 60
1-cry
 C                 -2.01793100   -0.15895000    0.29564800
 C                 -2.27871600   -0.98811900    1.40647700
 C                 -1.33813400   -0.98477300    2.60400800
 H                 -0.90304000    0.01602100    2.68620100
 C                 -0.17450800   -1.96155200    2.35005800
 H                 -0.54525600   -2.98892700    2.25696200
 H                  0.55177800   -1.92849700    3.17080900
 H                  0.34749200   -1.71142900    1.42239800
 C                 -2.02883100   -1.29404700    3.93804100
 H                 -2.88634100   -0.63315900    4.10681700
 H                 -1.32293900   -1.15621100    4.76453200
 H                 -2.38554800   -2.32912500    3.98454700
 C                 -3.37596800   -1.85328800    1.34810300
 H                 -3.59867500   -2.49691900    2.19306400
 C                 -4.19051500   -1.90149200    0.21866600
 H                 -5.04499700   -2.57228500    0.19255400
 C                 -3.89759400   -1.10148600   -0.88333000
 H                 -4.52374200   -1.16344100   -1.76792600
 C                 -2.80235500   -0.23108300   -0.87380700
 C                 -2.45745700    0.60869700   -2.09656500
 H                 -1.39125900    0.84202400   -2.03202000
 C                 -2.67971300   -0.14711600   -3.41484700
 H                 -3.74459600   -0.30484300   -3.62149400
 H                 -2.18550400   -1.12310900   -3.40146500
 H                 -2.26719100    0.43260000   -4.24807700
 C                 -3.22200500    1.94452700   -2.11488700
 H                 -2.98242100    2.50776600   -3.02460900
 H                 -2.96334800    2.57132600   -1.25730000
 H                 -4.30526500    1.77334200   -2.09791400
 C                 -2.43643400    2.30770700    1.47287900
 H                 -3.26767700    1.99669900    0.83768600
 H                 -2.50587200    3.38225400    1.65354000
 H                 -2.56188600    1.79248800    2.43298000
 C                 -1.09098000    1.94894300    0.87193200
 C                 -0.08282800    2.92255300    0.96984200
 H                 -0.38057000    3.88006800    1.37807300
 C                  1.28198200    2.76927800    0.67984600
 C                  2.18934500    3.94857400    0.95862800
 H                  2.80979600    4.18502200    0.08716100
 H                  2.86974500    3.73414300    1.79198800
 H                  1.60678500    4.83369100    1.21948000
 C                  3.23003400    1.49416300    0.06246000
 H                  3.78280800    1.93745800    0.89982400
 H                  3.59194200    1.99834400   -0.84781000
 C                  3.59655000    0.03336600   -0.02563900
 C                  4.91665800   -0.41178100    0.04041000
 H                  5.72168900    0.30528600    0.16308700
 C                  5.17481800   -1.77573300   -0.04761200
 H                  6.19409600   -2.14461800    0.00711300
 C                  4.10657200   -2.66278400   -0.20329400
 H                  4.26538600   -3.73275100   -0.27414500
 C                  2.82124900   -2.14647800   -0.27099300
 H                  1.95052400   -2.77649200   -0.40755500
 Cu                 0.78678600    0.07840100   -0.30310900
 N                  0.32591500   -1.38553100   -2.50022300
 N                 -0.90699300    0.73966800    0.34027000
 N                  1.79007800    1.63643400    0.20827700
 N                  2.57540600   -0.82687600   -0.17831600
 O                  0.05518900   -1.51899200   -1.24697000
 O                  0.85024200   -0.29973200   -2.78977900

 60
1a
 C                 -1.94545000   -0.08035000    0.38830800
 C                 -2.02759300   -0.77647800    1.61328300
 C                 -0.94187600   -0.62009900    2.66825400
 H                 -0.42152900    0.32259300    2.47691700
 C                  0.09035500   -1.75247700    2.51183200
 H                 -0.36260100   -2.72233000    2.74914500
 H                  0.94695800   -1.59921400    3.17889300
 H                  0.45437900   -1.80624600    1.48191200
 C                 -1.48312700   -0.55840500    4.10283500
 H                 -2.23467600    0.23175700    4.21044200
 H                 -0.66660300   -0.35074300    4.80362600
 H                 -1.94292200   -1.50471600    4.40886600
 C                 -3.08836400   -1.66559700    1.80765400
 H                 -3.16634100   -2.21067600    2.74340700
 C                 -4.04614000   -1.86468600    0.81590300
 H                 -4.87080200   -2.55183300    0.98445400
 C                 -3.93490900   -1.19180400   -0.39763500
 H                 -4.67563500   -1.36516800   -1.17235900
 C                 -2.88129900   -0.30360200   -0.64285900
 C                 -2.76717600    0.38974600   -1.99477400
 H                 -1.75248000    0.78931900   -2.07242800
 C                 -2.96573600   -0.58922800   -3.16387600
 H                 -3.99538800   -0.96208100   -3.21003400
 H                 -2.28740900   -1.44205200   -3.08269600
 H                 -2.75904300   -0.08007200   -4.11228000
 C                 -3.74915700    1.56884000   -2.11907100
 H                 -3.66390700    2.03278900   -3.10881600
 H                 -3.55591900    2.34197200   -1.36997100
 H                 -4.78405300    1.22794600   -1.99424000
 C                 -2.32287300    2.53186100    1.21594900
 H                 -3.19666400    2.11304400    0.71549200
 H                 -2.40595900    3.62035800    1.23564000
 H                 -2.34845600    2.17049000    2.25166100
 C                 -1.02226800    2.10224000    0.56680400
 C                 -0.01833700    3.08285800    0.47801700
 H                 -0.30812000    4.08738300    0.75954100
 C                  1.34107800    2.89031200    0.18956200
 C                  2.25718800    4.08926600    0.30532600
 H                  2.87953800    4.19923600   -0.58958500
 H                  2.93625600    3.98386800    1.16047900
 H                  1.68241000    5.00655400    0.44363900
 C                  3.27964900    1.52186200   -0.22897900
 H                  3.81699900    2.02147700    0.58730700
 H                  3.68009600    1.94338000   -1.16463000
 C                  3.61984000    0.05213100   -0.18508100
 C                  4.93367200   -0.40386100   -0.07878000
 H                  5.74858800    0.31063800   -0.02652600
 C                  5.17380200   -1.77302300   -0.03632000
 H                  6.18834700   -2.14832100    0.05160700
 C                  4.09371800   -2.65664100   -0.10561300
 H                  4.23777300   -3.73053200   -0.07486900
 C                  2.81516700   -2.13309000   -0.21981300
 H                  1.93628500   -2.76361800   -0.29221400
 Cu                 0.81263200    0.11112900   -0.44395000
 N                 -0.86147100    0.83327700    0.18862300
 N                  1.84055300    1.70256500   -0.13624300
 N                  2.58613600   -0.80617200   -0.25216400
 N                  0.11026900   -1.34476400   -1.54879600
 O                  0.15941200   -1.11469900   -2.77368200
 O                 -0.27936600   -2.44898300   -1.13579900

 60
1b
 C                 -2.00326800    0.04042000    0.31356500
 C                 -2.29062500   -0.28678500    1.65448100
 C                 -1.36589600    0.17705100    2.77173300
 H                 -0.92038000    1.12873900    2.46557600
 C                 -0.21116400   -0.82923400    2.93704200
 H                 -0.59382900   -1.80853200    3.24677300
 H                  0.50598800   -0.48310700    3.69072600
 H                  0.32417800   -0.96786800    1.99354300
 C                 -2.07697300    0.41528700    4.10960500
 H                 -2.92834300    1.09527600    3.99414900
 H                 -1.37992100    0.85915800    4.82895100
 H                 -2.44687600   -0.51793600    4.54893300
 C                 -3.39824200   -1.09885800    1.91788100
 H                 -3.64269800   -1.35912900    2.94270200
 C                 -4.19405300   -1.58129200    0.88113600
 H                 -5.05634100   -2.20440100    1.10234200
 C                 -3.87209200   -1.28051000   -0.44036700
 H                 -4.48227300   -1.68512700   -1.24135600
 C                 -2.76735700   -0.48050800   -0.75127200
 C                 -2.38403400   -0.19367100   -2.19699300
 H                 -1.30205500   -0.02760400   -2.20554600
 C                 -2.67731400   -1.37330200   -3.13583300
 H                 -3.75384900   -1.51882200   -3.28299600
 H                 -2.25148500   -2.30411700   -2.75162800
 H                 -2.23882000   -1.17840400   -4.12102300
 C                 -3.05016900    1.08581100   -2.73494400
 H                 -2.78857100    1.23499500   -3.78923600
 H                 -2.73034300    1.97396400   -2.18438500
 H                 -4.14232500    1.01421700   -2.66438100
 C                 -2.40769100    2.77569600    0.42292900
 H                 -3.23794800    2.24282600   -0.04377900
 H                 -2.46938800    3.83414000    0.16234500
 H                 -2.54160500    2.68346900    1.50756800
 C                 -1.06217700    2.20065700    0.02459500
 C                 -0.04816600    3.12666600   -0.27353800
 H                 -0.34075100    4.16894500   -0.28385800
 C                  1.31325900    2.86342800   -0.48345500
 C                  2.22467300    4.05087600   -0.70698800
 H                  2.84273900    3.91268600   -1.60092400
 H                  2.90759000    4.18859600    0.14041200
 H                  1.64550500    4.96819500   -0.82448800
 C                  3.26076100    1.45003200   -0.53017400
 H                  3.80140500    2.17501800    0.09108800
 H                  3.63649400    1.58369500   -1.55676000
 C                  3.62816600    0.06436200   -0.06165700
 C                  4.94962600   -0.33459500    0.13827100
 H                  5.75860100    0.36335600   -0.05073100
 C                  5.20366900   -1.62715200    0.58479200
 H                  6.22390600   -1.95728000    0.75241100
 C                  4.13097300   -2.49209200    0.81798100
 H                  4.28743800   -3.50547400    1.16950800
 C                  2.84483800   -2.03009700    0.58430200
 H                  1.97001100   -2.65244800    0.72893400
 Cu                 0.81386900    0.01134600   -0.26051100
 N                 -0.88243000    0.87944800    0.02399600
 N                  1.81861100    1.63319900   -0.46237400
 N                  2.60393300   -0.77679900    0.15796000
 O                  0.06964600   -1.76677900   -0.55222900
 N                  0.47759400   -2.12700600   -1.74727500
 O                  0.11176400   -3.24151900   -2.08759900

 59
2a
 C                 -1.95348500   -0.18931900    0.25469700
 C                 -2.04966700   -1.25606500    1.17410900
 C                 -1.04034300   -1.39714900    2.30510600
 H                 -0.58670900   -0.41443300    2.46540300
 C                  0.09077400   -2.35876700    1.90151100
 H                 -0.30302600   -3.36359100    1.70941100
 H                  0.84442800   -2.42953000    2.69509300
 H                  0.58485300   -2.01476600    0.98998500
 C                 -1.67800000   -1.82769500    3.63378600
 H                 -2.50362800   -1.16338100    3.91259000
 H                 -0.93075100   -1.79940000    4.43500800
 H                 -2.06915200   -2.85035500    3.58907100
 C                 -3.07106800   -2.19655300    1.00806300
 H                 -3.15278300   -3.02671900    1.70325400
 C                 -3.98663000   -2.08524500   -0.03592600
 H                 -4.77373300   -2.82520700   -0.15317700
 C                 -3.89057800   -1.01826500   -0.92498400
 H                 -4.60888800   -0.93186900   -1.73586700
 C                 -2.88251900   -0.05594900   -0.79983700
 C                 -2.81430700    1.09153800   -1.79891800
 H                 -1.99559800    1.75015900   -1.49627200
 C                 -2.50083700    0.58766100   -3.21845500
 H                 -3.29417500   -0.07528100   -3.58447100
 H                 -1.55913200    0.03321200   -3.22799700
 H                 -2.42269900    1.43167900   -3.91461700
 C                 -4.11021100    1.92255600   -1.80713900
 H                 -4.00658300    2.78105900   -2.48087100
 H                 -4.35943400    2.30310300   -0.81094900
 H                 -4.96143400    1.32706000   -2.15687600
 C                 -2.34394500    2.15853300    1.66036500
 H                 -3.15994700    2.14527500    0.93366400
 H                 -2.33230100    3.13100800    2.15585300
 H                 -2.57589300    1.38902300    2.40533100
 C                 -1.00934500    1.86606600    1.00370300
 C                 -0.00820600    2.84053500    1.15801900
 H                 -0.30259600    3.74139500    1.68185800
 C                  1.34741100    2.75682300    0.79126100
 C                  2.24871200    3.90785400    1.18635400
 H                  2.83945000    4.25862500    0.33275100
 H                  2.95821700    3.60155600    1.96528300
 H                  1.66699300    4.74613100    1.57413500
 C                  3.27704200    1.57377200   -0.02652500
 H                  3.84564200    1.90388600    0.85281400
 H                  3.64159000    2.18151400   -0.87087700
 C                  3.63074400    0.12865700   -0.29758200
 C                  4.95432300   -0.31001200   -0.34473800
 H                  5.76071100    0.39783500   -0.18247000
 C                  5.21637400   -1.65258700   -0.59540700
 H                  6.23913500   -2.01449300   -0.62928700
 C                  4.14580400   -2.52582300   -0.80256800
 H                  4.30503100   -3.57918600   -1.00376600
 C                  2.85646900   -2.01736400   -0.75319500
 H                  1.98370700   -2.63703100   -0.92907900
 Cu                 0.81789900    0.17290700   -0.44671500
 N                 -0.84733600    0.70861500    0.35761600
 N                  1.84394300    1.70594500    0.15348300
 N                  2.60526300   -0.72070600   -0.49532200
 N                  0.07054600   -0.99864400   -1.74570300
 O                 -0.12319800   -2.19914000   -1.61960700

 59
2b
 C                 -1.95624200   -0.18506600    0.24753300
 C                 -2.05654000   -1.23541300    1.18514600
 C                 -1.05345900   -1.35593900    2.32420700
 H                 -0.60783300   -0.36810900    2.47619200
 C                  0.08649100   -2.31491100    1.93952000
 H                 -0.29851200   -3.32518200    1.76019400
 H                  0.83880700   -2.36696500    2.73574600
 H                  0.58064100   -1.98326900    1.02282500
 C                 -1.69543000   -1.77537500    3.65431100
 H                 -2.52822200   -1.11467500    3.91982900
 H                 -0.95310000   -1.73053100    4.45928100
 H                 -2.07730500   -2.80187800    3.62018900
 C                 -3.07857400   -2.17744800    1.03157300
 H                 -3.16447700   -2.99510800    1.74075000
 C                 -3.98918800   -2.08306600   -0.01796800
 H                 -4.77667800   -2.82405200   -0.12558300
 C                 -3.88771200   -1.03269400   -0.92615500
 H                 -4.60161500   -0.96092000   -1.74223800
 C                 -2.87937100   -0.06975700   -0.81344900
 C                 -2.79858400    1.05398200   -1.83778900
 H                 -1.99200400    1.72698200   -1.53387600
 C                 -2.44800900    0.51323800   -3.23504500
 H                 -3.23337900   -0.15812200   -3.60286300
 H                 -1.50887800   -0.04358800   -3.20711400
 H                 -2.35138900    1.33862600   -3.95091700
 C                 -4.09931200    1.87463400   -1.89768700
 H                 -3.98449400    2.71773500   -2.58880000
 H                 -4.37592300    2.27650200   -0.91712300
 H                 -4.93769800    1.26541100   -2.25450700
 C                 -2.37583100    2.20080400    1.58785600
 H                 -3.17180700    2.19869600    0.83886800
 H                 -2.36376100    3.17390700    2.08202700
 H                 -2.63861500    1.43523700    2.32634000
 C                 -1.02945300    1.88961000    0.96672000
 C                 -0.02564000    2.86196400    1.11691200
 H                 -0.32265800    3.77716400    1.61355200
 C                  1.33298600    2.76099800    0.77171500
 C                  2.23439600    3.91994000    1.14093400
 H                  2.82793900    4.24886300    0.28055500
 H                  2.94147400    3.63204700    1.92891900
 H                  1.65226100    4.76815600    1.50545800
 C                  3.27297500    1.56156300    0.00622900
 H                  3.82733000    1.87631300    0.90048500
 H                  3.64640400    2.18749200   -0.82009400
 C                  3.63498500    0.12386200   -0.28621600
 C                  4.96041700   -0.30522600   -0.35467900
 H                  5.76468600    0.40628900   -0.19816500
 C                  5.22648400   -1.64451300   -0.61924300
 H                  6.25088500   -1.99967100   -0.67080700
 C                  4.15865100   -2.52355800   -0.81576200
 H                  4.32226000   -3.57448800   -1.02591500
 C                  2.86655000   -2.02471600   -0.74310700
 H                  1.99269000   -2.64895300   -0.90702800
 Cu                 0.82327500    0.14623000   -0.38824300
 N                 -0.85497600    0.72006900    0.34767800
 N                  1.83655200    1.68954500    0.17120900
 N                  2.61276100   -0.73067300   -0.47512800
 O                  0.07925700   -1.04717100   -1.72689400
 N                 -0.13692000   -2.27643800   -1.62181200

 94
3a
 C                 -1.52549100   -0.38366600    1.23069800
 C                 -1.38609100   -1.06900100    2.45614900
 C                 -0.15268800   -0.87323900    3.32908100
 H                  0.30710900    0.07972000    3.05533100
 C                  0.88763900   -1.96981800    3.03566200
 H                  0.50353800   -2.95406200    3.33079400
 H                  1.81377800   -1.78235400    3.59284600
 H                  1.11219100   -2.01469100    1.96765400
 C                 -0.47555900   -0.80824400    4.82881000
 H                 -1.23509100   -0.04771100    5.04329900
 H                  0.42762800   -0.55796500    5.39693100
 H                 -0.84464500   -1.76717900    5.20965700
 C                 -2.38073900   -1.97979200    2.82418900
 H                 -2.29207300   -2.52141200    3.76123100
 C                 -3.48098400   -2.21025500    2.00184200
 H                 -4.24781200   -2.91860700    2.30405600
 C                 -3.59056400   -1.54221200    0.78413600
 H                 -4.44196900   -1.74522600    0.14341900
 C                 -2.61519800   -0.62888700    0.36915600
 C                 -2.71121400    0.07617000   -0.97896300
 H                 -1.68799800    0.20128800   -1.34380200
 C                 -3.46551400   -0.74286300   -2.03192900
 H                 -4.53037000   -0.84027100   -1.78796400
 H                 -3.03584700   -1.74415200   -2.12816900
 H                 -3.39328200   -0.24817400   -3.00308800
 C                 -3.32860000    1.48089200   -0.86400600
 H                 -3.39148000    1.94226400   -1.85644400
 H                 -2.73177400    2.13767200   -0.22578900
 H                 -4.34178000    1.43042000   -0.44649900
 C                 -1.65273100    2.15008000    2.31090100
 H                 -2.62103100    1.77478900    1.97511900
 H                 -1.70405800    3.23653800    2.41160600
 H                 -1.47457100    1.72822100    3.30679800
 C                 -0.52918800    1.75666200    1.36866600
 C                  0.46805100    2.72372500    1.16782500
 H                  0.29063500    3.69624600    1.60897100
 C                  1.69910800    2.55182000    0.51748900
 C                  2.64066700    3.73592100    0.48847300
 H                  2.95370800    3.95571900   -0.53687300
 H                  3.54344500    3.54152900    1.08037200
 H                  2.15484400    4.62431900    0.89460700
 C                  3.36854300    1.26382900   -0.63780400
 H                  4.14266700    1.81314900   -0.09100300
 H                  3.38342100    1.65511500   -1.66889900
 C                  3.75548800   -0.19150700   -0.67578700
 C                  5.06027800   -0.60397600   -0.94321200
 H                  5.83337300    0.13732800   -1.11656100
 C                  5.34491100   -1.96469000   -0.98530100
 H                  6.35292700   -2.30845600   -1.19451000
 C                  4.31699200   -2.87898000   -0.74467800
 H                  4.49614200   -3.94809200   -0.75578700
 C                  3.04175100   -2.39430000   -0.48956200
 H                  2.20330100   -3.05345800   -0.29943500
 Cu                 0.92095000   -0.14524800   -0.32758200
 N                 -0.51165900    0.53709100    0.82965700
 N                  2.05164200    1.40636700   -0.04755700
 N                  2.76465300   -1.07684700   -0.46691900
 N                  0.04435300   -1.84443700   -0.88729900
 O                 -0.34450500   -2.01802100   -2.05543600
 O                 -0.00269800   -2.79415400   -0.08106300
 P                  0.64417800    0.84297100   -3.03296700
 C                 -0.84001800    0.74650400   -4.13057600
 C                 -1.11294100   -0.49415700   -4.73080600
 C                 -1.71111600    1.81646000   -4.36989900
 C                 -2.22116300   -0.65376800   -5.55882200
 H                 -0.45568400   -1.33574400   -4.54322100
 C                 -2.82934600    1.65093300   -5.19167000
 H                 -1.51767300    2.78759000   -3.92873300
 C                 -3.08723800    0.41833600   -5.79112200
 H                 -2.41367500   -1.61949000   -6.01792000
 H                 -3.49257200    2.49338900   -5.36813800
 H                 -3.95445900    0.29235100   -6.43298700
 C                  0.92558100    2.65596900   -2.89015200
 C                  1.99262900    3.35296000   -3.47355900
 C                  0.03563700    3.36153900   -2.06241000
 C                  2.14501500    4.72565300   -3.26124500
 H                  2.70748100    2.82929600   -4.09835200
 C                  0.17679100    4.73336500   -1.86567000
 H                 -0.76116300    2.82884900   -1.55299600
 C                  1.23196800    5.42196200   -2.46821300
 H                  2.97758100    5.24992500   -3.72215300
 H                 -0.52524100    5.25838300   -1.22458700
 H                  1.34952800    6.48985800   -2.30862400
 C                  1.92562800    0.27252700   -4.22648100
 C                  2.77194200   -0.78050200   -3.85936500
 C                  2.05001000    0.82351800   -5.51348900
 C                  3.74838200   -1.25175200   -4.74043000
 H                  2.65170500   -1.25130300   -2.89305000
 C                  3.02527700    0.35750200   -6.39210700
 H                  1.37567400    1.61496000   -5.82645000
 C                  3.88209300   -0.67812200   -6.00392700
 H                  4.39623200   -2.06872600   -4.43629800
 H                  3.11469000    0.79565700   -7.38214200
 H                  4.64088600   -1.04155500   -6.69101500

 128
4a
 C                 -2.21801300    0.93843400    1.55424200
 C                 -2.17621800    0.70892500    2.94550300
 C                 -1.16741300    1.41906300    3.83959800
 H                 -0.75068500    2.25899400    3.27818600
 C                  0.00580600    0.48433900    4.18530200
 H                 -0.34326600   -0.37048000    4.77763100
 H                  0.76185400    1.01910900    4.77342800
 H                  0.46668800    0.08817300    3.27734400
 C                 -1.80467900    1.99020700    5.11613100
 H                 -2.65674100    2.63972200    4.88582700
 H                 -1.06810900    2.57903500    5.67479000
 H                 -2.16156200    1.19601000    5.78156100
 C                 -3.05399800   -0.23267200    3.49143400
 H                 -3.02984700   -0.43012700    4.55931400
 C                 -3.94922700   -0.93014500    2.68550500
 H                 -4.62501200   -1.65914500    3.12483200
 C                 -3.97040800   -0.69931400    1.31145800
 H                 -4.66233700   -1.25917500    0.69193800
 C                 -3.10577900    0.22703000    0.71807100
 C                 -3.10824600    0.45353600   -0.78959000
 H                 -2.07004800    0.63373800   -1.08407600
 C                 -3.59123900   -0.76652100   -1.58042600
 H                 -4.65671100   -0.96538500   -1.41176300
 H                 -3.01870000   -1.65775200   -1.31021300
 H                 -3.45446800   -0.58774400   -2.64899600
 C                 -3.92619700    1.69235200   -1.19571400
 H                 -3.90953900    1.80856900   -2.28593000
 H                 -3.52931900    2.61036400   -0.75540900
 H                 -4.97183100    1.58967100   -0.88052500
 C                 -2.86300900    3.62098900    1.68366000
 H                 -3.70091300    2.96719700    1.43705100
 H                 -3.09868400    4.64053700    1.37006700
 H                 -2.76602000    3.62047500    2.77527600
 C                 -1.56520000    3.15733300    1.04746600
 C                 -0.70029300    4.17331500    0.61500300
 H                 -1.08253700    5.18473000    0.66717400
 C                  0.62181200    4.03109600    0.17112800
 C                  1.36231900    5.29225800   -0.21583700
 H                  1.76507500    5.20475900   -1.23006600
 H                  2.20235800    5.48810400    0.46148400
 H                  0.69545400    6.15519700   -0.18739300
 C                  2.61969200    2.79653800   -0.30773400
 H                  3.21912600    3.60242300    0.13061800
 H                  2.72221100    2.89623900   -1.40196400
 C                  3.22183600    1.47807300    0.09748900
 C                  4.59708700    1.24841600    0.05411100
 H                  5.26684900    2.05370700   -0.22900400
 C                  5.08211600   -0.02099600    0.35483800
 H                  6.14755400   -0.22456200    0.31489600
 C                  4.17733100   -1.02449300    0.70711700
 H                  4.50393500   -2.03170100    0.94195900
 C                  2.82443500   -0.71493900    0.75433400
 H                  2.08708700   -1.45798100    1.02598200
 Cu                 0.39557600    1.11286900    0.28238600
 N                 -1.28914300    1.85441900    0.96987700
 N                  1.22551500    2.85279500    0.08875100
 N                  2.35561800    0.50982700    0.44769300
 N                 -0.18672900   -0.78635300    0.35536700
 O                 -0.51149400   -1.41573400   -0.66446500
 O                 -0.14890700   -1.37080700    1.45482100
 P                  0.49374500    0.96939600   -2.74239500
 C                 -0.82122200    0.19690300   -3.78264100
 C                 -0.88581900   -1.20622500   -3.78877200
 C                 -1.73353300    0.92170500   -4.56098700
 C                 -1.83070300   -1.86427700   -4.57300300
 H                 -0.20346500   -1.78291000   -3.17600500
 C                 -2.69075500    0.25821300   -5.33290100
 H                 -1.69845400    2.00529500   -4.57280400
 C                 -2.73858100   -1.13618200   -5.34583800
 H                 -1.85996700   -2.94905000   -4.56943300
 H                 -3.39155600    0.83505200   -5.93050200
 H                 -3.48015400   -1.65200700   -5.94955800
 C                  0.32200500    2.75805200   -3.14945500
 C                  1.25759300    3.49633200   -3.88737200
 C                 -0.79363500    3.42570500   -2.61863700
 C                  1.06822700    4.86328800   -4.10722800
 H                  2.13300400    3.00589300   -4.29861500
 C                 -0.99204800    4.78408400   -2.85333300
 H                 -1.50394600    2.88072700   -2.00591600
 C                 -0.06069600    5.50880600   -3.60069400
 H                  1.80304400    5.42095900   -4.68144700
 H                 -1.86317500    5.27853600   -2.43390100
 H                 -0.20826000    6.57047900   -3.77652800
 C                  1.98753700    0.48810100   -3.71240800
 C                  3.15131800    0.12519400   -3.02555300
 C                  2.00475200    0.49119800   -5.11624800
 C                  4.32027400   -0.19818800   -3.71742300
 H                  3.13887900    0.07326100   -1.94585800
 C                  3.16823900    0.16490800   -5.81087100
 H                  1.10336400    0.75120200   -5.66285500
 C                  4.33217300   -0.17384800   -5.11227800
 H                  5.21312500   -0.47605700   -3.16460500
 H                  3.16945600    0.17392400   -6.89721800
 H                  5.23841200   -0.42634700   -5.65528400
 P                  1.50867500   -4.00615300   -0.19563000
 C                  0.11393200   -5.10740000    0.30529400
 C                 -1.10219500   -4.49061800    0.64486300
 C                  0.20722500   -6.50582000    0.36036700
 C                 -2.20366500   -5.26255700    1.01627100
 H                 -1.16987400   -3.40824400    0.62133100
 C                 -0.89454600   -7.27412600    0.74042900
 H                  1.14175700   -6.99585800    0.10569300
 C                 -2.10349900   -6.65477900    1.06607500
 H                 -3.13840600   -4.77224900    1.27550200
 H                 -0.80896400   -8.35686200    0.78032500
 H                 -2.96018400   -7.25446000    1.36153600
 C                  2.97467400   -5.11408100    0.00929300
 C                  3.46210100   -5.97893400   -0.98173700
 C                  3.65309900   -5.04837700    1.23726500
 C                  4.59453600   -6.76113100   -0.74787300
 H                  2.95505400   -6.03751200   -1.93963700
 C                  4.78033100   -5.83529500    1.47559800
 H                  3.29328800   -4.37318800    2.01054200
 C                  5.25535600   -6.69288100    0.48065200
 H                  4.96036600   -7.42600000   -1.52575400
 H                  5.29129600   -5.77355700    2.43247800
 H                  6.13771200   -7.30070400    0.65988300
 C                  1.35015000   -3.99191900   -2.03309700
 C                  2.25451200   -3.18946800   -2.74712700
 C                  0.38606800   -4.71735100   -2.74587000
 C                  2.21091700   -3.12677400   -4.13846000
 H                  2.99495900   -2.60442600   -2.20893600
 C                  0.34063400   -4.65372400   -4.14062200
 H                 -0.32519300   -5.33817900   -2.21163200
 C                  1.25187500   -3.86090100   -4.83976300
 H                  2.91068700   -2.49070100   -4.66958900
 H                 -0.40991300   -5.22548900   -4.68013800
 H                  1.20753900   -3.80475100   -5.92366900

 93
5a
 C                 11.25197200   -3.01187900    6.47476000
 C                 11.32078100   -4.25980600    7.12826800
 C                 10.97171900   -4.38837900    8.60567300
 H                 10.33736500   -3.54048300    8.87663600
 C                 12.24329800   -4.28876400    9.46853300
 H                 12.92871300   -5.11467700    9.24277200
 H                 11.99010500   -4.33599700   10.53496900
 H                 12.77673400   -3.35444900    9.27470000
 C                 10.18685000   -5.66700200    8.93356300
 H                  9.29644600   -5.76294100    8.30169500
 H                  9.86239600   -5.65123200    9.98032500
 H                 10.79490500   -6.56813300    8.79475100
 C                 11.76936500   -5.36955200    6.40380800
 H                 11.82944700   -6.33885000    6.88992600
 C                 12.14601300   -5.24928100    5.06837200
 H                 12.48641200   -6.12196300    4.51706000
 C                 12.09842800   -4.00368800    4.44498600
 H                 12.41288400   -3.91464000    3.40970500
 C                 11.66835500   -2.86558100    5.13417300
 C                 11.65118000   -1.50024500    4.46122100
 H                 11.74676000   -0.76160200    5.26073700
 C                 12.83245300   -1.29018200    3.50565800
 H                 13.78043600   -1.50064600    4.00753500
 H                 12.85723500   -0.25002800    3.16622500
 H                 12.75854900   -1.92720200    2.61602900
 C                 10.32278500   -1.23108100    3.73349500
 H                 10.15786300   -1.96928100    2.93895300
 H                 10.33279600   -0.23415100    3.27736900
 H                  9.46957200   -1.27385500    4.41625100
 C                  8.53276300   -2.64346300    6.70431800
 H                  8.46042400   -3.56820100    7.28900800
 H                  8.84879700   -2.92850400    5.69927700
 H                  7.53546200   -2.20018900    6.65484200
 C                  9.51003700   -1.68448800    7.36214600
 C                  8.93159500   -0.67781000    8.15456900
 H                  7.85089900   -0.61187500    8.12748800
 C                  9.58292200    0.16382400    9.07457800
 C                  8.71264200    1.04006600    9.95091800
 H                  7.65973200    0.95011100    9.67743400
 H                  9.00501400    2.09331600    9.86185000
 H                  8.81494600    0.76855900   11.00877300
 C                 11.47950800    0.91916300   10.31401300
 H                 11.08259800    0.57052500   11.28096300
 H                 11.26542200    1.99580200   10.27073500
 C                 12.97632900    0.74431500   10.34303100
 C                 13.76286800    1.43368200   11.26678700
 H                 13.29324300    2.12767800   11.95556000
 C                 15.13694600    1.23399500   11.27276000
 H                 15.76728600    1.76848300   11.97643400
 C                 15.69122900    0.33860300   10.35601800
 H                 16.75810600    0.14674100   10.32601800
 C                 14.84765600   -0.30660900    9.46369200
 H                 15.22047100   -1.01602900    8.73629000
 Cu                12.19671400   -0.71150300    8.01040400
 N                 13.63319200   -1.51940000    6.97770800
 N                 10.82279400   -1.86422400    7.20474600
 N                 10.89929300    0.18798900    9.20642400
 N                 13.51524600   -0.10930400    9.45413700
 O                 14.21408700   -2.52074400    7.38006500
 P                 12.56700600    1.66479800    6.66995800
 C                 13.76631200    1.70132100    5.27815600
 C                 14.93759400    0.93932800    5.42506500
 C                 13.55250900    2.38793700    4.07492700
 C                 15.88748800    0.89482400    4.40498100
 H                 15.08431200    0.35334000    6.32588400
 C                 14.49707300    2.32881000    3.04920500
 H                 12.64469200    2.96319600    3.93127800
 C                 15.66939000    1.58821500    3.21320200
 H                 16.78924600    0.30304800    4.53501500
 H                 14.31615700    2.86399000    2.12103400
 H                 16.40335400    1.54435400    2.41358300
 C                 11.05662400    2.45579000    6.00029500
 C                 10.96957500    3.81739700    5.66475300
 C                  9.93690000    1.63567400    5.80900300
 C                  9.78939300    4.34050400    5.13910600
 H                 11.82362500    4.46835700    5.82495700
 C                  8.75491900    2.15977800    5.28234600
 H                  9.98455800    0.59115300    6.08889000
 C                  8.68014900    3.51100000    4.94451600
 H                  9.73294500    5.39449900    4.88211100
 H                  7.89454300    1.51105000    5.14537400
 H                  7.76072300    3.92142000    4.53670300
 C                 13.22131000    2.94020600    7.82596900
 C                 12.33627600    3.70177600    8.60670900
 C                 14.59871200    3.07445800    8.05320400
 C                 12.81616300    4.57524200    9.58229700
 H                 11.26632100    3.61783600    8.44493900
 C                 15.07712300    3.94782400    9.02913600
 H                 15.30434500    2.49871400    7.46406700
 C                 14.18957300    4.70083900    9.79910000
 H                 12.11433400    5.15929700   10.17129600
 H                 16.14802800    4.03679600    9.18860800
 H                 14.56397300    5.37983000   10.55965100

 93
6a
 C                 11.91428500   -2.24238800    6.16506400
 C                 11.48783700   -3.58966900    6.28307100
 C                 10.27415400   -3.94757300    7.12902700
 H                 10.16597000   -3.15861500    7.87684800
 C                 10.42858500   -5.27720000    7.88062800
 H                 10.40209200   -6.13557500    7.19916300
 H                  9.60609600   -5.39471000    8.59288700
 H                 11.36771900   -5.31506400    8.43972700
 C                  8.97696500   -3.96109300    6.30144900
 H                  8.78146900   -2.99145500    5.83781200
 H                  8.12267700   -4.20724100    6.94349400
 H                  9.03267700   -4.71351300    5.50528300
 C                 12.21341300   -4.58619300    5.62375800
 H                 11.89398600   -5.62032900    5.70451900
 C                 13.35178100   -4.27749700    4.88194600
 H                 13.90759100   -5.06478200    4.37993200
 C                 13.77307200   -2.95428900    4.79104100
 H                 14.66105400   -2.71580900    4.21246100
 C                 13.07078000   -1.91903400    5.42041900
 C                 13.54685100   -0.48338500    5.25013100
 H                 12.96072500    0.14080000    5.93016900
 C                 15.03188700   -0.31239200    5.61208000
 H                 15.24647600   -0.69004400    6.61348200
 H                 15.30562900    0.74884800    5.57798800
 H                 15.67845900   -0.83955300    4.90052600
 C                 13.30814200    0.01038800    3.81048600
 H                 13.91159300   -0.56657400    3.09921800
 H                 13.59367500    1.06467400    3.71475000
 H                 12.26097100   -0.08814300    3.51334200
 C                  9.87927900   -0.80946800    4.81955700
 H                  8.79929400   -0.86701500    4.65741200
 H                 10.34627700   -1.70718600    4.41504000
 H                 10.24545400    0.05084400    4.24839100
 C                 10.18464100   -0.60390300    6.29509100
 C                  9.34101500    0.31890400    6.94376700
 H                  8.59128900    0.77439500    6.30722400
 C                  9.32075600    0.72765300    8.28953600
 C                  8.27099300    1.76304800    8.65261300
 H                  7.71835400    2.07843900    7.76581800
 H                  8.74375700    2.64351700    9.09875500
 H                  7.54715100    1.36761100    9.37528500
 C                 10.08006700    0.75629600   10.57397600
 H                 10.24507000   -0.07157600   11.27005300
 H                  9.09209400    1.16328500   10.82046400
 C                 11.12630900    1.82301400   10.85013300
 C                 11.79567200    1.85639200   12.07666400
 H                 11.58365200    1.10812200   12.83135400
 C                 12.74687700    2.84796900   12.30214300
 H                 13.29000300    2.88229800   13.24209600
 C                 12.99797300    3.77854000   11.29501000
 H                 13.73483400    4.56550200   11.41953300
 C                 12.27565100    3.66926000   10.10653600
 H                 12.44114000    4.37736100    9.29658100
 Cu                11.69260400   -0.84674200    8.75656800
 N                 13.50177200   -0.40730400    8.58899900
 N                 11.19514700   -1.23995100    6.87950900
 N                 10.14706700    0.24643000    9.21346200
 N                 11.36082000    2.71845600    9.87755100
 O                 14.55739400   -0.88941500    8.89247300
 P                 11.97362900   -2.36831400   10.43057300
 C                 12.40707200   -1.65359500   12.05930400
 C                 11.55032300   -1.71451700   13.16537100
 C                 13.64656000   -1.00416900   12.18352100
 C                 11.92928200   -1.13832000   14.38040000
 H                 10.59132900   -2.21468400   13.08226900
 C                 14.02508200   -0.44189400   13.40012400
 H                 14.31426500   -0.94753300   11.32950400
 C                 13.16761900   -0.50581600   14.50197300
 H                 11.25778800   -1.19204400   15.23239100
 H                 14.98744900    0.05380800   13.48650700
 H                 13.46285800   -0.06348100   15.44884300
 C                 13.30511200   -3.59489000   10.17444400
 C                 13.93925700   -4.24707700   11.24334800
 C                 13.69171100   -3.89649100    8.86232200
 C                 14.92291100   -5.20403900   10.99700300
 H                 13.67158300   -4.00093400   12.26598400
 C                 14.67283900   -4.85693600    8.61741000
 H                 13.22849900   -3.38136300    8.03102100
 C                 15.28835700   -5.51354100    9.68382200
 H                 15.40572900   -5.70658000   11.83010500
 H                 14.95333700   -5.07993300    7.59254600
 H                 16.05664600   -6.25793700    9.49553400
 C                 10.45870800   -3.34243700   10.75567000
 C                  9.22772000   -2.81503900   10.33845900
 C                 10.49126900   -4.58745400   11.39914200
 C                  8.04757500   -3.52444700   10.56351700
 H                  9.19986500   -1.85924400    9.82329900
 C                  9.31027600   -5.29316700   11.62338700
 H                 11.43891400   -5.01286100   11.71189800
 C                  8.08675800   -4.76386300   11.20474700
 H                  7.09993400   -3.11074000   10.23129800
 H                  9.34575500   -6.25936700   12.11809700
 H                  7.16839800   -5.31831400   11.37455800

 91
[LCuIPPh3]
 C                  2.71961000   -1.25731600    0.09740200
 C                  3.72654300   -0.44691200   -0.47483900
 C                  3.63675900   -0.05105200   -1.94386900
 H                  3.24485800   -0.91658800   -2.49069400
 C                  2.62153800    1.08931700   -2.13159300
 H                  2.48678100    1.32577000   -3.19378700
 H                  2.94276000    1.99488500   -1.60649300
 H                  1.65596100    0.78719200   -1.71805700
 C                  4.98571000    0.31488000   -2.57315200
 H                  4.86434000    0.46328700   -3.65183800
 H                  5.73177300   -0.47279300   -2.41838200
 H                  5.38711000    1.24757400   -2.16005800
 C                  4.76960800   -0.00276000    0.34290400
 H                  5.54989300    0.62414500   -0.07581500
 C                  4.82434100   -0.34630000    1.69249000
 H                  5.64260600    0.00996500    2.31251700
 C                  3.83027600   -1.15351500    2.24312400
 H                  3.88528000   -1.42305300    3.29303600
 C                  2.77162200   -1.62765000    1.46109200
 C                  1.65998500   -2.48293500    2.05785900
 H                  1.32856800   -3.17869900    1.27871800
 C                  2.09742800   -3.32010300    3.26516000
 H                  1.28915500   -3.99870300    3.55961100
 H                  2.32745700   -2.69336600    4.13449800
 H                  2.98425100   -3.92247800    3.03821600
 C                  0.45108900   -1.60046000    2.41096700
 H                 -0.39440600   -2.19916600    2.76906600
 H                  0.12746900   -1.05133900    1.52234600
 H                  0.70850700   -0.86823200    3.18454500
 C                  2.88947700   -3.64123300   -1.30801400
 H                  3.76465300   -3.07233700   -1.63960300
 H                  2.79242800   -4.52975100   -1.93502600
 H                  3.09583500   -3.96163600   -0.28038800
 C                  1.63418200   -2.79101700   -1.36102900
 C                  0.55733500   -3.29109500   -2.11702000
 H                  0.74013600   -4.23889900   -2.60878300
 C                 -0.74707400   -2.77327900   -2.26663000
 C                 -1.72419000   -3.65147200   -3.03091100
 H                 -2.58322200   -3.92226800   -2.40634500
 H                 -1.24129400   -4.57317300   -3.36006400
 H                 -2.11697200   -3.13974500   -3.91731300
 C                 -2.54505700   -1.24962900   -1.82612600
 H                 -3.04638000   -1.61411100   -2.73199100
 H                 -2.62750200   -0.15908700   -1.86062800
 C                 -3.34258800   -1.72605900   -0.62192500
 C                 -2.78859300   -2.54050800    0.37053100
 H                 -1.76080200   -2.87253300    0.28835100
 C                 -3.57797000   -2.90685000    1.45949900
 H                 -3.16811100   -3.53254200    2.24730400
 C                 -4.89436900   -2.45581200    1.52148700
 H                 -5.54492600   -2.71252100    2.35116700
 C                 -5.36114400   -1.65434400    0.47877300
 H                 -6.38457500   -1.28270000    0.48861900
 C                 -1.45093000    2.38656700   -1.14144400
 C                 -1.27077000    2.07025500   -2.49523900
 H                 -0.63317600    1.23067700   -2.75925900
 C                 -1.92915300    2.79868600   -3.48556900
 H                 -1.78524900    2.54292800   -4.53120000
 C                 -2.78112900    3.84581400   -3.12864800
 H                 -3.30023300    4.41053400   -3.89758700
 C                 -2.97432600    4.16073900   -1.78087400
 H                 -3.64228500    4.97039400   -1.50146100
 C                 -2.31116500    3.43633300   -0.79043400
 H                 -2.46575100    3.68044300    0.25601500
 C                 -1.57834400    1.37372500    1.56517500
 C                 -2.91938000    0.98916300    1.41316500
 H                 -3.32495200    0.80444500    0.42484200
 C                 -3.74341000    0.84636900    2.52748400
 H                 -4.77785000    0.54742900    2.39256100
 C                 -3.23748300    1.07710700    3.80906700
 H                 -3.87860800    0.96032600    4.67806300
 C                 -1.90516700    1.46080300    3.96693000
 H                 -1.50516600    1.64788400    4.95953000
 C                 -1.07909400    1.61146700    2.85168800
 H                 -0.04654700    1.91446200    2.98626500
 C                  0.87363900    2.53034800    0.54900300
 C                  0.93891600    3.87291000    0.15416900
 H                  0.14072000    4.30489900   -0.43904900
 C                  2.03544500    4.66040800    0.50907900
 H                  2.07777700    5.69779300    0.18895500
 C                  3.07231600    4.11932300    1.27145300
 H                  3.92528200    4.73362100    1.54569000
 C                  3.01366100    2.78229000    1.66965300
 H                  3.82161800    2.34223000    2.24473600
 C                  1.92837200    1.98951800    1.30053800
 H                  1.91830900    0.94065800    1.57687500
 N                  1.59708400   -1.64245800   -0.68460200
 N                 -1.13662500   -1.60244600   -1.76503200
 N                 -4.61367700   -1.28882900   -0.56964300
 P                 -0.50286900    1.40768200    0.08075200
 Cu                 0.03904900   -0.51483900   -0.68167700

 94
TS-1a
 C                 -2.56590200    0.36455700   -0.42415300
 C                 -2.80963200   -0.25946900    0.81897600
 C                 -1.77343800   -0.17587100    1.93191900
 H                 -1.16567500    0.71473200    1.74455800
 C                 -0.82362600   -1.38394200    1.90143100
 H                 -1.37120700   -2.30538600    2.11768600
 H                 -0.02618700   -1.26954800    2.64579500
 H                 -0.36476900   -1.49621500    0.91648300
 C                 -2.39901400   -0.01718800    3.32496400
 H                 -3.10077300    0.82384800    3.35453600
 H                 -1.61566200    0.16404600    4.06976900
 H                 -2.94001700   -0.91873100    3.63413600
 C                 -4.00423200   -0.96118800    0.99453100
 H                 -4.19564700   -1.47162000    1.93345500
 C                 -4.95120000   -1.03142200   -0.02602100
 H                 -5.86836300   -1.59533200    0.12061900
 C                 -4.72363900   -0.36283300   -1.22575300
 H                 -5.47844100   -0.39454400   -2.00758200
 C                 -3.53595600    0.34411500   -1.44967400
 C                 -3.34234400    1.09801000   -2.76017400
 H                 -2.36644700    1.58961100   -2.72039300
 C                 -3.34248600    0.17319300   -3.98827000
 H                 -4.31035600   -0.32820200   -4.10283200
 H                 -2.57053200   -0.59407700   -3.91385500
 H                 -3.16668900    0.75894400   -4.89879400
 C                 -4.41552400    2.18920700   -2.93653400
 H                 -4.21632700    2.77794000   -3.83962300
 H                 -4.44823700    2.87644300   -2.08487700
 H                 -5.41259700    1.74554000   -3.04116500
 C                 -2.18370500    3.06943400    0.09860300
 H                 -3.07989300    3.03468400   -0.52555400
 H                 -1.87354600    4.11049300    0.20676000
 H                 -2.47301100    2.68650700    1.08374300
 C                 -1.07043000    2.22416400   -0.48747100
 C                  0.13745500    2.88424400   -0.77649400
 H                  0.15058000    3.95123000   -0.59182900
 C                  1.34459200    2.32158000   -1.22752500
 C                  2.52780000    3.25321600   -1.39132200
 H                  2.99150400    3.13444800   -2.37695900
 H                  3.30172300    3.04212600   -0.64274100
 H                  2.22402700    4.29509300   -1.27436700
 C                  2.77855000    0.46479800   -1.78184200
 H                  3.58377000    0.92899700   -1.19781600
 H                  3.04685400    0.60673800   -2.84105900
 C                  2.78145200   -1.01791400   -1.48114200
 C                  3.93847800   -1.79210100   -1.55827100
 H                  4.87561200   -1.33012500   -1.85192700
 C                  3.86881800   -3.14963800   -1.25798900
 H                  4.75822600   -3.76910200   -1.31865600
 C                  2.64492600   -3.70235100   -0.87555600
 H                  2.53724200   -4.75491600   -0.64401800
 C                  1.53738000   -2.87111900   -0.82197800
 H                  0.55923100   -3.24083000   -0.54794000
 Cu                 0.08396000   -0.31985900   -1.32630000
 N                 -1.27681900    0.92064200   -0.67342900
 N                  1.47281300    1.02605300   -1.48207000
 N                  1.60263500   -1.56255400   -1.12413800
 N                 -1.13365800   -1.61569900   -2.15173000
 O                 -0.70725900   -2.17161600   -3.18394500
 O                 -1.75079300   -2.57272700   -1.19308200
 P                 -1.82241800   -4.26937200   -1.56076700
 C                 -0.53242100   -5.45407300   -1.79013800
 C                  0.23656700   -5.40347200   -2.99875700
 C                 -0.05089900   -6.30817600   -0.74866600
 C                  1.36568400   -6.18579600   -3.15915000
 H                 -0.06913000   -4.72818500   -3.79072900
 C                  1.08996300   -7.07615900   -0.92932200
 H                 -0.60700200   -6.39801200    0.17702000
 C                  1.81672900   -7.03329000   -2.13046800
 H                  1.91606200   -6.13262200   -4.09547600
 H                  1.41001600   -7.73755900   -0.12730700
 H                  2.70925400   -7.63709000   -2.26054300
 C                 -2.77233500   -4.67773800   -0.07535100
 C                 -4.15251900   -4.91633700   -0.16036200
 C                 -2.15767200   -4.67451100    1.18877700
 C                 -4.89953900   -5.14850400    0.99395300
 H                 -4.64371900   -4.91053200   -1.12695000
 C                 -2.90579100   -4.91893400    2.33837900
 H                 -1.09776000   -4.46315200    1.27696000
 C                 -4.28049100   -5.15165200    2.24558200
 H                 -5.96774000   -5.32779600    0.91371200
 H                 -2.41664100   -4.91256300    3.30807800
 H                 -4.86446100   -5.33187400    3.14321600
 C                 -2.90564900   -4.31583100   -3.00063000
 C                 -3.82162100   -3.26932600   -3.20166200
 C                 -2.92755500   -5.42494500   -3.86194700
 C                 -4.73909400   -3.33511400   -4.24858600
 H                 -3.81151800   -2.41496900   -2.53618400
 C                 -3.83416800   -5.47385800   -4.91856700
 H                 -2.23442100   -6.24352600   -3.70373900
 C                 -4.74557600   -4.43133200   -5.11340800
 H                 -5.44599100   -2.52301900   -4.39299300
 H                 -3.83582900   -6.33143300   -5.58514700
 H                 -5.45755900   -4.47630800   -5.93244400

 94
TS-1b
 C                  1.25307800    2.95791600   -0.00702700
 C                  1.16355200    1.59456900   -0.36017500
 C                  0.78800200    0.55087600    0.68464800
 H                  1.26508900    0.87989700    1.61203000
 C                  1.32476800   -0.84691300    0.35496300
 H                  0.81044100   -1.28566800   -0.50890000
 H                  1.16292300   -1.51797300    1.20459100
 H                  2.39784500   -0.82287000    0.15359500
 C                 -0.72770100    0.46567600    0.94532500
 H                 -1.12104800    1.37965400    1.39393800
 H                 -0.94286800   -0.35881200    1.63623700
 H                 -1.27523500    0.27077900    0.01498600
 C                  1.46653800    1.23368300   -1.67703600
 H                  1.40219300    0.19297900   -1.97625700
 C                  1.86909800    2.18578700   -2.61216500
 H                  2.10059300    1.88388100   -3.63028100
 C                  1.98928400    3.52107400   -2.23579400
 H                  2.32051100    4.25297900   -2.96575700
 C                  1.68660400    3.92919600   -0.93239600
 C                  1.86577800    5.37825400   -0.49831500
 H                  1.14987000    5.57592600    0.30526800
 C                  3.27252300    5.58088100    0.09452800
 H                  3.45889800    4.86687000    0.90082200
 H                  3.38729200    6.59847000    0.48757600
 H                  4.03974700    5.42071700   -0.67272300
 C                  1.59077900    6.39676400   -1.61214700
 H                  2.34370000    6.34832000   -2.40706200
 H                  1.61543900    7.41323400   -1.20347000
 H                  0.60751700    6.23598700   -2.06876200
 C                 -1.30098300    3.85632900    0.33561300
 H                 -1.27001300    2.95330400   -0.27601500
 H                 -1.03552700    4.69360000   -0.32077000
 H                 -2.32251500    4.01397200    0.68840700
 C                 -0.33500800    3.79443300    1.50665500
 C                 -0.83256600    4.27007800    2.72984200
 H                 -1.88398500    4.52681800    2.75499500
 C                 -0.09153800    4.55874100    3.88273200
 C                 -0.83409300    5.19394200    5.03907200
 H                 -1.89359600    5.31112700    4.80505600
 H                 -0.42544100    6.18175300    5.28249700
 H                 -0.74659700    4.57666000    5.94068800
 C                  1.90921400    4.82830500    5.13941100
 H                  1.43570200    4.50957300    6.07573300
 H                  1.91954000    5.93021000    5.16032600
 C                  3.32997100    4.34805600    5.15310100
 C                  4.16038000    4.57683500    6.25006300
 H                  3.77079000    5.11131400    7.11053800
 C                  5.46485500    4.09674700    6.22893600
 H                  6.12185700    4.24997200    7.07945600
 C                  5.90693700    3.40730700    5.09931000
 H                  6.90585100    2.99193700    5.03980800
 C                  5.02725100    3.22750900    4.04156900
 H                  5.30692800    2.67359300    3.15050100
 Cu                 2.31166100    3.33670700    2.70559200
 N                  4.45363100    1.64188200    1.65687400
 N                  0.91466800    3.36372500    1.32166300
 N                  1.21347600    4.32963700    3.97179900
 N                  3.76044100    3.68095000    4.06543100
 O                  3.45231300    2.41781300    1.42720900
 O                  3.96179400    0.33823500    1.98394600
 P                  3.55981200   -0.13964500    3.66394700
 C                  2.26300700    0.43768400    4.74246300
 C                  0.91056700    0.23869500    4.33442300
 C                  2.48939200    1.31678100    5.83721500
 C                 -0.13929200    0.83320600    5.01734900
 H                  0.69658700   -0.39426100    3.48041200
 C                  1.42472200    1.87974800    6.52701600
 H                  3.50039300    1.54445500    6.15097300
 C                  0.10119300    1.65065100    6.13072100
 H                 -1.15746200    0.65540600    4.68208000
 H                  1.63225300    2.51034500    7.38777500
 H                 -0.72390800    2.10180600    6.67264200
 C                  5.15200500   -0.08519600    4.51733100
 C                  5.26042600   -0.28553200    5.90520000
 C                  6.32256300    0.11414600    3.76359300
 C                  6.50351000   -0.23257700    6.52973100
 H                  4.37396100   -0.48948200    6.49540200
 C                  7.56601900    0.15156000    4.39440100
 H                  6.25169400    0.25337500    2.69216700
 C                  7.66116100   -0.00841800    5.77770400
 H                  6.57084100   -0.38210000    7.60343500
 H                  8.46188300    0.31069300    3.80112100
 H                  8.63015600    0.02813800    6.26670900
 C                  3.19454800   -1.86461400    3.24275400
 C                  3.87338100   -2.48200000    2.17706400
 C                  2.31455800   -2.63129900    4.02453100
 C                  3.64995100   -3.82617700    1.88578400
 H                  4.55924100   -1.90095100    1.57343300
 C                  2.08532900   -3.97151300    3.71945700
 H                  1.80492500   -2.17873400    4.86746100
 C                  2.74985500   -4.57373000    2.64798900
 H                  4.17653200   -4.28865800    1.05587700
 H                  1.39209000   -4.54767700    4.32549700
 H                  2.57207800   -5.61924900    2.41377200

 94
TS-3a
 C                 -1.55945600   -0.27245100    1.23038400
 C                 -1.38722200   -1.08348500    2.37364400
 C                 -0.10491500   -1.00196200    3.19005400
 H                  0.33495900   -0.01421900    3.02703100
 C                  0.90687700   -2.03634000    2.66419600
 H                  0.53743800   -3.05577700    2.82711400
 H                  1.87345400   -1.93388500    3.17252400
 H                  1.06385900   -1.90679800    1.59104300
 C                 -0.32389400   -1.16122200    4.70033800
 H                 -1.06778600   -0.44789500    5.07309900
 H                  0.61581800   -0.98592200    5.23638800
 H                 -0.66423600   -2.16956600    4.96181400
 C                 -2.38592900   -2.00612200    2.69791700
 H                 -2.27022800   -2.63725500    3.57396400
 C                 -3.52841900   -2.12966900    1.91086200
 H                 -4.30073900   -2.84590100    2.17859900
 C                 -3.67054400   -1.34454300    0.76893800
 H                 -4.55367500   -1.46668600    0.15086800
 C                 -2.69082200   -0.41626700    0.39785200
 C                 -2.82901400    0.40682500   -0.87727100
 H                 -1.81651900    0.52323300   -1.27465800
 C                 -3.66482400   -0.29570800   -1.95339700
 H                 -4.72297600   -0.35545800   -1.67126000
 H                 -3.30227000   -1.31066200   -2.14124800
 H                 -3.60625000    0.26267600   -2.89082300
 C                 -3.39096200    1.81809500   -0.62823700
 H                 -3.50744400    2.34763100   -1.58185000
 H                 -2.73132100    2.41557100    0.00517200
 H                 -4.37553100    1.76839000   -0.14723200
 C                 -1.65252900    2.18931600    2.47692400
 H                 -2.63257500    1.82861800    2.15979600
 H                 -1.70658700    3.26658200    2.65023300
 H                 -1.43044000    1.70465500    3.43570900
 C                 -0.56224100    1.85879800    1.47155000
 C                  0.41618700    2.85313900    1.28221300
 H                  0.22646200    3.80248900    1.76815000
 C                  1.66470400    2.72512600    0.64777200
 C                  2.60080400    3.91410100    0.70808300
 H                  2.97572800    4.16321400   -0.28938000
 H                  3.46767900    3.70332600    1.34691600
 H                  2.09125900    4.79084200    1.11248000
 C                  3.38703000    1.45359500   -0.45109600
 H                  4.13773100    1.95621900    0.17086200
 H                  3.49036700    1.87746700   -1.46434500
 C                  3.73369300   -0.01661500   -0.52164600
 C                  5.04052000   -0.46224400   -0.72287200
 H                  5.84668300    0.25923300   -0.80819900
 C                  5.28496800   -1.82871900   -0.81607700
 H                  6.29462100   -2.19600600   -0.97108600
 C                  4.21284400   -2.71858200   -0.71038600
 H                  4.35827800   -3.79068800   -0.78114400
 C                  2.93896300   -2.20159500   -0.52076700
 H                  2.05779500   -2.83492300   -0.46934200
 Cu                 0.91474600    0.05080900   -0.29788900
 N                 -0.54469400    0.66292400    0.88309900
 N                  2.03804600    1.60823400    0.04592100
 N                  2.70763000   -0.88169800   -0.42448800
 N                 -0.05499600   -1.38423000   -1.23337500
 O                  0.58985900   -1.37965500   -2.50309000
 O                 -0.11198400   -2.54100200   -0.79340000
 P                  0.65706700    0.46628300   -3.11399500
 C                 -0.89139900    0.37233400   -4.09523800
 C                 -1.35719900   -0.88789300   -4.51107300
 C                 -1.57689100    1.51774000   -4.53068800
 C                 -2.47627900   -0.99529200   -5.33302100
 H                 -0.83739800   -1.77842000   -4.18196800
 C                 -2.70530600    1.40449000   -5.34409400
 H                 -1.23223000    2.50295600   -4.24435700
 C                 -3.15874400    0.14919800   -5.75031000
 H                 -2.81858600   -1.97809000   -5.64423000
 H                 -3.22364400    2.30343500   -5.66533300
 H                 -4.03422500    0.06330400   -6.38738300
 C                  0.91869100    2.31697300   -2.97264900
 C                  2.03887900    2.98696000   -3.48776100
 C                  0.01866200    3.03239200   -2.16383500
 C                  2.22066000    4.35059300   -3.24275700
 H                  2.76171600    2.45398200   -4.09516700
 C                  0.19144100    4.39395800   -1.93511000
 H                 -0.81488500    2.51599200   -1.69821900
 C                  1.29422400    5.06044000   -2.47724500
 H                  3.08639600    4.85863700   -3.65918800
 H                 -0.52111100    4.92818200   -1.31398800
 H                  1.43795900    6.12065700   -2.29026100
 C                  1.97821200    0.01244100   -4.29684600
 C                  3.09431400   -0.72583400   -3.88567600
 C                  1.90322200    0.45610500   -5.62534100
 C                  4.12604200   -1.00327600   -4.78282000
 H                  3.14743200   -1.09779700   -2.87351800
 C                  2.93220800    0.17301100   -6.52284300
 H                  1.03904900    1.02339200   -5.95724800
 C                  4.04861200   -0.55383300   -6.10181000
 H                  4.98624400   -1.57579800   -4.44792600
 H                  2.86148100    0.51847500   -7.55017800
 H                  4.85055600   -0.77280100   -6.80094300

 128
TS-4a
 C                 -1.92357200    0.51957900    1.60821700
 C                 -1.81353700    0.15648600    2.96685700
 C                 -0.77945400    0.79441800    3.88633900
 H                 -0.32475900    1.63080400    3.34881300
 C                  0.35072800   -0.19154200    4.23116200
 H                 -0.04311100   -1.05926300    4.77488700
 H                  1.09937100    0.29442700    4.86930000
 H                  0.83338800   -0.55930000    3.32341700
 C                 -1.41337900    1.35382500    5.17162200
 H                 -2.23907900    2.03940300    4.95211100
 H                 -0.66447100    1.89823000    5.75863300
 H                 -1.80856200    0.55174800    5.80561900
 C                 -2.67209600   -0.82743600    3.46998100
 H                 -2.59194000   -1.12290400    4.51256500
 C                 -3.62261600   -1.43447000    2.65606300
 H                 -4.28329200   -2.19675900    3.06034700
 C                 -3.71999400   -1.06716000    1.31505200
 H                 -4.46157000   -1.55055200    0.68842000
 C                 -2.87157300   -0.10312500    0.76189000
 C                 -2.96124900    0.26960000   -0.71432400
 H                 -1.93163700    0.39901200   -1.06584500
 C                 -3.61778400   -0.80726200   -1.58701200
 H                 -4.68069300   -0.92839600   -1.34508600
 H                 -3.13217900   -1.78041400   -1.48263800
 H                 -3.55073000   -0.51628200   -2.63745100
 C                 -3.70407800    1.59910700   -0.94672700
 H                 -3.76473000    1.80833800   -2.02138300
 H                 -3.20421200    2.44383800   -0.47019300
 H                 -4.72699600    1.54292900   -0.55468400
 C                 -2.55208300    3.18720500    1.98084900
 H                 -3.39721800    2.52131700    1.80025000
 H                 -2.84036700    4.20881900    1.72197500
 H                 -2.34568100    3.16115900    3.05663300
 C                 -1.31173400    2.76995400    1.20816900
 C                 -0.51605000    3.82686100    0.73469200
 H                 -0.91424800    4.82399300    0.87600800
 C                  0.75783500    3.74645500    0.14999400
 C                  1.42347400    5.04748400   -0.24641900
 H                  1.74065100    5.01416300   -1.29372500
 H                  2.31217400    5.24541600    0.36547500
 H                  0.73645000    5.88664600   -0.12491800
 C                  2.73065600    2.57340200   -0.55018300
 H                  3.33342900    3.41858600   -0.19904000
 H                  2.74829400    2.62248000   -1.65274400
 C                  3.40746200    1.29619200   -0.12018300
 C                  4.78807800    1.11859800   -0.20022500
 H                  5.41289400    1.92941500   -0.56037500
 C                  5.33844100   -0.10450600    0.17613500
 H                  6.41063100   -0.26389500    0.11422100
 C                  4.49501700   -1.11277600    0.64542000
 H                  4.87325000   -2.07797300    0.96172500
 C                  3.13041900   -0.85956200    0.70229000
 H                  2.42512600   -1.59060500    1.07648100
 Cu                 0.63572500    0.79096200    0.19493100
 N                 -1.02271500    1.47681300    1.05502000
 N                  1.37193500    2.59117300   -0.04808500
 N                  2.59741500    0.31165100    0.31409500
 N                  0.04091100   -1.09406400    0.29529700
 O                  0.43529400   -1.81401800   -0.89400400
 O                  0.37713100   -1.70725400    1.34516400
 P                  0.45427600    0.84047000   -2.82958200
 C                 -0.90823300    0.09002300   -3.82543800
 C                 -0.97707900   -1.31285500   -3.84862600
 C                 -1.85124500    0.82714000   -4.55329500
 C                 -1.95295700   -1.96104400   -4.60191300
 H                 -0.26682600   -1.89288500   -3.27393000
 C                 -2.83897300    0.17392600   -5.29581400
 H                 -1.81519600    1.91099200   -4.54919200
 C                 -2.88944400   -1.22034900   -5.32787100
 H                 -1.98204400   -3.04646600   -4.61303300
 H                 -3.56314700    0.75916900   -5.85619400
 H                 -3.65463100   -1.72575600   -5.91044200
 C                  0.27886400    2.63268800   -3.21338300
 C                  1.15126400    3.35940700   -4.03497500
 C                 -0.77422700    3.31290500   -2.58089900
 C                  0.96109800    4.72949700   -4.23400900
 H                  1.97842000    2.85796300   -4.52550000
 C                 -0.97600200    4.67411800   -2.79511300
 H                 -1.42872500    2.77595600   -1.90373200
 C                 -0.10743500    5.38835300   -3.62410500
 H                  1.64707900    5.27916600   -4.87278100
 H                 -1.79767800    5.17938100   -2.29598800
 H                 -0.25598100    6.45248300   -3.78386700
 C                  1.89831500    0.35443300   -3.87144100
 C                  3.10595300    0.03008800   -3.24272500
 C                  1.83601600    0.31299800   -5.27326300
 C                  4.23734000   -0.30264500   -3.99034800
 H                  3.15750000    0.01205600   -2.16273500
 C                  2.96204400   -0.02240800   -6.02339400
 H                  0.90191500    0.54455200   -5.77565600
 C                  4.16835900   -0.32587800   -5.38364300
 H                  5.16424500   -0.55057300   -3.48088700
 H                  2.90026700   -0.04843300   -7.10772500
 H                  5.04514300   -0.58574700   -5.96989700
 P                  1.05840200   -3.52111100   -0.58430500
 C                 -0.40019000   -4.37856100    0.05636800
 C                 -1.65840900   -3.75935500    0.01082500
 C                 -0.29854800   -5.68864800    0.55408700
 C                 -2.79199000   -4.43873900    0.45133100
 H                 -1.73874300   -2.74208700   -0.34645900
 C                 -1.43510400   -6.36056200    1.00089900
 H                  0.66875400   -6.17758400    0.59053700
 C                 -2.68578000   -5.73946000    0.94743200
 H                 -3.75654900   -3.94222800    0.41913300
 H                 -1.34387600   -7.37219800    1.38592200
 H                 -3.57077000   -6.26579400    1.29338000
 C                  2.48498600   -4.25027300    0.20993600
 C                  3.69967700   -4.51719900   -0.48061300
 C                  2.52076700   -4.26985100    1.63606300
 C                  4.86477900   -4.81096800    0.21582500
 H                  3.71372400   -4.51900300   -1.56488600
 C                  3.69287100   -4.56669800    2.31490400
 H                  1.61753900   -4.03922100    2.19207600
 C                  4.88180000   -4.83618700    1.61787800
 H                  5.77175500   -5.03538600   -0.34053900
 H                  3.68645400   -4.58637700    3.40190800
 H                  5.79730000   -5.06293300    2.15552600
 C                  1.18061500   -3.86614300   -2.35967500
 C                  2.15466700   -3.20769800   -3.12659800
 C                  0.26572300   -4.71647800   -2.99768900
 C                  2.21720400   -3.39978100   -4.50506900
 H                  2.84759700   -2.52444800   -2.65129300
 C                  0.32932000   -4.90443100   -4.37872100
 H                 -0.49913800   -5.22114700   -2.41739500
 C                  1.30167800   -4.24582600   -5.13459800
 H                  2.96448300   -2.86748500   -5.08377100
 H                 -0.38498800   -5.56323900   -4.86423800
 H                  1.34122600   -4.38640000   -6.21083000

 34
PPh3
 P                 -0.00356400   -0.00242500   -1.26640800
 C                 -1.64234600    0.20189800   -0.44119300
 C                 -2.54189500    1.11370600   -1.01634800
 H                 -2.25918900    1.65050200   -1.91874300
 C                 -3.79256800    1.33918700   -0.44218900
 H                 -4.47558100    2.05147700   -0.89643100
 C                 -4.16895200    0.64188700    0.70825600
 H                 -5.14588100    0.80994400    1.15245000
 C                 -3.28678200   -0.27592700    1.28141300
 H                 -3.57475600   -0.82243200    2.17528500
 C                 -2.03027400   -0.49332200    0.71288100
 H                 -1.34866600   -1.20344400    1.16946600
 C                  0.64360500   -1.52292500   -0.44335000
 C                  0.32480500   -2.75747500   -1.03086200
 H                 -0.26772000   -2.78148200   -1.94228700
 C                  0.75910100   -3.95249000   -0.45782500
 H                  0.50053200   -4.90007100   -0.92197300
 C                  1.53366700   -3.92878600    0.70432900
 H                  1.87970200   -4.85803200    1.14785400
 C                  1.86605800   -2.70592600    1.29046200
 H                  2.46952900   -2.68146100    2.19369500
 C                  1.42228400   -1.51028000    0.72264700
 H                  1.67976600   -0.56482000    1.18872400
 C                  0.99396000    1.31758000   -0.44715500
 C                  0.58729500    2.00504000    0.70512800
 H                 -0.36806900    1.77143200    1.16345400
 C                  1.40473700    2.98612600    1.26957900
 H                  1.07667300    3.51172500    2.16217000
 C                  2.64015600    3.28889900    0.69408500
 H                  3.27493500    4.05211600    1.13510300
 C                  3.05436300    2.61036400   -0.45458800
 H                  4.01233600    2.84386800   -0.91063100
 C                  2.23287400    1.63833200   -1.02465000
 H                  2.55532100    1.12196800   -1.92565300

 35
OPPh3
P                  0.00509500   -0.03168600    0.95129700
 C                 -0.03067600    1.66797100    0.30391200
 C                 -1.22317100    2.40491700    0.38625400
 H                 -2.12532300    1.93536700    0.76730600
 C                 -1.25759100    3.73402400   -0.03015700
 H                 -2.18464000    4.29614500    0.03174200
 C                 -0.10140600    4.33980700   -0.52959500
 H                 -0.12967000    5.37505200   -0.85679200
 C                  1.08878900    3.61506600   -0.60922000
 H                  1.98806700    4.08436300   -0.99699500
 C                  1.12602000    2.28357600   -0.19345800
 H                  2.05252600    1.72296400   -0.26063900
 C                  1.45865600   -0.82076300    0.18877700
 C                  2.50621700   -1.21517600    1.02956000
 H                  2.41478100   -1.05200700    2.09846600
 C                  3.64695700   -1.81469500    0.49303300
 H                  4.45686900   -2.11979500    1.14912200
 C                  3.74429000   -2.02183800   -0.88368700
 H                  4.63148600   -2.48882200   -1.30144400
 C                  2.69918400   -1.63202700   -1.72659700
 H                  2.77266900   -1.79634200   -2.79756800
 C                  1.55880500   -1.03456500   -1.19349500
 H                  0.74876600   -0.74004600   -1.85353100
 C                 -1.44942200   -0.85026700    0.22599000
 C                 -1.94198200   -0.53193400   -1.04803200
 H                 -1.49298600    0.27267800   -1.62198800
 C                 -3.02699400   -1.23291200   -1.57390800
 H                 -3.40636800   -0.98003100   -2.55954900
 C                 -3.62889700   -2.25082300   -0.83046500
 H                 -4.47573300   -2.79345200   -1.24041800
 C                 -3.14735800   -2.56611300    0.44207100
 H                 -3.61971000   -3.35189700    1.02417900
 C                 -2.06060000   -1.86897200    0.96940900
 H                 -1.68562300   -2.10025500    1.96145900
 O                  0.03629300   -0.13243400    2.45828200

 2
NO
 N                  0.58675200   -0.25121600    0.00710700
 O                 -0.57194500   -0.25121600    0.00710700
