118
2 - [Mo2O6Cu2(Lcat)2]2-
  Mo          0.80246183990008      1.34145511839510     -0.48411022308986
  Cu         -2.93564843969285      1.06451239192680     -0.76967914552004
  O           1.37317343743218      1.23234163299769     -2.51148101217889
  O          -1.08935203738559      1.39644856405355     -1.75195220525477
  O          -5.78354444503048      2.50489058034502     -1.33414758227717
  O          -0.28612434800198      0.88700091849072      0.87696591788862
  O           0.86551411084179      3.07812093402897     -0.37720387835807
  O           2.42212916628428      0.80812785762786      0.01045435713492
  N          -3.38117208147906      2.14039612309138      0.85938095440086
  N          -3.91987566114336      0.83807951537425     -2.48282939755040
  N          -4.76745119258416      5.08297536444443     -0.84516216737377
  C           0.46484494383101      1.14031210503859     -3.46961328837111
  C           0.76584223774992      1.01286749744455     -4.83706829056299
  H           1.82302594068381      1.00689098978745     -5.14904272875494
  C          -0.27583335787223      0.88583409619247     -5.79592570726006
  H          -0.02168063906647      0.78920910650878     -6.86374359852684
  C          -1.60580439971066      0.85986518958957     -5.38959634473750
  H          -2.41385658149147      0.72152518653818     -6.12636316843812
  C          -1.96575939095852      0.98553353912607     -4.00189082008213
  C          -0.92026052648206      1.18844122912025     -3.03702429300958
  C          -3.36140521650087      0.80667340838728     -3.67600022367923
  H          -4.01891126619713      0.59406601345251     -4.54694680275504
  C          -5.27325247785809      0.43250716119263     -2.37988180850962
  C          -5.70312820853434     -0.82410480674797     -2.86209174672919
  H          -4.96196690666541     -1.48542535518065     -3.33634456869915
  C          -7.03772361266049     -1.23653753218958     -2.70953587431823
  C          -7.96111463063849     -0.39756414838014     -2.06816296953901
  H          -9.00707438549788     -0.71799899360169     -1.93683011171803
  C          -7.56827058848390      0.86411080783486     -1.57243432447662
  C          -6.23131616771520      1.27162815934206     -1.73904347789256
  C          -8.53981440193603      1.76607123219788     -0.84477947424732
  C          -8.03078173444421      3.18431890720815     -0.68552493467838
  C          -8.91126493279011      4.22546554005053     -0.32258929396773
  H          -9.98017118978255      4.00089728997967     -0.18108945845106
  C          -8.41865971888335      5.52482921834512     -0.14705301931064
  C          -7.05101400479646      5.79749313857861     -0.30736970877025
  H          -6.68976720946489      6.81871128882536     -0.13064314353025
  C          -6.12271624275082      4.78437653388249     -0.67454381302472
  C          -6.66757470412876      3.47154445825215     -0.88563341274064
  C          -4.36423851390711      6.48492462525151     -0.85698312228565
  H          -4.40967076243130      6.97740196148468      0.14380365967837
  H          -3.32082855054504      6.55322803765201     -1.21889820515705
  H          -5.00170558906726      7.06994340123527     -1.55112640516776
  C          -3.71499606996182      4.10074290225866     -0.56911409437507
  H          -3.69662873482204      3.28201378833832     -1.31834865646361
  H          -2.74572679669234      4.63249300663036     -0.66433733081017
  C          -3.76608367436567      3.44544738286313      0.80127252857580
  C          -4.15687113411384      4.14791151881936      1.95682749325400
  H          -4.45912875899547      5.20235080383070      1.87440712911575
  C          -4.14878319318450      3.49830786869599      3.19924929922799
  H          -4.45401699501269      4.03301198741172      4.11209079204883
  C          -3.72918470029920      2.15753498050011      3.25329013715852
  H          -3.69295338408385      1.60587900914461      4.20458645795498
  C          -3.34536905119952      1.52071332642119      2.06790471522073
  H          -2.97229069623824      0.48259734525949      2.06258007353019
  Mo         -0.80242072435962     -1.34165071729391      0.48502541975216
  Cu          2.93567304841876     -1.06505040301102      0.77001766019247
  O          -1.37283254281777     -1.23264753598216      2.51237316664315
  O           1.08960337263482     -1.39679696248584      1.75262045736572
  O           5.78386018671792     -2.50467509257779      1.33426471014916
  O           0.28618887697986     -0.88714585002246     -0.87601498187129
  O          -0.86555056838818     -3.07829694030566      0.37796530163231
  O          -2.42211594223278     -0.80827276512005     -0.00946032343242
  N           3.38057000389484     -2.14125532004588     -0.85897140520362
  N           3.92005321951725     -0.83814118573704      2.48309269083533
  N           4.76830067081232     -5.08294016322661      0.84581938483075
  C          -0.46441233628561     -1.14061603692309      3.47043099464095
  C          -0.76528731216464     -1.01316807185529      4.83790911250529
  H          -1.82244201829669     -1.00720966759542      5.14998191895173
  C           0.27647890514405     -0.88606173342766      5.79666004718792
  H           0.02242786439710     -0.78942531150921      6.86450102996776
  C           1.60640782876639     -0.86000971528238      5.39018969253256
  H           2.41452957420304     -0.72157052009033      6.12686241105829
  C           1.96622514014570     -0.98570928220214      4.00245635263967
  C           0.92064378370448     -1.18875129815418      3.03769805470972
  C           3.36180032178346     -0.80662378859366      3.67635309612189
  H           4.01939965813551     -0.59368003140884      4.54714901365889
  C           5.27328825303821     -0.43222442632855      2.37972276205600
  C           5.70294106378955      0.82461053899816      2.86154525032293
  H           4.96174133413238      1.48580121429898      3.33591928478062
  C           7.03735149683502      1.23743807514254      2.70842182164569
  C           7.96076738418463      0.39864661640689      2.06685489373438
  H           9.00657334086148      0.71939589037815      1.93506365679983
  C           7.56814862094344     -0.86325994256122      1.57151993114678
  C           6.23139709853566     -1.27117886292672      1.73872654307137
  C           8.53975336286529     -1.76501276929590      0.84369674271016
  C           8.03096885650699     -3.18332527604889      0.68430722161019
  C           8.91150388758083     -4.22415128986285      0.32060213009159
  H           9.98026500764161     -3.99935573311245      0.17844967238499
  C           8.41916258283086     -5.52361987806416      0.14506206548627
  C           7.05169823831124     -5.79672365494625      0.30620761822513
  H           6.69060302773880     -6.81799426825345      0.12945978406693
  C           6.12337511494690     -4.78394625920313      0.67422127478671
  C           6.66795812822157     -3.47097889687060      0.88515169769382
  C           4.36553487940125     -6.48502430940492      0.85808178606858
  H           4.40983899280021     -6.97745758381816     -0.14277752134700
  H           3.32261193335005     -6.55367099606344      1.22135436657596
  H           5.00409098901564     -7.06982318041427      1.55139345548711
  C           3.71535472262394     -4.10116567035994      0.56996622487696
  H           3.69705977044429     -3.28221048816258      1.31895961141136
  H           2.74632809824757     -4.63324851211585      0.66581774630993
  C           3.76551433251682     -3.44629501809352     -0.80065127851029
  C           4.15552169989325     -4.14916598260029     -1.95622976449212
  H           4.45785902176870     -5.20356888229013     -1.87363169001008
  C           4.14655219865150     -3.50002217560049     -3.19888321427586
  H           4.45114189041354     -4.03505526299459     -4.11174773142746
  C           3.72692616974797     -2.15926536337958     -3.25311435812164
  H           3.69003142148999     -1.60795739664927     -4.20458669298911
  C           3.34396520017066     -1.52199998403579     -2.06769069735548
  H           2.97097397165892     -0.48384746277199     -2.06251998259692
  H          -9.09972837232288      6.34289634164718      0.13599162276484
  H          -7.35194978312853     -2.22254911891121     -3.08559490539933
  H          -8.75420865475437      1.33882028565156      0.16367336636903
  H          -9.51963497108768      1.77218439359430     -1.36857564289857
  H           9.51963342041498     -1.77100322120316      1.36739610067570
  H           8.75406330741976     -1.33760109826118     -0.16470511937731
  H           7.35140046969066      2.22362248758341      3.08417580576491
  H           9.10029711072376     -6.34140669359408     -0.13863132553136

#=============================END

118
i - [Mo2O6Cu2(Lcat)2]2-
  Mo          0.11784317921213      0.54139649849504      1.07182919669678
  Cu         -3.64464616740427      1.11040907732021      0.47354162156900
  O           0.61202619678634     -0.28820948210222     -0.71422731412518
  O          -1.81724983131376     -0.02812261125299      0.02125074918937
  O          -5.90300954655037      2.38767399070206     -1.46782631649828
  O          -0.85427462793793      0.05133639305139      2.51522655163564
  O          -0.19070933839550      2.21622324482001      0.76528348990766
  O           1.80470088226722      0.55016700979723      1.58951525619866
  N          -3.67119523360975      3.13144589831385      0.74159700499532
  N          -4.63358998121122      0.04709525363285     -0.86984844875936
  N          -4.16775392211081      4.20861645067360     -2.72183497596053
  C          -0.30196138254378     -0.74221779238405     -1.58098895372795
  C           0.00617239408918     -1.36930293621355     -2.79760946945881
  H           1.06130629050718     -1.50433095156748     -3.08289173071136
  C          -1.04212703008205     -1.82415470927022     -3.63896672207368
  H          -0.79639208837068     -2.32050117228333     -4.59097959036581
  C          -2.37458490258860     -1.64139672166177     -3.27009538998558
  H          -3.18706648105436     -1.97939322841874     -3.93369247358404
  C          -2.72688392225533     -0.98983326007875     -2.04315230387254
  C          -1.67051226015258     -0.56742233220499     -1.17332964561005
  C          -4.13251587732378     -0.75428371440340     -1.78436928728995
  H          -4.83781021936932     -1.26054678416396     -2.47755388071050
  C          -6.04775712264415      0.12746549760247     -0.76701114113725
  C          -6.82898571459153     -0.98024734439980     -0.37813444551845
  H          -6.31911427690874     -1.92895437178162     -0.15335294095583
  C          -8.22413455850387     -0.85906134956538     -0.24963739864911
  C          -8.85120396870455      0.37031094083542     -0.50485364551723
  H          -9.94317630292922      0.47044020029184     -0.39754763669331
  C          -8.09822388594203      1.49790864559742     -0.89669199529908
  C          -6.70488999614833      1.36109596438028     -1.03464172414163
  C          -8.73641767875053      2.84785854042968     -1.13967569823255
  C          -7.83663938852015      3.79821695441590     -1.90597035436445
  C          -8.36528117648863      4.94754530996090     -2.53083519202211
  H          -9.44888665388147      5.13783549268880     -2.48032757913257
  C          -7.50965006679587      5.82978290546769     -3.20335008832884
  C          -6.12667986584308      5.59141993817491     -3.24769796605125
  H          -5.48062063794416      6.31789974528181     -3.75730584514370
  C          -5.54441747771161      4.44449853433990     -2.64058782149288
  C          -6.45442887836572      3.54562677472651     -1.98697701923406
  C          -3.37641224337309      5.04076445801852     -3.62187149829117
  H          -3.22935878934859      6.08603887574332     -3.25891820395294
  H          -2.37635054222318      4.58335949214011     -3.74534727974610
  H          -3.84910175609802      5.09321340993075     -4.62390651029800
  C          -3.43090694916093      3.50437261175187     -1.66763454497262
  H          -3.67908932474574      2.42418387523877     -1.62792032691748
  H          -2.35496044741037      3.57109926328658     -1.92931288744305
  C          -3.61691380895410      4.04830622474506     -0.26109553520390
  C          -3.71268908683572      5.42845707543435      0.00290179911628
  H          -3.66176749085038      6.14441287121638     -0.83071063106111
  C          -3.86458858957021      5.87407209407614      1.32321121202157
  H          -3.94099477725771      6.94989213814361      1.54466331380182
  C          -3.90926196613617      4.92016133689225      2.35474849576763
  H          -4.02464225169012      5.21706644231967      3.40793450198780
  C          -3.80242308116458      3.56612532895506      2.02025019018305
  H          -3.81654065367440      2.76389659239813      2.77765061031103
  Mo         -2.74012531339633     -1.03509812717650      2.77048489952751
  Cu          3.02273658710192     -1.20803976153166      1.24690975774525
  O          -1.32468483227197     -2.56285451888633      2.45801381456812
  O           1.28657887395805     -2.17589737639241      1.72223196415865
  O           6.14180584325070     -2.38207121778795      1.12384166991187
  O          -3.90470631949346     -2.10077400394882      2.03239934755396
  O          -2.90161353550003     -1.19619774149477      4.49075472505741
  O          -3.49122294535982      0.56697322191105      2.41730685896194
  N           3.80539552034525     -0.77490735264608     -0.51780698702635
  N           4.03252715578842     -1.86762440698616      2.83973653639313
  N           5.44157475323888     -4.02392190782354     -1.05443107422942
  C          -0.34776119528418     -2.96135096486733      3.26294383975365
  C          -0.60979328536664     -3.67801248199791      4.44549101688832
  H          -1.66402990608493     -3.88930786029455      4.68831683893357
  C           0.42359648284232     -4.09988182647982      5.32802410316367
  H           0.16906318116641     -4.66428611679843      6.24011316616852
  C           1.74024562918845     -3.76876992790115      5.04677915655655
  H           2.55067836058616     -4.03566820745756      5.74611745019820
  C           2.08194485109015     -3.03518060189547      3.85515634513958
  C           1.05043001763652     -2.70078697873987      2.87652107440149
  C           3.44764141179482     -2.59547366038519      3.77652756919862
  H           4.07440597005381     -2.89226671072859      4.64712170817556
  C           5.32471106130214     -1.36714459328725      3.11746540229052
  C           5.57313952255382     -0.60157708122606      4.28018519911556
  H           4.73346490179214     -0.40340074995643      4.96392705506446
  C           6.84902056296243     -0.07662844381994      4.54476543572536
  C           7.90072451915598     -0.31517988318547      3.64884260578361
  H           8.90523258329217      0.09218630605751      3.84655314302424
  C           7.69445743560021     -1.07702513487376      2.47845609375030
  C           6.41114789125263     -1.59536650469941      2.21956901300196
  C           8.82814719976522     -1.33587549949361      1.51247568884378
  C           8.47394917121394     -2.31584501435662      0.41357207675905
  C           9.47793542942214     -2.79984071584938     -0.45206285943542
  H          10.51850376285865     -2.47038687520385     -0.30419164013249
  C           9.14423737731778     -3.68918954038966     -1.48075568118920
  C           7.81107240747105     -4.08157932776489     -1.67702325361324
  H           7.57308122959883     -4.74880048524878     -2.51536273845079
  C           6.76224411657940     -3.61954940230232     -0.83544755911332
  C           7.14519747018192     -2.74783235514704      0.24236503665412
  C           5.19323052198048     -5.09607206489808     -2.01206014686031
  H           5.33671662137208     -4.79255394764651     -3.07674674026250
  H           4.14831659198226     -5.44205175162056     -1.89791587539406
  H           5.85818038593351     -5.96113661232458     -1.81307309700790
  C           4.30720086379993     -3.15341528721492     -0.74022625884494
  H           4.14050421509643     -3.06034989926139      0.35513315035964
  H           3.39938138434013     -3.64097219304529     -1.15181336995716
  C           4.38606940882339     -1.73838668740545     -1.28790147681439
  C           5.00000480521706     -1.42696339746608     -2.51435143639345
  H           5.45102906216764     -2.23162305400178     -3.11361397509862
  C           5.02734269784518     -0.09633523630992     -2.95975116366765
  H           5.50681111399288      0.16445994531366     -3.91583461234967
  C           4.42441942768975      0.89172624482250     -2.16082200324640
  H           4.41828672385318      1.94983314316272     -2.46266307310848
  C           3.81980738415536      0.50951118081841     -0.95941066762670
  H           3.31767110175083      1.23847648113420     -0.30416010090805
  H          -7.91448583457697      6.73033301972593     -3.69155189364358
  H          -8.82116339943303     -1.73115260979896      0.05918028751411
  H          -9.00475462141003      3.30918382676877     -0.15934323666136
  H          -9.70164120142166      2.72455294599965     -1.67514777794359
  H           9.72011886252981     -1.70052417105820      2.06784061987108
  H           9.15214676516228     -0.37273908333588      1.05314515952606
  H           7.01715484863962      0.52426602402429      5.45212124722510
  H           9.92344160148383     -4.07334557486468     -2.15784193883288

#=============================END

118
ii - [Mo2O6Cu2(Lcat)2]2-
  Mo          0.16797492082454      0.65340232310140      1.84542808741839
  Cu         -3.24319911224534      1.98211855874729      0.63094184093773
  O          -0.47685635605145     -1.13511003588270      2.72611244047584
  O          -2.04405044028175      0.31802199681558      1.28568899004240
  O          -5.29702259127603      1.87432830546670     -1.90203609351128
  O          -1.64370732501811      4.02992767947288      4.71119680102338
  O           0.13000042902984      1.98287520078840      0.74696637373133
  O           1.79742955827330      0.62871625257511      2.54351911294792
  N          -2.57626058678756      3.25878467539733     -0.75343252070532
  N          -4.92686918072305      0.92793967601758      0.65571632458971
  N          -3.22632569267951      1.11880174307090     -3.65571717655158
  C          -1.72105309556990     -1.57036664805167      2.61952089746607
  C          -2.19310584145495     -2.75908499423603      3.20630638217120
  H          -1.48976530093437     -3.38378365269165      3.77977408262668
  C          -3.55303856074941     -3.13333485331729      3.06916964024887
  H          -3.91150175649077     -4.06624977447078      3.53248944513569
  C          -4.43610253321740     -2.31712307847084      2.36708268558294
  H          -5.50072032374923     -2.58961003554545      2.28492538364444
  C          -4.00454002486369     -1.08970850013238      1.75903363797737
  C          -2.61403109893837     -0.73187139518655      1.84227695948654
  C          -5.04524365488329     -0.27546715020019      1.17294372307294
  H          -6.05985702030749     -0.72843291824237      1.20147029988324
  C          -6.11995165178316      1.61341728583195      0.31093746752257
  C          -7.14254037226927      1.82416648875790      1.26174412062642
  H          -6.99755665040040      1.43955034433201      2.28286791087785
  C          -8.30466820653001      2.53728739687642      0.92179158027872
  C          -8.45927568668048      3.04523772518379     -0.37657837959841
  H          -9.36766385868629      3.60624079470286     -0.64920471934167
  C          -7.45879044185910      2.85422714066893     -1.35330079128943
  C          -6.29679879672020      2.14044269213754     -1.00233319176105
  C          -7.60597437088183      3.41030596782511     -2.75221103966363
  C          -6.56614004324270      2.88263343998272     -3.72065777253947
  C          -6.71721530461889      3.08390534984976     -5.10957360192563
  H          -7.61132466260183      3.60755353525496     -5.48307126600988
  C          -5.73598511012649      2.61427857473634     -5.99235637018030
  C          -4.58589413455870      1.97279206888324     -5.50662486126479
  H          -3.81732745045300      1.64618865489768     -6.21906623496970
  C          -4.37984305064650      1.75363680434918     -4.11564617003253
  C          -5.43432074279467      2.19684903182223     -3.24257625087861
  C          -2.33672223318517      0.48146626218310     -4.62268257376355
  H          -1.78741185693447      1.20817447837360     -5.26909378652946
  H          -1.59176269400089     -0.11574215052505     -4.05767154010756
  H          -2.90481012091339     -0.19806246648408     -5.29234980228606
  C          -2.65008292026229      1.40205020139605     -2.33865595363049
  H          -3.28976285424146      1.02080647706231     -1.51496572166881
  H          -1.69830368092437      0.82219235783616     -2.26266297160407
  C          -2.38770005630978      2.86468897373171     -2.04401456993003
  C          -1.95240745935171      3.77700268587054     -3.02536603834678
  H          -1.80571358893320      3.43006665878390     -4.05895918603970
  C          -1.70685956165372      5.11199748381948     -2.67469274476612
  H          -1.36601158295703      5.83480859026658     -3.43216814520137
  C          -1.89812695434148      5.50578430243200     -1.33806655711672
  H          -1.71961755363843      6.54133654319593     -1.01197925423677
  C          -2.32612712189782      4.54776597287836     -0.41364527707768
  H          -2.48429846963991      4.79224035617113      0.64970308383020
  Mo         -2.16501820770288      2.61805810773427      3.82763708939331
  Cu          2.86613005954773     -0.61361906291203      1.26135125577111
  O          -0.35748675951476     -0.70425691182593     -2.20881674275091
  O           0.77472125130014     -0.65709773062890      0.32780633956272
  O           5.31948147021880     -2.33542651582965      1.62837745283051
  O          -0.66105868994560      1.59458742527877      3.34613761495701
  O          -3.21133555006086      1.66767481117216      4.85046315882476
  O          -3.05606619172260      3.12724959820717      2.37138334468261
  N           4.21537831628637      0.60684948915471      0.50493071031702
  N           2.58897994665264     -2.44048591451767      1.89757335773339
  N           6.15693623903304     -2.04889224045170     -1.07767613324417
  C          -0.26457145025987     -1.78508427760851     -1.52947476544726
  C          -0.80836823253188     -3.04638789487007     -1.96762196172017
  H          -1.38393158095754     -3.03622995499424     -2.90986042898992
  C          -0.62167694541420     -4.25762679436762     -1.27222915006766
  H          -1.06059780792592     -5.18831130216585     -1.67088371007272
  C           0.13298812164361     -4.29130697295898     -0.09741695893252
  H           0.34217231073116     -5.24098228316582      0.42049714503643
  C           0.70401163487429     -3.07863746938040      0.41719944434766
  C           0.41482957235259     -1.82015862359259     -0.21329886796505
  C           1.63872126123125     -3.26200061733512      1.50668614505393
  H           1.61000387150151     -4.26489390716677      1.98450854666291
  C           3.41749270483031     -2.81630609744699      2.98221690134698
  C           2.88013773994549     -3.25350353348171      4.21250044453169
  H           1.78637617520411     -3.31231674560818      4.31708481793617
  C           3.72194549029391     -3.56849550465916      5.29254421263506
  C           5.11187977381919     -3.43284953675265      5.16055278030239
  H           5.77653134896234     -3.65807962996307      6.00983986428846
  C           5.68305652489497     -2.99084788752612      3.94830359074133
  C           4.83503105898084     -2.70908931177562      2.86174012847834
  C           7.17053780990612     -2.76757261020543      3.80448760000212
  C           7.61828598739445     -2.66922455385744      2.36051705173731
  C           8.98002643128327     -2.82157886231372      2.02607689371753
  H           9.70865855522547     -3.03335190081418      2.82426756561746
  C           9.38698201355853     -2.70083738254634      0.69191822262977
  C           8.44984412210744     -2.42133665591862     -0.31360494568787
  H           8.80072010027854     -2.30520301932019     -1.34688994911788
  C           7.06307222317912     -2.27251821991029     -0.03316745486544
  C           6.67596192016710     -2.41702686579085      1.34437344153212
  C           6.61979992102963     -2.23744255621877     -2.44947882493612
  H           7.29348597349587     -1.42747588497848     -2.81715418882791
  H           5.73973559534905     -2.27222038787511     -3.11957553458518
  H           7.16104226406436     -3.20031637051280     -2.54917401497762
  C           4.93638120398955     -1.26365360334808     -0.90521970802198
  H           4.22149104379860     -1.75877790570442     -0.21446864137611
  H           4.43406503608609     -1.22324039072718     -1.89349151371026
  C           5.12308398687972      0.16161445196883     -0.40801414060870
  C           6.15630165357596      0.99825291423009     -0.86796658784940
  H           6.87854711805130      0.61442036791008     -1.60321842882322
  C           6.24903804564355      2.31346523264984     -0.39114260737743
  H           7.05064425864988      2.97937789567247     -0.74598577759498
  C           5.29812502810906      2.76641529392100      0.53935414532810
  H           5.32845464883353      3.78961064397559      0.94176832558688
  C           4.29955406533700      1.88272437170183      0.95980741197771
  H           3.53095984348519      2.17451749471268      1.69404251313675
  H          -5.85074763694653      2.76171841988471     -7.07798919021515
  H          -9.08785317866078      2.70003020933969      1.67836115875381
  H          -7.54136936588000      4.52351826367961     -2.71663483198719
  H          -8.62555352523476      3.19508684811273     -3.13897118505341
  H           7.73176654677277     -3.57521162441646      4.32033547549670
  H           7.45255497502161     -1.82991866507782      4.34031080968105
  H           3.28548679091484     -3.90380080111628      6.24608223192221
  H          10.44905792039890     -2.81164025577953      0.42214234318296

#=============================END

118
iii - [Mo2O6Cu2(Lcat)2]2-
  Mo         -1.32553257159982      1.52918826427667      2.68150893843439
  Cu         -4.26020092012555      2.49660100384602      0.39859610591708
  O          -2.19018840428442     -0.14024706040674      3.63874723772438
  O          -3.36590347631227      1.02411016239736      1.62814910767065
  O          -5.65206113772088      1.85275879274792     -2.48675771780203
  O          -3.33576890124872      5.44145342284374      4.06179103836580
  O          -1.09935108639117      2.75610987119122      1.47832800906651
  O          -0.03402783136977      1.69916540615357      3.81457440543333
  N          -3.22956883089174      3.46469273958924     -1.00568818116896
  N          -5.95588434479058      1.46169802696790      0.22470083481504
  N          -3.25209671092566      0.78260911439324     -3.50130423231414
  C          -3.40229891056735     -0.57137964412589      3.33993175478102
  C          -4.04938441981765     -1.62145532058709      4.01781675620550
  H          -3.51400641192494     -2.12768594779869      4.83766205250256
  C          -5.36359564339486     -2.01625123135593      3.65649839095421
  H          -5.85265888603479     -2.84148958300069      4.19855257601467
  C          -6.03715257430892     -1.35487774029241      2.63398671830388
  H          -7.06806484690067     -1.63998539268156      2.36777506538999
  C          -5.42669627889012     -0.27023479248104      1.91518779963691
  C          -4.07441259171511      0.10467285841582      2.23915251802659
  C          -6.25944016385451      0.40359884604191      0.94678756439971
  H          -7.27847419408355     -0.02631801778865      0.83074154691103
  C          -6.99227255454818      2.06154712025474     -0.53141251865715
  C          -8.19937852863606      2.47020572732479      0.07844233434429
  H          -8.32255988381459      2.30456984838904      1.15960146282295
  C          -9.20540792552885      3.10558887890969     -0.66841152688708
  C          -9.01684559841432      3.33764477204577     -2.03849364503216
  H          -9.79922411336080      3.83800701440733     -2.63129932452409
  C          -7.82513322844394      2.94184019890975     -2.68292187004564
  C          -6.82176245490633      2.30673600071493     -1.92648730533337
  C          -7.61076619521258      3.20183517564281     -4.15665523242794
  C          -6.38107930985601      2.51727342625891     -4.71650040734145
  C          -6.16738430755478      2.47256938767159     -6.11059130982278
  H          -6.91539198661636      2.92155151944466     -6.78288850925459
  C          -5.01623152670316      1.86022432725483     -6.62140352960298
  C          -4.05628501040905      1.31487464133879     -5.75493468535933
  H          -3.14552813902553      0.87484159742856     -6.18103935879882
  C          -4.22222148605333      1.33698644345113     -4.34283536847333
  C          -5.43833647020242      1.92744159902417     -3.85341905189473
  C          -2.18822001894048     -0.01514148548141     -4.10135160197607
  H          -1.43670214826182      0.58649587302266     -4.66643183062182
  H          -1.65236752655430     -0.55644004614952     -3.29869972409763
  H          -2.60926297445108     -0.77109366556049     -4.79517246842702
  C          -2.98449123900105      1.33016967557743     -2.16939448398267
  H          -3.80323013655582      1.10865004024072     -1.45171445502279
  H          -2.08394707893128      0.81253920296721     -1.77929321786659
  C          -2.74312495224742      2.82898396550736     -2.10675570437924
  C          -2.04542430446833      3.53008460183642     -3.10802899962108
  H          -1.66295087813106      2.98535243031162     -3.98384231574712
  C          -1.84314304501296      4.91151857465571     -2.97504473769005
  H          -1.29995422253205      5.47430989093486     -3.74982450887698
  C          -2.34199679487864      5.55838142245476     -1.83008862982363
  H          -2.20927245214732      6.63999818890354     -1.67783232193935
  C          -3.02010733591636      4.79853756465118     -0.87182581778238
  H          -3.42472229950808      5.24335773926954      0.05226842780343
  Mo         -3.95410891178969      3.88974957752013      3.54561004661727
  Cu          3.89218399211289     -1.28350210151900      2.11270228326926
  O          -0.50629769912244      0.14834843758869      1.47698301814786
  O           1.98752552322040     -0.82428625380458      1.88978188407878
  O           6.26252920911164     -2.95571287598363      0.96338706470952
  O          -2.62694972629594      2.59248351783127      3.75911070115318
  O          -5.32512584797889      3.46874672044475      4.54477241277269
  O          -4.47742105372759      3.99763001842096      1.84255761044182
  N           5.35753423553984     -0.03030547223773      2.17120035765228
  N           3.68829457305363     -3.23232387406895      2.01004107479764
  N           6.49295147452318     -1.06203444987298     -1.16157432892128
  C          -0.30726646992284     -1.16443871521763      1.38069570900659
  C          -1.32771153721763     -2.04976039417666      1.00615904115291
  H          -2.32878711643517     -1.63103675665191      0.82156692866304
  C          -1.09990433803042     -3.44757706743922      0.87186934724199
  H          -1.93256524693060     -4.11000771731326      0.58646578783300
  C           0.16410079274206     -3.96493780145899      1.10793979746632
  H           0.35364672092081     -5.04779425553181      1.02077499847938
  C           1.26199265591454     -3.11008127769964      1.47278101546140
  C           1.05700770011102     -1.67124730789946      1.60336348171890
  C           2.51238371354140     -3.77086818134978      1.72219807375820
  H           2.46911562751304     -4.87971751825116      1.65457698326922
  C           4.73439240577320     -4.09087929355399      2.41760172552083
  C           4.50068350920252     -5.10901261238124      3.37250178909527
  H           3.48668725662382     -5.21327084460963      3.78735340768871
  C           5.53677480233198     -5.94455029334204      3.81691420564890
  C           6.83467017916064     -5.76486475077443      3.31998643851236
  H           7.66081161695341     -6.40450674666010      3.66945009517506
  C           7.11251142540348     -4.75317667967776      2.37670059001523
  C           6.06544449177061     -3.92901216538538      1.91974243980821
  C           8.52079805077710     -4.53086257727762      1.87980698695588
  C           8.59749858477440     -3.60702582673585      0.68467649382616
  C           9.79509456577547     -3.51917809654104     -0.05512435081238
  H          10.65160239459819     -4.14751494324091      0.23552904373834
  C           9.88049028487342     -2.64120392857723     -1.14135041839179
  C           8.78798423516014     -1.83143122572096     -1.48268851789320
  H           8.89429625601529     -1.12641714108551     -2.31672994996368
  C           7.55705552484255     -1.88256962288547     -0.77105659601736
  C           7.48544523475705     -2.82547734648941      0.31487799828948
  C           6.59675375867987     -0.33824248047876     -2.42504569391681
  H           7.32380267229451      0.50773310535965     -2.40026387689928
  H           5.60329805830239      0.07687963830392     -2.67982806916495
  H           6.89836013821201     -1.02154716718841     -3.24501365153857
  C           5.50561998054544     -0.56906144145465     -0.20713783901251
  H           4.85977846185622     -1.39516239541978      0.16825366010166
  H           4.83195453138363      0.12012529318883     -0.75648322073198
  C           6.05074122882314      0.16421346213308      1.00867090679775
  C           7.17104334248921      1.00849333679504      0.95902412388740
  H           7.70524202737341      1.14085995359797      0.00664796351235
  C           7.59138128890036      1.67662465228053      2.12026919946719
  H           8.46796175605112      2.34181023284095      2.09655514396288
  C           6.86489378802415      1.48366367567788      3.30813213873256
  H           7.15011214600241      1.98576402471127      4.24447948018061
  C           5.75710248120041      0.63110623132551      3.29106129922708
  H           5.16099198128640      0.45314480636632      4.19978497883128
  H          -4.84491183111407      1.81883551908833     -7.70864979884496
  H         -10.13536706869110      3.42569594787091     -0.17337564864159
  H          -7.52834297288040      4.30054941318084     -4.33008737963444
  H          -8.51017496191916      2.88870977284580     -4.73034696057191
  H           8.99510532629662     -5.50526685857450      1.63358951799210
  H           9.14064619097771     -4.11063691679919      2.70690630764023
  H           5.32915162463607     -6.72536800713668      4.56493087976310
  H          10.81098222560056     -2.56547138486628     -1.72568418403411

#=============================END

118
vi - [Mo2O6Cu2(Lcat)2]2-
  Mo         -0.17034925496305     -0.51962511911238     -0.51773357460973
  Cu         -3.39797221377114      1.49612497387137      0.08389686480375
  O          -0.86686766760954     -2.13660160723990     -1.46083211122513
  O          -2.35609808565502     -0.35200565616189     -0.46650794765074
  O          -5.72486689232635      3.09813280196360     -1.31458827357268
  O          -0.55535771885247      2.10913546676921      3.54337301993361
  O           0.11579577763991      0.69905569340850     -1.69147596061968
  O           1.36816524101389     -1.33387621656886     -0.30775890397697
  N          -2.61358560339947      3.26824928455687     -0.47226464140854
  N          -5.17680395453941      0.67152036421133     -0.19297151289124
  N          -4.29405335175950      3.48997159846357     -3.71186566890936
  C          -2.18631328389893     -2.34233004595266     -1.63369667783225
  C          -2.71821078551259     -3.46126398809903     -2.28749885767103
  H          -2.03666704233649     -4.21321291225205     -2.71413205715163
  C          -4.12282435071086     -3.60544417409603     -2.37273813463737
  H          -4.55020316983739     -4.48461497122759     -2.87876325506320
  C          -4.96291211810941     -2.64089022288622     -1.81577784811403
  H          -6.05648676668594     -2.75316182560590     -1.88511925257145
  C          -4.44808461632082     -1.47866626298093     -1.15802702771464
  C          -3.02842643809637     -1.33616613066212     -1.06486255343384
  C          -5.42263320030257     -0.52926906794632     -0.65632118541435
  H          -6.48000458837329     -0.86185073198608     -0.72186418533253
  C          -6.26976204118650      1.43770586689273      0.29193560110523
  C          -7.09641103415681      0.97569296896103      1.33665520370926
  H          -6.89005408258800     -0.01238632853984      1.77542011957798
  C          -8.14356442804418      1.77741406843517      1.82301095708339
  C          -8.36996421546186      3.04800507609129      1.27189398410471
  H          -9.18392192102808      3.68290053405513      1.65688151732472
  C          -7.55983933496450      3.53953791124037      0.22658529884254
  C          -6.52238465952906      2.72415731796956     -0.26195658983860
  C          -7.74846383554254      4.92245039875362     -0.35485250652565
  C          -7.05847414911139      5.09880798824116     -1.69315578444788
  C          -7.41268061762374      6.16027215936574     -2.55187237252649
  H          -8.21788150585068      6.84928056130748     -2.25222020172282
  C          -6.73877710183054      6.32556959102905     -3.76883296623580
  C          -5.70136549953018      5.45413911171406     -4.13545334009176
  H          -5.17293535151023      5.62877042275851     -5.08152632956669
  C          -5.31076626994458      4.36412351499403     -3.30949116774358
  C          -6.04283724186768      4.20618402030518     -2.08411336062730
  C          -3.81036917464916      3.57739793481346     -5.08628275283422
  H          -3.18882032269335      4.48187543768007     -5.28843868573399
  H          -3.19077851531533      2.68683175916826     -5.30414558319437
  H          -4.65932402810372      3.58197990752919     -5.79994642608067
  C          -3.41174709104997      2.82264317975089     -2.75158275983439
  H          -3.93819266219339      2.03333424899723     -2.17428449205251
  H          -2.62626326201512      2.30705517573858     -3.34075163310751
  C          -2.73223253788304      3.73668554082500     -1.74562399340027
  C          -2.23984890341385      5.00521695008370     -2.10674383628716
  H          -2.35034085981766      5.35177036424694     -3.14461842400428
  C          -1.61122960269338      5.80762860390726     -1.14536041045180
  H          -1.21845703418718      6.79996452416912     -1.41538661432380
  C          -1.49114067763032      5.31682606437515      0.16563014506056
  H          -1.01092211232062      5.90650583166897      0.96036665287382
  C          -2.00158042277164      4.04783860544676      0.45537792941775
  H          -1.93176310177024      3.62253825213459      1.46916385120622
  Mo         -1.37394103537666      0.83277203532903      2.69405231970046
  Cu          2.88688167388753     -2.62025256925381      0.22684948324619
  O           1.26913335735170     -6.94885720621056     -0.69948251158322
  O           2.24873887427103     -4.50970165017090      0.01310716418872
  O           5.44508914431124     -1.62620221899300      1.87416219537092
  O          -0.32369585529870      0.29586006910012      1.18585481162457
  O          -1.64883359447834     -0.50124397861750      3.77348239143582
  O          -2.92838331867120      1.44487122074485      2.09342581357719
  N           4.26980009098790     -1.98527951610298     -1.11872239641470
  N           2.94298827702643     -2.68939459252615      2.22508910014872
  N           7.17514629053621     -3.44653138081123      0.56905888040536
  C           1.29876026177883     -6.64057670808536      0.53234974227406
  C           0.84570905132716     -7.48516780957927      1.60043631810104
  H           0.44440367215199     -8.47370867290445      1.30856383104840
  C           0.89004502368604     -7.11441449590407      2.97484575153732
  H           0.52013466266515     -7.82397236079819      3.73726008591274
  C           1.38989622636825     -5.88150835623600      3.36907799978380
  H           1.42947004521483     -5.59230502482092      4.43301690099287
  C           1.87731719306004     -4.94059713191518      2.37476208687541
  C           1.83911121339141     -5.28741253267600      0.95800952983528
  C           2.40028570945834     -3.70945834773589      2.88326239848241
  H           2.37333137748990     -3.62263635230503      3.99328774312881
  C           3.32022593037753     -1.54401503281168      2.94946861991090
  C           2.46205930757938     -0.91586404687904      3.88415688126925
  H           1.46092313185078     -1.34265175437619      4.04900437353687
  C           2.85817716365614      0.24709158377832      4.56682821899279
  C           4.11679903498279      0.81678252323151      4.31851343473663
  H           4.42630299927427      1.73804763998781      4.83749129831451
  C           5.00027815124529      0.22353331741226      3.39096122710242
  C           4.60368564301252     -0.95483291647788      2.73313812425621
  C           6.34233533678953      0.83576968465003      3.05629303948516
  C           7.30272711047670     -0.16477948509264      2.44545042587789
  C           8.69519367636235      0.06191759996746      2.46305023333929
  H           9.08762548307752      0.96606391213456      2.95456316474969
  C           9.55641402628767     -0.86019152357041      1.85475881982280
  C           9.04468246258664     -2.00091899258646      1.21626383872965
  H           9.74350133280685     -2.68994437988158      0.72481442041469
  C           7.65021136257159     -2.28187556355506      1.18094162582575
  C           6.79623327171809     -1.32910334644071      1.83651982503285
  C           8.14276981904234     -4.46058048895418      0.16532783272135
  H           8.75672873786599     -4.17410486036531     -0.72192769246670
  H           7.60000150456048     -5.39116713340144     -0.08722673391848
  H           8.83991216594446     -4.69136159183787      0.99698465246058
  C           5.84806333842424     -3.52320254854521     -0.04697416076285
  H           5.03425516425490     -3.47886983298730      0.70568569315370
  H           5.77248706141595     -4.51960689465857     -0.52881119359837
  C           5.54683822959556     -2.46153837854434     -1.09208902317844
  C           6.52207735882926     -2.00023812712100     -1.99590544813859
  H           7.54279661748050     -2.40724997673939     -1.94425362160120
  C           6.18276740885110     -1.03405635361247     -2.95389399516891
  H           6.93485109709787     -0.66483183741871     -3.66803604486356
  C           4.86138885391397     -0.55496917772956     -2.98365612135207
  H           4.54021289734318      0.20255261609213     -3.71410679078300
  C           3.94398036931556     -1.05893901500136     -2.05625203471609
  H           2.89851532913550     -0.71237963488273     -2.03742920995205
  H          -7.00760476788944      7.15354919037428     -4.44357599033779
  H          -8.77825199218599      1.40823098776030      2.64325498986672
  H          -7.35263994464874      5.67929515392641      0.36359053595341
  H          -8.83030507321771      5.15304313653949     -0.45236059699490
  H           6.79351886311254      1.29389199963888      3.96146901561645
  H           6.19293912518862      1.68253118728281      2.34367599410268
  H           2.16906422197446      0.71908328563188      5.28440344319354
  H          10.64472353148628     -0.69032215904203      1.85938800508348

#=============================END

113
3 - [MoO2Cu2(Lcat)2]0
  Mo          1.17589403435443      3.15058544571614      0.33985218185669
  Cu         -2.20727249077909      1.46920006908195     -0.13997774551266
  O           2.13209600482268      2.38711933885424     -1.22998455360961
  O          -0.21149146589057      1.56324111262940     -0.56249062341673
  O          -5.01962024498539      1.29567092622028     -1.47008074979227
  O           0.19510072408542      4.37697524291128     -0.36522041828206
  O           2.56616975993301      3.99462850014679      0.90548382332428
  N          -3.33633533666044      2.68167070504452      0.87294303372651
  N          -2.58377114267487     -0.03094179537003     -1.36223836575594
  N          -4.82296582098737      4.03945222171278     -2.18411707953848
  C           1.56415310057198      1.49806514397484     -2.06181409142166
  C           2.17753987467629      1.05036239636545     -3.23886248534336
  H           3.16540527170610      1.45099089604680     -3.51261407540641
  C           1.51991674470118      0.09845678127144     -4.05643568905662
  H           2.00631390686134     -0.25525909787964     -4.97826186683395
  C           0.26399235986578     -0.38447708580732     -3.69588065542486
  H          -0.25162569139897     -1.12260744203191     -4.33042860885800
  C          -0.40694749603468      0.07598944580274     -2.51642979799856
  C           0.25890559852036      1.03290606350840     -1.68176052019730
  C          -1.73133476267091     -0.44807467569820     -2.27060614188066
  H          -2.05186020847610     -1.26330852936735     -2.95319430733270
  C          -3.80223175935993     -0.74297793964301     -1.21303531540739
  C          -3.79629754032739     -2.14087509020891     -1.01475994364414
  H          -2.82718113670023     -2.66090165129090     -0.97722052417783
  C          -4.99581786762400     -2.84761940687957     -0.83529167632766
  C          -6.21664243638827     -2.15870132295991     -0.84974888922071
  H          -7.16402568678406     -2.70170440626673     -0.70380739345163
  C          -6.25976470957646     -0.76199452031075     -1.04107575782361
  C          -5.05359985816282     -0.05842597287506     -1.22889879314872
  C          -7.57115304132896     -0.01325241454826     -1.02326060794088
  C          -7.45688795035455      1.40406618493260     -1.54148462726752
  C          -8.61984886451951      2.13111997473093     -1.86947910074945
  H          -9.60234386710021      1.64312779405172     -1.77274860252716
  C          -8.51335220805086      3.45588140370956     -2.30956485240486
  C          -7.25802136396348      4.07410590067045     -2.39992770475553
  H          -7.20644869537235      5.12551320745225     -2.70988557307412
  C          -6.05527014137970      3.38531323381117     -2.08072868575747
  C          -6.19390535268287      2.01087049808496     -1.68144440840982
  C          -4.77301890698755      5.33683175668001     -2.85141936948638
  H          -5.21648333881596      6.16738301676390     -2.25259989128935
  H          -3.71567988611806      5.59268142044851     -3.05325617981667
  H          -5.30311104914702      5.29724993939926     -3.82458732852169
  C          -3.69572420988204      3.71005959846678     -1.31782417722083
  H          -3.22765557258217      2.73975917181304     -1.60561418525809
  H          -2.91800778403834      4.48329620611031     -1.48184719429631
  C          -3.99855422244998      3.64603584613384      0.17050927061644
  C          -4.89231423496413      4.52550143563792      0.80407065752057
  H          -5.40543414280693      5.29481269681970      0.20889419911125
  C          -5.11651535819155      4.41256257030112      2.18429327330393
  H          -5.81417051530970      5.09421996268385      2.69428673864395
  C          -4.43283584679877      3.41480471712677      2.89933282090895
  H          -4.57811695551829      3.28011974017973      3.98124374323481
  C          -3.55050766115290      2.57718872920299      2.20998846368342
  H          -2.99372348965985      1.78440994797260      2.73144471421575
  Cu          3.53410833779412      0.14446234112590      0.99558495943804
  O           0.05061613655996      2.98243731695007      1.96612011126240
  O           1.93958670426798      1.28115440821810      1.50614911742743
  O           4.74582754488490     -2.81476230406581      1.07644262355076
  N           4.49029571397146     -0.09051149488325     -0.67990779314249
  N           3.75032382476913     -0.77585391321740      2.72705080367856
  N           3.10078536720592     -3.46755996790826     -1.13882161105775
  C           0.30158477331223      2.09661463897706      2.94592031997862
  C          -0.41713172474794      2.07304835869274      4.14766723960681
  H          -1.21885768193492      2.80997687634635      4.30558195289736
  C          -0.09262096641624      1.12015439514344      5.14452066122055
  H          -0.65850309211818      1.10441206387794      6.08853291845924
  C           0.95229335532889      0.22514513534321      4.93714720319122
  H           1.23243519689632     -0.49402556530968      5.72303881178925
  C           1.71810828665854      0.22829410192213      3.72469032068112
  C           1.36490752877523      1.16179988220486      2.69279851987743
  C           2.87403808818720     -0.63655299021501      3.69923192848433
  H           3.04292714074997     -1.20972615413729      4.63516045661043
  C           4.95571408670944     -1.46039942779059      3.03712351941823
  C           5.68190211306723     -1.10816888329636      4.19810080702863
  H           5.29403861518129     -0.29681658724949      4.83233344197526
  C           6.88871306637266     -1.74559677397913      4.52133953343741
  C           7.38775737206949     -2.74803870364207      3.67926415863553
  H           8.33564036188124     -3.25598014970243      3.91864118585419
  C           6.69803651990943     -3.12033768855143      2.50736601436318
  C           5.48539244422606     -2.47638662772735      2.18586539733715
  C           7.25658058944401     -4.18791200604824      1.59768383488304
  C           6.29347143814340     -4.62027927464623      0.51537690710254
  C           6.57659574453932     -5.76330893945619     -0.26068491463837
  H           7.48725966940143     -6.34443818496403     -0.04650337743469
  C           5.70380830371731     -6.14453054414211     -1.28665076753497
  C           4.56488861113667     -5.37696442451768     -1.56900412789119
  H           3.92052429842715     -5.67256459412689     -2.40680669099549
  C           4.23811920628586     -4.21392540700006     -0.81845248588921
  C           5.12143459069408     -3.88145639968548      0.26564513136248
  C           2.12753408716922     -4.03414652566731     -2.06703259213528
  H           2.46552539460158     -4.02903868133728     -3.13025107337901
  H           1.19210814264383     -3.44663236547856     -2.00664474231025
  H           1.88624614703926     -5.08025687942048     -1.79005875103659
  C           3.03028260659164     -2.02884360238319     -0.91429377249081
  H           2.88999718279962     -1.78680828145833      0.16588161456191
  H           2.12070377070943     -1.65668695278147     -1.43036958715985
  C           4.20872141491551     -1.20830710428942     -1.40941829642389
  C           4.95025094514439     -1.53632256314959     -2.55629661823884
  H           4.69702443121493     -2.44338849843194     -3.12409327193588
  C           5.99981505194021     -0.69953114782811     -2.96543593158657
  H           6.59228896299626     -0.94410372367618     -3.86029315745924
  C           6.27288202768512      0.45832444515558     -2.21747237623919
  H           7.08279419610744      1.14737273401603     -2.49863018508597
  C           5.49335402946158      0.72922485784566     -1.08817983309730
  H           5.67130744007404      1.62595742576089     -0.47451391657779
  H          -9.41634740504313      4.03025879421805     -2.56962093216214
  H          -4.97215852897945     -3.93635844718623     -0.67471270457196
  H          -7.96649471247892      0.01103163199114      0.01972223890190
  H          -8.33431520394996     -0.57021373662627     -1.60757691161525
  H           7.57066575609446     -5.06858981944626      2.19865718368240
  H           8.19448996728141     -3.81490546437151      1.12339965067084
  H           7.44119574793517     -1.44900452355722      5.42604992694398
  H           5.91585265894188     -7.03778171811321     -1.89496881746563

#=============================END

113
iv - [MoO2Cu2(Lcat)2]0
  Mo         -0.60185164082186     -1.14360964072886      1.00617755443063
  Cu         -2.97579960601866      1.19342470584221     -0.48212506179740
  O          -1.88752897353877     -2.36849821417441      2.13674451838562
  O          -2.49575584353432     -0.19321235462710      1.01607945572851
  O          -5.25669770098535      2.58227554923738     -2.04442975154997
  O          -0.24924491496371      0.12041293955071     -0.12099317446631
  O           0.20632126741616     -0.60786866092134      2.43875701164837
  N          -2.24492102892574      1.39076071001012     -2.27269711406069
  N          -4.53096520002720      1.85675847290121      0.54034769916381
  N          -5.39647895355765      0.39808162833445     -3.85558701387192
  C          -3.11130481275296     -1.94910976586363      2.41051815453143
  C          -4.04807128550087     -2.60434235705951      3.23504541735373
  H          -3.77861454557837     -3.56767628520782      3.69574038742255
  C          -5.30821592661605     -2.00716858592238      3.47632719808581
  H          -6.02954382499858     -2.51701540308696      4.13404933715033
  C          -5.64218244626078     -0.78002631807646      2.90018186706960
  H          -6.61977450190693     -0.31466783595283      3.10137113460809
  C          -4.72962328230755     -0.10034017534561      2.03029715862490
  C          -3.46405892324636     -0.70585210368513      1.79051109521184
  C          -5.14111846640338      1.17634195678105      1.48369321350491
  H          -6.07691671085066      1.59571093343817      1.90916195735337
  C          -5.00268377765830      3.16661895254806      0.25563819187935
  C          -5.11524159606669      4.12363658286887      1.28754633991902
  H          -4.84097745797560      3.82668369026322      2.31120180638415
  C          -5.53098683556569      5.43537059801036      1.00966261168323
  C          -5.83161950232248      5.80544545913782     -0.30891954716354
  H          -6.14711005805606      6.83536503511458     -0.53978367503606
  C          -5.72601662569287      4.87638033384654     -1.36443749527485
  C          -5.32550199262116      3.55672145719589     -1.07695738172067
  C          -5.99819152276062      5.27810646261822     -2.79470057493570
  C          -6.18523965427126      4.09399069932667     -3.71862609764278
  C          -6.77755605390436      4.26883788375537     -4.98637047507341
  H          -7.12737600957211      5.27039102239659     -5.28179619738588
  C          -6.91157737685106      3.17462013453285     -5.84983983280768
  C          -6.44085966678300      1.90941969060946     -5.47031743250724
  H          -6.52510204161515      1.07714790906790     -6.18048356957648
  C          -5.84023055122022      1.67908656894704     -4.20165941362674
  C          -5.75422242783132      2.81312544362669     -3.32290688923158
  C          -5.77559357754280     -0.72637307887035     -4.70604378525432
  H          -5.23781523786889     -0.75192929027153     -5.68325804020966
  H          -5.55116694595337     -1.66872406025844     -4.17141315032247
  H          -6.86423502720254     -0.70809807540861     -4.91613182943739
  C          -4.25905309881345      0.18855556445070     -2.96554232047141
  H          -4.50908663550107      0.44563018278573     -1.91067934866202
  H          -4.03445189145079     -0.89765632833068     -2.96991551980802
  C          -2.98620076687298      0.93807305314893     -3.32333469185731
  C          -2.56751244206425      1.13818374130802     -4.65004884982721
  H          -3.18599616515077      0.75695515831281     -5.47559954253898
  C          -1.36603016365845      1.81571822028268     -4.90295687394530
  H          -1.02566722374462      1.98172356422263     -5.93653863303882
  C          -0.60287074569653      2.26802660519240     -3.81292180371914
  H           0.34803117096594      2.80138867272754     -3.95831130722534
  C          -1.07151585753393      2.02882497314273     -2.51771092566490
  H          -0.49850247674918      2.34359763035438     -1.63341220539431
  Cu          2.88071801994286     -1.90106019170568      1.73235396164840
  O          -1.04800104139250     -2.54616949974047     -0.48479468746714
  O           1.05185463178427     -2.47327386105556      0.90259004522860
  O           5.93727919990008     -2.09321725302936      1.57167378467227
  N           3.43667327665020     -0.09185237706903      2.17291026984062
  N           3.65904775107066     -3.69641569607913      1.52690475287936
  N           5.98889087712521     -0.09560626503743     -0.45722707770376
  C          -0.22632586940740     -3.56068334201645     -0.70400298729530
  C          -0.44651578174013     -4.62445137574774     -1.60019441483226
  H          -1.37425106831678     -4.64603564745442     -2.19317749865985
  C           0.52202802237526     -5.64904142877993     -1.72256125802277
  H           0.34414908550712     -6.47955418612201     -2.42348621598608
  C           1.69153478839642     -5.62178977713672     -0.96161211954534
  H           2.43533720516813     -6.42891121125940     -1.05191515245277
  C           1.95619286433825     -4.55171606820206     -0.04636903230793
  C           0.98057017402545     -3.52044568645468      0.06839417466047
  C           3.17448100670602     -4.62428949615650      0.73242423082847
  H           3.74512190605755     -5.57043711569032      0.62663586521434
  C           4.77457590512525     -4.03460288276761      2.33910565021674
  C           4.74665355832683     -5.19750179157956      3.14016563059577
  H           3.84819089352055     -5.83255661517213      3.11307082503845
  C           5.82230833641663     -5.51830656129964      3.98240549539345
  C           6.93620052723544     -4.66880819387179      4.04179442849099
  H           7.77988962980339     -4.90336638648992      4.71025320860729
  C           6.99415984063733     -3.49496885055782      3.26318663540447
  C           5.92128042585675     -3.18895162236321      2.40258209990320
  C           8.16164746517420     -2.54287984474030      3.36478343420586
  C           8.23136319227278     -1.56639022355975      2.21078470525610
  C           9.42361232144172     -0.86053941376252      1.94963773176385
  H          10.30907981153877     -1.05229547600249      2.57561665047817
  C           9.46643687424019      0.07136294732206      0.90559437827861
  C           8.32448749619978      0.32258828332668      0.13186931975082
  H           8.37666874763585      1.08323616828045     -0.65728890963122
  C           7.09892504362818     -0.36619114594379      0.35062045065240
  C           7.09875906650060     -1.34495816591050      1.40353010341629
  C           6.17903315098040      0.71706338622806     -1.65526108783648
  H           6.35900454996491      1.79709627706236     -1.44136542550863
  H           5.27133549099673      0.64409527380441     -2.28361777348196
  H           7.03466379157279      0.34082418589310     -2.25207734919684
  C           4.62229026786096     -0.21706419338074      0.03819093805263
  H           4.33483871644188     -1.28210960407821      0.19366789838656
  H           3.94951904701353      0.16679336934671     -0.75575586285831
  C           4.30673248165804      0.52804712400829      1.32544933550430
  C           4.84217403746797      1.79161966756387      1.62793263155432
  H           5.54024553198007      2.26668694413806      0.92326845189609
  C           4.47535543444760      2.43181315480166      2.82078102733967
  H           4.88765549348471      3.42088023556023      3.07267555181716
  C           3.56549113113371      1.79213003374767      3.67982408059327
  H           3.24299057998669      2.25528940472535      4.62389727408819
  C           3.06469971734095      0.53809725925878      3.31709367197708
  H           2.33489997988723      0.00706964847334      3.94540965277613
  H          -7.37185451893773      3.30253683352906     -6.84215650431669
  H          -5.60694119875235      6.17054028527222      1.82541091843631
  H          -5.15144210517822      5.90244020031112     -3.16703882470017
  H          -6.88808833117266      5.94088889203302     -2.84162334264645
  H           9.11283430630174     -3.11077194923860      3.43984907175485
  H           8.08622849526328     -1.97304532085293      4.32138927257618
  H           5.78025167750562     -6.42605624680077      4.60359066397858
  H          10.39275161044246      0.62849411845767      0.69478665737891

#=============================END

113
v - [MoO2Cu2(Lcat)2]0
  Mo         -1.15498772068920     -1.77328793115593      3.45714147836996
  Cu         -2.06652199102838      0.31184137433910      0.26607633690430
  O          -2.72717023883944     -1.21301426616798      4.52477638235536
  O          -2.32824401362805     -0.15494038005076      2.20582431997853
  O          -3.53197738593445      1.53407857159695     -2.32262813282134
  O          -0.00936443363117     -0.50783626279361      3.71411623531365
  O          -0.73174881300777     -2.99707436848462      4.58963226014069
  N          -1.37009491037091     -0.65536941183236     -1.26945030220602
  N          -2.99256188328282      2.06922977609361      0.35486440073014
  N          -4.71005666765050     -0.99695060953161     -2.78117549815493
  C          -3.45376936593912     -0.11829621420261      4.24104191312478
  C          -4.40037521754587      0.41436973752606      5.12405144555343
  H          -4.56068305719881     -0.07880477299082      6.09547842383002
  C          -5.12263731263112      1.57906069740188      4.76414699332761
  H          -5.85854299875415      2.00267875146313      5.46456021420470
  C          -4.88915579229788      2.19127547269341      3.53564533979756
  H          -5.43001827332709      3.11110388886789      3.26109234680490
  C          -3.94428686214574      1.66124839491753      2.59776742443025
  C          -3.21960448202201      0.47292696950410      2.94907983008380
  C          -3.73263064208850      2.41583257324075      1.38505174679713
  H          -4.26047220459929      3.39195452869597      1.34239184892593
  C          -2.76851070535558      3.05041414753599     -0.64694861922508
  C          -2.26748354885881      4.32295010149421     -0.29399266494796
  H          -2.05328206033734      4.52585656423758      0.76629653249320
  C          -2.01661152782415      5.29661845760422     -1.27349510459498
  C          -2.26697084791476      5.00569726040210     -2.62159919301970
  H          -2.07320097779807      5.76169073468856     -3.39923841642504
  C          -2.76334401023651      3.74460891302288     -3.01180241418611
  C          -3.01153522253548      2.77085257450824     -2.02380277744797
  C          -3.01797625347963      3.42778197187734     -4.46670380378883
  C          -3.77562339175043      2.13460673344871     -4.67629849591729
  C          -4.30771639843126      1.82582128460266     -5.94553036605847
  H          -4.18749098666651      2.54856543473700     -6.76771124124492
  C          -4.97812258069245      0.61284061738406     -6.14506857839470
  C          -5.09829370433853     -0.31259202791045     -5.09805960932259
  H          -5.59233228062405     -1.27303545409068     -5.29280928512763
  C          -4.57830974960236     -0.04928264147843     -3.80089692623473
  C          -3.94365451420934      1.22640809747196     -3.61398178264678
  C          -5.58745455178960     -2.14296542446099     -2.99847514155721
  H          -5.17172832528788     -2.89820375684173     -3.70672088723258
  H          -5.76144798899654     -2.64757408918943     -2.02944266275452
  H          -6.57208725812500     -1.81439941035064     -3.38827614865468
  C          -3.72705520679618     -1.12271943011934     -1.71049594374135
  H          -3.81130037957676     -0.29068098149168     -0.97321409995868
  H          -3.96472473734473     -2.05167691998158     -1.15193443908677
  C          -2.27229556213162     -1.19080026956436     -2.14314698653108
  C          -1.85868385417955     -1.77908923386403     -3.34953371904302
  H          -2.61204580466225     -2.20621993531024     -4.02695913106049
  C          -0.49416064785177     -1.81212552370793     -3.67483614325284
  H          -0.15619814991657     -2.26482682486305     -4.61944513691847
  C           0.42843566317175     -1.26357019406311     -2.76881637859360
  H           1.50904033615105     -1.26537536190766     -2.97285948231564
  C          -0.04753495179106     -0.70736266356484     -1.57738079980876
  H           0.64235468948907     -0.28496254571748     -0.83215774500132
  Cu          2.23314530099832     -1.82174476814354      2.02875053829195
  O          -2.20201476418919     -2.95935198195552      2.13257942453786
  O           0.25833139272708     -2.39463923324162      1.92894049961857
  O           4.70859054479553     -1.03742445986917      0.27210741990292
  N           3.03668102955288     -0.35338597296440      3.01519323456009
  N           2.88199964049403     -3.13214918425471      0.72061791151234
  N           3.55014628095757      1.54286222620300     -0.07709548478154
  C          -1.56135780538693     -3.63150900759465      1.18155402044130
  C          -2.15450958813365     -4.56519341761666      0.31406945901674
  H          -3.23320278498527     -4.76860470116616      0.40044650223644
  C          -1.35603160629364     -5.23977779678476     -0.64119030943084
  H          -1.82199932088142     -5.97770175477471     -1.31251315536016
  C           0.01250193019751     -4.98894025772998     -0.72537929099697
  H           0.63567456060886     -5.53280121281000     -1.45237760518281
  C           0.65263971267884     -4.03880870508958      0.13742758764283
  C          -0.15954568032717     -3.33971636577114      1.08072722742577
  C           2.09063969888668     -3.92560722787747      0.03161174233155
  H           2.55829723650550     -4.61384219902064     -0.70313164296446
  C           4.28082783850738     -3.36848319433044      0.63496052846596
  C           4.77423847008045     -4.68407096084541      0.79155366114721
  H           4.05388303551864     -5.49367479047739      0.98203306572735
  C           6.14965184172029     -4.95379745575741      0.75156526246603
  C           7.05293409056365     -3.90126206068799      0.55576154304229
  H           8.13697659136346     -4.09534101143536      0.52583330340652
  C           6.60041914897593     -2.57469474427781      0.40355275266393
  C           5.21663229030975     -2.30583542828541      0.44430484155109
  C           7.59082887756959     -1.45279496812422      0.20756523581080
  C           6.94476506152582     -0.11905392807817     -0.09028151443493
  C           7.75206082860787      0.97460839319461     -0.46574678877027
  H           8.84061065341769      0.83126320933350     -0.55138967241735
  C           7.16681637311059      2.21861823167531     -0.72649801935848
  C           5.78265162475928      2.38997355972803     -0.58721070605624
  H           5.35218476140022      3.38501278086795     -0.75677697289460
  C           4.92555198913259      1.32106918397273     -0.20615481666918
  C           5.54891616952411      0.04152539055870      0.00472759594015
  C           2.99107188307214      2.79369372982622     -0.58165746011891
  H           3.23465731831042      3.68167890398893      0.04845108230957
  H           1.88924820135496      2.70042020961634     -0.62271293204310
  H           3.35156938843654      2.99516635680954     -1.61045602688956
  C           2.74579971911015      0.81817858583701      0.89785715403765
  H           2.59187337309919     -0.24315545361877      0.58954843387471
  H           1.73850537276353      1.28283222903098      0.90491063196464
  C           3.26310460493314      0.80026296142025      2.32675196298997
  C           3.89807028071194      1.89807453110952      2.93114575349753
  H           4.06485883800983      2.81573959017649      2.34845712864830
  C           4.30217555686280      1.81073079726046      4.27185222927572
  H           4.80095416505340      2.66139513327866      4.76086186402756
  C           4.05030865194737      0.62217715202583      4.97838765995218
  H           4.34559832729952      0.50598296099717      6.03152830199759
  C           3.41196192700456     -0.43164829102486      4.31695784181317
  H           3.19354768023086     -1.37970068616165      4.83253438243257
  H          -5.39876548400984      0.36599690006646     -7.13254144715881
  H          -1.61904747417105      6.28029151944497     -0.98005064360495
  H          -2.04466495085399      3.37339846090028     -5.00872940061050
  H          -3.56560548883423      4.26798867698602     -4.94551995505214
  H           8.29982428111948     -1.71702266516267     -0.60719442801413
  H           8.22479775531782     -1.35683231724522      1.11933778578309
  H           6.51195490196378     -5.98449760348521      0.88560226095379
  H           7.78988994492070      3.07678215062347     -1.02344878372824

#=============================END

5
[MoO4]2-
  O          -1.07500066035920     -0.46615042291049      2.39382481006027
  Mo         -2.77940770106311     -0.74340361311392      2.84557717055389
  O          -3.43495736304840     -2.10842516440129      1.89904127456001
  O          -2.87386735233582     -1.12503291748611      4.58669720307975
  O          -3.72870966488102      0.72925186025416      2.50103192448253

#=============================END

178
2full - [Mo2O6Cu2(Lcat-full)2]2-
  Mo         -0.16847078760322     -1.04054372815463     -1.24650785008705
  Cu          3.18237957007527      0.35358489867098     -0.27043963371387
  O          -0.51316700853559     -0.04337208099124     -3.07414172267556
  O           1.72269616606354      0.09637861088873     -1.79299335278378
  O           6.48022190057366      0.28076813508688     -0.80330830615468
  O           0.50100991548373     -1.09367901515816      0.42471761546552
  O           0.42706015622172     -2.51674635263958     -1.95147036653013
  O          -1.91425124026007     -1.30881990014227     -1.06135310913161
  N           3.83749465955821     -1.23636421728950      0.75149205516821
  N           4.18557051596916      1.69396960885868     -1.32977387919896
  N           6.35164513057075     -2.37082685987549     -1.67913841859594
  C           0.38159472207847      0.79948407895936     -3.56473142395976
  C           0.19716740864596      1.55982369886678     -4.73327190134153
  H          -0.74147206636953      1.44305694119849     -5.29922040674248
  C           1.20038664985406      2.46760412632350     -5.16859147807011
  H           1.03993436099211      3.05483537675223     -6.08707070946636
  C           2.36754464677423      2.63170571383689     -4.42955383778926
  H           3.13107902966720      3.36261042080787     -4.74227458156199
  C           2.60416463039179      1.87593904576317     -3.22842148244476
  C           1.62379325920319      0.90800214894833     -2.82113059155495
  C           3.78540583293882      2.21840460106670     -2.46894449920513
  H           4.39712923225495      3.03940712683397     -2.90249214709018
  C           5.27177721454599      2.31565411494616     -0.66067100875860
  C           5.18894425168370      3.66508390986610     -0.25624400153635
  H           4.26310764043869      4.20367925842696     -0.50080544007114
  C           6.22543974728551      4.29004313648764      0.46758173422219
  C           7.36629403012956      3.51419284283636      0.76190931512003
  H           8.19395899361641      3.97052371359281      1.32585528097835
  C           7.50412935401040      2.16662958379638      0.36323233504285
  C           6.44245951005826      1.57222417110859     -0.34378573232291
  C           8.78932051313942      1.38723196741497      0.68432341982382
  C           8.98788712261770      1.34000133157056      2.22445303325060
  H           9.06712179644880      2.36292734771858      2.64581328620920
  H           8.13861712588131      0.82833156880596      2.72196610905665
  H           9.91890182470824      0.79860491887111      2.48891270640057
  C           9.99903223527425      2.11261481493058      0.03303701167411
  H           9.89012047652473      2.16127671480210     -1.06990815787250
  H          10.09402520640151      3.14953452716178      0.41479690810516
  H          10.94894423780916      1.58868464896663      0.26178688846651
  C           8.70395898762866     -0.05260287701382      0.14318603581551
  C           9.80924220423326     -0.92218103246224      0.30595310920067
  H          10.69547360345024     -0.53629416420734      0.82623174881951
  C           9.79900812607784     -2.23920397110454     -0.18232667556394
  C          10.99896458373038     -3.20175471188907     -0.02029498654520
  C          10.56204504140248     -4.44130944770697      0.80138944991393
  H          10.21081469811800     -4.14937186588918      1.81344546522307
  H           9.74087615469356     -4.99909859565284      0.30623274910294
  H          11.41315632157406     -5.14399309653656      0.92763942108462
  C          11.48237347209357     -3.66365535235194     -1.41814449226490
  H          10.68435051368699     -4.19098708962492     -1.97978638704455
  H          11.81647942713831     -2.80205832552215     -2.03379659235809
  H          12.33978865939506     -4.36332419528490     -1.32130505693392
  C          12.18485486706701     -2.53383232338976      0.70496098392411
  H          12.56602412044963     -1.65038137628581      0.15248025128026
  H          11.91700829297609     -2.20655554510890      1.73077062295017
  H          13.02352701152497     -3.25488341090009      0.79683528052338
  C           8.62727477245391     -2.69218056643229     -0.82878603980397
  H           8.58714505605698     -3.72948729609437     -1.18515453922962
  C           7.48517390941409     -1.87689972332032     -1.01585432644323
  C           7.56589325183299     -0.52646520146438     -0.53034906518150
  C           6.46917499184818     -3.63028257962190     -2.40479224592668
  H           6.53267743136869     -4.53150170111611     -1.74854255115656
  H           5.58123211018810     -3.75101068632672     -3.05487478439012
  H           7.36651599672703     -3.62251725498995     -3.05660519760811
  C           4.99961514575855     -1.98708675515005     -1.26538326548960
  H           4.76561407495756     -0.93270249228371     -1.52308092214706
  H           4.29220913434922     -2.61288547934326     -1.84838188360360
  C           4.68148734511150     -2.15852780584489      0.21050280120167
  C           5.19512414249033     -3.22089667707218      0.97841010553017
  H           5.87248616205788     -3.95099513934755      0.51166763615767
  C           4.83107133577626     -3.34089763425453      2.32719225629100
  H           5.22566172941202     -4.16511437084614      2.94144245992639
  C           3.94140381384121     -2.39740605562805      2.87054380926572
  H           3.61483492637131     -2.45531005894265      3.91961164416756
  C           3.46174699215303     -1.37056290683666      2.04994225679523
  H           2.73197018945026     -0.62804109505019      2.41481914881081
  Mo          0.16534755054088      1.04888168267391      1.25111287456134
  Cu         -3.18457755183320     -0.34593051638959      0.27598490066453
  O           0.51081213156045      0.05241456342455      3.07905839941666
  O          -1.72542297777042     -0.08832406577780      1.79861407142112
  O          -6.48117928726173     -0.28041748407301      0.80147623145166
  O          -0.50487856867029      1.10183730470953     -0.41981529089005
  O          -0.43008864864466      2.52515668456208      1.95594688317382
  O           1.91100826759200      1.31732618270827      1.06519942053240
  N          -3.84128569321206      1.24428906567309     -0.74477999023654
  N          -4.18542456226557     -1.68899720511527      1.33418870509171
  N          -6.36224047645859      2.36960461734733      1.68263182289609
  C          -0.38338253551284     -0.79089964175562      3.56986465685796
  C          -0.19837852488347     -1.55096018536534      4.73850246422597
  H           0.74016646711170     -1.43343061590531      5.30444968918519
  C          -1.20082131718684     -2.45960305476487      5.17381731166391
  H          -1.03990091224373     -3.04663725876395      6.09234251184539
  C          -2.36768727593883     -2.62495622154735      4.43460006626347
  H          -3.13042873159824     -3.35677595572537      4.74712086897764
  C          -2.60491969051541     -1.86939644328796      3.23346725935964
  C          -1.62566986556923     -0.90017966788367      2.82651380698027
  C          -3.78502846365380     -2.21372999582105      2.47308425304112
  H          -4.39559666610562     -3.03607428822229      2.90572940843137
  C          -5.26863771393955     -2.31295654390800      0.66255465622071
  C          -5.18176595661647     -3.66201051687333      0.25766483700663
  H          -4.25541938837116     -4.19867160398472      0.50451819779898
  C          -6.21519975591482     -4.28911383893024     -0.46867151494668
  C          -6.12703933785003     -5.75810996277484     -0.94242380086506
  C          -7.35697736160222     -3.51565605538997     -0.76568203076477
  H          -8.18192964610206     -3.97345846797502     -1.33239578034263
  C          -7.49850777398624     -2.16831910703182     -0.36746083480995
  C          -6.43987130025137     -1.57182747331066      0.34231186730643
  C          -8.78411307495105     -1.39124586457036     -0.69257114795763
  C          -8.97485798191760     -1.34001483142209     -2.23366206052184
  H          -9.04859330313989     -2.36188881052364     -2.65857133552781
  H          -8.12462268944246     -0.82412843081911     -2.72512547234898
  H          -9.90612647785354     -0.80045170101760     -2.50102855247737
  C          -9.99537079473635     -2.12136518647094     -0.04971951611361
  H          -9.89219432915098     -2.17289039247371      1.05364868162838
  H         -10.08579927305719     -3.15739330193854     -0.43492342560975
  H         -10.94548672744229     -1.59942657278965     -0.28206979636298
  C          -8.70468047860238      0.04744528620455     -0.14746000697041
  C          -9.81235794007366      0.91395283002246     -0.31032744885605
  H         -10.69666574434875      0.52644212125641     -0.83267552956814
  C          -9.80683198431223      2.23019670894128      0.18014408392773
  C         -11.00951475508399      3.18930862050897      0.01797707265916
  C         -10.57558836556155      4.43075991199048     -0.80245777692816
  H         -10.22286531028063      4.14059126668267     -1.81450123993978
  H          -9.75631610591359      4.99042984394582     -0.30628304690101
  H         -11.42862460767943      5.13110196887350     -0.92869383910862
  C         -11.49538322794703      3.64880879456023      1.41576609300739
  H         -10.69946740214536      4.17824787853307      1.97842038034324
  H         -11.82739699735691      2.78581867630256      2.03059585262451
  H         -12.35482487004724      4.34594293701167      1.31864258615138
  C         -12.19293674841539      2.51844610725191     -0.70861051440140
  H         -12.57154321627880      1.63318564854376     -0.15726601983871
  H         -11.92363789927179      2.19315278227274     -1.73467287229805
  H         -13.03382558396885      3.23696007429446     -0.80010441296456
  C          -8.63748118402069      2.68566679297945      0.82916971496401
  H          -8.60109330345982      3.72244402493310      1.18744174367929
  C          -7.49321773110962      1.87349323561643      1.01662553007252
  C          -7.56905097568899      0.52374314734158      0.52846597746973
  C          -6.48478090495026      3.62753121149362      2.41011987314841
  H          -6.55059681519682      4.52954389264494      1.75520038898208
  H          -5.59797709618184      3.75025629520260      3.06136231307690
  H          -7.38279325954468      3.61583824977620      3.06097241564920
  C          -5.00818557011527      1.99018784176275      1.27134065298869
  H          -4.77164345592144      0.93619707098543      1.52827034924076
  H          -4.30397118757366      2.61740507403804      1.85666421434970
  C          -4.68728458863380      2.16451869615226     -0.20359683268749
  C          -5.20069455642207      3.22778671965797     -0.97043648865535
  H          -5.87974911130997      3.95618418302453     -0.50348896637237
  C          -4.83432475066079      3.35077181688720     -2.31831298516918
  H          -5.22876768765888      4.17566244399144     -2.93175382842063
  C          -3.94269083178014      2.40923120604058     -2.86182845963739
  H          -3.61440212290623      2.46938248056103     -3.91023437550674
  C          -3.46345118670543      1.38131684941363     -2.04233191853818
  H          -2.73229452208390      0.64021856389513     -2.40735453357990
  C          -4.80713479190629     -6.42880757744723     -0.51076603947268
  H          -4.69064078099410     -6.45010477499978      0.59252376333397
  H          -3.91961502542030     -5.91831891082711     -0.93848006908846
  H          -4.78719621688339     -7.47986041735515     -0.86632665706624
  C          -6.21448106494281     -5.80566998669883     -2.48905082791743
  H          -7.16872477140269     -5.38220952344377     -2.86415267147100
  H          -6.15059659384399     -6.85476855898826     -2.84861732792738
  H          -5.38391812850014     -5.23607497163967     -2.95635039627326
  C          -7.30454741346708     -6.56580290437248     -0.34054779986000
  H          -8.28829614110332     -6.15905700336150     -0.65217035839542
  H          -7.27097879127101     -6.56011789775850      0.76919535349286
  H          -7.25982008837605     -7.62395406831247     -0.67562284202538
  C           6.14241926390835      5.75984113136569      0.93971243973847
  C           4.82376464329433      6.43393693920633      0.50952729928190
  C           6.23271326109151      5.80905083300736      2.48612864518060
  C           7.32128173080894      6.56328203206257      0.33479505278066
  H           4.70544081342375      6.45428283848933     -0.59358473934387
  H           3.93545433650163      5.92664549139220      0.93939741268014
  H           4.80765389758847      7.48546418240015      0.86386757843147
  H           7.18616546406689      5.38275723333344      2.86001651766256
  H           6.17301632052677      6.85878533209205      2.84453609963691
  H           5.40108092288381      5.24279641877537      2.95559004048947
  H           7.28022570802603      7.62198046468534      0.66860295543110
  H           8.30437144507090      6.15405390620147      0.64526750608343
  H           7.28583373699519      6.55627061108487     -0.77487926221967

#=============================END

173
3full - [MoO2Cu2(Lcat-full)2]2-
  Mo          0.41180761531525     -3.77187543289430     -2.03001103883764
  Cu          2.89734242517661     -1.24489562431575     -0.64363320428000
  O          -0.56410711527314     -2.58406488906128     -3.29616232966387
  O           1.16437106749829     -1.64776540355641     -1.64111341911354
  O           5.48737873381382      0.64728681347010     -0.83713515700028
  O           1.86619730651090     -4.12778719679335     -2.87928484541840
  O          -0.60599313489014     -5.12211811123079     -2.35672044817806
  N           4.34901924610765     -2.39337989807834     -0.06431746104790
  N           2.72404554662131      0.71609166407507     -0.78155592711825
  N           6.56370439125258     -1.16149095432875     -2.71866990481754
  C          -0.30445017863640     -1.27053279099282     -3.40261587319229
  C          -0.89619083733720     -0.44650030249162     -4.36901507442297
  H          -1.59535595118391     -0.88910097150881     -5.09475160381632
  C          -0.58745952568456      0.93555154371871     -4.39828367721682
  H          -1.05697043185088      1.58207991953998     -5.15529030118089
  C           0.30314146895309      1.47369852551872     -3.47135285681074
  H           0.54135958509446      2.54901596834009     -3.48776385681156
  C           0.95355498319250      0.65379851909590     -2.49362581896160
  C           0.64848282388940     -0.74587858461668     -2.46463714639556
  C           1.88687034722017      1.30651333438786     -1.60147467822198
  H           1.89690145281421      2.41592049417473     -1.65241737088491
  C           3.48647373766740      1.53241961708909      0.09834920698444
  C           2.83106539151535      2.38870503402518      1.00721953995403
  H           1.73261988636077      2.38847514006929      0.99157135607351
  C           3.54648447175120      3.18466703066353      1.92367574011822
  C           4.95355008311011      3.10068969068563      1.88484775489607
  H           5.54223330642554      3.71195745602906      2.58546909129028
  C           5.65346710588681      2.27010958629370      0.98458032395156
  C           4.90794492737188      1.47271403471957      0.09452132238623
  C           7.18893362933157      2.26256902705035      0.97533952828112
  C           7.70626370549433      1.78319716933322      2.36024330668848
  H           7.35020113471563      2.45201213783437      3.17023833176833
  H           7.35567534786435      0.75471711736643      2.58291099333343
  H           8.81476168320797      1.78343606348539      2.39054475009380
  C           7.70050761190169      3.70445773770487      0.70561401748298
  H           7.35128406875744      4.07571911052697     -0.27974074934628
  H           7.33974476097472      4.40624050209398      1.48453161502051
  H           8.80826212835640      3.74382157378160      0.71537977801099
  C           7.72333358129867      1.31486134754978     -0.11364225451168
  C           9.12026237676747      1.22480083658592     -0.31910881377224
  H           9.77467378080319      1.83997268153449      0.31180191394479
  C           9.67637667535078      0.39003015659265     -1.30150087635811
  C          11.19904123233836      0.28979376998981     -1.55303901277250
  C          11.66985928356791     -1.16703754731250     -1.31220111202690
  H          11.47261464398538     -1.48534139643673     -0.26691687383467
  H          11.15960853388768     -1.88445761064400     -1.98698956765745
  H          12.76200771283805     -1.25791800238902     -1.49372839851802
  C          11.50366044653864      0.68764466005618     -3.01944554467505
  H          10.98707574816730      0.02535936387542     -3.74396358442408
  H          11.18472998260880      1.73066741558060     -3.22718662330635
  H          12.59355123052967      0.61947118601221     -3.22297046347701
  C          12.00392519251806      1.21876253158264     -0.62160154269577
  H          11.73368129120430      2.28581641354286     -0.76137679623281
  H          11.85809284584210      0.96649926151706      0.44905558343807
  H          13.08769556394209      1.12075543256380     -0.83923196722050
  C           8.79118420514432     -0.39479048685640     -2.07145656371306
  H           9.20905640652588     -1.08107060425153     -2.81870705458389
  C           7.38488144809501     -0.35980947443662     -1.91012239138235
  C           6.86678182596628      0.54636363026829     -0.92064350676587
  C           7.15535458595837     -1.81297198071824     -3.88275760068287
  H           7.82555971429596     -2.66927766968545     -3.63095009341765
  H           6.34203770787029     -2.19928912295214     -4.52646483813359
  H           7.74256999190935     -1.08599053126155     -4.47947934334468
  C           5.32862122594921     -1.74809187373244     -2.20971630070900
  H           4.52892836809478     -0.97982378684637     -2.09638568894786
  H           4.96051969569141     -2.46052663206076     -2.97618380327756
  C           5.43515565829854     -2.48631141818575     -0.88559686256391
  C           6.56448828801835     -3.23649447120117     -0.51692452819041
  H           7.42151886912971     -3.29572473385868     -1.20334082220160
  C           6.58334816013116     -3.90285812542449      0.71736439798971
  H           7.46082148392550     -4.49499690323212      1.01896988346188
  C           5.46102084797210     -3.80102015871758      1.55680114911276
  H           5.42740879943698     -4.30041401077514      2.53618088796502
  C           4.36670915343657     -3.04370345889742      1.12831443925744
  H           3.46637799691678     -2.93978076375195      1.75208052869391
  Cu         -2.97389267495620     -2.31904275928761     -0.82756126129956
  O           1.18049576551337     -4.19260978153995     -0.24869087871224
  O          -1.14722061854850     -3.08753761151610     -0.43469794444708
  O          -5.21569158237442     -0.25491628242543      0.34464186708725
  N          -3.77044816427449     -1.49794636709810     -2.39588009321498
  N          -3.73107409808761     -2.54012137646890      0.98078412122843
  N          -3.72875528665616      1.83698705758077     -0.82888346403497
  C           0.49723884344529     -4.05295347527938      0.90092859375737
  C           1.00663336530543     -4.46491176725972      2.13884911387118
  H           2.00533083171411     -4.92538621523722      2.17881807301244
  C           0.22800305255834     -4.30208033209901      3.31101333794862
  H           0.63061288031473     -4.62700142745873      4.28259627194102
  C          -1.04889284183996     -3.75525681105237      3.22690982687695
  H          -1.67273657167645     -3.65962313847071      4.12979304315170
  C          -1.60751497865901     -3.33297381725042      1.97573102490109
  C          -0.80524725822982     -3.45287018829471      0.79125953850920
  C          -2.99749643473883     -2.93875358225969      1.99701067239825
  H          -3.49033883616024     -3.02950374805923      2.98813007409285
  C          -5.13871300973234     -2.48861535296503      1.17769803836681
  C          -5.80088316817228     -3.62311133479078      1.69811169462366
  H          -5.18146297635667     -4.50206387475108      1.92258338752094
  C          -7.19565717380883     -3.65762069558464      1.88333938481668
  C          -7.93729375436799     -4.89959807181568      2.42646846139038
  C          -7.91398365316395     -2.49545883146627      1.53738389205111
  H          -9.00579489039220     -2.48282826890995      1.67285754590010
  C          -7.30057370883070     -1.33425494480013      1.02320742838799
  C          -5.90431591784976     -1.34012501792871      0.82762636388809
  C          -8.15290076543056     -0.09443559633624      0.71677693222262
  C          -9.21270992017213     -0.45301494593447     -0.36155726630651
  H          -9.87540797971678     -1.27156115231236     -0.01379448925745
  H          -8.72851363222882     -0.77939692990778     -1.30462801096952
  H          -9.85571653062299      0.42093608260847     -0.58997249865720
  C          -8.87383990847308      0.35701449688319      2.01726659453465
  H          -8.14218181240446      0.61720503259374      2.80943610600012
  H          -9.52992672284385     -0.44808313620052      2.40517999073922
  H          -9.51181623899123      1.24440199031126      1.83242031945496
  C          -7.27562052663919      1.05247112344970      0.18733066769495
  C          -7.87891164583100      2.29814785138029     -0.10542660797975
  H          -8.95811164615507      2.40063474713117      0.06677473660639
  C          -7.13997962304741      3.38644656295098     -0.59589038024605
  C          -7.77837680677413      4.75943986266853     -0.90966195800359
  C          -7.59032752656721      5.08753864561596     -2.41262378405087
  H          -8.07701488055949      4.32325090305505     -3.05436894923530
  H          -6.51906092380259      5.13534278397143     -2.69636098762422
  H          -8.04425044204014      6.07214200677870     -2.65425184864702
  C          -7.08658014116545      5.85453472455198     -0.05912903366631
  H          -6.00009821913573      5.92077976478529     -0.27296133946593
  H          -7.20683055563975      5.65631348858748      1.02672971594589
  H          -7.52965265666762      6.85052554735976     -0.27271874905096
  C          -9.28827147191996      4.78320195895651     -0.59549807112171
  H          -9.49526909543694      4.58056819964389      0.47553840671225
  H          -9.85247219418103      4.04239585982677     -1.19893601248805
  H          -9.70373749016743      5.78512039673643     -0.83002769949834
  C          -5.76167066133335      3.19005884314423     -0.82663569268187
  H          -5.17530977451649      4.01385237514863     -1.25248708873872
  C          -5.09976061091982      1.96547830479615     -0.56536131984244
  C          -5.89266241572093      0.90174273122973     -0.01122444621754
  C          -2.95653648229736      3.04074809843022     -1.11712554219408
  H          -3.15060929253778      3.46994882979302     -2.12882290959523
  H          -1.87891797661956      2.79735283283165     -1.05475786722304
  H          -3.16778545480546      3.82899293815188     -0.36656200356256
  C          -3.14998033433988      0.57362625225635     -1.27043555467823
  H          -3.06667632771545     -0.15394679611984     -0.42884687595100
  H          -2.10978302301674      0.78019245779488     -1.59876238289079
  C          -3.86109777734161     -0.13665710341639     -2.40912671071784
  C          -4.54244396456366      0.53861747016796     -3.43528358688865
  H          -4.59520248521483      1.63665173148873     -3.41720862423419
  C          -5.14185203418040     -0.19631451997399     -4.46978495572141
  H          -5.68092734221155      0.31815227547790     -5.27982277019128
  C          -5.03282786993099     -1.59737587412955     -4.45508838698456
  H          -5.48331439439912     -2.21777532099314     -5.24374387753122
  C          -4.33609988091313     -2.20734622051979     -3.40694472115524
  H          -4.22420328203256     -3.30160114229051     -3.35768374600728
  C          -6.96657095354276     -6.03951537140838      2.79539279602915
  H          -6.24556627167294     -5.73408737940013      3.58163055031327
  H          -6.38708906516412     -6.39661363594806      1.91904458751824
  H          -7.53843641655378     -6.90580998100462      3.18745172725939
  C          -8.91891766455535     -5.41963932789000      1.34560235701995
  H          -9.67161438987371     -4.65276577167914      1.07032442596163
  H          -9.46808832768280     -6.31070424548459      1.71725013660532
  H          -8.37983824588574     -5.71426629200921      0.42088711044795
  C          -8.73690012692896     -4.50829087978731      3.69475250140315
  H          -9.49218626303188     -3.72387841404920      3.48371946993870
  H          -8.06615659724740     -4.12799006250912      4.49359950518004
  H          -9.27813182370539     -5.39035439734104      4.09798128553459
  C           2.85217560456086      4.11983667160684      2.93944514965103
  C           1.31544016700262      4.04662340967116      2.83899699247942
  C           3.26825582099188      3.71706071087626      4.37678120735265
  C           3.29320469656684      5.58122537592535      2.67147958905278
  H           0.94599369952115      4.35242143140468      1.83839287818427
  H           0.93296525257132      3.02615405196879      3.04826229895176
  H           0.85788176104785      4.73029662750767      3.58362642429766
  H           4.36490459959219      3.78995505077114      4.52562034638095
  H           2.78472965456833      4.38455060754736      5.12123130201722
  H           2.96285663454348      2.67472094340127      4.60663932645337
  H           2.81261270475982      6.27085686137540      3.39755908869244
  H           4.39103341460956      5.70592983103829      2.76939116336618
  H           3.00448996504155      5.90852085397730      1.65057747358678

#=============================END

118
2' - [Mo2O6Cu2(Lbdt)2]2-
  Mo          1.06771598409399      1.21182982828052     -0.30376137903197
  Cu         -3.06936941885203      1.51756119049941     -0.77154599403154
  S           1.80209323863302      1.39108901195024     -2.82250880337582
  S          -1.05615588125859      2.18654953134719     -1.65164924878030
  O          -6.02818183779121      2.77111190649510     -1.43464127480523
  O          -0.03409268156843      0.70712504382911      1.04186631169902
  O           1.47193913612034      2.84716362123867      0.11341861433601
  O           2.59196478627590      0.32287585975716     -0.08247872907433
  N          -3.73046060311717      2.53028623304976      0.85194411525708
  N          -4.03251927229884      1.17914299909298     -2.49133563242901
  N          -5.18010010660018      5.39794721454656     -0.90370493263682
  C           0.35597407383489      1.31767186404864     -3.82366472470967
  C           0.49058666228113      1.03358279187644     -5.20213889271738
  H           1.50360628249418      0.90111030468519     -5.61559857147220
  C          -0.63172849476608      0.90996184805944     -6.04442061297084
  H          -0.49537215118219      0.70068344028604     -7.11712936371647
  C          -1.91120347826876      1.00602878653336     -5.49947185193114
  H          -2.79809534376657      0.83588393846966     -6.13096614776395
  C          -2.11003821699603      1.28333562482889     -4.10924153056627
  C          -0.96054739816148      1.53592413039698     -3.27623643579279
  C          -3.49689122115294      1.12878387593566     -3.69037854957181
  H          -4.17426814649909      0.86210661422425     -4.52938504442211
  C          -5.35756722779063      0.68655665616790     -2.36241246890141
  C          -5.68439292065840     -0.62564252739634     -2.77043144562277
  H          -4.89035351552187     -1.25290314858050     -3.20346176689329
  C          -6.98289433408958     -1.13195939865728     -2.59564884494983
  C          -7.97262000633564     -0.32744748405037     -2.01280566478121
  H          -8.99318542202095     -0.71681151395002     -1.86890634579851
  C          -7.68370163194191      0.98891464224042     -1.59440851347796
  C          -6.37874305209922      1.48753304477505     -1.77204499709487
  C          -8.74240394523891      1.85477390173111     -0.95000884902314
  C          -8.31713241984405      3.29857356135541     -0.78057532053981
  C          -9.26307855090363      4.28022678489260     -0.41649665996358
  H         -10.31554714625875      3.98640513619699     -0.27846570104495
  C          -8.85766108163589      5.60890844712748     -0.23858309565516
  C          -7.50977068780374      5.96885633742538     -0.39155666988308
  H          -7.21452464757479      7.01023623731581     -0.20925518664135
  C          -6.51726644524302      5.01709198372187     -0.75328587247026
  C          -6.97495633614722      3.67344475966697     -0.97739332250528
  C          -4.86265414530891      6.82166278226164     -0.91718787856501
  H          -4.94602168456632      7.31419717098442      0.08120242919655
  H          -3.82236587507478      6.95270372500379     -1.27130923492532
  H          -5.52901486325537      7.36351729180031     -1.61888744407898
  C          -4.07893748458189      4.48441336803479     -0.58579189769281
  H          -3.97821246726222      3.67035887222914     -1.33266227059742
  H          -3.14181658854822      5.07503689227569     -0.64461038742919
  C          -4.14665589096919      3.82520143368069      0.78264180921068
  C          -4.59615601269191      4.51087230467488      1.92695106813426
  H          -4.92276158317457      5.55754830049240      1.83856165529014
  C          -4.61739552665288      3.85535203269854      3.16637291512875
  H          -4.96714967910489      4.37903685761584      4.06954259170470
  C          -4.17578588620363      2.52261092383280      3.22985035052970
  H          -4.16665035424996      1.96216587740800      4.17664938844532
  C          -3.73650957182740      1.90257675593540      2.05531019693328
  H          -3.35939665962281      0.86462609521992      2.05257437980348
  Mo         -1.06797140154477     -1.20614524172094      0.30771835786832
  Cu          3.06923081478534     -1.51232268796207      0.77310146393134
  S          -1.80070252265112     -1.38403131230046      2.82738285600881
  S           1.05667156609179     -2.18161235722941      1.65440779405756
  O           6.02841794303788     -2.77635617807314      1.43792530210432
  O           0.03361273518162     -0.70223482352423     -1.03824527500573
  O          -1.47131336401163     -2.84209160359415     -0.10827807789140
  O          -2.59328763669698     -0.31900357526722      0.08628640691930
  N           3.73161112639722     -2.52170829927008     -0.85299581717024
  N           4.03477659059378     -1.18143818486398      2.49460031920297
  N           5.17373600054679     -5.39817766513558      0.89496185478947
  C          -0.35373577610974     -1.31401036750506      3.82796760606106
  C          -0.48724581957456     -1.03156268876620      5.20687984800549
  H          -1.49994863584430     -0.89767680504204      5.62067582253310
  C           0.63553337430475     -0.91119909904799      6.04895293162065
  H           0.49990225489594     -0.70292424633717      7.12195708918849
  C           1.91467564590750     -1.00891535604208      5.50364617822901
  H           2.80205073360688     -0.84140672249704      6.13516070876168
  C           2.11252078582961     -1.28443191026645      4.11291431258931
  C           0.96220427755308     -1.53360869253657      3.27983272517881
  C           3.49940875697460     -1.13193680235926      3.69375635405681
  H           4.17754111525713     -0.86817939902300      4.53310161411713
  C           5.36080113981553     -0.69125123163988      2.36650875634435
  C           5.68976359702699      0.61995160458348      2.77609391968433
  H           4.89639183124308      1.24828546486985      3.20880073644609
  C           6.98899242506455      1.12450218562154      2.60181380287094
  C           7.97770671852903      0.31868564463184      2.01906169955574
  H           8.99922396110272      0.70614510314255      1.87679337294105
  C           7.68709692312868     -0.99729379552127      1.60061140487467
  C           6.38108789427327     -1.49372990198717      1.77670897349243
  C           8.74541965209627     -1.86469801923037      0.95765882646470
  C           8.31624697557325     -3.30659492931913      0.78193852450093
  C           9.25982784404755     -4.28933265661367      0.41475325695217
  H          10.31316367828373     -3.99794490573013      0.27825209066717
  C           8.85107011616329     -5.61621747481744      0.23115447675256
  C           7.50215165226734     -5.97336347986403      0.38176719569197
  H           7.20435987736956     -7.01332491496663      0.19552067891390
  C           6.51204672332097     -5.02045875177178      0.74687894141366
  C           6.97315924102551     -3.67896005300401      0.97707389848181
  C           4.85234366419001     -6.82103819120731      0.90330538500479
  H           4.93443449519585     -7.31038479315074     -0.09677721646987
  H           3.81165302285171     -6.95046846815669      1.25685596281781
  H           5.51711565955552     -7.36720880618036      1.60315647516236
  C           4.07538299224110     -4.48063932932463      0.57898972717093
  H           3.97596905375723     -3.66889495786682      1.32850224894981
  H           3.13663760643216     -5.06902710211876      0.63482619205061
  C           4.14573628267880     -3.81737243162600     -0.78724851917959
  C           4.59528135279549     -4.50021853412904     -1.93323215033872
  H           4.92130522395077     -5.54730368774363     -1.84759329714402
  C           4.61801876616587     -3.84111433870094     -3.17073404655261
  H           4.96797076093597     -4.36253770704628     -4.07513699920705
  C           4.17807039865425     -2.50763590976148     -3.23060004535414
  H           4.17020379036448     -1.94438928273350     -4.17574524726074
  C           3.73935531805616     -1.89033135242707     -2.05438396563044
  H           3.36360429680953     -0.85191131095806     -2.04875647360104
  H          -9.59179158115576      6.38049434376784      0.04220109929479
  H          -7.21657532699693     -2.16086783629605     -2.91006595757572
  H          -9.00834565597726      1.43209232411837      0.04732709334870
  H          -9.68247492118272      1.80549526382843     -1.54136501910948
  H           9.68324349584087     -1.82035160889224      1.55303568069486
  H           9.01690149843534     -1.43981405282888     -0.03721081105494
  H           7.22456600028671      2.15234174830000      2.91830652656360
  H           9.58362272400195     -6.38873361244779     -0.05119584111885

#=============================END

118
i' - [Mo2O6Cu2(Lbdt)2]2-
  Mo         -0.10007998141270     -0.67798762534920      0.12298335762799
  Cu         -3.94418845602262      0.30728460955202     -0.31513703918640
  S           0.84490869151141      0.14350046148947     -2.09884779661154
  S          -2.10697315753181     -0.76098533180659     -1.39346729721484
  O          -6.03056719968211      2.81030631283389     -1.76092583667198
  O          -1.22619512439866     -1.78461564534859      1.11055494074601
  O          -0.03768609891870      0.80379661846096      0.99821316067446
  O           1.47896318642501     -1.45453613903443      0.20876927452455
  N          -4.14732412034010      1.86982665136228      0.99683976408520
  N          -4.85854950528680      0.37362548020948     -2.10170315778916
  N          -4.11523397300603      4.77811127260576     -1.26583974589497
  C          -0.49652447712658      0.61550159794660     -3.14538777025008
  C          -0.25234643142938      1.29035004489060     -4.36401779966823
  H           0.78486284753101      1.53800832823913     -4.64071586103235
  C          -1.31243528745946      1.63639792237673     -5.22271857971564
  H          -1.10098642840322      2.15141095508321     -6.17271799325846
  C          -2.63138211529461      1.34618210078347     -4.85870207003027
  H          -3.46770947287227      1.65542189324001     -5.50589043846784
  C          -2.92572224065640      0.68904588530733     -3.62984663161666
  C          -1.83581922387509      0.26863234992164     -2.79739047965779
  C          -4.34182354852939      0.60283274553660     -3.28631401831936
  H          -5.03395396139649      0.84427873410304     -4.11995045939474
  C          -6.27662976494924      0.46574795173346     -1.97789108958042
  C          -7.08880741931947     -0.68371895622093     -1.99728097883437
  H          -6.61265180314228     -1.66509406715953     -2.14327149525784
  C          -8.48006558784717     -0.56731878970895     -1.83099550507731
  C          -9.06576827430880      0.69558448777339     -1.64689249431839
  H         -10.15679794976769      0.78795816002199     -1.52438965868475
  C          -8.27774889358692      1.86532027874781     -1.62644611889450
  C          -6.88474838053456      1.73408642980387     -1.77987699908677
  C          -8.89084804238373      3.24252479620692     -1.49644355081768
  C          -7.86544292327365      4.34169546530584     -1.29281446922409
  C          -8.27741062543276      5.66539912753752     -1.02878198665120
  H          -9.35331874628963      5.88740772979148     -0.94938236058840
  C          -7.32240151339940      6.68128746699058     -0.88956688824532
  C          -5.95100743684160      6.38922102078766     -0.96777539120979
  H          -5.22424302320857      7.19755063035552     -0.81358231706151
  C          -5.48497641726450      5.06870537167662     -1.20563883941226
  C          -6.49049782302399      4.06545368218655     -1.40694538854494
  C          -3.17935393007515      5.89284897640203     -1.37010368051103
  H          -3.05149419090237      6.46944034976455     -0.42267844020485
  H          -2.18616082382281      5.50084625068490     -1.66290997571154
  H          -3.50825958642295      6.60110834419951     -2.15718595471029
  C          -3.57654430764695      3.52693959565725     -0.72150805718038
  H          -3.82212921712121      2.65112068824655     -1.35454076063282
  H          -2.47077538284078      3.61904408576009     -0.73509834303074
  C          -4.00477686687720      3.18922913215810      0.69691892627588
  C          -4.22017977530159      4.18607050039351      1.66837544952040
  H          -4.09339311640216      5.24376968217370      1.39599792114727
  C          -4.58703333905935      3.82037309952830      2.97042236512765
  H          -4.75796193293921      4.58980164536103      3.73916631641417
  C          -4.72184357687449      2.45546979778482      3.27391682869519
  H          -5.00167372752745      2.11432552540168      4.28161408823438
  C          -4.48703231372099      1.51703763942110      2.26353353880297
  H          -4.55224292698093      0.43191427221378      2.44806944983570
  Mo         -2.92717809691422     -2.21073324969854      2.15409820287854
  Cu          3.11421136315714     -2.65873333987666      0.93621690023568
  S          -1.20510763489669     -3.93499675503157      3.43833511187375
  S           1.79715304623218     -3.94423440002150      2.23946978130940
  O           6.35788795407359     -2.14555641748579      1.02595653830540
  O          -3.82327276642890     -3.70382286584597      2.11619713747306
  O          -3.17213377417720     -1.35935035392411      3.65137938854019
  O          -3.87671619037002     -1.20127370940642      1.00319732418155
  N           3.92881002825946     -3.31903576996762     -0.75886139706082
  N           3.96040415045815     -1.42893804424537      2.27627370455056
  N           6.80112122078673     -4.93242316331368      0.84471282210042
  C           0.10544840349956     -3.00713907719250      4.18802335624479
  C          -0.12418884857344     -2.38002130407599      5.43210164727739
  H          -1.10882235646982     -2.52142165781978      5.90543993882273
  C           0.85080631798907     -1.58074536476646      6.06884747233320
  H           0.64159531029440     -1.12294260585574      7.04890202831069
  C           2.05221836422123     -1.33299962046860      5.41183891009063
  H           2.78986540593738     -0.63881112332928      5.84760102353260
  C           2.34311540806474     -1.91733920007401      4.13527187259131
  C           1.41553327961748     -2.88253605830485      3.56569550266872
  C           3.51419080582548     -1.32830819736679      3.51287162018549
  H           4.05181783362236     -0.61911968703904      4.17912740948793
  C           4.88285345625500     -0.45003982960887      1.84255930947248
  C           4.60157722161998      0.92498132682895      2.03048454653387
  H           3.65775626646742      1.20001839050173      2.52515623520938
  C           5.47599734062690      1.91877800398908      1.56478556412841
  C           6.65459886759943      1.55059996820449      0.90180474624842
  H           7.34912706399528      2.32010425749172      0.52842859710914
  C           6.97181541292312      0.19158837569105      0.69248465927265
  C           6.08867269160385     -0.80204429015076      1.15969480586972
  C           8.23903423764981     -0.19510701422193     -0.03353312582236
  C           8.52295463801902     -1.68061975154079     -0.00237181516994
  C           9.76668322720858     -2.16788279629178     -0.45704496313262
  H          10.52579780121197     -1.45236019298545     -0.81028975975992
  C          10.02182853963094     -3.54429666194826     -0.45253881323929
  C           9.03506853895365     -4.44617111457748     -0.02737620737991
  H           9.24506201671488     -5.52240816064951     -0.07314190949633
  C           7.76387253364433     -4.00627787037749      0.43441141309106
  C           7.55186264988935     -2.58373388792878      0.47066547217823
  C           7.20154168721020     -6.32412244135800      1.01986939346699
  H           7.38131570974403     -6.86704378096798      0.06109057416992
  H           6.40172261829767     -6.85990193552934      1.56568732858165
  H           8.12682626687610     -6.39209233556406      1.62748436669927
  C           5.37019810591827     -4.68064355212101      0.67245971572003
  H           4.98700085474798     -3.92394525803422      1.39006728908067
  H           4.84333361417024     -5.62594203106643      0.91753472919891
  C           4.93557979626118     -4.23835727171483     -0.71564248739836
  C           5.50824597537896     -4.75258907780337     -1.89235586834124
  H           6.31686670038217     -5.49520920194479     -1.82152243047359
  C           5.04016887050240     -4.31724995454645     -3.14176493857421
  H           5.47940878112410     -4.71000271462732     -4.07166901835263
  C           3.99779454879893     -3.37450202447057     -3.17753228061964
  H           3.59510317682406     -2.99752954391890     -4.12955572549235
  C           3.47067961066678     -2.90693178539837     -1.96927785573614
  H           2.65296310460331     -2.16655766109894     -1.94592887606790
  H          -7.64097707539548      7.71772296299056     -0.69602664374492
  H          -9.10877608401553     -1.47087121929550     -1.84905960924110
  H          -9.62108568990772      3.25516803930389     -0.65780432084226
  H          -9.49618315561384      3.46372757062542     -2.40609929488254
  H           9.10190585342219      0.36243306391717      0.39205999184395
  H           8.17567809258655      0.14289880501813     -1.09443788735527
  H           5.22871422958962      2.98131023370105      1.71406764983301
  H          10.99163839687015     -3.93195526679591     -0.80232051597893

#=============================END

118
ii' - [Mo2O6Cu2(Lbdt)2]2-
  Mo          0.40930282502900      0.59777781875132      1.73359012858002
  Cu         -3.28941286041591      2.05008899696634      0.31867127362145
  S          -0.34917303282379     -1.68239212791240      2.71399850742976
  S          -1.96735665596889      0.18724095962229      0.68337756886230
  O          -5.69450002358638      2.04030236979049     -1.87202247595167
  O          -1.17074023015266      4.31729821837319      4.05849332159557
  O           0.69671482021135      1.89838488288472      0.62509962225447
  O           1.90517780260316      0.30047217583339      2.63942128195252
  N          -2.75410616502414      3.18193691218763     -1.26738954973698
  N          -5.04255128241766      1.15230103361985      0.65409371168522
  N          -4.03940085107839      0.97440065965193     -3.88443856152662
  C          -2.09787199275289     -1.81974263485249      2.54076565008542
  C          -2.76712201501526     -2.86047272811958      3.22589559175597
  H          -2.16781012730434     -3.57709690286128      3.80969903693546
  C          -4.16678520219973     -2.98661948368064      3.18039943281468
  H          -4.66510012568265     -3.80836273539336      3.71759229385163
  C          -4.91726487333581     -2.04345126336791      2.47721804785625
  H          -6.01740547741767     -2.09966805770649      2.47855949536496
  C          -4.29604191612591     -0.97141545548734      1.76737730324998
  C          -2.85627825272359     -0.89652366370520      1.73816520575448
  C          -5.25055636309284     -0.00588272680029      1.23455338556044
  H          -6.30802419287410     -0.29862701920498      1.40674534482696
  C          -6.17550708458993      1.98645071570838      0.45605928755626
  C          -6.98750489676800      2.37628272945679      1.54301809368779
  H          -6.72881902491976      2.01155452628397      2.54873386245415
  C          -8.07994660115970      3.23756577615756      1.34874080289238
  C          -8.37483645271904      3.71098560214614      0.06194240405361
  H          -9.23075962584108      4.38594784438653     -0.09886031349448
  C          -7.58565484252171      3.34077231316567     -1.04743317375674
  C          -6.48808531159608      2.48166398357623     -0.84355212603728
  C          -7.89085392327843      3.85816415244166     -2.43464346294423
  C          -7.09123252502570      3.16979439844183     -3.52164204878688
  C          -7.42995728199615      3.35554829363402     -4.87878955961776
  H          -8.29529036303220      3.98696062574094     -5.13477939952323
  C          -6.67019377874544      2.73538449785586     -5.87889757193224
  C          -5.55149480715044      1.95706201257077     -5.54466127216547
  H          -4.95156569426141      1.51419260352580     -6.35004317486879
  C          -5.16170435009471      1.74703462500074     -4.19288511848862
  C          -5.99818559745181      2.34773153584571     -3.18988766179161
  C          -3.42264972217561      0.18709926760796     -4.94769433104390
  H          -2.87755729083155      0.80424308047305     -5.70203712340068
  H          -2.69194964515389     -0.51640952467472     -4.49777915085147
  H          -4.18825368272893     -0.40727570120319     -5.48769633002606
  C          -3.20762399745289      1.24981572225987     -2.70925421973866
  H          -3.69988215805823      0.94303744541264     -1.76366025897076
  H          -2.29572709673330      0.61418546845075     -2.80061820463356
  C          -2.77330708507672      2.69460868539090     -2.53936980248700
  C          -2.38547523670596      3.49706680241742     -3.63003780858847
  H          -2.40711850540868      3.07506124826039     -4.64565445408631
  C          -1.97219836408373      4.81815035872185     -3.40993576454049
  H          -1.66641094439293      5.45528361841652     -4.25419919936887
  C          -1.94955228271733      5.30862961423275     -2.09257261587276
  H          -1.63303000494956      6.33772591071235     -1.86671816201084
  C          -2.34158560606017      4.45656207644473     -1.05521896069009
  H          -2.33556491353233      4.77812288766191     -0.00061923259955
  Mo         -1.92471235429417      2.89731550635636      3.38863807350283
  Cu          2.92894241936523     -0.70110725150267      1.06659546140585
  S          -0.19381350441363     -1.33062125967461     -3.27332858234953
  S           1.29550914575899     -0.65216960430051     -0.52555386469191
  O           5.64275631793733     -2.50768437777267      1.57566929469224
  O          -0.59698694049607      1.58219210569708      3.06092788833661
  O          -3.07019971237745      2.27029451784526      4.54083010091501
  O          -2.77433282830308      3.34038377129245      1.88793586187799
  N           4.55328208788294      0.49844968029876      0.98785026808487
  N           2.89968376727596     -2.62140082392174      1.62091742337080
  N           6.68342895182719     -1.76893237129870     -0.93357238448722
  C           0.07195390432443     -2.55635124264550     -2.05782058032450
  C          -0.43779473742484     -3.87342340244517     -2.27489161079879
  H          -1.03647478596197     -4.03304722980418     -3.18638342005031
  C          -0.20279457126221     -4.93793514765417     -1.39507349322747
  H          -0.62194232280998     -5.93455507806966     -1.60936480822759
  C           0.58062824184425     -4.73303975925211     -0.25537023661995
  H           0.80468310023352     -5.56957247093126      0.42518081436507
  C           1.12667053866899     -3.44570620473735      0.03714995241896
  C           0.82425344805716     -2.33516023724037     -0.82666364932609
  C           2.01420201776583     -3.48830166070152      1.19804041583317
  H           1.97347910195683     -4.46099322783474      1.73295444901241
  C           3.64120587885045     -2.94997431070759      2.78295708327470
  C           2.99885759469318     -3.34043547869528      3.97836204620546
  H           1.89887876788024     -3.37674733060931      3.99091349334753
  C           3.74569041397126     -3.62973106154184      5.13244495971916
  C           5.14451219969906     -3.53799340066580      5.10096551758474
  H           5.73747297172288     -3.76512624077933      6.00139320128638
  C           5.81994926520177     -3.15210830471650      3.92309237683242
  C           5.06409438803463     -2.85652156338490      2.77295162468703
  C           7.32787627344462     -3.05428869894180      3.88650991433394
  C           7.88240542121095     -2.77176778310672      2.50576965091056
  C           9.27498878808526     -2.81620831771490      2.28224542245552
  H           9.94420582829237     -3.07278929067207      3.11852408331407
  C           9.78815267544249     -2.54124473173222      1.00884139418825
  C           8.92875883900859     -2.18937331972504     -0.04332259544359
  H           9.36076413542662     -1.94186400786797     -1.02147680574735
  C           7.51963112620196     -2.12287109782480      0.13156317295021
  C           7.02094094712825     -2.46306584592033      1.43618002302267
  C           7.25609910383305     -1.71093823164331     -2.27442443663394
  H           7.92948460625865     -0.83640161947000     -2.44063208920403
  H           6.43368482392690     -1.64890481927820     -3.01230821962459
  H           7.83522262218183     -2.63151853337099     -2.49153339091130
  C           5.44469391399586     -1.01732120953831     -0.71936106181139
  H           4.65201695354903     -1.64371675896278     -0.26046751699083
  H           5.06551507674809     -0.72248448609023     -1.71955966893281
  C           5.57775740513805      0.23609236230426      0.13092351614128
  C           6.68958487471380      1.09410468686798      0.04002439385935
  H           7.50181347537671      0.85558633593782     -0.66230176720268
  C           6.74712720916372      2.24328370583326      0.84144859535327
  H           7.60934354466087      2.92496000253493      0.77888031359237
  C           5.68321775394678      2.50690571599102      1.72095200699113
  H           5.68188404297603      3.39250207732824      2.37356391939622
  C           4.60899776976896      1.61215224572114      1.76009045986528
  H           3.74819066142129      1.76312731149646      2.43199878706403
  H          -6.93367378973323      2.87072336424234     -6.93982411120984
  H          -8.69789497615955      3.54133961234579      2.20772594615837
  H          -7.69096863671005      4.95485813046204     -2.47306958783900
  H          -8.97782570781990      3.75786265041466     -2.64448150306012
  H           7.77502331672937     -3.99087463077809      4.28670406838313
  H           7.66489267775518     -2.25512321069686      4.58695705679895
  H           3.22901100506794     -3.92193056790361      6.05979565319729
  H          10.87378036272332     -2.57976000595858      0.82709713483606

#=============================END

118
iii' - [Mo2O6Cu2(Lbdt)2]2-
  Mo         -1.42974796917350      2.12067313621357      2.49848781525708
  Cu         -4.82347980610632      2.57979605467786     -0.03565916903940
  S          -1.95797547340715     -0.23721200882452      3.43531411278805
  S          -3.27913806539802      1.07073451594048      0.78373188356330
  O          -6.68010324995196      2.08878487949913     -2.70166797846557
  O          -4.44480002617087      5.33437041192939      3.92891699142223
  O          -1.18627914998160      3.43259489113915      1.38524159242327
  O          -0.38421984218912      2.33705670509972      3.85935670236392
  N          -4.20260352821923      3.82891323733897     -1.49607086226101
  N          -6.40233202117457      1.34084931423133     -0.05367816014186
  N          -4.43587688141577      1.46705891005207     -4.27822730223170
  C          -3.49920054725362     -0.79481854040664      2.78361941463365
  C          -4.09249685569630     -1.93814518672319      3.36935612155703
  H          -3.54441833457991     -2.46088971266472      4.16971870483712
  C          -5.35518276554253     -2.40689363996731      2.96222427479372
  H          -5.78775212493028     -3.30519561289782      3.42974576340345
  C          -6.06776030167599     -1.69863979844357      1.99532224044135
  H          -7.08582390869812     -2.01403447423657      1.71558673507087
  C          -5.52214382955946     -0.53414371171004      1.37061363482020
  C          -4.17717682289387     -0.12458866578373      1.69984147539127
  C          -6.49271024428666      0.17731903164215      0.54921479853030
  H          -7.47632550139484     -0.33620324054607      0.49966536925744
  C          -7.61403659354384      1.91397048724504     -0.51998950656943
  C          -8.70006573049092      2.11808256752644      0.36002867243107
  H          -8.58725685911183      1.81238179009263      1.41134947930810
  C          -9.88210464210739      2.73186075402049     -0.08541467026425
  C          -9.99256057253829      3.14387812171389     -1.42110382173855
  H         -10.91593462735547      3.62628885349655     -1.77973197619579
  C          -8.92914971377180      2.95553077239339     -2.32927030308455
  C          -7.74485663580662      2.34447815705407     -1.87316213113513
  C          -9.04546005666720      3.40546644870401     -3.76763078067972
  C          -7.88494182554916      2.96311266919366     -4.63420157893633
  C          -7.94015116698233      3.13723337726993     -6.03335545993173
  H          -8.84160711728197      3.58235477540206     -6.48309653910996
  C          -6.85889485196439      2.74122666426848     -6.83031074602661
  C          -5.70456252014703      2.19921277026948     -6.24468487770470
  H          -4.85675454355366      1.93257293516910     -6.88887132299036
  C          -5.59625274792476      2.00977085639140     -4.83982501502624
  C          -6.74328009746213      2.37754702451186     -4.05587777366429
  C          -3.44608050182892      0.87321108372830     -5.17034496131775
  H          -2.86485982633434      1.61983587592281     -5.76278355983362
  H          -2.72619021769018      0.28790263897506     -4.56704691740607
  H          -3.93273290185196      0.17786586685618     -5.88392129158899
  C          -3.95925160731795      1.87649167716477     -2.95474354663126
  H          -4.58814771706925      1.47063542283809     -2.13557655711142
  H          -2.95327151899761      1.42838706247555     -2.82045590375045
  C          -3.85008987453497      3.37576982769875     -2.73059432044108
  C          -3.39687469168079      4.25786452163452     -3.72963719438743
  H          -3.11619069465153      3.86012933000077     -4.71605430612171
  C          -3.30379881344373      5.62956396057751     -3.45476336303193
  H          -2.94973875620501      6.33101837904482     -4.22592923785218
  C          -3.66587446063107      6.08742279180111     -2.17577527519897
  H          -3.61283205711454      7.15384265371815     -1.91056126982124
  C          -4.10331410024563      5.15557452466663     -1.22913514065467
  H          -4.39823298257327      5.44748369893799     -0.20748162062810
  Mo         -4.67755770338367      3.77226643143556      3.18694743414172
  Cu          4.99994696786390     -1.07043618783400      2.31243119901602
  S           0.30946730868345      1.08726913325766      0.92757969034106
  S           3.14001114319497      0.03341136297759      1.87273582233836
  O           7.04964988175164     -3.37875358683255      1.27105818837919
  O          -3.08870741527354      2.78034975925271      3.32535407698599
  O          -5.95946138476694      2.93403722721534      4.02421924472706
  O          -5.13554500806950      4.00517985379122      1.47978665522574
  N           6.81807680597787     -0.36449613899968      2.52157086624278
  N           4.47259708652696     -2.96352977530859      2.28530366118262
  N           7.82529730716336     -1.58151217199867     -0.78329349294800
  C           0.61037936462170     -0.66231547147724      1.09554762281471
  C          -0.41959334938792     -1.55394703513654      0.74834312064855
  H          -1.38451383585388     -1.12541258762525      0.43513754884170
  C          -0.23705567905441     -2.95207555112008      0.79218423352553
  H          -1.05999732325833     -3.62994554286159      0.51666641750027
  C           0.99415043424828     -3.45739717949235      1.19081961920698
  H           1.15223501364166     -4.54722945037207      1.23981938876349
  C           2.08959965749692     -2.60248784175473      1.54510149290998
  C           1.90986361745469     -1.16147082503508      1.49488281963382
  C           3.25667724820756     -3.35706410071866      1.96357833413856
  H           3.06746044800127     -4.45048052416249      2.01145086668993
  C           5.33694107128594     -3.93647875521134      2.84854442406064
  C           4.90549955176122     -4.71140440403478      3.95007305690239
  H           3.89763733717407     -4.52856346663883      4.35258105746285
  C           5.74794650525925     -5.66385547069213      4.54334425554835
  C           7.03580016988532     -5.86324328491545      4.02924802916396
  H           7.70511074100188     -6.61492362335471      4.47738198312617
  C           7.50193680092856     -5.11213150798813      2.92948419200686
  C           6.66131053300675     -4.13947330006487      2.35245820347572
  C           8.87582692439224     -5.37241066740668      2.35954069120043
  C           9.23253753468881     -4.47343616364476      1.19697097058523
  C          10.47975644094212     -4.62812588580501      0.55602896691532
  H          11.17357857844821     -5.40413105492936      0.91588078899266
  C          10.81624855598027     -3.80889043135585     -0.52751184581730
  C           9.93294767033468     -2.80813297186211     -0.95748572937715
  H          10.23699269648178     -2.15000558842218     -1.78147560198151
  C           8.67120016643793     -2.60201981534280     -0.33580767283506
  C           8.32774607546991     -3.49770403012243      0.73666146941841
  C           8.13419968731088     -0.91588559552102     -2.04434686613777
  H           9.00220744876790     -0.21665112246456     -1.98565071909722
  H           7.25085352603463     -0.33058723070052     -2.36392343309938
  H           8.34918286616888     -1.66106333906577     -2.83664921536239
  C           6.94894809959947     -0.86302341810554      0.13622176584191
  H           6.08504645348290     -1.49201196094800      0.44993549143638
  H           6.51490889195498     -0.00607030932200     -0.41912588384423
  C           7.60068742240677     -0.33268527090136      1.40353892793847
  C           8.90800848093220      0.17942025801101      1.44087710100195
  H           9.51165985659608      0.19155112421773      0.52145358679590
  C           9.42615794142363      0.67200327820679      2.64902622614516
  H          10.44867120967566      1.07688889835889      2.69462095590520
  C           8.61200443159405      0.64157508885050      3.79437393301277
  H           8.97122323169273      1.01415268759457      4.76508251703145
  C           7.31822198120287      0.12199347421678      3.68735982432826
  H           6.64667441819556      0.08216689107404      4.55960959637165
  H          -6.89801682310069      2.87033504007957     -7.92344304060880
  H         -10.71453564239538      2.89259893943913      0.61693571518957
  H          -9.12605657898454      4.51702488436125     -3.80322204161681
  H         -10.00052670297927      3.03654524813465     -4.20164718576722
  H           8.95043417626289     -6.43762236665872      2.04373497965670
  H           9.64088454604192     -5.25937369464102      3.16067820906546
  H           5.39505113507861     -6.24658961710145      5.40818664119964
  H          11.78501027790151     -3.92907609884876     -1.03747047586003

#=============================END

113
3' - [MoO2Cu2(Lbdt)2]0
  Mo          1.50674644259710      3.82365268311349      0.15187581150019
  Cu         -2.44349627017574      1.61095563158042     -0.55096723957358
  S           2.58289554401611      2.98681730101562     -1.88273031276237
  S          -0.26425019841424      2.02449823009361     -0.78326264753717
  O          -5.28839018243835      1.45579921799094     -1.86781238890202
  O           0.42449173887249      5.09091781712676     -0.29957695517929
  O           3.00278583163609      4.62486529909282      0.47332313566023
  N          -3.69034932836421      2.43319849965022      0.72306809671521
  N          -2.73057611566582      0.34421910514821     -2.02911040585889
  N          -5.35908047227783      4.29235585757281     -1.94232344575250
  C           1.51609438928172      1.94038457045826     -2.84350748486002
  C           1.99860958016275      1.54004446014635     -4.10613839817621
  H           2.98727942687152      1.89497373658618     -4.43763620544938
  C           1.23933263212880      0.69748024668561     -4.93738254806913
  H           1.63213881643754      0.39013613081733     -5.91827240583227
  C          -0.01033568063717      0.25917385871871     -4.50427737339479
  H          -0.61413968648241     -0.40166978947874     -5.14602273756867
  C          -0.55159005864807      0.65038006608223     -3.24212624367114
  C           0.23005661715851      1.50728709814990     -2.38409743287401
  C          -1.87326278898565      0.09364026883338     -2.99136765554188
  H          -2.18794638546106     -0.64127894016748     -3.76054966904890
  C          -3.88854314242602     -0.47964896439724     -1.96577870955842
  C          -3.75404566824101     -1.88575981927372     -1.98039913094208
  H          -2.74262306364043     -2.31593051986103     -2.03385744384722
  C          -4.87900022211997     -2.71913327253795     -1.89086441350610
  C          -6.15525543404400     -2.15006684572489     -1.78769501471194
  H          -7.04696545412465     -2.79314352409575     -1.71714828481421
  C          -6.32766384217736     -0.75066372913978     -1.76551225815918
  C          -5.19475244911764      0.08365190903659     -1.85084286397135
  C          -7.70732456399908     -0.14916200135774     -1.64558237905407
  C          -7.72900522282195      1.35212720453901     -1.82742475348035
  C          -8.96307990192115      2.02410838526145     -1.94721859292804
  H          -9.89542564597633      1.43829879646756     -1.92929504836587
  C          -8.98989089724326      3.41646874646787     -2.08848166660028
  C          -7.79612510899826      4.15176113151662     -2.07910501174377
  H          -7.84667483686902      5.24581186375737     -2.14845489158586
  C          -6.52706411479431      3.52241104825138     -1.95583647816725
  C          -6.52900920433443      2.08717467942789     -1.87045274527904
  C          -5.44499280071809      5.70161554866397     -2.31380753459752
  H          -5.92951615293256      6.34141620457002     -1.53878410945011
  H          -4.42250613251590      6.08951378892216     -2.48245148658329
  H          -6.01167890904395      5.82168351439319     -3.25916287482851
  C          -4.18349422585702      3.88884221296237     -1.17840527972504
  H          -3.64095472461663      3.05150485104150     -1.67630329425038
  H          -3.47989633435598      4.74640655414039     -1.17627297634561
  C          -4.43471967199438      3.47858124003439      0.26404804038311
  C          -5.35500541091827      4.13767459127062      1.09670002175942
  H          -5.93943688915269      4.97925499223806      0.69718001669992
  C          -5.50952833946990      3.71748845953586      2.42596610108333
  H          -6.22562973625884      4.22358496094576      3.09126684237718
  C          -4.73107822431716      2.64455439992253      2.89228902635001
  H          -4.81708897031982      2.27803660281165      3.92565194978895
  C          -3.83111015931372      2.03496969974896      2.01259889022762
  H          -3.19966337142666      1.19270045158225      2.33559299481860
  Cu          4.09624211628811      0.07530228677725      1.11084994097970
  S           0.21763150349533      3.68124812565160      2.22869001946928
  S           2.53023143614827      1.63578708065574      1.37376670329150
  O           4.93620837842367     -2.94573703122587      1.47957739235625
  N           4.92540171331540     -0.48412841370845     -0.58083001041829
  N           4.23083387220261     -0.65397668754517      2.92513296318516
  N           3.11605891941360     -3.66230870048656     -0.57136693027113
  C           0.79956476551544      2.41160921838847      3.32670145072181
  C           0.15708441236132      2.32586965729588      4.57795467872433
  H          -0.66453545975478      3.02360257789998      4.80486722845212
  C           0.55529272394933      1.37257654495323      5.53257729248529
  H           0.04553973838508      1.31994952637830      6.50637262533391
  C           1.61110423822693      0.51421421504387      5.23696799571722
  H           1.95423523010818     -0.21402608989406      5.98846611004960
  C           2.28784367686837      0.55077313990445      3.97878490051577
  C           1.85892355889996      1.50783085017718      2.98634130127319
  C           3.41559360290955     -0.36645885686150      3.91560012938183
  H           3.60733769509319     -0.87959075418347      4.88019358162451
  C           5.39336588801932     -1.40741316084629      3.25193147275285
  C           6.21802150740136     -0.99443799306806      4.32234422090780
  H           5.93926084370019     -0.08734737164829      4.87960233253975
  C           7.38724126124647     -1.69797152951304      4.64708096918700
  C           7.74377945186111     -2.82854197281497      3.90015605389934
  H           8.65989708418643     -3.38971854172835      4.14423651312629
  C           6.94892376331464     -3.26735910415802      2.82154842981484
  C           5.77603731456170     -2.55587081079764      2.49623928616635
  C           7.35097123034635     -4.48040840418882      2.01794715751311
  C           6.30167332543696     -4.91955702775613      1.02142489321192
  C           6.44984299139630     -6.14768359771453      0.34399688825363
  H           7.32274186014676     -6.78057289435618      0.56825779383798
  C           5.49247134218628     -6.54772679483575     -0.59565724823868
  C           4.40187286180272     -5.71774500135654     -0.89215723142175
  H           3.68752525172157     -6.03475280547119     -1.66259996339355
  C           4.21154854127777     -4.46759807954982     -0.24233498801214
  C           5.17975486555513     -4.11106442167005      0.75838178532874
  C           2.04738368097178     -4.23130598550350     -1.38664394032620
  H           2.32340133842639     -4.36572595970524     -2.45938257399026
  H           1.16989174541059     -3.55857731945270     -1.34470494350946
  H           1.73517860344940     -5.21767102741281     -0.98791737731571
  C           3.19193969548507     -2.20611253701638     -0.51825956613720
  H           3.17297346995568     -1.83459560123058      0.53217922943353
  H           2.27422877791664     -1.81022455399941     -0.99892437551268
  C           4.39429210946610     -1.57481348811264     -1.20170117192546
  C           4.92649749059373     -2.05481894100987     -2.41041460737252
  H           4.47649473555800     -2.93699845485211     -2.88873305940424
  C           6.02037234245007     -1.39864790536521     -2.99350509059510
  H           6.44861246255388     -1.76143551314738     -3.94040053533264
  C           6.55405908881426     -0.26852055942477     -2.35122069380650
  H           7.41112362858646      0.27985443235903     -2.76875941626628
  C           5.97490106379071      0.15861424751943     -1.15224334701228
  H           6.35902369209704      1.03980978728177     -0.61503594400049
  H          -9.94952772353949      3.94779953760902     -2.18667566808960
  H          -4.75378719817062     -3.81269010853634     -1.89406531948597
  H          -8.13557679759370     -0.40279614241176     -0.64794609586389
  H          -8.39073160505956     -0.62763918433500     -2.38031069140546
  H           7.59476961522168     -5.32109213559839      2.70343409133957
  H           8.30224998330428     -4.26695742712752      1.47704433367105
  H           8.02145319246243     -1.35485900828003      5.47871411474488
  H           5.59893281797427     -7.50756758267516     -1.12500760773511

#=============================END

116
2' - [Mo2O6(Lcat)2]4-
  Mo          0.31293147777470      1.37930517110689     -0.56036101980948
  O           0.87170444435001      1.50331831061228     -2.62408383422579
  O          -1.58449673478192      1.16250234492457     -1.84909197202710
  O          -6.21401227396326      2.62072114926823     -1.32702038686917
  O          -0.49888923690471      0.54313413940697      0.83406624682086
  O          -0.17986852556917      3.05153667533148     -0.37500918013206
  O           2.00676146837896      1.43607567931491     -0.15856209548347
  N          -3.65775479230799      2.71939575643857      1.92793541677027
  N          -4.49506061411366      0.99453102690605     -2.70445762286678
  N          -4.98789087304970      5.06348332990636     -0.65341708681420
  C          -0.02345360728195      1.34915882203449     -3.57622540758329
  C           0.27566840023505      1.34621241724660     -4.94937000891486
  H           1.32662009251457      1.47190055823265     -5.26158240366725
  C          -0.75689675446451      1.18939584307458     -5.92159710514046
  H          -0.49867193371275      1.18910204825607     -6.99370234506255
  C          -2.07793179628758      1.03872467105150     -5.52051290127271
  H          -2.87859170119272      0.92248895849874     -6.27090622419194
  C          -2.45206604396206      1.03891902794992     -4.12605691433223
  C          -1.41381715777731      1.17756659463513     -3.12414197762715
  C          -3.86294740428999      0.89504813886737     -3.84852170901669
  H          -4.46901407502746      0.70223536300552     -4.77053332605241
  C          -5.85201942690380      0.68235258680840     -2.67253570096185
  C          -6.39960185701853     -0.46210183124290     -3.31133071837126
  H          -5.71476989010358     -1.13692138317131     -3.84803530255675
  C          -7.77198340547119     -0.75465720696710     -3.24307330126413
  C          -8.63871502920918      0.08932097853854     -2.53151892125212
  H          -9.71631271416988     -0.13288815526523     -2.47330985378021
  C          -8.13613682761970      1.22776097237087     -1.86461606509302
  C          -6.75967918851785      1.50794733777591     -1.93562869993573
  C          -9.02799810999642      2.14139465029968     -1.05242984122272
  C          -8.42721908595309      3.52115843278810     -0.87984605087068
  C          -9.23414968333607      4.65152298779321     -0.63307534776262
  H         -10.32918136687010      4.53571481447892     -0.60379934376672
  C          -8.63690137323984      5.90301012925044     -0.42872245967991
  C          -7.23839567448715      6.03279513099670     -0.42638585284400
  H          -6.79527703870896      7.01609727517154     -0.21970706384502
  C          -6.38304332789703      4.92221471726615     -0.66155247233655
  C          -7.02761308065850      3.67100790942427     -0.94445968315015
  C          -4.42761836228192      6.40952718734860     -0.69930534273939
  H          -4.52465672871709      6.97978662194550      0.25551774314334
  H          -3.34826351228025      6.33541061889921     -0.93655381242591
  H          -4.91303092149138      7.00393297695631     -1.49982267937801
  C          -4.13442177450466      4.03827938083687     -0.05105462656310
  H          -4.28522059191968      3.06067747478840     -0.54768540085571
  H          -3.07888876766915      4.31727523971537     -0.25495073524537
  C          -4.27952779279129      3.82125201282319      1.45347272823597
  C          -4.99434425989056      4.69404265824725      2.30095341764922
  H          -5.49563956467539      5.58352707608789      1.89403479690257
  C          -5.05992494475390      4.40747018789770      3.67412380136098
  H          -5.61385613967504      5.07407201020172      4.35396019755255
  C          -4.40915582680999      3.26450096793791      4.16434521852490
  H          -4.43379081336081      3.00080498336603      5.23257668620706
  C          -3.71849408809621      2.45637499775953      3.24519327101199
  H          -3.18972710611459      1.54910337478696      3.58952048827937
  Mo         -0.43988768643586     -1.67194764366229      0.31169668390371
  O          -1.02940006607828     -1.79951241420409      2.36945634449394
  O           1.43505892799944     -1.41878276250365      1.63619904558677
  O           6.22971489456535     -2.51784230213434      1.32525511359650
  O           0.37465637116974     -0.84057505808214     -1.08542929329072
  O           0.06896532485808     -3.34008053872584      0.14776838687670
  O          -2.12908933785315     -1.74286846837003     -0.10764183172676
  N           3.65584098873763     -3.07092364309060     -1.71729086172378
  N           4.30228108595057     -0.99648701534820      2.54287984662477
  N           5.32331517955668     -5.15371712895319      0.88680345073744
  C          -0.16096544377606     -1.58794528475034      3.33425212156888
  C          -0.48897258207670     -1.56215052230852      4.70071412246561
  H          -1.53965356516933     -1.72785079398487      4.99473605181200
  C           0.51249137618306     -1.32283865248204      5.68862383355161
  H           0.23078527159599     -1.30248446789030      6.75463032013688
  C           1.83182147835592     -1.11282244813517      5.30981802579134
  H           2.60679660114692     -0.92176785142050      6.07176003878965
  C           2.23686298980993     -1.14120070688009      3.92408358385494
  C           1.23286483370462     -1.38109521749787      2.90608290203586
  C           3.63684728603648     -0.89315463310282      3.66781210824088
  H           4.20139388580555     -0.59479775998136      4.58801317984203
  C           5.61705362035095     -0.53880925171959      2.50932571073800
  C           6.01696330883776      0.70376899195038      3.06981552414177
  H           5.24904410282821      1.32940912484092      3.55074271696577
  C           7.34601355459933      1.15204437530753      2.98916017760540
  C           8.31582825740641      0.37160475800722      2.34096423254562
  H           9.35923269522895      0.71821322769315      2.26921488215343
  C           7.96121996032336     -0.86345312893892      1.75580828359152
  C           6.62822918540953     -1.30269040888015      1.84462878742704
  C           8.96281322062669     -1.71581760867668      1.00777154954109
  C           8.53845045765200     -3.16840286101685      0.93692740095235
  C           9.48198177438961     -4.20268022382884      0.76432266529673
  H          10.55346821163345     -3.95196095454077      0.71622924623807
  C           9.04683404565738     -5.53033288227078      0.65524290459416
  C           7.67618725557009     -5.83519563229913      0.68242833509686
  H           7.36158056080549     -6.87926871952141      0.55380337926130
  C           6.68632009728559     -4.82857974886946      0.85209460679123
  C           7.16869559798942     -3.48704976319891      1.02519603633970
  C           4.95200950850144     -6.55789156594554      1.02023809069155
  H           5.11382187267260     -7.16479810571177      0.09710588560162
  H           3.87623986470521     -6.61814424275042      1.27599129265914
  H           5.52369164223135     -7.03469811542812      1.84234252687791
  C           4.31778586017819     -4.28142132250445      0.27730374206191
  H           4.32435500120339     -3.27956359215824      0.74775735172405
  H           3.32062315790385     -4.71450840836468      0.50361142517298
  C           4.40953424332906     -4.08223315059154     -1.23307935098348
  C           5.20470318671149     -4.88732867838100     -2.07578754879544
  H           5.81042421232148     -5.70436529340703     -1.65861947451251
  C           5.21173904009164     -4.62745255461826     -3.45576454539305
  H           5.82636147302702     -5.24143854113655     -4.13299598729887
  C           4.42450599027428     -3.57850547442170     -3.95635278792870
  H           4.39943083000703     -3.33886226714753     -5.03022961275135
  C           3.66148548426456     -2.83373665453844     -3.04092138761662
  H           3.02419291476740     -2.00211218160562     -3.39215339298744
  H          -9.26071416467270      6.79172135240347     -0.24328546162796
  H          -8.16413424008949     -1.65369823721706     -3.74478195102301
  H          -9.20249782107277      1.69066392556381     -0.04546115737309
  H         -10.03249950489730      2.21409325898912     -1.51907370037315
  H           9.96617538661476     -1.63124573116261      1.47480224334748
  H           9.08544746768393     -1.31955284439174     -0.02930085257079
  H           7.62199698203045      2.12395147366735      3.42850190596211
  H           9.77688919943265     -6.34481216057023      0.52476740454745

#=============================END

116
i' - [Mo2O6(Lcat)2]4-
  Mo          0.27935173549906      2.68138897257067     -0.07484385411188
  O           1.05085054013219      1.22972254883379     -1.32408625586133
  O          -1.36839106757475      1.31863887380636     -0.56454918542455
  O          -6.28682987986288      1.78439187619853     -1.17554637036488
  O          -0.60059668410476      2.99794638552148      1.49360187017988
  O          -0.24400984239194      3.92296457969293     -1.16353466797727
  O           1.91788919496046      3.11070830980498      0.30828800092580
  N          -4.03160841962708      4.45806580781089      0.44100388610894
  N          -4.16087516503012      0.08519611450005     -0.81311990260745
  N          -5.63539517276246      3.94197466778951     -2.87364090036267
  C           0.26156447279016      0.28895891565483     -1.84376475093484
  C           0.69313929963190     -0.69415362406289     -2.74380049370613
  H           1.74550377296285     -0.69860188196172     -3.07053979377057
  C          -0.22559737107000     -1.67180802329902     -3.21190324403743
  H           0.11546974257308     -2.44816247014280     -3.91520397168951
  C          -1.54839303332910     -1.65229270626716     -2.77677709667475
  H          -2.25824724502480     -2.41727046777497     -3.13302910846756
  C          -2.03814106114865     -0.65196759029822     -1.86944236340078
  C          -1.11598386542168      0.34578027597885     -1.39672452569153
  C          -3.43489681907224     -0.76509374770778     -1.48492305962221
  H          -3.91043145016362     -1.71147008502702     -1.84436715495272
  C          -5.44087334105043     -0.31096228299239     -0.41431984190575
  C          -5.69086275641855     -1.56579379396151      0.19752494971685
  H          -4.84050567905089     -2.24638539781650      0.35754108790139
  C          -6.97903259837172     -1.92543565246084      0.62678456217767
  C          -8.05063818416153     -1.03584036704327      0.45570415277614
  H          -9.06360872823778     -1.30819250469415      0.79297044060564
  C          -7.84376596747431      0.22908260465572     -0.13467029235409
  C          -6.54924929263134      0.57949046786128     -0.56098158595247
  C          -8.96450329685774      1.23302459753924     -0.28859635903137
  C          -8.66252100657312      2.27902394069813     -1.34174210567545
  C          -9.69789997762163      2.99812214362908     -1.97462667563533
  H         -10.74529555702956      2.76572116223971     -1.72540674816540
  C          -9.38280884122743      3.99690430769886     -2.90559056667629
  C          -8.04377534922353      4.31024703944532     -3.18821362631335
  H          -7.82645374255495      5.12657155202410     -3.88931108859705
  C          -6.96427417565419      3.61570222708310     -2.57569880033268
  C          -7.32199661122662      2.55510980474902     -1.67550764934276
  C          -5.38006819566648      4.83016318808074     -4.00241017601422
  H          -5.65128389548830      5.89676355513300     -3.81419239438900
  H          -4.30037760574293      4.79604936085718     -4.24488031327503
  H          -5.93906429222085      4.49190493246878     -4.89863497547457
  C          -4.59068875439056      3.89181820113986     -1.84770025798145
  H          -4.43761479472413      2.86082302023274     -1.47520559246703
  H          -3.63809061403550      4.18464356618206     -2.33696231901188
  C          -4.78593936328217      4.78874291862161     -0.62855373092830
  C          -5.66469624137094      5.89231881979487     -0.60688598728896
  H          -6.27055462820070      6.14196169308930     -1.48997864854208
  C          -5.75191346524274      6.66531240881716      0.56244641752686
  H          -6.43236137934702      7.53075387724667      0.60518709157243
  C          -4.95910416355006      6.32183352911675      1.66938935388885
  H          -4.99712775642696      6.90309119119771      2.60357298563543
  C          -4.10777573935282      5.20789154897030      1.55757624418748
  H          -3.45186811378659      4.89217246783847      2.39545109328524
  Mo         -1.26053682773434      2.23297553462219      3.28156620504775
  O           0.05010881828097      0.68106979403288      2.29299867956004
  O           2.56513411837597     -0.50042853741469      2.29086407057529
  O           6.29219451383677     -3.34062623978329      1.27113338169044
  O          -2.72017546846769      1.26392235866999      3.23045449218158
  O          -0.36485166130527      1.85182659067781      4.73657142320496
  O          -1.85107390526907      3.85880180768046      3.63541286784896
  N           5.06941847923093      0.88041471960734     -0.65800469473483
  N           4.15319562694802     -2.92552862147658      2.91886361774026
  N           5.70004348941525     -2.69429093713873     -1.40823743163097
  C           0.18945771436491     -0.57185668012368      2.69427034347322
  C          -0.88831544668565     -1.35611420759107      3.14857104088807
  H          -1.87336303724086     -0.86076673063132      3.19500589772810
  C          -0.73798609734081     -2.71480630467630      3.56735009691755
  H          -1.62360108242735     -3.27957576993865      3.90764690178155
  C           0.51276220260179     -3.30968200881177      3.56390740792556
  H           0.64171267118186     -4.35278862777971      3.90552345443238
  C           1.68461453375636     -2.58056809756694      3.13651013313551
  C           1.57307725180502     -1.17910832041916      2.66893935005013
  C           2.92994181323222     -3.28303011476871      3.26619826214471
  H           2.80439783652114     -4.29686388450483      3.73011491972094
  C           5.22309609988738     -3.67216751385506      3.37935562959788
  C           5.29037945332134     -4.23044350122894      4.68896845574579
  H           4.43717695678730     -4.07080515023629      5.36649092117928
  C           6.42355143822390     -4.92823814894113      5.13825524785913
  C           7.53820651482225     -5.08423837071663      4.29941203022689
  H           8.43686774273367     -5.61659259251939      4.65024622777668
  C           7.52741061291236     -4.53684484675077      2.99622031692830
  C           6.38125505269037     -3.85719108211976      2.55111364032901
  C           8.73535247517228     -4.62890253285471      2.08959588465641
  C           8.39256225253831     -4.38886577462693      0.63411357697220
  C           9.25019642284997     -4.83192030415493     -0.39532141622216
  H          10.16613741501152     -5.38421792105880     -0.13158820026257
  C           8.93088080221175     -4.56561572178455     -1.73286441727143
  C           7.77234606087737     -3.84018732653265     -2.05542727479680
  H           7.56172156560145     -3.61645814257080     -3.10959879695303
  C           6.87559990475959     -3.37366640796658     -1.05600544582415
  C           7.20829428922242     -3.70037740879187      0.30357958809340
  C           5.26589844713833     -2.74021313617258     -2.79909937391874
  H           5.85987040142159     -2.09152493569329     -3.48672451082462
  H           4.21155649780903     -2.40297014130675     -2.85062312837088
  H           5.31115295552765     -3.77807153150740     -3.18664026667349
  C           5.20111164324895     -1.54458113404873     -0.65626976227264
  H           5.31725945641292     -1.72720291046461      0.42963775470072
  H           4.10716564242586     -1.45747654325571     -0.82483772450374
  C           5.81912154296450     -0.19066989731889     -0.99796487260189
  C           7.09023699088192     -0.05087706309211     -1.59553568899202
  H           7.68038016125938     -0.93916474911923     -1.86448020783944
  C           7.58931887223688      1.23881868792305     -1.83761398419040
  H           8.57820962762455      1.37259837941422     -2.30425457821716
  C           6.81088895583659      2.35038695312384     -1.47654367428281
  H           7.16151416572833      3.37938995854846     -1.64884725949223
  C           5.55711627144022      2.11263421533480     -0.88852197784509
  H           4.90696012063612      2.95669891646661     -0.59499913517988
  H         -10.18483482453475      4.56121412739535     -3.40722930474156
  H          -7.14236169384683     -2.90360823793415      1.10599554286775
  H          -9.14164440002905      1.74126123161757      0.68987964935974
  H          -9.91663599540759      0.71342749562157     -0.52487793571241
  H           9.23015125714638     -5.61649383745301      2.20639566881154
  H           9.49886197501525     -3.88132594273634      2.41464981473364
  H           6.44091026624429     -5.33933522869778      6.16070028326831
  H           9.59473306664651     -4.90907782745239     -2.54202879658912

#=============================END

116
ii' - [Mo2O6(Lcat)2]4-
  Mo          0.11554179675147      0.27043313249693      2.09021630796021
  O          -0.60589393286055     -1.62235615899160      2.80814757556714
  O          -2.08011130886258      0.05496876371850      1.48580324196112
  O          -5.25756786670939      2.05092512066786     -1.74432886450675
  O          -0.52872603905668      2.58316612140958      6.19854574396706
  O           0.15312478666244      1.78962670589502      1.25184412514815
  O           1.66604958941940      0.11729204577710      2.84800886405168
  N          -1.77165029059614      3.79447844592819     -1.53935602910702
  N          -4.96559303662035      0.81808659296280      0.69252110479486
  N          -3.34092384387230      1.12342283288546     -3.57173614400738
  C          -1.87380667091551     -1.94939652918306      2.67460598002567
  C          -2.44132422702186     -3.13649599550605      3.17233116843723
  H          -1.79088749816007     -3.85503027734665      3.69882377288609
  C          -3.83012481977455     -3.39815694248554      3.01302746244379
  H          -4.25913355311299     -4.33177136178182      3.41257048794761
  C          -4.64468498160975     -2.47303207379607      2.36954934399647
  H          -5.72668452874559     -2.66280672761965      2.26895178230628
  C          -4.12386457953333     -1.24122778549911      1.83317527828993
  C          -2.70463920344924     -0.97947229134445      1.94664217841229
  C          -5.11670440164190     -0.34349572051722      1.27681462881405
  H          -6.15686038209693     -0.74108371943127      1.39045029874676
  C          -6.12042696766900      1.55714423502976      0.42326647105962
  C          -7.16304249183345      1.72304783314641      1.37251945969682
  H          -7.04326702134665      1.26179961831565      2.36508279415294
  C          -8.31095964977975      2.47724404555569      1.07710272568468
  C          -8.44975987103230      3.08673885105114     -0.17944092907666
  H          -9.34943207446668      3.67561731214243     -0.42024490207112
  C          -7.42881141885168      2.96705125691742     -1.14649924421964
  C          -6.27810394511864      2.21905016964073     -0.83469558004322
  C          -7.51990714062099      3.63626054733454     -2.50131299013975
  C          -6.63171035901768      2.96426161134754     -3.52873331728298
  C          -6.91239358479897      3.02870290764621     -4.91023312848790
  H          -7.82103080183727      3.54890055923651     -5.25258010522700
  C          -6.03693135269628      2.42847605929389     -5.82677425858921
  C          -4.85819274012665      1.80430106568897     -5.38573655425043
  H          -4.16838115717423      1.37789791604447     -6.12642014726975
  C          -4.52217500871294      1.73060018488616     -4.00595240559561
  C          -5.48430375979774      2.27602434904484     -3.09023014138722
  C          -2.59240231697266      0.29222365202709     -4.50968201783059
  H          -2.10214287272005      0.86587106381229     -5.33401531153523
  H          -1.80196107545906     -0.23663179482565     -3.93497022343191
  H          -3.25990736619237     -0.46005436274411     -4.98056183408720
  C          -2.56742777431213      1.68604035413537     -2.45772320409417
  H          -3.16021330483055      1.69095617923759     -1.52371024686984
  H          -1.71490762656651      0.98859991031612     -2.27266202559417
  C          -2.03882602415207      3.09867330651299     -2.66794096662551
  C          -1.81956208141148      3.65503290732780     -3.94873350302458
  H          -2.04741587990720      3.07379817380689     -4.85382111024408
  C          -1.30978307986235      4.95804862791535     -4.05133799167315
  H          -1.13378706343844      5.40936141439533     -5.04081762316113
  C          -1.02742973027099      5.67379869102675     -2.87618936735497
  H          -0.62820558203236      6.69904783727094     -2.90746544645047
  C          -1.27489167486330      5.04002193049807     -1.64724929565906
  H          -1.06750174616549      5.56960731025048     -0.69905811635623
  Mo         -1.67487448791980      1.91887256758464      5.04492037165579
  O          -0.49888116338466     -0.69038752969948     -2.13765522206324
  O           0.55340304566406     -0.79514636124918      0.43526023602648
  O           5.23659965894714     -2.55928489851289      1.65804157233771
  O          -0.74901971364882      0.99103535119132      3.72039879575010
  O          -2.76795402929229      0.83265030805456      5.88972759717944
  O          -2.59737956152905      3.23535779376465      4.33681079367124
  N           3.95869874874623      1.29534624425528     -0.30769524583580
  N           2.54116298488344     -2.69821046118350      1.79545009621225
  N           6.13408365104545     -1.69380614018812     -0.85960797909704
  C          -0.34481748359321     -1.81776364170622     -1.54827926038052
  C          -0.78272706131249     -3.06761453967251     -2.11848387791343
  H          -1.31902717069915     -3.01088321028129     -3.08259168575144
  C          -0.55795122358360     -4.32065009192405     -1.51319302243111
  H          -0.92638757995429     -5.23909412552695     -2.00287734330904
  C           0.14283514401284     -4.40438132797317     -0.30610511025958
  H           0.37765720501020     -5.38100496402581      0.14888883930360
  C           0.63333327229494     -3.21136245321213      0.31932266998239
  C           0.30050107744870     -1.92102038848097     -0.21202779425069
  C           1.52412973015444     -3.43235207905936      1.45465535367652
  H           1.35250426422325     -4.40228611229918      1.98736556350408
  C           3.28423485080433     -3.03755568378040      2.92308352433429
  C           2.70004885957608     -3.43460020748321      4.15182413264069
  H           1.60234030522239     -3.47368137418899      4.21806404086699
  C           3.49546286105178     -3.71989619622570      5.27477992601433
  C           4.89254449596773     -3.62036825279533      5.19229190885635
  H           5.52061027204647     -3.84229553138455      6.07010912857074
  C           5.51739389085933     -3.22572305149800      3.98815743949644
  C           4.71035117098946     -2.93468044177478      2.87503537234808
  C           7.02319187991829     -3.11902672447003      3.88692926868918
  C           7.51271753268031     -2.72048831606778      2.50877216513386
  C           8.89731411387416     -2.66667777287434      2.23914193266346
  H           9.60978827858708     -2.91265197561361      3.04246301321177
  C           9.34991157478587     -2.31621972849156      0.96111299464874
  C           8.43406657463545     -1.98451713684417     -0.05044808143509
  H           8.81503090498355     -1.68031140168435     -1.03451900587035
  C           7.03128879958299     -2.00622538071476      0.17337600040706
  C           6.59801802723339     -2.42247035629145      1.48014087177931
  C           6.63528375691382     -1.67205504743852     -2.22888976220922
  H           7.24259224533416     -0.77046824180371     -2.48327645738646
  H           5.77110801793931     -1.69823230019473     -2.92220685042778
  H           7.25842307080262     -2.56744212221120     -2.42781922596211
  C           4.92636654548290     -0.90443926750123     -0.62603693356933
  H           4.37591027943941     -1.29468496149908      0.25259729710831
  H           4.24634220995518     -1.05454326652665     -1.49161275379146
  C           5.11010995998777      0.60003766168467     -0.44296609282384
  C           6.37019095330262      1.23235332455970     -0.40349024149223
  H           7.29283075828712      0.64424448453998     -0.50853956891256
  C           6.42746549456359      2.62379539334681     -0.22125131746798
  H           7.40041793968503      3.13926886725399     -0.18796611275869
  C           5.23075475395699      3.34337534555247     -0.08103831939187
  H           5.22759649620126      4.43415557949086      0.06522000277891
  C           4.02269096692557      2.62670436716808     -0.13011589308985
  H           3.05753176997096      3.15213668519467     -0.01559895038114
  H          -6.25633504953128      2.46323034240805     -6.90582673526026
  H          -9.09963358846195      2.59187029497107      1.83763661832319
  H          -7.22281239547441      4.70884516543501     -2.40684780062664
  H          -8.57268846200800      3.65258795671648     -2.85253435311680
  H           7.48870815768020     -4.08631607946408      4.18198397607069
  H           7.39670843979008     -2.38429441885345      4.63687984611215
  H           3.01772508220860     -4.01336953715538      6.22300609895290
  H          10.42923748527842     -2.28147203070773      0.74397268115314

#=============================END

116
iii' - [Mo2O6(Lcat)2]4-
  Mo         -0.58842650528950      2.78650061805785      1.79119771753187
  O          -1.15776778924414      2.33095729068794      3.80699087970617
  O          -2.66093544339582      1.90803361682764      1.74175218655276
  O          -5.05260022396036      0.27269975285901     -1.91320841086544
  O          -1.99684357589180      6.62861640899214      4.01514593402414
  O          -0.57742932783627      2.84895572557625      0.04690969899251
  O           0.94243490740115      3.39006960002162      2.33291564441944
  N          -3.55814513913303      4.86650666675113     -1.44686871939945
  N          -5.38824844330658      0.85260048528773      0.74693777106569
  N          -2.76121289920245      1.55799852075837     -2.93032420744737
  C          -2.30317181067769      1.72644525295773      4.04394456704151
  C          -2.72953418138990      1.30717280106029      5.31793282362845
  H          -2.07340074560443      1.49630365310578      6.18403292313883
  C          -3.97506439289659      0.64281566212880      5.47964789550548
  H          -4.29256258493417      0.31426030689590      6.48276765628586
  C          -4.78790883043304      0.40313035497882      4.37609537588437
  H          -5.75259825615753     -0.11656374880377      4.50177665144133
  C          -4.41926845780329      0.82844755483074      3.05053907534500
  C          -3.15258294875380      1.49840808174667      2.87062011368094
  C          -5.38240469644651      0.51492120640639      2.01071713848670
  H          -6.22135727938537     -0.11634583958574      2.39641507356216
  C          -6.50198191380176      0.48626223547713     -0.01828756459216
  C          -7.83132465331299      0.46076809962047      0.48395011071677
  H          -8.01039325395779      0.78842571777440      1.51926120098253
  C          -8.91266244221507      0.06704095052379     -0.31958202139672
  C          -8.69337982778372     -0.34139428242496     -1.64490465149926
  H          -9.53183070221756     -0.68539510738196     -2.27159945368512
  C          -7.39385441816496     -0.31648139012726     -2.19171365735112
  C          -6.32754329894048      0.14863096887962     -1.39681169855087
  C          -7.09558669626727     -0.85014173347699     -3.57566193975369
  C          -5.82225303383655     -0.27139035593626     -4.15471857376871
  C          -5.54523316655335     -0.34479992044189     -5.53629688888273
  H          -6.28607938473332     -0.80256129493623     -6.21082073116519
  C          -4.32453297902340      0.13798811180161     -6.02774856484592
  C          -3.40298604838095      0.75404785439240     -5.16552141806310
  H          -2.47593968641712      1.17024677078674     -5.58250012603518
  C          -3.66371686665174      0.90064527767032     -3.77572549374323
  C          -4.87335528097199      0.30128947431184     -3.28751035396741
  C          -1.40319565932838      1.79456079755608     -3.40712608639414
  H          -1.32413042940624      2.59701678927831     -4.18010326035059
  H          -0.78305742623272      2.09675842175762     -2.53978211775896
  H          -0.97480790952233      0.86576556607809     -3.83570530057388
  C          -3.21835868703000      2.51096974923672     -1.91534729844196
  H          -4.09095959588032      2.09301725794524     -1.37563232407141
  H          -2.41446193786546      2.61586855387684     -1.15303312452384
  C          -3.56420861256655      3.91385704005096     -2.40651343777079
  C          -3.87629302327089      4.22213434697915     -3.74885712744746
  H          -3.87550291363256      3.43474487481686     -4.51639204562674
  C          -4.18820075112287      5.54823680239133     -4.08915035166169
  H          -4.43512275912070      5.80933697548454     -5.13067400703723
  C          -4.17412964529064      6.53334147573573     -3.08820300819739
  H          -4.40122690100737      7.58647490545674     -3.31404288476008
  C          -3.84854626965970      6.13701122845879     -1.77982400322635
  H          -3.78840757783057      6.87230260712800     -0.95591264950736
  Mo         -2.57779145458260      5.99527038055587      2.48596048094112
  O           0.01967454123462      0.86710029395465      1.74780999665573
  O           2.07676026110764     -0.89940341933061      1.65722515666570
  O           5.81636876897632     -3.20836532479816     -0.12500664354480
  O          -1.56678237907209      4.49342856590507      2.01527199896401
  O          -4.27553713843350      5.58235439800999      2.65006571988807
  O          -2.40490603766548      7.23828771238084      1.25293547973711
  N           7.06386044183465     -0.22761466880068      2.91389637962034
  N           3.14891154680052     -3.37572470887766      0.40198056243135
  N           6.73021775570282     -0.55245814705577      0.12869782835463
  C          -0.08623814939747     -0.17707874652250      0.92634624200584
  C          -1.20352787199338     -0.40628196101036      0.11288408855663
  H          -2.03368179356214      0.31314431135856      0.17731121530151
  C          -1.28918438834204     -1.54990405245844     -0.73620509687364
  H          -2.18998543434697     -1.70009365501309     -1.35357189754486
  C          -0.24519992574260     -2.46306250624343     -0.76895768607092
  H          -0.30484104526152     -3.35373805147285     -1.41982783398800
  C           0.93978565835689     -2.28784982689258      0.02857263413803
  C           1.07199359743510     -1.12219272414808      0.92432379464566
  C           1.93863372786079     -3.31860751241716     -0.10593372895546
  H           1.60751811311829     -4.16260414858212     -0.76517436020139
  C           3.88393749045956     -4.54683387341367      0.28610150841381
  C           3.32872595745110     -5.84473456381751      0.45846549393031
  H           2.25303807168636     -5.92750473978949      0.67872721432111
  C           4.13027608041743     -6.99771174766544      0.41261606862120
  C           5.51030625043940     -6.89065128924232      0.17973129786003
  H           6.14413537491043     -7.79116765859172      0.14018007206299
  C           6.10566312022899     -5.62333524247165     -0.00965160177415
  C           5.29731449862920     -4.47568402472129      0.05655662429342
  C           7.57574819653878     -5.48037453339174     -0.33645710136469
  C           8.09075142608579     -4.06752051549224     -0.14917862712972
  C           9.47753875779097     -3.80443699437549     -0.14468072712069
  H          10.18444758812710     -4.64566163505425     -0.22347753974385
  C           9.93642561487632     -2.48310576942147     -0.06572963327399
  C           9.02602797909554     -1.41944795882975      0.03707023079473
  H           9.41121547127424     -0.39575531696999      0.13230969238689
  C           7.62110809225901     -1.63239041979753      0.06525361888943
  C           7.18095838179062     -2.99616647404555     -0.05677213350607
  C           7.25419333864601      0.78435922386333     -0.12167628791293
  H           7.87135075053389      1.18870015714063      0.71449292187129
  H           6.39932161086122      1.47360985263226     -0.27292521628677
  H           7.86860307459743      0.79592295969862     -1.04523423410880
  C           5.54919453373012     -0.59119501158878      0.98805485467284
  H           5.00215128474577     -1.54359155808169      0.84818299884844
  H           4.84755759717544      0.19743978824727      0.64137049503471
  C           5.79719865772448     -0.38787460521527      2.48251095101802
  C           4.68983850710138     -0.38599259062282      3.36546435860622
  H           3.67442033186652     -0.53111739084194      2.95546837472550
  C           4.92364286358587     -0.20742183420325      4.73506302012335
  H           4.08297588865002     -0.20140414332269      5.44775742852534
  C           6.24548313302456     -0.03818684653261      5.18813951556196
  H           6.47470932221996      0.10565046258275      6.25525038470334
  C           7.27441099317088     -0.05804925363428      4.23549229818583
  H           8.32599649265993      0.07086155663243      4.55173757430148
  H          -4.08954446092279      0.05990097221865     -7.10117566246480
  H          -9.93312116032640      0.07560872221668      0.09513783033928
  H          -7.94782087611073     -0.65428254563846     -4.25991780361134
  H          -7.01036120665123     -1.96241248138061     -3.52492949110812
  H           7.75223318418997     -5.79940300774084     -1.39158395672802
  H           8.17466057226975     -6.18586192592687      0.27908542753108
  H           3.67234691813689     -7.98743052392554      0.57068274752214
  H          11.01720080738371     -2.26956507064105     -0.07086264255391

#=============================END

111
3' - [MoO2(Lcat)2]2-
  Mo          1.29883075465936      3.23542463518328      0.81447195144115
  O           2.33533419044768      2.80084735717681     -0.86740578544010
  O           0.07056415308480      1.78138191853498     -0.28890477716472
  O          -4.81931543809010      1.02424715861853     -1.03576864804606
  O           0.33269270292322      4.56684559614384      0.28039299865438
  O           2.69390893406727      3.99996333002952      1.49733357042530
  N          -3.55250279129871      4.50955177338666      1.29172072284644
  N          -2.24382928768235      0.07631927312145     -1.23377064399981
  N          -4.98306806828955      3.64871225755818     -2.05263896646419
  C           1.78410959465190      2.04744409031257     -1.82774160441303
  C           2.36810392327119      1.82422188017490     -3.08074294777745
  H           3.32841348165702      2.30694610538908     -3.32203666940811
  C           1.71951630194247      0.97420394562296     -4.01580506393000
  H           2.18013946847712      0.79420923399867     -4.99982340553391
  C           0.51084773551803      0.36431431310898     -3.68411733604148
  H           0.01411878375133     -0.30533650329183     -4.40569720554994
  C          -0.13495407782254      0.58918090065667     -2.42326032270603
  C           0.50598530031836      1.46099659224236     -1.47499989807907
  C          -1.38701916481058     -0.11631166994567     -2.19518648763815
  H          -1.60216777770255     -0.89597727178124     -2.96771559339566
  C          -3.30432875268302     -0.82111144980387     -1.08818496042791
  C          -3.10747516155020     -2.22407293471534     -1.02695970803292
  H          -2.08040053153897     -2.61000488563216     -1.11862065035218
  C          -4.18367211492469     -3.10313820438609     -0.81905213703509
  C          -5.48507965197125     -2.60034682272731     -0.66547574161790
  H          -6.33300998438865     -3.28296364285973     -0.49575914323532
  C          -5.72289894975131     -1.21036365024795     -0.71285277957369
  C          -4.63870291635697     -0.34004006925950     -0.92804194073800
  C          -7.09671446813056     -0.61013375344618     -0.50939959139608
  C          -7.22592362348521      0.73328782169503     -1.19779890239541
  C          -8.46596294539161      1.21338745705723     -1.66720703479205
  H          -9.36454391686967      0.58664980085646     -1.55392790296154
  C          -8.53943545300741      2.47580424990890     -2.27266410249795
  C          -7.39361929085786      3.27990706885193     -2.38401515830074
  H          -7.48446062806076      4.27941351108912     -2.83045297325151
  C          -6.12378123403127      2.84301509306006     -1.91879988982834
  C          -6.07042321125000      1.52216515884789     -1.36301588556742
  C          -5.03453179816067      4.77880071876304     -2.97359989042264
  H          -5.61350700798303      5.65589089194953     -2.59748316197121
  H          -3.99964329595360      5.12285993700116     -3.17048201108235
  H          -5.47947766841163      4.46817509808540     -3.94051658641833
  C          -4.00992761745848      3.75792657922837     -0.96755917471330
  H          -3.66977500885408      2.75288851323783     -0.65146713052536
  H          -3.10706454670792      4.26467733312769     -1.37039743371129
  C          -4.45117230812994      4.51730380953731      0.28250430757655
  C          -5.69170976909724      5.17911971594883      0.39535530566848
  H          -6.41051683529943      5.16679518021405     -0.43594503585115
  C          -5.99765775810283      5.85183612819939      1.58966399829603
  H          -6.96040485249882      6.37555922992484      1.69996228848310
  C          -5.06072918463833      5.84672578321663      2.63445340558776
  H          -5.25723987385077      6.36081021718776      3.58755525540632
  C          -3.85206764344231      5.15915347353049      2.43017931897483
  H          -3.08783815714191      5.13017954038119      3.22802088187497
  O           0.03985204909496      2.93999661137532      2.35956901948431
  O           1.95731224458268      1.33517278369425      1.81007820983379
  O           4.73756646220431     -2.82072007635381      1.02837758332624
  N           5.11387371670495     -0.01687825865908     -1.32979933542200
  N           3.64278980984436     -1.05536653098894      2.84571282541918
  N           3.13152988078734     -3.14111595735137     -1.24444391611742
  C           0.15895622971741      1.88178200700255      3.17093269392550
  C          -0.70955708365659      1.62798726221082      4.23752321544645
  H          -1.54816114255284      2.31823705476610      4.42288170508492
  C          -0.48830533260696      0.49906733183343      5.07048897897654
  H          -1.16818354969288      0.29876675008027      5.91352110922711
  C           0.60018915167227     -0.33475332462846      4.83102333902214
  H           0.79590411455992     -1.18998580028530      5.49899896042916
  C           1.51230973146010     -0.11680882015562      3.74256903935661
  C           1.26832456657596      0.99681371486635      2.85910229031820
  C           2.67086942096334     -0.99330244261785      3.71515534902295
  H           2.70331371102632     -1.67905937365534      4.59802477217056
  C           4.76017697486385     -1.82379084055545      3.19404102834990
  C           5.37791132091968     -1.71082493646602      4.46621340206180
  H           4.96101546475358     -0.98893835620645      5.18533713885751
  C           6.51186510329670     -2.46882020526918      4.80053176151333
  C           7.05532283371533     -3.36474993849423      3.86817624098763
  H           7.94215499876311     -3.96722973344592      4.12234606477966
  C           6.48408224128567     -3.49706638673923      2.58474345071932
  C           5.35493209242939     -2.72287739534499      2.25540340954755
  C           7.07012548514673     -4.43127189135618      1.54932275007175
  C           6.08925093513114     -4.75999471842267      0.44350490906806
  C           6.24449616556211     -5.91290575681779     -0.35462890826461
  H           7.07067124658561     -6.60878275937926     -0.13937637464953
  C           5.35229185190335     -6.15756459332290     -1.40759369989086
  C           4.32999279270762     -5.24112267977020     -1.70265175653825
  H           3.67491025701066     -5.43179022426074     -2.56292652029819
  C           4.13907781706867     -4.06183282852433     -0.93271714764799
  C           5.01804550183339     -3.88269602514942      0.18704862408258
  C           2.10063041758620     -3.54180065054014     -2.19505341992506
  H           2.44430128976744     -3.56893266344811     -3.25726880262723
  H           1.25942584405339     -2.82489938138579     -2.13276393061779
  H           1.70781928821172     -4.54654684777096     -1.93914012311741
  C           3.36977430075942     -1.69902959027622     -1.11454642457952
  H           3.45771011743466     -1.39258754297172     -0.05444683285362
  H           2.47123163046305     -1.18304476070881     -1.51464119530359
  C           4.59311585982953     -1.15287796180600     -1.84386993914307
  C           5.13836325207854     -1.77138657103886     -2.99011215862230
  H           4.69317385376313     -2.69417240506117     -3.38947842692331
  C           6.25600430215797     -1.19229176225573     -3.61010907570064
  H           6.69925594169330     -1.65825665176715     -4.50439305675344
  C           6.79610468358209     -0.01210372271964     -3.07382431465103
  H           7.67398691275729      0.47573950636266     -3.52406121475513
  C           6.18189575594244      0.53496989634751     -1.93501640055220
  H           6.57552035205281      1.46487733263430     -1.48557060469142
  H          -9.50293365444626      2.85548786275508     -2.64782758302240
  H          -4.00042544515828     -4.18801994123636     -0.76856662411888
  H          -7.28489179122459     -0.48178730426481      0.58401700394210
  H          -7.88251460673705     -1.30615620032058     -0.86769119566268
  H           7.42899685275604     -5.36327301897466      2.03452221063039
  H           7.98082348299321     -3.96542104731840      1.10148813568650
  H           6.97378788662891     -2.35371543312929      5.79375615174954
  H           5.46303074497301     -7.05958876932651     -2.02999171025143

