146
[(Cs)2(18C6)2(C20H10)2]
Cs      -4.724259857     -0.478956014      0.180172325
O       -6.919891449     -1.176251647     -2.044249929
O       -8.044674064     -0.193144050      0.376549932
O       -4.953021847     -3.222836253     -1.746316351
O       -6.558469490     -0.283461531      2.798394385
O       -3.317736422     -3.320501437      0.568634432
O       -4.554915026     -2.320394508      2.930386442
C       -4.050295414      2.868643858     -1.206661330
C       -3.184767689      1.995908192     -1.887024940
C       -3.620014830      2.927449029      0.149353406
C       -2.208248371      1.542258068     -0.961083689
C       -2.458183790      2.157138627      0.296201842
C       -4.516148561      3.245591689      1.173447089
C       -1.549706375      0.333518590     -1.132521770
C       -5.796413613      3.697875594      0.742758973
C       -1.812180883     -0.317156102     -2.367908968
H       -6.531304560      4.011355687      1.492685410
H       -1.288740589     -1.252518190     -2.589868245
C       -6.205348683      3.673728239     -0.603303972
C       -2.753310664      0.152843258     -3.310358979
H       -7.226786735      3.979487537     -0.846971301
H       -2.917910345     -0.431601237     -4.220648390
C       -5.347645075      3.147805184     -1.622326411
C       -3.543506051      1.310003169     -3.045706332
C       -5.650695634      2.624476970     -2.940879110
C       -4.803165756      1.754998929     -3.609505730
H       -6.616364235      2.858071235     -3.400950641
H       -5.141260231      1.336816978     -4.563023514
C       -4.062224190      2.785671016      2.479155187
C       -0.747841180     -0.138479961      0.080826209
H       -4.636183065      3.053547902      3.372666465
H       -0.685702071     -1.240669978      0.072505393
C       -2.975578379      1.950869674      2.629591100
C       -1.403812642      0.304482060      1.399771626
H       -2.738092475      1.595701818      3.638376142
H       -1.158331704     -0.282139782      2.289084336
C       -2.172812189      1.449919085      1.501302496
C       -8.253114416     -0.744097355     -1.920288020
C       -6.794428459     -2.276243232     -2.912781049
H       -8.627806695     -0.357671385     -2.889547536
H       -7.142562692     -2.008528673     -3.930775770
H       -8.902062623     -1.588983217     -1.615720304
H       -7.413755135     -3.121429016     -2.552222375
C       -8.342624437      0.349654920     -0.889666035
C       -5.353458237     -2.703287349     -2.992565506
H       -9.372477019      0.761308694     -0.901952592
H       -5.258763671     -3.476193374     -3.782529516
H       -7.646826065      1.173712202     -1.140810551
H       -4.719208294     -1.842852622     -3.280709814
C       -8.214483669      0.733558150      1.424695285
C       -3.625200087     -3.698902794     -1.762244232
H       -7.543786822      1.604291441      1.292483617
H       -2.919235079     -2.875925164     -1.981596909
H       -9.258349388      1.107701764      1.445546749
H       -3.500802249     -4.472626356     -2.546753182
C       -7.924377907      0.046051717      2.732082091
C       -3.303153861     -4.314365252     -0.427430615
H       -8.544728184     -0.868376145      2.814229856
H       -4.047029148     -5.101427857     -0.192562638
H       -8.202425419      0.722816177      3.565302736
H       -2.305267131     -4.792365236     -0.486047782
C       -6.231143850     -0.994668996      3.967874917
C       -3.086287855     -3.849864050      1.853339569
H       -6.428946697     -0.375386409      4.865905272
H       -2.069307697     -4.284424911      1.916273147
H       -6.846813280     -1.912597872      4.044362077
H       -3.818265800     -4.652787922      2.071197377
C       -4.772554792     -1.366981404      3.943410434
C       -3.213294518     -2.759542485      2.882091513
H       -4.496379208     -1.783686447      4.933339529
H       -2.904385416     -3.164842839      3.866559862
H       -4.158017223     -0.461654011      3.772724114
H       -2.539773967     -1.919144615      2.627623209
Cs       4.766177304      0.475078312     -0.130220970
O        3.515088922      3.163847499     -1.294902156
O        5.119612643      1.753386134     -3.171389827
O        4.699375087      3.530352724      1.247722683
O        7.019676068     -0.197382585     -2.305959534
O        6.544581892      1.614733939      2.277771294
O        8.043195896      0.190140186      0.320649841
C        2.344025720     -2.016709040     -0.134795487
C        2.119408444     -1.338336770      1.094843218
C        3.459179422     -2.845712385      0.057812482
C        3.057837058     -1.809387642      2.049680188
C        3.876310993     -2.759982678      1.416858887
C        4.351490399     -3.248393570     -0.939458961
C        3.445053154     -1.096751543      3.182886890
C        3.944361728     -2.810500194     -2.267712841
C        2.729246280      0.119617760      3.385972594
H        4.514860985     -3.144988538     -3.141163783
H        2.927578825      0.734721037      4.268950791
C        2.910233871     -1.919897335     -2.465267889
C        1.826382773      0.603982916      2.414295056
H        2.707391877     -1.588224302     -3.489715903
H        1.359824965      1.578542875      2.590431199
C        2.120072978     -1.335019803     -1.368780830
C        1.531811915     -0.087094642      1.208628891
C        1.417193125     -0.144478321     -1.319564941
C        0.751233497      0.357904283     -0.027800065
H        1.233973223      0.436373590     -2.227462701
H        0.696736296      1.459733704     -0.060176619
C        5.599036164     -3.754357811     -0.474997261
C        4.665936661     -1.595958528      3.784196213
H        6.327247536     -4.125296363     -1.204559520
H        5.016874986     -1.159594060      4.724626523
C        5.989742404     -3.708026193      0.875415418
C        5.465981910     -2.544166994      3.164738954
H        6.989040555     -4.061422858      1.145176901
H        6.407187950     -2.821918544      3.650575631
C        5.149528817     -3.098760010      1.861890308
C        3.506243484      3.429747701     -2.676847468
C        3.329677229      4.325846367     -0.523430369
H        2.517114696      3.817681912     -2.991533224
H        2.342527459      4.782044125     -0.735721754
H        4.269306640      4.194282388     -2.924549260
H        4.112037444      5.073184622     -0.763132299
C        3.795463083      2.163488841     -3.437551539
C        3.397224642      3.975750232      0.938599687
H        3.662728392      2.363197870     -4.519881922
H        3.145073177      4.878908658      1.529958650
H        3.075640159      1.376883928     -3.140762067
H        2.649031111      3.195923402      1.177748754
C        5.506980828      0.641174773     -3.943859680
C        4.872521749      3.277843573      2.622840204
H        4.852317700     -0.227814222     -3.738545990
H        4.184383793      2.481283092      2.965036994
H        5.434062424      0.876355151     -5.025230672
H        4.660444004      4.191994302      3.213845796
C        6.935320466      0.289127593     -3.623859899
C        6.298011620      2.865175195      2.874866623
H        7.574969825      1.185701032     -3.744255198
H        6.985550681      3.629919217      2.461995118
H        7.284663972     -0.477849544     -4.344158954
H        6.465239514      2.811721184      3.969563001
C        8.340350404     -0.502335856     -1.927441551
C        7.869552333      1.181242744      2.468143232
H        8.742869882     -1.326583720     -2.550175025
H        8.066634979      0.995611279      3.543254569
H        8.993561836      0.381526298     -2.068594751
H        8.580614973      1.955956763      2.119194877
C        8.369176075     -0.922062872     -0.482082482
C        8.103465241     -0.092266808      1.699968339
H        9.388418327     -1.286822104     -0.240641773
H        9.103164616     -0.488809398      1.970720507
H        7.660502025     -1.755428274     -0.309780518
H        7.349122120     -0.851477469      1.984334172

154
[(Cs)2(diglyme)4(C20H10)2]
Cs       4.665340165     -0.056510251     -0.252079781
O        3.523268218     -1.268749354     -3.204533976
O        5.139032887      1.255098034     -3.343018194
O        6.208627662      2.604739561     -1.137223180
O        7.974897992     -0.130390774     -0.672778286
O        7.434871176     -2.582350869      0.540914598
O        4.944525176     -3.323132348     -0.430177426
C        2.637186230      3.321365055     -0.035626925
C        3.591895242      3.890326393      0.778938779
C        4.026745010      3.265472728      2.019904302
C        5.250630642      3.391174759      2.739789798
H        5.903779049      4.246557330      2.536702983
C        5.717928439      2.411681313      3.631730152
H        6.698773185      2.548858075      4.095509764
C        4.983188657      1.201318167      3.842794281
C        5.408032793     -0.090789385      4.345076108
C        4.712309147     -1.259684606      4.076210705
C        3.506882030     -1.279088208      3.267987549
C        2.909484990     -2.323283170      2.501974403
H        3.211424966     -3.363195467      2.657491807
C        2.003288935     -2.034841347      1.459309860
H        1.649416797     -2.868141948      0.844443607
C        1.586070140     -0.717683500      1.132663876
C        0.790004167     -0.195334438     -0.062107846
H        0.808280599     -0.940386881     -0.874401213
C        1.368537748      1.131340986     -0.580564728
H        1.206538730      1.369472016     -1.635699450
C        1.959262687      2.051433334      0.270581632
C        2.175143566      1.649878796      1.621930417
C        3.226889305      2.180931073      2.385313901
C        3.717988726      1.176463752      3.265829564
C        3.009014738     -0.006596013      2.994716252
C        2.064544747      0.275775785      1.974738732
C       -4.712992932      1.169152976     -3.688184597
C       -5.409824501      0.013897493     -4.003727168
C       -4.966520579     -1.300585965     -3.582541533
C       -5.708572522     -2.509766302     -3.402735334
H       -6.703581482     -2.615740109     -3.843385550
C       -5.234157070     -3.523233481     -2.554420077
H       -5.893481416     -4.376402771     -2.361196621
C       -3.994253649     -3.433374802     -1.858355643
C       -3.561631268     -4.097764485     -0.635748435
C       -2.600512125     -3.559306787      0.192309562
C       -1.905203357     -2.292917528     -0.087214411
C       -1.315699219     -1.407579702      0.796746330
H       -1.178356792     -1.681136287      1.846337786
C       -0.735429913     -0.064425879      0.331318380
H       -0.756837460      0.651096235      1.171578481
C       -1.533450673      0.497390290     -0.842507897
C       -1.954144140      1.827137979     -1.106043232
H       -1.586072548      2.633599585     -0.464163424
C       -2.875278717      2.158969076     -2.121255525
H       -3.177530961      3.204022548     -2.233234868
C       -3.483388713      1.148114840     -2.921077545
C       -2.970744530     -0.134404830     -2.724908947
C       -3.685402435     -1.305583147     -3.036109870
C       -3.184235069     -2.346773392     -2.202292228
C       -2.119854101     -1.848372622     -1.429992018
C       -2.011095660     -0.460052880     -1.728904283
C        2.140528451     -1.338639476     -3.493746033
H        1.685004075     -0.341706666     -3.624038796
H        1.650111938     -1.828033958     -2.643263706
H        1.959939831     -1.937600583     -4.405905816
C        4.289397683     -0.772432001     -4.279020525
H        3.916029029     -1.183113516     -5.236877338
H        5.318608911     -1.136893718     -4.131600429
C        4.309402614      0.738167720     -4.361645643
H        4.691060581      1.048782558     -5.355686592
H        3.281351635      1.136231421     -4.263262204
C        4.974042795      2.648194028     -3.177137022
H        4.021893610      2.857006741     -2.653476739
H        4.945739517      3.155626995     -4.161637384
C        6.129697493      3.217372852     -2.396064313
H        7.076684815      3.069362788     -2.955857463
H        5.971521156      4.310106305     -2.291899445
C        7.192166812      3.191095380     -0.321302290
H        8.195338259      3.118264906     -0.783591235
H        7.192290970      2.656304842      0.636495955
H        6.968538747      4.257897987     -0.132005896
C        8.514257012      0.286013062     -1.900687526
H        9.318673515      1.035702420     -1.765060587
H        7.696128023      0.733085852     -2.480390335
H        8.933212127     -0.569756202     -2.464394000
C        8.909329292     -0.802922025      0.136273336
H        9.609699596     -0.087390008      0.612376099
H        9.504759713     -1.509379659     -0.474269327
C        8.169675180     -1.581534824      1.193763620
H        8.898321978     -2.013206548      1.910686927
H        7.501854920     -0.908062528      1.768360822
C        6.504012769     -3.245772398      1.358340587
H        5.866433007     -2.519871886      1.899205736
H        7.011568304     -3.874938484      2.118715147
C        5.650759592     -4.124795553      0.481435159
H        6.294409945     -4.844950420     -0.063175278
H        4.955777431     -4.706799747      1.119879028
C        4.149161825     -4.082609137     -1.306745790
H        4.751600370     -4.850705209     -1.829835003
H        3.735914619     -3.388839669     -2.050165897
H        3.324443557     -4.591032763     -0.771254251
Cs      -4.692293737     -0.460360535      0.262179500
O       -7.730427891      0.081206741      0.080595109
O       -7.047559822      2.789570500     -0.764611028
O       -5.468254723      4.877048974      0.715793938
O       -4.208620162      1.276937085      2.895371420
O       -4.549986345     -1.496213624      3.306115764
O       -6.677672236     -2.584352280      1.798068567
C       -8.589870115      0.162045076      1.194977097
H       -8.617224230      1.177109350      1.629257788
H       -8.195732482     -0.539084367      1.942932160
H       -9.620999066     -0.138848331      0.925992367
C       -8.208324714      0.717160954     -1.082893150
H       -9.206724509      0.317172280     -1.354483581
H       -7.500441384      0.447394778     -1.881960997
C       -8.310609828      2.224272007     -1.001341855
H       -8.722529664      2.578891203     -1.969786088
H       -9.030230540      2.538743078     -0.217866087
C       -7.080061466      4.188695210     -0.913707715
H       -7.811617267      4.642411405     -0.215335820
H       -7.396444073      4.446708958     -1.945426552
C       -5.725449426      4.797671220     -0.664156727
H       -4.948362197      4.200176092     -1.179804837
H       -5.720770830      5.814927934     -1.106774410
C       -4.313023430      5.627901788      0.986381283
H       -3.407377941      5.172373891      0.540848023
H       -4.190149273      5.667411567      2.077163083
H       -4.403989281      6.662402267      0.600260893
C       -3.633428372      2.497675690      2.486125535
H       -3.390694414      3.133562511      3.359461112
H       -4.374427898      3.013357883      1.860185939
H       -2.706007398      2.337181996      1.905386425
C       -3.346384829      0.523006731      3.716893664
H       -2.948760555      1.149512170      4.539754611
H       -2.484628529      0.140119206      3.136001711
C       -4.119779172     -0.618132952      4.321037411
H       -3.472552490     -1.149904329      5.046626882
H       -4.994907029     -0.218080371      4.870620349
C       -5.395745140     -2.505211618      3.797942002
H       -6.264519942     -2.055434116      4.319420010
H       -4.860073118     -3.146411062      4.526939944
C       -5.881004906     -3.363497796      2.660457622
H       -5.020406431     -3.790218985      2.109323461
H       -6.470645477     -4.203468297      3.080101304
C       -7.295457899     -3.355697462      0.793699988
H       -6.550580714     -3.894633011      0.180918121
H       -7.846231822     -2.659381318      0.147454074
H       -7.998836049     -4.091987485      1.228671291
H       -5.158297071      2.131756214     -3.958005349
H       -6.370189581      0.113657152     -4.520052923
H        6.349360618     -0.167549632      4.898772059
H        5.136298240     -2.204585041      4.431814250
H        4.085177458      4.806492832      0.436617014
H        2.416467298      3.813266734     -0.989619093
H       -2.391072764     -4.069384796      1.138742430
H       -4.061226189     -5.020526330     -0.320045480

62
[(Cs)2(C20H10)2]
Cs       4.410408928     -0.223319569      1.558339045
C        2.993915805     -3.017565628     -0.158750343
C        4.250177238     -3.140937791     -0.708404731
C        4.928353585     -2.022963009     -1.350743782
C        6.326969570     -1.794681069     -1.497646830
H        7.016865377     -2.638264598     -1.391569316
C        6.874694821     -0.513074347     -1.657851239
H        7.961892612     -0.403880113     -1.685612905
C        6.038287260      0.644764033     -1.632172759
C        6.377746567      2.012933367     -1.294653783
C        5.439006625      2.909213310     -0.815292054
C        4.047791060      2.545181575     -0.628157305
C        3.081111557      3.089292258      0.265397368
H        3.258906098      4.057722967      0.741241763
C        1.939011285      2.350610748      0.638139127
H        1.273666453      2.778424415      1.394150220
C        1.652932364      1.058429249      0.129428285
C        0.603273461      0.044261151      0.569500631
H        0.180108796      0.337179983      1.544325136
C        1.234574705     -1.347297565      0.690039721
H        0.817057023     -2.032958447      1.432080951
C        2.215716250     -1.770711669     -0.191328906
C        2.772043159     -0.800039896     -1.086757361
C        4.100333060     -0.910744277     -1.549562084
C        4.665745346      0.394514982     -1.664189239
C        3.704365781      1.313947606     -1.194130233
C        2.537395241      0.584788087     -0.837710464
C       -5.401735108     -2.963866414      0.697379938
C       -6.384698241     -2.101739309      1.149283373
C       -6.096868883     -0.732797436      1.528309436
C       -6.964880223      0.401675225      1.537027242
H       -8.048832632      0.263122149      1.511384071
C       -6.445475755      1.700278246      1.427377380
H       -7.152540758      2.527272132      1.305000461
C       -5.048476457      1.968573057      1.350454452
C       -4.372794918      3.118362134      0.764294773
C       -3.090764219      3.040282755      0.268456132
C       -2.283223505      1.812056984      0.304627128
C       -1.259290354      1.434047554     -0.548211206
H       -0.833386733      2.148712104     -1.257666558
C       -0.602628847      0.052931777     -0.448769866
H       -0.166226525     -0.210238781     -1.426528250
C       -1.635076083     -0.995096535     -0.050416215
C       -1.862605761     -2.285665088     -0.592195272
H       -1.154927568     -2.679155364     -1.328091215
C       -2.996482394     -3.062597249     -0.279526124
H       -3.127584591     -4.026427512     -0.779163449
C       -4.014069463     -2.560325912      0.581122353
C       -3.728298673     -1.331777115      1.184001869
C       -4.734071794     -0.447428225      1.627750750
C       -4.199769174      0.874436224      1.563225472
C       -2.850400388      0.808494135      1.155928706
C       -2.567419597     -0.564475314      0.890684641
Cs      -4.364809391      0.247177352     -1.564617217
H       -7.424090959     -2.442931317      1.131381399
H       -5.701944406     -3.951998318      0.335534569
H       -4.923473359      4.056631373      0.640952574
H       -2.679695059      3.917112632     -0.242621054
H        5.781264551      3.895747033     -0.488260088
H        7.425019446      2.327526181     -1.332584580
H        2.583611760     -3.871105319      0.390808157
H        4.781867236     -4.090232746     -0.586115902

60
[(C20H10)2]
C        0.475675126     -0.063789404     -0.632507109
C       -0.475675126      0.063789404      0.632507109
H        0.121121317      0.615321291      1.380150770
H       -0.121121317     -0.615321291     -1.380150770
C        0.849429572      1.306721223     -1.218365104
C       -0.849429572     -1.306721223      1.218365104
H       -0.142229230     -1.753089996      1.922840401
H        0.142229230      1.753089996     -1.922840401
C        2.024652095      1.951518067     -0.907845454
C       -2.024652095     -1.951518067      0.907845454
C        2.602610972      3.165850118     -1.503422215
C       -2.602610972     -3.165850118      1.503422215
H        1.938569777      3.833383172     -2.065278813
H       -1.938569777     -3.833383172      2.065278813
C        3.946271255      3.460198378     -1.480517708
C       -3.946271255     -3.460198378      1.480517708
H        4.292808075      4.351731971     -2.018196782
H       -4.292808075     -4.351731971      2.018196782
C        4.928065117      2.571176997     -0.871815639
C       -4.928065117     -2.571176997      0.871815639
C        6.313095905      2.421492367     -1.150900709
C       -6.313095905     -2.421492367      1.150900709
H        6.830762749      3.215603277     -1.703501535
H       -6.830762749     -3.215603277      1.703501535
C        7.032308976      1.244401313     -0.869378088
C       -7.032308976     -1.244401313      0.869378088
H        8.075014089      1.172403221     -1.196317847
H       -8.075014089     -1.172403221      1.196317847
C        6.369455559      0.100262615     -0.323028865
C       -6.369455559     -0.100262615      0.323028865
C        6.731120386     -1.302288702     -0.370076198
C       -6.731120386      1.302288702      0.370076198
H        7.762201799     -1.579590823     -0.619949544
H       -7.762201799      1.579590823      0.619949544
C        5.796582157     -2.317069799     -0.231714975
C       -5.796582157      2.317069799      0.231714975
H        6.130536786     -3.350489526     -0.382553650
H       -6.130536786      3.350489526      0.382553650
C        4.388624507     -2.053972792     -0.020289004
C       -4.388624507      2.053972792      0.020289004
C        3.243460046     -2.851284223     -0.303157916
C       -3.243460046      2.851284223      0.303157916
H        3.355946308     -3.920118252     -0.514768676
H       -3.355946308      3.920118252      0.514768676
C        1.970544662     -2.263622854     -0.452762533
C       -1.970544662      2.263622854      0.452762533
H        1.142049727     -2.905160833     -0.769327733
H       -1.142049727      2.905160833      0.769327733
C        1.724782546     -0.876366818     -0.287344955
C       -1.724782546      0.876366818      0.287344955
C        2.819644128     -0.131989301      0.126418809
C       -2.819644128      0.131989301     -0.126418809
C        2.964351852      1.268958457     -0.069521290
C       -2.964351852     -1.268958457      0.069521290
C        4.336958177      1.526084475     -0.149816485
C       -4.336958177     -1.526084475      0.149816485
C        5.057338946      0.315934329      0.089680262
C       -5.057338946     -0.315934329     -0.089680262
C        4.111173473     -0.711390049      0.239548795
C       -4.111173473      0.711390049     -0.239548795

73
[(Cs)(18C6)(C20H10)]
Cs      -0.279922559      0.230729620     -0.000006536
O       -3.379295226     -0.536965123     -0.000004297
O       -2.520174161      0.709256177     -2.395014409
O       -2.520166129      0.709252157      2.395006994
O       -0.116664110      2.224680989     -2.482030821
O       -0.116650248      2.224676067      2.482027935
O        0.665202456      3.375073825     -0.000002017
C        1.220361067     -2.763988750     -0.712145392
C        1.220330094     -2.763990813      0.712131383
C        2.250107728     -1.918810621     -1.148324152
C        2.250162748     -1.918780006      1.148313422
C        2.875510932     -1.379342020      0.000039835
C        2.264230210     -1.279554392     -2.397797959
C        2.264225705     -1.279583789      2.397857398
C        1.216297657     -1.754424885     -3.277102619
C        1.216307134     -1.754376486      3.277073938
H        1.180774196     -1.395812120     -4.311694379
H        1.180757906     -1.395722618      4.311676738
C        0.198203893     -2.597530399     -2.849043721
C        0.198192413     -2.597481833      2.849061959
H       -0.583420450     -2.863098975     -3.568286967
H       -0.583447423     -2.863033749      3.568242335
C        0.084957787     -3.062190424     -1.467671559
C        0.084963161     -3.062161639      1.467650914
C       -1.026702461     -3.530696124     -0.712175728
C       -1.026671710     -3.530687827      0.712153020
H       -1.949458011     -3.822789910     -1.222293693
H       -1.949462915     -3.822801350      1.222287859
C        3.117633398     -0.140680945     -2.458973329
C        3.117712535     -0.140714438      2.458990042
H        3.232206949      0.400939829     -3.403464966
H        3.232338931      0.400887758      3.403503100
C        3.760511269      0.383861953     -1.319492560
C        3.760558775      0.383806698      1.319555304
H        4.356626219      1.293601379     -1.438190421
H        4.356729641      1.293542402      1.438273156
C        3.567847439     -0.174422128     -0.000005647
C       -4.158246675     -0.493591796     -1.170102394
C       -4.158240994     -0.493597667      1.170098394
H       -4.828832315     -1.374686032     -1.224810787
H       -4.828824375     -1.374692350      1.224805876
H       -4.789249750      0.417139022     -1.178830616
H       -4.789246622      0.417132683      1.178830381
C       -3.256241972     -0.492209557     -2.375502363
C       -3.256233475     -0.492214452      2.375493927
H       -3.882732869     -0.578080054     -3.286152509
H       -3.882719636     -0.578088364      3.286145415
H       -2.580144167     -1.368396424     -2.342394838
H       -2.580132013     -1.368401102      2.342384324
C       -1.737992186      0.853014500     -3.559311437
C       -1.737981312      0.853005878      3.559300781
H       -0.984526235      0.044905414     -3.627295943
H       -0.984514816      0.044896501      3.627278517
H       -2.377936780      0.802226431     -4.463386089
H       -2.377922565      0.802213545      4.463378252
C       -1.056761693      2.194920852     -3.528392916
C       -1.056751654      2.194912281      3.528387510
H       -1.813889628      2.991477668     -3.386796433
H       -1.813879534      2.991468763      3.386789869
H       -0.559260044      2.367249589     -4.503976510
H       -0.559252847      2.367240756      4.503972947
C        0.519827359      3.475127862     -2.366330354
C        0.519830870      3.475129017      2.366325551
H        1.112460577      3.694955608     -3.276873872
H        1.112462724      3.694963217      3.276868250
H       -0.233903426      4.278392030     -2.246603864
H       -0.233905665      4.278386432      2.246597370
C        1.439794780      3.467134157     -1.174980546
C        1.439795691      3.467140504      1.174974735
H        2.027390088      4.407378472     -1.176968895
H        2.027387086      4.407386949      1.176960589
H        2.149825347      2.620351437     -1.249545363
H        2.149832892      2.620361729      1.249540878

77
[(Cs)(diglyme)2(C20H10)]
Cs      -0.228847005     -0.344722744      0.248299564
O       -0.700419778     -3.072620549     -1.284996500
O        0.138758103     -3.699237690      1.468675522
O        0.897592777     -1.666748960      3.231025805
O       -2.301739830     -0.795997805      2.684135655
O       -3.385260681      0.774770500      0.668789381
O       -2.415003631      0.339972236     -1.927403175
C        3.165834557     -1.048588496     -1.326815878
C        3.366538658     -0.740687120      0.039676416
C        3.006251509      0.518284780      0.601902016
C        2.723900110      0.933342827      1.964355490
H        3.081550065      0.317750294      2.795072866
C        1.938764406      2.037815020      2.268374967
H        1.734254027      2.244368642      3.324152408
C        1.315018975      2.874935844      1.244481774
C        0.195058116      3.752536308      1.274074302
C       -0.476730255      4.164613704      0.088302024
C       -0.083891361      3.704280654     -1.204056607
C       -0.782339450      3.654829858     -2.485323563
H       -1.674723411      4.271628350     -2.633116720
C       -0.418098867      2.784793171     -3.506115528
H       -1.046218705      2.762814270     -4.403140195
C        0.697520526      1.870413729     -3.397023301
C        1.025251785      0.658264153     -4.073333899
H        0.525951962      0.407237370     -5.015037577
C        1.921509795     -0.288792002     -3.537700234
H        2.084561919     -1.213838616     -4.098978946
C        2.556256986     -0.114856104     -2.247424549
C        2.362685255      1.150390561     -1.708241298
C        2.577847554      1.462758178     -0.342788662
C        1.781537113      2.572983760     -0.035430132
C        1.096371889      2.966991832     -1.216823370
C        1.469576015      2.099197205     -2.250668390
C        0.055804888     -3.334749783     -2.447130183
H        1.000595105     -3.862081789     -2.221829791
H        0.308218517     -2.366974221     -2.901597753
H       -0.525540739     -3.940471615     -3.167854196
C       -1.005099209     -4.235557266     -0.546339656
H       -1.225073101     -5.080233181     -1.226460002
H       -1.918144533     -4.017662746      0.030052063
C        0.099526489     -4.628177255      0.409535100
H       -0.086404122     -5.650179485      0.798566892
H        1.070286726     -4.649065981     -0.122561512
C        1.335358818     -3.772648061      2.212006741
H        2.173343877     -3.353237939      1.622555247
H        1.580604702     -4.824579431      2.458421084
C        1.178093122     -3.013220286      3.502991511
H        0.362274671     -3.463519334      4.105612327
H        2.115685092     -3.113174634      4.087304842
C        0.764536469     -0.906626576      4.405610625
H       -0.043777673     -1.299143470      5.052063318
H        0.520921143      0.120036855      4.105992153
H        1.704584527     -0.897866112      4.990528635
C       -2.489209787     -2.054991838      3.280094525
H       -2.503689860     -1.986759220      4.385512048
H       -1.654849228     -2.692481756      2.961141616
H       -3.442256098     -2.513419725      2.951795760
C       -3.375993227      0.082330514      2.917437571
H       -3.378462961      0.436486761      3.968118444
H       -4.336821039     -0.435507223      2.729055728
C       -3.264568866      1.258742031      1.982901156
H       -4.072559126      1.981559457      2.216473558
H       -2.298999994      1.785663211      2.125919224
C       -3.382449295      1.792280075     -0.308722805
H       -2.447143198      2.382624176     -0.262309324
H       -4.230545219      2.488713039     -0.147687832
C       -3.529627579      1.155630856     -1.664404615
H       -4.460450437      0.553713197     -1.697180536
H       -3.609773154      1.956956247     -2.425011122
C       -2.487996423     -0.255220514     -3.197942717
H       -3.354859945     -0.940300598     -3.273689075
H       -1.561137917     -0.821346955     -3.353012853
H       -2.568131681      0.508585268     -3.993545767
H       -0.216609426      4.079284719      2.234031967
H       -1.368777454      4.788942485      0.197743544
H        3.760341378     -1.531160405      0.687121930
H        3.417074722     -2.057876543     -1.666288423

31
[(Cs)(C20H10)]
C       -2.546055024      2.265307040     -0.162922509
C       -3.253307521      1.077798344     -0.127730856
C       -2.686035319     -0.185216682     -0.570902975
C       -3.003982910     -1.515566105     -0.191630809
H       -3.956240581     -1.724158218      0.305519279
C       -2.082778151     -2.578224453     -0.331898089
H       -2.362622096     -3.560185648      0.058978805
C       -0.755740780     -2.371329186     -0.841272248
C        0.446054065     -3.160684640     -0.656109712
C        1.727198349     -2.606447332     -0.776668837
C        1.940120034     -1.238025214     -1.128031319
C        3.062159933     -0.372918717     -0.864185932
H        4.036644787     -0.814543757     -0.631740850
C        2.942220996      1.010409124     -0.802182550
H        3.824506882      1.595123062     -0.526195303
C        1.662730352      1.690498245     -0.966303149
C        1.232340134      2.959980724     -0.482835252
H        1.972112894      3.683723711     -0.129848444
C       -0.143565246      3.272555598     -0.318175237
H       -0.401946385      4.224026535      0.155560359
C       -1.167282139      2.344345404     -0.636939917
C       -0.737682041      1.170782244     -1.275868553
C       -1.458675111     -0.035094177     -1.243413246
C       -0.524741761     -1.100808942     -1.372820044
C        0.771535513     -0.548238562     -1.512343369
C        0.644612576      0.853622976     -1.435525172
Cs       0.067998357     -0.031863336      1.548185551
H       -4.251722467      1.085689651      0.321062701
H       -3.015765330      3.159337026      0.258422255
H        0.359058056     -4.194438678     -0.310498829
H        2.584346453     -3.235323675     -0.515456093

30
[(C20H10)-anion]
C       -3.209723389      0.253124897      0.698625149
C       -1.661468839      0.291317320     -2.808774626
C        2.191967471      0.254550887     -2.441317867
C        3.004107158      0.275987244      1.300290659
C       -0.325275676      0.277394700      3.251477139
H       -4.120810950      0.586604432      1.209142902
H       -2.422914510      0.677201804     -3.494695645
H        2.624557257      0.592031210     -3.389403024
H        4.030824903      0.641627003      1.415412796
H       -0.112461856      0.648111180      4.259378628
C       -2.021240702     -0.052249639     -1.477159517
C        0.766283171     -0.049102082     -2.378785015
C        2.521536549     -0.068714645      0.003582709
C        0.768637032     -0.043425267      2.368487561
C       -2.034810031     -0.066015919      1.484737380
C       -0.976033091     -0.550202224     -0.697129175
C        0.378453572     -0.547538721     -1.136147412
C        1.206915882     -0.561492320     -0.004717276
C        0.369911900     -0.542120678      1.134238202
C       -0.979628591     -0.559959364      0.703197840
C       -3.210290177      0.251922077     -0.687653828
C       -0.309637391      0.290756989     -3.248277492
C        3.007712020      0.256589951     -1.316904644
C        2.179184896      0.271906014      2.438640969
C       -1.666394048      0.281168374      2.814071471
H       -4.119841195      0.584873679     -1.199809483
H       -0.096155618      0.676265813     -4.250641468
H        4.043344329      0.595258395     -1.438469404
H        2.601796452      0.635551202      3.380889918
H       -2.428546530      0.653491119      3.507710549

170
[(Cs)2(18C6)2(C28H14)2]
C       -2.780090228     -3.013600080      1.474385104
C       -2.333549348     -4.246743213      0.976079299
H       -1.452280450     -4.251955051      0.330006258
C       -2.954935549     -5.447500146      1.297691634
H       -2.566295952     -6.387667751      0.899758641
C       -4.060039065     -5.444509970      2.152151977
H       -4.546362795     -6.382265737      2.430241004
C       -4.526485500     -4.242090293      2.667616441
H       -5.378464105     -4.247278557      3.352276210
C       -3.926063285     -3.010125446      2.353274547
C       -4.474559298     -1.739491612      2.864046254
C       -5.782387339     -1.426666595      3.314768868
H       -6.489965722     -2.233750398      3.529048887
C       -6.267742785     -0.105889932      3.408204677
H       -7.313197014      0.036814723      3.691767957
C       -5.460700152      1.000350593      3.020370929
C       -5.836527114      2.384868777      2.686641682
C       -7.071179507      2.916879648      3.100683786
H       -7.726189795      2.292508838      3.712475533
C       -7.465802190      4.206270359      2.777659026
H       -8.425143551      4.588451350      3.133075613
C       -6.622206952      5.019337412      2.011967824
H       -6.916536347      6.041888379      1.765229137
C       -5.402411783      4.524571786      1.576375120
H       -4.742998807      5.164611668      0.985532460
C       -4.969377518      3.221643135      1.884501454
C       -3.693608168      2.704480303      1.360319871
C       -2.926509044      3.106513224      0.235781080
H       -3.137171592      4.049487897     -0.275730931
C       -1.933506454      2.260034093     -0.315937540
H       -1.445716439      2.581623336     -1.240893209
C       -1.604550304      1.001143842      0.231789965
C       -0.710784152     -0.110466879     -0.306880390
H       -0.571652759      0.014273437     -1.394903083
C       -1.318658641     -1.493941656     -0.035472251
H       -1.027007562     -2.293748533     -0.720178135
C       -2.090432209     -1.752994810      1.078493653
C       -2.452665214     -0.645516475      1.895329454
C       -3.640591991     -0.642007691      2.648614370
C       -4.146217163      0.686418539      2.716713408
C       -3.300995383      1.499980917      1.928502572
C       -2.273989098      0.675577422      1.407302666
Cs      -4.831089664     -0.320457187     -0.709249353
O       -7.916876658      0.473290546     -0.347549783
O       -7.490485162     -2.322725324     -0.643137051
O       -6.519379000      2.089916445     -2.212978323
O       -5.058538628     -3.301991732     -1.715507833
O       -4.076804091      1.228217559     -3.399324009
O       -3.736630182     -1.587435253     -3.553446173
C       -8.921727961     -0.491626627     -0.151004817
C       -8.430042303      1.677044074     -0.867112419
H       -9.666227164     -0.132329840      0.587925012
H       -9.112699903      2.155025267     -0.136812761
H       -9.454398677     -0.688692784     -1.102829757
H       -9.002216344      1.477207536     -1.794824334
C       -8.309604807     -1.768170849      0.359908466
C       -7.301908290      2.626089118     -1.168703855
H       -9.127256091     -2.470067712      0.623507851
H       -7.735017535      3.600742593     -1.471451564
H       -7.724734860     -1.564840587      1.277588001
H       -6.693241196      2.801481956     -0.261443859
C       -6.927744875     -3.558063054     -0.260558944
C       -5.514473551      2.974442575     -2.651971576
H       -6.261328427     -3.437648350      0.615052071
H       -4.794930275      3.187536182     -1.837868836
H       -7.725603444     -4.276223282      0.018378061
H       -5.961426877      3.936478417     -2.975256381
C       -6.157137704     -4.129800457     -1.420000666
C       -4.795923463      2.360552275     -3.824108136
H       -6.821843929     -4.211409927     -2.303270301
H       -5.532066013      2.077601138     -4.602474601
H       -5.813140187     -5.147745038     -1.150001923
H       -4.110875736      3.115241319     -4.260151010
C       -4.318583328     -3.769616840     -2.818352525
C       -3.417270438      0.579575035     -4.462037442
H       -3.891006649     -4.768391111     -2.601069416
H       -2.651762972      1.245061602     -4.907825627
H       -4.974481728     -3.862039357     -3.706514838
H       -4.143394283      0.310905037     -5.254532903
C       -3.194663357     -2.814601686     -3.116473449
C       -2.745975094     -0.667675771     -3.953194245
H       -2.551744540     -3.256565429     -3.903982678
H       -2.124249961     -1.094426069     -4.765377506
H       -2.575273906     -2.664123307     -2.211700611
H       -2.072050271     -0.421173563     -3.109862042
C        5.062802331     -3.334886641     -1.695208890
C        5.530218730     -4.601071288     -1.299838685
H        4.889759760     -5.216064106     -0.663747988
C        6.760281026     -5.094960763     -1.706303062
H        7.081186336     -6.089644199     -1.388852185
C        7.578509600     -4.321403810     -2.537523792
H        8.542622909     -4.707415406     -2.875558983
C        7.152784260     -3.066160355     -2.943849464
H        7.788272025     -2.472022277     -3.604605302
C        5.912588128     -2.531598951     -2.548490276
C        5.519461392     -1.168592404     -2.945685703
C        6.314426062     -0.067767620     -3.374783505
H        7.361629496     -0.208883835     -3.653220057
C        5.811679826      1.250303947     -3.334780964
H        6.511385344      2.058556288     -3.568472165
C        4.496762422      1.563111073     -2.909709036
C        3.916171720      2.848338974     -2.475968772
C        4.487855394      4.074848572     -2.854511256
H        5.362516187      4.062555216     -3.508926418
C        3.960136862      5.293791529     -2.447884785
H        4.423045347      6.225830890     -2.780553463
C        2.821832446      5.320336266     -1.638501345
H        2.382812599      6.272727566     -1.332676120
C        2.236752447      4.123621796     -1.240046648
H        1.334282572      4.140868233     -0.624167155
C        2.748907966      2.874832570     -1.625368791
C        2.093629503      1.621162781     -1.155241338
C        1.338443639      1.403559075     -0.023005046
H        1.053213293      2.226844304      0.635810010
C        0.741472583      0.027972581      0.308401580
H        0.610178478     -0.052755243      1.400483921
C        1.637742850     -1.100612535     -0.189628497
C        1.967598915     -2.338441983      0.405985459
H        1.450076598     -2.641485066      1.321652402
C        2.982496225     -3.191728230     -0.093175851
H        3.193739712     -4.112674535      0.457045431
C        3.768611722     -2.820266191     -1.215043941
C        3.362666536     -1.648972937     -1.840802147
C        4.201158790     -0.858592395     -2.657952761
C        3.675126748      0.463686229     -2.655195465
C        2.478129490      0.481621810     -1.917603356
C        2.316411689     -0.817713351     -1.369656970
Cs       4.817741901      0.393258601      0.711055002
O        6.837631184      2.852665913      0.419570726
O        8.146222977      0.319658465      0.544512092
O        4.765231790      3.254166329      2.326697261
O        6.780172218     -1.949766473      1.554011237
O        3.351350439      1.056804605      3.445116154
O        4.783356506     -1.390885157      3.500337076
C        8.213445744      2.667977201      0.191213239
C        6.558472280      4.094993969      1.021850476
H        8.598300223      3.440662773     -0.504710854
H        6.841272916      4.925164577      0.344694678
H        8.775646883      2.756605545      1.141919728
H        7.138659968      4.202408196      1.959790907
C        8.452079515      1.309423953     -0.411157060
C        5.088237276      4.193800666      1.325086576
H        9.517190480      1.238757441     -0.712775847
H        4.868534534      5.222409285      1.675702607
H        7.832022643      1.182679812     -1.319429510
H        4.495097737      4.021304139      0.407325358
C        8.370777292     -0.985991203      0.061008457
C        3.416297855      3.329041575      2.731260243
H        7.708432496     -1.211794155     -0.795967838
H        2.740773481      3.066951569      1.894489464
H        9.417827477     -1.095618906     -0.287528407
H        3.167718959      4.357215995      3.062803082
C        8.135692587     -1.972369941      1.173094824
C        3.197393477      2.386152719      3.883978058
H        8.777662637     -1.713976045      2.038459089
H        3.927048358      2.609925615      4.687468291
H        8.421199650     -2.982484363      0.818733312
H        2.179202843      2.544381011      4.291267848
C        6.526211857     -2.777461986      2.663289048
C        3.253814911      0.129402734      4.499254026
H        6.769183030     -3.831908394      2.422922103
H        2.255654068      0.186390412      4.976840776
H        7.155442035     -2.468712306      3.521788687
H        4.016861776      0.347023300      5.272810609
C        5.072462582     -2.693296654      3.044565982
C        3.458742222     -1.263367270      3.967252870
H        4.876482783     -3.435192683      3.845098061
H        3.265168377     -1.986690807      4.784800690
H        4.437674575     -2.952178847      2.175654197
H        2.734769426     -1.470225112      3.155736438

178
[(Cs)2(diglyme)4(C28H14)2]
Cs       4.682427418      0.232827069      1.021228625
O        3.059505049      0.506624028      3.941132480
O        4.389730867     -2.101396808      3.328661567
O        5.738326469     -2.718268263      0.918408435
O        7.926620212     -0.103881024      0.935464785
O        7.275167688      2.595858563      0.963058243
O        4.946954546      3.224801241      2.373954685
C        4.039263637     -4.912450675     -2.026411124
H        4.823194380     -5.134181441     -2.754954153
C        3.509024495     -5.945189413     -1.262084343
H        3.882738662     -6.963959243     -1.388588124
C        2.480782756     -5.677171998     -0.355902457
H        2.037335602     -6.483952545      0.232196266
C        2.002842003     -4.376982570     -0.227347880
H        1.174708317     -4.170000423      0.455408867
C        2.525305196     -3.309137561     -0.972290141
C        3.582904654     -3.588149060     -1.914837122
C        4.175202049     -2.499540178     -2.712280880
C        5.456852549     -2.395676229     -3.308818425
H        6.093557013     -3.282397655     -3.383918530
C        6.015118997     -1.169797269     -3.722073964
H        7.039066202     -1.175606066     -4.102831411
C        5.312799801      0.053947103     -3.536135338
C        5.792386147      1.446229079     -3.560005406
C        7.012167143      1.778226963     -4.177786508
H        7.576754920      0.984247456     -4.671343298
C        7.500559252      3.075718986     -4.200562918
H        8.444024693      3.294733293     -4.705398453
C        6.770001262      4.102423626     -3.592356794
H        7.136170502      5.131019536     -3.620633560
C        5.568104080      3.811008911     -2.964950291
H        4.993267068      4.617569331     -2.503520755
C        5.044074424      2.506537032     -2.917201678
C        3.792002728      2.218443414     -2.194447834
C        3.136549540      2.925483481     -1.150432023
H        3.432888388      3.944404071     -0.888152442
C        2.145155098      2.301180430     -0.352916973
H        1.744650667      2.867359002      0.493878868
C        1.713509087      0.972234958     -0.562069331
C        0.830808462      0.066133293      0.290727535
H        0.779498491      0.451770884      1.321069248
C        1.364048039     -1.374566885      0.312390379
H        1.124750562     -1.973118096      1.195278982
C        1.984846902     -1.932997251     -0.787111451
C        2.316808630     -1.065071082     -1.863807934
C        3.435486996     -1.318861939     -2.680218508
C        4.015040975     -0.083214001     -3.074787057
C        3.292139699      0.946472975     -2.432958619
C        2.265209839      0.339190953     -1.670693130
C       -4.974584712     -2.423913164      2.720949057
C       -5.503542983     -3.726338608      2.676349246
H       -4.909157202     -4.511993287      2.204431863
C       -6.735622361     -4.042335331      3.228125652
H       -7.104881132     -5.069604560      3.187862368
C       -7.493740459     -3.043884529      3.850979603
H       -8.459445324     -3.284698850      4.300774104
C       -7.005299587     -1.747823091      3.909943272
H       -7.593087819     -0.975191846      4.410498866
C       -5.758541520     -1.391818878      3.362267637
C       -5.292389612      0.004953313      3.392539394
C       -6.031559675      1.210418234      3.544349019
H       -7.077326811      1.190420342      3.859107433
C       -5.480065765      2.450076861      3.163841766
H       -6.140988582      3.321184338      3.200751746
C       -4.169745942      2.584388907      2.642177087
C       -3.571068658      3.690745764      1.872246210
C       -4.075499902      4.999975755      1.958670023
H       -4.897194557      5.197823506      2.651375569
C       -3.545196789      6.046242064      1.214378015
H       -3.954787850      7.053262503      1.320981130
C       -2.475291278      5.806006475      0.349212926
H       -2.036503480      6.623395651     -0.227320292
C       -1.951846173      4.521909516      0.244238660
H       -1.097308866      4.337674200     -0.411039986
C       -2.464279161      3.442534044      0.979975081
C       -1.869914616      2.083914564      0.828802088
C       -1.196307150      1.552202031     -0.249172247
H       -0.964000884      2.165400504     -1.122903237
C       -0.655568588      0.116309325     -0.244299719
H       -0.596261069     -0.251661261     -1.283197165
C       -1.549177586     -0.807013137      0.576359551
C       -1.963622429     -2.131604212      0.315612875
H       -1.520683385     -2.670709463     -0.527404521
C       -2.980731030     -2.781818771      1.054590829
H       -3.265145118     -3.792956560      0.753776351
C       -3.683552190     -2.107667293      2.086201153
C       -3.198243437     -0.841450465      2.388890449
C       -3.970889370      0.168785962      3.006811185
C       -3.397449185      1.421217308      2.649675316
C       -2.234245119      1.198072001      1.886182780
C       -2.145526990     -0.205557304      1.681697972
C        1.657671725      0.683538248      4.016867806
H        1.099563129     -0.217002721      3.707466839
H        1.392245459      1.501610533      3.335133870
H        1.350624527      0.956791693      5.043621984
C        3.547235951     -0.461087825      4.846755707
H        3.020976286     -0.376056714      5.816745824
H        4.611579010     -0.230496229      5.015319913
C        3.426435313     -1.878989070      4.335142269
H        3.582796877     -2.587318086      5.174274517
H        2.406100655     -2.053121327      3.943013462
C        4.114809325     -3.277484543      2.588924194
H        3.272764151     -3.098458811      1.895584397
H        3.831503075     -4.103122430      3.270901695
C        5.329737707     -3.720501942      1.818769101
H        6.158391154     -3.962749200      2.516299028
H        5.059213178     -4.643333903      1.270360340
C        6.693653343     -3.197631295     -0.000675606
H        7.589730676     -3.585834632      0.521528417
H        6.985948831     -2.356314539     -0.641682251
H        6.268533930     -4.001972450     -0.626017362
C        8.608138864     -1.017617356      1.756520417
H        9.372515842     -1.586425229      1.192484344
H        7.859502613     -1.717584752      2.149545379
H        9.107439901     -0.504091131      2.600413443
C        8.778382483      0.880306328      0.396485746
H        9.400256841      0.460049456     -0.418764656
H        9.457173355      1.265127967      1.182628566
C        7.947107785      2.019434273     -0.131235097
H        8.610903373      2.756225101     -0.625854707
H        7.232333245      1.662409619     -0.899238475
C        6.475278546      3.699654552      0.615201581
H        5.715259598      3.411694659     -0.134894776
H        7.089435901      4.510241313      0.173070612
C        5.804629604      4.213048024      1.861341734
H        6.573279340      4.478442715      2.614980567
H        5.240217698      5.135736349      1.615131449
C        4.332938951      3.625317152      3.574645445
H        5.087286181      3.923251842      4.328741382
H        3.769926461      2.762433281      3.952904763
H        3.646599339      4.479317547      3.414682725
Cs      -4.582952955      0.483377690     -0.544285577
O       -7.644701598      0.180652054     -0.653692297
O       -6.927138736     -2.608780206     -0.767805111
O       -5.434400459     -4.039518649     -2.930383914
O       -3.638546255     -0.154147678     -3.492344762
O       -4.046596852      2.575565404     -2.918800950
O       -6.315274920      3.112022744     -1.307472834
C       -8.441355432      0.430828491     -1.788603620
H       -8.425033860     -0.410930877     -2.503464803
H       -8.019582541      1.322017245     -2.273188922
H       -9.491140377      0.636485453     -1.502986984
C       -8.150898730     -0.800080239      0.224601480
H       -9.171087298     -0.524946399      0.561531894
H       -7.489201532     -0.785264468      1.103836892
C       -8.202594842     -2.203326315     -0.336811200
H       -8.570000013     -2.864021509      0.474815192
H       -8.929249788     -2.279914192     -1.171859916
C       -6.910340628     -3.989777503     -1.041931152
H       -7.698328959     -4.248943540     -1.777330765
H       -7.114924425     -4.555278481     -0.110422055
C       -5.578479819     -4.434219960     -1.586492299
H       -4.759712352     -4.024469810     -0.963449391
H       -5.540021915     -5.540058474     -1.512443624
C       -4.416055375     -4.754169403     -3.581042221
H       -3.428168122     -4.603554758     -3.103293197
H       -4.365670022     -4.391889454     -4.616889425
H       -4.629508917     -5.841229353     -3.592980674
C       -3.062133277     -1.440614561     -3.502835817
H       -2.745435812     -1.726238649     -4.524224545
H       -3.835723057     -2.139454301     -3.157599761
H       -2.181437947     -1.500543740     -2.836959120
C       -2.741124766      0.845450257     -3.918843248
H       -2.264648843      0.555141432     -4.875855047
H       -1.936750930      0.993933977     -3.172504702
C       -3.502360902      2.125304637     -4.137218439
H       -2.815935733      2.885164044     -4.561272247
H       -4.312377962      1.948531069     -4.872745280
C       -4.857556930      3.712724277     -3.089762768
H       -5.669890606      3.494504494     -3.812088608
H       -4.263636109      4.557440466     -3.493007366
C       -5.451830475      4.127374398     -1.770941117
H       -4.652992240      4.328959400     -1.031940119
H       -6.014251923      5.070084891     -1.926754949
C       -7.062789585      3.521985051     -0.184272882
H       -6.405077891      3.865623672      0.633678987
H       -7.634049760      2.647963037      0.155245504
H       -7.758733480      4.342586821     -0.446821045

86
[(Cs)2(C28H14)2)]
Cs       4.296879984      0.519985455     -1.721326904
C        4.611837963      4.671469320      0.863500409
H        5.616059563      4.803937891      1.272298256
C        3.911882224      5.778749846      0.404522570
H        4.369445586      6.769320801      0.450809950
C        2.616738951      5.622456191     -0.095158992
H        2.049937637      6.489731657     -0.440043544
C        2.042497045      4.358421749     -0.131913183
H        1.020674959      4.237048837     -0.498407087
C        2.725124079      3.218072352      0.318768712
C        4.057772625      3.380392992      0.840259163
C        4.829445907      2.204586947      1.287843732
C        6.234499740      2.035361910      1.339726091
H        6.886792425      2.907073522      1.236005959
C        6.851388527      0.770393527      1.400800952
H        7.941628416      0.727949516      1.352893872
C        6.078077749     -0.419840227      1.372054215
C        6.494861768     -1.791453974      1.033582231
C        7.838800145     -2.188521853      1.149681233
H        8.562145220     -1.474789643      1.549362620
C        8.260509333     -3.460134565      0.795220280
H        9.309413536     -3.739492048      0.913280823
C        7.336114298     -4.385085979      0.298182274
H        7.658295798     -5.391910565      0.025078982
C        6.004352331     -4.024646612      0.164629499
H        5.284748625     -4.756001221     -0.209510186
C        5.540795678     -2.746465846      0.522608812
C        4.127229509     -2.370871539      0.338522704
C        3.165665828     -2.898284466     -0.559395926
H        3.365994410     -3.821089222     -1.109050579
C        1.975207768     -2.191999613     -0.856720762
H        1.311255526     -2.604648592     -1.622308649
C        1.650823440     -0.953911770     -0.264830936
C        0.548965586      0.035638059     -0.617605441
H        0.116179369     -0.214385282     -1.599852454
C        1.108898402      1.460951147     -0.658892935
H        0.639001294      2.160519749     -1.354089504
C        2.080213931      1.878649280      0.229135369
C        2.723276046      0.883938580      1.027977354
C        4.070182211      1.037968885      1.432987485
C        4.701910927     -0.239202043      1.452300773
C        3.760642368     -1.184343492      0.970307613
C        2.552828040     -0.490413176      0.696281743
C       -5.584455016      2.858195715     -0.398557633
C       -5.989264235      4.138107989      0.019819905
H       -5.226370444      4.843124483      0.357201073
C       -7.317947266      4.531545497     -0.007670122
H       -7.595140738      5.538134497      0.312098215
C       -8.297839005      3.639842710     -0.457518706
H       -9.345821895      3.944513658     -0.490357092
C       -7.933434631      2.369103523     -0.873144320
H       -8.700097256      1.682128564     -1.237397336
C       -6.594764707      1.938432494     -0.862866814
C       -6.237050560      0.565342587     -1.258190393
C       -7.043278276     -0.602997992     -1.260737062
H       -8.126262116     -0.532790132     -1.138944126
C       -6.459523863     -1.885062462     -1.268990132
H       -7.128316178     -2.740792338     -1.140551146
C       -5.059691286     -2.093095816     -1.313334518
C       -4.294820102     -3.301083217     -0.948823418
C       -4.882068218     -4.576897888     -0.984796548
H       -5.909598744     -4.670716336     -1.343184763
C       -4.186780620     -5.715712768     -0.602483332
H       -4.671094746     -6.693173587     -0.656184022
C       -2.863223827     -5.606731545     -0.169270368
H       -2.301810464     -6.498434895      0.117403122
C       -2.255282913     -4.358574242     -0.123887313
H       -1.212602823     -4.274612620      0.190511088
C       -2.931081090     -3.187615379     -0.499916712
C       -2.247864329     -1.866753392     -0.408093105
C       -1.221928167     -1.498739880      0.439567459
H       -0.737286874     -2.231278796      1.089444322
C       -0.631867439     -0.084956455      0.423247858
H       -0.181190915      0.129394827      1.406387549
C       -1.713973016      0.942847664      0.124079056
C       -1.964526988      2.181102609      0.751504430
H       -1.245785014      2.558881990      1.485022300
C       -3.145893216      2.928505785      0.532265563
H       -3.286165869      3.848257705      1.105192343
C       -4.173149520      2.442965469     -0.314731452
C       -3.878603721      1.259178193     -0.988075440
C       -4.873732024      0.350373180     -1.429974258
C       -4.278052852     -0.943489618     -1.475826928
C       -2.906163532     -0.835753142     -1.146710664
C       -2.677299293      0.525652628     -0.797161366
Cs      -4.313169106     -0.480400543      1.697255036

84
[(C28H14)2]
C       -4.509002407     -4.556607027      2.134086200
C        4.509002407      4.556607027     -2.134086200
H       -5.564380062     -4.824932115      2.035590489
H        5.564380062      4.824932115     -2.035590489
C       -3.672460994     -5.351913989      2.907912300
C        3.672460994      5.351913989     -2.907912300
H       -4.072730626     -6.234869408      3.414464363
H        4.072730626      6.234869408     -3.414464363
C       -2.319881365     -5.023605774      3.020638796
C        2.319881365      5.023605774     -3.020638796
H       -1.644257293     -5.647280980      3.612198247
H        1.644257293      5.647280980     -3.612198247
C       -1.830428919     -3.901329130      2.360610224
C        1.830428919      3.901329130     -2.360610224
H       -0.768842820     -3.651292095      2.428998544
H        0.768842820      3.651292095     -2.428998544
C       -2.648339376     -3.070366758      1.580877405
C        2.648339376      3.070366758     -1.580877405
C       -4.045585411     -3.416036118      1.456068724
C        4.045585411      3.416036118     -1.456068724
C       -4.956691646     -2.566116646      0.669792563
C        4.956691646      2.566116646     -0.669792563
C       -6.359388525     -2.411025061      0.780272628
C        6.359388525      2.411025061     -0.780272628
H       -6.932955755     -3.116530650      1.390919147
H        6.932955755      3.116530650     -1.390919147
C       -7.056883196     -1.307573551      0.248885934
C        7.056883196      1.307573551     -0.248885934
H       -8.124667621     -1.219315185      0.466896810
H        8.124667621      1.219315185     -0.466896810
C       -6.356916400     -0.250777798     -0.399412602
C        6.356916400      0.250777798      0.399412602
C       -6.784554664      1.127790306     -0.682835156
C        6.784554664     -1.127790306      0.682835156
C       -8.149403470      1.467998743     -0.726874081
C        8.149403470     -1.467998743      0.726874081
H       -8.883089503      0.669855341     -0.588236529
H        8.883089503     -0.669855341      0.588236529
C       -8.585479503      2.765381412     -0.951363555
C        8.585479503     -2.765381412      0.951363555
H       -9.655966046      2.985438131     -0.988017858
H        9.655966046     -2.985438131      0.988017858
C       -7.645964784      3.786493644     -1.135684168
C        7.645964784     -3.786493644      1.135684168
H       -7.974342371      4.813442523     -1.317383200
H        7.974342371     -4.813442523      1.317383200
C       -6.291994699      3.489287906     -1.093615499
C        6.291994699     -3.489287906      1.093615499
H       -5.560504099      4.286773333     -1.244885067
H        5.560504099     -4.286773333      1.244885067
C       -5.811992801      2.184228454     -0.876428011
C        5.811992801     -2.184228454      0.876428011
C       -4.370459312      1.906705115     -0.802914617
C        4.370459312     -1.906705115      0.802914617
C       -3.286215887      2.767366285     -0.499827558
C        3.286215887     -2.767366285      0.499827558
H       -3.429810170      3.850532963     -0.449325810
H        3.429810170     -3.850532963      0.449325810
C       -2.029586513      2.246247166     -0.115118433
C        2.029586513     -2.246247166      0.115118433
H       -1.260200827      2.952892160      0.210774530
H        1.260200827     -2.952892160     -0.210774530
C       -1.751701405      0.864003374     -0.050387412
C        1.751701405     -0.864003374      0.050387412
C       -0.547297317      0.147591998      0.554651886
C        0.547297317     -0.147591998     -0.554651886
H        0.050711610     -0.817942224     -1.277026059
H       -0.050711610      0.817942224      1.277026059
C       -0.974484423     -1.131662061      1.287289686
C        0.974484423      1.131662061     -1.287289686
H       -0.359995577     -1.432774255      2.138767394
H        0.359995577      1.432774255     -2.138767394
C       -2.077615353     -1.861777484      0.923332003
C        2.077615353      1.861777484     -0.923332003
C       -2.927158825     -1.330422769     -0.094704818
C        2.927158825      1.330422769      0.094704818
C       -4.300072546     -1.610843999     -0.112730633
C        4.300072546      1.610843999      0.112730633
C       -5.006214692     -0.473310677     -0.607382742
C        5.006214692      0.473310677      0.607382742
C       -4.057487316      0.552731760     -0.809170913
C        4.057487316     -0.552731760      0.809170913
C       -2.784404105      0.032307011     -0.468711217
C        2.784404105     -0.032307011      0.468711217

85
[(Cs)(18C6)(C28H14)]
C       -3.226340274     -0.390392631     -2.046488665
C       -4.585307936     -0.056954512     -1.887855252
H       -4.910285154      0.944414093     -2.180404138
C       -5.520178159     -0.957802792     -1.400160223
H       -6.567054087     -0.659474067     -1.308133683
C       -5.123262292     -2.252887954     -1.051602079
H       -5.855297635     -2.977133471     -0.687832871
C       -3.791077377     -2.619093132     -1.192337961
H       -3.486629783     -3.637389127     -0.937524132
C       -2.812994427     -1.733122571     -1.673047782
C       -1.392451690     -2.146076211     -1.742618179
C       -0.681994625     -3.173782459     -1.068423816
H       -1.220707084     -3.952143057     -0.520891842
C        0.740353206     -3.186184495     -0.988021946
H        1.201305876     -3.965962183     -0.375947153
C        1.539122955     -2.173578509     -1.579683669
C        2.952987714     -1.790187222     -1.359918003
C        3.852709720     -2.689381514     -0.764166498
H        3.492786483     -3.689535940     -0.511978802
C        5.176852476     -2.358287796     -0.507599761
H        5.848018601     -3.093597181     -0.058918691
C        5.646481050     -1.085446958     -0.849407359
H        6.690004847     -0.817108276     -0.669101715
C        4.788110370     -0.166844566     -1.434366560
H        5.167686701      0.819090959     -1.712855068
C        3.437878613     -0.463757504     -1.708695984
C        2.540891826      0.542678571     -2.288190204
C        2.615805071      1.962915096     -2.336476148
H        3.553435858      2.471766589     -2.092236078
C        1.498214101      2.776992452     -2.612061183
H        1.630316136      3.861149455     -2.560235697
C        0.185477861      2.227434221     -2.830715505
C       -1.131324030      2.805993722     -2.754709454
H       -1.245877923      3.893622447     -2.736512622
C       -2.290898342      2.016033612     -2.593202181
H       -3.237688229      2.546513949     -2.452549911
C       -2.252653329      0.595582368     -2.532920891
C       -0.991466682      0.052982128     -2.795186067
C       -0.588010398     -1.242757456     -2.426009561
C        0.832835747     -1.258257791     -2.350340043
C        1.300937482      0.027768359     -2.676522985
C        0.174328766      0.838503847     -2.929793735
Cs       0.002249475      0.232531257      0.620871154
O        1.687677335     -1.562846256      2.621974024
O       -1.136324794     -1.841662819      2.903396510
O        2.625515128      1.094591136      2.302092424
O       -2.883545958      0.087235436      1.795505429
O        0.944002444      3.144661949      1.290861187
O       -1.850724428      2.721195058      1.639320238
C        1.074328077     -2.503140517      3.470495742
C        2.923313032     -1.109650462      3.124366173
H        1.719154292     -3.396764292      3.590854367
H        3.651887598     -1.943091174      3.170889207
H        0.908991045     -2.065185127      4.474790844
H        2.793605576     -0.707937911      4.148796457
C       -0.243720992     -2.931842608      2.883050198
C        3.471877236     -0.033191047      2.226921326
H       -0.645107242     -3.771275364      3.486272523
H        4.492255115      0.227524156      2.571857336
H       -0.093040984     -3.293929802      1.848046074
H        3.555404266     -0.403678370      1.187785642
C       -2.406815088     -2.171292317      2.386344711
C        3.111226709      2.198394795      1.571682153
H       -2.337826681     -2.438521595      1.314633736
H        3.138637082      1.975040347      0.487403293
H       -2.831318713     -3.041295658      2.926890337
H        4.141475175      2.451374603      1.893046938
C       -3.335110502     -1.000569813      2.566398256
C        2.220879613      3.384702815      1.832582986
H       -3.373847683     -0.718390578      3.637281545
H        2.147598490      3.558681080      2.924354359
H       -4.352454040     -1.302700099      2.249584593
H        2.675145919      4.284610463      1.371866660
C       -3.677715583      1.235443787      1.975513403
C        0.028615977      4.174736957      1.578119479
H       -4.719772213      1.038306947      1.655890783
H        0.381801305      5.136594132      1.155830346
H       -3.692706905      1.524189367      3.045383674
H       -0.075914347      4.300434335      2.674109451
C       -3.127713585      2.369306200      1.152921053
C       -1.310023781      3.842283951      0.975053731
H       -3.822288495      3.229846912      1.233770777
H       -1.978858105      4.718920988      1.092700428
H       -3.073113458      2.076873039      0.086884806
H       -1.199609355      3.640028772     -0.108081818

89
[(Cs)(diglyme)2(C28H14)]
C       -2.740186391      2.408884543      0.880166589
C       -4.146824799      2.360086541      0.845594334
H       -4.666345979      1.820399404      1.641053038
C       -4.887693068      2.990826386     -0.142641090
H       -5.978880756      2.940531147     -0.120790930
C       -4.235587505      3.709343271     -1.150338858
H       -4.810407685      4.224221212     -1.922972451
C       -2.848994810      3.783829962     -1.147631277
H       -2.343082208      4.363235582     -1.923702315
C       -2.063960619      3.156460264     -0.165543650
C       -0.586629393      3.216202416     -0.229483420
C        0.287964797      3.488699281     -1.312084258
H       -0.102381987      3.881912793     -2.254365101
C        1.670596594      3.164049055     -1.265649409
H        2.254170715      3.333675330     -2.174248011
C        2.263094511      2.540668449     -0.138207598
C        3.546665560      1.818162319      0.009828001
C        4.596086676      2.027395763     -0.900487164
H        4.461802664      2.780393151     -1.680853428
C        5.794124378      1.328520763     -0.828171929
H        6.590697177      1.531435859     -1.546978319
C        5.974488134      0.376290011      0.180225386
H        6.915472703     -0.173357623      0.256787781
C        4.963160318      0.145207499      1.101292916
H        5.122188227     -0.584207803      1.898775244
C        3.738428906      0.839543309      1.066121190
C        2.678099289      0.562680667      2.044359201
C        2.435668185     -0.568076868      2.869283956
H        3.210791200     -1.330049949      2.993985728
C        1.185467386     -0.814480500      3.479114550
H        1.066141209     -1.739931164      4.049811694
C        0.048588066      0.046472266      3.270663228
C       -1.365050089     -0.184087329      3.419897002
H       -1.716276901     -1.047251578      3.992521074
C       -2.328434956      0.603875690      2.752349263
H       -3.374754485      0.300917010      2.851869697
C       -1.979539282      1.697410447      1.915330313
C       -0.616919165      2.013484027      1.930658275
C        0.038773952      2.733746259      0.914318630
C        1.419821998      2.403229750      0.958360534
C        1.616908908      1.475704354      1.999603455
C        0.354793804      1.220800723      2.583728464
Cs       0.108767852     -0.627053963     -0.209130682
O       -1.130445085     -0.499797449     -2.990661977
O       -3.487793435     -0.780732824     -1.355293854
O       -4.371654422     -3.091364008      0.352211731
O       -0.106151954     -3.691549745      0.528944537
O        2.375981498     -2.863826418     -0.545610396
O        2.103009717     -1.068044794     -2.716872181
C       -1.152721755     -1.535600135     -3.945643945
H       -1.933152450     -2.286781639     -3.729728335
H       -0.167781799     -2.020184390     -3.901644950
H       -1.313927172     -1.135920157     -4.965250247
C       -2.232744306      0.380112799     -3.039286623
H       -2.334130180      0.812918144     -4.054937830
H       -1.993118324      1.199817487     -2.344955907
C       -3.559786904     -0.229465477     -2.648055135
H       -4.311719027      0.584528926     -2.683709361
H       -3.883223333     -1.003066474     -3.374470291
C       -4.779026692     -1.066826497     -0.867759917
H       -5.321279138     -1.728954944     -1.572189936
H       -5.354100954     -0.124930606     -0.771911383
C       -4.732544143     -1.734804766      0.480627877
H       -4.028112909     -1.198877754      1.146356270
H       -5.744674030     -1.657262306      0.926828609
C       -4.691966229     -3.828746459      1.502642439
H       -4.173273338     -3.444275819      2.402987861
H       -4.378698627     -4.867642333      1.330120700
H       -5.781435708     -3.812617245      1.702188050
C       -1.162329079     -3.782792310      1.457762778
H       -1.284523877     -4.822000296      1.819761051
H       -2.078686436     -3.473517702      0.936943843
H       -0.994304158     -3.123844061      2.330817749
C        1.130244849     -4.089694142      1.074204726
H        1.044018513     -5.094772645      1.533543665
H        1.454924591     -3.380220199      1.860966378
C        2.152298016     -4.153652093     -0.028766527
H        3.092815713     -4.583343954      0.370756136
H        1.783767854     -4.826149695     -0.828725109
C        3.225386662     -2.882780190     -1.669546476
H        2.813233253     -3.562341364     -2.442080709
H        4.231510737     -3.254013977     -1.389966115
C        3.359522416     -1.496575391     -2.238363003
H        3.747769016     -0.797710625     -1.473201801
H        4.095812253     -1.532070317     -3.066015942
C        2.198941280      0.122515211     -3.467409301
H        2.665585529      0.932357301     -2.879836169
H        1.174998173      0.417227042     -3.732092143
H        2.791889838     -0.035761078     -4.389065756

43
[(Cs)(C28H14)]
Cs       0.041332571      0.435217365      1.573976566
C       -3.703405145     -2.497173412     -0.182201461
H       -3.354393762     -3.531296846     -0.136472654
C       -5.036718099     -2.216107093      0.080793579
H       -5.726000150     -3.023807875      0.334164357
C       -5.492096306     -0.896388997      0.002575177
H       -6.541555205     -0.664604954      0.196572216
C       -4.613045198      0.119228862     -0.340486943
H       -4.983152605      1.143562486     -0.421908532
C       -3.255080290     -0.128196042     -0.616083530
C       -2.783763146     -1.494426987     -0.529788128
C       -1.356133663     -1.817904469     -0.742927479
C       -0.593466879     -2.903401679     -0.249393484
H       -1.090071808     -3.753903004      0.223949401
C        0.826716270     -2.879213621     -0.228128505
H        1.337431021     -3.712431496      0.260794497
C        1.566645587     -1.768285747     -0.699793612
C        2.974853936     -1.395892737     -0.442273882
C        3.915264095     -2.366057012     -0.059735102
H        3.599819471     -3.411147301     -0.022167557
C        5.228455558     -2.039768217      0.248069628
H        5.934830501     -2.823116729      0.529630960
C        5.641715530     -0.705653054      0.179581028
H        6.675391146     -0.438337708      0.408827175
C        4.741527827      0.278944762     -0.197304232
H        5.079551017      1.315106695     -0.268696878
C        3.402530857     -0.014563230     -0.517411070
C        2.451968116      1.049005740     -0.868191032
C        2.474176029      2.431413125     -0.548084841
H        3.390081948      2.888026839     -0.161974097
C        1.322535269      3.242692238     -0.604344414
H        1.403319613      4.279401057     -0.266879794
C        0.032949013      2.708856567     -0.952130614
C       -1.282374339      3.196961207     -0.636510756
H       -1.406826647      4.228499839     -0.296466704
C       -2.407252014      2.347023285     -0.612942967
H       -3.348132526      2.770372816     -0.250068741
C       -2.329776304      0.967398296     -0.935293432
C       -1.077313358      0.546650168     -1.412877152
C       -0.615645493     -0.785441893     -1.320738307
C        0.809218434     -0.761328778     -1.300225080
C        1.228454731      0.585698682     -1.380783577
C        0.061984257      1.390853184     -1.422521512

42
[(C28H14)-anion]
C        3.334330705     -0.153339122      0.029017457
C        4.689161244     -0.382096040      0.340546659
H        5.032143987     -1.416887429      0.416736460
C        5.594137146      0.650282949      0.536635734
H        6.637458646      0.422087048      0.770069356
C        5.170138652      1.978168471      0.424615351
H        5.876409098      2.799939540      0.565919360
C        3.839852772      2.244529478      0.125274149
H        3.508704292      3.282023628      0.032511380
C        2.892209643      1.228580009     -0.075815661
C        1.474572180      1.559151964     -0.337371630
C        0.728580674      2.731841087     -0.056677534
H        1.236830227      3.640199811      0.279034461
C       -0.690969863      2.739448252     -0.050994758
H       -1.186490422      3.653512592      0.288547460
C       -1.451403588      1.574454309     -0.325624677
C       -2.870327028      1.258370718     -0.052478644
C       -3.805083407      2.283821032      0.160743606
H       -3.463284995      3.318089910      0.070621804
C       -5.135980196      2.031233522      0.469186374
H       -5.831542366      2.860469819      0.619733093
C       -5.574408005      0.707774176      0.578122016
H       -6.618888849      0.490526156      0.817262062
C       -4.682154260     -0.333738245      0.372017293
H       -5.036118450     -1.364929669      0.446935137
C       -3.326888832     -0.118971061      0.051919881
C       -2.399397092     -1.238502644     -0.132363056
C       -2.459713428     -2.586836481      0.312864774
H       -3.395331479     -2.988112861      0.715576614
C       -1.325763097     -3.421115693      0.367829566
H       -1.442352393     -4.416906695      0.806621725
C       -0.011469993     -2.949381689      0.018059655
C        1.299515172     -3.433685794      0.362507617
H        1.407650470     -4.429441036      0.803366957
C        2.441696407     -2.611091289      0.301092832
H        3.374761560     -3.021637254      0.700118398
C        2.393569628     -1.263153032     -0.146587908
C        1.146532853     -0.870714195     -0.643023077
C        0.714963500      0.465654869     -0.730713591
C       -0.706221401      0.473232707     -0.725321762
C       -1.151188219     -0.858548611     -0.635418637
C       -0.006391301     -1.681859675     -0.557978082

94
(NMe4)2(C20H10)2
C       -3.181040101     -2.852291173     -0.854254354
C       -4.421912011     -3.206555350     -0.365474437
C       -5.082707338     -2.449041601      0.686303906
C       -6.472557293     -2.286644286      0.957150107
H       -7.185937666     -3.001439652      0.532358538
C       -6.988640556     -1.183117780      1.654760029
H       -8.073041088     -1.087445684      1.759627153
C       -6.126144913     -0.139194401      2.124089587
C       -6.426164288      1.235543949      2.474271369
C       -5.461463183      2.230650799      2.469691161
C       -4.081439643      1.970286661      2.110958346
C       -3.085523499      2.846882123      1.587119071
H       -3.215108200      3.931038681      1.658570646
C       -1.982485420      2.344935214      0.867832683
H       -1.297951880      3.064228759      0.407955860
C       -1.763189050      0.958578418      0.650318470
C       -0.778121353      0.257985814     -0.283631335
H       -0.426220868      0.969977157     -1.050182885
C       -1.434254720     -0.947112703     -0.975387476
H       -1.006803140     -1.267759742     -1.930086343
C       -2.407275236     -1.709864922     -0.344157261
C       -2.924343083     -1.227936972      0.893948919
C       -4.237081901     -1.516296482      1.294957541
C       -4.764757633     -0.395711282      1.999946750
C       -3.782965259      0.612730689      1.993711422
C       -2.652323651      0.111220619      1.296094188
C        5.193939097     -1.950664321     -2.444171664
C        6.135476235     -0.932923247     -2.472723818
C        5.836300878      0.417065968     -2.031499658
C        6.703911979      1.439218217     -1.530644063
H        7.782395629      1.379336130     -1.701632826
C        6.205921878      2.462270632     -0.701941823
H        6.930511425      3.146214131     -0.246217559
C        4.831217241      2.575251308     -0.349099229
C        4.206033515      3.236351910      0.791258362
C        2.963866387      2.874103798      1.264401074
C        2.146611056      1.805436580      0.668717436
C        1.157911085      1.033489640      1.246857027
H        0.770555065      1.273348544      2.240657663
C        0.523428077     -0.161955351      0.516249031
H        0.175613221     -0.894853449      1.264605538
C        1.522682317     -0.824675865     -0.432814671
C        1.769766506     -2.195796012     -0.700512145
H        1.107555923     -2.946466843     -0.257795911
C        2.868182248     -2.653080934     -1.465053045
H        3.004408854     -3.731730296     -1.591268728
C        3.831909205     -1.739661857     -1.988241522
C        3.519685018     -0.394815131     -1.794024733
C        4.479268754      0.632446775     -1.803213173
C        3.964262774      1.698375282     -1.007941235
C        2.663327861      1.379938950     -0.593706546
C        2.400601810      0.060251728     -1.047270483
H        7.161125655     -1.187161444     -2.759328029
H        5.519909768     -2.961661670     -2.710068996
H        4.764091371      4.006483892      1.335268888
H        2.596093336      3.366788779      2.171109575
H       -5.779501337      3.259881677      2.665094017
H       -7.463221159      1.521383031      2.677867173
H       -2.785617717     -3.412289028     -1.708595653
H       -4.951968261     -4.036399730     -0.846056621
N        5.126093986     -1.261112575      2.102202149
C        3.825865137     -0.522278597      2.179631793
C        6.022130275     -0.553835889      1.141542466
C        5.761297700     -1.305785337      3.441110196
C        4.871510613     -2.643658058      1.611491039
H        3.175502216     -1.029949158      2.901743095
H        3.356298875     -0.526278262      1.189185956
H        4.020452020      0.512813166      2.484420087
H        6.982216130     -1.082748712      1.098201343
H        5.548600182     -0.547508430      0.153418446
H        6.159388143      0.480766008      1.476212821
H        6.712463071     -1.848621413      3.372121731
H        5.087676354     -1.815616254      4.141054868
H        5.941716170     -0.278764013      3.780812005
H        5.830937295     -3.167642245      1.517023717
H        4.227357595     -3.160121968      2.333967731
H        4.364161945     -2.586755095      0.636805566
N       -4.995939976      0.915834906     -2.336633371
C       -5.950802711      1.699332296     -3.157048578
C       -3.678495700      0.820330488     -3.030597760
C       -4.800106570      1.584895682     -1.015723089
C       -5.532200294     -0.456615943     -2.109365191
H       -6.916583798      1.738540205     -2.638393186
H       -6.070074690      1.214268451     -4.133911104
H       -5.558583210      2.715053492     -3.289095773
H       -2.981480188      0.245612252     -2.388721175
H       -3.826041809      0.314160749     -3.993297552
H       -3.294689735      1.835442022     -3.191505820
H       -4.069560915      1.005857256     -0.438658939
H       -5.758696889      1.618589476     -0.483344275
H       -4.411820393      2.595500497     -1.185888505
H       -4.781748941     -1.048893699     -1.570748977
H       -6.444209157     -0.387702680     -1.503488822
H       -5.744166223     -0.915686963     -3.083481843

94
(PMe4)2(C20H10)2
C       -3.043286269     -1.862385707      2.409022742
C       -4.283743781     -1.510535427      2.903665213
C       -4.912669595     -0.237626836      2.591955392
C       -6.292314738      0.118299445      2.566952297
H       -7.017821254     -0.520639240      3.082235537
C       -6.784722894      1.196173615      1.816561552
H       -7.864929365      1.363355317      1.783404933
C       -5.911899592      1.986633286      1.000628613
C       -6.213883519      2.806148791     -0.156155107
C       -5.265413419      3.104634057     -1.119879234
C       -3.900679650      2.623752594     -1.037610392
C       -2.948737224      2.384968463     -2.071317436
H       -3.097394808      2.817270041     -3.065354476
C       -1.860329458      1.509891184     -1.871787527
H       -1.204805501      1.303625830     -2.723700051
C       -1.615399029      0.843280943     -0.642794542
C       -0.623373429     -0.269762650     -0.306663325
H       -0.289135883     -0.762534198     -1.237353181
C       -1.258535008     -1.322107525      0.616929364
H       -0.813010682     -2.321733916      0.611716545
C       -2.246075595     -0.990781276      1.534422038
C       -2.752335688      0.340281918      1.507363942
C       -4.048226547      0.652216266      1.944832337
C       -4.553865946      1.735281683      1.166963676
C       -3.585112802      2.044423239      0.191489649
C       -2.477537519      1.180550044      0.389916249
C        5.310281220     -3.057404765      1.114694684
C        6.235905934     -2.804564688      0.115484115
C        5.913880219     -2.023103239     -1.062118093
C        6.775417332     -1.274428213     -1.925733521
H        7.853709393     -1.456013414     -1.915891516
C        6.277181776     -0.211271355     -2.694046421
H        6.997565609      0.402977254     -3.245285587
C        4.903028370      0.166266670     -2.690960466
C        4.297249857      1.450761408     -3.004259426
C        3.082113585      1.838825767     -2.481931354
C        2.287183466      0.998697642     -1.576131950
C        1.342301542      1.374701945     -0.630022915
H        0.922046139      2.385217379     -0.629507559
C        0.694975737      0.349542089      0.314121455
H        0.366678449      0.860475906      1.236275608
C        1.676303779     -0.768669604      0.660035995
C        1.930606216     -1.420317332      1.895781754
H        1.283897689     -1.200226334      2.751774240
C        3.016768014     -2.298049771      2.095842376
H        3.177792747     -2.713401112      3.095168293
C        3.949487189     -2.562029527      1.051801324
C        3.612765712     -2.013670996     -0.186147887
C        4.555196838     -1.754891668     -1.200743952
C        4.041370154     -0.692485590     -2.001743165
C        2.763168301     -0.343552926     -1.535987871
C        2.511096386     -1.141669813     -0.384010927
H        7.267059794     -3.138842912      0.268069241
H        5.649990196     -3.580370982      2.014561883
H        4.850467376      2.168600194     -3.619921905
H        2.727395249      2.852005746     -2.701397593
H       -5.588794043      3.649517144     -2.012645136
H       -7.245214863      3.131551738     -0.325701449
H       -2.665673531     -2.866673814      2.632678339
H       -4.831962362     -2.248924127      3.499823327
P        4.745241667      2.119283517      1.761101687
C        3.813906840      3.260175778      0.733900596
C        5.314131241      0.742814115      0.767431115
C        6.160085804      2.973665376      2.510481689
C        3.675767367      1.508192803      3.079532663
H        3.487574309      4.128195666      1.323753039
H        2.936627808      2.692807745      0.343318224
H        4.432660593      3.580228601     -0.115903446
H        5.812120771     -0.011980072      1.392417629
H        4.426715670      0.288577743      0.300319835
H        5.990827916      1.088887781     -0.027264449
H        6.740733102      2.266018886      3.119650444
H        5.806994057      3.798580931      3.145449378
H        6.803248333      3.377162232      1.715410710
H        4.250219293      0.856432306      3.752283247
H        3.252358023      2.351966733      3.642217814
H        2.871667456      0.915414226      2.613928598
P       -4.679155780     -2.295539179     -1.604156665
C       -5.659899666     -2.732422293     -3.067484846
C       -2.937142669     -2.571647559     -1.937788148
C       -4.948990684     -0.579164384     -1.172988061
C       -5.206014567     -3.336995348     -0.225864764
H       -6.727963421     -2.571740430     -2.862072869
H       -5.491664398     -3.785900139     -3.332739291
H       -5.354562930     -2.093960404     -3.908847042
H       -2.375532870     -2.247713565     -1.028280598
H       -2.751345107     -3.632164733     -2.159554330
H       -2.625913672     -1.943791801     -2.784872986
H       -4.397447869     -0.384926635     -0.239374129
H       -6.017456940     -0.381943116     -1.007655841
H       -4.547640878      0.082814273     -1.955487530
H       -4.648548112     -3.019711297      0.672401724
H       -6.280889683     -3.189727113     -0.048190379
H       -5.004514985     -4.394485236     -0.447155740

118
(NMe4)2(C28H14)2
C        2.841359434     -3.236933771     -0.402719401
C        4.154128414     -3.412179594     -0.978913690
C        4.908976785     -2.251562247     -1.486954714
C        6.312358431     -2.074915384     -1.592768365
H        6.974210527     -2.942964166     -1.516950465
C        6.922472071     -0.808253674     -1.672242189
H        8.014190554     -0.764967316     -1.670609710
C        6.145171507      0.384140119     -1.621334097
C        6.555864886      1.767007567     -1.322117818
C        5.599392859      2.741753186     -0.843617683
C        4.187194792      2.376599314     -0.639682382
C        3.195582713      2.967466944      0.186855340
H        3.362129041      3.945086920      0.646377272
C        2.016372846      2.264858092      0.530685302
H        1.328748798      2.734562565      1.240793722
C        1.735588717      0.960325011      0.063452487
C        0.655794658     -0.028740838      0.488066475
H        0.260921895      0.250234906      1.479676479
C        1.215333012     -1.457545772      0.549840922
H        0.720106589     -2.147440118      1.238256474
C        2.190061912     -1.899216660     -0.327090406
C        2.820427121     -0.927317308     -1.152758897
C        4.147981601     -1.085650709     -1.597356062
C        4.774066905      0.192436169     -1.650592015
C        3.841124137      1.142663568     -1.173517693
C        2.648422724      0.451148678     -0.853868293
C       -5.532817655     -2.694989247      0.834088328
C       -6.490290345     -1.716143249      1.302378711
C       -6.079381468     -0.331823205      1.594855716
C       -6.855185623      0.861858709      1.636900876
H       -7.946979624      0.820074375      1.631440087
C       -6.242853352      2.127434284      1.554991341
H       -6.903152704      2.996103714      1.473148730
C       -4.838745306      2.301677892      1.454461469
C       -4.079060582      3.459474764      0.946970666
C       -2.763718304      3.279883149      0.377898970
C       -2.114792515      1.940572838      0.309114979
C       -1.136973246      1.493976000     -0.561727536
H       -0.637628821      2.180305707     -1.250719987
C       -0.581330029      0.063788844     -0.494285557
H       -0.186348593     -0.218940374     -1.484834732
C       -1.663527852     -0.922130250     -0.067913029
C       -1.944059229     -2.228909829     -0.529319638
H       -1.254615203     -2.702742829     -1.234852377
C       -3.124988665     -2.928933977     -0.185735873
H       -3.290588015     -3.908919693     -0.640610566
C       -4.119339245     -2.332591507      0.633618539
C       -3.774231194     -1.095746110      1.161418404
C       -4.708136354     -0.141784035      1.628795437
C       -4.080032181      1.135108069      1.572393223
C       -2.750661719      0.972777859      1.135135460
C       -2.579287005     -0.407206865      0.843278038
C       -2.108685817      4.406134958     -0.144797660
N       -4.625076636      0.722491489     -2.827416371
C       -5.171107115      1.361624535     -1.594212265
C       -4.282671601     -0.697236995     -2.519945484
C       -5.634620934      0.775875411     -3.912079463
C       -3.387618616      1.448375424     -3.236477730
H       -5.383168532      2.416438085     -1.805278370
H       -4.416334382      1.284737799     -0.804167204
H       -6.082334534      0.835576313     -1.284425072
H       -3.910842350     -1.175464148     -3.434878938
H       -3.507208291     -0.715091803     -1.742030610
H       -5.181472110     -1.208993770     -2.155738145
H       -5.216077787      0.318217173     -4.816988525
H       -5.894018077      1.823641346     -4.108308877
H       -6.527741377      0.224436869     -3.593240570
H       -2.966504926      0.954971369     -4.121790716
H       -3.652729916      2.487140491     -3.469859505
H       -2.668890114      1.423061034     -2.394882744
N        4.709702535     -0.697986305      2.804794373
C        5.732668391     -0.750934857      3.876959867
C        3.492967321     -1.458262696      3.213129149
C        4.334322678      0.719794431      2.528759547
C        5.255000802     -1.301526172      1.553483206
H        6.609545323     -0.173240743      3.559515214
H        6.017449193     -1.796381550      4.048657156
H        5.314922896     -0.321442043      4.795966292
H        2.762804269     -1.428115129      2.381766581
H        3.782134754     -2.496414884      3.418885947
H        3.073984509     -0.993704074      4.114954611
H        3.549518500      0.737222647      1.759971644
H        5.217910994      1.256849716      2.163826724
H        3.964419647      1.172547386      3.457393705
H        4.488447626     -1.228151077      0.774517543
H        6.150144775     -0.749136784      1.242784002
H        5.493575768     -2.354874462      1.742398373
C       -2.687066805      5.669249242     -0.139861362
C       -4.634421068      4.751080023      0.939691129
C       -3.961362889      5.841656879      0.406010348
H       -1.101579046      4.274785601     -0.547151816
H       -2.140593406      6.522422415     -0.547767665
H       -4.423174393      6.831452782      0.427800411
H       -5.622302907      4.896668679      1.383057635
C       -5.999275243     -3.987207274      0.531583396
C       -7.331354620     -4.342542071      0.675070142
C       -8.256793365     -3.396893161      1.130020428
C       -7.834176591     -2.111844038      1.431643480
H       -5.278170772     -4.733238432      0.190378927
H       -7.653055856     -5.359971629      0.442366658
H       -9.306550151     -3.670198449      1.256645728
H       -8.558286634     -1.381778098      1.799655008
C        2.191317912     -4.365979805      0.120404008
C        2.772293200     -5.627778638      0.109270676
C        4.044080250     -5.796043718     -0.443758026
C        4.712179915     -4.702607960     -0.977883022
H        1.185965348     -4.237829000      0.528141753
H        2.229615332     -6.483273010      0.517385321
H        4.507962722     -6.784706087     -0.470285760
H        5.697913998     -4.845147763     -1.426994524
C        6.065753617      4.032551815     -0.535009556
C        7.396968765      4.390049460     -0.681281593
C        8.321560831      3.448177868     -1.145685656
C        7.898932569      2.164751262     -1.454025174
H        9.370609141      3.723252857     -1.274452595
H        8.622270909      1.437657076     -1.829339816
H        5.345345226      4.775633794     -0.186008100
H        7.718567731      5.406318986     -0.443473748

118
(PMe4)2(C28H14)2
C        2.804319691     -3.251102055     -0.418317235
C        4.102548232     -3.433415864     -1.027137603
C        4.847858041     -2.280572157     -1.564969756
C        6.245909110     -2.110226006     -1.733738774
H        6.907286660     -2.980633696     -1.684855790
C        6.857734179     -0.845966362     -1.841542639
H        7.948761746     -0.808439754     -1.887706130
C        6.090122476      0.350981130     -1.758417956
C        6.514182512      1.733230712     -1.473549397
C        5.576602493      2.714529265     -0.969038861
C        4.168470917      2.358982470     -0.721862142
C        3.196861986      2.961741639      0.119342457
H        3.373385806      3.945611521      0.561914225
C        2.025598308      2.262838321      0.504138001
H        1.352775365      2.746505698      1.219574587
C        1.730224895      0.953114349      0.060712262
C        0.647766921     -0.026943975      0.500815579
H        0.269852623      0.251186946      1.499515193
C        1.189166016     -1.464435620      0.548463112
H        0.681949807     -2.152621786      1.230021553
C        2.156385776     -1.912613341     -0.334381508
C        2.779060681     -0.945079921     -1.166561183
C        4.090463512     -1.111005031     -1.648721248
C        4.718724396      0.164328874     -1.731275875
C        3.805194933      1.119514436     -1.229956845
C        2.621220139      0.434586307     -0.870397822
C       -5.533413110     -2.694120350      0.921759836
C       -6.485642131     -1.720862612      1.413445439
C       -6.075096626     -0.337018353      1.709949279
C       -6.851839332      0.854666877      1.781279073
H       -7.943369087      0.810013949      1.802615236
C       -6.245632462      2.123318851      1.694575155
H       -6.911057002      2.990000760      1.635389197
C       -4.845359197      2.303219581      1.560222484
C       -4.095154218      3.465390701      1.049095719
C       -2.786320133      3.295451950      0.459666513
C       -2.132553337      1.959876975      0.370205088
C       -1.151379777      1.523695603     -0.503263877
H       -0.638055449      2.221246019     -1.170784371
C       -0.603821777      0.088339338     -0.463087435
H       -0.220069530     -0.181330456     -1.462200921
C       -1.684412635     -0.900504052     -0.039070163
C       -1.964438891     -2.208946550     -0.495526545
H       -1.278642873     -2.684033672     -1.204259167
C       -3.136621547     -2.917897004     -0.132174580
H       -3.300366733     -3.899967756     -0.583651777
C       -4.124413957     -2.327085107      0.698374355
C       -3.777072216     -1.088641893      1.219935139
C       -4.704467743     -0.142074545      1.712149784
C       -4.082923974      1.137299854      1.650046304
C       -2.762526861      0.982647979      1.185628915
C       -2.591823664     -0.394137697      0.882798749
C       -2.141362562      4.430114772     -0.057688348
P       -4.544551371      0.668657646     -3.043486673
C       -5.235611710      1.282649368     -1.507806478
C       -4.273065635     -1.106190943     -2.925010345
C       -5.704148906      0.985129770     -4.402657291
C       -2.992999351      1.515271752     -3.374956378
H       -5.402432447      2.366623258     -1.577844161
H       -4.507348490      1.092978320     -0.703321225
H       -6.175671978      0.767675743     -1.264864812
H       -3.853310577     -1.482328771     -3.868874168
H       -3.574499883     -1.315807798     -2.095837521
H       -5.229013833     -1.606985518     -2.714939574
H       -5.280050966      0.621722665     -5.349549858
H       -5.893507069      2.065227566     -4.481142203
H       -6.652713955      0.465088414     -4.205900404
H       -2.501025479      1.079339619     -4.255806964
H       -3.193086245      2.582961700     -3.545698244
H       -2.348922928      1.414965227     -2.472814806
P        4.730707209     -0.615149182      2.991202694
C        5.856934253     -0.886673301      4.388172092
C        3.217527869     -1.548354375      3.252003607
C        4.360056383      1.142320319      2.881940075
C        5.526712594     -1.158203708      1.477728793
H        6.781770336     -0.311938960      4.235484975
H        6.102783367     -1.955781715      4.460263988
H        5.377288157     -0.561622355      5.322418268
H        2.562436463     -1.410937938      2.360053434
H        3.458601714     -2.616517044      3.351080973
H        2.707220663     -1.192084253      4.158161108
H        3.660687493      1.312079161      2.044447416
H        5.287180194      1.700323150      2.688486556
H        3.902612696      1.486766519      3.820300884
H        4.834825135     -0.998330809      0.635788439
H        6.444041745     -0.580099030      1.299281940
H        5.759471712     -2.230242965      1.541236850
C       -2.720750135      5.692406380     -0.026861806
C       -4.651894061      4.756401728      1.066214343
C       -3.987379417      5.855498128      0.539354257
H       -1.139787262      4.306132792     -0.476158416
H       -2.180194314      6.552212419     -0.428814363
H       -4.450105035      6.844224090      0.581862756
H       -5.633815884      4.894443446      1.524864118
C       -6.002537030     -3.984506921      0.615933336
C       -7.331593983     -4.344013220      0.777084137
C       -8.251697727     -3.403972351      1.253752807
C       -7.826477648     -2.120698436      1.559686259
H       -5.285586788     -4.726111427      0.256560731
H       -7.654777674     -5.360276665      0.541142027
H       -9.299363763     -3.679699854      1.392310292
H       -8.546391058     -1.394305487      1.943006019
C        2.164750520     -4.376886296      0.124729585
C        2.739648264     -5.641435896      0.100928535
C        3.995852998     -5.816316749     -0.484594425
C        4.654677776     -4.726442718     -1.037122136
H        1.170850864     -4.244127396      0.558469206
H        2.203237990     -6.494033014      0.523267165
H        4.454585470     -6.807101901     -0.522027662
H        5.628405281     -4.873792107     -1.510153377
C        6.059846933      4.002401839     -0.674543786
C        7.388778432      4.351906090     -0.857241883
C        8.294655307      3.404098304     -1.345586624
C        7.855467213      2.123218074     -1.641669624
H        9.341893830      3.672002088     -1.501514231
H        8.564164940      1.390799525     -2.034338683
H        5.354108618      4.749846051     -0.305256546
H        7.722786787      5.366454687     -0.629124279

47
(PMe4)(C20H10)
C       -0.683501235     -3.180425229      1.052901163
C       -1.888852753     -2.897042632      0.431033562
C       -2.412107807     -1.541428272      0.294337025
C       -3.311704629     -0.962694878     -0.641774196
H       -3.946213200     -1.608100724     -1.257190796
C       -3.346599962      0.433250927     -0.895450559
H       -4.010919684      0.793147440     -1.686503549
C       -2.471465522      1.351078592     -0.228208258
C       -2.051048478      2.708770062     -0.553149169
C       -0.895339068      3.287823424     -0.026671875
C       -0.024319179      2.592129692      0.884358771
C        1.358498791      2.765749441      1.219745778
H        1.854904651      3.717346022      1.000117678
C        2.146619564      1.728366852      1.742826197
H        3.209148024      1.927863381      1.912033703
C        1.624141721      0.389387724      1.972977426
C        2.263552728     -0.889852934      2.115811503
H        3.340791177     -0.942338993      2.301298194
C        1.555510534     -2.112423841      1.940487458
H        2.131104307     -3.043055188      1.974964667
C        0.168616789     -2.149374083      1.635832768
C       -0.466401852     -0.901738367      1.677138556
C       -1.682045316     -0.614445173      1.046103963
C       -1.719291408      0.784043090      0.793948425
C       -0.545648591      1.361040503      1.308699703
C        0.243381222      0.319130623      1.827943902
H       -2.427082672     -3.727049889     -0.038416330
H       -0.337197271     -4.219294273      1.043627999
H       -2.622057114      3.283678101     -1.288697042
H       -0.621803016      4.288053016     -0.379190923
P        1.568998908     -0.363953086     -2.277680310
C        1.729132143      1.380570639     -1.871810940
C       -0.055235960     -0.979018070     -1.840474332
C        1.814930550     -0.572720598     -4.064305956
C        2.828977864     -1.309132332     -1.400554653
H        2.639976823      1.784619486     -2.336397964
H        1.789231025      1.490717499     -0.774993039
H        0.842335842      1.921995807     -2.231842625
H       -0.160428749     -2.016405060     -2.188074478
H       -0.176685755     -0.965852075     -0.745556151
H       -0.844880796     -0.351895353     -2.279815419
H        1.711652290     -1.634808430     -4.328183018
H        2.816771425     -0.222252500     -4.350294224
H        1.057178658      0.009609068     -4.607825746
H        2.749552991     -2.370051392     -1.676902185
H        3.828023221     -0.930604124     -1.660224683
H        2.655524366     -1.204630974     -0.312542501

47
(NMe4)(C20H10)
C       -2.351576964     -2.126536275      1.126948582
C       -3.111839213     -0.979988166      0.957473148
C       -2.536039701      0.355884855      0.959898687
C       -2.973717970      1.573416808      0.368701995
H       -4.014666803      1.677961318      0.046350427
C       -2.085454678      2.636580407      0.081822891
H       -2.483560581      3.511575096     -0.440113458
C       -0.675393852      2.552896813      0.359008632
C        0.456693822      3.301325567     -0.159507277
C        1.772247866      2.819053382     -0.096181449
C        2.100965513      1.555966450      0.491769396
C        3.222965777      0.670928581      0.302439233
H        4.153773590      1.062873560     -0.121410419
C        3.151017614     -0.699715648      0.551127090
H        4.027786686     -1.310403404      0.314840323
C        1.927721584     -1.352908579      1.008864677
C        1.481608033     -2.709329140      0.933133995
H        2.192816824     -3.503190380      0.686281369
C        0.108869316     -3.063002612      1.077327285
H       -0.166795929     -4.111428349      0.927037592
C       -0.902906813     -2.092893466      1.316336569
C       -0.427377087     -0.796756171      1.541758077
C       -1.196008774      0.361389311      1.372940280
C       -0.304911208      1.427687304      1.085563596
C        1.017172393      0.937156816      1.135144099
C        0.943153838     -0.441748010      1.385674893
H       -4.179026967     -1.102467503      0.744017269
H       -2.857570326     -3.093564804      1.041334863
H        0.280416800      4.244664141     -0.684773718
H        2.555467988      3.411167064     -0.581217571
N       -0.062906964     -0.717258074     -2.727215912
C        1.089822166      0.114368797     -2.271073151
C       -1.232537807     -0.457535387     -1.835883051
C       -0.412150113     -0.367547004     -4.125441686
C        0.307412804     -2.157242946     -2.631777218
H        1.909402739      0.000714878     -2.991879996
H        1.406863314     -0.237322659     -1.282780225
H        0.773458704      1.162763298     -2.197115340
H       -2.074137563     -1.074863867     -2.171983377
H       -0.951833657     -0.729774678     -0.812354384
H       -1.488872250      0.609039658     -1.870211392
H       -1.279488572     -0.961976476     -4.438157777
H        0.444557846     -0.581165138     -4.776661538
H       -0.657107599      0.700509382     -4.170180532
H       -0.538471091     -2.761722256     -2.982753602
H        1.187661005     -2.338030475     -3.261597708
H        0.532054204     -2.395077640     -1.580398133

59
(NMe4)(C28H14)
C       -3.315801815      0.137199826      0.382232380
C       -2.873872874      1.341150274     -0.300959107
C       -1.469718647      1.801671645     -0.208267567
C       -0.702787094      2.607850545     -1.087027240
H       -1.189296197      3.161166573     -1.895014472
C        0.716911762      2.641372598     -1.036451530
H        1.232984771      3.217226309     -1.809295798
C        1.457662542      1.876237794     -0.098045682
C        2.889581962      1.502755944     -0.074736745
C        3.352126833      0.344893356      0.670337067
C        2.412479072     -0.490099525      1.429660628
C        2.495625512     -1.850865990      1.832085015
H        3.456057681     -2.373799116      1.796679907
C        1.361230054     -2.611646953      2.184368026
H        1.504449701     -3.671677395      2.412285104
C        0.028334942     -2.067957417      2.131684803
C       -1.261825375     -2.705771800      2.048338778
H       -1.353800201     -3.772776435      2.271337354
C       -2.408222021     -2.023003596      1.582033688
H       -3.323011739     -2.610269649      1.456673323
C       -2.383010392     -0.655843619      1.196282542
C       -1.162470464     -0.013490882      1.439919103
C       -0.733186155      1.150649845      0.775033642
C        0.686747328      1.194572976      0.834944215
C        1.133694907      0.066577099      1.552364523
C       -0.007655718     -0.695205945      1.889714296
C        4.720864463      0.021275537      0.596869221
N        0.031836736     -1.963966651     -2.167033376
C        1.264704048     -1.451778027     -1.496877232
C       -1.054639645     -0.949426711     -2.029948565
C        0.311936813     -2.213762012     -3.602238178
C       -0.397444247     -3.228213899     -1.503383661
H        2.061186016     -2.197534046     -1.605536030
H        1.047496869     -1.287402971     -0.434975036
H        1.554787736     -0.502126402     -1.962247301
H       -1.939698672     -1.303555072     -2.572642610
H       -1.285504705     -0.837008141     -0.964274363
H       -0.704110208      0.009930215     -2.430475338
H       -0.597368983     -2.589615606     -4.087449865
H        1.116139031     -2.955171938     -3.685648133
H        0.623252950     -1.272728926     -4.071543150
H       -1.301978934     -3.597016616     -2.003236199
H        0.411346913     -3.964316980     -1.590954777
H       -0.611630762     -3.020965167     -0.444276332
C        5.619097887      0.765849614     -0.151783941
C        3.831119533      2.232109648     -0.819839498
C        5.173462406      1.882446508     -0.866035817
H        5.081492475     -0.838827439      1.165648646
H        6.674668259      0.485518571     -0.172216163
H        5.875852209      2.482751228     -1.447918258
H        3.488984041      3.113604249     -1.367210460
C       -4.649340320     -0.273041935      0.193201506
C       -5.534455954      0.430587802     -0.609507591
C       -5.109958024      1.591584140     -1.262750693
C       -3.801380609      2.026561773     -1.103295982
H       -4.994948835     -1.168983529      0.713993054
H       -6.564200552      0.083047808     -0.718947591
H       -5.803666329      2.159799227     -1.885857529
H       -3.477041639      2.942107227     -1.603557769

59
(PMe4)(C28H14)
C       -3.329749163      0.195215057      0.417958238
C       -2.883000336      1.408970352     -0.246889862
C       -1.471841348      1.850592374     -0.167681462
C       -0.700324772      2.671791393     -1.029967716
H       -1.184246378      3.247019259     -1.824201250
C        0.719995305      2.704365477     -0.973635649
H        1.237593353      3.299397647     -1.730851492
C        1.459170728      1.922229829     -0.047300555
C        2.893732478      1.557703445     -0.005982178
C        3.354622742      0.391062427      0.728892056
C        2.409233017     -0.467668915      1.455911905
C        2.490462268     -1.832879518      1.847684387
H        3.453030481     -2.352810546      1.825632569
C        1.352750197     -2.600541601      2.177815490
H        1.498457286     -3.660837635      2.403557259
C        0.017948735     -2.060297705      2.118065163
C       -1.276288508     -2.691303538      2.031038979
H       -1.376867702     -3.757261359      2.256415005
C       -2.422627594     -1.998294575      1.574231852
H       -3.342417648     -2.579645851      1.456589294
C       -2.393024357     -0.627727081      1.199603237
C       -1.166958450      0.001250693      1.441079792
C       -0.735285327      1.174305811      0.796200573
C        0.682776005      1.216549726      0.861132784
C        1.125806177      0.077877630      1.561789529
C       -0.015696888     -0.688142829      1.882564948
C        4.727080066      0.082020377      0.675464205
P        0.047249237     -2.094855468     -2.282544017
C        1.559629689     -1.405281695     -1.606895921
C       -1.288756453     -0.898189388     -2.178425622
C        0.321091091     -2.538044657     -4.020444984
C       -0.408912653     -3.576547112     -1.359422376
H        2.389563219     -2.109857586     -1.756737303
H        1.423332134     -1.235868540     -0.526583173
H        1.785322613     -0.443909300     -2.089772086
H       -2.152607631     -1.244241664     -2.763096180
H       -1.581881343     -0.804240991     -1.121342409
H       -0.949184769      0.084909742     -2.536355134
H       -0.598374742     -2.963294562     -4.447108007
H        1.132873567     -3.275754763     -4.093289874
H        0.599575366     -1.636791169     -4.585301268
H       -1.282323961     -4.050793033     -1.829566477
H        0.435407577     -4.279984760     -1.343526591
H       -0.665460313     -3.279371668     -0.325794890
C        5.632436187      0.848801686     -0.042186263
C        3.842437814      2.308710238     -0.719445315
C        5.189186970      1.973219167     -0.745202208
H        5.085005144     -0.784622320      1.236215975
H        6.691035330      0.579266055     -0.046145986
H        5.896455460      2.591264463     -1.302109769
H        3.501572639      3.196133170     -1.257996536
C       -4.672524861     -0.190797545      0.246810302
C       -5.563134399      0.544598734     -0.520967344
C       -5.134087966      1.713729387     -1.156327470
C       -3.815829920      2.125394725     -1.014364580
H       -5.020837591     -1.093174228      0.754788921
H       -6.600303557      0.215262404     -0.615867550
H       -5.831342957      2.307088618     -1.751468749
H       -3.486852944      3.046949656     -1.500416973

154
[(Li)2(diglyme)4(C20H10)2]
C        0.776643797      0.141865002      0.110355136
H        1.006068529      1.222240759      0.114108599
C        1.188177942     -0.465089344      1.461303132
H        1.123728266      0.182686298      2.340106034
C        1.558071678     -1.790991482      1.587141414
C        2.104612634     -2.500787290      2.754997223
H        1.945965289     -2.067436118      3.748508921
C        2.881094648     -3.634320842      2.661670637
H        3.293432997     -4.057881390      3.584341922
C        3.247549852     -4.224406866      1.380319364
C        4.360549841     -5.041424593      1.034372250
H        4.917925264     -5.545914362      1.831551678
C        4.859472502     -5.141622725     -0.277575756
H        5.761629382     -5.734620768     -0.453950687
C        4.276944005     -4.380529243     -1.341184959
C        4.827027665     -3.971674825     -2.618987129
H        5.706708057     -4.491084176     -3.013647576
C        4.339026643     -2.882734780     -3.325267164
H        4.855974903     -2.591866273     -4.246491810
C        3.241222719     -2.069352245     -2.838667900
C        2.884319960     -0.717139943     -3.117921952
H        3.299664694     -0.204258245     -3.991362675
C        2.062799982      0.014498468     -2.231699015
H        1.880016459      1.070576206     -2.456902253
C        1.504710608     -0.537560756     -1.048922524
C        1.741562787     -1.891175280     -0.865039780
C        1.685025142     -2.558962548      0.388957357
C        2.564154095     -3.648173362      0.305168828
C        3.096422666     -3.720916056     -1.015098228
C        2.599050385     -2.618739654     -1.730497912
C       -0.787606045      0.058087410     -0.117504113
H       -1.007943689     -1.024631461     -0.113820281
C       -1.205834974      0.646417284     -1.474526793
H       -1.112387631     -0.004994519     -2.348112960
C       -1.630843202      1.953952483     -1.613369461
C       -2.205264163      2.627180571     -2.789533747
H       -2.025323647      2.191334065     -3.778341694
C       -3.033107841      3.724646537     -2.708559274
H       -3.463242956      4.119426003     -3.635834485
C       -3.427340095      4.310860977     -1.433642000
C       -4.576731533      5.079583678     -1.096710225
H       -5.157124064      5.548051144     -1.899486012
C       -5.079181756      5.172995305      0.214524485
H       -6.007618266      5.725883145      0.384530451
C       -4.460966649      4.454076785      1.287223442
C       -4.989971054      4.039404527      2.571910869
H       -5.891491967      4.524374162      2.961087315
C       -4.452022768      2.983983136      3.292424874
H       -4.953206620      2.683090211      4.219147311
C       -3.320351864      2.213598830      2.813723099
C       -2.906440332      0.881540694      3.109461053
H       -3.299003395      0.362555610      3.989881603
C       -2.058606756      0.173456908      2.229451259
H       -1.833859963     -0.872116869      2.465372792
C       -1.526655287      0.732815060      1.037709072
C       -1.818136813      2.073533068      0.837965245
C       -1.792877605      2.728042765     -0.423805573
C       -2.718588346      3.778480120     -0.352201411
C       -3.251863343      3.844517986      0.968003940
C       -2.704506419      2.775307425      1.696798438
Li       7.008015609      0.873122495      0.264847228
O        6.022131824      2.898745976     -0.138292071
O        5.148362364      0.507098694      0.831944911
O        7.087507629     -1.197131530      0.475585613
O        7.587594387      1.510990553      2.256979080
O        9.065717606      1.354741285      0.073876933
O        7.357750005      0.726751449     -1.895208313
C        5.700167801      3.352879018     -1.438081016
H        5.336690905      4.395810387     -1.406597023
H        6.614443471      3.299755352     -2.041092949
H        4.932265097      2.723248340     -1.920208081
C        4.881104761      2.826468388      0.712443600
H        5.265228114      2.930902428      1.737897222
H        4.189767891      3.663352633      0.511927295
C        4.173607057      1.501252651      0.557020304
H        3.772020995      1.362203082     -0.462850972
H        3.322759905      1.412897029      1.254772203
C        4.744778946     -0.828729174      0.518578765
H        3.804569704     -1.082290745      1.031605829
H        4.574800533     -0.923198772     -0.568024382
C        5.857496562     -1.726394569      0.978298327
H        5.689758213     -2.751640573      0.606886737
H        5.906856819     -1.759349185      2.083483599
C        8.189253741     -2.008825514      0.803049098
H        8.099191208     -3.007279226      0.339712516
H        9.092899248     -1.506888568      0.430947157
H        8.278874338     -2.140808246      1.898376364
C        6.628313023     -0.201663694     -2.682784670
H        6.891610435     -1.239500356     -2.419687579
H        5.560879320     -0.047509804     -2.480905732
H        6.819866529     -0.031270883     -3.757307030
C        8.739886301      0.684450650     -2.153144581
H        9.141296546     -0.328258786     -1.953106350
H        8.953507003      0.929975045     -3.211318953
C        9.402313279      1.696992666     -1.255363444
H        9.035386363      2.714623364     -1.487170710
H       10.498614585      1.680085100     -1.400144420
C        9.420385105      2.328212547      1.036275868
H       10.513802926      2.492224564      1.049531026
H        8.918384300      3.285587831      0.802228486
C        8.958788396      1.805833860      2.372199320
H        9.140551742      2.567098179      3.154742880
H        9.524363132      0.892774988      2.643445117
C        7.035464423      0.969427582      3.439792310
H        7.094710035      1.694886218      4.271012319
H        5.987335982      0.735513133      3.219133556
H        7.561958077      0.043426390      3.735229865
Li      -6.944080999     -0.951139959     -0.245124818
O       -5.838438713     -2.908454720      0.209187571
O       -5.108777486     -0.494062391     -0.830775805
O       -7.137468325      1.107190401     -0.499529031
O       -7.486038541     -1.671373152     -2.219701321
O       -8.965476795     -1.554665500     -0.035122804
O       -7.296456077     -0.775741161      1.913931214
C       -5.474962393     -3.303117341      1.517711966
H       -5.056721109     -4.325790653      1.513280260
H       -6.382372253     -3.278367839      2.132780878
H       -4.734623466     -2.618943588      1.967717791
C       -4.712318670     -2.792805735     -0.656717777
H       -5.100687034     -2.943449114     -1.674683139
H       -3.972305332     -3.584049950     -0.444707154
C       -4.079323961     -1.427031178     -0.539338806
H       -3.681336048     -1.242020017      0.474381518
H       -3.238361207     -1.308156312     -1.244270438
C       -4.778848578      0.867096758     -0.542434086
H       -3.854351685      1.163188777     -1.061222861
H       -4.614132848      0.990131460      0.542070181
C       -5.939646555      1.694334611     -1.015313978
H       -5.827283154      2.733675849     -0.661880863
H       -5.992951436      1.704961182     -2.120790472
C       -8.283191825      1.851104281     -0.836821082
H       -8.244303551      2.862839809     -0.395570023
H       -9.156579778      1.310073767     -0.447533802
H       -8.386352881      1.954044622     -1.934050438
C       -6.625978438      0.215644758      2.676863247
H       -6.948068749      1.228332964      2.382968826
H       -5.550350622      0.117783942      2.483439990
H       -6.812829515      0.065177742      3.755159111
C       -8.677779820     -0.815571035      2.175492065
H       -9.143547917      0.164732540      1.954393073
H       -8.873121456     -1.050399082      3.239650292
C       -9.275434148     -1.888451771      1.302852951
H       -8.841885439     -2.874423681      1.555390299
H      -10.370116651     -1.939981124      1.451528411
C       -9.262662595     -2.569540845     -0.974071653
H      -10.344080627     -2.800088521     -0.979052690
H       -8.702678259     -3.489056985     -0.720567277
C       -8.837270289     -2.050447252     -2.323117818
H       -8.975027195     -2.838409109     -3.087980020
H       -9.457212172     -1.178998535     -2.611892545
C       -6.967988711     -1.130307549     -3.418029701
H       -6.980150491     -1.881943201     -4.227743553
H       -5.937122504     -0.824209576     -3.204653693
H       -7.551790279     -0.248565443     -3.740089646

178
[(Li)2(diglyme)4(C28H14)2]
C       -0.801200000      0.196200000     -0.142600000
H       -0.931900000      1.287300000     -0.036700000
C       -1.188000000     -0.223700000     -1.568700000
H       -1.033200000      0.515900000     -2.357900000
C       -1.662700000     -1.484100000     -1.862400000
C       -2.136200000     -2.023600000     -3.169900000
C       -3.066000000     -3.125800000     -3.245300000
C       -3.611300000     -3.733800000     -2.017500000
C       -4.827800000     -4.432100000     -1.820600000
H       -5.404600000     -4.766100000     -2.689200000
C       -5.408600000     -4.622200000     -0.549200000
H       -6.384900000     -5.109600000     -0.498900000
C       -4.802000000     -4.076400000      0.618000000
C       -5.365400000     -3.834400000      1.957100000
C       -4.783800000     -2.847400000      2.841400000
C       -3.610600000     -2.059700000      2.426200000
C       -3.144200000     -0.795500000      2.870000000
H       -3.551600000     -0.332600000      3.773700000
C       -2.205000000     -0.057200000      2.107900000
H       -1.930100000      0.942100000      2.461500000
C       -1.647900000     -0.529400000      0.899100000
C       -2.016900000     -1.821400000      0.543700000
C       -1.947900000     -2.353300000     -0.769800000
C       -2.947800000     -3.339000000     -0.855900000
C       -3.558100000     -3.500700000      0.419300000
C       -2.986400000     -2.541900000      1.284400000
Li      -6.760600000      1.778600000     -0.368100000
O       -5.528500000      3.558000000      0.360500000
O       -4.947800000      1.254500000     -0.983500000
O       -7.107300000     -0.196400000     -0.929200000
O       -7.145200000      2.816500000     -2.244500000
O       -8.713700000      2.567600000     -0.125700000
O       -7.220200000      1.332400000      1.739500000
C       -5.166400000      3.774100000      1.710700000
H       -4.667800000      4.753200000      1.826700000
H       -6.087700000      3.758100000      2.305300000
H       -4.493900000      2.986700000      2.092800000
C       -4.398900000      3.479300000     -0.503600000
H       -4.758900000      3.790300000     -1.495200000
H       -3.608300000      4.179600000     -0.181900000
C       -3.863300000      2.068400000     -0.565200000
H       -3.492700000      1.725400000      0.416700000
H       -3.023600000      1.991800000     -1.277200000
C       -4.740300000     -0.151700000     -0.828700000
H       -3.812700000     -0.467300000     -1.330700000
H       -4.647500000     -0.398500000      0.243300000
C       -5.933300000     -0.824900000     -1.446700000
H       -5.924700000     -1.902300000     -1.204700000
H       -5.920200000     -0.713400000     -2.547900000
C       -8.287300000     -0.770700000     -1.438400000
H       -8.363200000     -1.835000000     -1.153200000
H       -9.136400000     -0.211700000     -1.021400000
H       -8.320500000     -0.700800000     -2.542400000
C       -6.696200000      0.187000000      2.397300000
H       -7.100300000     -0.741600000      1.960800000
H       -5.606200000      0.199200000      2.272600000
H       -6.935600000      0.215800000      3.474700000
C       -8.599600000      1.490300000      1.963100000
H       -9.159000000      0.608600000      1.592300000
H       -8.813900000      1.593800000      3.044600000
C       -9.045000000      2.734300000      1.239100000
H       -8.529000000      3.624800000      1.644900000
H      -10.134500000      2.876300000      1.364200000
C       -8.829000000      3.746400000     -0.900100000
H       -9.865100000      4.131500000     -0.886300000
H       -8.151800000      4.522300000     -0.496500000
C       -8.430600000      3.385800000     -2.307800000
H       -8.436300000      4.292900000     -2.942300000
H       -9.149600000      2.661300000     -2.738200000
C       -6.654000000      2.408400000     -3.505100000
H       -6.536700000      3.273800000     -4.182200000
H       -5.679700000      1.938600000     -3.326000000
H       -7.334400000      1.676300000     -3.977200000
C       -1.697100000     -1.451100000     -4.373600000
C       -2.120700000     -1.911900000     -5.615000000
C       -3.008900000     -2.986700000     -5.685800000
C       -3.465200000     -3.574800000     -4.514600000
H       -0.981700000     -0.627200000     -4.320100000
H       -1.744300000     -1.446700000     -6.529100000
H       -4.144200000     -4.428700000     -4.569900000
H       -3.330800000     -3.378300000     -6.654100000
C       -5.391500000     -2.638100000      4.093100000
C       -6.514200000     -3.347200000      4.496600000
C       -7.076700000     -4.302300000      3.641600000
C       -6.505800000     -4.529900000      2.398000000
H       -7.952600000     -4.875200000      3.953900000
H       -6.936500000     -5.288400000      1.740700000
H       -4.940100000     -1.909100000      4.770400000
H       -6.947300000     -3.166100000      5.482000000
C        0.733600000     -0.056000000      0.139700000
H        0.856500000     -1.147300000      0.025400000
C        1.115400000      0.339100000      1.573600000
H        0.914100000     -0.399700000      2.352800000
C        1.642000000      1.571700000      1.888600000
C        2.117900000      2.074500000      3.209500000
C        3.104300000      3.124100000      3.311800000
C        3.700400000      3.714100000      2.098400000
C        4.952500000      4.352200000      1.924300000
H        5.531600000      4.651700000      2.804000000
C        5.561800000      4.521100000      0.662500000
H        6.562400000      4.959200000      0.631600000
C        4.945000000      4.018300000     -0.519100000
C        5.514300000      3.753400000     -1.851800000
C        4.871400000      2.835500000     -2.768600000
C        3.646500000      2.115600000     -2.381800000
C        3.110800000      0.889900000     -2.855700000
H        3.496000000      0.424700000     -3.767700000
C        2.131300000      0.187800000     -2.110500000
H        1.806500000     -0.788900000     -2.483900000
C        1.598500000      0.663300000     -0.891300000
C        2.031700000      1.928000000     -0.510300000
C        1.982600000      2.440600000      0.811200000
C        3.033300000      3.367400000      0.922400000
C        3.666800000      3.513700000     -0.344500000
C        3.046500000      2.606600000     -1.230700000
Li       6.714400000     -1.778600000      0.253200000
O        5.402000000     -3.453600000     -0.539000000
O        4.924000000     -1.217700000      0.939300000
O        7.118100000      0.175600000      0.854900000
O        7.078600000     -2.879700000      2.110700000
O        8.642300000     -2.655100000     -0.017800000
O        7.200900000     -1.303400000     -1.826900000
C        4.981000000     -3.544600000     -1.887400000
H        4.448600000     -4.496400000     -2.063800000
H        5.879400000     -3.501300000     -2.514600000
H        4.317900000     -2.709400000     -2.172800000
C        4.310000000     -3.405000000      0.374000000
H        4.706800000     -3.776600000      1.329700000
H        3.493800000     -4.073200000      0.047600000
C        3.804100000     -1.990600000      0.537000000
H        3.388900000     -1.589700000     -0.404100000
H        3.004400000     -1.940800000      1.296400000
C        4.748200000      0.196700000      0.837700000
H        3.848700000      0.522900000      1.383000000
H        4.624800000      0.480700000     -0.222200000
C        5.980600000      0.818600000      1.432000000
H        5.993300000      1.902100000      1.220900000
H        6.003900000      0.675300000      2.529500000
C        8.328900000      0.745600000      1.291400000
H        8.396900000      1.805900000      0.989600000
H        9.149800000      0.175000000      0.835200000
H        8.423500000      0.688200000      2.392400000
C        6.716700000     -0.124300000     -2.454200000
H        7.173200000      0.778000000     -2.014700000
H        5.630800000     -0.089900000     -2.301600000
H        6.928200000     -0.147200000     -3.537300000
C        8.566000000     -1.525800000     -2.078800000
H        9.176800000     -0.683300000     -1.698000000
H        8.757500000     -1.615400000     -3.165700000
C        8.953200000     -2.808000000     -1.388900000
H        8.386400000     -3.659800000     -1.809700000
H       10.032700000     -3.004400000     -1.527900000
C        8.705200000     -3.855400000      0.728500000
H        9.720700000     -4.291300000      0.696600000
H        7.987500000     -4.588000000      0.313800000
C        8.337800000     -3.507000000      2.147300000
H        8.309900000     -4.425700000      2.764300000
H        9.093100000     -2.823400000      2.582500000
C        6.635400000     -2.449700000      3.382000000
H        6.496300000     -3.308200000      4.063500000
H        5.679100000     -1.937500000      3.224500000
H        7.358900000     -1.747900000      3.835600000
C        5.474300000      2.616500000     -4.020500000
C        6.658800000      3.236800000     -4.389500000
C        7.292400000      4.108600000     -3.496100000
C        6.721900000      4.353300000     -2.255500000
H        8.223400000      4.606000000     -3.777100000
H        7.210300000      5.048500000     -1.569700000
H        4.972400000      1.947100000     -4.723900000
H        7.086800000      3.051500000     -5.376500000
C        1.623100000      1.518200000      4.398700000
C        2.050100000      1.941600000      5.652100000
C        2.997200000      2.962300000      5.749200000
C        3.506300000      3.536900000      4.592600000
H        3.325700000      3.322300000      6.727000000
H        4.231900000      4.349900000      4.671000000
H        0.861600000      0.738800000      4.323500000
H        1.630900000      1.489900000      6.554500000

77
[(Li)(diglyme)2(C20H10)]
C        2.442619095     -3.202454696      1.263512561
H        2.011310267     -4.176055933      1.518588123
C        2.878550314     -2.388859498      2.308597445
H        2.761393185     -2.765145449      3.330814658
C        3.392993599     -1.060231352      2.097093355
C        3.478646398      0.079944356      2.959504835
H        3.390543621     -0.054367213      4.042888680
C        3.585980258      1.389616699      2.472131863
H        3.578427032      2.208925269      3.197226342
C        3.587066018      1.694657157      1.052731226
C        3.292595906      2.905897832      0.332825824
H        3.255572489      3.858366361      0.869796213
C        2.925633990      2.899020242     -1.034443433
H        2.627131059      3.850361242     -1.487508931
C        2.844848237      1.697495548     -1.792412886
C        2.152275192      1.366019726     -3.026505236
H        1.829864336      2.172533059     -3.694353191
C        1.814395499      0.066811944     -3.372278775
H        1.247441352     -0.084337826     -4.297612814
C        2.107093835     -1.081310638     -2.517952485
C        1.520063169     -2.372497364     -2.417918139
H        0.867935011     -2.740084516     -3.217074136
C        1.684182244     -3.192164814     -1.263428624
H        1.151282095     -4.147969239     -1.233473358
C        2.437980265     -2.760834390     -0.126674370
C        3.124382861     -1.564556871     -0.310756894
C        3.583995996     -0.754699523      0.740457090
C        3.673058859      0.564223659      0.249506713
C        3.311167254      0.560100198     -1.122086011
C        2.964899643     -0.750099258     -1.466215050
Li      -2.594726585      0.194774665      0.202047051
O       -3.120671164     -2.026712304      0.262744071
O       -0.993065079     -0.570451499      1.161872704
O       -1.270889668      1.781888978      0.084151802
O       -3.571464477      0.565777462      2.142052134
O       -4.497832730      1.034500125     -0.296834808
O       -2.679016950      0.019327624     -1.957856780
C       -3.010313399     -2.873616581     -0.866100821
H       -3.413427556     -3.876490565     -0.636689151
H       -3.593099662     -2.418435071     -1.674968138
H       -1.965549297     -2.977295762     -1.207573999
C       -2.332658584     -2.475877754      1.358234709
H       -2.803561988     -2.051847290      2.257519665
H       -2.359651871     -3.577517602      1.434166660
C       -0.909450230     -1.983558061      1.239619313
H       -0.401720345     -2.383059889      0.342360661
H       -0.311220552     -2.292788322      2.114836182
C        0.222803391      0.078195016      0.785103440
H        1.035072929     -0.159634616      1.491233592
H        0.533516176     -0.260080373     -0.218865473
C       -0.057168447      1.554766218      0.802243545
H        0.784517082      2.095286844      0.336288650
H       -0.179733828      1.922966468      1.838974706
C       -1.536989129      3.154323739     -0.089010190
H       -0.749388115      3.635959101     -0.694491281
H       -2.504683430      3.243024905     -0.601244553
H       -1.599055374      3.676571549      0.884422084
C       -1.490830313      0.092026657     -2.731266835
H       -1.078772362      1.114324402     -2.733493864
H       -0.755068540     -0.584335227     -2.278839385
H       -1.685927360     -0.230611287     -3.769404096
C       -3.730397279      0.779064786     -2.501791885
H       -3.437414797      1.844003598     -2.585201298
H       -3.995357609      0.422026835     -3.515599935
C       -4.916547196      0.629753947     -1.584977599
H       -5.251087041     -0.424383613     -1.556431111
H       -5.758495564      1.252868290     -1.939630396
C       -5.435536825      0.764616374      0.726290481
H       -6.382734890      1.306870763      0.549187653
H       -5.648088071     -0.320447036      0.761292523
C       -4.812760470      1.219395499      2.019533758
H       -5.480941409      0.969717946      2.865732283
H       -4.667134349      2.317355799      2.009474567
C       -2.869553984      0.937549099      3.310693894
H       -3.433686974      0.651942660      4.216816615
H       -1.910000259      0.408426829      3.283068511
H       -2.685642613      2.027379381      3.333593689

89
[(Li)(diglyme)2(C28H14)]
C       -1.954049581      1.182063408      3.480725014
H       -1.472510309      1.563472904      4.386262659
C       -2.612173151      2.108603379      2.643176582
H       -2.594501735      3.158900601      2.950098173
C       -3.200804487      1.738286470      1.402975002
C       -3.605880730      2.540062295      0.240523024
C       -3.740977571      1.938636617     -1.076009343
C       -3.460859285      0.502439482     -1.294630894
C       -3.122798198     -0.214755197     -2.472850622
H       -3.217200297      0.257950398     -3.454112650
C       -2.539293828     -1.510642325     -2.427293076
H       -2.228984876     -1.953336206     -3.377987072
C       -2.262850766     -2.171467864     -1.201775616
C       -1.399357000     -3.331592245     -0.888296397
C       -0.910950975     -3.563651734      0.461999860
C       -1.242813586     -2.642809868      1.556907182
C       -0.596501765     -2.372149232      2.794141288
H        0.186950629     -3.042102153      3.163375764
C       -0.866649832     -1.213866941      3.558538699
H       -0.287249697     -1.056750671      4.473645829
C       -1.794416296     -0.202085345      3.116894790
C       -2.513542472     -0.563760717      1.980864445
C       -3.192301207      0.362167831      1.159443940
C       -3.311811017     -0.217026723     -0.117711773
C       -2.729929098     -1.512325661     -0.072804232
C       -2.250957779     -1.731063805      1.230713216
Li       2.922772424      0.661559691     -0.285736421
O        3.669817798      0.953383097      1.881075594
O        1.285249365      1.402374549      0.623118556
O        1.484809894      0.263948035     -1.707477577
O        3.532231471      2.707672767     -0.820943012
O        4.781740339      0.415461594     -1.278497905
O        3.342676743     -1.439158431     -0.019867844
C        3.832253450     -0.134325679      2.770829054
H        4.270987030      0.208600825      3.725377186
H        4.508363523     -0.852206228      2.292438132
H        2.876893966     -0.646299247      2.979793883
C        2.750527832      1.922440262      2.368314283
H        3.013496089      2.864009067      1.864028205
H        2.869794137      2.062646048      3.457470493
C        1.327989774      1.540043663      2.032745632
H        1.024000986      0.592571016      2.514726108
H        0.619429874      2.316508852      2.371253607
C        0.083748598      0.818264138      0.120761553
H       -0.797482753      1.405313577      0.426190438
H       -0.031851139     -0.203524458      0.523082685
C        0.205418979      0.803624951     -1.377757463
H       -0.603872125      0.189200398     -1.807458501
H        0.126683345      1.825958441     -1.794621136
C        1.619421672      0.005606152     -3.086223262
H        0.902373342     -0.767202059     -3.414007436
H        2.646286134     -0.344697734     -3.258220309
H        1.449345331      0.920702161     -3.684119952
C        2.311118787     -2.410916118      0.086402663
H        1.824513166     -2.590155797     -0.886717268
H        1.565094647     -2.026847471      0.792550601
H        2.715491745     -3.363270532      0.469252784
C        4.399134243     -1.861217434     -0.847222756
H        4.033632996     -2.056360457     -1.874377243
H        4.851097770     -2.797325873     -0.466954733
C        5.433385226     -0.766061165     -0.855962267
H        5.850928092     -0.621138226      0.158240582
H        6.262540156     -1.024865637     -1.540335609
C        5.568052882      1.584382011     -1.158468216
H        6.471114953      1.521091411     -1.793237795
H        5.881076886      1.717276730     -0.105836340
C        4.705389429      2.737391933     -1.599030240
H        5.252728666      3.689242145     -1.460207031
H        4.453387416      2.638836582     -2.672996322
C        2.616236628      3.725058724     -1.172226493
H        3.054188745      4.725362383     -1.003512579
H        1.734395043      3.589256359     -0.535599726
H        2.317395552      3.640529851     -2.233117789
C       -0.081058377     -4.681771102      0.674755110
C        0.289268274     -5.540007772     -0.350945813
C       -0.168561623     -5.307186688     -1.651487733
C       -0.998686032     -4.220790034     -1.898820744
H        0.105596861     -5.982942272     -2.464499854
H       -1.374336408     -4.055295689     -2.911544333
H        0.263851807     -4.882021411      1.692310109
H        0.923637575     -6.403377249     -0.136091184
C       -3.837273765      3.924385229      0.354393585
C       -4.187680333      4.710524453     -0.732383719
C       -4.321638239      4.129813014     -1.997643863
C       -4.097796338      2.768840959     -2.151297761
H       -4.609482794      4.737935253     -2.857835393
H       -4.213762471      2.315515152     -3.138642826
H       -3.750470024      4.383557441      1.341868949
H       -4.369073568      5.779037028     -0.595058552

62
[(K)2(C20H10)2]
K        4.210759424     -0.225744662      1.284588425
C        2.989307098     -3.005238307     -0.159181322
C        4.245793573     -3.131910362     -0.702798957
C        4.921864946     -2.014025361     -1.346038248
C        6.322074165     -1.788897455     -1.476028893
H        7.007863393     -2.633259864     -1.354029276
C        6.872606505     -0.509721545     -1.633746517
H        7.959872834     -0.400072461     -1.644143322
C        6.036140309      0.646967740     -1.621331737
C        6.378058563      2.012403666     -1.279629060
C        5.438618583      2.908065899     -0.803967215
C        4.046383247      2.544620303     -0.627573449
C        3.083629411      3.086189435      0.270385039
H        3.268558314      4.047643410      0.757024376
C        1.942278621      2.346644806      0.639177762
H        1.281553328      2.765882821      1.403972686
C        1.648711157      1.062837246      0.114067268
C        0.602094393      0.051177168      0.563010697
H        0.182398599      0.350743944      1.536986673
C        1.248078273     -1.330253327      0.694430364
H        0.844626766     -2.014791616      1.445067845
C        2.214628058     -1.757415902     -0.203062619
C        2.756433873     -0.794673378     -1.117448104
C        4.092910553     -0.906039193     -1.564936253
C        4.663140737      0.397888482     -1.668056119
C        3.699033023      1.318937756     -1.204235764
C        2.524451432      0.592567229     -0.864328002
C       -5.403553333     -2.960560188      0.693850029
C       -6.384460221     -2.097209181      1.144386341
C       -6.091278791     -0.730882527      1.524821916
C       -6.957310753      0.403764531      1.521657052
H       -8.040728507      0.266321429      1.481615954
C       -6.433832479      1.699237657      1.411968327
H       -7.135513974      2.528218234      1.275530750
C       -5.035762467      1.962242134      1.347269577
C       -4.362864664      3.110373980      0.756292657
C       -3.082586095      3.026638236      0.262220926
C       -2.280087980      1.796343410      0.308790918
C       -1.273475652      1.412327279     -0.563704508
H       -0.862384561      2.124366665     -1.284276409
C       -0.603725321      0.040790924     -0.452098209
H       -0.171782167     -0.230741962     -1.429215543
C       -1.634048875     -1.003067663     -0.042013032
C       -1.872341839     -2.285223157     -0.598641970
H       -1.172338869     -2.671567900     -1.345530706
C       -3.005226452     -3.061222973     -0.285173902
H       -3.146353584     -4.018291131     -0.794599377
C       -4.015209004     -2.559563601      0.583162779
C       -3.722286370     -1.336384790      1.194653857
C       -4.727978565     -0.448611983      1.634558209
C       -4.187770034      0.871054295      1.578487137
C       -2.832091012      0.802171194      1.182714452
C       -2.554483165     -0.573748410      0.913152133
K       -4.183301949      0.246727924     -1.281288451
H       -7.425761777     -2.431556796      1.119080312
H       -5.704451512     -3.945511414      0.324675624
H       -4.916728084      4.045038001      0.622521722
H       -2.669337780      3.895517388     -0.259651336
H        5.779511990      3.891613794     -0.467282488
H        7.427154477      2.321421473     -1.305648257
H        2.576510562     -3.851878531      0.398432962
H        4.781580829     -4.077265959     -0.570568931

62
[(Li)2(C20H10)2]
Li       3.197459191     -0.317547634      1.007916250
C        2.977981095     -3.019425193     -0.163791786
C        4.231849125     -3.139465924     -0.719568371
C        4.917000590     -2.017093487     -1.338032686
C        6.318393113     -1.790664299     -1.494638530
H        7.007085454     -2.636297584     -1.408005273
C        6.863150937     -0.511386973     -1.631382965
H        7.950414307     -0.405321473     -1.658071663
C        6.032815233      0.652574142     -1.589127207
C        6.370807288      2.019814672     -1.256527621
C        5.430595718      2.921481664     -0.790746157
C        4.039663261      2.560112650     -0.609624686
C        3.052622449      3.122987824      0.255065039
H        3.222591840      4.100071269      0.714354078
C        1.912287719      2.396147013      0.631213467
H        1.234065058      2.841104713      1.364693552
C        1.633875363      1.084760778      0.145371494
C        0.579798047      0.060984753      0.571907576
H        0.131405276      0.361373882      1.531883147
C        1.253242395     -1.312277080      0.748158999
H        0.822038872     -1.998461097      1.480819603
C        2.208363107     -1.766933698     -0.177470058
C        2.766818514     -0.790707626     -1.052794251
C        4.104920299     -0.899581142     -1.513186038
C        4.664243583      0.400822391     -1.618841255
C        3.704225180      1.322818233     -1.153891447
C        2.528609578      0.602733536     -0.808327426
C       -5.398795151     -2.970426952      0.691952591
C       -6.375335540     -2.098931470      1.139398812
C       -6.080429825     -0.731081272      1.507604386
C       -6.939281818      0.412173105      1.539198492
H       -8.023913812      0.280222464      1.523498181
C       -6.420442802      1.705827496      1.444234982
H       -7.125459961      2.536698962      1.346441790
C       -5.020279874      1.967486181      1.342572280
C       -4.341442664      3.117372476      0.769137273
C       -3.067256569      3.036678509      0.254450094
C       -2.270364823      1.801193757      0.269135149
C       -1.280815735      1.386529539     -0.638692875
H       -0.848104630      2.097459486     -1.346578421
C       -0.584522117      0.022972440     -0.480427344
H       -0.125718726     -0.251890923     -1.443305881
C       -1.622021044     -1.029954796     -0.087639092
C       -1.853139039     -2.338691167     -0.604273471
H       -1.142514678     -2.752465184     -1.325242554
C       -2.985347744     -3.099331385     -0.275544348
H       -3.118277364     -4.071637999     -0.756695221
C       -4.011555282     -2.574237176      0.566582511
C       -3.722647267     -1.339884735      1.143774937
C       -4.719693607     -0.448503140      1.590510412
C       -4.187851855      0.866172108      1.526333766
C       -2.832289404      0.796815757      1.110129533
C       -2.553342293     -0.586368526      0.849054431
Li      -3.197702847      0.352951667     -0.965577228
H       -7.416290399     -2.433505430      1.121797300
H       -5.706117143     -3.957736056      0.336274255
H       -4.885295279      4.060455387      0.659324231
H       -2.654814738      3.913291929     -0.253161329
H        5.773041286      3.907609048     -0.465287280
H        7.418791458      2.331042281     -1.282643783
H        2.563166230     -3.876546952      0.374238385
H        4.757313607     -4.092976902     -0.609603954

62
[(Na)2(C20H10)2]
Na       3.754822624     -0.235638579      1.143418940
C        2.969184391     -3.005051964     -0.181715984
C        4.224904934     -3.136434595     -0.725144252
C        4.912484739     -2.012632647     -1.341679545
C        6.314962202     -1.791352702     -1.473731667
H        6.997480645     -2.639972982     -1.365997029
C        6.869077888     -0.514641244     -1.617881380
H        7.956790748     -0.410557423     -1.629599859
C        6.038953227      0.647200012     -1.592395312
C        6.379440119      2.013420066     -1.256346843
C        5.438049554      2.914556201     -0.794196259
C        4.043599442      2.557270452     -0.625419311
C        3.065349809      3.113448401      0.247921681
H        3.242233006      4.081129768      0.724566502
C        1.924146365      2.377172585      0.615059418
H        1.253616182      2.804365004      1.366519976
C        1.636682780      1.082955920      0.102309716
C        0.597054429      0.067150088      0.561717639
H        0.171056666      0.376901820      1.529536652
C        1.266919940     -1.302137333      0.718945139
H        0.852867709     -1.988855504      1.461987309
C        2.211031912     -1.745576059     -0.206923686
C        2.744010165     -0.786098042     -1.126001291
C        4.092137510     -0.899331539     -1.549723206
C        4.667399652      0.399824848     -1.636096284
C        3.701206379      1.324489825     -1.186097810
C        2.514885427      0.605633559     -0.870326717
C       -5.403716374     -2.965885991      0.689027521
C       -6.384303111     -2.095991447      1.128439947
C       -6.090335472     -0.728811751      1.501651983
C       -6.949827903      0.411543994      1.513318162
H       -8.034089409      0.280415187      1.477725555
C       -6.422582403      1.703787698      1.414406486
H       -7.121343259      2.537273919      1.293420989
C       -5.022014418      1.961890833      1.343599361
C       -4.339662470      3.114676526      0.776870756
C       -3.061364604      3.024832281      0.279857600
C       -2.274976745      1.782545961      0.306518563
C       -1.292248102      1.380958613     -0.597763288
H       -0.873055619      2.093963897     -1.312879665
C       -0.599873847      0.021235653     -0.459329508
H       -0.162630167     -0.261794526     -1.430457651
C       -1.623642098     -1.025500889     -0.036439497
C       -1.858699253     -2.317981424     -0.579514025
H       -1.151643192     -2.713255994     -1.314755428
C       -2.991143590     -3.089703320     -0.264098863
H       -3.126601934     -4.053163178     -0.762421318
C       -4.013339750     -2.572214251      0.581881274
C       -3.722261614     -1.341795671      1.176056931
C       -4.727727348     -0.449134091      1.604209275
C       -4.182080770      0.865122232      1.562811973
C       -2.816528588      0.792886997      1.188064062
C       -2.543627069     -0.587868910      0.915402512
Na      -3.742091194      0.267403847     -1.120787166
H       -7.425840181     -2.428963117      1.101127353
H       -5.706576683     -3.952764409      0.327704633
H       -4.882610236      4.057792047      0.660876027
H       -2.637657076      3.895843309     -0.229288438
H        5.778950936      3.899988701     -0.464215589
H        7.428680994      2.321817551     -1.277204624
H        2.544606723     -3.854793931      0.361572751
H        4.749078520     -4.090187446     -0.609768399

62
[(Rb)2(C20H10)2]
Rb       4.343445280     -0.214930800      1.430028578
C        2.989344653     -3.010461157     -0.162981730
C        4.245375500     -3.136040635     -0.709315667
C        4.922053473     -2.017224347     -1.351183981
C        6.321963790     -1.791202821     -1.482609620
H        7.009066244     -2.635350657     -1.364506634
C        6.872322378     -0.510893710     -1.639589939
H        7.959714889     -0.401337638     -1.652811534
C        6.035204218      0.646058095     -1.626317960
C        6.377042373      2.011873928     -1.284126111
C        5.437601258      2.908482872     -0.808743694
C        4.044986861      2.545602867     -0.631515388
C        3.081113594      3.088008051      0.265315281
H        3.263208528      4.051987272      0.748271929
C        1.939919277      2.347885941      0.636352311
H        1.277465845      2.770116257      1.398134591
C        1.650179276      1.060884239      0.117750455
C        0.603173774      0.048234076      0.564857522
H        0.182268521      0.345618085      1.539205497
C        1.242854896     -1.337401142      0.691154195
H        0.832363274     -2.023193908      1.437146549
C        2.215249640     -1.761632276     -0.200074666
C        2.760754468     -0.796341867     -1.109257658
C        4.093366335     -0.907528745     -1.563113801
C        4.662450169      0.397173322     -1.670714805
C        3.699402741      1.317824235     -1.204533791
C        2.528631983      0.589592973     -0.856750670
C       -5.401948515     -2.961586479      0.696587308
C       -6.383623748     -2.097930904      1.146242745
C       -6.091553174     -0.731213991      1.527811282
C       -6.958699058      0.403339032      1.525004600
H       -8.042326850      0.265531935      1.486971475
C       -6.435925632      1.700131210      1.416596584
H       -7.139267465      2.528549755      1.283531795
C       -5.038143606      1.964609096      1.351725643
C       -4.364551931      3.114032849      0.763077662
C       -3.084004703      3.032121406      0.267766076
C       -2.281336335      1.801278287      0.308177843
C       -1.267896868      1.420870116     -0.556705305
H       -0.849664088      2.134552209     -1.271802834
C       -0.604024169      0.045259323     -0.450616088
H       -0.170499458     -0.223533298     -1.428036835
C       -1.634590687     -0.999993536     -0.043329711
C       -1.868171121     -2.285325311     -0.593975653
H       -1.165506460     -2.674275620     -1.337142171
C       -3.001014740     -3.062393427     -0.279757199
H       -3.138515432     -4.021887498     -0.785879750
C       -4.013240519     -2.560540402      0.586467909
C       -3.723041153     -1.335302903      1.194920691
C       -4.728532901     -0.448517120      1.636355353
C       -4.189874763      0.872223448      1.576775532
C       -2.837356468      0.804210039      1.175852799
C       -2.558676805     -0.570286176      0.907131922
Rb      -4.306694511      0.237057790     -1.433079631
H       -7.424696438     -2.433457087      1.121040801
H       -5.703314141     -3.947090623      0.328708045
H       -4.917485916      4.050178540      0.634252604
H       -2.671141218      3.904571877     -0.249075078
H        5.779678491      3.892450761     -0.474003960
H        7.426020282      2.321620474     -1.311314126
H        2.576927707     -3.860491790      0.390284585
H        4.779740297     -4.083157663     -0.582307379

31
[(K)(C20H10)]
C       -2.542015781      2.262500321     -0.155938491
C       -3.248272072      1.076091168     -0.120470515
C       -2.680830801     -0.184138437     -0.570396997
C       -2.993758795     -1.510255656     -0.175296427
H       -3.938685890     -1.712682989      0.337719226
C       -2.074006212     -2.572908476     -0.316670541
H       -2.344472235     -3.550835262      0.090121252
C       -0.753560462     -2.366561270     -0.839772503
C        0.446038644     -3.155175490     -0.644707911
C        1.725613559     -2.600619533     -0.764597526
C        1.936267856     -1.235540609     -1.127488795
C        3.057751202     -0.373813016     -0.854370211
H        4.027265655     -0.818833976     -0.609165503
C        2.938659364      1.008407291     -0.792510861
H        3.816315113      1.593802261     -0.504287837
C        1.659772420      1.685917257     -0.964183641
C        1.231811559      2.948874467     -0.464549463
H        1.972378200      3.662327175     -0.093372644
C       -0.143408453      3.261328101     -0.300734933
H       -0.403275271      4.203370946      0.190222016
C       -1.166045691      2.339419265     -0.636590772
C       -0.739817666      1.172480737     -1.292191044
C       -1.461561391     -0.034551631     -1.259872224
C       -0.526438137     -1.101240560     -1.387820163
C        0.770663625     -0.548279488     -1.528521040
C        0.643744086      0.854864403     -1.451235512
K        0.022688557     -0.012736050      1.233339452
H       -4.241963850      1.079323682      0.338309999
H       -3.005267011      3.155315521      0.274655894
H        0.356603965     -4.183471079     -0.284339797
H        2.583302435     -3.222246713     -0.489052825

31
[(Li)(C20H10)]
C       -2.549238458      2.268810483     -0.129018763
C       -3.256749390      1.081323234     -0.095420744
C       -2.690394483     -0.189021994     -0.524617189
C       -3.008081116     -1.522670403     -0.165600425
H       -3.960137951     -1.736444132      0.328331611
C       -2.085492058     -2.587476829     -0.304264531
H       -2.370670564     -3.566944049      0.086917622
C       -0.752829754     -2.383524312     -0.793006637
C        0.452652763     -3.170868323     -0.626840566
C        1.734227491     -2.616510953     -0.751192636
C        1.953522984     -1.244948595     -1.083970004
C        3.074360683     -0.373743380     -0.835898551
H        4.050543735     -0.812256345     -0.607925602
C        2.954777508      1.010381796     -0.770063555
H        3.839827392      1.590585169     -0.496503426
C        1.675768758      1.696389514     -0.917754992
C        1.239237439      2.969697758     -0.457689353
H        1.973755007      3.698026012     -0.105362405
C       -0.139235322      3.282624211     -0.293944508
H       -0.392310615      4.236257577      0.176699424
C       -1.164775328      2.353254706     -0.589808430
C       -0.729897876      1.170298445     -1.214709410
C       -1.451678903     -0.038053822     -1.181561559
C       -0.518903939     -1.105165018     -1.313452937
C        0.778084818     -0.550605350     -1.446196580
C        0.652182808      0.853505596     -1.373972566
Li      -0.064541607      0.007654444      0.460378287
H       -4.255830876      1.093559226      0.350200531
H       -3.022962400      3.160590295      0.291016252
H        0.371331904     -4.204943496     -0.283288402
H        2.588953871     -3.249649103     -0.495250290

31
[(Na)(C20H10)]
C       -2.544355003      2.264052328     -0.145363287
C       -3.250377287      1.077424629     -0.109606691
C       -2.681908751     -0.185627264     -0.552490308
C       -2.995754293     -1.514067205     -0.165781786
H       -3.941907128     -1.719178442      0.343590379
C       -2.076267690     -2.577151061     -0.308207271
H       -2.350032528     -3.555797762      0.093974057
C       -0.752733525     -2.371098426     -0.823561036
C        0.448228462     -3.159788127     -0.635632217
C        1.728059782     -2.605346746     -0.755183672
C        1.940983866     -1.238099584     -1.109981393
C        3.063016868     -0.373871950     -0.844789113
H        4.034388256     -0.816994762     -0.604287998
C        2.944024202      1.008537971     -0.783280990
H        3.823420284      1.593282892     -0.499963998
C        1.664543769      1.687963337     -0.947943185
C        1.234472555      2.952976124     -0.455688784
H        1.973735896      3.669422892     -0.088579419
C       -0.141248663      3.264946928     -0.290857631
H       -0.399402110      4.209041738      0.196525622
C       -1.165210599      2.342035738     -0.619315837
C       -0.737562270      1.172162231     -1.270548433
C       -1.459515981     -0.035745398     -1.237779554
C       -0.524202951     -1.102991771     -1.365845521
C        0.773506635     -0.549527531     -1.504979752
C        0.646707334      0.854490599     -1.429128654
Na      -0.017150247      0.008316286      0.890025478
H       -4.246069644      1.083087860      0.344383714
H       -3.010709068      3.157268871      0.280499469
H        0.360075525     -4.189674325     -0.280082623
H        2.584740824     -3.229917708     -0.483889905

31
[(Rb)(C20H10)]
C       -2.543732523      2.263964575     -0.161365300
C       -3.250294729      1.076897629     -0.125565823
C       -2.682767303     -0.184186589     -0.573187115
C       -2.997344950     -1.511742746     -0.182591477
H       -3.944690740     -1.716971774      0.325300059
C       -2.076860109     -2.574396183     -0.323677283
H       -2.350467775     -3.553554186      0.078492260
C       -0.754495686     -2.367838350     -0.843422160
C        0.445777895     -3.156869878     -0.651364011
C        1.726027378     -2.602290607     -0.771189647
C        1.937007291     -1.236050450     -1.130630524
C        3.058785147     -0.373487279     -0.860197767
H        4.030085719     -0.817317719     -0.618824444
C        2.939531095      1.009309644     -0.798531437
H        3.818915735      1.594055317     -0.513654617
C        1.660374684      1.687485203     -0.967950776
C        1.231744846      2.952702871     -0.472766619
H        1.971669036      3.669575625     -0.106528364
C       -0.143806351      3.265393290     -0.309118988
H       -0.402706555      4.211058885      0.175840620
C       -1.166967031      2.341264850     -0.639945858
C       -0.739477574      1.171961742     -1.289063178
C       -1.460919640     -0.034489555     -1.256766823
C       -0.526073200     -1.100813427     -1.385270744
C        0.770597952     -0.548027280     -1.526176184
C        0.643669217      0.854471033     -1.448378029
Rb       0.045833392     -0.025713121      1.411012338
H       -4.245633942      1.082152095      0.330064984
H       -3.009273433      3.157004533      0.266722343
H        0.357549796     -4.186917590     -0.295097344
H        2.583438879     -3.226498199     -0.499938430

86
[(K)2(C28H14)2]
K        4.095584881      0.462180147     -1.443895614
C        4.599069428      4.664820065      0.868445018
H        5.601880837      4.800608684      1.279393988
C        3.897315993      5.768861168      0.404362445
H        4.352482918      6.760646617      0.447312641
C        2.605084849      5.607627402     -0.100276461
H        2.039254788      6.471963597     -0.454004922
C        2.032964769      4.342440230     -0.133646977
H        1.012644373      4.218464559     -0.502999335
C        2.718197064      3.205975581      0.322135312
C        4.047990368      3.373029567      0.843102991
C        4.819996685      2.195467060      1.282941557
C        6.225675072      2.029627331      1.312243725
H        6.873433720      2.901785072      1.188336887
C        6.845466059      0.767330556      1.371076726
H        7.934269638      0.725721501      1.301299245
C        6.073913818     -0.422860697      1.361254541
C        6.493657340     -1.793558743      1.025686637
C        7.837626854     -2.189899373      1.141216788
H        8.561188069     -1.475765574      1.539775978
C        8.258002425     -3.462363676      0.787947330
H        9.306973843     -3.742034698      0.904481216
C        7.333049206     -4.387359251      0.292341413
H        7.655013439     -5.394108417      0.018602008
C        6.001353556     -4.026565675      0.159364225
H        5.280905933     -4.757434624     -0.213883962
C        5.539840757     -2.748092715      0.517863767
C        4.126218019     -2.371408732      0.338920089
C        3.172739017     -2.892380841     -0.569610551
H        3.383193637     -3.803950251     -1.133825010
C        1.982274723     -2.186248658     -0.862869345
H        1.325733610     -2.585886634     -1.641487528
C        1.646817368     -0.961734966     -0.249635642
C        0.548855932      0.026065852     -0.613479682
H        0.118936856     -0.232296679     -1.594552322
C        1.125931124      1.442266966     -0.668675542
H        0.672656806      2.141201503     -1.375250717
C        2.080374621      1.863106272      0.238081702
C        2.707212969      0.873591994      1.058684985
C        4.061540541      1.030299361      1.447565803
C        4.697621268     -0.244490895      1.457362595
C        3.753690469     -1.192911632      0.983872983
C        2.538687720     -0.503267665      0.725475066
C       -5.585611687      2.858698070     -0.394918754
C       -5.990760666      4.138169011      0.023523536
H       -5.229185816      4.842381732      0.364977124
C       -7.319140801      4.531999928     -0.009521181
H       -7.597509657      5.538154429      0.310345002
C       -8.297338578      3.640708423     -0.463060910
H       -9.344962765      3.946160630     -0.499835264
C       -7.932299497      2.369150884     -0.875830579
H       -8.698230859      1.681931288     -1.240997963
C       -6.593465856      1.939452833     -0.860916507
C       -6.230255579      0.567618983     -1.253084200
C       -7.033027005     -0.601734992     -1.241909427
H       -8.114042098     -0.533669795     -1.104413350
C       -6.445736914     -1.880827382     -1.250268587
H       -7.108497902     -2.738686116     -1.107240323
C       -5.046071176     -2.083735003     -1.310079504
C       -4.282068122     -3.292462720     -0.948640105
C       -4.866936611     -4.569015829     -0.981459406
H       -5.894713972     -4.667256822     -1.337902058
C       -4.168274504     -5.703996565     -0.593756087
H       -4.650219927     -6.682834274     -0.641376038
C       -2.845533793     -5.589804026     -0.160299062
H       -2.282556197     -6.478400004      0.132657515
C       -2.240424023     -4.340144065     -0.120202785
H       -1.198136007     -4.252527169      0.194193707
C       -2.920935170     -3.173613241     -0.500430613
C       -2.246094842     -1.848861971     -0.412732308
C       -1.238562927     -1.477451335      0.457337390
H       -0.771473197     -2.209024295      1.120859639
C       -0.632466158     -0.072812489      0.426540664
H       -0.184925892      0.150535593      1.408697942
C       -1.711809314      0.952305267      0.115906551
C       -1.976236419      2.175309711      0.766483593
H       -1.267377772      2.539147295      1.516115097
C       -3.157761062      2.921490837      0.550253252
H       -3.310782015      3.827284355      1.141581250
C       -4.174440405      2.443393657     -0.311832943
C       -3.871334811      1.268902561     -0.999247531
C       -4.866971195      0.356395161     -1.436073207
C       -4.266558935     -0.934737189     -1.490637427
C       -2.888996598     -0.823327343     -1.174780656
C       -2.663659764      0.540393132     -0.821812922
K       -4.135213004     -0.432026638      1.405870206

86
[(Li)2(C28H14)2]
Li       3.120610604      0.523934106     -1.094753514
C        4.576627390      4.669915707      0.884255762
H        5.574500087      4.808560479      1.305554335
C        3.869479755      5.773999941      0.429234249
H        4.316072824      6.768558493      0.491445935
C        2.585235589      5.611388321     -0.095171625
H        2.018118026      6.476299283     -0.444651720
C        2.025276812      4.342500701     -0.156947636
H        1.013009024      4.214448588     -0.546526900
C        2.714101524      3.207572135      0.295258266
C        4.039030122      3.373661734      0.835291609
C        4.817971445      2.199192911      1.267012138
C        6.225167498      2.030480488      1.339041688
H        6.878666543      2.902883625      1.257075397
C        6.838299528      0.768495443      1.385491044
H        7.928839533      0.730231260      1.346452739
C        6.072456253     -0.426747971      1.332521632
C        6.487430261     -1.798816312      1.000151061
C        7.830858072     -2.196356135      1.114599853
H        8.557241988     -1.479682239      1.502978152
C        8.249281893     -3.471561692      0.769761026
H        9.298937424     -3.749737085      0.882869510
C        7.323015055     -4.400407387      0.284340311
H        7.643970041     -5.408963052      0.016756670
C        5.991786354     -4.039486955      0.150743148
H        5.271437372     -4.772334691     -0.218622640
C        5.531733092     -2.758471868      0.499567212
C        4.117662729     -2.388009812      0.319442384
C        3.136541215     -2.940488109     -0.547270888
H        3.330799515     -3.875481105     -1.077221381
C        1.949646774     -2.245829986     -0.852182215
H        1.275147663     -2.678480695     -1.596447566
C        1.630604607     -0.985301318     -0.285347679
C        0.523610528      0.011299887     -0.625500841
H        0.059248933     -0.253264102     -1.588106964
C        1.126781546      1.422603460     -0.734067960
H        0.650442621      2.119407552     -1.426658070
C        2.074340292      1.866927065      0.196036358
C        2.714784221      0.873736714      0.984954862
C        4.074394283      1.029139088      1.384577241
C        4.699454268     -0.241770121      1.398197264
C        3.758906019     -1.191414127      0.923387079
C        2.540481918     -0.511000959      0.663710249
C       -5.579499498      2.866589133     -0.378851529
C       -5.988192328      4.147379712      0.029950274
H       -5.230426885      4.853317823      0.375971179
C       -7.316135452      4.540558720     -0.014389032
H       -7.597269312      5.547711832      0.299364056
C       -8.290501151      3.645765699     -0.468695227
H       -9.338428722      3.949161843     -0.510734428
C       -7.922618529      2.372394416     -0.872675346
H       -8.687065914      1.682784489     -1.236007143
C       -6.584305514      1.942543122     -0.848116941
C       -6.221201371      0.570676933     -1.236642285
C       -7.019513891     -0.603419028     -1.275854394
H       -8.104915698     -0.539204749     -1.176007286
C       -6.437743328     -1.880817182     -1.292427004
H       -7.108035649     -2.738707210     -1.195133897
C       -5.033746391     -2.085715724     -1.300345249
C       -4.265078835     -3.290630790     -0.941180714
C       -4.836957405     -4.571647946     -0.999745888
H       -5.858074624     -4.673848263     -1.372914169
C       -4.135116732     -5.705315295     -0.614643808
H       -4.608803566     -6.686901113     -0.682851885
C       -2.822099212     -5.588537040     -0.153147346
H       -2.259240865     -6.476733453      0.140371719
C       -2.228660724     -4.335313309     -0.082200051
H       -1.195254906     -4.242714806      0.259000759
C       -2.911165622     -3.171501295     -0.464734217
C       -2.235560904     -1.848815542     -0.358842552
C       -1.242112732     -1.453895336      0.544874264
H       -0.760655962     -2.182232548      1.200725008
C       -0.609807192     -0.054229961      0.460767818
H       -0.130004724      0.176612587      1.424764516
C       -1.697091880      0.977597584      0.169989791
C       -1.953775926      2.233109900      0.778180197
H       -1.234086862      2.628122620      1.500593495
C       -3.132422539      2.966747582      0.544135252
H       -3.276459813      3.893564438      1.103522798
C       -4.167825517      2.458651504     -0.285246977
C       -3.869865306      1.268512474     -0.934034764
C       -4.858267297      0.354142101     -1.380317026
C       -4.266218120     -0.931941661     -1.428996246
C       -2.883969547     -0.820812880     -1.095967777
C       -2.657993013      0.550947703     -0.750585392
Li      -3.201110295     -0.514492914      1.000984654

86
[(Na)2(C28H14)2]
Na       3.656696083      0.444382474     -1.272173654
C        4.569302892      4.660141942      0.877047561
H        5.571079706      4.802360660      1.287757266
C        3.856503538      5.760181717      0.420252388
H        4.302088745      6.755844884      0.470395588
C        2.566413884      5.590835405     -0.087276995
H        1.992829254      6.452597231     -0.434211919
C        2.006750593      4.320506936     -0.132448845
H        0.988832463      4.188805292     -0.505925088
C        2.703330981      3.189473453      0.318091817
C        4.030294113      3.364114612      0.842370121
C        4.807541967      2.187920482      1.271206967
C        6.214800469      2.024707969      1.313767499
H        6.861340043      2.899389857      1.203961681
C        6.836309274      0.765880088      1.368935763
H        7.926040473      0.728786821      1.310770957
C        6.069486044     -0.427481195      1.340220536
C        6.488264082     -1.798053874      1.007386683
C        7.833837971     -2.190074564      1.116192193
H        8.558398978     -1.470496224      1.502700945
C        8.255237873     -3.463739466      0.769312384
H        9.306017520     -3.738862471      0.879391269
C        7.329676208     -4.394898086      0.286637557
H        7.652717219     -5.402614260      0.017836458
C        5.996424762     -4.038423250      0.159077727
H        5.276500040     -4.773937764     -0.205874477
C        5.533566373     -2.758878505      0.511471096
C        4.117047891     -2.390805656      0.340334918
C        3.148045481     -2.932349585     -0.541030572
H        3.349094226     -3.855566027     -1.088936652
C        1.959627859     -2.229072690     -0.837138063
H        1.293902861     -2.641501058     -1.601098929
C        1.631081354     -0.989963425     -0.240806422
C        0.540638810      0.004154264     -0.615907010
H        0.097336425     -0.267976162     -1.586817128
C        1.145474306      1.408215173     -0.707877697
H        0.691409986      2.106519549     -1.414774177
C        2.077174630      1.842111374      0.227112815
C        2.689706243      0.859265236      1.062379480
C        4.054771624      1.020886401      1.428679779
C        4.694417597     -0.248143675      1.425236925
C        3.749652677     -1.201586564      0.964591967
C        2.524119864     -0.522403708      0.728999856
C       -5.580533819      2.868431212     -0.388801968
C       -5.989679679      4.148476552      0.023413033
H       -5.230863338      4.857296259      0.361340616
C       -7.319296280      4.537749443     -0.010452167
H       -7.600739921      5.544685939      0.304126186
C       -8.295104414      3.640357868     -0.457039726
H       -9.344028450      3.941190131     -0.492583914
C       -7.926496227      2.367828572     -0.862763825
H       -8.690860785      1.675085992     -1.220453626
C       -6.586374042      1.942923598     -0.848547343
C       -6.221739420      0.571782075     -1.237879164
C       -7.020338547     -0.600741229     -1.249607791
H       -8.103585456     -0.537648753     -1.127735630
C       -6.430463342     -1.875819802     -1.259392040
H       -7.092653891     -2.736386577     -1.132882739
C       -5.027968432     -2.075389843     -1.301146669
C       -4.260233445     -3.282307383     -0.947711636
C       -4.833789665     -4.563161084     -0.988843093
H       -5.860450151     -4.668524915     -1.345822523
C       -4.124869308     -5.693417029     -0.606041818
H       -4.597914033     -6.676157251     -0.659764900
C       -2.804146862     -5.570647826     -0.168649006
H       -2.233896098     -6.456204919      0.118682631
C       -2.210901116     -4.315785389     -0.116836496
H       -1.170924678     -4.219786512      0.203014803
C       -2.902491032     -3.155219949     -0.493339398
C       -2.239958353     -1.825570452     -0.396543002
C       -1.257755799     -1.441411829      0.507668483
H       -0.794161139     -2.171983336      1.174862985
C       -0.625499447     -0.048437630      0.440457497
H       -0.166089693      0.189270675      1.413183889
C       -1.697888940      0.981817302      0.116814499
C       -1.959462769      2.217644883      0.752264656
H       -1.244742533      2.593193494      1.490465683
C       -3.138997741      2.960377099      0.530385458
H       -3.286019936      3.876507251      1.106599591
C       -4.166775123      2.462451174     -0.308741502
C       -3.864477169      1.278492002     -0.976831875
C       -4.858295085      0.360415219     -1.405085411
C       -4.253583059     -0.924333071     -1.472966165
C       -2.866866927     -0.806805804     -1.176800668
C       -2.647088160      0.561512029     -0.820133893
Na      -3.721057594     -0.430906365      1.203432192

86
[(Rb)2(C28H14)2]
Rb       4.225906256      0.494352213     -1.594802410
C        4.603728225      4.667370258      0.869817815
H        5.605907566      4.802016516      1.282755112
C        3.904000237      5.772588748      0.405262512
H        4.360190524      6.763842898      0.449573919
C        2.611286456      5.613233400     -0.099362620
H        2.045697442      6.478615615     -0.450864598
C        2.037685468      4.348686403     -0.133002383
H        1.016923271      4.225909237     -0.501615336
C        2.720789119      3.210763248      0.322426325
C        4.051193396      3.375922492      0.844358934
C        4.821982429      2.198569111      1.287332877
C        6.227576306      2.031585974      1.320489464
H        6.876750738      2.903582662      1.201705810
C        6.846528846      0.768257824      1.379127971
H        7.935839309      0.725490498      1.314193639
C        6.073530712     -0.421728493      1.366122416
C        6.492774274     -1.792198962      1.028412867
C        7.837055906     -2.188541033      1.143112892
H        8.560485949     -1.475020021      1.543245075
C        8.257719563     -3.460775274      0.789156223
H        9.306557635     -3.740743348      0.906482715
C        7.332477949     -4.385840734      0.293518014
H        7.654008705     -5.393089735      0.021000575
C        6.000693898     -4.025122155      0.161490826
H        5.279538588     -4.755892766     -0.210565337
C        5.538618663     -2.746901120      0.520619241
C        4.124863289     -2.371096928      0.341467830
C        3.168701938     -2.895127317     -0.563022442
H        3.375062731     -3.812219424     -1.120076252
C        1.979060591     -2.187861277     -0.859261015
H        1.319475786     -2.593125257     -1.632637759
C        1.649009926     -0.957282263     -0.255279505
C        0.549519186      0.030972779     -0.614944211
H        0.118687282     -0.223163648     -1.596968280
C        1.119251249      1.451067037     -0.662827349
H        0.659435385      2.151141979     -1.364347537
C        2.080400791      1.869220774      0.236662836
C        2.711698120      0.877921723      1.050843061
C        4.062558253      1.033320440      1.446446044
C        4.697612490     -0.242683788      1.459106461
C        3.754920568     -1.189371620      0.980926690
C        2.543703767     -0.497283367      0.715246384
C       -5.584395335      2.857508422     -0.396458566
C       -5.989565135      4.136910504      0.022504369
H       -5.227037018      4.840945811      0.362168020
C       -7.317867154      4.531009713     -0.009155360
H       -7.595486547      5.537878993      0.309194505
C       -8.296827652      3.639736092     -0.461948463
H       -9.344288285      3.945761022     -0.499085534
C       -7.932018920      2.368241983     -0.875289399
H       -8.698290895      1.681790450     -1.241486934
C       -6.593039078      1.938249026     -0.861916525
C       -6.230895608      0.566701275     -1.256630786
C       -7.035363360     -0.602314275     -1.248568268
H       -8.117097715     -0.532966060     -1.115490883
C       -6.448957379     -1.882424542     -1.257739704
H       -7.113385576     -2.739996185     -1.119588282
C       -5.049225750     -2.086642122     -1.314426330
C       -4.286112777     -3.295256944     -0.950427671
C       -4.872560616     -4.571386596     -0.983184661
H       -5.899905546     -4.668276056     -1.341264123
C       -4.175839721     -5.707607913     -0.595346959
H       -4.658898466     -6.685814803     -0.644438348
C       -2.852590158     -5.595423378     -0.162271200
H       -2.290008199     -6.485047234      0.128270372
C       -2.245881722     -4.346519975     -0.122191587
H       -1.203131471     -4.260224199      0.191144527
C       -2.924125985     -3.178515667     -0.502058712
C       -2.246319234     -1.855330796     -0.413386486
C       -1.231506577     -1.486914151      0.448174980
H       -0.757764702     -2.219763694      1.105806062
C       -0.632524242     -0.078353390      0.425320245
H       -0.183727981      0.140253416      1.408243966
C       -1.713398487      0.947322566      0.119866708
C       -1.972036457      2.176420238      0.761376107
H       -1.259406945      2.545990535      1.504843977
C       -3.153061942      2.923826368      0.543213854
H       -3.301444611      3.835295266      1.127278040
C       -4.173072446      2.442852396     -0.313882452
C       -3.873017276      1.265116325     -0.996013005
C       -4.867947721      0.354605916     -1.437141505
C       -4.268453139     -0.937728189     -1.489678516
C       -2.893767096     -0.827841500     -1.167932644
C       -2.668638791      0.534095589     -0.812365938
Rb      -4.255803577     -0.464432105      1.563772392

43
[(K)(C28H14)]
K        0.040562023      0.455576905      1.253312343
C       -3.703164533     -2.497532538     -0.181206204
H       -3.353742772     -3.531279713     -0.134090814
C       -5.037007691     -2.215958902      0.078406506
H       -5.726807021     -3.023434320      0.331213899
C       -5.491620524     -0.896134371      0.000696427
H       -6.540893646     -0.663911713      0.194451712
C       -4.611695818      0.119811677     -0.339127717
H       -4.980228459      1.144848808     -0.418208586
C       -3.254126735     -0.129377971     -0.613460015
C       -2.783714062     -1.494198349     -0.526542691
C       -1.355132404     -1.813761809     -0.736142833
C       -0.593852218     -2.890478763     -0.224057728
H       -1.092004194     -3.730302281      0.266262257
C        0.825774978     -2.866163999     -0.201993451
H        1.336869205     -3.688740792      0.303963686
C        1.565487986     -1.763875833     -0.691090588
C        2.975093512     -1.395951925     -0.437058366
C        3.916034831     -2.367015329     -0.058907583
H        3.600177417     -3.411842119     -0.019692357
C        5.230562599     -2.040289672      0.242977597
H        5.938276182     -2.823523185      0.521285235
C        5.643053668     -0.706119913      0.175109084
H        6.677170529     -0.438413073      0.401791753
C        4.741092360      0.278962420     -0.196249862
H        5.077556564      1.315669958     -0.266746233
C        3.401928104     -0.016150667     -0.512629918
C        2.448251161      1.045142615     -0.861917561
C        2.468304619      2.422763612     -0.525632582
H        3.380076930      2.871955459     -0.122504660
C        1.318162953      3.235175333     -0.584381514
H        1.393473432      4.266183640     -0.229152564
C        0.032763808      2.703906333     -0.948121912
C       -1.279945899      3.190789240     -0.621918076
H       -1.400393554      4.218163282     -0.268689375
C       -2.403181247      2.339813475     -0.597010251
H       -3.341147740      2.757359236     -0.220766646
C       -2.326334523      0.964035398     -0.932464114
C       -1.077805966      0.545526661     -1.425206275
C       -0.615377501     -0.787223942     -1.327588889
C        0.809873928     -0.763062130     -1.306112514
C        1.229807745      0.584642561     -1.391261665
C        0.062371604      1.390881763     -1.435407377

43
[(Li)(C28H14)]
Li       0.052435269      0.306248248      0.484368672
C       -3.717238256     -2.497205690     -0.163394025
H       -3.367143662     -3.530285775     -0.111155678
C       -5.055191964     -2.217874921      0.076292916
H       -5.747232718     -3.026814137      0.317743980
C       -5.509824203     -0.898726972     -0.003205984
H       -6.561788826     -0.668194502      0.177169035
C       -4.625496009      0.119605728     -0.323955876
H       -4.993510990      1.144910875     -0.399463928
C       -3.264318129     -0.125292922     -0.579815357
C       -2.792911273     -1.493780494     -0.492041203
C       -1.362747781     -1.824915045     -0.688114379
C       -0.595470203     -2.916047749     -0.223100621
H       -1.086617589     -3.773641882      0.242132924
C        0.828999737     -2.892068981     -0.201279605
H        1.334267240     -3.732833782      0.279365926
C        1.572945469     -1.775492021     -0.642962248
C        2.984383626     -1.396527673     -0.402994153
C        3.932255638     -2.368633628     -0.048295482
H        3.617304291     -3.413642040     -0.010163048
C        5.251623309     -2.043772397      0.233611705
H        5.963358126     -2.828978780      0.495332797
C        5.662320824     -0.709340874      0.171653739
H        6.698995197     -0.442767472      0.387285682
C        4.753898619      0.278835337     -0.175218589
H        5.088227974      1.316618082     -0.237110259
C        3.410895364     -0.012367598     -0.474152591
C        2.459463832      1.059463779     -0.803888686
C        2.478170142      2.447047306     -0.512520537
H        3.392774042      2.911203695     -0.134079165
C        1.325775916      3.260105184     -0.575763154
H        1.412897086      4.298730355     -0.248285763
C        0.031238649      2.728370949     -0.902416442
C       -1.291200587      3.216446541     -0.622119158
H       -1.425438397      4.252219810     -0.301645501
C       -2.416458991      2.364590350     -0.595752076
H       -3.358983639      2.797104864     -0.249739639
C       -2.340247242      0.977904326     -0.882137297
C       -1.077087232      0.553002338     -1.333123214
C       -0.616195278     -0.781177022     -1.245811489
C        0.809163018     -0.756986013     -1.223498217
C        1.226928292      0.592248381     -1.296249678
C        0.061330939      1.399177289     -1.347374753

43
[(Na)(C28H14)]
Na       0.042367955      0.444736477      0.905063603
C       -3.707923573     -2.498636698     -0.176502459
H       -3.358936117     -3.532548755     -0.129127328
C       -5.042926097     -2.217177191      0.077159123
H       -5.733916850     -3.024916237      0.325594506
C       -5.497041723     -0.897315157      0.000737690
H       -6.547128868     -0.665404137      0.190341751
C       -4.615275616      0.119340539     -0.332141474
H       -4.983451265      1.144521290     -0.409242695
C       -3.256757178     -0.129371900     -0.600344771
C       -2.786692515     -1.494939512     -0.514561874
C       -1.357206418     -1.816301332     -0.718804080
C       -0.593994070     -2.895854927     -0.216283728
H       -1.090283407     -3.739871262      0.268125127
C        0.826001702     -2.871546855     -0.194100269
H        1.335417869     -3.698344435      0.306050740
C        1.567311049     -1.766296594     -0.673312108
C        2.977884981     -1.396638621     -0.424564339
C        3.920966339     -2.368132452     -0.054249176
H        3.605564883     -3.413118653     -0.014901865
C        5.236919927     -2.041504994      0.241204741
H        5.946130157     -2.824992068      0.514537969
C        5.648958011     -0.707334140      0.174829937
H        6.684158503     -0.439963267      0.397021223
C        4.744720805      0.278513406     -0.188900955
H        5.080682075      1.315266445     -0.257185739
C        3.404280025     -0.016107941     -0.498711868
C        2.450179323      1.047659012     -0.841862742
C        2.470029256      2.427630471     -0.514739634
H        3.381867514      2.879338524     -0.114861070
C        1.319866408      3.240292528     -0.577151313
H        1.396845098      4.272612934     -0.227028208
C        0.032495510      2.708798500     -0.934396063
C       -1.282182902      3.195923683     -0.615570540
H       -1.404370536      4.224691504     -0.267840914
C       -2.405485397      2.344637250     -0.587264768
H       -3.343577836      2.764825400     -0.214660056
C       -2.328827028      0.966371692     -0.913552374
C       -1.078460918      0.546888120     -1.403319567
C       -0.615778610     -0.786375773     -1.303833803
C        0.809907281     -0.762194700     -1.282026391
C        1.230008187      0.586076757     -1.368555745
C        0.062203923      1.393227398     -1.416939978

43
[(Rb)(C28H14)]
Rb       0.039612036      0.437644946      1.436609516
C       -3.702504612     -2.497037718     -0.182083080
H       -3.353112093     -3.530953183     -0.134807805
C       -5.036147848     -2.215710421      0.079085100
H       -5.725919096     -3.023270720      0.331898418
C       -5.491106896     -0.895767404      0.001211918
H       -6.540568574     -0.663600708      0.194362015
C       -4.611401415      0.119833190     -0.340077279
H       -4.980152924      1.144805497     -0.419592222
C       -3.253804120     -0.128739210     -0.615760493
C       -2.783105456     -1.494081807     -0.529289842
C       -1.355157719     -1.815095696     -0.741280023
C       -0.593767945     -2.895197719     -0.235190259
H       -1.091017173     -3.739443231      0.248527711
C        0.826160342     -2.870867503     -0.213302315
H        1.336764243     -3.697889493      0.285974151
C        1.565697592     -1.765280013     -0.696632189
C        2.974455728     -1.395881866     -0.440132611
C        3.915152017     -2.366511600     -0.059654118
H        3.599392455     -3.411464676     -0.020167998
C        5.229265185     -2.039802119      0.244190420
H        5.936903503     -2.823024340      0.522881530
C        5.642258041     -0.705592396      0.175967572
H        6.676585648     -0.437822443      0.402359875
C        4.740694042      0.278984073     -0.197399754
H        5.077287261      1.315510158     -0.268409260
C        3.401627082     -0.015561239     -0.515428761
C        2.449291335      1.046528440     -0.865575389
C        2.470594231      2.426176663     -0.535344749
H        3.384106500      2.878607720     -0.139263800
C        1.319771126      3.238091005     -0.593793119
H        1.397617519      4.271444464     -0.245659041
C        0.032752476      2.705630277     -0.951723941
C       -1.281294957      3.193551291     -0.630718978
H       -1.403880829      4.223231305     -0.284535920
C       -2.405175706      2.343028386     -0.605830036
H       -3.344631308      2.763886895     -0.236357909
C       -2.327232287      0.965344838     -0.935358665
C       -1.077470217      0.545937233     -1.422027928
C       -0.615403759     -0.786534891     -1.327690057
C        0.809866281     -0.762345109     -1.306443841
C        1.229312025      0.585066902     -1.388456071
C        0.062238126      1.390636555     -1.430952258

