102
R2B-PCO
 C                 -0.46233400    0.06336900    1.20032600
 C                 -1.74588700    0.45103500    1.68249500
 C                 -2.22178300   -0.08433700    2.87833200
 H                 -3.22938500    0.17085000    3.18741200
 C                 -1.40713400   -0.82562200    3.71198800
 H                 -1.78246500   -1.20315200    4.65662700
 C                 -0.07994400   -0.99027000    3.36728900
 H                  0.61366000   -1.43892400    4.06913300
 C                  0.40131400   -0.58500400    2.12142600
 C                 -2.57222600    1.59291500    1.17194000
 C                 -2.49993800    2.77905400    1.92378800
 C                 -3.27360000    3.87313900    1.55171500
 H                 -3.18820500    4.79004400    2.12766400
 C                 -4.13947600    3.82829300    0.46970800
 C                 -4.23486100    2.63288200   -0.23075400
 H                 -4.92479400    2.55682900   -1.06637600
 C                 -3.47621200    1.52014000    0.10688100
 C                 -1.61359600    2.91281700    3.12949900
 H                 -2.13180100    2.58131500    4.03457400
 H                 -1.32136800    3.95371500    3.27445300
 H                 -0.71100200    2.30879800    3.05130800
 C                 -4.93287600    5.03251200    0.05862400
 H                 -5.90871300    4.74891300   -0.34154200
 H                 -4.41101600    5.59426700   -0.72302500
 H                 -5.09170900    5.71120000    0.89880600
 C                 -3.61439300    0.27009500   -0.68230300
 H                 -3.59698800   -0.61560600   -0.04841400
 H                 -2.77793900    0.17728800   -1.37870500
 H                 -4.53263300    0.26466600   -1.26986700
 C                  1.88935100   -0.69397200    2.01868200
 C                  2.52829000   -1.93811700    2.18037700
 C                  3.87751900   -1.98134500    2.50564500
 H                  4.35238500   -2.95050200    2.62816400
 C                  4.62936300   -0.82736600    2.68561800
 C                  4.00507000    0.38696600    2.45358500
 H                  4.57774200    1.30514200    2.54698500
 C                  2.66242900    0.47801500    2.09792800
 C                  1.79382700   -3.22968100    1.98780600
 H                  2.49033000   -4.06913600    2.00183900
 H                  1.27261400   -3.23466000    1.03027700
 H                  1.04492000   -3.40218500    2.76337100
 C                  6.08385100   -0.89896000    3.03878700
 H                  6.29076900   -1.73282700    3.71294900
 H                  6.42311100    0.02136900    3.51778100
 H                  6.69494100   -1.04753900    2.14173400
 C                  2.09977500    1.83657400    1.82302200
 H                  1.09226400    1.95605900    2.21599300
 H                  2.05278300    2.00920700    0.74403800
 H                  2.73245200    2.61426900    2.25229600
 C                  0.46210300   -1.09699300   -1.08522600
 C                  2.49193400    0.14809700   -2.06637600
 C                  2.07001500    0.96471200   -3.12668100
 C                  1.72922000   -1.09202400   -1.73274700
 C                  2.30710100   -2.28578100   -2.15922800
 H                  3.27734000   -2.24624500   -2.64036400
 C                  2.75247700    2.14554300   -3.39647000
 H                  2.39438600    2.78273400   -4.19976000
 C                  1.66137300   -3.49634600   -2.00332500
 H                  2.13154800   -4.41882900   -2.32535600
 C                  3.86735500    2.52998300   -2.66570500
 C                  0.37159000   -3.50053300   -1.50626300
 H                 -0.20294700   -4.42042400   -1.48856800
 C                  4.35050200    1.64200300   -1.71313200
 H                  5.26983100    1.87545900   -1.18367100
 C                  3.70742000    0.44155000   -1.43244200
 C                 -0.25014000   -2.32680300   -1.08483100
 C                  0.96370900    0.54471500   -4.04801500
 H                  0.46473800    1.40825900   -4.48962800
 H                  0.21934900   -0.06975500   -3.54906700
 H                  1.37319700   -0.06116800   -4.86394600
 C                  4.53754800    3.84899300   -2.90744700
 H                  4.11823100    4.62201800   -2.25506500
 H                  4.40121400    4.18291700   -3.93804100
 H                  5.60903000    3.79612400   -2.70327400
 C                  4.38964300   -0.55918000   -0.55665200
 H                  4.90925800   -1.29833000   -1.17571600
 H                  3.69585300   -1.10494600    0.07710200
 H                  5.13602100   -0.07973600    0.07295100
 C                 -1.73377500   -2.47569200   -0.93471400
 C                 -2.34458000   -3.04103700    0.18971200
 C                 -3.71252900   -3.29683900    0.17324800
 H                 -4.17303700   -3.71369600    1.06418400
 C                 -4.49292900   -3.06089000   -0.94903900
 C                 -3.86185200   -2.55785600   -2.07811000
 H                 -4.44286400   -2.38083700   -2.97862700
 C                 -2.50650200   -2.25472500   -2.08862500
 C                 -1.54719300   -3.43203600    1.38849200
 H                 -0.85969800   -2.64331900    1.67546500
 H                 -0.94838800   -4.32437700    1.18181500
 H                 -2.19524900   -3.65085600    2.23767600
 C                 -5.97053300   -3.31167600   -0.93570700
 H                 -6.33194100   -3.61864600   -1.91941500
 H                 -6.51447600   -2.40290600   -0.65697600
 H                 -6.23806200   -4.08671100   -0.21490400
 C                 -1.90699600   -1.68259000   -3.33711500
 H                 -2.57186600   -1.83136500   -4.18899600
 H                 -0.93818900   -2.12781500   -3.56881900
 H                 -1.74936700   -0.60437700   -3.23119200
 B                 -0.08126500    0.18942000   -0.31802100
 P                 -0.33354900    1.73503900   -1.39943700
 C                 -0.27405100    2.90687700   -0.20337800
 O                 -0.12486800    3.81839100    0.48257700
102
R2B-CPO
 C                  0.20956400   -0.49264100   -1.29506500
 C                  1.46533500   -0.20999700   -1.87119400
 C                  1.92319700   -0.94485100   -2.95840400
 H                  2.86884200   -0.69331400   -3.42094100
 C                  1.15205500   -1.97207500   -3.47715500
 H                  1.51772000   -2.55950200   -4.31215400
 C                 -0.11646300   -2.19920400   -2.97280000
 H                 -0.75557200   -2.94907900   -3.42657400
 C                 -0.62561700   -1.43670100   -1.91801600
 C                  2.21721800    0.99348500   -1.39832000
 C                  1.54692600    2.32502600   -1.71015600
 C                  2.44054100    3.49146000   -1.76151100
 H                  1.96364800    4.44965900   -1.94862800
 C                  3.77041800    3.41815700   -1.60008100
 C                  4.38936000    2.12458400   -1.41881700
 H                  5.47181100    2.08605500   -1.33590600
 C                  3.69496200    0.97348600   -1.36704300
 C                  0.43618000    2.40894100   -2.72648200
 H                  0.87744300    2.50978100   -3.72311700
 H                 -0.18983200    3.28449100   -2.54471300
 H                 -0.19608600    1.52791500   -2.73756700
 C                  4.65105700    4.62700700   -1.63293300
 H                  5.41935400    4.53218100   -2.40707400
 H                  5.17467000    4.75150500   -0.67920900
 H                  4.07835500    5.53502800   -1.82704000
 C                  4.40187800   -0.33223900   -1.22186500
 H                  4.61010900   -0.79843400   -2.18914700
 H                  3.80608000   -1.03802900   -0.65015900
 H                  5.35629000   -0.19066600   -0.71448600
 C                 -2.09270500   -1.61060600   -1.67609800
 C                 -2.60314500   -2.65583400   -0.88799600
 C                 -3.96896300   -2.90287200   -0.87556200
 H                 -4.34347300   -3.71844900   -0.26373400
 C                 -4.86575200   -2.12832400   -1.60088800
 C                 -4.35002000   -1.10101700   -2.37258300
 H                 -5.02477300   -0.49554200   -2.97120200
 C                 -2.98194300   -0.84432400   -2.44613000
 C                 -1.70199700   -3.51884600   -0.06723600
 H                 -2.27886900   -4.23357200    0.52088400
 H                 -1.10321600   -2.91729900    0.61744000
 H                 -1.00809600   -4.07770400   -0.69813900
 C                 -6.34039900   -2.38757900   -1.52789800
 H                 -6.55902300   -3.45717600   -1.57075800
 H                 -6.87272700   -1.89721700   -2.34473300
 H                 -6.75672700   -2.01116200   -0.58759500
 C                 -2.51411100    0.20883700   -3.40956700
 H                 -1.49984900    0.01899500   -3.75873500
 H                 -2.53179900    1.20301100   -2.95776700
 H                 -3.17151300    0.24037300   -4.28052200
 C                 -0.28924500   -0.41859100    1.44468200
 C                 -2.27031800    1.03445500    2.02074900
 C                 -1.76041200    2.29032400    2.40359100
 C                 -1.43457900   -0.17631000    2.23896000
 C                 -1.75523800   -0.99522300    3.31557400
 H                 -2.64579400   -0.77853000    3.89524900
 C                 -2.51183000    3.43156000    2.15049100
 H                 -2.10502900    4.39839400    2.43173400
 C                 -0.93617200   -2.05569100    3.65872000
 H                 -1.19343000   -2.71012000    4.48403400
 C                 -3.76565700    3.36713700    1.55823800
 C                  0.25645000   -2.21932900    2.97986400
 H                  0.96316700   -2.97612600    3.30363300
 C                 -4.29454200    2.11092900    1.28185700
 H                 -5.29116500    2.03493500    0.85716400
 C                 -3.58030800    0.94713600    1.52175500
 C                  0.61799300   -1.39740700    1.90762900
 C                 -0.44422200    2.42169700    3.10580800
 H                 -0.41002900    3.35034800    3.67777500
 H                  0.39104100    2.44428300    2.39990000
 H                 -0.26841200    1.58471800    3.78158100
 C                 -4.52962900    4.61298400    1.22697900
 H                 -4.34989200    4.90898100    0.18833500
 H                 -4.22784200    5.44745000    1.86261500
 H                 -5.60535400    4.46420000    1.34154200
 C                 -4.19870300   -0.37938900    1.23074900
 H                 -4.50998300   -0.88182300    2.15162900
 H                 -3.49419000   -1.04155900    0.73371100
 H                 -5.07472200   -0.27104400    0.59239800
 C                  2.06334800   -1.56288900    1.53616500
 C                  2.53061900   -2.67541300    0.81867300
 C                  3.88992600   -2.96484100    0.80276700
 H                  4.22853900   -3.83602200    0.24931100
 C                  4.82020800   -2.17424800    1.46385000
 C                  4.34878100   -1.06874400    2.15356300
 H                  5.05112500   -0.43900000    2.69179500
 C                  2.99268400   -0.76002100    2.22019800
 C                  1.59252400   -3.58328900    0.09377200
 H                  1.00259400   -3.02756800   -0.63447900
 H                  0.89224700   -4.06139500    0.78172700
 H                  2.13928700   -4.36597200   -0.43373800
 C                  6.28423800   -2.48832000    1.39900800
 H                  6.83339400   -1.99695600    2.20423800
 H                  6.71439500   -2.14882500    0.45073500
 H                  6.46472700   -3.56358300    1.46815900
 C                  2.55983800    0.37604500    3.09649900
 H                  3.37666300    0.69202700    3.74692100
 H                  1.70775600    0.09622800    3.71836400
 H                  2.25532600    1.23788900    2.49880000
 B                 -0.11797900    0.35561300    0.04422700
 P                  1.32145300    1.77775500    0.10039700
 C                 -1.25697800    1.32795000   -0.32820300
 O                 -1.91589900    2.11081400   -0.82593600
102
R2B-OCP
 C                  0.35915600   -1.21319600   -1.15508900
 C                  1.57211300   -1.13088100   -1.88626000
 C                  2.09096000   -2.26688100   -2.50256300
 H                  3.00529900   -2.17579300   -3.07567600
 C                  1.45927000   -3.49175300   -2.40258600
 H                  1.89004500   -4.37142200   -2.86804700
 C                  0.23532600   -3.56595800   -1.76379500
 H                 -0.32832700   -4.49279200   -1.76771900
 C                 -0.34448500   -2.43913300   -1.18441100
 C                  2.33578300    0.14085600   -2.03477200
 C                  1.81709000    1.21713900   -2.77101000
 C                  2.49027300    2.43416400   -2.76481600
 H                  2.05446200    3.27093800   -3.30222500
 C                  3.69505700    2.60215300   -2.09919600
 C                  4.27109300    1.48142500   -1.51380100
 H                  5.25171700    1.56422900   -1.05448800
 C                  3.63021200    0.24946700   -1.49599100
 C                  0.61731500    1.07765500   -3.66186000
 H                  0.94500400    1.08514700   -4.70651000
 H                 -0.07679500    1.90981800   -3.53074200
 H                  0.08385400    0.14684600   -3.49094200
 C                  4.35439300    3.94559800   -2.02112300
 H                  5.43270400    3.85492200   -1.87564300
 H                  3.95464000    4.52084000   -1.17932500
 H                  4.17788500    4.53125200   -2.92579100
 C                  4.36983400   -0.94110100   -0.96996800
 H                  4.73043100   -1.56167100   -1.79562500
 H                  3.74985900   -1.57292200   -0.33691900
 H                  5.23965500   -0.62594000   -0.39751400
 C                 -1.80772100   -2.58212500   -0.90725900
 C                 -2.33183700   -3.15496700    0.25553000
 C                 -3.70320400   -3.37006700    0.35343500
 H                 -4.09830700   -3.79610900    1.27098800
 C                 -4.57041100   -3.07841600   -0.68970000
 C                 -4.02747400   -2.55986500   -1.85744900
 H                 -4.68171900   -2.33533500   -2.69485000
 C                 -2.66931200   -2.29794600   -1.98147500
 C                 -1.44072800   -3.58017500    1.37486600
 H                 -2.02167000   -3.88540800    2.24585200
 H                 -0.77655100   -2.77369400    1.67238900
 H                 -0.81160500   -4.42275600    1.07399500
 C                 -6.04843100   -3.28562500   -0.55054200
 H                 -6.27515400   -4.08551900    0.15699900
 H                 -6.50838700   -3.53494900   -1.50897700
 H                 -6.53370900   -2.37558100   -0.18203500
 C                 -2.15383000   -1.70094600   -3.25737500
 H                 -1.27884000   -2.23462100   -3.63403900
 H                 -1.84591600   -0.66234800   -3.10589700
 H                 -2.92587000   -1.70941700   -4.02769700
 C                 -0.40058700   -0.03504200    1.22336600
 C                 -2.41187300    1.58812300    1.29965100
 C                 -2.20259000    2.81264800    1.96062400
 C                 -1.61516700    0.42315500    1.79561200
 C                 -2.01443100   -0.07191400    3.03538600
 H                 -2.97354000    0.24397400    3.43020500
 C                 -2.96368400    3.91693200    1.60052100
 H                 -2.78816100    4.85809600    2.11405900
 C                 -1.17052400   -0.85892300    3.79817100
 H                 -1.48437200   -1.21308500    4.77387400
 C                 -3.91874500    3.86074500    0.59444200
 C                  0.11576300   -1.09381800    3.34961600
 H                  0.84218500   -1.56637700    4.00043300
 C                 -4.11610300    2.64412100   -0.03849800
 H                 -4.86683700    2.56351900   -0.81950100
 C                 -3.38603600    1.51074400    0.30256800
 C                  0.51141000   -0.71064200    2.06812000
 C                 -1.11950500    3.01777900    2.97969700
 H                 -1.43527500    3.73581700    3.73913600
 H                 -0.23375300    3.43368900    2.48792900
 H                 -0.81725300    2.09986800    3.48031300
 C                 -4.68237600    5.08420300    0.18628900
 H                 -4.10751100    5.67298800   -0.53610500
 H                 -4.88919300    5.73040800    1.04208500
 H                 -5.63230400    4.82380500   -0.28431500
 C                 -3.64284300    0.23683200   -0.42540800
 H                 -4.68132200    0.16789600   -0.75151600
 H                 -3.41360400   -0.63750200    0.18158900
 H                 -3.02312300    0.18313300   -1.32246500
 C                  1.97765100   -0.82522000    1.82187900
 C                  2.64592700   -2.05274900    2.00295900
 C                  4.01678100   -2.06175900    2.21122600
 H                  4.51609800   -3.01516700    2.35809500
 C                  4.76518300   -0.88993700    2.23052900
 C                  4.10927300    0.29646900    1.95138900
 H                  4.67769300    1.22048900    1.90963100
 C                  2.73582500    0.35530300    1.72560900
 C                  1.91799800   -3.36123100    1.92456600
 H                  1.40116000   -3.44636100    0.96634600
 H                  1.16435000   -3.47522200    2.70503300
 H                  2.61887600   -4.19279900    2.00897900
 C                  6.24452300   -0.92619300    2.46625200
 H                  6.63779400    0.06895300    2.68029200
 H                  6.77145300   -1.30939600    1.58572800
 H                  6.49875900   -1.58149100    3.30281000
 C                  2.13219100    1.69129700    1.41620200
 H                  2.81224800    2.49411100    1.70380000
 H                  1.18021900    1.84495800    1.91971600
 H                  1.95414200    1.80052500    0.34225000
 B                 -0.15364200    0.02524000   -0.31522900
 P                 -0.41444600    3.94680800   -0.71988700
 C                 -0.47020600    2.40596000   -0.83468500
 O                 -0.45579000    1.15266100   -1.06959500
102
 C                 -0.10265300    0.58934100    1.71710300
 C                 -1.11301100    1.40716200    2.27837500
 C                 -1.06368900    1.79438600    3.61366200
 H                 -1.86081200    2.41533400    4.00775500
 C                 -0.03705200    1.36830300    4.43758200
 H                 -0.00391100    1.67252900    5.47798000
 C                  0.92282500    0.51701800    3.92595500
 H                  1.70674200    0.12906700    4.56770100
 C                  0.89765100    0.12244100    2.58694400
 C                 -2.33412700    1.77757900    1.51917400
 C                 -2.61029400    3.10407600    1.15809700
 C                 -3.77401000    3.38018000    0.45220200
 H                 -3.96615800    4.40278100    0.13984100
 C                 -4.70041900    2.38987100    0.14674300
 C                 -4.45455000    1.10205400    0.60097700
 H                 -5.19568600    0.32804900    0.43540200
 C                 -3.28563500    0.77446400    1.27901300
 C                 -1.70501700    4.23593100    1.54332300
 H                 -2.10637300    4.75894100    2.41816000
 H                 -1.62631300    4.96315400    0.73335000
 H                 -0.70367500    3.89574900    1.79791900
 C                 -5.92943300    2.70312700   -0.65276700
 H                 -6.72867500    1.98696400   -0.45174900
 H                 -5.71415000    2.66298000   -1.72581100
 H                 -6.30497600    3.70524700   -0.43529900
 C                 -3.10319600   -0.61171100    1.82497800
 H                 -2.62729500   -0.58890000    2.80623200
 H                 -2.48010600   -1.23263800    1.17844100
 H                 -4.06712900   -1.11131900    1.91420700
 C                  1.92862000   -0.87892100    2.21231100
 C                  1.56126000   -2.23170100    2.17032700
 C                  2.55015200   -3.19540200    2.00695000
 H                  2.26375300   -4.24257700    1.97522800
 C                  3.89351100   -2.85286300    1.91308000
 C                  4.23543100   -1.50784000    1.98024500
 H                  5.28222300   -1.22370600    1.91871000
 C                  3.27722800   -0.51145800    2.12479700
 C                  0.13525400   -2.64103700    2.39068500
 H                  0.03587000   -3.72646000    2.38395100
 H                 -0.53295700   -2.23407600    1.63075600
 H                 -0.22887400   -2.26549600    3.35079400
 C                  4.94246300   -3.90281700    1.70282100
 H                  4.65512700   -4.85205600    2.15934800
 H                  5.90303100   -3.59736900    2.12233300
 H                  5.09630300   -4.08898700    0.63423600
 C                  3.68823800    0.92720400    2.22607300
 H                  3.50208500    1.32258700    3.22809200
 H                  3.12799400    1.55645100    1.53300200
 H                  4.75036900    1.04379900    2.00961800
 C                  0.12596300   -0.68208100   -1.84889500
 C                  2.33888500    0.41733400   -2.29777500
 C                  2.57384400    1.71590700   -2.77142500
 C                  1.17858500   -0.38992100   -2.74647300
 C                  1.19816800   -0.92605300   -4.02879000
 H                  2.02601800   -0.68494200   -4.68686600
 C                  3.64684400    2.43054400   -2.25571300
 H                  3.80205300    3.45361200   -2.58569200
 C                  0.19039400   -1.77653600   -4.45250800
 H                  0.20817200   -2.19354600   -5.45349400
 C                  4.52618000    1.87307900   -1.33412700
 C                 -0.82700100   -2.10548500   -3.57642500
 H                 -1.61313800   -2.78849900   -3.88144000
 C                  4.34204500    0.54643800   -0.97067500
 H                  5.05811700    0.06727700   -0.31201100
 C                  3.26159700   -0.19400100   -1.43592200
 C                 -0.86713100   -1.56826300   -2.28814200
 C                  1.73161700    2.32285500   -3.85356500
 H                  1.65845400    3.40436700   -3.73207100
 H                  0.72370200    1.91122100   -3.86619600
 H                  2.18093400    2.12706400   -4.83364500
 C                  5.63399200    2.68777400   -0.73942700
 H                  5.26851900    3.25161100    0.12512900
 H                  6.03085300    3.41041800   -1.45553000
 H                  6.45607700    2.05561200   -0.39794700
 C                  3.14562500   -1.65344600   -1.10994200
 H                  2.83297700   -2.22383800   -1.98641600
 H                  2.41310500   -1.84655600   -0.32446600
 H                  4.10221900   -2.03979000   -0.76300200
 C                 -1.99423300   -2.02671900   -1.43758400
 C                 -1.83516800   -3.19670300   -0.68276500
 C                 -2.93526800   -3.72201000   -0.01473400
 H                 -2.81073900   -4.62380300    0.57765900
 C                 -4.19358800   -3.14005400   -0.11449700
 C                 -4.32999000   -1.99183300   -0.88464500
 H                 -5.30881700   -1.53268400   -0.98238700
 C                 -3.24737900   -1.41044100   -1.53373000
 C                 -0.51606500   -3.91152600   -0.66212200
 H                  0.31008200   -3.23812200   -0.42753900
 H                 -0.29619600   -4.33850800   -1.64509700
 H                 -0.52158100   -4.72197500    0.06713600
 C                 -5.36586300   -3.71131500    0.62494800
 H                 -6.30614600   -3.48228400    0.11967900
 H                 -5.42789900   -3.29486000    1.63632200
 H                 -5.28601100   -4.79552500    0.72546600
 C                 -3.42165900   -0.15663500   -2.33843700
 H                 -4.47476100    0.11528000   -2.41337200
 H                 -3.01340700   -0.26722100   -3.34536100
 H                 -2.90243100    0.68609600   -1.87220300
 Al                -0.02693300    0.50453100   -0.26529300
 P                 -0.33672600    2.64021900   -1.20986300
 C                  0.87090500    3.07939300   -0.18352600
 O                  1.72617300    3.44115200    0.52117300
102
R2Al-OCP
 C                  0.10615100   -0.44411000   -1.82427000
 C                  1.21380500   -0.07945500   -2.61767300
 C                  1.34669500   -0.53880200   -3.92344500
 H                  2.20923300   -0.22972100   -4.50442600
 C                  0.38928400   -1.37207000   -4.47482000
 H                  0.49336800   -1.73158700   -5.49275200
 C                 -0.71702400   -1.71954100   -3.72214200
 H                 -1.49747600   -2.33717100   -4.15341400
 C                 -0.87489300   -1.25663300   -2.41443700
 C                  2.25667200    0.83313500   -2.08637200
 C                  2.08526900    2.22034600   -2.20297400
 C                  3.04368400    3.06018700   -1.65395200
 H                  2.89103400    4.13312600   -1.70617400
 C                  4.19029700    2.55745700   -1.04555700
 C                  4.38882700    1.18293600   -1.04178900
 H                  5.30582500    0.77718200   -0.62717100
 C                  3.44055900    0.30741900   -1.56013600
 C                  0.92413200    2.77652300   -2.97091800
 H                  1.00161300    2.49271100   -4.02514100
 H                  0.89271000    3.86223200   -2.90160700
 H                 -0.02929800    2.38637400   -2.61196100
 C                  5.18348800    3.48287800   -0.40915700
 H                  6.14678400    2.99214300   -0.25799900
 H                  4.82414800    3.82026700    0.56847100
 H                  5.34531800    4.37566800   -1.01735800
 C                  3.69738800   -1.16676500   -1.61614000
 H                  3.54413200   -1.55004500   -2.62730100
 H                  3.02184200   -1.72143400   -0.96139800
 H                  4.71764100   -1.39246500   -1.31355400
 C                 -2.17951900   -1.60508900   -1.79164700
 C                 -2.44631200   -2.93525400   -1.43882200
 C                 -3.75080700   -3.31024700   -1.14136900
 H                 -3.95318500   -4.34206300   -0.86826300
 C                 -4.80155600   -2.40374400   -1.20791200
 C                 -4.51015300   -1.08336000   -1.52426500
 H                 -5.31675800   -0.35840900   -1.56920900
 C                 -3.21524700   -0.65840900   -1.79671500
 C                 -1.35011200   -3.96094400   -1.42569500
 H                 -1.58518500   -4.77066900   -0.73257500
 H                 -0.39398300   -3.52208400   -1.13937700
 H                 -1.20960600   -4.40379300   -2.41657800
 C                 -6.20395700   -2.82605200   -0.88889700
 H                 -6.39118900   -3.85635500   -1.19803500
 H                 -6.93528200   -2.18218700   -1.38105200
 H                 -6.39265400   -2.77184900    0.18901700
 C                 -2.95951600    0.78344500   -2.12753800
 H                 -2.25282400    0.89172100   -2.95173700
 H                 -2.54749200    1.32264800   -1.26757300
 H                 -3.88888400    1.28881900   -2.39258900
 C                 -0.10754600   -0.44555300    1.82391500
 C                 -2.25664300    0.83370300    2.08646300
 C                 -2.08298900    2.22055000    2.20401200
 C                 -1.21522400   -0.08083500    2.61724700
 C                 -1.34910200   -0.54160700    3.92240800
 H                 -2.21159200   -0.23243300    4.50341100
 C                 -3.03969600    3.06233600    1.65496100
 H                 -2.88528100    4.13498600    1.70793300
 C                 -0.39258900   -1.37627800    4.47323800
 H                 -0.49741300   -1.73688300    5.49070900
 C                 -4.18678500    2.56188400    1.04559500
 C                  0.71386900   -1.72363900    3.72072600
 H                  1.49371700   -2.34220300    4.15174600
 C                 -4.38770000    1.18769500    1.04105300
 H                 -5.30517100    0.78372700    0.62572200
 C                 -3.44123900    0.31030000    1.55950800
 C                  0.87269900   -1.25938300    2.41361500
 C                 -0.92141700    2.77427500    2.97307100
 H                 -0.88867200    3.86003700    2.90528600
 H                  0.03167900    2.38354100    2.61386600
 H                 -0.99956200    2.48905700    4.02686300
 C                 -5.17799100    3.48928500    0.40898300
 H                 -4.81847600    3.82473200   -0.56925200
 H                 -5.33702500    4.38309900    1.01640100
 H                 -6.14268100    3.00093700    0.25896600
 C                 -3.70075100   -1.16342200    1.61505000
 H                 -3.54927100   -1.54703600    2.62635600
 H                 -3.02549400   -1.71926300    0.96101300
 H                 -4.72109500   -1.38724700    1.31139500
 C                  2.17747500   -1.60761700    1.79103900
 C                  2.44464700   -2.93778600    1.43840000
 C                  3.74921000   -3.31246800    1.14090500
 H                  3.95183100   -4.34425600    0.86787600
 C                  4.79973300   -2.40568600    1.20726900
 C                  4.50799000   -1.08536600    1.52349500
 H                  5.31439900   -0.36020500    1.56838300
 C                  3.21298300   -0.66067200    1.79589300
 C                  1.34877000   -3.96383300    1.42526800
 H                  0.39237100   -3.52515900    1.13959100
 H                  1.20886200   -4.40728700    2.41596500
 H                  1.58382500   -4.77311600    0.73162200
 C                  6.20224000   -2.82764000    0.88825700
 H                  6.93339100   -2.18338700    1.38015800
 H                  6.39083500   -2.77369000   -0.18968800
 H                  6.38983900   -3.85778900    1.19768200
 C                  2.95716000    0.78124900    2.12639400
 H                  3.88634400    1.28638800    2.39256700
 H                  2.24949200    0.88975300    2.94972300
 H                  2.54643900    1.32063100    1.26589000
 Al                -0.00011200    0.27874300    0.00014400
 P                  0.00527600    4.81981000    0.00341400
 C                  0.00292500    3.26103400    0.00186900
 O                  0.00101000    2.01661800    0.00056800
102
 C                 -0.13037400    0.59002800    1.73654100
 C                 -1.14822800    1.41137900    2.26817500
 C                 -1.10729500    1.81129400    3.60009300
 H                 -1.90856500    2.43479100    3.98129800
 C                 -0.08475400    1.39764900    4.43572200
 H                 -0.05958700    1.71494300    5.47233600
 C                  0.88158900    0.54359700    3.94180600
 H                  1.66324200    0.16665400    4.59267000
 C                  0.86759600    0.13142100    2.60751500
 C                 -2.36417900    1.76846000    1.49516400
 C                 -2.63993800    3.08754100    1.11068700
 C                 -3.80093100    3.34938800    0.39397700
 H                 -3.99305300    4.36639800    0.06379200
 C                 -4.72464600    2.35329300    0.10191800
 C                 -4.47906300    1.07367500    0.57983000
 H                 -5.21847500    0.29585600    0.42455300
 C                 -3.31265100    0.75971200    1.26744900
 C                 -1.74205200    4.22972900    1.48227500
 H                 -2.17438600    4.79172600    2.31725000
 H                 -1.62713600    4.92116600    0.64560200
 H                 -0.75318300    3.89666900    1.78873600
 C                 -5.95049000    2.65069000   -0.70847200
 H                 -6.75058200    1.93856300   -0.49664300
 H                 -5.73095200    2.58953400   -1.77967200
 H                 -6.32692800    3.65684200   -0.51221700
 C                 -3.12680600   -0.61842500    1.83155400
 H                 -2.66179400   -0.58179200    2.81772000
 H                 -2.49234300   -1.24121700    1.19793900
 H                 -4.08791300   -1.12414700    1.91633500
 C                  1.90235500   -0.87011200    2.24605500
 C                  1.53951000   -2.22431700    2.21973300
 C                  2.53219400   -3.18610300    2.06913200
 H                  2.24974300   -4.23462800    2.04914000
 C                  3.87450700   -2.83954900    1.97441800
 C                  4.21129000   -1.49257100    2.02491600
 H                  5.25702000   -1.20525500    1.96150700
 C                  3.24914600   -0.49786600    2.15410800
 C                  0.11427900   -2.63543600    2.44113800
 H                  0.01761300   -3.72111200    2.44367600
 H                 -0.55341400   -2.23704000    1.67612200
 H                 -0.25275800   -2.25269100    3.39729600
 C                  4.92779400   -3.88817100    1.78002000
 H                  4.64478900   -4.83139400    2.25149300
 H                  5.88724400   -3.57206300    2.19409200
 H                  5.08174500   -4.09035700    0.71436900
 C                  3.65334800    0.94390600    2.23237000
 H                  3.44731400    1.36079000    3.22159600
 H                  3.10359500    1.55561700    1.51554600
 H                  4.71861500    1.05987500    2.03194200
 C                  0.15475100   -0.72243200   -1.85111100
 C                  2.37419400    0.37194700   -2.29128500
 C                  2.60913200    1.66680900   -2.77177400
 C                  1.21412200   -0.43630500   -2.73662900
 C                  1.23657500   -0.98983900   -4.01164300
 H                  2.06884700   -0.75890800   -4.66762400
 C                  3.67736100    2.38692000   -2.25310200
 H                  3.83250800    3.40832900   -2.58822300
 C                  0.22786300   -1.84141900   -4.43116400
 H                  0.24948900   -2.26906600   -5.42747500
 C                  4.55102000    1.83704900   -1.32189500
 C                 -0.79510400   -2.15782400   -3.55748400
 H                 -1.58203000   -2.84161100   -3.85830500
 C                  4.36646000    0.51220200   -0.95118000
 H                  5.07784800    0.03910400   -0.28302500
 C                  3.29016600   -0.23237500   -1.41857200
 C                 -0.84123600   -1.60766500   -2.27431000
 C                  1.77120100    2.26644000   -3.86129600
 H                  1.69450800    3.34823100   -3.74475100
 H                  0.76398800    1.85306900   -3.87688300
 H                  2.22581400    2.06727500   -4.83830300
 C                  5.65329600    2.65736900   -0.72425500
 H                  5.28164800    3.22504300    0.13517800
 H                  6.05322600    3.37709300   -1.44158700
 H                  6.47464400    2.02874900   -0.37446600
 C                  3.16701900   -1.68692500   -1.07401900
 H                  2.85560200   -2.26857700   -1.94351500
 H                  2.43092000   -1.86556900   -0.28822000
 H                  4.12052900   -2.07286500   -0.71802000
 C                 -1.97014800   -2.05561300   -1.42142600
 C                 -1.81107000   -3.21671000   -0.65321500
 C                 -2.91364500   -3.73930800    0.01262000
 H                 -2.78981800   -4.63449400    0.61506300
 C                 -4.17344400   -3.16316200   -0.10216700
 C                 -4.30841600   -2.02204200   -0.88293300
 H                 -5.28778600   -1.56650000   -0.99063200
 C                 -3.22354700   -1.44251300   -1.52993900
 C                 -0.48831500   -3.92382200   -0.61406500
 H                 -0.49884900   -4.73301100    0.11649800
 H                  0.33050800   -3.24521400   -0.36853100
 H                 -0.25201300   -4.35074500   -1.59316800
 C                 -5.34896700   -3.73251400    0.63352800
 H                 -6.28685900   -3.50566000    0.12292700
 H                 -5.41599000   -3.31272500    1.64319700
 H                 -5.26904200   -4.81635000    0.73813000
 C                 -3.39533700   -0.19427800   -2.34349500
 H                 -4.44872800    0.07306500   -2.42932400
 H                 -2.97810300   -0.30894400   -3.34629400
 H                 -2.88324000    0.65239800   -1.87663100
 Ga                -0.02008100    0.43490400   -0.24206300
 P                 -0.28153800    2.58667100   -1.21202100
 C                  0.86287500    3.07762700   -0.13718600
 O                  1.67800500    3.47163600    0.59662400
102
R2Ga-OCP
 C                  0.00939800   -0.49389900    1.94974400
 C                 -1.05405900   -0.20896000    2.82584100
 C                 -0.97231700   -0.58739900    4.16130000
 H                 -1.80333700   -0.36378300    4.82100800
 C                  0.13545500   -1.27266900    4.63323700
 H                  0.19132100   -1.56810000    5.67524100
 C                  1.15369300   -1.61113800    3.75990000
 H                  2.00664900   -2.18455600    4.10691900
 C                  1.10076500   -1.23216900    2.41810200
 C                 -2.31596200    0.38069600    2.31908200
 C                 -2.67039100    1.70613200    2.60362500
 C                 -3.84748700    2.20879000    2.07283500
 H                 -4.09730900    3.25046200    2.24633700
 C                 -4.69243200    1.42929700    1.28899200
 C                 -4.35247000    0.10336700    1.07372300
 H                 -5.01472000   -0.53187600    0.49496800
 C                 -3.17381900   -0.44005200    1.57617700
 C                 -1.78175800    2.58454500    3.43226000
 H                 -1.89267300    2.36948300    4.49976700
 H                 -2.02743600    3.63524200    3.27387700
 H                 -0.73207600    2.43670000    3.17684300
 C                 -5.89824200    2.03603400    0.64287700
 H                 -6.59139200    1.27204000    0.28595800
 H                 -5.59077700    2.64198700   -0.21681900
 H                 -6.43528100    2.69564500    1.32832900
 C                 -2.86965600   -1.89581100    1.36731300
 H                 -2.39656000   -2.33464200    2.24721700
 H                 -2.19722000   -2.06061900    0.52187000
 H                 -3.78553400   -2.44571700    1.15281600
 C                  2.20327200   -1.70772200    1.54564400
 C                  2.03592000   -2.91249000    0.84731500
 C                  3.11834100   -3.44535400    0.15798900
 H                  2.98890900   -4.37686700   -0.38511600
 C                  4.36603500   -2.83187200    0.17263500
 C                  4.50918700   -1.64727200    0.88276700
 H                  5.47852800   -1.16029700    0.91262700
 C                  3.44450000   -1.06308700    1.55910500
 C                  0.73136000   -3.65101400    0.90252600
 H                  0.77375500   -4.56209800    0.30543500
 H                 -0.10070700   -3.04582800    0.53823700
 H                  0.48448900   -3.92461400    1.93204500
 C                  5.51598400   -3.41570900   -0.59124100
 H                  5.50730000   -4.50713000   -0.55489200
 H                  6.47312700   -3.06777600   -0.19870300
 H                  5.46776400   -3.12647600   -1.64648400
 C                  3.62557000    0.22637400    2.30172800
 H                  3.29671400    0.14112200    3.33969300
 H                  3.03874900    1.02791500    1.84380800
 H                  4.66996600    0.53698200    2.29108500
 C                  0.15386700    0.43838500   -1.76056400
 C                  2.26744800    1.78998900   -1.44440800
 C                  2.37339600    3.08329100   -0.91563000
 C                  1.10373500    1.34316000   -2.26046400
 C                  1.04787300    1.72492000   -3.59730200
 H                  1.78714700    2.42274900   -3.97504200
 C                  3.53313300    3.43785300   -0.23072000
 H                  3.60131200    4.43667200    0.19152300
 C                  0.08084400    1.20274100   -4.44116200
 H                  0.04279700    1.51032300   -5.48028200
 C                  4.61110500    2.57400800   -0.11081600
 C                 -0.81336900    0.26118600   -3.96301700
 H                 -1.54206600   -0.18965100   -4.62797000
 C                  4.51079100    1.31856500   -0.69775200
 H                  5.35733300    0.64186400   -0.65527900
 C                  3.35674400    0.90378500   -1.34637300
 C                 -0.78805000   -0.12943900   -2.62503800
 C                  1.30845100    4.11760800   -1.10693400
 H                  0.91431000    4.45868600   -0.14728500
 H                  0.46599600    3.74942600   -1.68673300
 H                  1.72152300    4.99135300   -1.61918700
 C                  5.84504500    2.97786100    0.63858700
 H                  5.71590200    2.81897800    1.71439200
 H                  6.07254900    4.03607700    0.49395200
 H                  6.71205900    2.39488000    0.32193800
 C                  3.30780900   -0.45396600   -1.97909800
 H                  2.85153800   -0.41904200   -2.96981200
 H                  2.71949600   -1.14990100   -1.37704500
 H                  4.31092600   -0.87018500   -2.06801800
 C                 -1.71357100   -1.20961300   -2.19462500
 C                 -1.20577000   -2.51282900   -2.07195100
 C                 -2.07833800   -3.55442600   -1.77820300
 H                 -1.68194200   -4.56109500   -1.68428600
 C                 -3.44343100   -3.34230100   -1.63014400
 C                 -3.92679900   -2.04929700   -1.78154300
 H                 -4.99263300   -1.86695400   -1.68161700
 C                 -3.08884000   -0.97461300   -2.05736900
 C                  0.24386400   -2.79860600   -2.33029000
 H                  0.89691400   -2.30290100   -1.61087100
 H                  0.54169200   -2.43351000   -3.31652300
 H                  0.44282500   -3.86944200   -2.28245800
 C                 -4.36347600   -4.47209200   -1.27912100
 H                 -5.37919400   -4.28403600   -1.63195500
 H                 -4.41326400   -4.60764000   -0.19329100
 H                 -4.02018900   -5.41560300   -1.70823500
 C                 -3.65676800    0.40063600   -2.21865500
 H                 -4.73341400    0.39912400   -2.04766200
 H                 -3.46905400    0.79738400   -3.21919900
 H                 -3.20474700    1.10849500   -1.51932300
 Ga                -0.04588600    0.32981200    0.17768600
 P                 -2.41685300    3.68027400   -0.87143700
 C                 -1.38123400    2.81143100   -0.08323000
 O                 -0.54835800    2.14341400    0.56569300
102
R2In-PCO
 C                 -0.02828600   -0.68895600    1.92869400
 C                  0.92700100   -1.58344200    2.44334500
 C                  0.83080000   -2.02708000    3.75884300
 H                  1.58226200   -2.71020700    4.13929600
 C                 -0.19213400   -1.58288800    4.58002700
 H                 -0.26139600   -1.93095500    5.60468000
 C                 -1.10667500   -0.66751700    4.09183700
 H                 -1.89011200   -0.28066600    4.73510000
 C                 -1.03297500   -0.21143200    2.77394100
 C                  2.09707500   -1.98508800    1.62711900
 C                  2.27026000   -3.30419000    1.18632300
 C                  3.34819800   -3.59892000    0.36210000
 H                  3.45860600   -4.61307900   -0.01051100
 C                  4.27331900   -2.63189200   -0.01418100
 C                  4.12631100   -1.35048200    0.49752900
 H                  4.86978000   -0.59459200    0.26982300
 C                  3.05587500   -1.00836800    1.31767100
 C                  1.32303000   -4.39694200    1.58122700
 H                  1.67760900   -4.90693800    2.48344300
 H                  1.24386400   -5.14210000    0.78854500
 H                  0.32567200   -4.01615800    1.79365900
 C                  5.39292900   -2.96069700   -0.95573800
 H                  6.24320600   -2.29070600   -0.81339700
 H                  5.06555500   -2.85994000   -1.99580700
 H                  5.74006000   -3.98736900   -0.82264700
 C                  2.99546700    0.36465500    1.92501100
 H                  2.49104200    0.34965700    2.89084000
 H                  2.46692300    1.08117800    1.29229600
 H                  4.00342100    0.75578700    2.06163000
 C                 -2.00460500    0.83760400    2.37703600
 C                 -1.59398200    2.17841700    2.39761200
 C                 -2.53479200    3.17546400    2.16486200
 H                 -2.21618800    4.21359900    2.18205500
 C                 -3.87237400    2.87666300    1.93482300
 C                 -4.25773900    1.54179000    1.93381400
 H                 -5.30089700    1.29175900    1.76186700
 C                 -3.34708800    0.51305500    2.14669400
 C                 -0.17734200    2.53738600    2.73736400
 H                 -0.04976400    3.61911100    2.78114300
 H                  0.53387100    2.14161700    2.01001300
 H                  0.10756500    2.11460500    3.70433200
 C                 -4.86480000    3.96384300    1.65161700
 H                 -4.60879500    4.88565200    2.17777300
 H                 -5.87398900    3.66989900    1.94625800
 H                 -4.89042300    4.19656700    0.58150100
 C                 -3.80070100   -0.91602100    2.15662600
 H                 -3.67642800   -1.36472600    3.14545100
 H                 -3.22038000   -1.52748700    1.46324500
 H                 -4.85278300   -0.99260400    1.88051300
 C                  0.07499700    0.94198400   -1.95434200
 C                 -2.11541200   -0.08760800   -2.55982300
 C                 -2.34222800   -1.33764200   -3.15147300
 C                 -0.93531000    0.73643000   -2.90993700
 C                 -0.86266100    1.36455200   -4.14912000
 H                 -1.65655400    1.20158800   -4.86979300
 C                 -3.39708300   -2.11294200   -2.69081400
 H                 -3.54348700   -3.10198300   -3.11442700
 C                  0.19524300    2.20744800   -4.44990700
 H                  0.24626900    2.69717900   -5.41609500
 C                 -4.24801300   -1.67353600   -1.68242700
 C                  1.17349400    2.43974100   -3.49940400
 H                  1.99255000    3.11946400   -3.71091300
 C                 -4.05959400   -0.39582200   -1.17530700
 H                 -4.75001600   -0.00561300   -0.43597700
 C                 -3.00814400    0.41058700   -1.59930600
 C                  1.12220400    1.81545700   -2.25104900
 C                 -1.46598800   -1.84713100   -4.25609100
 H                 -1.50230800   -2.93574700   -4.30641200
 H                 -0.42762700   -1.54634000   -4.11529200
 H                 -1.79174400   -1.45372400   -5.22487900
 C                 -5.31893400   -2.56774800   -1.13718200
 H                 -4.90612100   -3.21218600   -0.35454600
 H                 -5.73385600   -3.21641800   -1.91141600
 H                 -6.13535400   -1.99180400   -0.69717500
 C                 -2.89503600    1.82106600   -1.09484500
 H                 -2.44224400    2.47328300   -1.84174000
 H                 -2.29113800    1.89643800   -0.18806100
 H                 -3.88252700    2.20707400   -0.84441100
 C                  2.18055500    2.17392500   -1.27516800
 C                  1.93468900    3.20794500   -0.36145900
 C                  2.96860400    3.63712100    0.46316000
 H                  2.77828900    4.43667800    1.17308300
 C                  4.24177600    3.08509400    0.38368200
 C                  4.46250300    2.06665700   -0.53547600
 H                  5.45307300    1.62762300   -0.61174800
 C                  3.44980400    1.59032400   -1.35993400
 C                  0.59501200    3.88226800   -0.32088400
 H                 -0.21364500    3.17438000   -0.12820300
 H                  0.36919300    4.35061300   -1.28285900
 H                  0.56821800    4.65134400    0.45118200
 C                  5.33634600    3.54374200    1.29949300
 H                  6.32078900    3.38772300    0.85435200
 H                  5.31137900    2.98786700    2.24305400
 H                  5.23497400    4.60280500    1.54468200
 C                  3.71331800    0.48072200   -2.33432300
 H                  4.75166000    0.15247900   -2.28191300
 H                  3.49898500    0.79068100   -3.35978500
 H                  3.07827900   -0.38445600   -2.12556500
 In                 0.02000700   -0.35777600   -0.21489800
 P                  0.15203700   -2.68251900   -1.32311800
 C                 -1.08923400   -3.08880500   -0.32949900
 O                 -1.97278800   -3.43184500    0.35549400
102
R2In-OCP
 C                 -0.27421300    0.88788100    1.96517800
 C                  0.74589100    0.75621500    2.91735700
 C                  0.58202100    1.32056500    4.17902800
 H                  1.37731300    1.21739300    4.90891400
 C                 -0.56453500    2.03616700    4.48514500
 H                 -0.68264800    2.47999000    5.46753100
 C                 -1.54359100    2.21504200    3.52208000
 H                 -2.42344200    2.81116600    3.73979000
 C                 -1.40925400    1.64789500    2.25446800
 C                  2.03099500    0.11662500    2.54836800
 C                  2.38299400   -1.14781300    3.04344000
 C                  3.58194100   -1.71079900    2.63880600
 H                  3.83430500   -2.70879000    2.98087000
 C                  4.44984100   -1.05171400    1.77208500
 C                  4.10154000    0.21280500    1.32857500
 H                  4.77572300    0.75506100    0.67438900
 C                  2.90185900    0.81479300    1.70067500
 C                  1.46452800   -1.90149800    3.95777000
 H                  1.46926100   -1.48121700    4.96812700
 H                  1.76634500   -2.94705100    4.02484500
 H                  0.43658400   -1.86752700    3.59420600
 C                  5.68751800   -1.73229200    1.28126100
 H                  6.38250600   -1.02534200    0.82447600
 H                  5.41580200   -2.48059600    0.52802100
 H                  6.20655600   -2.25650700    2.08687100
 C                  2.59807100    2.21247400    1.23877600
 H                  2.00591300    2.75982300    1.97264900
 H                  2.04555800    2.22869600    0.29510800
 H                  3.52489700    2.75812900    1.06092300
 C                 -2.45593100    1.94275900    1.24484100
 C                 -2.22688000    2.95691400    0.30266800
 C                 -3.25170900    3.31005700   -0.56809900
 H                 -3.07453300    4.09585600   -1.29632100
 C                 -4.49899100    2.69943100   -0.51485800
 C                 -4.70490900    1.70599300    0.43416300
 H                 -5.67586300    1.22296600    0.49320800
 C                 -3.70290400    1.30997700    1.31216500
 C                 -0.92152400    3.69631200    0.27092900
 H                 -0.95760200    4.51559700   -0.44728800
 H                 -0.08434400    3.05100400   -0.00330300
 H                 -0.68114300    4.10606500    1.25506300
 C                 -5.57865500    3.07298200   -1.48493800
 H                 -5.53137800    4.13175400   -1.74723000
 H                 -6.57007100    2.86418300   -1.07896500
 H                 -5.47764500    2.50306800   -2.41478000
 C                 -3.95763900    0.23343300    2.32448000
 H                 -3.87266400    0.61616400    3.34439000
 H                 -3.23073600   -0.57657600    2.22806500
 H                 -4.95388600   -0.19077200    2.20024100
 C                  0.04308700   -0.74036100   -1.90634100
 C                 -1.93255500   -2.19761100   -1.44667500
 C                 -1.96185300   -3.46583000   -0.84534200
 C                 -0.81126800   -1.76933900   -2.32156000
 C                 -0.64854400   -2.31119200   -3.59256900
 H                 -1.30935900   -3.10690700   -3.91781700
 C                 -3.01150700   -3.77693000    0.00966900
 H                 -3.01422800   -4.74762600    0.49690300
 C                  0.33316200   -1.82476000   -4.44260000
 H                  0.45390200   -2.25369300   -5.43113700
 C                 -4.05764400   -2.89301900    0.24776900
 C                  1.14243600   -0.77447000   -4.04167600
 H                  1.88812200   -0.36902400   -4.71709200
 C                 -4.04859800   -1.67556900   -0.41658800
 H                 -4.88141700   -0.99235400   -0.29316300
 C                 -3.00238300   -1.30654400   -1.25614200
 C                  1.00509300   -0.21913900   -2.76974500
 C                 -0.91719100   -4.49769900   -1.13464900
 H                 -0.77939300   -5.16199700   -0.28077000
 H                  0.05009200   -4.05774000   -1.36942900
 H                 -1.22032100   -5.11409400   -1.98802900
 C                 -5.16162900   -3.24539100    1.19903600
 H                 -4.86284700   -3.04343100    2.23287400
 H                 -5.41890100   -4.30493900    1.13781200
 H                 -6.06249900   -2.66274300    0.99706400
 C                 -3.08259400   -0.00320900   -1.99858600
 H                 -2.56574800   -0.05410800   -2.95663800
 H                 -2.64416900    0.82289200   -1.43325000
 H                 -4.12519000    0.26217900   -2.17504300
 C                  1.83542700    0.95433100   -2.39625100
 C                  1.26437700    2.23556900   -2.46401900
 C                  2.06012900    3.34460900   -2.20048000
 H                  1.61750200    4.33468600   -2.25717000
 C                  3.40915000    3.21730200   -1.89107000
 C                  3.95413200    1.94112700   -1.84035800
 H                  5.00793700    1.82410600   -1.60579000
 C                  3.19280200    0.80225000   -2.08105400
 C                 -0.16724300    2.41903600   -2.87576700
 H                 -0.86481100    2.00156000   -2.14674300
 H                 -0.37083800    1.90744000   -3.81961700
 H                 -0.40304900    3.47681300   -2.99556500
 C                  4.24171700    4.42409400   -1.57978200
 H                  5.30186500    4.23346400   -1.75555200
 H                  4.12909200    4.71197000   -0.52903000
 H                  3.94277000    5.28281400   -2.18452100
 C                  3.81783000   -0.55600400   -2.01328800
 H                  4.86447300   -0.48899700   -1.71593000
 H                  3.76775000   -1.06822900   -2.97718800
 H                  3.30312800   -1.20378900   -1.29715200
 In                -0.02691100   -0.19944800    0.14858000
 P                  2.62243100   -3.65612100   -0.16768600
 C                  1.43387700   -2.81905700    0.43655000
 O                  0.49418700   -2.17430100    0.91999500
102
R2Tl-PCO
 C                 -0.02801600   -0.85446500   -1.90970000
 C                 -1.00769200   -1.76940600   -2.31874300
 C                 -0.92229100   -2.33381500   -3.58867400
 H                 -1.68831900   -3.03486600   -3.90090000
 C                  0.10524500   -1.98866300   -4.45077000
 H                  0.16162500   -2.43332700   -5.43806300
 C                  1.04158300   -1.05010000   -4.05638300
 H                  1.82875400   -0.74115400   -4.73590300
 C                  0.98432900   -0.46927200   -2.78779900
 C                 -2.18007700   -2.07331400   -1.46547700
 C                 -2.36225600   -3.34304900   -0.90161200
 C                 -3.44538500   -3.55098400   -0.05827100
 H                 -3.56374000   -4.52419500    0.40888500
 C                 -4.36438300   -2.54610500    0.22062700
 C                 -4.20427200   -1.31886200   -0.40668500
 H                 -4.94094700   -0.53836700   -0.25051600
 C                 -3.12801900   -1.06310900   -1.24996800
 C                 -1.41980700   -4.47318900   -1.18723600
 H                 -1.75963600   -5.04976800   -2.05451100
 H                 -1.36710200   -5.15259400   -0.33574100
 H                 -0.41278000   -4.12053300   -1.40299100
 C                 -5.48980500   -2.77765200    1.18392900
 H                 -6.32008200   -2.09311000    0.99920400
 H                 -5.15496300   -2.61949900    2.21441200
 H                 -5.86846000   -3.79991300    1.11961000
 C                 -3.04469900    0.25497800   -1.96633200
 H                 -2.54036500    0.15592400   -2.92742600
 H                 -2.50534100    1.01063300   -1.39028200
 H                 -4.04569000    0.65148200   -2.13639100
 C                  1.97291600    0.59471900   -2.48258900
 C                  1.58251600    1.93638200   -2.60794600
 C                  2.54070800    2.93290500   -2.46103200
 H                  2.23865800    3.97132800   -2.56061900
 C                  3.87499500    2.63161300   -2.21499100
 C                  4.23825800    1.29549600   -2.10338300
 H                  5.27771100    1.04320800   -1.91416400
 C                  3.31014100    0.26743400   -2.22580100
 C                  0.16846600    2.29346600   -2.96037700
 H                  0.06574500    3.36812200   -3.11220800
 H                 -0.53788200    1.99468100   -2.18308200
 H                 -0.14638500    1.78144800   -3.87319700
 C                  4.88643400    3.72210200   -2.02922600
 H                  4.65138300    4.59406300   -2.64292800
 H                  5.89141900    3.38252000   -2.28648300
 H                  4.90973700    4.05554200   -0.98607000
 C                  3.73850100   -1.16417100   -2.10642200
 H                  3.59568400   -1.70188100   -3.04712000
 H                  3.15575100   -1.69706400   -1.35231100
 H                  4.79185600   -1.23310200   -1.83382500
 C                 -0.00024900    1.12044800    1.90319400
 C                  2.19158100    0.10039000    2.53075900
 C                  2.40436000   -1.11509700    3.19493900
 C                  1.02486300    0.95670100    2.84379300
 C                  0.96479600    1.66146400    4.04246200
 H                  1.76540700    1.53806500    4.76333300
 C                  3.44443600   -1.93139000    2.77368700
 H                  3.57930700   -2.89592900    3.25365300
 C                 -0.08744700    2.52492400    4.30364100
 H                 -0.12460200    3.07093700    5.23971900
 C                  4.29471000   -1.56415400    1.73660800
 C                 -1.07837400    2.70581900    3.35457500
 H                 -1.89244700    3.39993000    3.53556100
 C                  4.11995700   -0.31672600    1.15515600
 H                  4.80838200    0.01760900    0.38703200
 C                  3.08084400    0.52654200    1.53452100
 C                 -1.04461600    2.00926300    2.14462400
 C                  1.53669900   -1.54210800    4.34052100
 H                  1.54619700   -2.62714000    4.44688100
 H                  0.50339200   -1.22455700    4.20249900
 H                  1.89353900   -1.10735800    5.28058500
 C                  5.34831700   -2.50541500    1.23917500
 H                  4.91388800   -3.20605300    0.51903700
 H                  5.77698900   -3.09515800    2.05221000
 H                  6.15802800   -1.97130900    0.73812400
 C                  2.97090800    1.89664200    0.92848800
 H                  2.52513400    2.60601000    1.62606900
 H                  2.36268600    1.90486200    0.02106800
 H                  3.95837900    2.25945800    0.64433900
 C                 -2.10558300    2.30150800    1.14952200
 C                 -1.85590900    3.25828500    0.15535900
 C                 -2.89159300    3.63190500   -0.69317500
 H                 -2.69918200    4.37288900   -1.46346600
 C                 -4.16908800    3.09915500   -0.56339900
 C                 -4.39028300    2.15107600    0.42753400
 H                 -5.38233600    1.72389400    0.53984600
 C                 -3.37605100    1.72877900    1.27939900
 C                 -0.50774200    3.90745200    0.04593200
 H                  0.28471700    3.17551000   -0.12518000
 H                 -0.25015500    4.42683400    0.97289400
 H                 -0.48731700    4.62868700   -0.77124600
 C                 -5.26655900    3.50101000   -1.50195400
 H                 -6.25016200    3.35093900   -1.05324100
 H                 -5.22976900    2.90474200   -2.42003600
 H                 -5.17914200    4.54962600   -1.79348100
 C                 -3.63844400    0.68387200    2.32302100
 H                 -4.68100600    0.36599600    2.30355400
 H                 -3.40566600    1.05089900    3.32525800
 H                 -3.01734700   -0.20056200    2.15659200
 Tl                -0.02411400   -0.20707600    0.17180700
 P                 -0.22892300   -2.50837000    1.53494600
 C                  1.01438000   -3.02063500    0.60179500
 O                  1.90071300   -3.42819500   -0.04892900
102
R2Tl-OCP
 C                  0.23251500   -1.06074800    1.91805800
 C                 -0.79341000   -0.96364900    2.86179200
 C                 -0.62917700   -1.59648500    4.09129900
 H                 -1.42335800   -1.52551400    4.82596700
 C                  0.51313000   -2.33416600    4.35943500
 H                  0.62641800   -2.82919900    5.31751400
 C                  1.49525400   -2.46875100    3.39168100
 H                  2.37196900   -3.07907800    3.57982500
 C                  1.36667200   -1.83569100    2.15552300
 C                 -2.06927900   -0.29004600    2.52610700
 C                 -2.39848700    0.95338800    3.08390500
 C                 -3.58737100    1.55606900    2.70701200
 H                 -3.82104300    2.54168600    3.09449800
 C                 -4.46761300    0.95325400    1.81285400
 C                 -4.14224200   -0.29540400    1.30992600
 H                 -4.82666600   -0.79407200    0.63196900
 C                 -2.95125000   -0.93244900    1.64739200
 C                 -1.47040100    1.64458700    4.03704700
 H                 -1.49725400    1.18323100    5.02928900
 H                 -1.74768900    2.69350100    4.14418200
 H                 -0.44071300    1.60297000    3.68029900
 C                 -5.69273500    1.67910500    1.35712400
 H                 -6.39306200    1.01165400    0.85154000
 H                 -5.40318500    2.47023500    0.65614100
 H                 -6.21164200    2.15799800    2.19064500
 C                 -2.66300200   -2.30440100    1.10576600
 H                 -2.09027600   -2.90643000    1.81225000
 H                 -2.09714000   -2.27123800    0.17014000
 H                 -3.59518500   -2.82355800    0.88194600
 C                  2.40761200   -2.06459400    1.12247800
 C                  2.17136300   -3.00888200    0.11097200
 C                  3.18753900   -3.29183800   -0.79455700
 H                  3.00545300   -4.02373900   -1.57575400
 C                  4.43277900   -2.68005700   -0.71093400
 C                  4.64420400   -1.75501300    0.30334200
 H                  5.61282800   -1.27136500    0.38543100
 C                  3.65041500   -1.42653000    1.21785800
 C                  0.86618100   -3.74560000    0.03164400
 H                  0.91345800   -4.53570900   -0.71803800
 H                  0.03307000   -3.09036100   -0.23387900
 H                  0.60834700   -4.19280200    0.99445500
 C                  5.50346400   -2.98004500   -1.71569800
 H                  5.48104200   -4.02761000   -2.02277100
 H                  6.49609500   -2.76016500   -1.31904700
 H                  5.36772600   -2.37432900   -2.61790000
 C                  3.90728100   -0.41017400    2.28982800
 H                  3.80128400   -0.84337900    3.28709300
 H                  3.19550700    0.41656100    2.22469000
 H                  4.91121000    0.00401400    2.20022800
 C                 -0.04560000    0.92422400   -1.84248600
 C                  1.96909200    2.29772500   -1.26467500
 C                  2.03807900    3.50112800   -0.54473600
 C                  0.81595200    1.98121600   -2.14508600
 C                  0.61976600    2.66540400   -3.34114400
 H                  1.27933000    3.48878000   -3.59035400
 C                  3.12075600    3.71360900    0.29908100
 H                  3.15477900    4.63233400    0.87735800
 C                 -0.38931500    2.28761200   -4.21374000
 H                 -0.53200300    2.83090200   -5.14106300
 C                  4.16038400    2.79829100    0.41381300
 C                 -1.19723700    1.20149200   -3.91980500
 H                 -1.96121800    0.88057800   -4.61930000
 C                  4.10857300    1.65104800   -0.36315600
 H                  4.93319100    0.94763400   -0.33406700
 C                  3.02872000    1.37828100   -1.19679900
 C                 -1.03372300    0.49939800   -2.72623300
 C                  1.00239800    4.57065500   -0.69295600
 H                  0.90812900    5.14833200    0.22731400
 H                  0.01759500    4.17336200   -0.93372300
 H                  1.28710700    5.26539400   -1.49081500
 C                  5.30237600    3.04541300    1.35332600
 H                  5.02044100    2.79738700    2.38180500
 H                  5.60559700    4.09467200    1.34614700
 H                  6.17106400    2.43760700    1.09304400
 C                  3.06357300    0.14402100   -2.05269100
 H                  2.50473800    0.27779100   -2.97851200
 H                  2.64740400   -0.72676000   -1.53942400
 H                  4.09502900   -0.10946100   -2.30018300
 C                 -1.85264200   -0.71211700   -2.46123000
 C                 -1.26780700   -1.97857100   -2.63315300
 C                 -2.05023400   -3.11392700   -2.45535400
 H                 -1.59704300   -4.09090200   -2.59487700
 C                 -3.39856300   -3.02769900   -2.13022800
 C                 -3.95776800   -1.76602800   -1.97947000
 H                 -5.01159300   -1.67981700   -1.73270300
 C                 -3.21217300   -0.60196800   -2.13392900
 C                  0.16432100   -2.12254500   -3.06044000
 H                  0.86577300   -1.86163900   -2.26449800
 H                  0.39379600   -1.46242600   -3.89954000
 H                  0.37510800   -3.15056600   -3.35705600
 C                 -4.21492800   -4.26525200   -1.91119900
 H                 -5.28011800   -4.06925700   -2.04490100
 H                 -4.07516800   -4.64584300   -0.89381200
 H                 -3.92396800   -5.06289800   -2.59801800
 C                 -3.85619900    0.73616000   -1.95708800
 H                 -4.89702800    0.62939400   -1.65150100
 H                 -3.82977400    1.31961400   -2.88053000
 H                 -3.33943800    1.33895500   -1.20276100
 Tl                 0.05543300    0.05439300    0.10205200
 P                 -2.58590800    3.63896400    0.02371500
 C                 -1.39229500    2.79200800    0.62655800
 O                 -0.45300400    2.15306200    1.08839100
123
R2B-PCO-NHC
 C                 -0.98887900    0.11346700    1.51122500
 C                 -0.94830000    1.35213000    2.20682900
 C                 -1.08706300    1.43397400    3.59215000
 C                 -1.29049400    0.30772100    4.36313300
 C                 -1.42564700   -0.89870000    3.70969200
 C                 -1.30106900   -1.00349900    2.32167200
 C                 -0.88283600    2.68604800    1.54994400
 C                  0.24972500    3.50922800    1.63297200
 C                  0.22279100    4.76252600    1.02621300
 C                 -0.90153700    5.22560700    0.35894400
 C                 -2.04987700    4.43699000    0.38113800
 C                 -2.07000600    3.19443500    0.99754700
 C                  1.47357000    3.07171200    2.38019400
 C                 -0.89039600    6.54136100   -0.36073200
 C                 -3.34988200    2.43725700    1.16606600
 C                 -1.62213200   -2.37362400    1.83651100
 C                 -0.66628200   -3.39261000    1.83320200
 C                 -1.05289600   -4.68618100    1.49910100
 C                 -2.37361200   -5.00194000    1.20698300
 C                 -3.32528500   -3.99688200    1.32523300
 C                 -2.97411800   -2.69372000    1.65887700
 C                  0.73841100   -3.10241200    2.26194800
 C                 -2.76169900   -6.38811700    0.78588000
 C                 -4.03131600   -1.66457400    1.92923600
 H                 -1.04537900    2.41372800    4.05688700
 H                 -1.37879800    0.37422800    5.44202000
 H                 -1.64888000   -1.80091000    4.27091700
 H                  1.55040100    1.98564100    2.41130800
 H                  2.37959200    3.47623200    1.92261700
 H                  1.44050600    3.42574800    3.41593800
 H                  1.11262200    5.38521400    1.06577900
 H                 -0.09175600    7.18992000    0.00496900
 H                 -1.83944700    7.06958500   -0.24236000
 H                 -0.73228800    6.39620800   -1.43460000
 H                 -2.96351500    4.81196500   -0.07097100
 H                 -3.50720100    2.20189000    2.22226500
 H                 -4.19491100    3.02204500    0.80841800
 H                 -3.33743100    1.48814600    0.63046300
 H                  0.74463000   -2.62595800    3.24632700
 H                  1.21617400   -2.41010800    1.56977200
 H                  1.32843800   -4.01778900    2.31942300
 H                 -0.30226900   -5.47126600    1.48168600
 H                 -2.71412900   -6.49100300   -0.30337400
 H                 -2.09236300   -7.13772000    1.21374500
 H                 -3.78261000   -6.62731900    1.09149000
 H                 -4.37342000   -4.23515800    1.16797900
 H                 -5.02600600   -2.06128000    1.72702700
 H                 -3.88613100   -0.76152300    1.33437400
 H                 -3.99632400   -1.35270800    2.97651000
 C                 -0.67751900   -0.89807400   -1.31213200
 C                  0.28073400   -1.70690500   -2.00041000
 C                 -0.05945900   -2.45886400   -3.12413100
 C                 -1.31464600   -2.39406300   -3.69085100
 C                 -2.21620600   -1.51470600   -3.13419400
 C                 -1.92652900   -0.77960900   -1.98176500
 C                  1.75980200   -1.74569900   -1.76630500
 C                  2.37538900   -2.80421300   -1.09553700
 C                  3.76000700   -2.80805100   -0.94077800
 C                  4.56292800   -1.82344300   -1.50140400
 C                  3.94463700   -0.85757400   -2.28720500
 C                  2.56394100   -0.81912100   -2.45208600
 C                  1.57133500   -3.98746100   -0.65962000
 C                  6.05660800   -1.85867200   -1.35450600
 C                  1.96574100    0.11777300   -3.46040800
 C                 -3.04292500    0.16321700   -1.65812000
 C                 -4.28687900   -0.35827400   -1.25621300
 C                 -5.37512600    0.49221600   -1.10459000
 C                 -5.29967700    1.84298700   -1.42042500
 C                 -4.10140100    2.31837500   -1.92673600
 C                 -2.97883800    1.50576100   -2.05994400
 C                 -4.50635800   -1.83595600   -1.13134600
 C                 -6.47270100    2.75294700   -1.21508600
 C                 -1.78511800    2.08594500   -2.75536700
 H                  0.71097600   -3.07323700   -3.57964700
 H                 -1.56578300   -2.97450200   -4.57156800
 H                 -3.18208200   -1.36615300   -3.60386200
 H                  1.45530500   -4.68010100   -1.50054800
 H                  0.56772900   -3.70908000   -0.34777800
 H                  2.06084500   -4.53333800    0.14758100
 H                  4.22382600   -3.62755800   -0.39690000
 H                  6.35829000   -2.47750100   -0.50684200
 H                  6.46730900   -0.85693000   -1.20795300
 H                  6.53210000   -2.27809100   -2.24707100
 H                  4.55585000   -0.12673000   -2.81102300
 H                  2.70996800    0.82752100   -3.82785800
 H                  1.58967600   -0.44664400   -4.31913700
 H                  1.12139500    0.67583200   -3.05627100
 H                 -4.72584000   -2.26343300   -2.11472300
 H                 -3.63229900   -2.35862400   -0.75056500
 H                 -5.35995200   -2.05122400   -0.48890300
 H                 -6.31992300    0.07612800   -0.76579700
 H                 -6.49582900    3.13265700   -0.18743500
 H                 -7.41799600    2.23377900   -1.38823600
 H                 -6.42902200    3.61669000   -1.88175900
 H                 -4.03095600    3.35542500   -2.24351800
 H                 -2.08231600    2.47288200   -3.73485800
 H                 -1.00641300    1.34286200   -2.91282100
 H                 -1.35882300    2.91611700   -2.18831100
 P                  0.60420100    1.69720300   -0.66249400
 C                  1.75669400    0.66967800    0.07111700
 O                  1.15965500   -0.45428500    0.50158400
 C                  3.15160900    0.83208600    0.32869600
 N                  3.97186600    1.73033900   -0.26364200
 C                  5.26797200    1.56066900    0.19523400
 C                  5.23590500    0.54565900    1.09875500
 N                  3.92089200    0.11859600    1.18082900
 C                  3.55172200    2.69485200   -1.25151500
 C                  6.40355500    2.37413400   -0.29333500
 C                  6.31958800   -0.07172600    1.89484600
 C                  3.46103800   -0.92162300    2.08029800
 H                  2.96667400    2.19379700   -2.02203900
 H                  4.43270700    3.15762800   -1.68996500
 H                  2.91344600    3.45520300   -0.79703100
 H                  6.56512300    2.24172500   -1.36744200
 H                  7.31866700    2.07704700    0.21703500
 H                  6.25148200    3.44109800   -0.10737500
 H                  7.28183200    0.35093500    1.60927800
 H                  6.36675100   -1.15094300    1.73032200
 H                  6.18731400    0.09726200    2.96770500
 H                  3.54371400   -1.89603500    1.59769200
 H                  4.06975600   -0.89790000    2.98247700
 H                  2.42112400   -0.74411000    2.32929300
 B                 -0.26713400   -0.05226900    0.03165600
123
R2Al-PCO-NHC
 C                 -0.76402300    0.33414600    1.76845500
 C                 -0.54079700    1.61514000    2.32423100
 C                 -0.32877900    1.78998500    3.69157500
 C                 -0.34363100    0.71100900    4.55739500
 C                 -0.62825700   -0.54367600    4.05036200
 C                 -0.84700700   -0.73412600    2.68437400
 C                 -0.62794800    2.85379000    1.50770400
 C                  0.48252100    3.67687300    1.28427800
 C                  0.33291600    4.82044500    0.50477000
 C                 -0.89089600    5.17941900   -0.03999000
 C                 -1.99672600    4.38967600    0.25798800
 C                 -1.88900100    3.24257800    1.03236000
 C                  1.82561400    3.36170700    1.87471100
 C                 -1.02008900    6.37493500   -0.93645200
 C                 -3.11470600    2.46644900    1.40694500
 C                 -1.29033000   -2.10488100    2.30596700
 C                 -0.40461800   -3.18754900    2.27518100
 C                 -0.90688500   -4.46938700    2.07421800
 C                 -2.26142000   -4.70762600    1.89148500
 C                 -3.12835200   -3.62351700    1.95294300
 C                 -2.66864500   -2.33093700    2.17213500
 C                  1.07056700   -2.98251400    2.44412900
 C                 -2.77338800   -6.09029800    1.61699600
 C                 -3.64081500   -1.20170300    2.33286200
 H                 -0.17141000    2.79343000    4.07352800
 H                 -0.17445000    0.85214100    5.61969500
 H                 -0.70890200   -1.39717700    4.71652300
 H                  1.93586000    2.29336000    2.05183200
 H                  2.62574800    3.68797300    1.20724100
 H                  1.96052200    3.86982600    2.83571700
 H                  1.20611300    5.43414500    0.30209300
 H                 -0.94339400    6.08138600   -1.98874700
 H                 -0.23347800    7.10702200   -0.74258700
 H                 -1.98563400    6.86911500   -0.80643700
 H                 -2.97531500    4.68104800   -0.11127100
 H                 -3.08737200    2.18089800    2.46034500
 H                 -4.01140600    3.05738800    1.22511500
 H                 -3.20286500    1.54563400    0.82887000
 H                  1.28943800   -2.42087800    3.35541500
 H                  1.47824300   -2.41107100    1.60661100
 H                  1.59155800   -3.94000200    2.49770800
 H                 -0.21413000   -5.30545500    2.04929700
 H                 -2.84192900   -6.27232700    0.53935700
 H                 -2.11154300   -6.85120700    2.03574700
 H                 -3.77136700   -6.23704700    2.03581100
 H                 -4.19641400   -3.79026200    1.84846200
 H                 -4.66795900   -1.56713800    2.32531800
 H                 -3.53547200   -0.46406900    1.53653700
 H                 -3.46691300   -0.67075100    3.27203400
 C                 -1.05994100   -1.07707400   -1.70506400
 C                 -0.23190700   -1.94146900   -2.46429200
 C                 -0.72015800   -2.64203900   -3.56427600
 C                 -2.02652900   -2.47868600   -3.98892400
 C                 -2.83305200   -1.58125700   -3.31717400
 C                 -2.36633200   -0.88748800   -2.19860400
 C                  1.22726500   -2.09176700   -2.20432600
 C                  1.70435500   -3.08176500   -1.34426800
 C                  3.06532000   -3.14995300   -1.06951600
 C                  3.97110700   -2.28759500   -1.67272600
 C                  3.48817200   -1.38662100   -2.61431200
 C                  2.13053800   -1.27285100   -2.89207900
 C                  0.75199800   -4.07045700   -0.75331500
 C                  5.42890000   -2.31747900   -1.31726700
 C                  1.64731600   -0.31088100   -3.93649100
 C                 -3.33797900    0.09904000   -1.64660100
 C                 -4.48279500   -0.37008000   -0.97845600
 C                 -5.47835000    0.52568700   -0.61617300
 C                 -5.39779700    1.87706400   -0.93883400
 C                 -4.27704300    2.31713700   -1.62214400
 C                 -3.23818800    1.45746900   -1.97499200
 C                 -4.66341600   -1.83514700   -0.71426500
 C                 -6.47897800    2.82984600   -0.52541000
 C                 -2.08275900    2.02184600   -2.74781500
 H                 -0.04804000   -3.30337300   -4.10251600
 H                 -2.40036600   -3.01989800   -4.85145900
 H                 -3.84321000   -1.39131900   -3.66522600
 H                  0.35889100   -4.73494200   -1.52912900
 H                 -0.11044900   -3.58040000   -0.30264600
 H                  1.23658700   -4.68465200    0.00534000
 H                  3.42435600   -3.89929000   -0.36931300
 H                  5.73268300   -3.30096800   -0.95266600
 H                  5.65445900   -1.59126300   -0.52838800
 H                  6.05521100   -2.06683700   -2.17699100
 H                  4.19036000   -0.75598200   -3.15249500
 H                  2.47360800    0.27403100   -4.34554000
 H                  1.16412600   -0.83880400   -4.76304200
 H                  0.90754700    0.37949500   -3.52486500
 H                 -4.96426200   -2.36028000   -1.62547700
 H                 -3.73895700   -2.30253200   -0.37497300
 H                 -5.43703600   -2.00176500    0.03622100
 H                 -6.35099000    0.15538800   -0.08523200
 H                 -6.39344300    3.08007400    0.53760100
 H                 -7.47162800    2.39845200   -0.67530000
 H                 -6.42379300    3.76299000   -1.08909100
 H                 -4.19923300    3.36491700   -1.89721700
 H                 -2.44237700    2.55498200   -3.63244100
 H                 -1.38850200    1.24867200   -3.06997000
 H                 -1.52711400    2.73683800   -2.13551600
 P                  1.05591300    1.76157700   -1.07754700
 C                  1.99948000    0.56739800   -0.27670800
 O                  1.43990300   -0.53519800    0.22428200
 C                  3.40065300    0.72498400    0.07069100
 N                  4.37057600    1.31235900   -0.65886400
 C                  5.56936800    1.28410400    0.03671800
 C                  5.32208800    0.66177700    1.21992500
 N                  3.97817200    0.32406400    1.22240200
 C                  4.19783200    1.90485200   -1.96636000
 C                  6.82410700    1.83496900   -0.52189200
 C                  6.21607900    0.34500200    2.35591700
 C                  3.29246200   -0.24250700    2.37075900
 H                  3.35109100    1.42954300   -2.45447100
 H                  5.10671900    1.75486500   -2.54745900
 H                  3.97902000    2.97026500   -1.87611400
 H                  7.14511100    1.28718600   -1.41298800
 H                  7.62312900    1.76496100    0.21494800
 H                  6.71488200    2.88687000   -0.79902100
 H                  7.23461200    0.65913000    2.13225000
 H                  6.23363300   -0.72848600    2.56344200
 H                  5.90286700    0.85281100    3.27262300
 H                  3.59134500   -1.28173000    2.50935400
 H                  3.54751400    0.33533400    3.25904700
 H                  2.22217300   -0.20934100    2.19757100
 Al                -0.30307200   -0.01261000   -0.17207600
123
R2Ga-PCO-NHC
 C                 -0.74722400    0.33264200    1.79345200
 C                 -0.54050900    1.61434400    2.34507800
 C                 -0.33989600    1.78505400    3.71434600
 C                 -0.34851600    0.70218700    4.57523000
 C                 -0.61565700   -0.55358000    4.06211400
 C                 -0.82588100   -0.74395200    2.69450700
 C                 -0.63294000    2.85169100    1.52920500
 C                  0.47656000    3.67592000    1.30751000
 C                  0.32560800    4.81823400    0.52753200
 C                 -0.89864600    5.17409100   -0.01955000
 C                 -2.00308100    4.38248200    0.27647600
 C                 -1.89386700    3.23542200    1.05153100
 C                  1.81798500    3.36133000    1.90224600
 C                 -1.02728400    6.36799800   -0.91824000
 C                 -3.11855800    2.45571400    1.42351500
 C                 -1.25812600   -2.11546400    2.31097400
 C                 -0.36643200   -3.19299200    2.29565900
 C                 -0.86046800   -4.47764100    2.09289400
 C                 -2.21121500   -4.72220400    1.89047200
 C                 -3.08400200   -3.64189900    1.93517300
 C                 -2.63316800   -2.34684900    2.15880400
 C                  1.10573300   -2.97751400    2.47724200
 C                 -2.71256100   -6.10813300    1.61255500
 C                 -3.61161500   -1.22134900    2.30725800
 H                 -0.19538900    2.78874600    4.10033400
 H                 -0.18746100    0.84079200    5.63905300
 H                 -0.69058900   -1.41045500    4.72434600
 H                  1.93611600    2.29047000    2.05985800
 H                  2.61985700    3.70559800    1.24621400
 H                  1.94142900    3.85383400    2.87296500
 H                  1.19763300    5.43388700    0.32575600
 H                 -0.27029800    7.12211400   -0.69282100
 H                 -2.01099700    6.83360600   -0.82541800
 H                 -0.90028800    6.07929300   -1.96702200
 H                 -2.98151500    4.67148700   -0.09490300
 H                 -3.09007600    2.16441400    2.47522600
 H                 -4.01597900    3.04703800    1.24627000
 H                 -3.20905900    1.53822600    0.84034900
 H                  1.31499800   -2.42134500    3.39429800
 H                  1.51229400   -2.39487100    1.64684500
 H                  1.63413600   -3.93120800    2.52691200
 H                 -0.16372200   -5.31071200    2.07978900
 H                 -2.75089000   -6.29856600    0.53484800
 H                 -2.06087300   -6.86436800    2.05511300
 H                 -3.72132800   -6.25407400    2.00489800
 H                 -4.14975400   -3.81396200    1.81664400
 H                 -4.63679200   -1.59182200    2.29844200
 H                 -3.50759800   -0.48868300    1.50611600
 H                 -3.44413200   -0.68291600    3.24327700
 C                 -1.08967600   -1.07421800   -1.69323900
 C                 -0.24983200   -1.92903400   -2.44235900
 C                 -0.74072400   -2.64678800   -3.53050300
 C                 -2.05226100   -2.50441300   -3.94629000
 C                 -2.86514000   -1.60955800   -3.27908700
 C                 -2.40058300   -0.89737000   -2.17104400
 C                  1.21268800   -2.05915000   -2.19527000
 C                  1.70893600   -3.04543000   -1.34196600
 C                  3.07534600   -3.11148900   -1.09653300
 C                  3.96662500   -2.25005000   -1.72195900
 C                  3.46233800   -1.35031800   -2.65325900
 C                  2.09892200   -1.23835300   -2.90199200
 C                  0.77093400   -4.03450700   -0.73012500
 C                  5.43199600   -2.27897300   -1.39931300
 C                  1.59251300   -0.27871400   -3.93720300
 C                 -3.37189400    0.09112600   -1.62531500
 C                 -4.52506900   -0.37248200   -0.96948600
 C                 -5.51654900    0.53011300   -0.61075100
 C                 -5.42369200    1.88130800   -0.92791200
 C                 -4.29391800    2.31594500   -1.60126700
 C                 -3.25753600    1.45120000   -1.94584900
 C                 -4.71991700   -1.83670200   -0.70871300
 C                 -6.49916400    2.84242100   -0.51915300
 C                 -2.08094000    2.01091100   -2.68904300
 H                 -0.06418500   -3.30470000   -4.06707000
 H                 -2.42535600   -3.05901000   -4.80047100
 H                 -3.87895000   -1.43376300   -3.62324800
 H                  0.37309100   -4.70976300   -1.49426600
 H                 -0.08865100   -3.54521300   -0.27363300
 H                  1.26877100   -4.63782300    0.02855200
 H                  3.45001500   -3.85804800   -0.40163400
 H                  5.74723800   -3.26584700   -1.05395100
 H                  5.67261500   -1.56214300   -0.60636200
 H                  6.03804300   -2.01516200   -2.26952100
 H                  4.15166600   -0.71895700   -3.20689100
 H                  2.40781600    0.31478800   -4.35566200
 H                  1.10251900   -0.80914200   -4.75835500
 H                  0.85478000    0.40522500   -3.51180800
 H                 -5.04013700   -2.35507900   -1.61719800
 H                 -3.79699900   -2.31649500   -0.38259700
 H                 -5.48628100   -1.99623500    0.05074500
 H                 -6.39597700    0.16446300   -0.08796500
 H                 -6.37005600    3.15168100    0.52387700
 H                 -7.49106800    2.39231100   -0.60141300
 H                 -6.48100900    3.74477000   -1.13335000
 H                 -4.20712300    3.36369900   -1.87331400
 H                 -2.41690000    2.68101700   -3.48430300
 H                 -1.46484800    1.22951200   -3.13042200
 H                 -1.44607700    2.59515600   -2.01725700
 P                  1.11289200    1.72361100   -1.03609300
 C                  2.07376400    0.53986700   -0.23073200
 O                  1.53161600   -0.54532300    0.28031600
 C                  3.48475500    0.71418600    0.08305600
 N                  4.43408700    1.31099100   -0.66659900
 C                  5.65065000    1.28208000   -0.00235200
 C                  5.43635300    0.64933800    1.18166300
 N                  4.09439000    0.30621800    1.21591900
 C                  4.22529500    1.91817800   -1.96203500
 C                  6.88853600    1.84206300   -0.58885000
 C                  6.36065000    0.32561100    2.29116600
 C                  3.44079500   -0.27845500    2.37373600
 H                  3.36545700    1.44699900   -2.43235700
 H                  5.11840400    1.77759300   -2.56937000
 H                  4.00693800    2.98206800   -1.85341500
 H                  7.18749700    1.30325300   -1.49298800
 H                  7.70699300    1.76801700    0.12596800
 H                  6.76897100    2.89602400   -0.85368600
 H                  7.37083300    0.65105700    2.04676000
 H                  6.39200400   -0.75026800    2.48440000
 H                  6.06587800    0.81895400    3.22174600
 H                  3.76711900   -1.31058700    2.50555400
 H                  3.69463500    0.30373700    3.25975200
 H                  2.36824500   -0.27204200    2.21044700
 Ga                -0.36722400    0.02219800   -0.16880800
123
R2In-PCO-NHC
 C                 -0.72501700    0.38581100    1.98732000
 C                 -0.53337700    1.67554000    2.51468200
 C                 -0.33438400    1.86515300    3.88100400
 C                 -0.32724000    0.78712600    4.75008000
 C                 -0.56145800   -0.48190800    4.25091900
 C                 -0.76848700   -0.68991700    2.88490600
 C                 -0.61641400    2.87413000    1.64415700
 C                  0.51096700    3.65680100    1.36855500
 C                  0.38806200    4.73471300    0.49949400
 C                 -0.82397700    5.06252800   -0.09323200
 C                 -1.94309300    4.31132200    0.24381400
 C                 -1.86257800    3.22785500    1.11045200
 C                  1.84345900    3.34385800    1.98268200
 C                 -0.91645700    6.17740300   -1.09200800
 C                 -3.10373900    2.48063600    1.49849900
 C                 -1.14668100   -2.07193300    2.48602300
 C                 -0.21288900   -3.11490200    2.48156300
 C                 -0.65463800   -4.41633600    2.27208700
 C                 -1.98819600   -4.70886700    2.02201700
 C                 -2.89869600   -3.65939900    2.02280300
 C                 -2.50452100   -2.34950900    2.27070900
 C                  1.25100600   -2.84091100    2.65303200
 C                 -2.42736400   -6.11237100    1.72816200
 C                 -3.52911200   -1.25928800    2.36877400
 H                 -0.20181300    2.87371300    4.25876500
 H                 -0.17177700    0.93858200    5.81297500
 H                 -0.61000800   -1.33319900    4.92283500
 H                  1.97084600    2.26895200    2.10624300
 H                  2.65257200    3.71723600    1.35286600
 H                  1.94133700    3.80227900    2.97257600
 H                  1.27359200    5.31408200    0.25501100
 H                 -0.68067200    5.81424900   -2.09796500
 H                 -0.21305800    6.98086800   -0.86255200
 H                 -1.92179600    6.60263200   -1.12416100
 H                 -2.90970000    4.57831500   -0.17176600
 H                 -3.07473600    2.18876500    2.54935800
 H                 -3.98658800    3.09575600    1.32710100
 H                 -3.22953300    1.56576700    0.91592600
 H                  1.44760000   -2.23945900    3.54348000
 H                  1.63073100   -2.28036200    1.79404000
 H                  1.81282600   -3.77323900    2.73494500
 H                  0.07204500   -5.22369500    2.28063100
 H                 -2.36544800   -6.32152600    0.65500000
 H                 -1.79708200   -6.84293200    2.23972000
 H                 -3.46218100   -6.27976800    2.03401700
 H                 -3.95114900   -3.86824100    1.85479000
 H                 -4.53855100   -1.67007600    2.34105200
 H                 -3.43466500   -0.54015200    1.55340500
 H                 -3.40749600   -0.69316400    3.29519300
 C                 -1.23107400   -1.05610400   -1.86350300
 C                 -0.39327600   -1.88943600   -2.62729000
 C                 -0.87852400   -2.53870000   -3.76039200
 C                 -2.18402900   -2.35155900   -4.18171000
 C                 -3.00210000   -1.49320300   -3.47075600
 C                 -2.53723000   -0.84468400   -2.32458300
 C                  1.04310600   -2.08428100   -2.29583200
 C                  1.42259700   -3.05792600   -1.37016500
 C                  2.76603600   -3.20005000   -1.04333900
 C                  3.74353000   -2.41729600   -1.64101300
 C                  3.35214400   -1.51122200   -2.61925400
 C                  2.01653100   -1.32660900   -2.95645200
 C                  0.38574400   -3.94604500   -0.76007300
 C                  5.18238700   -2.52157400   -1.22858700
 C                  1.62596400   -0.33490500   -4.01042700
 C                 -3.49233900    0.09853500   -1.68425800
 C                 -4.56843600   -0.41192700   -0.94286500
 C                 -5.54405200    0.45784100   -0.47361500
 C                 -5.50314400    1.81916400   -0.75518700
 C                 -4.43690300    2.30273700   -1.49872300
 C                 -3.41762600    1.47184800   -1.95546200
 C                 -4.68636500   -1.88703400   -0.69801300
 C                 -6.56407800    2.74132000   -0.23365200
 C                 -2.28540700    2.05722100   -2.74721400
 H                 -0.20987000   -3.18650800   -4.31877000
 H                 -2.55407600   -2.85556800   -5.06798600
 H                 -4.01687200   -1.30282200   -3.80531900
 H                 -0.13596800   -4.51948600   -1.53174500
 H                 -0.37823600   -3.37326800   -0.23213800
 H                  0.83173400   -4.64431400   -0.05345300
 H                  3.05154800   -3.93864500   -0.29974000
 H                  5.40448700   -3.49706600   -0.79116300
 H                  5.42894800   -1.76179700   -0.47851600
 H                  5.85474800   -2.36891000   -2.07651800
 H                  4.11042700   -0.93129400   -3.13748500
 H                  2.50464800    0.15951700   -4.42914500
 H                  1.08207400   -0.81369600   -4.82839100
 H                  0.96837200    0.43206500   -3.59152900
 H                 -4.96532100   -2.41468200   -1.61440700
 H                 -3.73839400   -2.31563100   -0.36821900
 H                 -5.44631100   -2.09689300    0.05550900
 H                 -6.36801000    0.05865500    0.11123400
 H                 -6.40920000    2.95241900    0.82983400
 H                 -7.55975000    2.30256800   -0.33311100
 H                 -6.55735700    3.69558800   -0.76348900
 H                 -4.39154600    3.36149500   -1.73484200
 H                 -2.58540100    2.99951000   -3.20881200
 H                 -1.94328400    1.37440200   -3.52604400
 H                 -1.42353600    2.27104100   -2.10711200
 P                  1.30741700    1.76934300   -1.08001800
 C                  2.22759500    0.55533500   -0.25992200
 O                  1.71781800   -0.50681200    0.29729000
 C                  3.66043800    0.72406000   -0.00353700
 N                  4.60576200    1.23319000   -0.81989200
 C                  5.84165200    1.20594900   -0.19171400
 C                  5.64434800    0.66345300    1.03876700
 N                  4.29383200    0.36943600    1.13450300
 C                  4.38424700    1.75604600   -2.14997300
 C                  7.07702500    1.68474800   -0.85128100
 C                  6.59094000    0.38528500    2.14186900
 C                  3.66168900   -0.12810400    2.34345000
 H                  3.46037000    1.33384600   -2.53832900
 H                  5.22862100    1.48747900   -2.78411900
 H                  4.26835900    2.84078600   -2.11765000
 H                  7.33310100    1.07559000   -1.72330100
 H                  7.91453300    1.63614700   -0.15653500
 H                  6.97909000    2.72055300   -1.18715700
 H                  7.59993600    0.67832500    1.85515900
 H                  6.60982300   -0.67848900    2.39500800
 H                  6.32718100    0.93502300    3.04980000
 H                  4.03125800   -1.12873500    2.57045700
 H                  3.88807900    0.54328800    3.17243800
 H                  2.59094200   -0.18244700    2.17584600
 In                -0.43634200    0.08102100   -0.16948600
123
R2Tl-PCO-NHC
 C                 -0.29773200    0.43800000    1.95159800
 C                 -0.09485700    1.76323500    2.36657900
 C                  0.38400400    2.02341200    3.65025800
 C                  0.65354400    0.98790000    4.52937400
 C                  0.40683100   -0.31672300    4.13740600
 C                 -0.07383900   -0.60565800    2.85785200
 C                 -0.45732700    2.90976300    1.49563700
 C                  0.51237700    3.79578000    1.00579300
 C                  0.12500300    4.81182600    0.14147800
 C                 -1.20065600    4.99407300   -0.22946400
 C                 -2.15519200    4.15542000    0.32852200
 C                 -1.80880800    3.11808900    1.18694000
 C                  1.95625600    3.67781700    1.39395200
 C                 -1.58692600    6.05193000   -1.21957200
 C                 -2.88893100    2.27789000    1.80209300
 C                 -0.42779000   -2.02429600    2.58126300
 C                  0.55313400   -3.02535500    2.51569900
 C                  0.15639600   -4.35373100    2.42087500
 C                 -1.18085700   -4.72226800    2.35770000
 C                 -2.13687100   -3.71777400    2.41683800
 C                 -1.78524700   -2.37788600    2.54570200
 C                  2.01404300   -2.69034900    2.52447800
 C                 -1.57713400   -6.15719300    2.18226200
 C                 -2.85734600   -1.34281200    2.71249400
 H                  0.52238300    3.05378700    3.96018100
 H                  1.02082100    1.19841200    5.52815700
 H                  0.56120300   -1.13395300    4.83463000
 H                  2.22373100    2.64204800    1.58739100
 H                  2.59842100    4.05197800    0.59536900
 H                  2.16752000    4.25468600    2.30140900
 H                  0.88764700    5.46639500   -0.27032400
 H                 -1.46684200    5.68392400   -2.24397600
 H                 -0.96311700    6.94294200   -1.11927900
 H                 -2.63034400    6.35007800   -1.09797700
 H                 -3.20339200    4.31201600    0.09719800
 H                 -2.61078900    1.93888200    2.79999100
 H                 -3.81593200    2.84757900    1.86959500
 H                 -3.10676700    1.38932100    1.20607100
 H                  2.29643300   -2.14078400    3.42566100
 H                  2.25747600   -2.06360500    1.66317900
 H                  2.61560500   -3.59992700    2.48024900
 H                  0.92113100   -5.12405900    2.37461700
 H                 -1.62740900   -6.41684400    1.11925200
 H                 -0.85554900   -6.83106400    2.64894000
 H                 -2.56044700   -6.35649200    2.61308700
 H                 -3.18986100   -3.98231000    2.38895600
 H                 -3.83065900   -1.81340000    2.85395300
 H                 -2.92715700   -0.68452100    1.84541800
 H                 -2.65135500   -0.70072800    3.57170200
 C                 -1.49157700   -1.06777500   -1.86269400
 C                 -0.72660400   -1.87879000   -2.71305100
 C                 -1.30068100   -2.41251300   -3.86423900
 C                 -2.61873100   -2.14023800   -4.19268400
 C                 -3.37198400   -1.33331400   -3.35871400
 C                 -2.81871000   -0.79327800   -2.19571100
 C                  0.68254100   -2.21498900   -2.39173500
 C                  0.93922700   -3.18829900   -1.42103300
 C                  2.25455200   -3.45729900   -1.06502100
 C                  3.31657800   -2.79216500   -1.66124700
 C                  3.04122200   -1.89144500   -2.68222200
 C                  1.73885300   -1.59047800   -3.06259700
 C                 -0.19373600   -3.94246100   -0.79505500
 C                  4.72162200   -2.99912100   -1.18164400
 C                  1.47184200   -0.60332100   -4.15828500
 C                 -3.71296700    0.04763100   -1.35924300
 C                 -4.55682800   -0.57582900   -0.43005900
 C                 -5.49802100    0.18936600    0.24778700
 C                 -5.64302000    1.55026800    0.00215500
 C                 -4.79243800    2.14704700   -0.91849500
 C                 -3.81113800    1.42493300   -1.58992700
 C                 -4.46707600   -2.05626600   -0.20550600
 C                 -6.65980000    2.35966800    0.74991900
 C                 -2.88547700    2.11193100   -2.54996300
 H                 -0.69826900   -3.05336600   -4.50010200
 H                 -3.05688900   -2.55764600   -5.09267900
 H                 -4.40649100   -1.10945100   -3.59891500
 H                 -0.92151200   -4.25105700   -1.54868300
 H                 -0.73301300   -3.33359200   -0.06548000
 H                  0.17195400   -4.82652100   -0.27526200
 H                  2.44929700   -4.19441700   -0.29187600
 H                  4.87133200   -4.00833600   -0.79206100
 H                  4.95025800   -2.29883100   -0.37004300
 H                  5.44933000   -2.82875900   -1.97859600
 H                  3.86552200   -1.40206800   -3.19362700
 H                  2.40539600   -0.22585700   -4.58006200
 H                  0.89064700   -1.04780400   -4.96963200
 H                  0.90035800    0.24746900   -3.77585700
 H                 -4.77621900   -2.60555000   -1.09921200
 H                 -3.44236700   -2.36738000    0.00923300
 H                 -5.10468800   -2.36510700    0.62356100
 H                 -6.14668000   -0.29403300    0.97278600
 H                 -6.29680000    2.61190600    1.75205900
 H                 -7.59554300    1.81002700    0.87470400
 H                 -6.88008300    3.29641800    0.23472400
 H                 -4.89162600    3.20892200   -1.12122500
 H                 -3.20985800    3.13616300   -2.73734500
 H                 -2.82889300    1.57904400   -3.50156100
 H                 -1.86699000    2.15758000   -2.15189000
 P                  1.26680700    1.63768100   -1.31385000
 C                  2.27510900    0.50444900   -0.47214600
 O                  1.90477000   -0.56397500    0.13524900
 C                  3.68957500    0.85446000   -0.24840800
 N                  4.60547100    1.28419700   -1.13568800
 C                  5.81721400    1.50878600   -0.49680000
 C                  5.63144200    1.19715700    0.81312500
 N                  4.31351800    0.78778800    0.94419300
 C                  4.36547600    1.51000700   -2.54392400
 C                  7.01686700    1.98291700   -1.22276600
 C                  6.55744100    1.24635800    1.96661900
 C                  3.68036300    0.45903300    2.20908300
 H                  3.43183000    1.02092700   -2.81226200
 H                  5.19503400    1.10379700   -3.12315700
 H                  4.25675600    2.57732200   -2.74359600
 H                  7.35657400    1.25498100   -1.96558600
 H                  7.83593300    2.14988900   -0.52429500
 H                  6.82470800    2.92376600   -1.74574600
 H                  7.54173000    1.58515600    1.64608300
 H                  6.67535800    0.26257500    2.42956600
 H                  6.20132600    1.93304500    2.73984600
 H                  4.15098100   -0.42426700    2.64104900
 H                  3.77769800    1.29916400    2.89689000
 H                  2.63170200    0.24209200    2.02938800
 Tl                -0.51337000    0.02453100   -0.21439600
124
R2Ga-PCO-NHC-Te
 Ga                 0.43051300   -0.01124700   -0.20628400
 C                  0.55978600   -0.05984600    1.81864900
 C                  0.95159900    1.09676200    2.52894300
 C                  0.61897300    1.26487500    3.87331700
 C                 -0.08153800    0.29278300    4.56245600
 C                 -0.40271400   -0.88137800    3.90738100
 C                 -0.08667400   -1.07206600    2.55953100
 C                  1.84151300    2.13427900    1.94723800
 C                  1.40872200    3.44979400    1.73915300
 C                  2.29726800    4.38027800    1.21788100
 C                  3.60604800    4.04332700    0.89649900
 C                  4.03318600    2.75095900    1.16939300
 C                  3.17810600    1.79575700    1.70835700
 C                 -0.00606500    3.85282600    2.01979100
 C                  4.51994400    5.03971700    0.24875600
 C                  3.70629700    0.44628400    2.08695000
 C                 -0.36299300   -2.45889600    2.08240200
 C                 -1.66910400   -2.92579600    1.87877600
 C                 -1.88233500   -4.28580200    1.69113100
 C                 -0.83767900   -5.20027700    1.67845900
 C                  0.44844300   -4.72216400    1.88772200
 C                  0.70065700   -3.37303600    2.11248300
 C                 -2.83841700   -1.99058800    1.89332600
 C                 -1.08754300   -6.65235400    1.40407200
 C                  2.08034100   -2.91993900    2.48050500
 H                  0.95250100    2.16284300    4.38258000
 H                 -0.33186300    0.42782700    5.60938200
 H                 -0.88679300   -1.69067500    4.44498800
 H                  1.94442900    5.38855200    1.02260900
 H                  5.06605000    2.47695900    0.97653600
 H                 -0.70263400    3.18786500    1.50597400
 H                 -0.19670000    4.86715600    1.66704100
 H                 -0.23886500    3.81230100    3.08760000
 H                  4.34901800    6.04854900    0.63117000
 H                  5.56907300    4.78486000    0.41168100
 H                  4.35146800    5.06910700   -0.83301700
 H                  4.79230300    0.47065500    2.16468500
 H                  3.44911500   -0.31175400    1.34616400
 H                  3.29271000    0.11739700    3.04188400
 H                 -2.89825400   -4.63929000    1.53889500
 H                  1.28025500   -5.42024400    1.90464500
 H                 -3.75819700   -2.51705300    1.63700800
 H                 -2.96614900   -1.54707900    2.88403500
 H                 -2.69051200   -1.18356700    1.17459700
 H                 -1.03663200   -6.85736600    0.32909000
 H                 -2.07722100   -6.95977900    1.74846600
 H                 -0.34311900   -7.28560000    1.89095300
 H                  2.08445000   -2.48118000    3.48230100
 H                  2.78267700   -3.75347700    2.46628100
 H                  2.45015400   -2.14939100    1.80546300
 C                  0.92499600   -1.14619900   -1.80346800
 C                  2.26983700   -1.29273300   -2.19154000
 C                  2.60350700   -1.68142700   -3.49029400
 C                  1.62817100   -1.95554000   -4.42998600
 C                  0.30137500   -1.88146100   -4.04818500
 C                 -0.05250200   -1.48589900   -2.76086200
 C                  3.43597600   -1.17807400   -1.27126500
 C                  3.77767000   -2.31981500   -0.52434400
 C                  4.95896400   -2.33003100    0.20373200
 C                  5.83598000   -1.24997300    0.18788300
 C                  5.49882400   -0.14787300   -0.58072000
 C                  4.31374600   -0.08988100   -1.31127200
 C                  2.92427500   -3.55013500   -0.59548500
 C                  7.09183400   -1.26957800    1.00613500
 C                  4.03772200    1.12914200   -2.13729100
 C                 -1.49657200   -1.53749900   -2.42524700
 C                 -1.95807000   -2.62614200   -1.67822900
 C                 -3.29912800   -2.67929000   -1.31716200
 C                 -4.19595100   -1.69770600   -1.71592600
 C                 -3.73645200   -0.69577100   -2.56237800
 C                 -2.39999600   -0.59711100   -2.92872800
 C                 -1.02644700   -3.74827600   -1.33587600
 C                 -5.61904800   -1.70752400   -1.24144700
 C                 -1.94001400    0.47551400   -3.86887300
 H                  3.65319500   -1.78016600   -3.74753100
 H                  1.89938400   -2.25128700   -5.43749100
 H                 -0.48503300   -2.14684400   -4.74727000
 H                  5.21466300   -3.21557300    0.77854300
 H                  6.17875900    0.69845400   -0.62278400
 H                  2.90409300   -3.94166000   -1.61656200
 H                  1.88823500   -3.34450900   -0.32638100
 H                  3.30525300   -4.32954200    0.06487500
 H                  6.88117800   -1.00351300    2.04777000
 H                  7.54973700   -2.26136400    1.01292100
 H                  7.82606700   -0.55626400    0.62700300
 H                  3.80357000    1.97982400   -1.48942000
 H                  4.91485200    1.40438800   -2.72862200
 H                  3.20085300    0.97974600   -2.81818400
 H                 -3.64889100   -3.51533400   -0.71961400
 H                 -4.44554000    0.01965900   -2.96441800
 H                 -0.40956000   -4.01169600   -2.19745700
 H                 -0.34448600   -3.47774300   -0.52812700
 H                 -1.58382900   -4.62837200   -1.01932100
 H                 -5.96241000   -2.71963400   -1.01713000
 H                 -5.72440700   -1.11734200   -0.32345900
 H                 -6.29365800   -1.27866300   -1.98681800
 H                 -2.71326700    1.23080200   -4.02022000
 H                 -1.69242700    0.05823800   -4.84933600
 H                 -1.03975400    0.97055000   -3.49860000
 P                 -1.49677300    2.89798800   -1.17470700
 C                 -2.08679100    1.48316700   -0.39332400
 O                 -1.49239900    0.36698100   -0.07492200
 C                 -3.42480900    1.61028000    0.18473100
 N                 -3.72522100    1.34943900    1.47283100
 C                 -5.08170000    1.52578800    1.68699700
 C                 -5.62085200    1.91312700    0.50112800
 N                 -4.57906600    1.96340100   -0.41551600
 C                 -2.73656000    1.24901900    2.53189700
 C                 -5.70643700    1.29706600    3.00920400
 C                 -7.01941200    2.21305500    0.12093400
 C                 -4.72685100    2.40919100   -1.78214400
 H                 -1.81880700    0.83338700    2.12948900
 H                 -3.10518100    0.59616800    3.31688500
 H                 -2.54061000    2.24074900    2.94217300
 H                 -5.56648400    0.26446300    3.34107200
 H                 -5.28254700    1.95225000    3.77506000
 H                 -6.77709000    1.49030600    2.95833200
 H                 -7.66343600    2.16719300    0.99810500
 H                 -7.11408100    3.21253100   -0.31212700
 H                 -7.40219500    1.49533400   -0.61062600
 H                 -4.81467100    3.49662100   -1.81541000
 H                 -5.61325500    1.95333900   -2.22129400
 H                 -3.83745500    2.11887000   -2.33483500
 Te                 0.81865800    2.31720500   -1.49494700
124
R2Ga-PCO-NHC-Te
 In                 0.53606300   -0.05500300   -0.16386400
 C                  0.45936800   -0.06826000    2.02999400
 C                  0.70711700    1.12688800    2.73161400
 C                  0.30087500    1.26677800    4.05869100
 C                 -0.34318000    0.23348000    4.71653300
 C                 -0.53798400   -0.96687700    4.05595700
 C                 -0.13620000   -1.13254300    2.72801900
 C                  1.49572300    2.23210100    2.12982000
 C                  0.92906400    3.48817400    1.87239500
 C                  1.71410500    4.48011300    1.30234500
 C                  3.04486000    4.26224800    0.96844000
 C                  3.59993100    3.02793800    1.27232100
 C                  2.85274900    2.01386700    1.86311900
 C                 -0.52372600    3.75338700    2.12115100
 C                  3.84072400    5.31800400    0.26282700
 C                  3.52333300    0.72950800    2.24720500
 C                 -0.26365700   -2.52075200    2.20065000
 C                 -1.51334900   -3.09177400    1.92165400
 C                 -1.59236200   -4.45299600    1.65397800
 C                 -0.46663400   -5.26533200    1.63037500
 C                  0.76408200   -4.68130400    1.89724400
 C                  0.88373200   -3.32866700    2.19793000
 C                 -2.76106700   -2.26251300    1.92102300
 C                 -0.57130400   -6.71803500    1.27696900
 C                  2.21603800   -2.76551600    2.59040100
 H                  0.52464700    2.19134500    4.58062600
 H                 -0.65204700    0.34756000    5.75023500
 H                 -0.98208400   -1.80987700    4.57610900
 H                  1.25891600    5.43846300    1.07151800
 H                  4.64942000    2.84662500    1.06149300
 H                 -1.13560800    3.13287100    1.46090900
 H                 -0.76782600    4.79490300    1.90836400
 H                 -0.81664100    3.53210100    3.14947000
 H                  3.62305700    6.31431800    0.65459200
 H                  4.91373600    5.13983300    0.35643500
 H                  3.59738400    5.32845100   -0.80500300
 H                  4.59254500    0.88792900    2.38484400
 H                  3.41112100   -0.03539500    1.47635200
 H                  3.10609400    0.32313100    3.16904800
 H                 -2.56532000   -4.88964700    1.44663900
 H                  1.65770400   -5.29841100    1.89595800
 H                 -3.62554500   -2.86522000    1.63999000
 H                 -2.94963900   -1.83966600    2.91061700
 H                 -2.66888000   -1.43741600    1.21147500
 H                 -0.45555800   -6.86271700    0.19724700
 H                 -1.54261200   -7.12921100    1.55949900
 H                  0.20618400   -7.30644400    1.76840700
 H                  2.16337300   -2.29570700    3.57592700
 H                  2.97571900   -3.54698400    2.61829400
 H                  2.55121600   -1.99250500    1.89864100
 C                  1.20502700   -1.17732100   -1.91973700
 C                  2.56608900   -1.21912600   -2.24636400
 C                  2.97323700   -1.58750200   -3.53002200
 C                  2.04551600   -1.92298100   -4.50008800
 C                  0.69885100   -1.92138000   -4.17652200
 C                  0.27479100   -1.55428700   -2.90243400
 C                  3.64934600   -0.96952300   -1.25725600
 C                  4.05157300   -2.04156000   -0.43973400
 C                  5.15799200   -1.88999200    0.38289500
 C                  5.89555200   -0.70903800    0.40552700
 C                  5.48585700    0.33284600   -0.40945800
 C                  4.37020100    0.22798500   -1.23912600
 C                  3.33209500   -3.35524600   -0.51017400
 C                  7.07577200   -0.56365400    1.31851000
 C                  3.99091700    1.39803400   -2.09592100
 C                 -1.16900700   -1.65045000   -2.57720600
 C                 -1.59208800   -2.71395800   -1.76985800
 C                 -2.92743900   -2.79110000   -1.39563000
 C                 -3.85703500   -1.85643600   -1.83124200
 C                 -3.43268900   -0.87463700   -2.71669400
 C                 -2.10210000   -0.74834100   -3.09733300
 C                 -0.62466700   -3.78192100   -1.35869600
 C                 -5.27518000   -1.89136200   -1.34358800
 C                 -1.68729400    0.32581800   -4.05643300
 H                  4.03458300   -1.61297800   -3.75530700
 H                  2.37083000   -2.20256400   -5.49617100
 H                 -0.04083800   -2.22059500   -4.91190900
 H                  5.46535100   -2.72192600    1.01014300
 H                  6.04944800    1.26157300   -0.40812500
 H                  3.38733600   -3.77268000   -1.51927300
 H                  2.27052100   -3.24791800   -0.28169100
 H                  3.76359700   -4.07461600    0.18641300
 H                  6.75161900   -0.42366500    2.35521000
 H                  7.70943400   -1.45366200    1.29698400
 H                  7.68782000    0.29734400    1.04431600
 H                  3.68446200    2.24053300   -1.46802500
 H                  4.83955400    1.73305700   -2.69846400
 H                  3.16814100    1.16090300   -2.76886800
 H                 -3.24596800   -3.60800100   -0.75609100
 H                 -4.16172700   -0.18873700   -3.13344700
 H                  0.06559900   -4.01639300   -2.17064200
 H                 -0.01866200   -3.47385900   -0.50423100
 H                 -1.15555700   -4.68873000   -1.07286300
 H                 -5.60312500   -2.91071800   -1.12853700
 H                 -5.37983400   -1.31465900   -0.41717700
 H                 -5.96205200   -1.46298800   -2.07773800
 H                 -2.47030900    1.07822400   -4.16530700
 H                 -1.48028000   -0.08711700   -5.04835400
 H                 -0.77952900    0.82928900   -3.71820500
 P                 -1.77675600    2.76304800   -1.23717200
 C                 -2.27989500    1.32439200   -0.42310900
 O                 -1.64125500    0.26362300   -0.05257800
 C                 -3.64565600    1.38416700    0.11306600
 N                 -3.96773600    1.09611900    1.39084300
 C                 -5.33835100    1.18902300    1.56541800
 C                 -5.86581600    1.54496100    0.36476500
 N                 -4.80279100    1.66299700   -0.52076400
 C                 -3.01158300    1.02007200    2.48232100
 C                 -5.98615300    0.92169900    2.86918500
 C                 -7.26855600    1.75910100   -0.05570400
 C                 -4.94548100    2.07882100   -1.89770000
 H                 -2.05354600    0.68644600    2.09714300
 H                 -3.36164600    0.31007300    3.22555200
 H                 -2.90163800    2.00388500    2.94014400
 H                 -5.80197800   -0.10349500    3.20255800
 H                 -5.61792800    1.59468800    3.64825500
 H                 -7.06363500    1.05911200    2.78934900
 H                 -7.93339000    1.67611800    0.80304600
 H                 -7.41078300    2.75012900   -0.49513100
 H                 -7.58672300    1.01845200   -0.79532800
 H                 -5.13767900    3.15185600   -1.94881000
 H                 -5.76716900    1.53305800   -2.36068700
 H                 -4.01145700    1.87422700   -2.41503600
 Te                 0.60037300    2.43066300   -1.54035200