73
Compound 1
  C   -3.69556912367485     -0.15139404185766     -0.22376080825603
  C   -3.69177331653826     -1.55081499932638     -0.10884956808204
  C   -2.48515357810994      0.53878816217398     -0.26262857637184
  H   -4.64943553618638      0.37459074606853     -0.26141751305433
  C   -1.28153537937355     -0.18728945844735     -0.20123358520827
  C   -1.24157554410597     -1.57421745752895     -0.09569906270689
  C   -2.47514143407611     -2.23696127116076     -0.04627019282684
  H   -2.49906850347371     -3.32568426862410      0.03684873511444
  C   1.03323616444625      0.03546972005704      0.09804027671752
  C   1.22761821445177     -1.33844816484892      0.22436278421302
  C   2.05245627179909      0.97535501953373      0.33467781933317
  C   3.31973748959523      0.52095788469518      0.70263571499843
  C   3.55031610921186     -0.85636912303143      0.84036932586457
  H   4.13467319666871      1.21714522573625      0.90008274096412
  C   2.50778215179440     -1.76006417932650      0.60323908105936
  H   2.71339118565201     -2.82748767171388      0.71167250926180
  C   -4.99410859677074     -2.30028620715092     -0.08103438338427
  H   -5.43076838532356     -2.38435579844432     -1.09044550912248
  H   -5.73996571888618     -1.79346116981394      0.55065233880902
  H   -4.86247773107242     -3.32110091731775      0.30526214061815
  C   4.91913398593590     -1.35880263353212      1.20574753633832
  H   5.50911281780635     -0.58776129356125      1.72262690822876
  H   5.48720863351588     -1.65658666258108      0.30815643388290
  H   4.86436825448468     -2.24107709165041      1.86116787340714
  C   0.09993250913087     -2.30360398204141     -0.14001747755929
  N   -0.17306543034487      0.63632588368231     -0.19946603549721
  N   1.56650135835778      2.26668817214583      0.19060420395053
  N   -2.22590947331104      1.90124772471898     -0.31103504502160
  C   -3.24308960143930      2.89788681272450     -0.66099067093423
  C   2.43558973328803      3.44652606438719      0.11281197869257
  C   3.02205462152989      3.83099710551950      1.46735589913291
  H   3.64065381167667      4.73581077663476      1.37208490106794
  H   3.64821752806443      3.03367281721032      1.89104185484769
  H   2.21926731364960      4.05825752284349      2.18568839456138
  C   3.46381591958325      3.33164557808061     -1.00597394465126
  H   1.76832439158787      4.27909997020909     -0.17649660309261
  H   2.96176545418635      3.07973608929844     -1.95074761807078
  H   4.22035425631484      2.56177363463447     -0.80333550371290
  H   3.98211321083043      4.29295808480399     -1.13754693359530
  C   -3.87315747991010      2.61726199171416     -2.01982534258342
  H   -3.08761457988185      2.50421171979486     -2.78057616051388
  H   -4.52068104383264      3.45655399632935     -2.31342757303864
  H   -4.48124961163512      1.70251791552619     -2.01624705530064
  C   -4.25047259439207      3.13262532898860      0.46002770015613
  H   -2.69038155149831      3.84951625638285     -0.77445182338997
  H   -3.73817254541012      3.44953118118669      1.38080643111831
  H   -4.95176246615146      3.93257865136110      0.17998993371652
  H   -4.83773276187287      2.23252964973219      0.68779868588438
  Ta  -0.38234943509440      2.68613496412440     -0.11522555191236
  Cl  -0.16945243623349      3.54029984885539     -2.29366661640093
  Cl  -0.70274215839577      4.91919467658678      0.83040042773481
  N   -0.64280921147664      2.38971357165535      2.22082633373930
  C   -0.83712636432176      1.07745702305769      2.76190688892861
  H   -1.41179598923102      3.00906744646707      2.45854877898831
  C   -2.12686205839390      0.55581286703663      2.85350675082337
  C   -2.31515726563518     -0.73730639270743      3.33139660606691
  H   -2.97987194667924      1.15582780044287      2.53200986003896
  C   -1.22193667374878     -1.50490794366736      3.72894884207979
  H   -3.32553123634756     -1.14763683527377      3.38422809376415
  C   0.06401287655397     -0.97544811073362      3.63691905301362
  H   -1.37279423576717     -2.51898817961367      4.10458167398302
  C   0.26157735557050      0.31466923583970      3.15150331448280
  H   0.92937206569354     -1.57137805996807      3.93368155837413
  H   1.27210130087742      0.71903422992468      3.05674058906623
  H   0.19599193973132      2.81846309686004      2.59990192140952
  C   0.09335026952933     -3.52276309252343      0.78598168273797
  H   -0.08940809762570     -3.22544242649381      1.82762911739251
  H   1.05047087087792     -4.06070028557741      0.73839585959219
  H   -0.68461759268093     -4.23937224114966      0.48745373988345
  C   0.33346710945096     -2.77079731915807     -1.59228226032408
  H   0.34408893735457     -1.91235268511150     -2.27971854350396
  H   -0.46812371952155     -3.45594941932947     -1.90915114767047
  H   1.29935309922288     -3.29275506375844     -1.67854218825227
>
72
Compound 2
  C   -4.16795379238701      0.13304601830885      0.12349305333509
  C   -4.07158870994266     -1.25562782170756      0.25932254770089
  C   -3.00610897495004      0.91701041465279      0.12362530859255
  H   -5.15275018911438      0.58890661585676      0.03372233618944
  C   -1.75801105360323      0.25351375038158      0.24780176852797
  C   -1.63342016155889     -1.13318175508338      0.41231721384139
  C   -2.81281250705290     -1.87109417582418      0.40612191895333
  H   -2.77681036105013     -2.95768184002545      0.51696446039098
  C   0.52539066491698      0.66019525320683      0.52633834043524
  C   0.83267639134266     -0.70102453934786      0.70850529365260
  C   1.48499507382742      1.70402231917867      0.64308406575714
  C   2.81151485626155      1.33712840318296      0.91837506998936
  C   3.14544688719160     -0.00499315906261      1.09394469152046
  H   3.58747209170389      2.09162775838017      1.02370970822570
  C   2.15503522994618     -1.00693278844873      0.99142551709842
  H   2.45515625719278     -2.04752532358740      1.13823892640394
  C   -5.31021891820422     -2.10348112059050      0.23883577031767
  H   -6.22060638230947     -1.49523483639353      0.33130424332698
  H   -5.30635976194811     -2.84058594832025      1.05655624190614
  H   -5.38272152174903     -2.66998920345090     -0.70456604307819
  C   4.56323670278695     -0.40031868585788      1.38395567423784
  H   5.17615157811009      0.46651017774972      1.66646525284497
  H   5.02989794474093     -0.86534898858505      0.49925662823698
  H   4.61428565176904     -1.13764581948402      2.19979337957459
  C   -0.24806350192816     -1.76657058211554      0.52324978476958
  N   -0.71015357764897      1.11254646868397      0.24048005727782
  N   0.94768667274555      2.94924802267327      0.46348006118625
  N   -2.85510772133043      2.27573263937077      0.05625716797000
  C   -3.94473553264897      3.21025085808504     -0.23638692604658
  C   1.79398271763430      4.10510085417619      0.09557018606831
  C   2.69670504065853      4.61348538888392      1.21736211397515
  H   3.02629888923619      5.63577015927544      0.97907432107180
  H   3.60133296459428      4.00353549823721      1.34493736566448
  H   2.16620877534904      4.63503158962329      2.17666020795190
  C   2.55026951048653      3.85068739957878     -1.20292381640008
  H   1.07848899392116      4.91564859522909     -0.11340668126548
  H   1.85449590522796      3.55826163126125     -2.00089651519788
  H   3.30729075489634      3.06118703415675     -1.09123604070998
  H   3.06471653822258      4.77177336202660     -1.51511783093215
  C   -4.58858852692629      2.93924834027221     -1.59073560594230
  H   -3.81598833152255      2.89105212721423     -2.37121900077131
  H   -5.28527285700464      3.75252635743528     -1.84150997900279
  H   -5.15268360741395      1.99640352064281     -1.60294312802885
  C   -4.92899001903493      3.34447038161943      0.92092216750543
  H   -3.45195022775040      4.19777513868032     -0.33341105227889
  H   -4.40010930666379      3.62428635874773      1.84346633228407
  H   -5.66714079765172      4.12948828665221      0.69964303873596
  H   -5.47651865547213      2.41050411575395      1.11030870056681
  Ta  -1.08756853406899      3.24822835752337      0.30450643858333
  Cl  -1.34298743462746      5.58623568599733      0.75146152949733
  Cl  -0.94635625702525      3.67400230312122     -2.05400070453914
  N   -1.36239755745734      2.81680577330637      2.30361824677142
  C   -0.59958383813728      2.94115955602699      3.44718650964389
  C   -0.57833146178357      1.91413536498192      4.41216645945232
  C   0.20778846331161      2.02502079339929      5.55234330515363
  H   -1.17936967721211      1.01590043774359      4.24253224326398
  C   0.98619470545468      3.16372397949757      5.76712254257510
  H   0.21574777763805      1.21082255406978      6.28184606186507
  C   0.95436252612750      4.19555509099050      4.82774790714199
  H   1.60389013533093      3.25001512770301      6.66358153192326
  C   0.17241711597671      4.09290307886417      3.68299475445854
  H   1.54180770538015      5.10239187601656      4.99358789994174
  H   0.11444746527568      4.91629992118919      2.96993591734833
  C   -0.21664880845041     -2.75113294838817      1.70081904815555
  H   -0.41623033604420     -2.23222078300343      2.64961605873130
  H   0.76355403069795     -3.24302773090041      1.77715116075429
  H   -0.96963175099140     -3.54208456521843      1.57459206673775
  C   0.04055935110335     -2.51470262483826     -0.79401628082818
  H   0.01671916878788     -1.82141170220810     -1.64755999878510
  H   -0.71214725630567     -3.29890358842242     -0.96684169008920
  H   1.03511551721897     -2.98497850920090     -0.76101796298756
  H   -2.06480214609523      2.09616430045596      2.43048065879761
>
72
Compound 2_eq
  C   -4.37196701404071      0.18238833193444     -0.26155071139358
  C   -4.26243745667517     -1.20337218701614     -0.31705094105345
  C   -3.21960957574174      0.98759743321788     -0.14539142580895
  H   -5.36487356508496      0.62741051995251     -0.30701739288263
  C   -1.96183093454210      0.31836785755179     -0.11977424037202
  C   -1.82774543290382     -1.08257763366914     -0.15266442895673
  C   -2.99314407201945     -1.82331566350856     -0.25674386918678
  H   -2.94638173299639     -2.91461133604037     -0.29520546111697
  C   0.34168516913394      0.68537557123750      0.08171203998214
  C   0.65207545748020     -0.68525428580907      0.10272805330038
  C   1.31356588837249      1.71453031966384      0.22543870285713
  C   2.64574009235436      1.31142170792484      0.43559501973977
  C   2.97880022174098     -0.04138672814577      0.46658055576356
  H   3.43519198338740      2.04364019807652      0.60159967593427
  C   1.98270538969495     -1.02581594268447      0.29034965352117
  H   2.27939261170714     -2.07736189352397      0.31712453313530
  C   -5.48783401219759     -2.05990009907143     -0.43766830853181
  H   -6.40550190793662     -1.45667503418151     -0.46423081992206
  H   -5.56495937073539     -2.76099065642701      0.40908649570267
  H   -5.45505134928965     -2.66914594872493     -1.35538728074342
  C   4.40007139946232     -0.46858312371224      0.68657609469956
  H   5.03735447248905      0.37638931085323      0.98104744441354
  H   4.82606716507482     -0.90680204041091     -0.23134859686808
  H   4.46734537468076     -1.23855383403586      1.47095686836472
  C   -0.44521367626116     -1.72871360744746     -0.09506374633487
  N   -0.91424521617332      1.16022484667614     -0.04484210385962
  N   0.80973652414727      2.98702134689657      0.16517318403590
  N   -3.15139385961824      2.34588194389172     -0.04066249183389
  C   -4.44332203362868      3.05121338643503     -0.14020016518921
  C   1.79497138051177      4.08431379990651      0.26476137571402
  C   1.94108816931092      4.55605001415265      1.70510939274372
  H   1.02067615018487      5.04947678967022      2.04854570672329
  H   2.76584750197461      5.28033753879354      1.78989808897626
  H   2.14163187622851      3.71192718884152      2.38074160143678
  C   1.52371099589596      5.22619196284641     -0.70158619847920
  H   2.75779368260630      3.65837763301476     -0.05391300097027
  H   0.61540689983108      5.78652340959676     -0.44777015795490
  H   1.42589872165706      4.85901555510620     -1.73185496914666
  H   2.36673507829659      5.93267353921703     -0.66468862125324
  C   -4.88717920639866      3.14845252843641     -1.59689933962622
  H   -4.89871369631056      2.16343739115636     -2.08425502676685
  H   -4.19985552682097      3.79378312375015     -2.16209467090074
  H   -5.89863693498449      3.57824849452864     -1.66104047176181
  C   -4.45910307427330      4.41483584321001      0.52770985744890
  H   -5.17213493390689      2.43693185278120      0.41468888442395
  H   -4.08546197700704      4.36491218369792      1.55960817273838
  H   -3.86785346507737      5.15896682188795     -0.02269257224185
  H   -5.49676339851268      4.77858377627399      0.55664711623370
  Ta  -1.26237012177795      3.27587918270876      0.16776127808346
  Cl  -1.33748449811436      2.78191934537482      2.53990279122239
  Cl  -1.32630967675568      3.85613503646133     -2.11990615669633
  N   -1.44821729742879      5.18571154022832      0.81780319484145
  C   -1.62110443863023      6.52928374808776      0.49050206998012
  C   -1.87937439311389      6.96412029508094     -0.81939561786132
  C   -2.05317241818669      8.31857109175106     -1.08894900608031
  H   -1.94216834739158      6.23266456071493     -1.62448192856808
  C   -1.97916269605444      9.26940273924871     -0.07199147882669
  H   -2.25310753467099      8.63382422310184     -2.11617196842713
  C   -1.72596644495409      8.84645636384367      1.23279951953627
  H   -2.11796272066672     10.32989083831423     -0.29321993452504
  C   -1.54912696562869      7.49621351723117      1.51018282885241
  H   -1.66476213193609      9.57476862970089      2.04544345875792
  H   -1.35034419403234      7.17000422408843      2.53560855422660
  C   -0.40928321681010     -2.73224545111453      1.06964525090572
  H   -0.59005308502667     -2.22188268397605      2.02662692365259
  H   0.56661130371486     -3.23590864381451      1.12575335851149
  H   -1.17782190729394     -3.50848245104555      0.94282100631174
  C   -0.18573891371811     -2.45676649557660     -1.42741001561317
  H   -0.21230312052863     -1.74868307127899     -2.26866454577528
  H   -0.94802468042589     -3.23041351816192     -1.60415678690985
  H   0.80192732917806     -2.94184062598683     -1.41779800134723
  H   -1.39684861283342      5.11009539824665      1.83065370101493
>
71
Compound 3
  Ta  6.56017526439253      3.42614660132980     15.48323511521995
  Cl  5.25225773350968      2.43853536079252     13.71031075504475
  Cl  7.44993128757591      5.04795216338373     17.03633619391116
  N   4.71855003780004      3.44562105140186     16.65101307102170
  N   5.38795431939320      5.24756881063340     14.88348501530449
  N   7.66822983044546      4.43160399584879     13.89739522692737
  C   4.22141431057492      5.44577624398655     15.47134000597829
  C   3.83713396182645      4.41906337326113     16.41878969066322
  C   2.53196004845644      4.56885138775946     16.98287118702926
  H   2.14675574987298      3.83094397101981     17.68455861672786
  C   1.72414644973559      5.62843165966317     16.63728690656078
  C   2.17163233902764      6.64087130560091     15.72605523349085
  H   1.50127165171525      7.47646323879126     15.51589664246986
  C   3.41211483527508      6.57124515970751     15.14933274121475
  C   4.05405093221002      7.68138350579318     14.32123476262738
  C   5.19791369029886      7.15847825680153     13.45615711404322
  C   5.71188434745776      7.80188748510900     12.36202195652673
  H   5.23238993325478      8.69636641012253     11.96023361109524
  C   6.90262773931265      7.32913657547832     11.71900552584738
  C   7.58735002573212      6.23480389550226     12.19673514109108
  H   8.48861841162561      5.91783717130646     11.67477015877495
  C   7.11573342316596      5.50601117938813     13.33302643181811
  C   5.87893174124924      5.99403331852142     13.90968261819848
  C   0.34660161193768      5.75780712484445     17.21153221855340
  H   0.22780476566145      6.72384944334824     17.72820964200626
  H   0.12225104575741      4.95552864256548     17.92680957809716
  H   -0.41182104043549      5.72955660024623     16.41215060046560
  C   3.02277252199773      8.45357275715515     13.50405347283871
  H   3.49407433971406      9.28727426954125     12.96579547551465
  H   2.25863107335805      8.89593884208321     14.15804681530703
  H   2.52305434857314      7.80264471710832     12.77219829757208
  C   4.72396740447564      8.62742741246577     15.35178779486094
  H   5.23576071071876      9.45020169108539     14.83011476209959
  H   5.46774043628600      8.08671026428528     15.95647401090647
  H   3.96426714708866      9.04346422668941     16.03057692249443
  C   7.38646589492199      8.06850074420392     10.50905836905420
  H   8.28851387793348      7.61110445291952     10.08130136184227
  H   7.61667978439940      9.11700926606407     10.75897367333009
  H   6.60745030998371      8.09165011388586      9.72988713841022
  C   4.43249910016662      2.41005647458481     17.65244725189698
  H   3.46588392895722      2.64028273745236     18.12136998051406
  C   4.31322812494069      1.04242847202814     16.99432509781254
  H   4.02266602504077      0.29239213357185     17.74511322533790
  H   5.27232527465809      0.73262014786653     16.55542225790449
  H   3.56118049818830      1.05328847858362     16.19270262355252
  C   5.48320211609097      2.43933135545179     18.75471639834301
  H   5.21564634295068      1.71784936315096     19.54123025783166
  H   5.55712952770202      3.43982332666386     19.20344406351550
  H   6.47463577532310      2.16864412012826     18.36399524124021
  C   8.94804846929355      3.90812286262582     13.40189045961763
  H   9.33052928457931      4.59621167729513     12.63542841141956
  C   8.75603768207112      2.54417756801236     12.75145540137615
  H   9.70861897800812      2.19707227922457     12.32333192050777
  H   8.00153181571945      2.58726527311728     11.95332596483453
  H   8.42220116401242      1.80185782628559     13.49152508108753
  C   9.97458266524332      3.87718749558615     14.52647300872156
  H   10.95340578548828      3.57238686501005     14.12671087959072
  H   9.68444134265801      3.15890409137498     15.30689070373926
  H   10.07637628120776      4.86612150843649     14.99494906261120
  N   7.50022255444121      1.97891975345340     15.99840934874999
  C   8.19236804285372      0.88456444656955     16.43100661880939
  C   7.95097778133998     -0.38429427778817     15.87014488958397
  H   7.20806706757923     -0.46894701364856     15.07341984014626
  C   8.64593543987071     -1.49826763631593     16.32901612700171
  H   8.44675337684603     -2.47739097200505     15.88573687231975
  C   9.59226480037974     -1.37406476863554     17.34766274063074
  H   10.13522405031692     -2.25202520087594     17.70481692478179
  C   9.84004296099039     -0.11888607152956     17.90570464751005
  H   10.57999877006589     -0.01192164246827     18.70343554686247
  C   9.15049882666129      1.00240438755466     17.45639216209303
  H   9.33206385007514      1.98930224954445     17.88845313511586
>
60
Compound 4
  C      -4.157356      0.165748      0.130957
  C      -4.074206     -1.218988      0.277496
  C      -2.986658      0.941217      0.128197
  H      -5.137447      0.627840      0.033525
  C      -1.747755      0.262752      0.277112
  C      -1.634720     -1.129293      0.433417
  C      -2.818779     -1.850906      0.426361
  H      -2.796930     -2.937507      0.542510
  C       0.551555      0.628300      0.443040
  C       0.851998     -0.734781      0.611330
  C       1.530533      1.660034      0.464039
  C       2.870546      1.282851      0.649093
  C       3.196732     -0.063343      0.809392
  H       3.662736      2.028424      0.684853
  C       2.188672     -1.055106      0.790486
  H       2.486209     -2.098095      0.926693
  C      -5.318049     -2.057733      0.274013
  H      -6.226160     -1.439881      0.258650
  H      -5.361940     -2.707865      1.161963
  H      -5.344082     -2.718039     -0.608552
  C       4.626111     -0.478297      0.993252
  H       5.276540      0.382691      1.198704
  H       5.007783     -0.978399      0.087386
  H       4.730205     -1.194174      1.823026
  C      -0.261041     -1.781429      0.583185
  N      -0.694655      1.102215      0.260456
  N       0.980216      2.893629      0.309181
  N      -2.825793      2.290201      0.008776
  C      -3.934292      3.196268     -0.331734
  C       1.768751      4.129809      0.216693
  C       2.440888      4.487577      1.537495
  H       2.893378      5.487559      1.464225
  H       3.233570      3.777317      1.810341
  H       1.699858      4.501097      2.349610
  C       2.691352      4.139101     -0.996867
  H       1.024817      4.924189      0.029910
  H       2.120910      3.908455     -1.907603
  H       3.511708      3.413497     -0.911549
  H       3.136226      5.138394     -1.113310
  C      -4.566871      2.850529     -1.675132
  H      -3.790520      2.774817     -2.449997
  H      -5.267204      3.647142     -1.966163
  H      -5.125073      1.904846     -1.653034
  C      -4.919013      3.363002      0.819750
  H      -3.460946      4.182112     -0.473435
  H      -4.388338      3.665528      1.733598
  H      -5.653872      4.143158      0.571640
  H      -5.469933      2.438079      1.039206
  Ta     -1.031468      3.242453      0.209451
  Cl     -1.474564      5.567650      0.519175
  Cl     -0.883146      3.587319     -2.133137
  Cl     -1.153691      3.069871      2.594344
  C      -0.227690     -2.587110      1.893234
  H      -0.393183     -1.928796      2.758195
  H       0.743360     -3.087654      2.020506
  H      -1.007875     -3.362469      1.895039
  C      -0.029809     -2.717224     -0.617817
  H      -0.062381     -2.154981     -1.562318
  H      -0.804212     -3.497940     -0.655853
  H       0.951078     -3.210102     -0.544459

