                  3.90398700    1.63475200    2.23954800
 H                  2.52474800    2.67528500    1.90038100
71
F3Me
 C                 -0.69958000   -0.19840500   -0.78973800
 C                  0.76135200    0.08458200   -1.05043000
 C                  1.17839500    0.88858500    0.11872400
 C                 -1.56012500    1.02315000   -1.04514800
 H                 -1.61303000    1.23164900   -2.12324000
 H                 -2.58278200    0.88256900   -0.67636400
 C                 -0.93553000    2.20963500   -0.28783800
 C                  0.19102200    1.73782600    0.61922700
 H                  0.42974300    2.37573100    1.46671700
 C                  3.05425200   -0.44178500   -2.11867400
 C                  3.59623800    0.92030000   -2.60324900
 H                  3.31364000    1.06910600   -3.65245000
 H                  3.20486200    1.78175800   -2.05642000
 H                  4.69155200    0.93571800   -2.54198700
 Rh                -0.32658500   -0.38224700    1.30913600
 C                  1.53811300   -0.44782900   -2.00766400
 H                  1.02642700   -1.02328500   -2.77928400
 C                  3.38811900   -1.43003000   -3.24557500
 H                  2.89254300   -1.10085500   -4.16588200
 H                  4.46546000   -1.46869900   -3.44471600
 H                  3.02988700   -2.44173000   -3.02465000
 C                 -1.71689700   -1.46568500    2.07239500
 O                 -2.53035900   -2.01715500    2.65458300
 Cl                 0.51887000   -0.15505700    3.62819800
 C                 -0.42736600    3.25440800   -1.29123800
 C                 -1.99447300    2.93419500    0.55185900
 O                  0.87238300    3.53817200   -1.15203200
 C                  1.36569200    4.52525800   -2.06111600
 H                  0.79534900    5.45299700   -1.96360500
 H                  2.41053800    4.68574700   -1.79320400
 H                  1.28361400    4.16688000   -3.09146800
 O                 -1.14949100    3.76630800   -2.10924400
 O                 -3.12007100    2.55596600    0.75060900
 O                 -1.47168200    4.05237900    1.06661900
 C                 -2.35293100    4.81180800    1.89801500
 H                 -2.64759000    4.22640500    2.77353500
 H                 -1.79187300    5.69589700    2.20054500
 H                 -3.24967200    5.09569400    1.34044300
 S                 -1.29371400   -1.66870900   -1.67456600
 O                 -1.30681400   -1.30640400   -3.11120000
 O                 -0.52793400   -2.83850100   -1.19404000
 C                 -3.00293800   -1.90966100   -1.18629000
 C                 -4.00317300   -1.16783400   -1.81190100
 C                 -3.30268700   -2.91023300   -0.26876800
 C                 -5.32716900   -1.40069900   -1.46275000
 H                 -3.74400300   -0.43906600   -2.57585000
 C                 -4.63177500   -3.13562300    0.07177700
 H                 -2.49817400   -3.51125600    0.14856700
 C                 -5.63792000   -2.37591900   -0.51753100
 H                 -6.11956500   -0.82773100   -1.93706900
 H                 -4.88016800   -3.90927000    0.79374500
 H                 -6.67635700   -2.55502200   -0.24926300
 C                  3.66041800   -0.90257300   -0.77369000
 C                  3.42358300   -0.22952700    0.44961500
 C                  4.43987300   -2.06279300   -0.72422300
 C                  3.94574700   -0.74553400    1.63855900
 C                  4.96760300   -2.55736800    0.46376000
 H                  4.65149800   -2.61285400   -1.63503300
 C                  4.71388700   -1.90172000    1.65717500
 H                  3.71569900   -0.24803500    2.57767600
 H                  5.56996600   -3.46271000    0.44641900
 H                  5.10059000   -2.28427200    2.59846000
 H                 -1.41208100    0.68676600    1.66044300
 C                  2.62827700    1.05590300    0.50675500
 H                  2.99739400    1.68024700   -0.32025200
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71
TSF3-F4Me
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71
F4Me
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71
TSF4-product3Me
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65
product3Me
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71
G1Me
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TSG1-product4Me
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65
product4Me
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55
Me-1Me
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61
Me-A1Me
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61
Me-C1Me
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61
Me-TSC1-D1Me
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 C                  2.15268100    3.33874500   -0.17514000
 H                  3.10184200    3.86056100   -0.00048300
 H                  1.57392200    3.93056000   -0.89607300
 H                  1.59111800    3.33181400    0.76659200
 Rh                 1.04229000   -0.78786900   -0.40077900
 C                  1.06117400    1.22188500   -1.05554900
 H                  0.88545200    1.27260700   -2.13632600
 C                  3.19466400    2.03702200   -2.02222700
 H                  2.63686400    2.64298800   -2.74859800
 H                  4.16925500    2.51394100   -1.87139600
 H                  3.37206500    1.04950100   -2.46716400
 C                 -4.04923100    0.50559100    1.35486200
 C                 -3.13294200   -0.24423500   -0.80195300
 O                 -5.16010100    0.60512300    0.61116600
 C                 -6.38062200    0.65126500    1.34825200
 H                 -7.17635700    0.74050600    0.60833100
 H                 -6.50504600   -0.26067100    1.93932400
 H                 -6.38766400    1.51063000    2.02506700
 O                 -4.05154600    0.47708000    2.56041600
 O                 -3.18282900    0.21542000   -1.91709600
 O                 -3.40341400   -1.52179600   -0.50266700
 C                 -3.92346100   -2.31013500   -1.57327100
 H                 -4.87285900   -1.88890600   -1.91989800
 H                 -3.22181900   -2.34377100   -2.41057900
 H                 -4.07390100   -3.30862000   -1.16232800
 C                  3.20753300    1.09764400    0.28284300
 C                  2.62231100   -0.04647700    0.85503000
 C                  4.52640700    1.39971600    0.61273500
 C                  3.36374500   -0.89834600    1.67364000
 C                  5.25778500    0.57214600    1.46347500
 H                  5.00434700    2.28660200    0.19711900
 C                  4.68509100   -0.58716600    1.97771600
 H                  2.90065300   -1.81330000    2.04177600
 H                  6.28598900    0.82768000    1.70977600
 H                  5.26760900   -1.25177500    2.61159300
 C                  0.81345200    0.46299700    1.73551700
 H                  1.32299000    1.41780900    1.83836800
 C                 -0.29797000   -1.44731900   -1.68749300
 O                 -0.92778300   -1.96411700   -2.49016000
 C                  2.56252900   -1.57719000   -1.41696400
 O                  3.51304900   -1.99989400   -1.88912700
 Cl                 0.70655200   -2.98831000    0.78704700
 C                  0.72120600   -0.31550000    3.00623200
 H                  1.65329500   -0.26417400    3.57455700
 H                 -0.07329900    0.12600500    3.62419000
 H                  0.46705900   -1.36544600    2.82049100
 C                 -1.33261400    3.06350000   -1.87292500
 H                 -1.67732700    4.07184300   -1.60468300
 H                 -0.36262200    3.16474500   -2.37127900
 H                 -2.05629900    2.66013900   -2.59515100
61
Me-D1Me
 C                 -1.35281800    2.22100400   -0.60528600
 C                 -0.25215300    1.53308700   -0.26112700
 C                 -0.22560400    0.46039900    0.75921100
 C                 -2.63024600    1.94201700    0.13868900
 H                 -2.66343300    2.46746500    1.10626600
 H                 -3.49085700    2.28600200   -0.44860600
 C                 -2.77310200    0.43411300    0.41175900
 C                 -1.56900500   -0.07643400    1.21320500
 H                 -1.76331300    0.25765000    2.23951200
 H                 -1.56541200   -1.17330800    1.25439800
 C                  2.29265800    2.09720600   -0.51302900
 C                  2.00299400    3.42843000    0.19228300
 H                  2.94418600    3.89260900    0.51434500
 H                  1.50078900    4.11925500   -0.49730400
 H                  1.35752800    3.32338300    1.06844800
 Rh                 1.11251100   -0.66651700   -0.43145800
 C                  1.01971400    1.39387700   -1.01901800
 H                  0.90089200    1.50796600   -2.10158700
 C                  3.13926500    2.42018900   -1.74648100
 H                  2.55381800    3.06371400   -2.41448800
 H                  4.05585200    2.96743900   -1.49745300
 H                  3.41107300    1.51488500   -2.30453800
 C                 -4.02943900    0.25603100    1.26464100
 C                 -3.00613500   -0.29913000   -0.90223700
 O                 -5.12517900    0.17330300    0.49625400
 C                 -6.35766800    0.07323500    1.20674200
 H                 -7.13774800   -0.00011800    0.44855700
 H                 -6.35994200   -0.81355600    1.84721700
 H                 -6.51288700    0.95673100    1.83298700
 O                 -4.05916100    0.26822400    2.47058400
 O                 -3.16661200    0.22328400   -1.97865900
 O                 -3.07119600   -1.62117400   -0.69081000
 C                 -3.54478800   -2.39160700   -1.79379000
 H                 -4.59284900   -2.14138500   -1.99319300
 H                 -2.95588500   -2.19209300   -2.69219600
 H                 -3.45108600   -3.43590100   -1.49561600
 C                  2.99213600    1.10171200    0.41923200
 C                  2.25981700    0.31883600    1.36854200
 C                  4.36416200    0.86152100    0.27453300
 C                  2.94804400   -0.72765500    2.02433500
 C                  5.01548400   -0.14056000    0.97671100
 H                  4.93812000    1.46140000   -0.42480400
 C                  4.29537000   -0.96770100    1.83151900
 H                  2.39505300   -1.38374700    2.68685600
 H                  6.08294200   -0.29239700    0.83286000
 H                  4.77923100   -1.79105600    2.34939500
 C                  0.82714800    0.69034500    1.86765400
 H                  0.85384600    1.77223200    2.06870100
 C                 -0.05567100   -1.17544300   -1.80868100
 O                 -0.63430600   -1.56039400   -2.72236200
 C                  2.80479200   -1.59648000   -1.30848700
 O                  3.71100000   -2.20115000   -1.64337300
 Cl                 0.77239600   -2.86490800    0.73733000
 C                  0.50279100    0.01530100    3.19436600
 H                  1.32486700    0.15592700    3.90450300
 H                 -0.38610300    0.46393600    3.64611200
 H                  0.31747000   -1.05926500    3.07758200
 C                 -1.42893800    3.16959000   -1.75325100
 H                 -1.83573000    4.14060400   -1.43848300
 H                 -0.45242100    3.35044500   -2.21627600
 H                 -2.11091600    2.76985300   -2.51748300
61
Me-TSD1-D2Me
 C                  1.31763200   -0.68465600    2.05200400
 C                  0.23184900   -0.37507600    1.31757200
 C                  0.28700100    0.00206600   -0.10546300
 C                  2.70190600   -0.59465800    1.49090500
 H                  3.36862100   -0.07508400    2.19227400
 H                  3.09503600   -1.62558500    1.41431100
 C                  2.80071500    0.06330100    0.10760300
 C                  1.59958500   -0.36746000   -0.77086200
 H                  1.70649200    0.01218700   -1.78833100
 C                 -2.12076000    0.44073900    2.01085500
 C                 -1.37597300    1.38975800    2.96928600
 H                 -2.06036500    2.17109100    3.32356200
 H                 -1.00156200    0.84343500    3.84538200
 H                 -0.51519800    1.87682800    2.49615900
 Rh                -1.32209100   -1.41362700   -0.43767300
 C                 -1.18531600   -0.71495300    1.59592600
 H                 -1.27489400   -1.53536300    2.31607200
 C                 -3.26158000   -0.20925800    2.80456100
 H                 -2.83294400   -0.82268300    3.60620500
 H                 -3.91664500    0.52037700    3.29114700
 H                 -3.87559300   -0.86202600    2.17065800
 C                 -0.17345800   -2.78082900    0.06347300
 O                  0.49525000   -3.65937600    0.39550100
 Cl                -1.10493600   -1.57594200   -2.86810100
 C                  2.86332400    1.57725900    0.25972800
 C                  4.08372800   -0.41513200   -0.56425500
 O                  3.40973700    2.14489300   -0.82697900
 C                  3.45918900    3.57102200   -0.80333100
 H                  3.93907300    3.87236700   -1.73448500
 H                  2.44739800    3.98669000   -0.74101400
 H                  4.03427500    3.91881600    0.05937000
 O                  2.44892900    2.20499200    1.20395500
 O                  4.15162000   -1.06580300   -1.57487800
 O                  5.14815900   -0.04448600    0.16432200
 C                  6.40958800   -0.44721900   -0.36659000
 H                  6.55726800   -0.02307200   -1.36424900
 H                  7.16270100   -0.06920900    0.32538200
 H                  6.46726100   -1.53723700   -0.43863000
 C                 -2.64154700    1.25477900    0.82115100
 C                 -1.87900600    1.54109900   -0.34250700
 C                 -3.96567600    1.70450100    0.86411300
 C                 -2.54735900    2.11906300   -1.43081200
 C                 -4.58728200    2.33520700   -0.20552300
 H                 -4.55528800    1.53131600    1.75847200
 C                 -3.87979100    2.50587000   -1.38223300
 H                 -2.02075900    2.26820900   -2.36558800
 H                 -5.62256300    2.65628600   -0.12072300
 H                 -4.34602700    2.94575000   -2.26018900
 H                  1.68374700   -1.45418800   -0.86771000
 C                 -0.34422500    1.37017600   -0.46115100
 H                  0.06715100    2.02375600    0.33296300
 C                 -3.34691500   -0.92434500   -0.94320500
 O                 -4.41472600   -0.86934200   -1.33309900
 C                  0.18302000    1.92937000   -1.78024500
 H                 -0.13056300    1.31611400   -2.63536200
 H                 -0.17395900    2.95299500   -1.92662200
 H                  1.27245700    1.97901100   -1.78883800
 C                  1.23762300   -1.26696000    3.42420800
 H                  1.94046100   -0.76992100    4.10558000
 H                  0.23617900   -1.19308700    3.85930300
 H                  1.51684800   -2.33258700    3.40609700
61
Me-D2Me
 C                  1.11077000   -0.24103600    2.16080500
 C                  0.08170700   -0.11308900    1.30571400
 C                  0.21559400   -0.06550200   -0.16187600
 C                  2.53149300   -0.18837900    1.67919200
 H                  3.12099200    0.51893200    2.27755700
 H                  2.97568900   -1.18477000    1.86070000
 C                  2.69843700    0.14858500    0.19036600
 C                  1.58317700   -0.51615500   -0.64826400
 H                  1.74474500   -0.31352300   -1.71077600
 C                 -2.44417000    0.44459000    1.60376600
 C                 -2.21470300    1.05616400    3.00463400
 H                 -2.99251200    1.78602400    3.25356900
 H                 -2.23765100    0.27132400    3.77265500
 H                 -1.24445000    1.56480900    3.05199800
 Rh                -1.20932200   -1.67797000   -0.39122000
 C                 -1.32368100   -0.56972200    1.43542300
 H                 -1.45373600   -1.34743800    2.20222800
 C                 -3.77744600   -0.31946000    1.63256200
 H                 -3.69492100   -1.17803400    2.31102800
 H                 -4.60543900    0.29684700    1.99567900
 H                 -4.05954200   -0.70516800    0.64675000
 C                 -0.05911300   -2.93306600    0.59400300
 O                  0.58007300   -3.66303900    1.19513300
 Cl                -1.64630000   -3.42224600   -2.01327900
 C                  2.72893900    1.65879000   -0.00819700
 C                  4.04166100   -0.41602200   -0.26159400
 O                  2.95565200    1.95153100   -1.30181600
 C                  2.96276000    3.34158400   -1.61607900
 H                  3.19879400    3.41028300   -2.67854500
 H                  1.98012100    3.78601400   -1.41576300
 H                  3.71106500    3.87079300   -1.01945800
 O                  2.56191800    2.49027500    0.84760400
 O                  4.19681800   -1.40530800   -0.93147500
 O                  5.04576600    0.31259200    0.24706600
 C                  6.35561100   -0.15588800   -0.07298900
 H                  6.49609200   -0.18933800   -1.15711600
 H                  7.04908400    0.55162600    0.38200500
 H                  6.51251400   -1.16028300    0.33146000
 C                 -2.47393800    1.60666400    0.60178100
 C                 -1.52629900    1.93073600   -0.38958400
 C                 -3.56202700    2.48695900    0.76683900
 C                 -1.68911100    3.14669300   -1.08411100
 C                 -3.72249000    3.65326600    0.04567700
 H                 -4.31408700    2.24822500    1.51475200
 C                 -2.75270900    4.00283900   -0.88772100
 H                 -0.93183300    3.42216900   -1.81858100
 H                 -4.58591100    4.28965500    0.22297600
 H                 -2.82496100    4.92744300   -1.45499100
 H                  1.72338300   -1.59638700   -0.52946400
 C                 -0.28797500    1.17408900   -0.87967500
 H                  0.51714400    1.90440900   -0.68537800
 C                 -2.58076900   -0.70483000   -1.39311500
 O                 -3.42970700   -0.29339000   -2.03583500
 C                 -0.31626000    0.96252500   -2.41918600
 H                 -1.22808300    1.36580400   -2.86824400
 H                  0.53197700    1.45440400   -2.90851400
 H                 -0.26714900   -0.09961500   -2.68747600
 C                  0.95554600   -0.59924500    3.60222900
 H                  1.47089600    0.12568900    4.24669100
 H                 -0.09135400   -0.64118900    3.91634900
 H                  1.41153300   -1.57969000    3.80953100
61
Me-TSD2-D3Me
 C                 -1.15564500    0.70992500    1.88768600
 C                 -0.06417700    0.23467500    1.21406800
 C                 -0.14378800   -0.26664600   -0.15988900
 C                 -2.54075500    0.61901200    1.33257900
 H                 -3.23133200    0.26019500    2.10752700
 H                 -2.87592000    1.64425200    1.08649700
 C                 -2.65983200   -0.24547700    0.07882400
 C                 -1.45975900    0.05477600   -0.84519300
 H                 -1.58577800   -0.42728500   -1.81456300
 C                  2.34898100   -0.56623000    1.83344200
 C                  1.68053600   -1.58944000    2.77375700
 H                  2.41036900   -2.34613300    3.08794000
 H                  1.30018600   -1.08728100    3.67393300
 H                  0.83281900   -2.10787600    2.31120200
 Rh                 1.09565100    1.54549400   -0.33301400
 C                  1.34137700    0.55214200    1.52589100
 H                  1.42026700    1.31061600    2.30972800
 C                  3.47161900    0.10230100    2.63651500
 H                  3.03644900    0.62111800    3.49893700
 H                  4.18871300   -0.62112100    3.03826000
 H                  4.01326900    0.84171400    2.03281500
 C                  0.23718900    3.29811400    0.58409600
 O                 -0.29537200    4.25869600    0.88708200
 Cl                 0.28043000    2.67826200   -2.37387500
 C                 -2.70390100   -1.71631600    0.47422100
 C                 -3.95122500    0.08880300   -0.65987200
 O                 -3.22033700   -2.46049300   -0.51572200
 C                 -3.21869800   -3.86821100   -0.27925800
 H                 -3.68010000   -4.32179000   -1.15652500
 H                 -2.19172700   -4.23053800   -0.15657300
 H                 -3.78565700   -4.10739000    0.62460400
 O                 -2.29913200   -2.17503500    1.51474300
 O                 -4.03757000    0.46550800   -1.79895500
 O                 -4.99991900   -0.08450800    0.16084100
 C                 -6.27332400    0.17978300   -0.42691100
 H                 -6.45668700   -0.50176900   -1.26279400
 H                 -7.00951000    0.02288700    0.36191400
 H                 -6.32019100    1.20774400   -0.79762200
 C                  2.88222400   -1.28776200    0.59650000
 C                  2.05594900   -1.73498400   -0.46455800
 C                  4.25924400   -1.51341700    0.49574600
 C                  2.67382400   -2.34431300   -1.56345300
 C                  4.84669400   -2.13628600   -0.59640100
 H                  4.91554700   -1.18162800    1.29230500
 C                  4.04423200   -2.54736900   -1.64413800
 H                  2.08131700   -2.65985300   -2.41352400
 H                  5.92403100   -2.28038200   -0.62413100
 H                  4.46946300   -3.01517200   -2.52856300
 H                 -1.50247500    1.13057600   -1.06358100
 C                  0.52503500   -1.63111200   -0.46636900
 H                  0.19163800   -2.24269400    0.39406600
 C                  2.52055100    0.89482800   -1.34867600
 O                  3.41614700    0.71055400   -2.04638900
 C                 -0.08529200   -2.30155900   -1.69751100
 H                  0.13913600   -1.74904900   -2.61932500
 H                  0.29854400   -3.32006500   -1.80194800
 H                 -1.16998200   -2.38692400   -1.61875300
 C                 -1.08395600    1.36794700    3.22196100
 H                 -0.07018900    1.44044400    3.62328800
 H                 -1.51283300    2.38113600    3.17830400
 H                 -1.69410400    0.81168500    3.94694500
61
Me-D3Me
 C                  0.92919500   -1.03482200    1.29338700
 C                  0.08464100    0.12745900    1.09443400
 C                  0.19096600    0.78922600   -0.16942500
 C                  2.25966100   -1.12586500    0.58160200
 H                  3.03730100   -1.37638100    1.31267700
 H                  2.22129400   -1.93948300   -0.15836500
 C                  2.63083200    0.17052600   -0.12572000
 C                  1.45867600    0.64849400   -0.98006800
 H                  1.74035900    1.58223300   -1.46618700
 C                 -2.50172300    0.81031600    1.67104100
 C                 -2.28323700    2.00345400    2.62744300
 H                 -3.22572000    2.55013500    2.75380200
 H                 -1.96204200    1.64385900    3.61331300
 H                 -1.53010400    2.71401700    2.27406000
 Rh                -0.82865400   -1.35552100   -0.04588000
 C                 -1.24281800   -0.05528500    1.64816300
 H                 -1.22197300   -0.64936500    2.56098100
 C                 -3.55868900   -0.07939700    2.34857900
 H                 -3.17151000   -0.45130500    3.30426500
 H                 -4.47280600    0.47717700    2.57799500
 H                 -3.81906800   -0.94519000    1.72700000
 C                 -1.28819400   -3.09762200    0.68313500
 O                 -1.49051900   -4.12110400    1.15709000
 Cl                 0.39665600   -2.42971400   -1.93064100
 C                  2.99482600    1.22609600    0.91828700
 C                  3.84974500   -0.03741200   -1.01664500
 O                  3.32568500    2.38475600    0.32355100
 C                  3.68363600    3.43930500    1.21421800
 H                  3.95598200    4.28789600    0.58597200
 H                  2.83912100    3.69756300    1.86112400
 H                  4.52639600    3.14151400    1.84484000
 O                  2.98484800    1.07353700    2.11535900
 O                  3.88778900    0.11733900   -2.20955300
 O                  4.90083500   -0.42382400   -0.27440800
 C                  6.10071100   -0.65971900   -1.00853100
 H                  6.42692800    0.25373200   -1.51502900
 H                  6.84452800   -0.97888800   -0.27792400
 H                  5.94390900   -1.43804300   -1.76098800
 C                 -2.99342500    1.29639800    0.30366700
 C                 -2.12452600    1.84377300   -0.66331000
 C                 -4.35188000    1.20654300   -0.01642500
 C                 -2.63655300    2.21910100   -1.90634200
 C                 -4.85190000    1.60089700   -1.25231000
 H                 -5.05471300    0.80479700    0.70594900
 C                 -3.98586100    2.09562400   -2.21283000
 H                 -1.96809200    2.62110900   -2.66209300
 H                 -5.91529900    1.50624700   -1.45844900
 H                 -4.35027000    2.39173400   -3.19335400
 H                  1.31755700   -0.08556100   -1.78802200
 C                 -0.65499000    2.06537300   -0.35376000
 H                 -0.63383000    2.53527000    0.63976500
 C                 -2.34562700   -1.18500100   -1.35917800
 O                 -3.14390300   -1.18742200   -2.17585800
 C                 -0.01085900    3.10318000   -1.27070600
 H                  0.13521900    2.74469900   -2.29584800
 H                 -0.64381000    3.99583700   -1.31136300
 H                  0.96756500    3.40659100   -0.88351700
 C                  0.95501300   -1.83488400    2.56901000
 H                  1.35855500   -2.83308900    2.36156100
 H                  1.64476400   -1.34474900    3.27095600
 H                 -0.00754200   -1.96959800    3.06665200
61
Me-TSD3-F1Me
 C                 -0.73815600   -0.60342500   -1.42053800
 C                  0.13740300    0.36682400   -0.75979300
 C                  0.05071600    0.20178300    0.69678900
 C                 -2.17899600   -0.65412400   -0.97147000
 H                 -2.80767200   -0.39973300   -1.83530800
 H                 -2.44709000   -1.66883400   -0.65569000
 C                 -2.44693500    0.34455300    0.15404900
 C                 -1.37373100    0.26091300    1.24488700
 H                 -1.47674100    1.14589700    1.89048000
 C                  1.82783300    2.27848900   -0.96831100
 C                  0.93127600    3.35500600   -0.32391200
 H                  1.55797100    4.13447300    0.12758400
 H                  0.30672400    3.81835900   -1.09843500
 H                  0.26031700    2.96501500    0.44561800
 Rh                 0.59709000   -1.76278800   -0.11514100
 C                  1.00246300    1.13612900   -1.49095600
 H                  1.03464300    0.97110200   -2.56865300
 C                  2.48268700    2.94744500   -2.18128600
 H                  1.69575100    3.29867100   -2.85887300
 H                  3.08363700    3.81669700   -1.89119000
 H                  3.11789300    2.25388700   -2.74448600
 C                  0.68825200   -3.43742600   -1.14350800
 O                  0.60358400   -4.41677300   -1.73374200
 Cl                -1.14522300   -2.94388600    1.09721100
 C                 -2.51514400    1.74729000   -0.45803400
 C                 -3.81525300    0.07285800    0.77448000
 O                 -2.79206000    2.65939300    0.48633300
 C                 -2.96083600    3.99379300    0.01515900
 H                 -3.26042300    4.58451500    0.88132000
 H                 -2.02402000    4.37864300   -0.40034300
 H                 -3.72908600    4.03238200   -0.76261000
 O                 -2.36196200    2.02316900   -1.62390900
 O                 -4.02988900   -0.22819900    1.91888200
 O                 -4.77541600    0.21963300   -0.15589200
 C                 -6.10271700   -0.01553100    0.31007100
 H                 -6.35481300    0.67855300    1.11754800
 H                 -6.75729000    0.14167900   -0.54764500
 H                 -6.20211900   -1.03772600    0.68662000
 C                  2.85826300    1.70376800    0.02097100
 C                  2.49015200    1.00356500    1.20100500
 C                  4.21807500    1.83458400   -0.27787900
 C                  3.52112800    0.50342100    2.00832000
 C                  5.21813800    1.32623900    0.54088600
 H                  4.52196100    2.36015500   -1.17712400
 C                  4.86512400    0.65447700    1.69809000
 H                  3.26973700   -0.04315800    2.91038100
 H                  6.26195800    1.46075400    0.26761600
 H                  5.62303200    0.23972400    2.35810000
 H                 -1.60828000   -0.60681100    1.86912600
 C                  1.04958300    0.83157300    1.67187900
 H                  0.68246000    1.85408200    1.87853900
 C                  2.67824200   -1.46767100   -0.20715700
 O                  3.75701300   -1.59379200   -0.57110400
 C                  0.93691200    0.10084800    3.01306200
 H                  1.26834600   -0.94214700    2.92842400
 H                  1.51912800    0.60144500    3.79355800
 H                 -0.10007100    0.07802100    3.35511400
 C                 -0.56058500   -0.96630500   -2.86179300
 H                 -1.09994300   -1.89583000   -3.07931700
 H                 -1.01533900   -0.17834100   -3.48181800
 H                  0.48552100   -1.09187400   -3.15442200
61
Me-F1Me
 C                 -0.53057000   -0.32328000   -1.44664600
 C                  0.27428100    0.67284100   -0.69847400
 C                  0.16449200    0.15778100    0.69268700
 C                 -2.00488100   -0.35782400   -1.07671600
 H                 -2.57005700   -0.00354300   -1.94903200
 H                 -2.34985700   -1.37640000   -0.87205000
 C                 -2.28664800    0.57412500    0.10594400
 C                 -1.24591200    0.41183800    1.22735800
 H                 -1.23538200    1.33267400    1.82950000
 C                  2.06854200    2.46347200   -0.49483200
 C                  1.38394600    3.44191500    0.48010600
 H                  2.11937200    3.88239600    1.16563400
 H                  0.92207600    4.25882100   -0.08900000
 H                  0.58670100    2.98716900    1.07161200
 Rh                 0.29453800   -1.85201500   -0.13584400
 C                  1.06204700    1.61035300   -1.24318100
 H                  1.03873900    1.72447600   -2.32947100
 C                  2.76573300    3.34064200   -1.54088600
 H                  2.01121900    3.95885800   -2.04141200
 H                  3.50055200    4.01449700   -1.08435900
 H                  3.26623600    2.74668700   -2.31425600
 C                  0.05105200   -3.67544600   -1.07726300
 O                 -0.23039900   -4.66127600   -1.57620200
 Cl                -1.43571500   -2.78960700    1.26597300
 C                 -2.31632900    2.00687300   -0.45842500
 C                 -3.68244200    0.34178000    0.68434400
 O                 -2.37484200    2.91428300    0.52435600
 C                 -2.45195700    4.26837800    0.08542900
 H                 -2.43358500    4.88067800    0.98739000
 H                 -1.60400800    4.50859800   -0.56351300
 H                 -3.37648700    4.43752300   -0.47501500
 O                 -2.33393000    2.29549300   -1.63069500
 O                 -3.95436000    0.27718300    1.85481600
 O                 -4.58986900    0.25379900   -0.30170300
 C                 -5.93113000    0.04565600    0.13694800
 H                 -6.26080700    0.87379400    0.77146900
 H                 -6.53951500   -0.00943100   -0.76622200
 H                 -6.00650600   -0.88344000    0.70941900
 C                  3.05437100    1.49794000    0.20008600
 C                  2.65118300    0.54582800    1.17668800
 C                  4.39358000    1.48996900   -0.19958000
 C                  3.60691100   -0.34663400    1.67423200
 C                  5.32504600    0.58929400    0.30496800
 H                  4.74079500    2.20776700   -0.93514100
 C                  4.92830600   -0.34383200    1.24614700
 H                  3.31029000   -1.07860700    2.41994900
 H                  6.35456800    0.62648000   -0.04365300
 H                  5.63493500   -1.06227300    1.65489800
 H                 -1.57972900   -0.38414200    1.89688200
 C                  1.23702800    0.48469000    1.73070700
 H                  1.00657100    1.49987700    2.09363800
 C                  1.99963100   -1.51029300   -0.90133100
 O                  3.01329800   -1.45688100   -1.43959900
 C                  1.07707900   -0.41074200    2.95824800
 H                  1.20533900   -1.47380500    2.71684600
 H                  1.79127300   -0.13792700    3.74281200
 H                  0.07181800   -0.30587200    3.37623200
 C                 -0.26507600   -0.57323800   -2.89776300
 H                 -0.77718100   -1.47976500   -3.24294800
 H                 -0.68383500    0.27352000   -3.46507700
 H                  0.80053800   -0.64792800   -3.13421900
61
Me-TSF1-F2Me
 C                 -0.52590800   -0.23562400   -1.67440400
 C                  0.18353300    0.75882200   -0.81940800
 C                  0.03920200    0.20760800    0.54830300
 C                 -2.01932300   -0.34578700   -1.41030800
 H                 -2.57877200    0.03319300   -2.27812900
 H                 -2.34812900   -1.39236200   -1.28172400
 C                 -2.40960700    0.42463900   -0.15488500
 C                 -1.42798900    0.04586400    0.96218300
 H                 -1.62815000    0.63527900    1.86532200
 C                  2.06820600    2.53042000   -0.57441500
 C                  1.52057400    3.67997600    0.29271300
 H                  2.35467400    4.20723700    0.77295100
 H                  0.98987200    4.39833900   -0.34558600
 H                  0.82663100    3.37068200    1.07711600
 Rh                 0.08952900   -1.74631100   -0.30353000
 C                  0.99332100    1.72620900   -1.28952300
 H                  0.96392500    1.87540200   -2.37146400
 C                  2.86362800    3.22563700   -1.68927900
 H                  2.18119700    3.85966900   -2.26781600
 H                  3.65230100    3.87218300   -1.28813900
 H                  3.31643300    2.50642700   -2.38172500
 C                 -0.37038400   -3.56297900   -1.23788800
 O                 -0.52710700   -4.61675200   -1.64118200
 Cl                 0.14096600   -3.20806900    1.71328000
 C                 -2.41695400    1.91991400   -0.46675100
 C                 -3.80946400    0.00675900    0.28639600
 O                 -1.98402000    2.66829900    0.55342900
 C                 -2.02465200    4.07274700    0.30937600
 H                 -1.59654700    4.54789600    1.19315000
 H                 -1.44140700    4.32144200   -0.58349200
 H                 -3.05630600    4.40336700    0.15654500
 O                 -2.80245500    2.37215800   -1.51789900
 O                 -4.30934000   -1.06301100    0.04218100
 O                 -4.39006700    0.95629800    1.02688900
 C                 -5.68905500    0.62771100    1.52392400
 H                 -5.64372200   -0.26813800    2.14958000
 H                 -6.01331100    1.48882900    2.10824000
 H                 -6.37822600    0.44259200    0.69521200
 C                  2.94820700    1.54992400    0.22693800
 C                  2.42547500    0.67604200    1.21188800
 C                  4.31312600    1.45942600   -0.06321400
 C                  3.27817100   -0.25628700    1.81191500
 C                  5.14949800    0.53746500    0.55574400
 H                  4.75149400    2.12155700   -0.80290900
 C                  4.62624300   -0.33948100    1.49063800
 H                  2.87051200   -0.95648900    2.53565800
 H                  6.20428000    0.50598200    0.29241800
 H                  5.25482000   -1.08458200    1.97196100
 H                 -1.63923500   -1.00547600    1.25708100
 C                  0.96870400    0.69669700    1.64102400
 H                  0.67276900    1.75146200    1.76149800
 C                  1.87282600   -1.59489000   -0.84306500
 O                  2.94482200   -1.57808100   -1.25493100
 C                 -0.15873800   -0.35212000   -3.12415400
 H                  0.92475000   -0.40029200   -3.27793200
 H                 -0.61249500   -1.24668700   -3.56884900
 H                 -0.54405500    0.51783900   -3.67964400
 C                  0.71736200    0.04631100    3.00066200
 H                  0.76524100   -1.04703500    2.95426100
 H                  1.44832000    0.41031300    3.73024200
 H                 -0.27279200    0.31124300    3.38492300
61
Me-F2Me
 C                  0.53817400   -0.25009400    1.75309700
 C                 -0.25896200    0.72980100    0.95684300
 C                 -0.05977000    0.28107700   -0.43703200
 C                  2.03880300   -0.03061100    1.62350100
 H                  2.37573200    0.65359600    2.41741800
 H                  2.59377500   -0.96927400    1.74974900
 C                  2.38059000    0.57063100    0.25919600
 C                  1.38390700   -0.00731200   -0.76034300
 H                  1.62556600    0.23519300   -1.79964700
 C                 -2.26760000    2.37715100    0.78310500
 C                 -1.77820000    3.63824600    0.04479500
 H                 -1.31954400    4.32854500    0.76523400
 H                 -1.03595500    3.44998600   -0.73383000
 H                 -2.63091000    4.14987900   -0.41937200
 Rh                 0.07094200   -1.71745900    0.24218900
 C                 -1.15021400    1.60022100    1.46516200
 H                 -1.14855400    1.68319700    2.55454600
 C                 -3.14570600    2.91144500    1.92519800
 H                 -2.52928400    3.53539800    2.58339500
 H                 -3.96515800    3.53734200    1.55366000
 H                 -3.56860400    2.10229400    2.53178400
 C                  0.86489000   -3.42586600    1.04330600
 O                  1.27417600   -4.40358500    1.46351000
 Cl                -0.34731600   -3.06158400   -1.84053600
 C                  2.31600300    2.09492600    0.31115800
 C                  3.77477800    0.13306500   -0.18029400
 O                  1.78465300    2.61787000   -0.80149100
 C                  1.71822400    4.04305900   -0.81264000
 H                  2.71940700    4.47445900   -0.72428200
 H                  1.26344600    4.31690400   -1.76605200
 H                  1.10380000    4.39720200    0.02189000
 O                  2.71891400    2.75118600    1.23871700
 O                  4.24960100   -0.94814100    0.06632900
 O                  4.36615300    1.06002400   -0.93805000
 C                  5.65433200    0.70017000   -1.44368400
 H                  5.58445000   -0.19925600   -2.06184000
 H                  5.99133200    1.55000300   -2.03693500
 H                  6.34571000    0.50739800   -0.61876600
 C                 -3.05100700    1.41065500   -0.12891700
 C                 -2.42986000    0.64542200   -1.14508700
 C                 -4.41827400    1.20942000    0.08740200
 C                 -3.17615200   -0.31879600   -1.82789800
 C                 -5.15602500    0.27031800   -0.62479300
 H                 -4.93902600    1.78971900    0.84219200
 C                 -4.52684900   -0.51793400   -1.57387100
 H                 -2.68042600   -0.94869000   -2.56244000
 H                 -6.21703300    0.15021000   -0.41768900
 H                 -5.07489200   -1.28281100   -2.11839700
 H                  1.62255600   -1.14250900   -0.75645600
 C                 -0.96769700    0.81830100   -1.51920900
 H                 -0.75524400    1.89781000   -1.51108400
 C                 -1.73468800   -1.92943900    0.79501800
 O                 -2.81712700   -2.11331600    1.12035800
 C                 -0.62364400    0.34982900   -2.93057000
 H                 -0.55196400   -0.74157300   -3.00446700
 H                 -1.38454400    0.70203900   -3.63463400
 H                  0.33020200    0.78064800   -3.25722900
 C                  0.12082800   -0.54915500    3.16496200
 H                  0.65664200   -1.42578500    3.55017000
 H                  0.36966100    0.29605800    3.82639500
 H                 -0.95540700   -0.73488900    3.25186200
61
Me-TSF2-F3Me
 C                  0.52110600   -0.18588200    1.80401300
 C                 -0.36930300    0.74357600    1.03938000
 C                 -0.07996300    0.47295300   -0.38707100
 C                  1.97493900    0.24203200    1.74229200
 H                  2.15601800    1.06264200    2.45381600
 H                  2.63781400   -0.58306400    2.02909400
 C                  2.33232600    0.69083600    0.32016900
 C                  1.27379700    0.17835900   -0.65164700
 H                  1.57952900    0.05228200   -1.68847300
 C                 -2.48697200    2.22368300    0.87027300
 C                 -2.00739300    3.53248600    0.20970900
 H                 -1.69313000    4.23820900    0.98904200
 H                 -1.15481000    3.41450100   -0.46286700
 H                 -2.82862100    3.99341900   -0.35355000
 Rh                 0.24951700   -1.65721200    0.24406200
 C                 -1.36363800    1.47439900    1.56919400
 H                 -1.43010500    1.46869000    2.65940900
 C                 -3.44663000    2.67138000    1.98223100
 H                 -2.89745100    3.30111800    2.69205800
 H                 -4.27847200    3.26656800    1.58812900
 H                 -3.85610500    1.82150300    2.54040300
 C                  0.88550300   -3.22327800    1.18575000
 O                  1.32583100   -4.11976100    1.74224500
 Cl                -0.12199100   -2.93710900   -1.89281700
 C                  2.42940900    2.22037900    0.25026600
 C                  3.70181100    0.14718900   -0.09600700
 O                  1.74323100    2.74046300   -0.77359300
 C                  1.82135100    4.16182600   -0.88737400
 H                  2.85907500    4.47798000   -1.02606500
 H                  1.21881300    4.42696200   -1.75738000
 H                  1.42471900    4.63789800    0.01469300
 O                  3.07722300    2.87235000    1.03032900
 O                  4.31287400   -0.72080300    0.47272200
 O                  4.11092100    0.74055500   -1.22344100
 C                  5.36295300    0.27340900   -1.73194700
 H                  5.30253700   -0.79228700   -1.96963800
 H                  5.55957900    0.85675400   -2.63136100
 H                  6.15365200    0.42629600   -0.99220400
 C                 -3.17631900    1.25125000   -0.11193000
 C                 -2.48171500    0.58685700   -1.15352500
 C                 -4.52814300    0.93686500    0.06263800
 C                 -3.14783600   -0.37343800   -1.91907500
 C                 -5.18312800   -0.00763200   -0.72023800
 H                 -5.10287300    1.43379000    0.83748300
 C                 -4.48473900   -0.68313900   -1.70704800
 H                 -2.59904400   -0.91691800   -2.68369600
 H                 -6.23553500   -0.21675100   -0.54214100
 H                 -4.96934100   -1.44404500   -2.31363900
 H                  1.76645700   -1.54372200   -0.20682400
 C                 -1.03392000    0.89429000   -1.48133900
 H                 -0.93716100    1.99001600   -1.45958700
 C                 -1.75421000   -1.99672100    0.58349900
 O                 -2.81545700   -2.37118000    0.76174600
 C                 -0.59028900    0.49266200   -2.88408500
 H                 -0.43324400   -0.58834200   -2.98158900
 H                 -1.34266000    0.80765700   -3.61416700
 H                  0.34374000    1.00446100   -3.14342600
 C                  0.09510400   -0.58643100    3.18815900
 H                  0.74067200   -1.38196400    3.57998200
 H                  0.18327700    0.26629400    3.88080800
 H                 -0.94336100   -0.93499800    3.21899200
61
Me-F3Me
 C                  0.51433800   -0.17125200    1.81448800
 C                 -0.39258700    0.75557800    1.06120400
 C                 -0.07911500    0.55690200   -0.37238800
 C                  1.95709500    0.29061300    1.76349900
 H                  2.10213800    1.13923900    2.45093500
 H                  2.63509900   -0.50471100    2.09463700
 C                  2.33379100    0.69178800    0.33013200
 C                  1.25199900    0.24951300   -0.64095800
 H                  1.55854300    0.08492100   -1.67098800
 C                 -2.55839600    2.15809800    0.90067700
 C                 -2.09462300    3.49190600    0.27804800
 H                 -1.89448500    4.21621100    1.07712800
 H                 -1.17210200    3.41619700   -0.30232700
 H                 -2.88037000    3.90717000   -0.36548100
 Rh                 0.28255600   -1.64642100    0.24915300
 C                 -1.42694100    1.42331000    1.59895700
 H                 -1.51690800    1.37209600    2.68608400
 C                 -3.55364900    2.55258200    2.00068200
 H                 -3.03931600    3.18241000    2.73593700
 H                 -4.39439700    3.13057300    1.59968500
 H                 -3.94935000    1.67998200    2.53311700
 C                  0.69302600   -3.21606300    1.24792900
 O                  1.00613800   -4.13714500    1.85033100
 Cl                -0.01161800   -2.85094300   -1.93039600
 C                  2.54240400    2.21021200    0.24718700
 C                  3.67467700    0.07431200   -0.07826300
 O                  1.78843400    2.79943200   -0.68878900
 C                  1.98999900    4.20794000   -0.81759200
 H                  3.03787500    4.42453600   -1.04348300
 H                  1.34514700    4.52964100   -1.63628600
 H                  1.71661000    4.71878500    0.11047300
 O                  3.32358100    2.79794500    0.95291000
 O                  4.29176500   -0.75129100    0.54385100
 O                  4.05810300    0.56834100   -1.26173700
 C                  5.28315600    0.03690800   -1.77193600
 H                  5.19388800   -1.04225700   -1.92458800
 H                  5.45910200    0.54389500   -2.72070100
 H                  6.10170100    0.23009400   -1.07308300
 C                 -3.20132300    1.19525700   -0.12195500
 C                 -2.47819200    0.61060300   -1.19148200
 C                 -4.53960300    0.81853700    0.02895000
 C                 -3.11178400   -0.31333200   -2.02782000
 C                 -5.15995800   -0.09358600   -0.81816700
 H                 -5.13419900    1.24473500    0.83002600
 C                 -4.44128200   -0.67183100   -1.85089200
 H                 -2.54079700   -0.78833200   -2.82067800
 H                 -6.20484900   -0.34937000   -0.65762400
 H                 -4.90137600   -1.40009900   -2.51389800
 H                  1.83144400   -1.77334900    0.03896800
 C                 -1.03219600    0.96266300   -1.47431200
 H                 -0.96277500    2.06028700   -1.42669800
 C                 -1.79637400   -1.83401200    0.49380400
 O                 -2.86071200   -2.15942100    0.73588000
 C                 -0.54533700    0.60350100   -2.87427800
 H                 -0.37282300   -0.47369700   -2.99136300
 H                 -1.28125100    0.92845200   -3.61638900
 H                  0.38928400    1.13120800   -3.09457900
 C                  0.09174800   -0.58200000    3.19748400
 H                  0.76191200   -1.35351400    3.59542600
 H                  0.14553100    0.27462900    3.88910300
 H                 -0.93451000   -0.96654600    3.22394500
61
Me-TSF3-F4Me
 C                 -0.52505300    0.08970700   -1.65537400
 C                  0.45210300    0.87443600   -0.84910500
 C                  0.09008000    0.96498800    0.58525100
 C                 -1.94619500    0.58448700   -1.47091900
 H                 -1.99279200    1.53358000   -2.02813400
 H                 -2.66713100   -0.09137200   -1.94351200
 C                 -2.37360400    0.82586900   -0.01495100
 C                 -1.20796800    0.87719300    0.93625500
 H                 -1.48955200    0.88640400    1.98393700
 C                  2.72719000    2.11249500   -0.76264900
 C                  2.30095300    3.48616500   -0.19538400
 H                  3.03189100    3.84331400    0.54051200
 H                  2.26166400    4.21905500   -1.00976400
 H                  1.30953000    3.48755900    0.26382800
 Rh                -0.25792400   -1.76282200   -0.49416800
 C                  1.57070700    1.37903900   -1.41303600
 H                  1.70654200    1.20110500   -2.47971600
 C                  3.73459600    2.41820600   -1.87771900
 H                  3.24779600    3.03583700   -2.64177800
 H                  4.59785400    2.97802200   -1.49909200
 H                  4.09642900    1.50704800   -2.36844700
 C                 -0.92057600   -2.65548800   -1.94778900
 O                 -1.36304500   -3.27486100   -2.81144200
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 C                 -3.10082400    2.17058400    0.12443700
 C                 -3.40902800   -0.23168500    0.40996100
 O                 -2.33985800    3.17906300   -0.32316400
 C                 -2.92668500    4.47320900   -0.19527800
 H                 -2.18984400    5.17811400   -0.58175200
 H                 -3.85455000    4.53402900   -0.77176900
 H                 -3.15319900    4.69049500    0.85280900
 O                 -4.19759100    2.31479200    0.60339000
 O                 -4.13935400   -0.80228400   -0.36349000
 O                 -3.39976900   -0.43441400    1.72375300
 C                 -4.26855300   -1.46840700    2.18459800
 H                 -3.95700000   -2.42934200    1.76168300
 H                 -4.16622100   -1.48445100    3.26946600
 H                 -5.30197000   -1.26134900    1.89376200
 C                  3.31346500    1.13494200    0.27481300
 C                  2.51985400    0.59917700    1.31627200
 C                  4.61761200    0.65602000    0.12979300
 C                  3.03347300   -0.44077900    2.09275000
 C                  5.13107000   -0.34964100    0.94345200
 H                  5.26433400    1.06153600   -0.64172800
 C                  4.32481000   -0.92371200    1.91138100
 H                  2.40540000   -0.89376400    2.85435800
 H                  6.15275700   -0.69220600    0.79618200
 H                  4.69148500   -1.73690200    2.53283300
 H                 -1.76898500   -1.87619300   -0.12705300
 C                  1.15810200    1.18882200    1.65231900
 H                  1.32193200    2.27482900    1.67518300
 C                  1.83881400   -1.86375000   -0.81469300
 O                  2.94296600   -2.06205300   -1.00488300
 C                 -0.22656900   -0.06683600   -3.12927400
 H                 -1.01635200   -0.63943100   -3.62608200
 H                 -0.19878200    0.92388800   -3.60833400
 H                  0.73018700   -0.56234100   -3.32567900
 C                  0.67511700    0.84122300    3.05857600
 H                 -0.13593100    1.50901200    3.36583600
 H                  0.31324800   -0.19205600    3.12431800
 H                  1.48750800    0.97962200    3.77850200
61
Me-F4Me
 C                 -0.65545900   -1.33539700   -1.26520400
 C                  0.12671700   -0.09044900   -1.31976200
 C                 -0.51958400    1.16007500   -0.89213900
 C                 -2.12518000   -1.23712300   -0.91428500
 H                 -2.66127300   -1.18520400   -1.87761500
 H                 -2.45915500   -2.15807400   -0.42121500
 C                 -2.57761500   -0.04199300   -0.07195600
 C                 -1.74158200    1.16941400   -0.34229600
 H                 -2.18940000    2.11677600   -0.05536200
 C                  2.66356600    0.72626100   -1.57677700
 C                  2.89300900    1.46618800   -2.91778300
 H                  3.84615600    2.00609800   -2.86874800
 H                  2.95347800    0.74485200   -3.74291500
 H                  2.11823400    2.19342700   -3.16832100
 Rh                 0.86384200   -1.71232900    0.28601700
 C                  1.46852500   -0.20980100   -1.66576800
 H                  1.72361500   -1.10913500   -2.22761200
 C                  3.88991100   -0.19574400   -1.45066200
 H                  3.90706900   -0.89871100   -2.29249500
 H                  4.82411900    0.37500100   -1.48920200
 H                  3.87779000   -0.78284900   -0.52566700
 C                  1.26554100   -3.34767700   -0.53934100
 O                  1.51935400   -4.38752600   -0.95637400
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 C                 -4.03807600    0.20588800   -0.46624900
 C                 -2.65507600   -0.41869800    1.41696000
 O                 -4.13740000    1.08014200   -1.47883500
 C                 -5.46480500    1.29133300   -1.95652400
 H                 -5.38362100    2.03017900   -2.75449300
 H                 -5.88881100    0.35793500   -2.33933500
 H                 -6.10953100    1.66173600   -1.15425900
 O                 -4.98214100   -0.36429200    0.02084100
 O                 -2.64325900   -1.54548400    1.83799700
 O                 -2.85790200    0.67619400    2.15375400
 C                 -2.91703600    0.44509900    3.55936000
 H                 -1.95499000    0.05429900    3.90782900
 H                 -3.12375700    1.41372800    4.01632500
 H                 -3.70870500   -0.27064100    3.79882600
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 C                  1.43708700    2.53784100   -0.23449800
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 C                  3.53974200    2.66575600    1.61140700
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 H                  2.35318000    4.14701100    2.63068100
 H                 -0.00015900   -2.63625300    1.21610300
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 H                  0.61946200    2.33410300   -2.19122500
 C                  2.47357200   -1.66508800    1.52394400
 O                  3.33826700   -1.61452100    2.26685200
 C                 -0.54265300   -2.29641100   -2.44117900
 H                 -1.12512400   -1.89667100   -3.28453500
 H                  0.47114100   -2.46883500   -2.81016700
 H                 -0.97709600   -3.27018900   -2.18594500
 C                 -0.63564400    3.68475700   -1.19205100
 H                 -1.43087200    3.57085500   -1.93698800
 H                 -1.11669600    3.89372000   -0.23055600
 H                 -0.03603000    4.56286900   -1.45511600
61
Me-TSF4-product3Me
 C                 -0.66630600   -1.15565200   -1.39740600
 C                  0.11989500    0.09993500   -1.33614100
 C                 -0.52891800    1.28985000   -0.75818000
 C                 -2.15969200   -0.99268700   -1.17850900
 H                 -2.55076800   -0.62480100   -2.14261000
 H                 -2.63532400   -1.96058100   -0.98428700
 C                 -2.59202400    0.00712400   -0.11053500
 C                 -1.73758000    1.23396600   -0.18138100
 H                 -2.16866400    2.13472600    0.24642700
 C                  2.63747100    0.96024600   -1.56294400
 C                  2.84341000    1.84534400   -2.81530500
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 H                  2.88481300    1.22316000   -3.71865200
 H                  2.06501600    2.59706600   -2.96406900
 Rh                 0.88143500   -1.76341800    0.14086500
 C                  1.44073000    0.03936300   -1.73140900
 H                  1.70460100   -0.83325300   -2.32890200
 C                  3.85851600    0.02208200   -1.55620700
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 H                  3.85243800   -0.65504300   -0.69393500
 C                  1.21684600   -3.40387700   -0.70800200
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 C                 -4.05733500    0.32841000   -0.42063900
 C                 -2.63090600   -0.65506800    1.27329200
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 C                 -5.51542400    1.67065900   -1.64614500
 H                 -5.44763700    2.51850000   -2.32847200
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 O                 -4.99115200   -0.31891600   -0.01638200
 O                 -2.53902500   -1.84278000    1.46073100
 O                 -2.86923300    0.25548400    2.21347900
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 H                 -3.09371800    0.60101500    4.19245700
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 C                  1.41152600    3.31653000    1.20364700
 C                  3.59372600    2.53739800    1.79771400
 H                  4.51551600    1.20536900    0.42222100
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 H                  2.42373700    3.87326200    3.01688800
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 C                  0.22119900    2.59792800   -0.89331900
 H                  0.57291300    2.61625400   -1.93256100
 C                  2.43813100   -1.90929400    1.33361200
 O                  3.30190400   -1.99884600    2.07748100
 C                 -0.65962500    3.83107000   -0.74852200
 H                 -1.47580800    3.79845100   -1.47879000
 H                 -1.11323300    3.92632100    0.24380700
 H                 -0.06944100    4.73677600   -0.92514400
 C                 -0.49622200   -2.05527600   -2.61151700
 H                 -1.01122000   -1.59299800   -3.46599300
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 H                 -0.96939700   -3.02761000   -2.43272200
55
Me-product3Me
 C                  0.78071500    2.32909500    0.48544400
 C                 -0.39215500    1.48184800   -0.01080100
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 C                  2.17569800    0.19242100    0.17419300
 C                  1.09590100   -0.31483200   -0.74115800
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 C                 -3.76814100    1.88929300   -0.99647000
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 C                 -1.63249100    1.86247400    0.34166300
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 C                 -3.77969000    1.68830700    1.44855800
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 H                 -4.83993000    1.41669300    1.40085300
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 C                  3.57969700   -0.21360400   -0.24256700
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 C                 -3.19208300   -3.08258400   -0.25801300
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 H                 -4.68891100   -2.99246400    1.28818700
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 C                 -1.19727100   -0.18852300   -1.73988000
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 C                 -0.68905400   -0.93758300   -2.96317900
 H                 -0.13374000   -1.84837300   -2.71338200
 H                 -1.52506900   -1.22952500   -3.60848900
 H                 -0.01475200   -0.29539300   -3.53944900
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 H                  0.75881100    3.71703500   -1.18056600
61
Me-G1Me
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 H                  1.44200300   -1.27708900   -1.33342500
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 C                  2.84671700    0.06576100   -0.38558900
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 H                 -2.56783400    3.96093600    0.26318700
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 H                 -1.03278600    0.94732200    2.26773100
 C                 -3.26323000    1.96546000    1.95677900
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 C                 -3.06014300    1.21964300   -0.39202500
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 C                 -3.44047200   -0.75172900   -1.75203400
 C                 -4.63816400    1.29224700   -2.22200800
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 C                 -4.36397500   -0.03930500   -2.51619900
 H                 -3.20641800   -1.78804200   -1.98900700
 H                 -5.36081300    1.84562800   -2.81769400
 H                 -4.87041900   -0.53082500   -3.34433900
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 H                  0.60725600    2.15497700    2.69430500
 C                 -0.07158400   -2.17643300    1.59623400
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 O                 -3.86720500   -1.99243900    1.75933100
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 H                  2.92165300    0.57104200    3.80184700
 C                 -0.39365400    0.99539900   -2.01568300
 H                 -0.60517200    0.17827100   -2.71864600
 H                 -1.32025200    1.52430500   -1.81498600
 H                  0.29866300    1.68488800   -2.52003700
61
Me-TSG1-product4Me
 C                 -0.08015700    0.26686200    1.12183100
 C                  0.15185600    1.11073400   -0.04926500
 C                 -1.06739300    1.51547200   -0.81000400
 C                 -1.19542000   -0.75217800    1.02468600
 H                 -0.82496100   -1.64858000    0.50118700
 H                 -1.50487700   -1.05410200    2.03046100
 C                 -2.43524700   -0.27243800    0.23841700
 C                 -2.03585800    0.40322900   -1.07961800
 H                 -1.58469200   -0.37427900   -1.71061200
 H                 -2.93692700    0.74317300   -1.59541100
 C                  2.63001700    1.79075900    0.61348800
 C                  2.46179600    3.06927600    1.45001500
 H                  1.48762300    3.13158400    1.94562500
 H                  3.24459400    3.16205800    2.21318400
 H                  2.54401900    3.94392400    0.79181500
 Rh                 1.35209900   -0.32795900   -1.06688100
 C                  1.46016300    1.65789500   -0.35089800
 H                  1.46687100    2.41425600   -1.14126900
 C                  3.93329400    1.95219600   -0.18317900
 H                  3.86261600    2.80911200   -0.86635500
 H                  4.77578300    2.13058000    0.49617800
 H                  4.16012200    1.06091500   -0.77631600
 C                 -3.32021900   -1.47935100   -0.06655900
 C                 -3.25914700    0.71762400    1.05510700
 O                 -3.70408300   -2.06845400    1.07731100
 C                 -4.52307900   -3.22522600    0.91009000
 H                 -5.43183400   -2.97453500    0.35493100
 H                 -3.98071700   -4.00102500    0.36187800
 H                 -4.76961000   -3.56874800    1.91516600
 O                 -3.63976600   -1.85592700   -1.16290500
 O                 -2.94377300    1.21700600    2.10876200
 O                 -4.40332900    1.00352100    0.42047600
 C                 -5.22992600    1.97278900    1.06105700
 H                 -6.12243200    2.06458200    0.44175400
 H                 -5.49459200    1.64824400    2.07149500
 H                 -4.70757200    2.93256700    1.12640300
 C                  2.72098000    0.50004300    1.41298300
 C                  1.92654900   -0.58154000    0.97639200
 C                  3.55875900    0.33002900    2.50812400
 C                  1.98489600   -1.81365400    1.63546900
 C                  3.59489000   -0.89508300    3.17526400
 H                  4.18758900    1.15069000    2.85390600
 C                  2.81504400   -1.96625100    2.74118300
 H                  1.38858600   -2.64475800    1.25832600
 H                  4.24370500   -1.01500200    4.04034500
 H                  2.86594000   -2.92129500    3.25934900
 C                 -1.25643000    2.80217700   -1.13930400
 H                 -0.48302700    3.51169000   -0.83402400
 C                  0.80979700    0.12984300   -2.86882700
 O                  0.46702400    0.43189400   -3.91977100
 C                  3.09930400   -1.24492100   -1.57219300
 O                  4.06520800   -1.83092500   -1.74556900
 Cl                 0.30741500   -2.63228900   -1.30963700
 C                 -2.41008000    3.39510300   -1.87540400
 H                 -2.83493700    4.23744300   -1.31472900
 H                 -2.09244700    3.79946900   -2.84569900
 H                 -3.21508900    2.67873300   -2.06423800
 C                  0.10532200    0.72289500    2.54072500
 H                  0.31919500   -0.13024300    3.19447000
 H                  0.87098300    1.47871100    2.68683500
 H                 -0.87293600    1.12728000    2.83488200
55
Me-product4Me
 C                 -0.61742700   -0.12110300   -0.49470900
 C                 -0.72532400    1.21662600    0.20941300
 C                  0.54485800    1.96461400    0.34314400
 C                  0.52226600   -0.92502400    0.17541600
 H                  0.18724800   -1.18870600    1.18642300
 H                  0.69742300   -1.86630100   -0.35725300
 C                  1.85986700   -0.17912500    0.31413500
 C                  1.64596200    1.18260900    1.00274900
 H                  1.35625100    0.97429900    2.04440500
 H                  2.59434400    1.72853400    1.02058600
 C                 -3.22248900    1.05027700    0.57006100
 C                 -4.08618600    1.87255800   -0.40104700
 H                 -4.14804200    2.91716700   -0.06798500
 H                 -3.65211000    1.86100700   -1.40803500
 H                 -5.10709100    1.47516500   -0.46288800
 C                 -1.87867200    1.70695600    0.66554500
 H                 -1.86943700    2.68347900    1.15783500
 C                 -3.85949500    1.08969900    1.96719600
 H                 -3.88686400    2.12242200    2.33875900
 H                 -4.88911200    0.71452000    1.96165500
 H                 -3.27834400    0.48775500    2.67521800
 C                  2.85788700   -0.95312400    1.16877400
 C                  2.57300600    0.03153500   -1.01934500
 O                  2.27816100   -1.53832800    2.22478800
 C                  3.17635300   -2.20582800    3.10875800
 H                  2.56030400   -2.62249700    3.90613600
 H                  3.71301900   -3.00103500    2.58305500
 H                  3.90887500   -1.50290300    3.51670000
 O                  4.04752400   -0.98039600    0.96024200
 O                  3.04976000    1.07107500   -1.40204300
 O                  2.61509400   -1.10998000   -1.72245500
 C                  3.27977500   -1.01143900   -2.97761600
 H                  2.75630700   -0.30603500   -3.63254500
 H                  4.30876300   -0.66618200   -2.84213100
 H                  3.26477700   -2.01287400   -3.40922800
 C                 -3.11062500   -0.37919200    0.06772800
 C                 -1.90982600   -0.92294500   -0.40889300
 C                 -4.26282600   -1.17460300    0.05458000
 C                 -1.91321900   -2.24040600   -0.88661700
 C                 -4.24977800   -2.47936100   -0.41083700
 H                 -5.20015700   -0.75489100    0.41722300
 C                 -3.05957300   -3.01848800   -0.88781800
 H                 -0.99096900   -2.66759200   -1.27766100
 H                 -5.16273900   -3.07051500   -0.40574400
 H                 -3.02492500   -4.03857500   -1.26357100
 C                  0.65979300    3.21923400   -0.11358500
 H                 -0.23123100    3.64722900   -0.57950700
 C                  1.86637600    4.09256800   -0.09158300
 H                  2.08880700    4.45989800   -1.10103000
 H                  1.70608200    4.97866100    0.53710800
 H                  2.76016900    3.57498900    0.26651500
 C                 -0.34325900    0.15623600   -1.98703200
 H                  0.51911900    0.81706300   -2.13353000
 H                 -0.17462800   -0.77528500   -2.54077200
 H                 -1.21480600    0.65859700   -2.42448200
64
Me-1tBu
 C                  0.53630500   -0.07842600    1.72985600
 C                 -0.05667000   -1.08927100    1.14510200
 C                  0.72166900    1.51238600   -0.98539700
 C                 -0.23739000    2.23696500   -0.83963200
 C                  1.89758000    0.45762500    1.37068700
 H                  1.85528700    1.55402600    1.36607100
 H                  2.58224400    0.17956900    2.18584200
 C                  2.51523300   -0.00689800    0.04766700
 C                  1.83678000    0.61085900   -1.22626300
 H                  2.59900900    1.13605500   -1.81890500
 H                  1.49598400   -0.20700400   -1.86975100
 C                 -1.72894400   -2.08434500   -0.46813400
 C                 -2.19449200   -3.52198900   -0.73237300
 H                 -2.95656900   -3.54483500   -1.52042900
 H                 -1.34684300   -4.14460100   -1.05191000
 H                 -2.62809400   -3.96857100    0.17131700
 C                 -0.68066300   -2.12383500    0.64220000
 H                 -0.44343200   -3.11147700    1.05446200
 C                 -1.08580400   -1.52975800   -1.74302400
 H                 -0.14520000   -2.05803300   -1.94574000
 H                 -1.73559200   -1.66181800   -2.61721600
 H                 -0.86027400   -0.46058500   -1.63223800
 C                  3.97639600    0.42383700   -0.04647500
 C                  2.58855900   -1.53843700    0.05096900
 O                  4.18625100    1.61873000    0.51890000
 C                  5.51497400    2.11986400    0.38464300
 H                  5.53596000    3.06685200    0.92472100
 H                  6.23616800    1.41688800    0.81130000
 H                  5.76236200    2.27495100   -0.67002500
 O                  4.82621600   -0.19991900   -0.63521400
 O                  2.95182400   -2.16169000    1.01782700
 O                  2.26001200   -2.10279800   -1.11644600
 C                  2.28880800   -3.52591300   -1.11762900
 H                  1.54687000   -3.91552600   -0.40997500
 H                  2.04085700   -3.83286300   -2.13512800
 H                  3.27786500   -3.89457400   -0.83208700
 C                 -2.94426400   -1.26236000   -0.03685900
 C                 -3.72216700   -0.56121300   -0.96167300
 C                 -3.36068100   -1.25574200    1.29940600
 C                 -4.85699700    0.14276400   -0.56542400
 H                 -3.44320900   -0.55411200   -2.01357900
 C                 -4.49622200   -0.56099700    1.69888000
 H                 -2.77247800   -1.79539000    2.04034700
 C                 -5.24926600    0.14815900    0.76735300
 H                 -5.43131100    0.69335900   -1.30830300
 H                 -4.79215600   -0.57095500    2.74588600
 H                 -6.13316200    0.70001800    1.07889500
 C                 -1.45081000    3.04750800   -0.67016800
 C                 -1.08470200    4.53019900   -0.56029200
 H                 -0.41748200    4.70855500    0.29106000
 H                 -0.57901300    4.87976200   -1.46806300
 H                 -1.99199800    5.13181500   -0.41802800
 C                 -2.17627300    2.59192100    0.60094000
 H                 -1.58682100    2.83896600    1.49262000
 H                 -3.14847300    3.09616800    0.68391200
 H                 -2.34503800    1.50732300    0.59005000
 C                 -2.35886000    2.83039800   -1.88614400
 H                 -2.63825400    1.77402100   -1.97642400
 H                 -3.27951900    3.41947300   -1.77730000
 H                 -1.85724700    3.13691400   -2.81149200
 C                 -0.09800500    0.59319100    2.91631900
 H                 -0.17456600    1.67542700    2.74373700
 H                 -1.10168900    0.20328200    3.11248700
 H                  0.51682800    0.45338200    3.81615400
70
Me-A1tBu
 C                 -1.45948700    1.52248500   -1.57994700
 C                 -2.29400000    1.67215800   -0.57751200
 C                  0.45733500   -0.34193600    0.54393200
 C                  0.32888700   -1.50129900    0.14502800
 C                  0.04142800    1.64377500   -1.53407100
 H                  0.50001500    0.70719100   -1.88517500
 H                  0.32366300    2.40429500   -2.27247000
 C                  0.68141100    2.04047000   -0.20061400
 C                  0.38412900    1.05819500    0.94799400
 H                  1.06733700    1.26371800    1.77850500
 H                 -0.63169300    1.23875200    1.31363900
 C                 -3.88549700    0.76323300    1.18056200
 C                 -5.14955900    1.36775500    1.80910000
 H                 -5.67703000    0.61616600    2.40847900
 H                 -4.89047000    2.21144100    2.46291100
 H                 -5.83996500    1.73094300    1.03819200
 C                 -3.21280000    1.84941300    0.33983100
 H                 -3.54991700    2.87267600    0.53995800
 C                 -2.93524500    0.34929800    2.30800800
 H                 -2.54689000    1.24252600    2.81414800
 H                 -3.44171000   -0.25973100    3.06755600
 H                 -2.08397100   -0.22662500    1.91936200
 C                  2.21283600    2.13339600   -0.34327500
 C                  0.21567200    3.45674200    0.15797400
 O                  2.58078600    2.56727600   -1.54168900
 C                  3.98924700    2.55853600   -1.78667200
 H                  4.12248500    3.00747600   -2.77108000
 H                  4.51790200    3.13535800   -1.02299100
 H                  4.34881400    1.52349500   -1.78573700
 O                  2.98181600    1.85977200    0.55044300
 O                  0.02909800    4.33073200   -0.65023300
 O                  0.07009400    3.62055000    1.47987500
 C                 -0.37911800    4.91559300    1.87239100
 H                 -1.35911100    5.12537800    1.43159800
 H                 -0.44353900    4.89653900    2.96056600
 H                  0.32418500    5.68503100    1.54126800
 C                 -4.31493100   -0.42484700    0.32267800
 C                 -4.28184400   -1.73523900    0.80329300
 C                 -4.85133100   -0.21427800   -0.95295200
 C                 -4.73507100   -2.80097300    0.02801200
 H                 -3.89670300   -1.94187300    1.80011100
 C                 -5.30451800   -1.27225700   -1.73030200
 H                 -4.90542500    0.80140100   -1.34235600
 C                 -5.24411100   -2.57585600   -1.24453000
 H                 -4.68378700   -3.81223600    0.42729000
 H                 -5.70956600   -1.07721700   -2.72116900
 H                 -5.59393800   -3.40668000   -1.85278200
 Cl                 2.73468600   -0.89676500   -1.91510300
 Rh                 2.59509500   -1.30994000    0.43441500
 C                  4.48390600   -1.53464700    0.39124000
 O                  5.61995900   -1.65187700    0.32909700
 C                  2.44515700   -1.68668700    2.26164300
 O                  2.31327100   -1.93035200    3.37806500
 C                 -0.29796900   -2.74972500   -0.35288600
 C                  0.70701600   -3.72736200   -0.95934400
 H                  0.16738900   -4.60941400   -1.32707800
 H                  1.25287800   -3.27005300   -1.79129900
 H                  1.44059700   -4.05853900   -0.21316500
 C                 -1.00767700   -3.40790300    0.83479200
 H                 -0.28658200   -3.68492000    1.61456800
 H                 -1.75239500   -2.73127000    1.27020200
 H                 -1.52234900   -4.31810400    0.50055500
 C                 -1.30964200   -2.31236000   -1.42147100
 H                 -1.88477900   -3.18016900   -1.76942200
 H                 -2.01348600   -1.56672000   -1.02594900
 H                 -0.77956200   -1.87426900   -2.27689500
 C                 -1.99281900    1.25788300   -2.96396600
 H                 -1.53802700    0.34654400   -3.37600000
 H                 -3.07825600    1.12826700   -2.96501200
 H                 -1.73365000    2.08274000   -3.64034100
70
Me-C1tBu
 C                  1.46130400    2.18036000   -0.50152600
 C                  0.41613300    1.33063600   -0.43570300
 C                  0.58706000   -0.08153800   -0.85005400
 C                  2.78238800    1.69717400   -1.02850000
 H                  2.76704300    1.64109800   -2.12876900
 H                  3.58137900    2.39377900   -0.75065800
 C                  3.11075000    0.30476700   -0.48080900
 C                  1.97696000   -0.67733000   -0.79783900
 H                  2.20304800   -1.10441700   -1.78318300
 H                  2.01621100   -1.52543500   -0.10342700
 C                 -2.07310100    2.24753000   -0.59373400
 C                 -1.58494100    2.76585500   -1.95088500
 H                 -2.40276600    3.24926900   -2.49821600
 H                 -0.79003600    3.51032600   -1.82465500
 H                 -1.19183500    1.95654000   -2.57846400
 Rh                -1.32523500   -0.27111900    0.98838500
 C                 -0.88929500    1.65045600    0.23166900
 H                 -0.69230900    2.29622100    1.09465700
 C                 -2.65458000    3.42192700    0.20552000
 H                 -1.90534900    4.21316800    0.34604600
 H                 -3.51734300    3.86167700   -0.30911900
 H                 -2.99389600    3.09160700    1.19595000
 C                  4.39008100   -0.18222200   -1.16283300
 C                  3.39812400    0.40742800    1.01494800
 O                  5.44970700    0.48946000   -0.69356600
 C                  6.70205800    0.13542300   -1.27985800
 H                  7.45202600    0.75193700   -0.78406200
 H                  6.91132000   -0.92635600   -1.12073900
 H                  6.69297700    0.33379800   -2.35546900
 O                  4.45173900   -1.00745500   -2.03962500
 O                  3.29086900    1.40363900    1.68725800
 O                  3.81615000   -0.77450000    1.48523900
 C                  4.25505000   -0.77399200    2.84474500
 H                  5.13426100   -0.13122500    2.95179500
 H                  3.46546000   -0.41249300    3.50769200
 H                  4.50536100   -1.80870800    3.07966500
 C                 -3.16986600    1.21390100   -0.76182100
 C                 -3.09130700    0.02843100   -0.02851200
 C                 -4.27960700    1.41111900   -1.58905900
 C                 -4.12051900   -0.90739600   -0.05066700
 C                 -5.29711300    0.46513000   -1.64723600
 H                 -4.35731300    2.31976600   -2.18609100
 C                 -5.22508100   -0.68737400   -0.87009900
 H                 -4.03804500   -1.81543100    0.54490700
 H                 -6.15611800    0.63592500   -2.29246200
 H                 -6.02695900   -1.42180000   -0.90437900
 C                 -0.47771500   -0.79343200   -1.34705900
 H                 -1.35470400   -0.20207300   -1.61200700
 C                  0.35809600   -0.66286800    2.11775300
 O                  1.16956700   -0.99534500    2.84744400
 C                 -2.42408100    0.36810300    2.34152300
 O                 -3.12104700    0.75495400    3.16492400
 Cl                -1.75581600   -2.66739000    1.65058300
 C                  1.43497400    3.60508700   -0.06179100
 H                  0.45200400    3.94098400    0.27990400
 H                  2.15532300    3.74037700    0.75694000
 H                  1.75276900    4.26858200   -0.87855900
 C                 -0.50829900   -2.16931100   -1.99419100
 C                 -1.96316500   -2.64610900   -2.04674700
 H                 -2.33795500   -2.86685100   -1.04057500
 H                 -2.61849000   -1.89106100   -2.50381600
 H                 -2.02873300   -3.56070800   -2.64956500
 C                 -0.01836400   -1.97983400   -3.43973100
 H                  1.02289500   -1.63683700   -3.48584300
 H                 -0.07874300   -2.93499100   -3.97757700
 H                 -0.64101500   -1.25185100   -3.97610200
 C                  0.32064800   -3.25279100   -1.29889600
 H                  0.08594100   -3.30086700   -0.22792000
 H                  0.06339800   -4.22600900   -1.73571300
 H                  1.39921600   -3.12273700   -1.43243100
70
Me-TSC1-D1tBu
 C                  1.35476500   -0.24747400    2.29997600
 C                  0.26777600   -0.15863300    1.51951800
 C                  0.29161500    0.60078100    0.22809000
 C                  2.57086700    0.53093600    1.87976700
 H                  2.44171800    1.60482200    2.09382000
 H                  3.45530300    0.19303200    2.43368000
 C                  2.84248700    0.38363300    0.36872400
 C                  1.62284800    0.80358100   -0.47931400
 H                  1.77094200    1.86017800   -0.70689300
 H                  1.63817500    0.29444100   -1.45127300
 C                 -2.32217600   -0.46064800    2.11293800
 C                 -2.09698900    0.47977400    3.30545700
 H                 -3.05440100    0.76604500    3.75861800
 H                 -1.49772900   -0.01865900    4.07844800
 H                 -1.56810900    1.40042400    3.03133300
 Rh                -0.97000000   -0.96873900   -0.56645600
 C                 -0.97487800   -0.98516900    1.54201700
 H                 -0.78263300   -1.99412300    1.92459200
 C                 -3.08950400   -1.68882100    2.62300400
 H                 -2.51152400   -2.19128700    3.40993300
 H                 -4.06167300   -1.41820500    3.04938100
 H                 -3.26732900   -2.41150500    1.81693400
 C                  4.00271500    1.32952700    0.05792700
 C                  3.29691600   -1.04252000    0.07908300
 O                  5.17942200    0.74966400    0.32611600
 C                  6.32414400    1.57857800    0.13108700
 H                  7.18822300    0.96513300    0.38732300
 H                  6.38312600    1.90931800   -0.90992300
 H                  6.27533100    2.46062400    0.77630300
 O                  3.88871400    2.47891200   -0.29350900
 O                  3.39614100   -1.93019400    0.89132100
 O                  3.59982600   -1.17784200   -1.21836600
 C                  4.18794700   -2.42429200   -1.58612700
 H                  5.16726700   -2.53099500   -1.10773700
 H                  3.55280600   -3.26015700   -1.28289000
 H                  4.29378900   -2.39818800   -2.67076000
 C                 -3.14446400    0.20792700    1.01381400
 C                 -2.54717700    0.43613100   -0.24395800
 C                 -4.49211300    0.51556100    1.17338400
 C                 -3.31863900    0.85373300   -1.33046200
 C                 -5.24938100    0.98174500    0.09800800
 H                 -4.97684300    0.36784100    2.13782000
 C                 -4.67437600    1.12033600   -1.16049700
 H                 -2.84971200    0.92919400   -2.31124200
 H                 -6.30292500    1.21036000    0.24370400
 H                 -5.27728100    1.43709300   -2.00840500
 C                 -0.79722700    1.53850200    0.12865600
 H                 -1.27636900    1.69396500    1.09156600
 C                  0.43145000   -2.34542500   -0.79232300
 O                  1.13265500   -3.21922400   -1.02224800
 C                 -2.45663600   -2.22282100   -1.01201700
 O                 -3.39865000   -2.81646600   -1.27044800
 Cl                -0.63973600   -0.50960500   -3.02628600
 C                 -0.79954100    2.88309700   -0.59593000
 C                 -2.16274500    3.57495100   -0.46736100
 H                 -2.04087000    4.64919600   -0.65050600
 H                 -2.89158100    3.20003300   -1.18890300
 H                 -2.58951700    3.45413800    0.53865000
 C                  0.17931700    3.74164000    0.24472600
 H                  0.17837200    4.76242400   -0.15641900
 H                 -0.14661800    3.79747500    1.29252100
 H                  1.21465100    3.38766400    0.22525600
 C                 -0.38062200    2.88915400   -2.06387100
 H                 -0.46315300    3.91477700   -2.44644500
 H                  0.64942600    2.56027400   -2.22526700
 H                 -1.01640700    2.23914700   -2.67242400
 C                  1.46386400   -1.09256900    3.52347900
 H                  1.75886200   -0.49192400    4.39531900
 H                  0.52344200   -1.59750400    3.77035900
 H                  2.24240600   -1.85459100    3.38119700
70
Me-D1tBu
 C                  1.39964600   -0.08042600    2.29661100
 C                  0.28561500   -0.05983900    1.55337700
 C                  0.22847400    0.49339600    0.17489200
 C                  2.62308500    0.57473200    1.71383400
 H                  2.55518800    1.67168800    1.79917700
 H                  3.52347200    0.26603600    2.25828800
 C                  2.79480700    0.21633800    0.22269600
 C                  1.53127300    0.54018500   -0.60837600
 H                  1.68695600    1.52902200   -1.03738000
 H                  1.47542300   -0.12193500   -1.48125900
 C                 -2.28888500   -0.05028800    2.18773100
 C                 -2.05288300    1.04207400    3.24071100
 H                 -3.01374400    1.48469800    3.53430900
 H                 -1.59750300    0.60219100    4.13735600
 H                 -1.39636500    1.85214400    2.91163500
 Rh                -1.17420500   -0.98942100   -0.38136200
 C                 -1.00502600   -0.78085500    1.73436700
 H                 -0.89661500   -1.74605000    2.24107100
 C                 -3.16726500   -1.11056000    2.86144900
 H                 -2.62228100   -1.52647500    3.71742300
 H                 -4.10395200   -0.69528000    3.25061100
 H                 -3.40699600   -1.93721700    2.18061700
 C                  3.95908400    1.05869600   -0.29811400
 C                  3.20036400   -1.25300500    0.11941400
 O                  5.12973700    0.54361500    0.10204800
 C                  6.28331300    1.29265100   -0.27447300
 H                  7.13940500    0.75312000    0.13138200
 H                  6.35520900    1.36376000   -1.36366200
 H                  6.23597800    2.30443500    0.13901900
 O                  3.86339000    2.09184700   -0.91597100
 O                  3.33769900   -2.01318300    1.04688700
 O                  3.40698200   -1.58985700   -1.16082400
 C                  3.86010200   -2.92422600   -1.38161300
 H                  4.80069000   -3.09992900   -0.85044400
 H                  3.11447500   -3.64587800   -1.03544800
 H                  4.00447300   -3.01629800   -2.45834800
 C                 -2.95237600    0.49187900    0.90679200
 C                 -2.17960700    1.10703100   -0.13138700
 C                 -4.32317800    0.29417000    0.68172100
 C                 -2.80610500    1.33852100   -1.37707500
 C                 -4.92102900    0.61490300   -0.52619700
 H                 -4.93754100   -0.14276700    1.46282000
 C                 -4.15148000    1.09893400   -1.58101700
 H                 -2.20459700    1.71018000   -2.19930000
 H                 -5.98807100    0.44929800   -0.65749400
 H                 -4.59624000    1.28996400   -2.55347900
 C                 -0.76724700    1.68105600    0.15572900
 H                 -0.82517500    2.00915300    1.19881100
 C                  0.06939000   -2.40057400   -0.40806700
 O                  0.79242200   -3.28947200   -0.46759700
 C                 -2.86404900   -2.18446600   -0.85484600
 O                 -3.77392900   -2.75178300   -1.24164400
 Cl                -0.89072700   -0.80687600   -2.89093900
 C                 -0.40455700    3.01488400   -0.56318300
 C                 -1.57489400    3.99190100   -0.37088600
 H                 -1.27571000    4.99165900   -0.70938400
 H                 -2.47073100    3.71181200   -0.93382000
 H                 -1.85600400    4.06927100    0.68947600
 C                 -0.05488500    2.89500800   -2.06733100
 H                  0.96210900    3.25487100   -2.26768700
 H                 -0.10902000    1.86854600   -2.45098200
 H                 -0.72985300    3.50673800   -2.67923300
 C                  0.77286900    3.65136700    0.19600500
 H                  0.53667100    3.76894800    1.26358200
 H                  1.70912800    3.09212500    0.10971100
 H                  0.96817500    4.65148800   -0.21098800
 C                  1.53087400   -0.74968500    3.62231100
 H                  1.89149900   -0.04972900    4.38884600
 H                  0.58131600   -1.17000900    3.97314000
 H                  2.26882500   -1.56090000    3.55526600
70
Me-TSD1-D3tBu
 C                  1.19242800   -1.17496000    1.82851300
 C                  0.12630800   -0.49925500    1.27076300
 C                  0.35281600    0.37722000    0.15269000
 C                  2.47632300   -1.37073800    1.10455900
 H                  3.30718600   -1.51660300    1.80385200
 H                  2.36612200   -2.33024000    0.55797200
 C                  2.82446600   -0.27620600    0.10207100
 C                  1.57784200    0.17305400   -0.68510300
 H                  1.82271500    1.03265600   -1.30748800
 C                 -2.30376800    0.18444800    2.08748700
 C                 -1.69100100    1.06850200    3.18976500
 H                 -2.42319000    1.81082200    3.53235600
 H                 -1.41447600    0.44857300    4.05340400
 H                 -0.78354600    1.60168800    2.88583800
 Rh                -1.46133200   -1.44700600   -0.49063200
 C                 -1.28289900   -0.85893300    1.58662100
 H                 -1.30270800   -1.71865700    2.26070400
 C                 -3.42564300   -0.61184300    2.76661600
 H                 -4.16855100    0.04055600    3.23943200
 H                 -3.93991500   -1.27844300    2.06470900
 H                 -2.99421000   -1.22961700    3.56340400
 C                 -0.24192800   -2.85859100   -0.24514600
 O                  0.38408200   -3.81800100   -0.07010400
 Cl                -0.99507700   -1.17653700   -2.87610300
 C                  3.42913900    0.89270400    0.88111800
 C                  3.86383200   -0.77355600   -0.89948700
 O                  4.27639800    1.59464200    0.11562200
 C                  4.87868600    2.72566400    0.74603800
 H                  5.60164400    3.11884100    0.03128200
 H                  4.11976500    3.48167600    0.97420500
 H                  5.37303100    2.42828200    1.67469500
 O                  3.17117700    1.16392100    2.02751200
 O                  3.77082400   -0.70045100   -2.09697600
 O                  4.90534200   -1.31434800   -0.25273600
 C                  5.95182800   -1.79373500   -1.09755900
 H                  6.36538200   -0.97468800   -1.69325600
 H                  6.71088300   -2.20653300   -0.43273600
 H                  5.57434900   -2.56402200   -1.77605600
 C                 -2.84365400    0.99223700    0.89879300
 C                 -1.99852400    1.42010300   -0.15040900
 C                 -4.22112100    1.15041700    0.72957000
 C                 -2.56929800    1.76376100   -1.37762200
 C                 -4.77492200    1.59311200   -0.46645000
 H                 -4.89601800    0.86814000    1.53175600
 C                 -3.94531700    1.84014100   -1.54881800
 H                 -1.92940500    1.98472800   -2.22300500
 H                 -5.85400600    1.68783100   -0.56049700
 H                 -4.35510200    2.10993700   -2.51847700
 H                  1.32249600   -0.61578000   -1.41618000
 C                 -0.49203300    1.64469100    0.08149000
 H                 -0.44719700    1.97116900    1.13209400
 C                 -3.45762300   -1.44606100   -0.69817100
 O                 -4.53439100   -1.81887300   -0.84424000
 C                  0.09305500    2.90065600   -0.65580800
 C                  1.03499000   -1.99946300    3.05524400
 H                  0.75715700   -3.03292200    2.77998200
 H                  1.97734200   -2.05992000    3.61071700
 H                  0.25594600   -1.62141600    3.72418200
 C                  1.42106200    3.30448000    0.00743600
 H                  1.35114900    3.30473400    1.10428400
 H                  2.26184000    2.67226400   -0.28260600
 H                  1.68463700    4.32202100   -0.30776500
 C                  0.30850100    2.73764900   -2.18078700
 H                 -0.37496000    3.37635600   -2.75190000
 H                  1.32327400    3.03802300   -2.47000900
 H                  0.15970700    1.71087400   -2.53908300
 C                 -0.84321600    4.09034100   -0.38100600
 H                 -0.99334200    4.23268800    0.69847700
 H                 -0.38372700    5.00481200   -0.77563700
 H                 -1.82743500    3.98837800   -0.84354000
70
Me-D3tBu
 C                  0.84938300   -1.36517900    1.32038800
 C                  0.00284900   -0.18776900    1.21076200
 C                  0.16859100    0.65347400    0.07968900
 C                  2.18076200   -1.41821300    0.60914000
 H                  2.95455500   -1.71550700    1.32718300
 H                  2.14093700   -2.20229500   -0.15955000
 C                  2.59841500   -0.10225800   -0.04314400
 C                  1.42056900    0.58458300   -0.75182100
 H                  1.74857700    1.57016200   -1.08528500
 C                 -2.66856400    0.32584900    1.69184700
 C                 -2.64753700    1.39477300    2.80827800
 H                 -3.63733100    1.86200900    2.88114800
 H                 -2.42079800    0.92609700    3.77453900
 H                 -1.91547700    2.19383000    2.65230800
 Rh                -0.83403600   -1.62381700   -0.07055000
 C                 -1.34930200   -0.46086100    1.68711900
 H                 -1.34638300   -1.11235400    2.56014000
 C                 -3.71449000   -0.70961800    2.14831700
 H                 -3.38110700   -1.18858200    3.07627600
 H                 -4.67861700   -0.23956900    2.36788700
 H                 -3.86900700   -1.49252100    1.39642000
 C                 -1.25000500   -3.40935400    0.52745400
 O                 -1.43798900   -4.46103000    0.94559100
 Cl                 0.47569400   -2.38363300   -2.06010900
 C                  3.15120300    0.81858000    1.04191700
 C                  3.70418700   -0.34332200   -1.06676100
 O                  3.94148100    1.76721300    0.51310500
 C                  4.49510400    2.68986300    1.44906600
 H                  5.12592800    3.36429900    0.86951800
 H                  3.69945900    3.24799700    1.95410300
 H                  5.08531100    2.16245400    2.20395400
 O                  2.90673100    0.73914600    2.22179200
 O                  3.70205100    0.03123500   -2.21044300
 O                  4.70937400   -1.03348000   -0.50408200
 C                  5.80454100   -1.30869000   -1.37465400
 H                  6.23778300   -0.37703300   -1.75136600
 H                  6.53447200   -1.85828700   -0.77945800
 H                  5.47495100   -1.90965800   -2.22726100
 C                 -3.07320400    0.93143300    0.33849200
 C                 -2.14106700    1.57673200   -0.50051200
 C                 -4.38911100    0.80824700   -0.12036500
 C                 -2.52015200    1.93836800   -1.79309500
 C                 -4.77433000    1.24217300   -1.38387400
 H                 -5.14277900    0.34419200    0.50816200
 C                 -3.82600400    1.77804600   -2.24109900
 H                 -1.78315800    2.36445500   -2.46531300
 H                 -5.80770900    1.12714300   -1.70179500
 H                 -4.09406600    2.07475600   -3.25208100
 H                  1.21840600    0.01217700   -1.67198600
 C                 -0.76111700    1.87723500    0.05300300
 H                 -0.94468700    2.03373900    1.11860300
 C                 -2.30485200   -1.45375500   -1.45638100
 O                 -3.04859700   -1.48968400   -2.32205900
 C                 -0.16172500    3.27943500   -0.30945500
 C                  0.23773900    3.52889600   -1.77697600
 H                  1.06142800    4.25292200   -1.82045200
 H                  0.56819700    2.63000000   -2.30802600
 H                 -0.58569300    3.96503500   -2.35251500
 C                  1.05438100    3.53625400    0.59455400
 H                  0.85395300    3.24791200    1.63693700
 H                  1.95324900    3.00992000    0.26267700
 H                  1.29544600    4.60721900    0.58732900
 C                 -1.20800300    4.33242900    0.08375600
 H                 -2.14337900    4.22161900   -0.47421900
 H                 -1.44527400    4.27939900    1.15557400
 H                 -0.81195800    5.33605400   -0.11755500
 C                  0.87909900   -2.23406200    2.55154200
 H                  1.29100100   -3.21761300    2.29599000
 H                  1.56290200   -1.77367100    3.27901000
 H                 -0.08283600   -2.39966100    3.04135000
70
Me-TSD3-F1tBu
 C                  0.84238400    0.79631900   -1.56520100
 C                 -0.06662400   -0.22620000   -1.01910600
 C                 -0.04050100   -0.21767000    0.45474400
 C                  2.27228300    0.79364200   -1.08690400
 H                  2.92579300    0.62368900   -1.95270400
 H                  2.53445200    1.77099500   -0.66545900
 C                  2.50169500   -0.30872200   -0.05934900
 C                  1.38150400   -0.37313900    0.98957100
 H                  1.47286900   -1.34845800    1.47988300
 C                 -1.62630800   -2.19744200   -1.52009200
 C                 -0.72627700   -3.29295700   -0.90629100
 H                 -1.34815100   -4.06186500   -0.43125500
 H                 -0.14210500   -3.76850200   -1.70343300
 H                 -0.00948500   -2.92322200   -0.16932500
 Rh                -0.50641800    1.82190300   -0.22848800
 C                 -0.83890300   -0.96758900   -1.87441000
 H                 -0.80765900   -0.70588500   -2.93337800
 C                 -2.15573600   -2.78657900   -2.83283400
 H                 -1.30424100   -3.04015200   -3.47491000
 H                 -2.72695900   -3.70615900   -2.66091300
 H                 -2.78606500   -2.07976500   -3.38390000
 C                 -0.47887400    3.57090600   -1.12121600
 O                 -0.31742400    4.58988200   -1.62208700
 Cl                 1.18670500    2.84783600    1.20265000
 C                  2.63236700   -1.63966200   -0.80653800
 C                  3.82845800   -0.08199400    0.66343500
 O                  2.98421300   -2.62234000    0.03680300
 C                  3.18949800   -3.89899000   -0.56217900
 H                  3.51931200   -4.55924000    0.24033800
 H                  2.26035700   -4.27331900   -1.00413400
 H                  3.94941900   -3.83715500   -1.34664400
 O                  2.45859500   -1.81081900   -1.98993400
 O                  3.97928900    0.06583800    1.84777700
 O                  4.83509900   -0.07279600   -0.22754500
 C                  6.13071300    0.12603400    0.33455800
 H                  6.35736200   -0.65949100    1.06173700
 H                  6.83168300    0.09021200   -0.49991700
 H                  6.18553100    1.09464000    0.83999000
 C                 -2.75352500   -1.69605400   -0.59665500
 C                 -2.49976200   -1.00675400    0.62062600
 C                 -4.07308600   -1.80464900   -1.05102300
 C                 -3.59903400   -0.38279400    1.22729500
 C                 -5.14740800   -1.23928000   -0.37877300
 H                 -4.28320700   -2.35268800   -1.96288000
 C                 -4.90157700   -0.49469100    0.76043500
 H                 -3.44175900    0.22410000    2.10813700
 H                 -6.15647300   -1.36376600   -0.76398600
 H                 -5.70797600    0.00960900    1.28718700
 H                  1.61342100    0.38085900    1.74579600
 C                 -1.10906700   -0.98506100    1.27755900
 H                 -0.79041300   -2.04140900    1.24267300
 C                 -2.60326300    1.73186200   -0.44650800
 O                 -3.58150700    1.97599500   -0.99265100
 C                 -1.10798900   -0.72726600    2.84839700
 C                 -2.18460800   -1.60926500    3.51705500
 H                 -2.01612400   -2.66535100    3.26279000
 H                 -2.09183900   -1.51941900    4.60593800
 H                 -3.21935300   -1.38021100    3.26587200
 C                  0.18429500   -1.23163300    3.52983900
 H                  0.44267700   -2.25254400    3.21547000
 H                  1.05362700   -0.58986600    3.38374700
 H                  0.00962700   -1.26787400    4.61171600
 C                 -1.24325200    0.74669700    3.24611600
 H                 -0.39407400    1.33917700    2.88274500
 H                 -2.14678700    1.24179200    2.87760700
 H                 -1.25526100    0.82545600    4.34154700
 C                  0.71022400    1.27131700   -2.98137700
 H                  1.24597700    2.22072900   -3.09997500
 H                  1.19491900    0.54349500   -3.64979500
 H                 -0.32615800    1.41636100   -3.29960500
70
Me-F1tBu
 C                  0.58824800    0.48039000   -1.74164900
 C                 -0.15935400   -0.57539700   -1.00921100
 C                 -0.03385100   -0.12366900    0.41254600
 C                  2.06994200    0.53462100   -1.43360600
 H                  2.61936300    0.26569900   -2.34620600
 H                  2.41632700    1.53335800   -1.15609800
 C                  2.40456900   -0.47596900   -0.34404800
 C                  1.42018400   -0.39023300    0.84306300
 H                  1.45611000   -1.34848400    1.37132800
 C                 -1.88734300   -2.46729300   -0.92740300
 C                 -1.25295600   -3.51227600    0.02356900
 H                 -1.96043000   -3.79520800    0.81394800
 H                 -1.00361500   -4.42307200   -0.53502800
 H                 -0.32385100   -3.17192100    0.48948100
 Rh                -0.21006200    1.92145100   -0.32066500
 C                 -0.88027600   -1.54426200   -1.59537900
 H                 -0.83323700   -1.60306100   -2.68589100
 C                 -2.54270400   -3.27506900   -2.05399300
 H                 -1.76480200   -3.85480900   -2.56631800
 H                 -3.28679000   -3.98302500   -1.66916500
 H                 -3.02065400   -2.63457600   -2.80400000
 C                 -0.00300100    3.78323300   -1.18463700
 O                  0.25114100    4.79207200   -1.65051700
 Cl                 1.58682800    2.82266100    1.04496200
 C                  2.40745800   -1.86241000   -1.01695800
 C                  3.83103400   -0.22086500    0.14076800
 O                  2.12036100   -2.86519800   -0.18105700
 C                  2.10593300   -4.15412600   -0.78906900
 H                  1.83867500   -4.85760300    0.00093200
 H                  1.36400400   -4.18184000   -1.59528400
 H                  3.08755800   -4.39570800   -1.20669100
 O                  2.67132900   -2.03421100   -2.18454000
 O                  4.57646600    0.60665100   -0.31886900
 O                  4.15595500   -1.04733900    1.14375400
 C                  5.46853500   -0.86041900    1.67018400
 H                  5.57605300    0.14750900    2.08172200
 H                  5.58883500   -1.60854300    2.45425600
 H                  6.22063600   -0.99936600    0.88776400
 C                 -2.89287300   -1.52537100   -0.23143500
 C                 -2.49792200   -0.60144900    0.77266400
 C                 -4.21476000   -1.48289200   -0.68524200
 C                 -3.43617900    0.35130200    1.18844100
 C                 -5.13978800   -0.55820700   -0.21574300
 H                 -4.55056600   -2.19253000   -1.43412200
 C                 -4.74216000    0.38229400    0.71835500
 H                 -3.14045600    1.09538100    1.91833700
 H                 -6.15925000   -0.57340300   -0.59414400
 H                 -5.43396400    1.13709600    1.08449400
 H                  1.77545800    0.37844100    1.53479700
 C                 -1.10315300   -0.65161900    1.39633700
 H                 -0.87015800   -1.72270600    1.45875600
 C                 -1.90009500    1.60308100   -1.11975900
 O                 -2.87470000    1.57464500   -1.72825500
 C                 -1.01736900   -0.25323100    2.92251900
 C                 -2.20470700   -0.88795000    3.66786800
 H                 -2.05378600   -0.78371600    4.74935700
 H                 -3.17425600   -0.44573400    3.43108500
 H                 -2.27186400   -1.96311800    3.44539200
 C                  0.22087900   -0.89352400    3.58119000
 H                  0.30459600   -1.96335000    3.34319100
 H                  1.15889100   -0.40319400    3.31423100
 H                  0.12557200   -0.81076400    4.67079400
 C                 -0.93020300    1.24567600    3.22401400
 H                 -0.05216200    1.70280200    2.75240700
 H                 -1.80648600    1.82486900    2.91425500
 H                 -0.82956200    1.38686800    4.30876400
 C                  0.26352000    0.77984400   -3.17199400
 H                  0.72034600    1.72548700   -3.48836300
 H                  0.71500000   -0.01558800   -3.78708600
 H                 -0.80890000    0.80506500   -3.38379700
70
Me-TSF1-F2tBu
 C                  0.64903600    0.63900600   -1.79271600
 C                 -0.10070300   -0.47157100   -1.13866800
 C                  0.01896300   -0.19540500    0.32063200
 C                  2.11616100    0.74525300   -1.41798700
 H                  2.74159300    0.65592300   -2.31723400
 H                  2.37611800    1.73145000   -0.98437900
 C                  2.47804600   -0.31206900   -0.38794000
 C                  1.48711300   -0.19285700    0.77726000
 H                  1.65877600   -1.01186600    1.47528300
 C                 -2.10750700   -2.15434800   -1.38369800
 C                 -1.76537700   -3.55053300   -0.82405400
 H                 -2.69583500   -4.07950500   -0.58040100
 H                 -1.23542600   -4.13558100   -1.58716400
 H                 -1.14418500   -3.54999000    0.07553300
 Rh                -0.02709500    1.90073200   -0.21602500
 C                 -0.91094900   -1.31006100   -1.82188400
 H                 -0.79915000   -1.25398600   -2.90732900
 C                 -2.87665100   -2.43966900   -2.68437100
 H                 -2.21724400   -2.97035900   -3.38147100
 H                 -3.75039300   -3.07790200   -2.51059200
 H                 -3.20901900   -1.51461700   -3.17050600
 C                  0.39745400    3.85016100   -0.83004700
 O                  0.56728100    4.95461800   -1.05160200
 Cl                 0.19520100    2.94782600    2.01067700
 C                  2.45410300   -1.68170700   -1.06686800
 C                  3.87871200   -0.04304400    0.14959600
 O                  2.00545100   -2.65635600   -0.26966500
 C                  1.95094500   -3.94225200   -0.88095500
 H                  1.54608900   -4.62020600   -0.12776800
 H                  1.30035600   -3.91358100   -1.76209900
 H                  2.94888800   -4.26427300   -1.19232600
 O                  2.81734000   -1.85702700   -2.20594600
 O                  4.42175600    1.03336400    0.12596400
 O                  4.40983000   -1.14152600    0.69713200
 C                  5.70486600   -0.96339000    1.27338800
 H                  5.66604300   -0.22122500    2.07578600
 H                  5.99667900   -1.93785300    1.66515600
 H                  6.41709600   -0.62433600    0.51583200
 C                 -2.95616900   -1.30137900   -0.41880500
 C                 -2.39032800   -0.67071800    0.71130600
 C                 -4.29764900   -1.03219000   -0.71483500
 C                 -3.14649200    0.27907600    1.40736500
 C                 -5.05769800   -0.14154600    0.03309800
 H                 -4.77357300   -1.51602300   -1.56223900
 C                 -4.47018400    0.54366500    1.08629600
 H                 -2.68372000    0.82524500    2.22468400
 H                 -6.09828800    0.03338600   -0.23033000
 H                 -5.03102500    1.28121400    1.65518300
 H                  1.72051100    0.73376200    1.33210100
 C                 -0.97582400   -1.00038600    1.16118300
 H                 -0.77514000   -2.00235300    0.76452400
 C                 -1.75818500    1.85441000   -0.91418400
 O                 -2.77095400    1.95128000   -1.44993100
 C                 -0.79632100   -1.26419400    2.70941700
 C                 -2.05104300   -2.00160500    3.20866600
 H                 -1.89306900   -2.32717400    4.24404700
 H                 -2.95266800   -1.38458100    3.19355800
 H                 -2.25327600   -2.89802300    2.60406300
 C                 -0.54624700   -0.04061600    3.58944200
 H                 -0.38165100   -0.37441800    4.62341700
 H                  0.33200700    0.53295700    3.27517200
 H                 -1.38120700    0.66529200    3.60745900
 C                  0.36447800   -2.25205200    2.96767800
 H                  0.44091700   -3.03116100    2.19606400
 H                  1.34017700   -1.76423700    3.05742100
 H                  0.20131200   -2.75805100    3.92711900
 C                  0.36556800    0.98887400   -3.22221700
 H                 -0.70539600    1.05103700   -3.44100400
 H                  0.83336900    1.94600500   -3.48400000
 H                  0.80684200    0.22109700   -3.87813400
70
Me-F2tBu
 C                  0.64911900    0.67176900   -1.87467700
 C                 -0.12570600   -0.46126500   -1.27554500
 C                  0.02280300   -0.27267700    0.18832400
 C                  2.15857600    0.55786500   -1.72336200
 H                  2.59220100    0.10960800   -2.62969300
 H                  2.62891200    1.54226900   -1.60003400
 C                  2.49093800   -0.31343700   -0.51648900
 C                  1.44888300    0.01190100    0.57522600
 H                  1.69668500   -0.39289500    1.55829500
 C                 -2.20622900   -2.04519600   -1.51492600
 C                 -1.90732600   -3.48532000   -1.04998500
 H                 -2.85196000   -3.99149200   -0.81290100
 H                 -1.42135200   -4.04208700   -1.86207200
 H                 -1.26372200   -3.56700700   -0.16950100
 Rh                 0.05972600    1.82849100   -0.16043300
 C                 -0.98762900   -1.23840400   -1.96384100
 H                 -0.91334700   -1.13683200   -3.04907200
 C                 -3.04140700   -2.22499700   -2.79426400
 H                 -2.43719300   -2.75151500   -3.54278600
 H                 -3.93910400   -2.82818900   -2.61724000
 H                 -3.34360300   -1.26210000   -3.22288200
 C                  0.75346400    3.70527600   -0.60776400
 O                  1.08937500    4.77917600   -0.79016500
 Cl                -0.50346100    2.88299000    2.04851800
 C                  2.48668800   -1.77732900   -0.95727400
 C                  3.85674700    0.04104700    0.05965600
 O                  1.87911300   -2.58673100   -0.08759100
 C                  1.77712800   -3.94590400   -0.50669800
 H                  1.28670600   -4.47663500    0.31192600
 H                  1.17440500   -4.00375500   -1.42003900
 H                  2.76684600   -4.36758800   -0.70213100
 O                  2.98724300   -2.15161000   -1.98918500
 O                  4.35234700    1.13927900    0.01193900
 O                  4.39282000   -1.00146500    0.70289900
 C                  5.64790200   -0.74376300    1.33700200
 H                  5.53408000    0.02195600    2.10975700
 H                  5.96227300   -1.68965300    1.77774100
 H                  6.38112200   -0.39759200    0.60345500
 C                 -2.97235900   -1.21726600   -0.46222000
 C                 -2.34592200   -0.70952600    0.69797300
 C                 -4.30636100   -0.85970100   -0.69272300
 C                 -3.04007600    0.19931100    1.50402900
 C                 -5.00233200   -0.00417600    0.15228600
 H                 -4.82645300   -1.24412600   -1.56436800
 C                 -4.35696400    0.55157700    1.24610500
 H                 -2.52748200    0.66574600    2.34010400
 H                 -6.03853900    0.24358500   -0.06665900
 H                 -4.86555400    1.26039700    1.89469900
 H                  1.62194700    1.14338500    0.77249300
 C                 -0.91755400   -1.09993800    1.05343600
 H                 -0.76575100   -2.08972600    0.60740400
 C                 -1.71383200    2.02790000   -0.80658200
 O                 -2.76184600    2.18740700   -1.24034300
 C                 -0.63178500   -1.41006800    2.57185900
 C                 -1.86294000   -2.12380500    3.15447000
 H                 -1.59812100   -2.57834800    4.11743700
 H                 -2.70855300   -1.45345600    3.32770200
 H                 -2.20864100   -2.92812500    2.48914800
 C                 -0.27402100   -0.22805700    3.47523100
 H                  0.68253000    0.23889600    3.21503700
 H                 -1.00769800    0.58133900    3.46361900
 H                 -0.18643100   -0.59057900    4.50831900
 C                  0.50165800   -2.44636700    2.68089100
 H                  0.23415100   -3.37551800    2.15649100
 H                  1.46405400   -2.11718400    2.27948000
 H                  0.65646900   -2.69959800    3.73714100
 C                  0.24918200    1.17916900   -3.23165900
 H                  0.74071300    2.13651100   -3.44670500
 H                  0.56873700    0.47219600   -4.01365300
 H                 -0.83342100    1.31503800   -3.32711900
70
Me-TSF2-F3tBu
 C                 -0.65615500   -0.57599000   -1.93116800
 C                  0.33264500    0.40004600   -1.37519600
 C                  0.05825300    0.46182300    0.08026000
 C                 -2.08446500   -0.06211300   -1.90418900
 H                 -2.22438500    0.64852400   -2.73687200
 H                 -2.80374900   -0.87344000   -2.06921800
 C                 -2.41063600    0.59777000   -0.55335200
 C                 -1.29510300    0.27585300    0.43532500
 H                 -1.55908400    0.36398200    1.48521500
 C                  2.67850900    1.55163800   -1.57919600
 C                  2.54301600    3.06865000   -1.32357200
 H                  3.51107100    3.47636500   -1.00491800
 H                  2.25291100    3.57033900   -2.25593200
 H                  1.80269300    3.35172300   -0.56948100
 Rh                -0.37700800   -1.74896100   -0.13462400
 C                  1.38899100    0.88459700   -2.05448700
 H                  1.38666100    0.65699200   -3.12278600
 C                  3.63747000    1.45295200   -2.77737100
 H                  3.18300400    1.95476800   -3.63988600
 H                  4.59502400    1.94769000   -2.57870800
 H                  3.83223000    0.41159200   -3.05968600
 C                 -1.17257300   -3.41080100   -0.72980300
 O                 -1.70299600   -4.35994700   -1.08373500
 Cl                 0.03896800   -2.65293300    2.16987700
 C                 -2.58050400    2.10443900   -0.77029400
 C                 -3.74861600    0.10252700    0.00129600
 O                 -1.40899000    2.73646000   -0.88844000
 C                 -1.50066800    4.13095200   -1.17920700
 H                 -0.47259300    4.48523600   -1.27450800
 H                 -2.05119200    4.29388600   -2.11002800
 H                 -2.01480400    4.65637600   -0.36825000
 O                 -3.65388600    2.63864500   -0.89963100
 O                 -4.50062300   -0.65627700   -0.55510600
 O                 -3.94988500    0.60955800    1.22089200
 C                 -5.18121500    0.23382600    1.84002200
 H                 -5.23117600   -0.85181100    1.96217900
 H                 -5.19282400    0.72915500    2.81079300
 H                 -6.02646700    0.56331400    1.22948300
 C                  3.22879600    0.76712400   -0.36705300
 C                  2.45040600    0.50631300    0.78479200
 C                  4.50554100    0.19622100   -0.42814300
 C                  2.93507400   -0.37451200    1.75588700
 C                  4.99891100   -0.63056900    0.57421700
 H                  5.14322500    0.38519200   -1.28552300
 C                  4.19832200   -0.94173400    1.66234000
 H                  2.29141700   -0.65085100    2.58473900
 H                  5.99857600   -1.04929800    0.48284200
 H                  4.54489200   -1.62473300    2.43382500
 H                 -1.82979200   -1.41590600    0.41972300
 C                  1.08704200    1.15082100    0.95306900
 H                  1.15486100    2.09158400    0.39464700
 C                  1.56686100   -2.24458300   -0.56769900
 O                  2.61167900   -2.63137500   -0.80542900
 C                  0.69932400    1.69669600    2.36983900
 C                  1.90249100    2.49467000    2.89187200
 H                  1.64208000    2.97402700    3.84388700
 H                  2.77943900    1.86324100    3.06414500
 H                  2.19424900    3.28652300    2.18644300
 C                 -0.44345100    2.72053200    2.22600600
 H                 -0.23909900    3.44456200    1.42489500
 H                 -1.42659300    2.27655900    2.03188800
 H                 -0.53723100    3.28261400    3.16336900
 C                  0.29372300    0.66894800    3.43497100
 H                 -0.24227200    1.18097800    4.24510300
 H                 -0.34043500   -0.13882500    3.05456500
 H                  1.15952400    0.18230100    3.89530400
 C                 -0.32862800   -1.24618400   -3.23694600
 H                 -1.03452400   -2.05971700   -3.44379100
 H                 -0.41237700   -0.52946100   -4.07018400
 H                  0.68706100   -1.65634000   -3.25480400
70
Me-F3tBu
 C                 -0.65939600   -0.58860700   -1.92216600
 C                  0.37565000    0.36092100   -1.39629900
 C                  0.08463700    0.54994500    0.04211600
 C                 -2.05211900    0.01302900   -1.92888300
 H                 -2.11160500    0.75212900   -2.74532700
 H                 -2.81107800   -0.74930700   -2.13897900
 C                 -2.37972100    0.65564700   -0.56888600
 C                 -1.24440300    0.40382700    0.41321300
 H                 -1.50830600    0.47650400    1.46361700
 C                  2.78101700    1.39137700   -1.62774100
 C                  2.70036100    2.92450600   -1.46050600
 H                  3.68059500    3.31226200   -1.15474800
 H                  2.43912000    3.38265700   -2.42286400
 H                  1.96518100    3.28159100   -0.73322000
 Rh                -0.50696100   -1.74845900   -0.09876100
 C                  1.47045200    0.74674900   -2.07953300
 H                  1.47666300    0.45427600   -3.13151600
 C                  3.74780300    1.18674600   -2.80581600
 H                  3.32051300    1.64869000   -3.70363300
 H                  4.71936500    1.66091800   -2.62615300
 H                  3.90968600    0.12375200   -3.02004700
 C                 -1.09480900   -3.41054800   -0.79051300
 O                 -1.51196600   -4.38533800   -1.22208700
 Cl                -0.24300900   -2.54927400    2.25207400
 C                 -2.59366800    2.16433100   -0.75832700
 C                 -3.70119200    0.12525900   -0.00429200
 O                 -1.45601200    2.78578400   -1.08963800
 C                 -1.57630600    4.19153700   -1.29917800
 H                 -0.57231100    4.54538900   -1.53940200
 H                 -2.26601900    4.40191700   -2.12174400
 H                 -1.95056200    4.68090900   -0.39407400
 O                 -3.66103200    2.71779800   -0.66825800
 O                 -4.49037900   -0.55780200   -0.60721400
 O                 -3.85808300    0.52167800    1.25994800
 C                 -5.07909200    0.11367800    1.87673100
 H                 -5.16218100   -0.97669100    1.87391600
 H                 -5.04022900    0.49136400    2.89840800
 H                 -5.93190300    0.53954900    1.34051200
 C                  3.29185700    0.65757600   -0.36794700
 C                  2.48345200    0.47234500    0.77686100
 C                  4.55523800    0.05559600   -0.37141500
 C                  2.91704700   -0.38129100    1.79546600
 C                  5.00559400   -0.73047500    0.68314300
 H                  5.21469200    0.18725500   -1.22308400
 C                  4.17065800   -0.97656100    1.76249100
 H                  2.24363900   -0.60392500    2.61740800
 H                  5.99868500   -1.17161900    0.63876300
 H                  4.48221000   -1.63169000    2.57202900
 H                 -2.04788400   -1.70014400    0.18169400
 C                  1.15296900    1.18777800    0.89933100
 H                  1.28122900    2.09959800    0.30261100
 C                  1.52551700   -2.19345600   -0.35682400
 O                  2.52488900   -2.69585200   -0.57257900
 C                  0.78511700    1.81472500    2.28672300
 C                  2.02237600    2.57664000    2.78277700
 H                  1.77664900    3.11704000    3.70554400
 H                  2.86365000    1.91054500    2.99828200
 H                  2.36293100    3.31530200    2.04213700
 C                 -0.30229600    2.88621000    2.08155400
 H                 -0.02698000    3.58565900    1.27938800
 H                 -1.29694100    2.48268200    1.85962300
 H                 -0.40250000    3.47261800    3.00318400
 C                  0.32426900    0.85453800    3.39324100
 H                 -0.24045800    1.41594600    4.14879700
 H                 -0.30131000    0.02883900    3.03796900
 H                  1.16844000    0.39567700    3.91837500
 C                 -0.35000200   -1.30754100   -3.20685100
 H                 -1.11583900   -2.06198600   -3.42303700
 H                 -0.34533600   -0.60272700   -4.05438100
 H                  0.62718100   -1.80370600   -3.18325900
70
Me-TSF3-F4tBu
 C                  0.69926400   -0.84940200    1.72927900
 C                 -0.38050500    0.12367000    1.37974200
 C                 -0.09106500    0.86868100    0.13454000
 C                  2.08231200   -0.22937000    1.73379200
 H                  2.12069000    0.40134200    2.63453200
 H                  2.85905200   -0.99289700    1.85485100
 C                  2.40654500    0.61346300    0.49547900
 C                  1.18096200    0.95573300   -0.30967200
 H                  1.39597700    1.44080700   -1.25487800
 C                 -2.90766500    0.78377800    1.85177300
 C                 -3.03451900    2.27395400    2.23721000
 H                 -4.06793500    2.59979000    2.06488500
 H                 -2.81258900    2.39959800    3.30424800
 H                 -2.37958300    2.95870000    1.69259700
 Rh                 0.47810500   -1.95864500   -0.16319800
 C                 -1.52601300    0.17926600    2.10278600
 H                 -1.51389200   -0.42220600    3.01226800
 C                 -3.83075900    0.05386700    2.84416400
 H                 -3.46312900    0.21507800    3.86457300
 H                 -4.85594300    0.43787200    2.80442500
 H                 -3.85525600   -1.02701900    2.65781600
 C                  1.25453700   -3.39075600    0.66780900
 O                  1.76973200   -4.30792500    1.13522100
 Cl                 0.10040200   -1.78313500   -2.55795500
 C                  2.98224900    1.99529700    0.84833000
 C                  3.49335600   -0.06925900   -0.35000500
 O                  2.32014400    2.56455300    1.86328600
 C                  2.73176800    3.89494400    2.17519800
 H                  2.11947000    4.20845600    3.02113800
 H                  3.79285500    3.91816500    2.43948900
 H                  2.57030500    4.55683100    1.31846700
 O                  3.86920300    2.53474800    0.23457200
 O                  4.35246000   -0.77689300    0.11890600
 O                  3.37194600    0.21497100   -1.64197800
 C                  4.28918100   -0.45815100   -2.50215600
 H                  4.15703000   -1.54144700   -2.41280900
 H                  4.04562100   -0.13226300   -3.51303100
 H                  5.31956600   -0.19783600   -2.24440100
 C                 -3.32296500    0.47842400    0.40024400
 C                 -2.46962400    0.76488600   -0.68665800
 C                 -4.51779000   -0.19960400    0.13638500
 C                 -2.77620200    0.24881700   -1.94861700
 C                 -4.84375500   -0.64776700   -1.13838700
 H                 -5.21233700   -0.41492400    0.94224900
 C                 -3.95079300   -0.45460600   -2.18152400
 H                 -2.07203500    0.38276800   -2.76348700
 H                 -5.78160700   -1.17381300   -1.30121700
 H                 -4.15965200   -0.84552400   -3.17417700
 H                  1.97659900   -1.80875200   -0.56888200
 C                 -1.24211800    1.63742900   -0.47574800
 H                 -1.50758700    2.28538500    0.36632100
 C                 -1.56360200   -2.43332800    0.10960300
 O                 -2.60450400   -2.88338800    0.21068200
 C                  0.50078800   -1.68886100    2.96841000
 H                  1.34957400   -2.36388600    3.11872000
 H                  0.44914700   -1.03793000    3.85514900
 H                 -0.41315000   -2.29130500    2.93945000
 C                 -0.93980500    2.69675700   -1.58239100
 C                 -2.24703500    3.44698400   -1.87471300
 H                 -2.66398400    3.89203900   -0.95926800
 H                 -2.05653900    4.26057100   -2.58598300
 H                 -3.01235600    2.79471800   -2.30638700
 C                  0.01845900    3.75962700   -1.01050400
 H                  0.05573900    4.61750100   -1.69360900
 H                 -0.33640400    4.13054000   -0.03761500
 H                  1.04825700    3.41272300   -0.88061200
 C                 -0.37283500    2.14337000   -2.90865500
 H                  0.37457700    2.83225700   -3.32261500
 H                  0.09858900    1.15680100   -2.81449200
 H                 -1.15671400    2.04459200   -3.66835800
70
Me-F4tBu
 C                 -0.28414800   -1.32977300   -1.56538800
 C                  0.20965500    0.02022400   -1.25420500
 C                 -0.66959200    0.92618000   -0.49363300
 C                 -1.72602300   -1.63045800   -1.21899400
 H                 -2.31811100   -1.32491900   -2.10005200
 H                 -1.86916100   -2.71111400   -1.10210000
 C                 -2.31741600   -0.91652500   -0.00210200
 C                 -1.76695600    0.47108200    0.12884300
 H                 -2.34097500    1.14352500    0.75657500
 C                  2.50409200    1.40794500   -1.17742700
 C                  2.58085800    2.49366200   -2.28105000
 H                  3.36510800    3.21368700   -2.01872300
 H                  2.84813000    2.03569700   -3.24226500
 H                  1.65562200    3.05553800   -2.43305100
 Rh                 1.34047900   -1.84525600   -0.17666300
 C                  1.53575900    0.29671800   -1.56940600
 H                  1.96938800   -0.34080000   -2.34166300
 C                  3.89818700    0.75304300   -1.21589400
 H                  4.05201000    0.27471400   -2.19098800
 H                  4.69319500    1.49736200   -1.09547800
 H                  4.01904200   -0.01376600   -0.44292800
 C                  1.98206300   -3.08492900   -1.42582700
 O                  2.39520300   -3.90570700   -2.11567400
 Cl                 0.57533600   -0.84712300    1.93225000
 C                 -3.82965300   -0.86761500   -0.25756400
 C                 -2.19576700   -1.77752100    1.26504800
 O                 -4.19822300    0.26193700   -0.88112500
 C                 -5.58426500    0.33883100   -1.21162500
 H                 -5.72054900    1.29923600   -1.71039500
 H                 -5.86860300   -0.48401400   -1.87412800
 H                 -6.19769100    0.28547500   -0.30745700
 O                 -4.59091900   -1.76446600    0.00555100
 O                 -1.89191600   -2.94227100    1.27738600
 O                 -2.59241800   -1.07706800    2.32958000
 C                 -2.49703200   -1.77504600    3.56900300
 H                 -1.45270000   -2.04361800    3.75868500
 H                 -2.86071900   -1.08589000    4.33216700
 H                 -3.10759600   -2.68258700    3.54756600
 C                  2.20528400    2.01655900    0.20050400
 C                  0.91699700    2.47256600    0.54897300
 C                  3.21488500    2.09810600    1.16435700
 C                  0.67919200    2.90794100    1.85204800
 C                  2.97173500    2.57257000    2.44754500
 H                  4.22350500    1.77226400    0.92947700
 C                  1.69086000    2.96720900    2.80024700
 H                 -0.32531500    3.20467400    2.13865000
 H                  3.78371500    2.61473100    3.16966400
 H                  1.47384800    3.31437700    3.80758300
 H                  0.60434400   -3.10218400    0.40447500
 C                 -0.20451800    2.36627700   -0.46866500
 H                  0.28356500    2.48032100   -1.43959000
 C                  2.96099100   -1.91066200    1.04168700
 O                  3.82780300   -1.96649200    1.78222200
 C                 -1.26424700    3.51160600   -0.57092600
 C                 -0.50851500    4.84471000   -0.54267200
 H                 -1.17747100    5.65966600   -0.84768200
 H                 -0.12277400    5.08177200    0.45443100
 H                  0.34555800    4.83868500   -1.23367000
 C                 -1.92732100    3.37635200   -1.94804500
 H                 -2.41238100    2.39897500   -2.06286600
 H                 -2.69311300    4.15160200   -2.08121700
 H                 -1.19330000    3.49339400   -2.75768400
 C                 -2.40188100    3.58644600    0.45897400
 H                 -3.17725300    2.83512300    0.27554800
 H                 -2.07690400    3.49280000    1.49982700
 H                 -2.89052400    4.56559300    0.36555600
 C                 -0.03913000   -1.85883900   -2.97215100
 H                 -0.72498400   -1.35211600   -3.66733000
 H                  0.97265600   -1.70708200   -3.35632000
 H                 -0.26267000   -2.93091900   -3.02646400
70
Me-TSF4-product3tBu
 C                 -0.16246800   -1.32649500   -1.57349400
 C                  0.19949600    0.07748600   -1.26484700
 C                 -0.75914000    0.88285900   -0.48595100
 C                 -1.62162200   -1.66734100   -1.32491300
 H                 -2.16702400   -1.23152800   -2.18103900
 H                 -1.78379100   -2.75030900   -1.35618400
 C                 -2.25005600   -1.09366900   -0.05776400
 C                 -1.80338300    0.32165300    0.14113600
 H                 -2.42175000    0.92399900    0.79622300
 C                  2.32889000    1.69417900   -1.20158800
 C                  2.28805900    2.81013500   -2.27589700
 H                  3.00569600    3.59299400   -2.00323100
 H                  2.58415600    2.40345500   -3.25157800
 H                  1.31244100    3.28678700   -2.40226800
 Rh                 1.56071500   -1.73393100   -0.16334500
 C                  1.46920900    0.50292500   -1.60574300
 H                  1.98640000   -0.11692600   -2.33855000
 C                  3.77795000    1.17536600   -1.26955200
 H                  3.97053900    0.74719500   -2.26070900
 H                  4.49893700    1.98704400   -1.12341400
 H                  3.97155300    0.39791400   -0.52251300
 C                  2.35659200   -2.95645900   -1.34390700
 O                  2.85005300   -3.74964900   -2.01522700
 Cl                 0.66939400   -0.83493700    1.94429800
 C                 -3.76466600   -1.16430900   -0.28986000
 C                 -2.02358700   -2.02102400    1.14302500
 O                 -4.27567100    0.00412500   -0.70281100
 C                 -5.67294600   -0.02240900   -0.99417800
 H                 -5.93400000    0.99133100   -1.30045100
 H                 -5.88477600   -0.73440600   -1.79730200
 H                 -6.24390900   -0.31616100   -0.10865800
 O                 -4.41054700   -2.17597300   -0.17520400
 O                 -1.57533500   -3.13749800    1.06911600
 O                 -2.49365600   -1.45226100    2.25206200
 C                 -2.28577700   -2.20581200    3.44647100
 H                 -1.21093000   -2.31938900    3.62129600
 H                 -2.74730800   -1.63083300    4.24995500
 H                 -2.74971500   -3.19275800    3.36301300
 C                  1.99300200    2.22808800    0.19919000
 C                  0.67409400    2.56323700    0.56831800
 C                  3.00028300    2.36386600    1.15871500
 C                  0.41477500    2.96082200    1.87936800
 C                  2.73133900    2.79210400    2.45306900
 H                  4.02968200    2.12384000    0.91134500
 C                  1.42766000    3.08506100    2.81989000
 H                 -0.60635800    3.17685000    2.17918100
 H                  3.54285700    2.88145700    3.17127500
 H                  1.19315400    3.40025400    3.83378200
 H                  0.27663800   -2.68114100   -0.29277600
 C                 -0.44096500    2.36188100   -0.44024000
 H                  0.01996700    2.54047900   -1.41457400
 C                  3.12246300   -1.66960400    1.03097700
 O                  3.98983500   -1.66680800    1.77606600
 C                 -1.61700500    3.39018300   -0.51243100
 C                 -1.00379100    4.79442000   -0.46625300
 H                 -1.75867500    5.54170400   -0.74305400
 H                 -0.62505400    5.05041100    0.52922800
 H                 -0.16653800    4.88946700   -1.17133600
 C                 -2.27616700    3.21112500   -1.88650400
 H                 -2.65397600    2.18903100   -2.01610800
 H                 -3.12350800    3.90048700   -1.99586200
 H                 -1.56880600    3.42300300   -2.70059600
 C                 -2.74539800    3.32002400    0.52813100
 H                 -3.45308500    2.51252400    0.31097900
 H                 -2.40125900    3.20169700    1.56006300
 H                 -3.31704100    4.25688000    0.48719600
 C                  0.19991100   -1.86885100   -2.94617000
 H                 -0.48812900   -1.43629100   -3.68681900
 H                  1.21567100   -1.64390300   -3.27932600
 H                  0.06811400   -2.95648700   -2.97572800
64
Me-product3tBu
 C                  1.00119800   -1.11484900    2.25541900
 C                 -0.23144500   -0.65749900    1.48555600
 C                 -0.05953500    0.37011800    0.45205200
 C                  2.30260100   -0.58837200    1.64708600
 H                  2.51742400    0.41328600    2.05144100
 H                  3.13626800   -1.24490800    1.92627800
 C                  2.25976600   -0.43483700    0.11829200
 C                  1.08113300    0.42609900   -0.25092700
 H                  1.18962000    1.08718900   -1.10461000
 C                 -2.78722900   -1.17058900    1.08355600
 C                 -3.75229100   -0.30368800    1.92341000
 H                 -4.77143900   -0.40345200    1.52896600
 H                 -3.75381600   -0.64033300    2.96817500
 H                 -3.49799200    0.76121700    1.91642600
 C                 -1.41374700   -1.24254000    1.74209100
 H                 -1.39129900   -1.98510400    2.54681600
 C                 -3.33262000   -2.60688500    1.18744500
 H                 -3.29230400   -2.93554600    2.23224000
 H                 -4.38089200   -2.67245600    0.87612300
 H                 -2.74073500   -3.30971400    0.58942000
 C                  3.59176500    0.17779300   -0.28215600
 C                  2.16581400   -1.79317300   -0.56912600
 O                  3.54889000    1.51867100   -0.29573100
 C                  4.79751400    2.15194700   -0.56699600
 H                  4.60444400    3.22482500   -0.53969800
 H                  5.54050700    1.87573400    0.18716100
 H                  5.17392900    1.85453400   -1.55012100
 O                  4.59409000   -0.46392300   -0.48391000
 O                  2.09413800   -2.86138800   -0.01415900
 O                  2.14469000   -1.63501100   -1.89930800
 C                  2.07496400   -2.84582400   -2.64635600
 H                  1.15985300   -3.39504600   -2.40476100
 H                  2.07828400   -2.55475700   -3.69723000
 H                  2.93583400   -3.48289400   -2.42220700
 C                 -2.80231800   -0.67461900   -0.37600900
 C                 -2.14411500    0.50725800   -0.78964700
 C                 -3.54189000   -1.37330500   -1.33550200
 C                 -2.23686100    0.91053200   -2.12188800
 C                 -3.63879900   -0.95110900   -2.65685500
 H                 -4.06415500   -2.28320600   -1.05922100
 C                 -2.98048100    0.19981500   -3.05586500
 H                 -1.71949400    1.80865900   -2.44365100
 H                 -4.22685700   -1.52969500   -3.36571300
 H                 -3.03702600    0.54719300   -4.08500200
 H                  1.03568900   -2.21052900    2.20538400
 C                 -1.27408600    1.24123000    0.21337900
 H                 -1.82041000    1.18496500    1.16079800
 C                 -1.03653800    2.77877900    0.10890200
 C                 -2.39801900    3.45957800   -0.05908900
 H                 -2.29781000    4.54339500    0.08265400
 H                 -2.83366300    3.28960700   -1.04961000
 H                 -3.11772800    3.09067200    0.68510500
 C                 -0.45500300    3.21805400    1.46013600
 H                 -1.13607500    2.97804900    2.28821500
 H                  0.50833400    2.72841100    1.65595000
 H                 -0.28619100    4.30268400    1.46923300
 C                 -0.07301000    3.30193300   -0.96506400
 H                  0.96925000    3.06798500   -0.72230300
 H                 -0.27508300    2.93017200   -1.97483500
 H                 -0.15206600    4.39663200   -1.00410400
 C                  0.91691000   -0.68544000    3.71777100
 H                  0.05583800   -1.13678700    4.22230600
 H                  1.82160800   -0.97594300    4.26678900
 H                  0.81161200    0.40592400    3.79076300
70
Me-G1tBu
 C                  0.03372100   -0.86077200    0.87198200
 C                  0.02073400    0.49419400    0.49304500
 C                 -1.24072300    1.05544600   -0.10352300
 C                 -1.06377900   -1.79897700    0.42717300
 H                 -0.71557600   -2.29444900   -0.49693200
 H                 -1.18584200   -2.59079400    1.17321200
 C                 -2.40673400   -1.12604800    0.18570500
 C                 -2.20419400    0.08418600   -0.72501800
 H                 -1.83916800   -0.30626600   -1.68556200
 H                 -3.17231500    0.54363000   -0.92974100
 C                  2.35377500    1.54005200    1.42274300
 C                  1.76342700    1.84216400    2.80632900
 H                  2.54859800    2.09963100    3.52772700
 H                  1.08442300    2.70305700    2.74189000
 H                  1.19205000    0.99672900    3.20513500
 Rh                 1.64693800   -0.12866100   -1.02981200
 C                  1.20448800    1.35338200    0.42824500
 H                  0.96713100    2.30382400   -0.05224500
 C                  3.16471400    2.76241600    0.96965300
 H                  2.54336100    3.66854900    0.97091300
 H                  4.01116800    2.92864800    1.64582000
 H                  3.56907700    2.62098500   -0.04026800
 C                 -3.36870600   -2.10319200   -0.47457300
 C                 -2.98905900   -0.67731800    1.51968600
 O                 -3.61005100   -3.13958700    0.34076000
 C                 -4.48519600   -4.13346800   -0.19132400
 H                 -4.58790800   -4.89286400    0.58417200
 H                 -5.45833200   -3.69594700   -0.43272000
 H                 -4.06127800   -4.56898000   -1.10083500
 O                 -3.83835000   -1.98489600   -1.57769800
 O                 -2.40506600   -0.68319900    2.57583900
 O                 -4.24486200   -0.23665500    1.36290600
 C                 -4.86858100    0.25157600    2.54955800
 H                 -4.94902700   -0.54496000    3.29495400
 H                 -4.28614700    1.07476200    2.97523500
 H                 -5.85782900    0.59928400    2.24942900
 C                  3.26875100    0.33524900    1.39811600
 C                  3.12878500   -0.56459400    0.33649100
 C                  4.21684800    0.07476600    2.38769100
 C                  3.93345300   -1.69470700    0.25017800
 C                  5.01251000   -1.06509500    2.31648900
 H                  4.33088400    0.75840500    3.22935400
 C                  4.86938400   -1.94915900    1.25221200
 H                  3.80201100   -2.38879500   -0.57806500
 H                  5.74709700   -1.26073400    3.09463000
 H                  5.48919200   -2.84169200    1.19710500
 C                 -1.50092900    2.36801400    0.03463300
 H                 -0.76877300    2.94721200    0.60235800
 C                  0.36706100    0.37088100   -2.55983900
 O                 -0.20663900    0.65988200   -3.50338400
 C                  3.17192000    0.58035800   -1.88533100
 O                  4.11696800    1.01199800   -2.37296400
 Cl                 1.46387500   -2.44351900   -1.91379000
 C                  0.85686900   -1.51506900    1.93353800
 H                  1.68211000   -0.93618200    2.33411400
 H                  0.14984500   -1.72392300    2.74941400
 H                  1.24388000   -2.47862300    1.57611700
 C                 -2.64849000    3.21219100   -0.49624100
 C                 -2.28768600    4.67859700   -0.23416800
 H                 -2.16232800    4.86998400    0.83965200
 H                 -1.35150700    4.95113300   -0.73873300
 H                 -3.07611400    5.34423700   -0.60611100
 C                 -2.82191700    3.04184900   -2.01025400
 H                 -3.15577300    2.04011400   -2.29799600
 H                 -3.56797400    3.75607700   -2.38278700
 H                 -1.87661300    3.23848000   -2.53239700
 C                 -3.96101500    2.91519500    0.23958200
 H                 -3.82844500    3.03479100    1.32347000
 H                 -4.73819600    3.62043600   -0.08408500
 H                 -4.33236300    1.90074000    0.05941600
70
Me-TSG1-product4tBu
 C                  0.16390500   -0.73459900    0.99056800
 C                  0.14810700    0.67445200    0.62123200
 C                 -1.17276200    1.25415700    0.22572000
 C                 -0.72656500   -1.67389900    0.22304300
 H                 -0.31432500   -1.86213500   -0.77960500
 H                 -0.78970500   -2.64114100    0.73438500
 C                 -2.14038900   -1.09350100    0.03120200
 C                 -2.07681900    0.33011100   -0.54209900
 H                 -1.70927500    0.23204900   -1.57716100
 H                 -3.09635700    0.71588800   -0.59928700
 C                  2.55064400    1.21938600    1.63290500
 C                  2.25446800    1.66431800    3.07352400
 H                  2.12439600    2.75384700    3.09454200
 H                  1.33685700    1.22705700    3.47973000
 H                  3.08290900    1.42400200    3.75151800
 Rh                 1.47476100    0.39840000   -1.04064600
 C                  1.33823000    1.49933300    0.75409800
 H                  1.17690600    2.56739400    0.59069700
 C                  3.73723600    2.06692700    1.14801800
 H                  3.47132200    3.13243300    1.14045000
 H                  4.59437600    1.93692200    1.81979400
 H                  4.05523400    1.78775000    0.13870200
 C                 -2.99551900   -1.91908400   -0.92703700
 C                 -2.86364900   -1.10742800    1.37442600
 O                 -2.37929900   -2.99991200   -1.39605600
 C                 -3.13156000   -3.76230600   -2.33909800
 H                 -2.48836500   -4.59009500   -2.63701500
 H                 -4.05433900   -4.13173600   -1.88204100
 H                 -3.38904300   -3.14683600   -3.20547900
 O                 -4.12089300   -1.58951200   -1.21927700
 O                 -3.06136600   -0.15370900    2.08583800
 O                 -3.20468800   -2.36318900    1.70572300
 C                 -3.86754400   -2.50001700    2.96080900
 H                 -3.21965200   -2.16470100    3.77744900
 H                 -4.78465900   -1.90438000    2.97685800
 H                 -4.09729700   -3.56034500    3.06769800
 C                  2.91879700   -0.24536800    1.46585800
 C                  2.30676700   -0.93195200    0.39851400
 C                  3.82980000   -0.91605700    2.27349400
 C                  2.60088400   -2.27716400    0.15796000
 C                  4.11317200   -2.26143100    2.03607900
 H                  4.32216000   -0.39945200    3.09771000
 C                  3.50308700   -2.94232000    0.98303100
 H                  2.12915200   -2.78009600   -0.68703500
 H                  4.81871000   -2.78272200    2.67963700
 H                  3.74114500   -3.98807800    0.80098400
 C                 -1.46905600    2.51981600    0.56034800
 H                 -0.72289400    3.04295700    1.16380000
 C                  0.63535400    1.72133300   -2.20175000
 O                  0.10953900    2.49029100   -2.86783800
 C                  3.28370200    0.40405600   -1.93789300
 O                  4.32408800    0.31625400   -2.40416200
 Cl                 0.80296200   -1.37916400   -2.73507900
 C                 -2.69164300    3.36035100    0.23138000
 C                 -2.41312700    4.78503400    0.72181100
 H                 -3.26235800    5.44349800    0.50074900
 H                 -2.24553100    4.80358300    1.80672700
 H                 -1.52426900    5.20583400    0.23315700
 C                 -2.93812700    3.43051500   -1.28025200
 H                 -2.05686300    3.82447700   -1.80199300
 H                 -3.17448400    2.45608300   -1.72052300
 H                 -3.78274600    4.09998700   -1.49145700
 C                 -3.94085200    2.85000100    0.95935800
 H                 -4.23133600    1.83948600    0.65462300
 H                 -3.77335200    2.81874500    2.04257500
 H                 -4.78641400    3.52243600    0.76043700
 C                  0.39210000   -1.22543100    2.39003600
 H                 -0.61216400   -1.28041000    2.84404600
 H                  0.80973600   -2.23841900    2.39083000
 H                  1.00702700   -0.58324800    3.01437900
64
Me-product4tBu
 C                 -1.00594800   -0.33142900   -0.50043200
 C                 -0.60966700    1.00038600    0.10275400
 C                  0.84336300    1.28133500    0.20332300
 C                 -0.21997000   -1.43254900    0.24727500
 H                 -0.58890900   -1.45298200    1.28041700
 H                 -0.42248100   -2.41961400   -0.18354900
 C                  1.29984200   -1.22164500    0.29580900
 C                  1.64682800    0.17803200    0.84415700
 H                  1.41366300    0.16384100    1.92122300
 H                  2.72405100    0.33415500    0.73903900
 C                 -2.99805600    1.74739000    0.49595700
 C                 -3.53812000    2.75617400   -0.53179600
 H                 -3.21812800    3.77482300   -0.27506900
 H                 -3.16204200    2.52276400   -1.53505800
 H                 -4.63480200    2.74273000   -0.56452000
 C                 -1.50726500    1.88604300    0.54188000
 H                 -1.14233700    2.81815800    0.98145400
 C                 -3.54138900    2.10728300    1.88666500
 H                 -3.19112600    3.10584300    2.17891700
 H                 -4.63689000    2.12359000    1.91126200
 H                 -3.19183100    1.39027400    2.63845000
 C                  1.98622200   -2.22707300    1.21670000
 C                  1.96513900   -1.44114000   -1.06130100
 O                  1.26762900   -2.49038200    2.31497800
 C                  1.89267700   -3.37347300    3.24443200
 H                  1.18465200   -3.49742800    4.06431000
 H                  2.10644900   -4.33729200    2.77321100
 H                  2.83267900   -2.94844500    3.60884600
 O                  3.08410200   -2.68657900    1.00997000
 O                  2.77747700   -0.71363600   -1.57618700
 O                  1.53521600   -2.58166000   -1.62107700
 C                  2.11127100   -2.87423900   -2.89026200
 H                  1.86055500   -2.08880400   -3.61183100
 H                  3.19987100   -2.94390100   -2.81156700
 H                  1.68747300   -3.82880900   -3.20436300
 C                 -3.41511900    0.34337400    0.09549400
 C                 -2.49676700   -0.61356300   -0.35657800
 C                 -4.77259800    0.00404300    0.14829800
 C                 -2.97618200   -1.87102800   -0.74826400
 C                 -5.23132100   -1.24705200   -0.23063700
 H                 -5.49119100    0.74609800    0.49335600
 C                 -4.32150200   -2.19568700   -0.68593700
 H                 -2.27568800   -2.61608100   -1.12270000
 H                 -6.29256300   -1.47903500   -0.17673800
 H                 -4.65892800   -3.18199300   -0.99632500
 C                  1.32309800    2.47004700   -0.19720900
 H                  0.58352200    3.13013600   -0.65933000
 C                  2.71363600    3.06977600   -0.08482400
 C                  2.62300800    4.53216200   -0.53162600
 H                  3.60419400    5.01914100   -0.46525200
 H                  2.27943300    4.60514300   -1.57171400
 H                  1.92170200    5.09739700    0.09665700
 C                  3.21568800    3.05553900    1.36351600
 H                  2.50506400    3.56354500    2.02791400
 H                  3.36666000    2.04122500    1.74785800
 H                  4.17839000    3.57980800    1.43370600
 C                  3.71247600    2.35392400   -0.99932800
 H                  3.85216700    1.30239600   -0.73342700
 H                  3.36687200    2.37145700   -2.04053200
 H                  4.68784200    2.85792800   -0.95394200
 C                 -0.68492400   -0.28182400   -2.00742300
 H                  0.35513700    0.00607800   -2.20097200
 H                 -0.88185100   -1.24575800   -2.49227700
 H                 -1.32352500    0.47283700   -2.48279000
61
Me-C2Me
 C                  1.43747800    1.74424700    1.18328200
 C                  0.45394400    1.29092300    0.36315300
 C                  0.81518200    0.70491600   -0.94323100
 C                  2.90518900    1.61508700    0.86789400
 H                  3.31847800    2.60796700    0.62177900
 H                  3.42959700    1.27290500    1.77099200
 C                  3.19955200    0.65472500   -0.27962000
 C                  2.21750200    0.95369400   -1.40761700
 H                  2.32713400    2.01557900   -1.67333800
 H                  2.46703900    0.37853100   -2.30088500
 C                 -2.05120700    2.17094600    0.25562100
 C                 -1.39079100    3.26483600   -0.59365100
 H                 -2.12929600    4.00800800   -0.91653700
 H                 -0.62418300    3.79219700   -0.01196400
 H                 -0.91470500    2.85016200   -1.48945200
 Rh                -1.43774200   -0.81703900    0.48910400
 C                 -0.96967900    1.21731000    0.85306100
 H                 -0.96366900    1.33868800    1.93899400
 C                 -2.78452300    2.84433300    1.42425800
 H                 -2.09414700    3.45749900    2.01942300
 H                 -3.58492500    3.49891100    1.05907800
 H                 -3.24355700    2.10103400    2.08847600
 C                  4.62585000    0.85750300   -0.75940900
 C                  3.00637600   -0.78361700    0.19146200
 O                  5.49445900    0.28941200    0.08749500
 C                  6.87051000    0.44721900   -0.25655200
 H                  7.43584200   -0.07047800    0.51850100
 H                  7.07164300    0.00714400   -1.23768500
 H                  7.14038100    1.50695700   -0.28624900
 O                  4.94403200    1.48136800   -1.74102000
 O                  2.82338600   -1.11823200    1.33642300
 O                  3.02601100   -1.61942200   -0.85247600
 C                  2.63749800   -2.97301500   -0.59273400
 H                  3.04734900   -3.57069300   -1.40759800
 H                  3.02702400   -3.30915400    0.37125700
 H                  1.54092400   -3.04459500   -0.59718100
 C                 -3.07167300    1.38930700   -0.54870300
 C                 -3.04209900   -0.00623000   -0.50889900
 C                 -4.07255700    2.00358500   -1.30746100
 C                 -3.99085300   -0.78165500   -1.16617900
 C                 -5.01984800    1.24122600   -1.98108600
 H                 -4.12041100    3.09083400   -1.36582100
 C                 -4.98358200   -0.14854000   -1.91006000
 H                 -3.93146100   -1.86697100   -1.11476300
 H                 -5.79586800    1.73643300   -2.56067600
 H                 -5.72730500   -0.74344600   -2.43567500
 C                 -0.03680000   -0.05496400   -1.67000300
 H                 -1.10893900    0.00338400   -1.44008900
 C                  0.04978100   -1.81024300    1.60881800
 O                  0.54602800   -2.55586200    2.31047100
 C                 -2.67528600   -0.82333800    1.83594000
 O                 -3.46875800   -0.83229900    2.66644000
 Cl                -1.56875500   -3.08307000   -0.53875900
 C                  0.24977200   -0.89625500   -2.86571600
 H                 -0.31802600   -1.83169600   -2.77074900
 H                 -0.07568800   -0.41034700   -3.79483300
 H                  1.30910900   -1.15303200   -2.96078500
 C                  1.20079100    2.35003900    2.53356300
 H                  0.24433500    2.87319200    2.62366100
 H                  1.24171300    1.57777200    3.31694100
 H                  1.99443700    3.07022400    2.76894300
61
Me-TSC2-C3Me
 C                  1.39381300    1.57516700    1.31668000
 C                  0.42720900    1.24934200    0.41336000
 C                  0.82655800    0.81449600   -0.94827900
 C                  2.86664900    1.45243400    1.02985400
 H                  3.31061200    2.45938100    0.95058600
 H                  3.35061500    0.96468400    1.88784500
 C                  3.18122800    0.66662200   -0.23952600
 C                  2.23440300    1.15295300   -1.33509200
 H                  2.35295900    2.24331200   -1.41830400
 H                  2.50949700    0.72969200   -2.30302800
 C                 -2.07917100    2.12770300    0.20020700
 C                 -1.40374700    3.24235400   -0.61052000
 H                 -2.13977900    3.98514700   -0.93976400
 H                 -0.66421600    3.76401700    0.01095700
 H                 -0.89280800    2.85061300   -1.49629000
 Rh                -1.47377800   -0.83644000    0.60791600
 C                 -0.99941100    1.22644600    0.86422600
 H                 -1.02049100    1.40950300    1.93944300
 C                 -2.89064500    2.78965800    1.32427400
 H                 -2.24507600    3.42735900    1.94421800
 H                 -3.68812100    3.41710000    0.90883500
 H                 -3.36468000    2.04424900    1.97468700
 C                  4.62509600    0.91268000   -0.63465300
 C                  2.94420500   -0.81888900    0.01246200
 O                  5.45364500    0.16751900    0.10964400
 C                  6.84274700    0.35760300   -0.15546600
 H                  7.37313800   -0.32971700    0.50376400
 H                  7.06622300    0.13578100   -1.20301800
 H                  7.13476700    1.39126800    0.05267000
 O                  4.98850900    1.70606000   -1.46701200
 O                  2.68208000   -1.30425000    1.08679700
 O                  3.01623300   -1.51024100   -1.12711100
 C                  2.58603000   -2.87477400   -1.04180700
 H                  2.77645600   -3.30907100   -2.02394800
 H                  3.14393300   -3.40836300   -0.26800900
 H                  1.51120800   -2.91478900   -0.81542200
 C                 -3.03399000    1.30534800   -0.64257800
 C                 -3.01394600   -0.08754800   -0.52657800
 C                 -3.96791000    1.88259900   -1.50621100
 C                 -3.92043900   -0.89127300   -1.20967200
 C                 -4.86929100    1.08914400   -2.20714000
 H                 -3.99942000    2.96525500   -1.62615400
 C                 -4.85069100   -0.29470300   -2.05745200
 H                 -3.87414500   -1.97305500   -1.10273000
 H                 -5.59448200    1.55496000   -2.87077200
 H                 -5.55750900   -0.91411700   -2.60522300
 C                  0.02605000    0.08862200   -1.75306500
 H                 -1.02205400   -0.02635500   -1.47014900
 C                 -0.02078300   -1.75241100    1.82906800
 O                  0.49386000   -2.42527600    2.58777100
 C                 -2.74616600   -0.66211900    1.89741600
 O                 -3.56707300   -0.59785300    2.70114000
 Cl                -1.34672000   -2.99055500   -0.59383000
 C                  0.35648800   -0.61468500   -3.02210900
 H                 -0.05221400   -1.63308400   -2.95911700
 H                 -0.11811100   -0.13570200   -3.88828600
 H                  1.43133900   -0.69260800   -3.20968700
 C                  1.11593600    2.02517100    2.72199900
 H                  0.29185100    2.74319300    2.79469200
 H                  0.87216400    1.16966900    3.37097300
 H                  2.00326600    2.50162400    3.15391000
61
Me-C3Me
 C                  1.24814900   -0.94990200    1.63219100
 C                  0.33348400   -0.00963000    1.20830200
 C                  0.83645800    1.24853400    0.59213700
 C                  2.73386300   -0.76932800    1.48683200
 H                  3.15987300   -0.58225200    2.48787500
 H                  3.17239400   -1.71465400    1.13925000
 C                  3.13809100    0.36074000    0.55309900
 C                  2.27245200    1.57109800    0.88956100
 H                  2.41688000    1.79615700    1.95719700
 H                  2.62221800    2.44566000    0.33798500
 C                 -2.17002400    0.69363600    1.87810900
 C                 -1.52486800    1.83441900    2.68099000
 H                 -2.29764600    2.39187400    3.22336900
 H                 -0.83402700    1.42628300    3.43024200
 H                 -0.97160400    2.53449300    2.05119700
 Rh                -1.68065800   -1.14446500   -0.55084400
 C                 -1.09418100   -0.31910800    1.40390200
 H                 -1.17852400   -1.20297400    2.03144900
 C                 -3.10679300   -0.04145700    2.85263600
 H                 -2.55372900   -0.38675600    3.73708200
 H                 -3.89802700    0.63680800    3.19213300
 H                 -3.59863300   -0.90433200    2.39226600
 C                  4.60833500    0.68370200    0.75063100
 C                  2.89341800   -0.07422200   -0.89023600
 O                  5.37847400   -0.30175900    0.26477700
 C                  6.78241300   -0.10053800    0.41522000
 H                  7.26333000   -0.96146600   -0.04981000
 H                  7.09142200    0.82522600   -0.07888500
 H                  7.05107000   -0.03646600    1.47401900
 O                  5.03904800    1.66497700    1.30343100
 O                  2.46952200   -1.15308600   -1.22574000
 O                  3.20341900    0.91455800   -1.73168300
 C                  2.90987000    0.64668000   -3.10677600
 H                  3.19223100    1.54683900   -3.65394300
 H                  3.48700500   -0.21373900   -3.45805100
 H                  1.84122600    0.43526900   -3.21927700
 C                 -3.00103200    1.17565700    0.71026300
 C                 -3.00230600    0.40657400   -0.45891800
 C                 -3.79212800    2.32431700    0.77030600
 C                 -3.79852600    0.77192900   -1.54086400
 C                 -4.58878100    2.68871900   -0.30947000
 H                 -3.78792100    2.94057400    1.66949500
 C                 -4.59782800    1.91010100   -1.46294800
 H                 -3.77505600    0.18395000   -2.45639400
 H                 -5.20352400    3.58430600   -0.25092600
 H                 -5.21697400    2.19551900   -2.31091800
 C                  0.09305400    2.00623300   -0.23171400
 H                 -0.93438100    1.70772000   -0.41919800
 C                 -0.22375100   -2.60789900   -0.83855300
 O                  0.55939800   -3.40113200   -1.06989700
 C                 -2.94688700   -2.17782000    0.33392100
 O                 -3.76793900   -2.85835300    0.76827000
 Cl                -0.69200300   -0.12273900   -2.48164100
 C                  0.49452200    3.22053500   -0.99153900
 H                  0.31007000    3.04196000   -2.05947700
 H                 -0.13094000    4.07856500   -0.71118800
 H                  1.54209300    3.50803600   -0.86984600
 C                  0.96474800   -2.27309300    2.27207400
 H                 -0.06842000   -2.46741800    2.56271500
 H                  1.27849400   -3.07656800    1.59006700
 H                  1.58885700   -2.38605800    3.16924800
61
Me-TSC3-C4Me
 C                 -1.27034700   -1.29984400    1.33026700
 C                 -0.47212900   -1.08854400    0.23170800
 C                 -1.11844400   -0.82996500   -1.08050900
 C                 -2.77051700   -1.23725100    1.27528700
 H                 -3.17154900   -2.25222500    1.43971900
 H                 -3.12309100   -0.62607900    2.11810500
 C                 -3.32892000   -0.67877100   -0.03006800
 C                 -2.54105300   -1.29890400   -1.18325800
 H                 -2.61257700   -2.39231300   -1.08939300
 H                 -2.99615600   -1.03207300   -2.13929400
 C                  1.99323500   -1.98305400   -0.37636500
 C                  1.57775000   -2.37659200   -1.79813500
 H                  2.29595300   -3.11466800   -2.17483300
 H                  0.58090400   -2.83204000   -1.82177300
 H                  1.59421200   -1.53082700   -2.49034400
 Rh                 1.69502200    0.98958500    0.58987300
 C                  0.98300400   -1.12775800    0.44386000
 H                  1.15364000   -1.41260300    1.47702100
 C                  2.10948400   -3.28620600    0.43956000
 H                  1.12202400   -3.75525200    0.55496500
 H                  2.76187400   -4.00962800   -0.06262300
 H                  2.52694700   -3.09568600    1.43726600
 C                 -4.80346900   -1.02253200   -0.13124000
 C                 -3.12879300    0.83252900   -0.03980600
 O                 -5.53227900   -0.22464700    0.66268900
 C                 -6.93307100   -0.49566700    0.67369000
 H                 -7.37434700    0.22488000    1.36255600
 H                 -7.35466600   -0.37642100   -0.32865100
 H                 -7.12390400   -1.51812100    1.01310700
 O                 -5.26160600   -1.92095300   -0.79210700
 O                 -2.69808100    1.47674900    0.88581800
 O                 -3.44868800    1.35149600   -1.22838900
 C                 -3.07405000    2.71950100   -1.40226900
 H                 -3.42236800    3.00437800   -2.39555200
 H                 -3.53087800    3.34976700   -0.63456800
 H                 -1.98254900    2.81230800   -1.34162300
 C                  3.32365300   -1.26220200   -0.43956200
 C                  3.37998200    0.09006200   -0.09937700
 C                  4.48705800   -1.88784600   -0.89765100
 C                  4.57061500    0.80390600   -0.20895800
 C                  5.67889800   -1.18155000   -1.00289700
 H                  4.46540400   -2.94143900   -1.17754500
 C                  5.72209100    0.16766500   -0.66221600
 H                  4.59479600    1.86332000    0.04263800
 H                  6.57665000   -1.68475200   -1.35513900
 H                  6.65124700    0.72632200   -0.75301000
 C                 -0.50531800   -0.14993100   -2.06057800
 H                  0.51071500    0.18842400   -1.87941700
 C                  0.12580000    2.25156000    1.20987000
 O                 -0.47125100    3.16956600    1.51918900
 C                  2.26924600    0.43122100    2.26628600
 O                  2.68410400    0.09345800    3.28505000
 Cl                 1.63502700    2.34117000   -1.38834700
 C                 -1.02396300    0.22907100   -3.40216100
 H                 -0.81793000    1.29188700   -3.58488900
 H                 -0.49075800   -0.32241700   -4.18964000
 H                 -2.09608100    0.05840300   -3.53700700
 C                 -0.76319500   -1.58192200    2.71467000
 H                 -0.00618500   -2.37331800    2.75284600
 H                 -0.32025400   -0.68056300    3.16579600
 H                 -1.58536800   -1.88766100    3.37002800
61
Me-C4Me
 C                  1.15560900   -1.55488000   -0.91165500
 C                  0.44250200   -0.92943400    0.07868500
 C                  1.19040400   -0.28186900    1.18987200
 C                  2.65812100   -1.58370000   -0.94275800
 H                  2.97988100   -2.62923700   -0.79718900
 H                  2.99458100   -1.30188100   -1.95079300
 C                  3.34425500   -0.70508900    0.09589000
 C                  2.57100500   -0.82803300    1.40954400
 H                  2.54243400   -1.89323100    1.68251300
 H                  3.10456200   -0.30949000    2.20866900
 C                 -1.95399700   -1.48987000    1.13752800
 C                 -1.82844100   -0.91101500    2.54859900
 H                 -2.56671200   -1.41167900    3.18749300
 H                 -0.83514700   -1.08977700    2.97532500
 H                 -2.04724500    0.16129000    2.57413900
 Rh                -1.87108100    0.94424500   -0.68792100
 C                 -1.02949100   -0.97658100    0.01535500
 H                 -1.32657000   -1.57499000   -0.84235100
 C                 -1.62766500   -2.99500600    1.22122800
 H                 -0.57467800   -3.14195000    1.49413500
 H                 -2.23721400   -3.47718600    1.99429700
 H                 -1.81856100   -3.50942700    0.27071600
 C                  4.78165300   -1.16403900    0.26990500
 C                  3.32791800    0.74665600   -0.36577900
 O                  5.50606000   -0.84868800   -0.81481300
 C                  6.87428400   -1.25042500   -0.77006200
 H                  7.31926400   -0.91050300   -1.70556200
 H                  7.37997000   -0.79164400    0.08466500
 H                  6.95396400   -2.33779200   -0.68027300
 O                  5.21392300   -1.76500300    1.22097800
 O                  2.81980900    1.15442500   -1.38135900
 O                  3.94528100    1.52324900    0.53285200
 C                  3.96294600    2.91578600    0.22031400
 H                  4.45831400    3.40756800    1.05801300
 H                  4.51425100    3.09241800   -0.70822000
 H                  2.94380500    3.29270200    0.09817200
 C                 -3.35752200   -1.23668400    0.61845000
 C                 -3.53229100   -0.16346100   -0.26028400
 C                 -4.47280400   -1.97644100    1.01132200
 C                 -4.79335300    0.15992100   -0.74554200
 C                 -5.73779300   -1.65647300    0.52839600
 H                 -4.35871900   -2.81033800    1.70409300
 C                 -5.89986800   -0.59021500   -0.34993600
 H                 -4.92368000    1.00632100   -1.41961200
 H                 -6.59957300   -2.24355400    0.83815200
 H                 -6.88915400   -0.33608200   -0.72498700
 C                  0.71231400    0.77066100    1.87246100
 H                 -0.28323800    1.13253500    1.62368800
 C                 -0.23227800    2.22941500   -0.85733300
 O                  0.58139400    3.02423100   -0.80537900
 C                 -1.83968100    0.16127700   -2.38831300
 O                 -1.89290200   -0.29620500   -3.44197000
 Cl                -2.45972100    2.31603900    1.17061900
 C                  1.35234900    1.52604100    2.98398600
 H                  1.32914900    2.60210900    2.76796900
 H                  0.77542200    1.39298900    3.90987500
 H                  2.38936700    1.24287000    3.18425800
 C                  0.59523900   -2.27605900   -2.09941800
 H                 -0.40531600   -2.69405000   -1.96823100
 H                  0.56847000   -1.60513300   -2.97076600
 H                  1.25726900   -3.10549600   -2.37748400
61
Me-TSC4-C5Me
 C                  1.05973000   -1.55037300   -1.30617900
 C                  0.36882700   -1.39076900   -0.12415100
 C                  1.16226800   -1.25975700    1.12850000
 C                  2.53853200   -1.30340900   -1.42964200
 H                  3.05639200   -2.24241000   -1.68832900
 H                  2.69542800   -0.62287800   -2.28021100
 C                  3.16818400   -0.73045800   -0.16852000
 C                  2.62673700   -1.56718500    0.98945300
 H                  2.80204000   -2.62565200    0.74892300
 H                  3.17874000   -1.35702700    1.90680000
 C                 -2.25319400   -1.90484600    0.55631400
 C                 -2.22812400   -1.97644600    2.08489900
 H                 -3.13421500   -2.50069400    2.41474800
 H                 -1.36407300   -2.54200700    2.45184100
 H                 -2.24583000   -0.98245700    2.54298600
 Rh                -1.28489100    0.93408300   -0.38565700
 C                 -1.10191600   -1.24194700   -0.23354500
 H                 -1.37304800   -1.48856100   -1.25846000
 C                 -2.32405000   -3.34722200    0.02651500
 H                 -1.37391200   -3.86506200    0.21437100
 H                 -3.11453800   -3.91535500    0.53181000
 H                 -2.52762900   -3.37536400   -1.05160000
 C                  4.67827500   -0.82482300   -0.26268000
 C                  2.73584700    0.72015200    0.03548100
 O                  5.16144800    0.12755300   -1.07512000
 C                  6.57732700    0.11131400   -1.25032000
 H                  6.80969300    0.94243600   -1.91640600
 H                  7.08243100    0.23738900   -0.28810600
 H                  6.90011100   -0.83642200   -1.69154000
 O                  5.35705000   -1.66348300    0.27509300
 O                  2.05756700    1.36577000   -0.73127100
 O                  3.16801100    1.17140300    1.21550500
 C                  2.60372600    2.41424900    1.64158200
 H                  3.10446500    2.66592100    2.57695100
 H                  2.76868400    3.19427000    0.89237300
 H                  1.52466800    2.29129600    1.81173900
 C                 -3.44955800   -1.07734800    0.14912000
 C                 -3.20488200    0.22984600   -0.27391700
 C                 -4.77237500   -1.51245900    0.23180800
 C                 -4.24039100    1.09072500   -0.60932700
 C                 -5.82052800   -0.66144000   -0.10155200
 H                 -4.98373900   -2.53010100    0.56177400
 C                 -5.55694600    0.63962900   -0.51745300
 H                 -4.03117600    2.11084400   -0.92857300
 H                 -6.84706700   -1.01486500   -0.03708900
 H                 -6.37440400    1.31067500   -0.77234600
 C                  0.66080200   -0.81347200    2.29102100
 H                 -0.38502000   -0.54982100    2.31528900
 C                 -0.30889300    2.90991700   -0.44200300
 O                  0.15988100    3.93493200   -0.29873900
 C                 -1.42329900    0.71616800   -2.23254900
 O                 -1.59044900    0.61736500   -3.36741100
 Cl                -1.45393700    1.61898500    1.92502900
 C                  1.38524800   -0.55901200    3.56977400
 H                  0.92914900    0.30162100    4.07395400
 H                  1.30158900   -1.40759900    4.26268800
 H                  2.45007700   -0.34133000    3.43273200
 C                  0.47539000   -1.91232500   -2.63701600
 H                 -0.47013400   -2.45889900   -2.58498200
 H                  0.32298100   -1.02644700   -3.27095600
 H                  1.18687200   -2.54855100   -3.17943400
61
Me-C5Me
 C                  1.11402000   -1.66304500   -1.37498400
 C                  0.42331900   -1.58431100   -0.18808500
 C                  1.21634000   -1.51086200    1.06745000
 C                  2.55027400   -1.23794700   -1.50648500
 H                  3.19180100   -2.08009400   -1.81717100
 H                  2.60130400   -0.49971500   -2.32303400
 C                  3.11193000   -0.64616600   -0.22263300
 C                  2.70647500   -1.61409100    0.88953800
 H                  3.01966900   -2.62191400    0.58122700
 H                  3.24612200   -1.37854700    1.80839400
 C                 -2.29779000   -1.94316400    0.34065200
 C                 -2.35255300   -2.21050500    1.84708200
 H                 -3.32148500   -2.67011300    2.08075800
 H                 -1.57083700   -2.91443000    2.15730900
 H                 -2.28216600   -1.29023400    2.43479500
 Rh                -1.06551600    0.84193000   -0.28397400
 C                 -1.04013500   -1.31652800   -0.31682200
 H                 -1.27336500   -1.47384800   -1.37036200
 C                 -2.50486600   -3.29389300   -0.36529100
 H                 -1.61239000   -3.92089100   -0.23439800
 H                 -3.35704500   -3.84339300    0.05336900
 H                 -2.68311300   -3.16622300   -1.44079900
 C                  4.61861300   -0.52499700   -0.33197100
 C                  2.49259400    0.71278300    0.10128600
 O                  4.95037700    0.51266500   -1.11720800
 C                  6.35107400    0.70191600   -1.30924900
 H                  6.45283400    1.57488100   -1.95434400
 H                  6.84902000    0.87290700   -0.35022200
 H                  6.79753100   -0.17820800   -1.78165100
 O                  5.41739400   -1.27607800    0.16848600
 O                  1.60986200    1.26934300   -0.52362500
 O                  3.01488600    1.19377000    1.22462900
 C                  2.38986600    2.37287800    1.74561600
 H                  2.94987100    2.63351000    2.64382100
 H                  2.43942300    3.18526500    1.01431000
 H                  1.34254800    2.15664700    1.99137500
 C                 -3.39430500   -0.95150600   -0.00070000
 C                 -3.04292700    0.37107200   -0.28622800
 C                 -4.75259000   -1.27565200    0.00297400
 C                 -3.99572200    1.34063400   -0.56365100
 C                 -5.72139000   -0.31589100   -0.26953000
 H                 -5.05559200   -2.29966700    0.22260500
 C                 -5.34576900    0.99278100   -0.55039900
 H                 -3.70065400    2.36521900   -0.78425500
 H                 -6.77332500   -0.59177200   -0.26441200
 H                 -6.09848400    1.74966500   -0.75994500
 C                  0.68411100   -1.30417900    2.28261100
 H                 -0.38550000   -1.18277200    2.34172600
 C                 -0.91481700    2.97007100   -0.13249800
 O                 -0.81855600    4.07880900    0.10880600
 C                 -1.12900500    0.79271100   -2.15505000
 O                 -1.22153100    0.81452700   -3.30006100
 Cl                -1.21785300    1.20582300    2.11079200
 C                  1.36944900   -1.15105500    3.59507700
 H                  1.00653000   -0.23310400    4.07652000
 H                  1.10988100   -1.97572100    4.27259300
 H                  2.46017400   -1.09711800    3.53881400
 C                  0.53765500   -2.02303200   -2.71074500
 H                 -0.37710800   -2.61965100   -2.65460200
 H                  0.33672700   -1.14126000   -3.33802100
 H                  1.27681300   -2.61767200   -3.26504100
61
Me-TSC5-C6Me
 C                 -1.39566000   -1.29890900    1.15579700
 C                 -0.64935500   -0.76421100    0.14561800
 C                 -1.36683900   -0.12549900   -0.98798900
 C                 -2.89896000   -1.24275900    1.17980700
 H                 -3.26885100   -2.28268900    1.17155300
 H                 -3.23039000   -0.81333700    2.13599100
 C                 -3.54605600   -0.47628500    0.02698900
 C                 -2.72363400   -0.71037500   -1.24573200
 H                 -2.67248100   -1.79516100   -1.42212300
 H                 -3.23012500   -0.26199500   -2.10316300
 C                  1.54154700   -1.78789100   -0.93781300
 C                  1.24592800   -1.43960800   -2.39842100
 H                  1.87101700   -2.06791300   -3.04657700
 H                  0.19661500   -1.65099000   -2.63900500
 H                  1.45772000   -0.39353400   -2.63286200
 Rh                 1.91997200    0.89165500    0.52290100
 C                  0.82894400   -0.95385800    0.15178700
 H                  1.06952500   -1.50944400    1.06242000
 C                  1.12302800   -3.25175100   -0.72081800
 H                  0.03075500   -3.34307200   -0.78892900
 H                  1.55493100   -3.90697700   -1.48735200
 H                  1.44424200   -3.62419500    0.26073600
 C                 -4.97275800   -0.96116500   -0.15967200
 C                 -3.55810800    1.01562800    0.34322700
 O                 -5.74627800   -0.54428100    0.85571000
 C                 -7.10811600   -0.96208400    0.79060100
 H                 -7.59757000   -0.53574000    1.66670000
 H                 -7.57771100   -0.59592300   -0.12727500
 H                 -7.17810300   -2.05382300    0.80586900
 O                 -5.36390100   -1.65634100   -1.06339200
 O                 -3.12257000    1.53127900    1.34194300
 O                 -4.11102300    1.69658900   -0.67143600
 C                 -4.09716400    3.11292100   -0.51879400
 H                 -4.54978400    3.52046900   -1.42372900
 H                 -4.66673400    3.41251300    0.36605800
 H                 -3.06778900    3.47209500   -0.41064300
 C                  3.00718600   -1.59638800   -0.61243500
 C                  3.38172700   -0.48781900    0.14674600
 C                  4.02310900   -2.46775000   -1.00963100
 C                  4.68831100   -0.23919200    0.52784800
 C                  5.34706700   -2.23826000   -0.65015400
 H                  3.76983200   -3.34156300   -1.61005300
 C                  5.68130700   -1.13235500    0.12264700
 H                  4.95030100    0.63912300    1.11513400
 H                  6.12163100   -2.93064900   -0.97138400
 H                  6.71493400   -0.94928600    0.40740100
 C                 -0.90056200    0.95917000   -1.62080900
 H                  0.05308800    1.36159700   -1.28593900
 C                  2.95624700    2.71169200    0.89374200
 O                  3.63342900    3.62215000    0.98578300
 C                  1.79024100    0.35250800    2.31101300
 O                  1.77384000    0.02264400    3.41127400
 Cl                 2.42657800    1.72999700   -1.70171800
 C                 -1.46793200    1.67167000   -2.79828700
 H                 -2.34316000    1.18236200   -3.23635500
 H                 -1.75005100    2.70297700   -2.54438800
 H                 -0.69510700    1.75309300   -3.57532200
 C                 -0.84021200   -2.04586300    2.33788600
 H                 -1.65283300   -2.45355100    2.94881900
 H                 -0.20354400   -2.88929800    2.04480700
 H                 -0.24461000   -1.40523700    3.00028100
61
Me-C6Me
 C                 -1.50371800   -1.60300100    1.08946100
 C                 -0.60547300   -0.80293000    0.46349900
 C                 -1.14286400    0.28379200   -0.38743800
 C                 -2.97529100   -1.57314200    0.75970600
 H                 -3.20824400   -2.53419100    0.26875900
 H                 -3.56763900   -1.55883400    1.68405400
 C                 -3.44189000   -0.42934400   -0.14779000
 C                 -2.35506600   -0.09200100   -1.18229800
 H                 -2.17603200   -0.98249200   -1.79861000
 H                 -2.70375900    0.69917600   -1.84979800
 C                  1.58040700   -2.02133900   -0.35414600
 C                  1.02107200   -2.05786300   -1.77941500
 H                  1.58815800   -2.78202900   -2.37811900
 H                 -0.02506700   -2.39264800   -1.75925600
 H                  1.07734400   -1.08804400   -2.27758200
 Rh                 1.86096000    0.91201000    0.29421300
 C                  0.88527000   -0.97572300    0.56783200
 H                  1.13744600   -1.29687500    1.58771900
 C                  1.38700700   -3.42441700    0.23708700
 H                  0.32317800   -3.68208800    0.27652600
 H                  1.87207400   -4.17913100   -0.39369500
 H                  1.81079300   -3.50848900    1.24643200
 C                 -4.72329200   -0.84560200   -0.85303000
 C                 -3.72353400    0.80749500    0.70217100
 O                 -5.72845000   -0.94728900    0.03090100
 C                 -6.97750400   -1.36281900   -0.51835400
 H                 -7.67825000   -1.39720200    0.31619700
 H                 -7.31894100   -0.65198600   -1.27665500
 H                 -6.88452300   -2.34952100   -0.98181300
 O                 -4.82970200   -1.09222100   -2.02763200
 O                 -3.55323600    0.90169500    1.89125500
 O                 -4.17715900    1.80723800   -0.07090600
 C                 -4.40920100    3.03674500    0.61142100
 H                 -4.74045400    3.74698100   -0.14710900
 H                 -5.17565200    2.91241700    1.38218700
 H                 -3.48778900    3.38705400    1.08837100
 C                  3.05298400   -1.65352700   -0.32862700
 C                  3.42536600   -0.36721600    0.06712500
 C                  4.07945600   -2.53542600   -0.67475900
 C                  4.74830300    0.03381000    0.15910400
 C                  5.41423800   -2.14941800   -0.60821400
 H                  3.83076400   -3.54464100   -1.00180400
 C                  5.75297500   -0.87103200   -0.18190800
 H                  5.00949000    1.04254500    0.47426800
 H                  6.19388100   -2.85571100   -0.88402500
 H                  6.79561500   -0.56701200   -0.12260300
 C                 -0.70258200    1.55158400   -0.26876300
 H                 -0.02787000    1.77630900    0.58335500
 C                  2.83073200    2.75842000   -0.02431000
 O                  3.40970800    3.70414600   -0.28515500
 C                  2.07126500    0.80155200    2.15033900
 O                  2.24954200    0.70741100    3.28008000
 Cl                 1.93478900    1.16491400   -2.14813600
 C                 -1.06399400    2.74350700   -1.08895000
 H                 -2.02026300    2.62016000   -1.60651700
 H                 -1.12770500    3.64778000   -0.47224600
 H                 -0.28655700    2.91232200   -1.84761800
 C                 -1.19169300   -2.61758200    2.14353000
 H                 -1.47680600   -3.63092600    1.82508200
 H                 -0.14081200   -2.64420100    2.43732900
 H                 -1.79048500   -2.39767600    3.03791000
61
Me-TSC6-C7Me
 C                 -1.50147700   -1.64579300    1.10911700
 C                 -0.58073500   -0.80670200    0.57703200
 C                 -1.09070400    0.33447000   -0.21461600
 C                 -2.94658100   -1.62563300    0.67725400
 H                 -3.11166100   -2.55082700    0.09713100
 H                 -3.60454700   -1.69742700    1.55271200
 C                 -3.38074400   -0.42646800   -0.17370200
 C                 -2.24071400    0.00777700   -1.11298600
 H                 -2.00013400   -0.82833800   -1.78270200
 H                 -2.56098400    0.84495900   -1.73812300
 C                  1.62106200   -2.05869100   -0.15991400
 C                  0.97245300   -2.25696200   -1.53336600
 H                  1.52579800   -3.01980300   -2.09555400
 H                 -0.05844300   -2.61669400   -1.40958000
 H                  0.96114100   -1.33911300   -2.12529800
 Rh                 1.82060000    0.92300900    0.27683200
 C                  0.91300500   -0.96716400    0.70834200
 H                  1.16581200   -1.21462200    1.74983100
 C                  1.56451800   -3.41201700    0.56401500
 H                  0.53325600   -3.76629400    0.65451300
 H                  2.10830100   -4.17613700   -0.00404900
 H                  2.01151000   -3.35980100    1.56558900
 C                 -4.60972800   -0.80499000   -0.98594900
 C                 -3.73675100    0.73452800    0.75319200
 O                 -5.65915900   -1.00994800   -0.17410000
 C                 -6.86498000   -1.39438200   -0.83221700
 H                 -7.61001500   -1.52566500   -0.04705800
 H                 -7.18203800   -0.61876700   -1.53559200
 H                 -6.72078200   -2.32791200   -1.38414500
 O                 -4.64494700   -0.94202800   -2.18231500
 O                 -3.61437800    0.74080300    1.95177000
 O                 -4.19537200    1.77701900    0.04280600
 C                 -4.49154000    2.94152700    0.81043800
 H                 -4.85110400    3.68830800    0.10167400
 H                 -5.25536200    2.72434500    1.56274600
 H                 -3.59047500    3.29911800    1.32024400
 C                  3.07203900   -1.62310400   -0.28464200
 C                  3.41715900   -0.29812600   -0.01384600
 C                  4.10476900   -2.48367200   -0.66668300
 C                  4.72489900    0.15915600   -0.06875200
 C                  5.42094300   -2.04214800   -0.74737000
 H                  3.87724200   -3.52114300   -0.90932500
 C                  5.73715500   -0.72478100   -0.43797000
 H                  4.96579900    1.19705800    0.15491100
 H                  6.20393400   -2.73453800   -1.04792000
 H                  6.76607900   -0.37609800   -0.49144300
 C                 -0.66799100    1.59761200    0.01445900
 H                 -0.06254800    1.76691000    0.92446700
 C                  2.67880300    2.76821700   -0.23846600
 O                  3.16922000    3.72622500   -0.61222000
 C                  2.22243200    0.90301700    2.10422300
 O                  2.52448000    0.85448500    3.21061400
 Cl                 1.66172500    0.99485400   -2.18047000
 C                 -1.01430900    2.82194700   -0.77254200
 H                 -2.05622900    2.82373600   -1.11065700
 H                 -0.85322000    3.73012700   -0.18136500
 H                 -0.37456500    2.88093600   -1.66486700
 C                 -1.23450500   -2.69422800    2.14028600
 H                 -1.44279500   -3.70510300    1.76048800
 H                 -0.21213800   -2.67987800    2.52340900
 H                 -1.91777800   -2.53803800    2.98605800
61
Me-C7Me
 C                 -1.28147900    2.00456200   -0.59885700
 C                 -0.40782200    0.97786900   -0.65493400
 C                 -0.93825100   -0.38426900   -0.34121600
 C                 -2.67275100    1.84674000   -0.03382200
 H                 -2.69763600    2.42152300    0.90789800
 H                 -3.39999700    2.32780400   -0.70032200
 C                 -3.13923700    0.41626200    0.25353900
 C                 -1.96020400   -0.43650800    0.74761100
 H                 -1.55942600    0.00041200    1.67072800
 H                 -2.30297400   -1.44939700    0.97620000
 C                  2.13383900    1.98844700   -0.52995500
 C                  1.68730800    2.89525200    0.62574600
 H                  2.54081900    3.49871200    0.95719200
 H                  0.89692900    3.58930600    0.33012800
 H                  1.34139700    2.30105600    1.47645700
 Rh                 1.49430200   -0.93104800   -0.00589100
 C                  1.07628600    0.92302000   -0.96191200
 H                  1.22265900    0.73673700   -2.03759500
 C                  2.50205200    2.83508000   -1.75984800
 H                  1.61940700    3.27432500   -2.23714200
 H                  3.16911900    3.66314300   -1.49157900
 H                  3.01475500    2.22302500   -2.51324800
 C                 -4.22691600    0.44624900    1.31860500
 C                 -3.72513700   -0.19264500   -1.01694000
 O                 -5.31506400    1.07938400    0.84992400
 C                 -6.39096100    1.19392500    1.77900400
 H                 -7.19242300    1.71259800    1.25211600
 H                 -6.72368800    0.20445500    2.10634600
 H                 -6.07996000    1.76474000    2.65919700
 O                 -4.13408600    0.00106200    2.43333400
 O                 -3.71229600    0.30781100   -2.11328800
 O                 -4.25558100   -1.40025900   -0.75562200
 C                 -4.85198400   -2.04859100   -1.87584000
 H                 -5.22228900   -3.00704500   -1.51014200
 H                 -5.67362000   -1.44689300   -2.27572500
 H                 -4.11556300   -2.19959400   -2.67281600
 C                  3.38522900    1.25268900   -0.05988100
 C                  3.33274200   -0.10246500    0.27037200
 C                  4.60770800    1.90977600    0.11421500
 C                  4.44735400   -0.79139400    0.73114600
 C                  5.73009300    1.23769600    0.58351800
 H                  4.68610000    2.97106700   -0.12056200
 C                  5.65417900   -0.11518600    0.89353500
 H                  4.38440000   -1.85077500    0.97504800
 H                  6.66866200    1.77367700    0.70502500
 H                  6.52835900   -0.64758800    1.26208000
 C                 -0.68323100   -1.44323300   -1.17102200
 H                 -0.22488500   -1.22131600   -2.13542000
 C                  1.72811600   -2.66660000    1.12859500
 O                  1.83851400   -3.54630400    1.84474000
 C                  2.22792100   -1.52795800   -1.63161400
 O                  2.70860200   -1.86106900   -2.61899500
 Cl                 0.94284200   -0.10336400    2.22637500
 C                 -1.19993700   -2.83871400   -1.01220300
 H                 -2.12529500   -2.98710000   -1.58548100
 H                 -0.47119200   -3.56562900   -1.39000200
 H                 -1.41438300   -3.08977700    0.03147200
 C                 -1.05348300    3.40032400   -1.08081700
 H                 -1.18810700    4.13598000   -0.27452000
 H                 -0.07300900    3.55817000   -1.52866700
 H                 -1.80938500    3.63576300   -1.84285700
61
Me-TSC7-C8Me
 C                  1.22663900    1.65349000   -0.71012600
 C                  0.44896400    0.92909700    0.13428100
 C                  1.11408700   -0.22770100    0.83134000
 C                  2.64316100    1.27225600   -1.05873100
 H                  2.62782300    1.01013900   -2.13259500
 H                  3.29865600    2.14783800   -0.96902000
 C                  3.25572900    0.11170100   -0.28018100
 C                  2.16394200   -0.91824500    0.01210100
 H                  1.75462100   -1.25193800   -0.95232700
 H                  2.59380400   -1.79227300    0.50736900
 C                 -2.11554300    2.04297500    0.07811000
 C                 -2.28351800    2.59544200   -1.35131500
 H                 -1.59041300    3.40586000   -1.57606500
 H                 -2.17779200    1.81525100   -2.10971600
 H                 -3.29259900    3.01613700   -1.43623900
 Rh                -1.62161800   -0.95341200   -0.27730200
 C                 -1.01715100    0.99618000    0.41719800
 H                 -1.14181900    0.87144600    1.49976200
 C                 -1.94835700    3.22152200    1.04497300
 H                 -0.94786500    3.66061300    0.94171300
 H                 -2.67645700    4.01616000    0.83817800
 H                 -2.07219300    2.90863900    2.08945400
 C                  4.36940000   -0.51861100   -1.09982700
 C                  3.84334000    0.62224700    1.03075500
 O                  5.40528300    0.32925000   -1.20416300
 C                  6.50386600   -0.14869300   -1.97725300
 H                  7.26660700    0.62908600   -1.93134300
 H                  6.88645600   -1.08672200   -1.56378200
 H                  6.19873100   -0.32405800   -3.01335100
 O                  4.33362300   -1.60682700   -1.61609800
 O                  3.80196900    1.75607600    1.43499500
 O                  4.41936300   -0.38961000    1.70200000
 C                  4.98219500   -0.02927700    2.96006700
 H                  5.36206500   -0.95282800    3.39888300
 H                  5.79253800    0.69389600    2.82647500
 H                  4.22118800    0.42006000    3.60607600
 C                 -3.40926600    1.28347400    0.32412400
 C                 -3.43463100   -0.08891000    0.07553600
 C                 -4.61819200    1.90048300    0.65419800
 C                 -4.60082700   -0.83811900    0.15539700
 C                 -5.79957500    1.17152700    0.73062300
 H                 -4.63264100    2.97284400    0.84740900
 C                 -5.79670900   -0.19419100    0.47001800
 H                 -4.59244000   -1.91252500   -0.02070400
 H                 -6.72762300    1.67306300    0.99483300
 H                 -6.71874600   -0.76871500    0.52147700
 C                  0.87740700   -0.54214000    2.12058200
 H                  0.15850700    0.07204400    2.66752600
 C                 -2.19243000   -2.74553100   -1.21840800
 O                 -2.60353200   -3.59863800   -1.85128500
 C                 -1.86196800   -1.51385700    1.49538600
 O                 -2.06073300   -1.87085900    2.56862400
 Cl                -1.05522500   -0.39580100   -2.53682400
 C                  1.48450000   -1.63278000    2.93819000
 H                  1.90948200   -1.22563100    3.86504800
 H                  0.71995400   -2.35690800    3.25381900
 H                  2.27705500   -2.18261800    2.42314400
 C                  0.81403000    2.87047300   -1.47539100
 H                  0.27052800    2.59844800   -2.38953000
 H                  0.18514600    3.53920100   -0.88439600
 H                  1.69672900    3.44362400   -1.77997700
61
Me-C8Me
 C                  1.07060800   -0.26469400   -1.43365900
 C                  0.47345700    0.45230600   -0.42763800
 C                  1.30821700    0.74747900    0.78373200
 C                  2.49454000   -0.75461100   -1.34914000
 H                  2.44875800   -1.85687100   -1.36800100
 H                  3.02759700   -0.46381700   -2.26481900
 C                  3.29782200   -0.31797400   -0.12743500
 C                  2.35982200   -0.27785600    1.07956000
 H                  1.91661700   -1.27828200    1.19704200
 H                  2.92564800   -0.06816700    1.98921400
 C                 -1.92044400    1.65339900   -1.20867900
 C                 -2.02284200    1.34136900   -2.70133300
 H                 -1.07335500    1.54097400   -3.21227800
 H                 -2.33833900    0.31292700   -2.89137000
 H                 -2.77628300    2.00635000   -3.14273700
 Rh                -1.72562300   -0.99809600    0.40154800
 C                 -0.94609800    0.86831100   -0.30237700
 H                 -1.00327700    1.45890600    0.61270400
 C                 -1.52030500    3.13297000   -1.08127200
 H                 -0.48384800    3.26977700   -1.41864900
 H                 -2.15614300    3.77369800   -1.70481300
 H                 -1.59905900    3.48833200   -0.04568700
 C                  4.42914700   -1.30385800    0.10788200
 C                  3.87822400    1.07342700   -0.35210100
 O                  5.36907000   -1.17253200   -0.84025000
 C                  6.46837700   -2.07551900   -0.73223900
 H                  7.14040200   -1.83351600   -1.55583300
 H                  6.97553600   -1.94762900    0.22864300
 H                  6.12452600   -3.11126800   -0.80975400
 O                  4.46981400   -2.12205600    0.99216400
 O                  3.72694000    1.75211800   -1.33573400
 O                  4.57249600    1.46305500    0.72952300
 C                  5.08733000    2.79011700    0.66474400
 H                  5.57019600    2.97537700    1.62524400
 H                  5.80868500    2.88663300   -0.15222500
 H                  4.27403500    3.50434500    0.49918600
 C                 -3.25405500    1.37447800   -0.54030200
 C                 -3.36642600    0.24357100    0.27373800
 C                 -4.38749000    2.17238300   -0.70212200
 C                 -4.54532600   -0.08734500    0.92199100
 C                 -5.58319500    1.85341400   -0.06699400
 H                 -4.33033300    3.05884800   -1.33410300
 C                 -5.66387500    0.72797600    0.74488700
 H                 -4.61169700   -0.97408700    1.55020600
 H                 -6.45478500    2.48919400   -0.20373400
 H                 -6.59702300    0.47406300    1.24309000
 C                  1.18464100    1.88674700    1.48569600
 H                  0.43761100    2.61032700    1.15240600
 C                 -2.32550800   -2.89610400    1.01324700
 O                 -2.81230800   -3.89366700    1.27243100
 C                 -1.37553700   -0.32819400    2.12642100
 O                 -1.20608600    0.07387000    3.18831900
 Cl                -2.43203500   -1.96125000   -1.68676600
 C                  1.94021600    2.30236000    2.70340400
 H                  2.27751000    3.34245800    2.61166500
 H                  1.29309900    2.26485000    3.59105600
 H                  2.82103900    1.68541500    2.90173500
 C                  0.47878300   -0.63661300   -2.74891600
 H                 -0.60621000   -0.67957600   -2.75556700
 H                  0.81789100    0.07684900   -3.51449400
 H                  0.84891200   -1.62206200   -3.06093900
61
Me-TSC8-C9Me
 C                 -0.99337400    0.26392300   -1.41036800
 C                 -0.40338100   -0.47649100   -0.41326000
 C                 -1.24480000   -0.81150300    0.78216500
 C                 -2.42555100    0.72610600   -1.32985800
 H                 -2.39734200    1.82902900   -1.31409200
 H                 -2.93763500    0.45615800   -2.26374600
 C                 -3.23874000    0.23814800   -0.13518000
 C                 -2.32032000    0.18504000    1.08678100
 H                 -1.90001200    1.19099100    1.23778000
 H                 -2.89755600   -0.06099800    1.98019400
 C                  1.99508300   -1.61248300   -1.22551300
 C                  2.09962500   -1.23307400   -2.70114800
 H                  1.15867600   -1.42413400   -3.23034600
 H                  2.40141900   -0.19214500   -2.84032700
 H                  2.86860000   -1.86511600   -3.16322600
 Rh                 1.73535800    1.02620200    0.44653300
 C                  1.00965400   -0.88442200   -0.29210900
 H                  1.08979000   -1.47681000    0.61941000
 C                  1.60344300   -3.09869700   -1.15778200
 H                  0.57294000   -3.23513200   -1.51299100
 H                  2.25572900   -3.70516400   -1.79805100
 H                  1.67642600   -3.49334400   -0.13617600
 C                 -4.39718900    1.19070500    0.10805300
 C                 -3.78439100   -1.15787000   -0.41199900
 O                 -5.30801600    1.07631800   -0.86986800
 C                 -6.43389900    1.94552700   -0.75521100
 H                 -7.07711300    1.71995200   -1.60599500
 H                 -6.96268000    1.76453600    0.18523200
 H                 -6.11672900    2.99226300   -0.78111500
 O                 -4.47974800    1.97089300    1.02301200
 O                 -3.58574600   -1.80876600   -1.40619500
 O                 -4.50836400   -1.58484000    0.63407200
 C                 -5.00862900   -2.91400400    0.51527400
 H                 -5.52278500   -3.12947900    1.45277700
 H                 -5.70045800   -2.99254300   -0.32861400
 H                 -4.18476200   -3.61790700    0.35850000
 C                  3.31464600   -1.34020200   -0.53783400
 C                  3.37491900   -0.22510800    0.30079100
 C                  4.46437500   -2.11125600   -0.70459100
 C                  4.53822500    0.11460400    0.97526000
 C                  5.64096900   -1.77804200   -0.04159200
 H                  4.43644500   -2.98448600   -1.35719400
 C                  5.67881900   -0.66944200    0.79732300
 H                  4.57204700    0.99063600    1.62088900
 H                  6.53081400   -2.38852800   -0.17686300
 H                  6.59804700   -0.40510900    1.31586800
 C                 -1.10365400   -1.96321700    1.45988300
 H                 -0.34671900   -2.66873000    1.11031300
 C                  1.50630600    3.07136200    0.92859100
 O                  1.48085200    4.19745300    1.09026500
 C                  1.41383400    0.33943900    2.16325400
 O                  1.26880600   -0.08902900    3.22017500
 Cl                 2.54834700    2.06754400   -1.57090500
 C                 -1.84711300   -2.42033700    2.66885700
 H                 -2.25856500   -3.42630700    2.51469900
 H                 -1.16666200   -2.49566100    3.52805700
 H                 -2.67255800   -1.76288100    2.95497900
 C                 -0.37896800    0.70268600   -2.69402600
 H                  0.69318900    0.88523900   -2.63544900
 H                 -0.57275500   -0.04687900   -3.47405800
 H                 -0.85443100    1.63063500   -3.03530900
61
Me-C9Me
 C                  1.05271200   -0.65909200   -1.13441700
 C                  0.46524800    0.18839900   -0.23232800
 C                  1.29664400    0.70462700    0.90210600
 C                  2.51957500   -0.98928600   -1.09108200
 H                  2.60513300   -2.06720100   -0.86731800
 H                  2.94175900   -0.85528900   -2.09699700
 C                  3.34000300   -0.21661000   -0.06762300
 C                  2.51099200   -0.11965500    1.21305500
 H                  2.23663900   -1.14280900    1.51122700
 H                  3.11577900    0.29719600    2.02043500
 C                 -1.79506700    1.26933500   -1.29573200
 C                 -1.81128500    0.69907000   -2.71206600
 H                 -0.81174900    0.71390900   -3.16140300
 H                 -2.22420000   -0.31355200   -2.74394900
 H                 -2.45793800    1.33577200   -3.32808400
 Rh                -2.10487400   -1.09600700    0.62973000
 C                 -0.95613000    0.58712600   -0.19789500
 H                 -1.08589800    1.25888400    0.64832000
 C                 -1.20255600    2.69212800   -1.37676700
 H                 -0.13003400    2.65141000   -1.61166100
 H                 -1.69449200    3.26416600   -2.17226600
 H                 -1.33918400    3.24270900   -0.43758500
 C                  4.64349600   -0.95168300    0.19409100
 C                  3.64440700    1.18433000   -0.58545300
 O                  5.44108100   -0.88379400   -0.88198000
 C                  6.68535400   -1.57173800   -0.75827200
 H                  7.20815400   -1.42219200   -1.70317400
 H                  7.26804900   -1.16319800    0.07250200
 H                  6.51840300   -2.63767900   -0.57697000
 O                  4.91763000   -1.54876500    1.20444000
 O                  3.26917400    1.64806100   -1.63266900
 O                  4.37864800    1.85629900    0.31382700
 C                  4.67014400    3.20614400   -0.03995600
 H                  5.25746900    3.61617400    0.78227000
 H                  5.23726600    3.24538400   -0.97469900
 H                  3.74297000    3.77375000   -0.17088500
 C                 -3.20846200    1.27397100   -0.74287500
 C                 -3.54918800    0.27454300    0.17349100
 C                 -4.18265500    2.19006400   -1.13973100
 C                 -4.83521900    0.20042500    0.69547500
 C                 -5.47262400    2.11597500   -0.62430000
 H                 -3.93487100    2.97088000   -1.85934400
 C                 -5.80013300    1.12251000    0.29269400
 H                 -5.09695100   -0.58544900    1.40363300
 H                 -6.22349800    2.83750900   -0.93851300
 H                 -6.80935200    1.06033600    0.69472700
 C                  1.03649100    1.85705100    1.54700800
 H                  0.18645200    2.45522000    1.21635700
 C                 -0.64603900   -2.55717900    0.85655900
 O                  0.18139800   -3.34309200    0.85360900
 C                 -1.89584600   -0.23049000    2.28645100
 O                 -1.82065900    0.31231500    3.29611600
 Cl                -2.89382200   -2.36826300   -1.21350900
 C                  1.76519200    2.45328700    2.70309300
 H                  2.05987100    3.48738800    2.48279700
 H                  1.10784500    2.50140200    3.58181300
 H                  2.66563400    1.90467700    2.99017100
 C                  0.38035200   -1.42759900   -2.22079400
 H                 -0.69985200   -1.51996000   -2.11479100
 H                  0.60342300   -0.98626100   -3.20159400
 H                  0.79684000   -2.44450600   -2.24834800
61
Me-TSC9-G1Me
 C                  0.92880900   -0.44744200   -1.07399500
 C                  0.47694700    0.26318400    0.00714700
 C                  1.42403400    0.54027800    1.13356700
 C                  2.35768300   -0.89194500   -1.21059300
 H                  2.37724000   -1.99160400   -1.11031300
 H                  2.70220100   -0.67398400   -2.23044100
 C                  3.31522300   -0.29140900   -0.19221700
 C                  2.63635300   -0.34470300    1.17661200
 H                  2.36519100   -1.39217800    1.37241100
 H                  3.34735500   -0.05113500    1.95079700
 C                 -1.67765200    1.71928800   -0.74060200
 C                 -1.14860500    1.85306600   -2.17379600
 H                 -0.05423700    1.94088000   -2.18813600
 H                 -1.45239800    1.02513300   -2.81687500
 H                 -1.56037800    2.76576300   -2.62006400
 Rh                -2.12010500   -1.06551700    0.60724000
 C                 -0.91041200    0.73245500    0.19263400
 H                 -0.95946200    1.18242700    1.17941500
 C                 -1.48254000    3.09437100   -0.07089600
 H                 -0.41484000    3.35197900   -0.02543500
 H                 -1.98626600    3.88102600   -0.64397300
 H                 -1.89633100    3.10697100    0.94629300
 C                  4.60684500   -1.09092600   -0.17677400
 C                  3.61892300    1.15747600   -0.55634100
 O                  5.29278300   -0.88860500   -1.31145900
 C                  6.51440400   -1.61849600   -1.42000900
 H                  6.94929500   -1.33822800   -2.37958600
 H                  7.19051900   -1.35776600   -0.60058400
 H                  6.32268000   -2.69498000   -1.38593400
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 O                  3.15962300    1.76143800   -1.49322800
 O                  4.45964900    1.69138300    0.34185900
 C                  4.75850600    3.07005400    0.13645000
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 H                  5.23691700    3.22055600   -0.83591300
 H                  3.84049500    3.66607600    0.16965200
 C                 -3.14644800    1.34730700   -0.75554100
 C                 -3.55399800    0.13609100   -0.19228300
 C                 -4.10683000    2.16667400   -1.35656400
 C                 -4.89412500   -0.24271600   -0.21527100
 C                 -5.44482600    1.79362700   -1.37870300
 H                 -3.80611700    3.11017400   -1.81302800
 C                 -5.84102400    0.58774200   -0.80655700
 H                 -5.19585300   -1.19925700    0.20901100
 H                 -6.18062600    2.44526200   -1.84473500
 H                 -6.88703100    0.28920000   -0.82761600
 C                  1.26392300    1.56397600    1.99420300
 H                  0.40426000    2.22205700    1.86328300
 C                 -0.61254900   -2.37868300    1.17843300
 O                  0.24854800   -3.10940300    1.34093200
 C                 -2.48563800   -0.20237600    2.22016400
 O                 -2.77230200    0.32469200    3.20050200
 Cl                -2.52643800   -2.62090000   -1.15601000
 C                  2.13340800    1.95395900    3.14169400
 H                  2.50614300    2.97900500    3.01251900
 H                  1.55660800    1.95717500    4.07563200
 H                  2.99713500    1.30185900    3.28934200
 C                  0.10657200   -0.94441800   -2.20714400
 H                 -0.96033500   -0.75999600   -2.11157700
 H                  0.47129400   -0.52203100   -3.15351700
 H                  0.21910800   -2.03715500   -2.28245800