324
q55j_BaPenta
Ba      5.166900   17.325000    6.054391
O       6.401582   15.355725    4.684471
O       6.193253   15.784923    8.076457
O       7.160290   18.250155    7.946302
O       6.804187   19.762050    5.665300
O       7.267968   17.722551    3.906838
N       6.451805   12.727176    4.459035
H       6.200280   13.398000    4.915125
N       5.752413   13.592271    9.462028
H       5.766260   13.883100    8.745628
N       5.330794   11.751432    7.144780
C       7.394867   12.936693    3.602595
H       7.772671   12.177904    3.174457
C       7.904117   14.199108    3.253593
C       8.975939   14.275800    2.330428
H       9.338386   13.477741    1.961547
C       9.484362   15.467760    1.972091
H      10.219591   15.506037    1.370606
C       8.936670   16.657410    2.483923
H       9.299242   17.494462    2.217930
C       7.887790   16.624146    3.357937
C       7.344232   15.386679    3.813204
C       7.841081   19.004832    3.590513
H       7.834178   19.151887    2.611552
H       8.777261   19.050431    3.909200
C       7.006110   20.044101    4.278630
H       7.448913   20.925112    4.189417
H       6.125877   20.100835    3.829075
C       7.994848   19.868772    6.429753
H       8.367485   20.781730    6.341939
H       8.667888   19.226338    6.091213
C       7.701781   19.581177    7.861454
H       8.530986   19.646157    8.398329
H       7.048912   20.237102    8.213421
C       7.168557   17.644704    9.181399
C       7.620351   18.216660   10.337414
H       7.918522   19.119708   10.331181
C       7.647012   17.479770   11.539286
H       7.979223   17.883558   12.333065
C       7.204725   16.209270   11.567843
H       7.222024   15.725417   12.384825
C       6.711596   15.582798   10.387664
C       6.654761   16.307676    9.158608
C       6.240995   14.260554   10.458233
H       6.284480   13.823571   11.300559
C       5.218569   12.245310    9.577080
H       4.230844   12.275710    9.513486
H       5.456887   11.870674   10.462077
C       5.762127   11.355960    8.495204
H       6.750906   11.371691    8.533591
H       5.468027   10.426185    8.666189
C       6.136210   11.002530    6.187017
H       5.923086   10.040092    6.280322
H       7.091095   11.121472    6.415941
C       5.931601   11.401929    4.750922
H       6.381659   10.742401    4.165390
H       4.964378   11.381347    4.543580
C       3.904110   11.448360    6.955314
H       3.381033   11.893358    7.655321
H       3.766525   10.479708    7.011852
H       3.615652   11.769866    6.077099
O       3.932218   19.294275    4.684471
O       4.140547   18.865077    8.076457
O       3.173510   16.399845    7.946302
O       3.529613   14.887950    5.665300
O       3.065832   16.927449    3.906838
N       3.881995   21.922824    4.459035
H       4.133520   21.252000    4.915125
N       4.581387   21.057729    9.462028
H       4.567540   20.766900    8.745628
N       5.003006   22.898568    7.144780
C       2.938933   21.713307    3.602595
H       2.561129   22.472096    3.174457
C       2.429683   20.450892    3.253593
C       1.357861   20.374200    2.330428
H       0.995414   21.172259    1.961547
C       0.849438   19.182240    1.972091
H       0.114209   19.143963    1.370606
C       1.397130   17.992590    2.483923
H       1.034558   17.155538    2.217930
C       2.446010   18.025854    3.357937
C       2.989568   19.263321    3.813204
C       2.492719   15.645168    3.590513
H       2.499622   15.498113    2.611552
H       1.556539   15.599569    3.909200
C       3.327690   14.605899    4.278630
H       2.884887   13.724888    4.189417
H       4.207923   14.549165    3.829075
C       2.338952   14.781228    6.429753
H       1.966315   13.868270    6.341939
H       1.665912   15.423662    6.091213
C       2.632019   15.068823    7.861454
H       1.802814   15.003843    8.398329
H       3.284888   14.412899    8.213421
C       3.165243   17.005296    9.181399
C       2.713449   16.433340   10.337414
H       2.415278   15.530292   10.331181
C       2.686788   17.170230   11.539286
H       2.354577   16.766442   12.333065
C       3.129075   18.440730   11.567843
H       3.111776   18.924583   12.384825
C       3.622204   19.067202   10.387664
C       3.679039   18.342324    9.158608
C       4.092805   20.389446   10.458233
H       4.049320   20.826429   11.300559
C       5.115231   22.404690    9.577080
H       6.102956   22.374290    9.513486
H       4.876913   22.779326   10.462077
C       4.571673   23.294040    8.495204
H       3.582894   23.278309    8.533591
H       4.865773   24.223815    8.666189
C       4.197590   23.647470    6.187017
H       4.410714   24.609908    6.280322
H       3.242705   23.528528    6.415941
C       4.402199   23.248071    4.750922
H       3.952141   23.907599    4.165390
H       5.369422   23.268653    4.543580
C       6.429690   23.201640    6.955314
H       6.952767   22.756642    7.655321
H       6.567275   24.170292    7.011852
H       6.718148   22.880134    6.077099
Ba     15.500700   17.325000   19.686037
O      16.668419   15.879171   21.688608
O      16.811646   15.286656   18.516293
O      14.507208   15.819342   17.283942
O      12.731862   16.535211   19.284864
O      14.052521   15.595734   21.495298
N      18.866625   15.608208   23.072806
H      18.559505   15.719550   22.367938
N      18.921188   13.742883   18.780172
H      18.290826   14.291970   19.152513
N      20.642386   15.311604   20.734964
C      18.100684   15.229830   24.033589
H      18.511370   14.982267   24.854388
C      16.682887   15.153600   23.952860
C      15.945053   14.758590   25.089929
H      16.402097   14.528861   25.891232
C      14.580992   14.700840   25.046544
H      14.089888   14.456257   25.821734
C      13.903095   15.010380   23.846046
H      12.954018   14.969401   23.815429
C      14.602486   15.366351   22.731218
C      16.034544   15.495018   22.732042
C      12.635757   15.398691   21.364045
H      12.144757   16.154500   21.773758
H      12.362098   14.562563   21.817856
C      12.333804   15.316917   19.899118
H      12.824783   14.558336   19.494595
H      11.364597   15.169839   19.761357
C      12.371212   16.617909   17.905334
H      12.558812   17.533801   17.579398
H      11.397603   16.460852   17.818647
C      13.103465   15.631539   17.035165
H      12.834104   14.706245   17.261755
H      12.897843   15.795341   16.080697
C      15.353340   14.911050   16.685614
C      15.095615   14.259168   15.510103
H      14.278480   14.423247   15.055797
C      16.019457   13.351800   14.961476
H      15.834172   12.927984   14.131617
C      17.174776   13.079913   15.616094
H      17.790071   12.457484   15.247789
C      17.473009   13.724403   16.859429
C      16.573142   14.682129   17.408330
C      18.607660   13.309527   17.594501
H      19.182447   12.668271   17.193355
C      20.047572   13.222440   19.561649
H      20.456129   12.455358   19.086722
H      19.723173   12.902782   20.441127
C      21.083019   14.310450   19.762648
H      21.928406   13.901557   20.075541
H      21.261463   14.753970   18.895856
C      20.979887   14.867160   22.084289
H      21.962198   14.908417   22.200550
H      20.701536   13.923872   22.192037
C      20.326585   15.696450   23.155182
H      20.625004   15.378502   24.044326
H      20.605494   16.640200   23.057292
C      21.287628   16.590420   20.427150
H      21.055448   16.860782   19.513981
H      22.258902   16.492499   20.502497
H      20.976891   17.272471   21.058456
O      14.332981   18.770829   21.688608
O      14.189754   19.363344   18.516293
O      16.494192   18.830658   17.283942
O      18.269538   18.114789   19.284864
O      16.948879   19.054266   21.495298
N      12.134775   19.041792   23.072806
H      12.441895   18.930450   22.367938
N      12.080212   20.907117   18.780172
H      12.710574   20.358030   19.152513
N      10.359014   19.338396   20.734964
C      12.900716   19.420170   24.033589
H      12.490030   19.667733   24.854388
C      14.318513   19.496400   23.952860
C      15.056347   19.891410   25.089929
H      14.599303   20.121140   25.891232
C      16.420408   19.949160   25.046544
H      16.911512   20.193743   25.821734
C      17.098305   19.639620   23.846046
H      18.047382   19.680599   23.815429
C      16.398914   19.283649   22.731218
C      14.966856   19.154982   22.732042
C      18.365643   19.251309   21.364045
H      18.856643   18.495500   21.773758
H      18.639302   20.087437   21.817856
C      18.667596   19.333083   19.899118
H      18.176617   20.091664   19.494595
H      19.636803   19.480161   19.761357
C      18.630188   18.032091   17.905334
H      18.442588   17.116199   17.579398
H      19.603797   18.189148   17.818647
C      17.897935   19.018461   17.035165
H      18.167296   19.943755   17.261755
H      18.103557   18.854659   16.080697
C      15.648060   19.738950   16.685614
C      15.905785   20.390832   15.510103
H      16.722920   20.226753   15.055797
C      14.981943   21.298200   14.961476
H      15.167228   21.722016   14.131617
C      13.826624   21.570087   15.616094
H      13.211329   22.192516   15.247789
C      13.528391   20.925597   16.859429
C      14.428258   19.967871   17.408330
C      12.393740   21.340473   17.594501
H      11.818953   21.981729   17.193355
C      10.953828   21.427560   19.561649
H      10.545271   22.194642   19.086722
H      11.278227   21.747218   20.441127
C       9.918381   20.339550   19.762648
H       9.072994   20.748443   20.075541
H       9.739937   19.896030   18.895856
C      10.021513   19.782840   22.084289
H       9.039202   19.741583   22.200550
H      10.299864   20.726129   22.192037
C      10.674815   18.953550   23.155182
H      10.376396   19.271498   24.044326
H      10.395906   18.009800   23.057292
C       9.713772   18.059580   20.427150
H       9.945952   17.789218   19.513981
H       8.742498   18.157501   20.502497
H      10.024509   17.377529   21.058456
S      10.231909   10.838289    9.444729
F       9.196049   12.877326   10.738862
F       8.222398   11.002992   11.102966
F      10.112657   11.425029   11.994553
O      10.360255    9.464301    9.821189
O      11.464938   11.559471    9.354115
O       9.317987   11.110407    8.380151
C       9.405825   11.573100   10.889336
S      10.522289    9.780309    3.368096
F       9.273552    9.443280    1.119495
F      10.856690   10.840830    1.048926
F      11.303110    8.745660    1.138442
O      11.877876   10.146675    3.636918
O      10.168666    8.451828    3.761306
O       9.554631   10.755360    3.693758
C      10.480540    9.674280    1.556914
O      12.350958   16.096080   13.520988
C      10.402003   14.779380   13.869440
H       9.463921   14.761385   13.589223
H      10.459025   14.620591   14.834644
H      10.898294   14.079057   13.394210
C      10.982763   16.089150   13.553664
H      10.641665   16.384045   12.672703
H      10.676820   16.743504   14.229727
C      12.840780   17.375820   13.257109
H      12.110408   18.028303   13.397505
H      13.101564   17.421604   12.301817
C      13.960964   17.766210   14.050668
H      13.642290   18.156230   14.892692
H      14.492183   18.428787   13.564345
H      14.513429   16.980463   14.244802
O       5.962603   14.412090   14.522959
C       6.725237   12.148290   14.945825
H       6.304879   11.277489   15.101132
H       7.122489   12.473538   15.780902
H       7.423678   12.058593   14.264929
C       5.724925   13.093080   14.490009
H       5.508577   12.859239   13.551220
H       4.904773   12.930572   15.020183
C       4.856886   15.195180   14.306035
H       4.102457   14.833850   14.836374
H       4.606746   15.135836   13.350551
C       5.040828   16.613520   14.657507
H       4.297331   17.139969   14.295655
H       5.884727   16.937659   14.277999
H       5.064017   16.709293   15.632762
O       4.371197   20.237910   14.522959
C       3.608563   22.501710   14.945825
H       4.028921   23.372511   15.101132
H       3.211311   22.176462   15.780902
H       2.910122   22.591407   14.264929
C       4.608875   21.556920   14.490009
H       4.825223   21.790761   13.551220
H       5.429027   21.719429   15.020183
C       5.476914   19.454820   14.306035
H       6.231343   19.816150   14.836374
H       5.727054   19.514164   13.350551
C       5.292972   18.036480   14.657507
H       6.036469   17.510031   14.295655
H       4.449073   17.712341   14.277999
H       5.269783   17.940707   15.632762
H      12.169021   17.856369   12.710624
H      13.658080   17.284737   12.704143
C      13.154927   18.182010   14.385665
H      12.336656   18.374294   14.888161
H      13.558669   19.023358   14.084140
H      13.788451   17.705041   14.961806
O       6.107276   13.074600   13.696449
C       7.403134   11.321310   14.781072
H       8.201007   11.282525   15.349277
H       7.562358   10.810038   13.960054
H       6.640004   10.941061   15.261272
C       7.130322   12.656490   14.451566
H       7.047714   13.138171   15.313416
H       7.949813   13.004445   14.018129
C       4.997426   13.508880   14.231896
H       5.249529   14.121353   14.965540
H       4.554416   12.727869   14.649435
C       3.999181   14.185710   13.441083
H       3.698157   13.595251   12.717790
H       4.383474   15.001094   13.056879
H       3.235781   14.420083   14.008876

91
q75k_L5UO2
U       2.714291    6.432140    6.194450
O       1.201359    7.527610    4.941253
O       2.799777    8.195833    7.557669
O       2.398886   10.815322    7.734558
O       1.014853   12.071009    5.689634
O       0.196930    9.861833    4.200649
O       1.426275    5.717024    7.176675
O       4.053334    7.005275    5.168683
N       2.037236    4.966738    4.208424
N       4.487798    6.021827    8.041686
N       3.738552    4.036695    6.160044
C       1.726873    5.403102    3.057668
H       1.747081    4.767404    2.352519
C       1.340268    6.764298    2.686394
C       1.158321    7.046958    1.331534
H       1.354387    6.380571    0.683417
C       0.711793    8.242726    0.936933
H       0.624568    8.423290    0.008572
C       0.373601    9.220964    1.852484
H       0.041942   10.057767    1.547495
C       0.515822    8.990407    3.215119
C       1.045604    7.750351    3.658316
C      -0.129600   11.195675    3.823543
H      -0.981617   11.208245    3.319134
H       0.581689   11.570180    3.246474
C      -0.258649   12.001972    5.061772
H      -0.577420   12.913179    4.841787
H      -0.915343   11.581864    5.673189
C       0.957130   12.528214    7.013392
H       0.224264   12.072754    7.498848
H       0.783050   13.502948    7.028573
C       2.268783   12.231226    7.670412
H       3.011203   12.620659    7.142658
H       2.292303   12.619590    8.580053
C       3.514442   10.317736    8.342982
C       4.431445   11.079745    9.040822
H       4.321055   12.021224    9.100284
C       5.519667   10.462323    9.662853
H       6.142135   10.985608   10.153110
C       5.694084    9.115455    9.569548
H       6.430325    8.708763   10.009868
C       4.811429    8.322184    8.836718
C       3.688070    8.909647    8.203025
C       5.068868    6.907582    8.770628
H       5.758525    6.586509    9.340446
C       5.034325    4.665842    8.189418
H       5.140715    4.456387    9.151971
H       5.926386    4.620408    7.764766
C       2.246221    3.497427    4.299785
H       2.931753    3.220772    3.642124
H       1.401639    3.030426    4.077662
C       4.115978    3.648527    7.549893
H       4.568050    2.767865    7.532029
H       3.296210    3.558792    8.097882
C       2.694339    3.096233    5.699353
H       1.923058    3.120239    6.320586
H       3.053787    2.173850    5.687029
C       4.945050    3.944212    5.296977
H       4.701820    4.153550    4.371513
H       5.309851    3.035845    5.342133
H       5.619585    4.582854    5.610247
N      -1.689757    6.795560    8.790066
C      -1.209390    7.646145    8.201081
C      -0.553169    8.705142    7.442982
H       0.350318    8.852685    7.802943
H      -1.069665    9.532502    7.515604
H      -0.484706    8.441865    6.500995
H       2.140090    3.034725    3.431236
H       1.684846    3.067146    4.992960
C       5.067449    4.011946    6.819008
H       5.724906    4.478973    6.248100
H       5.363946    3.069113    6.915345
C       3.697507    3.660250    4.719655
H       4.184597    2.805471    4.581253
H       4.133208    4.357130    4.172832
C       2.704752    3.100140    6.667388
H       2.745383    3.074336    7.652528
H       2.869907    2.202832    6.316115
H       1.817566    3.406142    6.391537
N      -2.040274    7.131626    7.989202
C      -1.332932    7.996539    7.744278
C      -0.435784    9.078983    7.367172
H      -0.534529    9.272455    6.411500
H       0.493470    8.807473    7.546433
H      -0.644451    9.879600    7.888103
N      -2.530750    7.476809    7.291362
C      -1.540128    8.025195    7.444926
C      -0.282345    8.727286    7.717064
H       0.109400    9.028130    6.880239
H       0.332695    8.109993    8.171846
H      -0.463583    9.492187    8.300606

84
q50k_L5UO2Na
U       2.161641    9.387560   12.677496
Na      5.725764    8.870392   12.514138
O       4.037384   10.550379   12.198943
O       3.609901    7.649478   12.472136
O       5.811981    6.789041   11.336616
O       7.947219    8.455571   11.574499
O       6.318645   10.529677   10.907312
O       2.524944    9.447985   14.399361
O       1.655508    9.343180   10.981650
N       1.519005   11.845563   12.565059
N       0.820451    7.236727   12.894007
N      -0.320245    9.783102   13.341896
C       2.196182   12.818568   12.089293
H       1.778712   13.671138   12.118731
C       3.519884   12.782339   11.511312
C       3.957405   13.948134   10.864567
H       3.402775   14.719810   10.868321
C       5.171869   13.992126   10.228973
H       5.444021   14.786226    9.783314
C       6.016441   12.870324   10.236407
H       6.859973   12.903629    9.800226
C       5.607558   11.703235   10.885010
C       4.363526   11.652773   11.546622
C       7.685643   10.534852   10.461281
H       8.258366   11.000627   11.121072
H       7.759869   11.004793    9.593361
C       8.109127    9.129688   10.320038
H       7.562466    8.682597    9.625772
H       9.057911    9.092230   10.038276
C       8.151219    7.034880   11.505736
H       8.215247    6.674454   12.426009
H       9.012379    6.855793   11.051491
C       7.043616    6.305126   10.767927
H       7.081157    6.504618    9.798312
H       7.125068    5.327243   10.894581
C       4.645930    6.114924   11.005810
C       4.592672    5.074637   10.106315
H       5.366317    4.828383    9.612614
C       3.392961    4.387581    9.924185
H       3.337813    3.684222    9.287161
C       2.292404    4.731756   10.671287
H       1.502478    4.208882   10.603565
C       2.312824    5.848383   11.537330
C       3.502738    6.580725   11.686007
C       1.102193    6.143390   12.263989
H       0.440868    5.462273   12.280380
C       8.063454    8.442632   16.438094
C      -0.529925    7.304009   13.520309
H      -0.455222    7.319122   14.506985
H      -1.075329    6.522564   13.253954
C      -1.173525    8.621189   13.001798
H      -1.287008    8.570494   12.019081
H      -2.067949    8.736242   13.409061
C      -0.807143   11.004534   12.706303
H      -1.716818   11.210586   13.038670
H      -0.859515   10.870591   11.727432
C       0.131206   12.175505   13.016666
H      -0.187426   12.989310   12.551957
H       0.130389   12.354631   13.990128
C      -0.454234    9.975892   14.886278
H      -0.130646    9.173111   15.345876
H      -1.394580   10.127730   15.117341
H       0.079188   10.749509   15.166943
S       7.192807    9.759812   15.540271
O       6.378057    9.021001   14.663263
O       6.601184   10.537440   16.553318
O       8.250046   10.459807   14.819374
F       8.904750    8.947249   17.294844
F       8.743679    7.680531   15.640814
F       7.262046    7.681825   17.123866
H      -1.234489    7.192592   12.833886
H      -0.632442    6.591425   14.198833
H       0.136996   13.032047   13.512113
H      -0.459521   12.279016   12.228566
C      -0.631167    8.643185   14.155903
H      -1.554803    8.755572   14.493604
H      -0.027744    8.658984   14.940620
C      -1.220260    9.784396   12.027964
H      -0.905074   10.481221   11.415694
H      -2.153569    9.960352   12.270661
H      -1.157457    8.910322   11.587843
C      -0.389035   11.114515   13.877133
H       0.122276   11.132008   14.728309
H      -1.328874   11.319221   14.091433

92
v16f-L5UO2Na'
U       5.287897    3.552786    5.904373
Na      1.727046    4.073385    6.068311
O       3.845619    5.283671    6.111941
O       3.415241    2.397784    6.381149
O       1.122934    2.414616    7.664062
O      -0.496565    4.492609    6.997541
O       1.642463    6.164067    7.248183
O       4.939869    3.498279    4.149510
O       5.791662    3.601855    7.621360
N       6.629632    5.701859    5.709058
N       5.939919    1.104379    6.011685
N       7.766556    3.161657    5.233767
C       6.353456    6.777755    6.318024
H       7.020776    7.453679    6.303301
C       5.127520    7.092367    7.040243
C       5.159968    8.213577    7.905421
H       5.950922    8.734551    7.976566
C       4.060635    8.547609    8.635066
H       4.118260    9.249635    9.271158
C       2.866249    7.882134    8.464259
H       2.095007    8.144336    8.953938
C       2.804939    6.828248    7.569375
C       3.940841    6.366040    6.891715
C       0.408908    6.619801    7.818160
H       0.314421    7.599216    7.702643
H       0.372912    6.408946    8.783762
C      -0.684730    5.892180    7.075519
H      -1.547944    6.073308    7.522812
H      -0.740709    6.256029    6.155683
C      -0.663709    3.814186    8.245179
H      -1.613832    3.849739    8.520105
H      -0.123176    4.262463    8.943634
C      -0.231190    2.390016    8.111504
H      -0.298525    1.925581    8.982901
H      -0.801946    1.916557    7.455751
C       1.850216    1.231260    7.697481
C       1.429772    0.069914    8.330583
H       0.579690    0.032795    8.752459
C       2.284355   -1.055180    8.339866
H       2.021923   -1.851201    8.787011
C       3.474457   -0.993035    7.706764
H       4.023907   -1.768612    7.695439
C       3.933413    0.157953    7.069949
C       3.080545    1.301174    7.034673
C       5.258261    0.138533    6.488832
H       5.679135   -0.712098    6.458309
C       7.317347    0.763873    5.567956
H       7.319960    0.583405    4.594446
H       7.627963   -0.051374    6.034985
C       7.956891    5.616409    5.070386
H       8.508299    6.401528    5.313509
H       7.865247    5.587174    4.085049
C       8.260359    1.929103    5.879866
H       8.312114    2.063001    6.858723
H       9.169382    1.719698    5.547571
C       8.610032    4.324298    5.584666
H       9.507523    4.219492    5.180576
H       8.717643    4.373095    6.567923
C       7.909749    2.957095    3.711352
H       7.717851    3.800372    3.250097
H       7.277924    2.270438    3.413831
H       8.824168    2.672649    3.505733
S       0.252591    3.169426    3.055971
C      -0.629123    4.452473    2.179653
F      -1.489214    3.966961    1.308906
F      -1.275019    5.274608    2.952001
F       0.193472    5.242240    1.461148
O       1.111229    3.900931    3.898869
O       0.853154    2.391311    2.031125
O      -0.778056    2.470288    3.739201
H       7.310983   -0.092584    5.072169
H       7.911496    0.665256    6.353652
H       8.665098    5.735081    5.752094
H       8.052034    6.334605    4.396179
C       7.827580    1.882494    4.665646
H       8.770006    1.689804    4.426052
H       7.300393    1.881497    3.829655
C       8.115129    4.233669    4.390869
H       7.540017    4.213316    3.584304
H       9.051797    4.129782    4.099289
C       8.627995    3.178489    6.540817
H       9.577775    3.113987    6.307237
H       8.378830    2.417645    7.106413
H       8.467532    4.013583    7.027767
S       0.716619    3.504753    2.725495
C      -0.527234    4.570291    1.992136
F      -0.712378    4.401980    0.709223
F      -0.351789    5.839097    2.209359
F      -1.740505    4.324298    2.524982
O       0.714603    4.065358    4.034401
O       0.153053    2.213937    2.562114
O       1.859185    3.767577    1.949434

92
q49k_L5UO2Na-DCE
U       1.294108    4.702967    9.813127
Na     -0.310433    1.538615    9.304861
O       0.365531    3.515952    8.101129
O       0.306003    3.074045   11.058684
O      -1.561734    1.253351   11.290145
O      -2.613338    0.316127    9.048630
O      -1.384931    1.773164    7.207772
O       2.787050    3.745116    9.673980
O      -0.109512    5.785451    9.971766
N       1.768743    5.944497    7.646329
N       1.713916    5.250535   12.263364
N       2.890714    6.749240   10.112537
C       1.071696    5.889737    6.564825
H       1.276971    6.544412    5.908275
C       0.018868    4.961545    6.219664
C      -0.700151    5.223323    5.028521
H      -0.504401    6.002340    4.521608
C      -1.679730    4.360314    4.600792
H      -2.180020    4.557784    3.818170
C      -1.936716    3.191452    5.320892
H      -2.606866    2.588978    5.021780
C      -1.221014    2.910487    6.463307
C      -0.251136    3.815117    6.984432
C      -2.416582    0.850043    6.800346
H      -2.243192    0.521976    5.881799
H      -3.301840    1.291778    6.816427
C      -2.378546   -0.276232    7.769504
H      -3.080149   -0.942281    7.559118
H      -1.496554   -0.725410    7.749918
C      -2.480251   -0.575981   10.131488
H      -1.612551   -1.049383   10.080106
H      -3.206958   -1.247937   10.113065
C      -2.555546    0.238730   11.397077
H      -3.453613    0.643940   11.494129
H      -2.380686   -0.333376   12.186508
C      -1.316434    2.025581   12.400074
C      -1.986268    1.915368   13.597986
H      -2.700274    1.296385   13.693832
C      -1.597469    2.731975   14.683551
H      -2.047376    2.652278   15.516228
C      -0.599460    3.618662   14.548193
H      -0.338427    4.138204   15.299629
C       0.074096    3.801384   13.316443
C      -0.296971    2.993324   12.218696
C       1.104491    4.811853   13.278543
H       1.353355    5.190962   14.112925
C       2.686577    7.405746   11.413320
H       1.821186    7.885404   11.414430
H       3.407386    8.065738   11.571390
C       2.696412    6.362481   12.515128
H       3.606406    5.979743   12.591849
H       2.477717    6.798858   13.376744
C       2.806014    7.008066    7.681522
H       2.673907    7.644382    6.934499
H       3.710054    6.611429    7.602162
C       2.654006    7.712426    9.008023
H       3.304464    8.456743    9.067688
H       1.742595    8.091283    9.082740
C       4.320156    6.383871    9.969059
H       4.621998    5.920805   10.778671
H       4.853703    7.195494    9.839238
H       4.430752    5.792963    9.194951
S       1.762127   -0.962887    9.509521
O       1.063564   -0.207562    8.499079
O       1.489261   -0.524325   10.835345
O       1.808532   -2.383148    9.300394
C       3.506066   -0.479724    9.274676
F       4.293648   -1.077064   10.150438
F       3.950954   -0.796492    8.087594
F       3.667777    0.829025    9.433044
Cl      4.543059   -1.448636   13.189207
Cl      7.330554   -2.418766   14.679490
C       4.705278   -1.961781   14.887940
H       3.970975   -1.563133   15.419894
H       4.617979   -2.946600   14.940283
C       5.999951   -1.557467   15.468622
H       6.005090   -1.757188   16.438227
H       6.123401   -0.581639   15.355139
C       3.652485    6.484718   11.355117
H       4.288355    7.225091   11.522053
H       4.170900    5.647027   11.258607
C       3.702748    6.788747    8.884848
H       4.194845    5.935670    8.783208
H       4.364347    7.522057    8.946219
C       2.113961    7.986050   10.368363
H       1.633300    8.244866    9.560185
H       2.727729    8.704707   10.633419
H       1.475038    7.822585   11.095664
H       3.203085    6.176426   13.345558
H       2.209168    7.215559   12.636368
H       2.374926    7.896955    7.740632
H       3.345195    6.979121    6.851105

96
q56k_L5UO2Na-MeCN
U       6.443963    7.846797    3.732527
Na      5.116503    4.561242    4.201717
O       5.396418    6.244994    2.536379
O       5.704923    6.558363    5.446256
O       4.031951    4.733476    6.294533
O       3.561991    2.735313    4.476524
O       3.420776    4.525472    2.462361
O       7.960458    6.917049    3.762243
O       5.014057    8.911777    3.672277
N       6.756568    8.366017    1.217277
N       6.964964    9.063838    5.902360
N       7.944264    9.913024    3.345125
C       6.215837    7.791658    0.201743
H       6.507119    8.094780   -0.650187
C       5.213595    6.736347    0.193565
C       4.611159    6.430015   -1.027801
H       4.901973    6.873185   -1.815691
C       3.601793    5.494193   -1.108226
H       3.200983    5.295254   -1.946716
C       3.171433    4.839379    0.049073
H       2.463120    4.207487    0.000859
C       3.771373    5.107539    1.260897
C       4.821654    6.061398    1.364495
C       2.588295    3.355600    2.410017
H       3.049732    2.626307    1.925832
H       1.739898    3.558145    1.941236
C       2.313465    2.945577    3.837216
H       1.806133    3.656247    4.304034
H       1.776087    2.114145    3.854950
C       3.458907    2.475202    5.868282
H       4.318053    2.102054    6.187650
H       2.760285    1.788216    6.013115
C       3.118084    3.704045    6.697066
H       2.183928    3.986553    6.529333
H       3.220645    3.509358    7.662409
C       4.127874    5.870666    7.062385
C       3.384055    6.113441    8.203326
H       2.714441    5.498680    8.479810
C       3.629463    7.274624    8.948960
H       3.110360    7.458403    9.723845
C       4.613155    8.147036    8.565920
H       4.812380    8.898204    9.112740
C       5.341471    7.943143    7.360911
C       5.074996    6.810152    6.575747
C       6.359847    8.926273    7.025581
H       6.602979    9.533593    7.714058
C       7.939388   10.169112    5.808304
H       8.861685    9.817445    5.877947
H       7.792919   10.815933    6.542514
C       7.732755   10.868954    4.424725
H       6.814714   11.235327    4.370132
H       8.370877   11.620339    4.333232
C       7.617526   10.510719    2.048787
H       8.253397   11.244118    1.856381
H       6.706820   10.897315    2.086082
C       7.681479    9.475431    0.921477
H       7.431829    9.900002    0.062309
H       8.605216    9.128430    0.837685
C       9.427666    9.529895    3.335583
H       9.651851    9.070773    4.172764
H       9.973905   10.339102    3.251519
H       9.607290    8.934026    2.578909
S       7.758246    2.386037    4.421181
O       7.106479    3.525690    3.854936
O       6.880389    1.488320    5.107654
O       9.002126    2.640118    5.080392
C       8.255204    1.443566    2.951180
F       8.811953    0.297986    3.276969
F       9.096710    2.116740    2.171469
F       7.183533    1.156352    2.202821
N       1.415834   10.848806   -0.222190
C       2.177070   10.298311    0.402124
C       3.138344    9.580997    1.202282
H       3.392136    8.753579    0.744229
H       2.742229    9.365096    2.072655
H       3.933590   10.138597    1.335501
H       8.525433   10.166840    6.605109
H       7.459622   11.034630    5.778329
C       8.794997   10.001625    4.528323
H       9.407862   10.774440    4.437239
H       9.344677    9.181642    4.602723
C       8.651248    9.712929    2.121033
H       9.251564    8.931264    2.215443
H       9.212398   10.507175    1.935415
H       7.164034   10.300817    0.745129
H       8.206053    9.262268    0.108792
C       7.103808   11.227283    3.266064
H       6.725400   11.319935    2.367024
H       7.680484   11.995647    3.458947
H       6.377760   11.190728    3.923788
S       7.180781    2.061620    3.831763
O       6.740000    1.426275    2.649928
F       9.531871    2.559384    2.780789
F       9.374316    0.606406    3.653193
F       9.573638    2.307351    4.893643
C       9.007374    1.865186    3.779964

98
ak2133c_L5UO2Li
U       6.946269    7.653336    3.701167
Li      5.424483    4.547515    4.155056
O       5.826841    6.046022    2.572887
O       6.194638    6.322828    5.375268
O       4.457345    4.596210    6.162796
O       4.108554    2.584500    4.459035
O       3.838630    4.386084    2.524170
O       8.454111    6.711607    3.680365
O       5.521372    8.725947    3.708280
N       7.171330    8.227473    1.222091
N       7.553649    8.794088    5.878948
N       8.455428    9.701732    3.320287
C       6.561272    7.695206    0.226273
H       6.800347    8.019643   -0.634049
C       5.543957    6.652439    0.260765
C       4.882627    6.380067   -0.949248
H       5.154127    6.830028   -1.740990
C       3.847585    5.471443   -1.006286
H       3.399835    5.310365   -1.828681
C       3.459729    4.789832    0.143333
H       2.735279    4.176223    0.111056
C       4.129715    5.007393    1.331336
C       5.195340    5.935182    1.421255
C       3.056037    3.189991    2.439753
H       3.536398    2.497099    1.920479
H       2.189473    3.372998    1.996883
C       2.836681    2.729072    3.851211
H       2.294489    3.393027    4.346811
H       2.354739    1.863924    3.857290
C       4.031930    2.306031    5.854522
H       4.911805    1.982997    6.171748
H       3.369211    1.586879    6.007719
C       3.633349    3.528253    6.650505
H       2.675387    3.736233    6.512553
H       3.790552    3.380144    7.616770
C       4.584613    5.704622    6.964416
C       3.853976    5.947330    8.109606
H       3.160344    5.353703    8.372223
C       4.146716    7.078199    8.878479
H       3.640034    7.264487    9.660384
C       5.160599    7.914803    8.505652
H       5.383612    8.650595    9.064423
C       5.885555    7.714238    7.310939
C       5.571123    6.607717    6.507306
C       6.956903    8.652278    7.004275
H       7.242546    9.217000    7.712205
C       8.579782    9.858064    5.788224
H       9.486493    9.461740    5.770414
H       8.515737   10.465353    6.567525
C       8.307056   10.628509    4.486548
H       7.390414   11.002191    4.503270
H       8.946374   11.379779    4.401165
C       8.062332   10.372393    2.060081
H       8.687259   11.114848    1.866715
H       7.151493   10.749054    2.151463
C       8.091497    9.346355    0.897712
H       7.807146    9.782679    0.055656
H       9.010919    9.001547    0.774671
C       9.932246    9.349110    3.231710
H      10.206375    8.882731    4.048791
H      10.458556   10.170442    3.132665
H      10.083910    8.768838    2.457214
S       7.243527    2.029706    3.772431
O       7.023364    3.451789    3.987297
O       6.923991    1.198909    4.894538
O       6.825918    1.541310    2.504307
C       9.075013    1.920445    3.749750
F       9.478978    0.673964    3.607490
F       9.615929    2.623664    2.788826
F       9.583050    2.350779    4.918695
N       1.985440   10.672545   -0.340886
C       2.655809   10.206393    0.424095
C       3.505963    9.590960    1.417228
H       3.682921    8.660452    1.164422
H       3.058597    9.612563    2.289038
H       4.352345   10.081146    1.471918
H       9.195534    9.792231    6.560371
H       8.141023   10.745239    5.818917
C       9.384542    9.720374    4.466417
H      10.011573   10.480964    4.376632
H       9.912652    8.883527    4.482817
C       9.132649    9.503057    2.010424
H       9.702689    8.694392    2.050338
H       9.714274   10.280543    1.815743
H       7.574866   10.185631    0.802975
H       8.546468    9.164816    0.037551
C       7.649575   10.984060    3.270630
H       7.046663   10.960462    2.497771
H       8.256412   11.748392    3.188227
H       7.123120   11.070829    4.092462
S       7.886785    2.378653    4.254369
O       7.068827    3.433830    3.713514
O       7.204177    1.464197    5.058270
O       9.290099    2.771747    4.415418
C       8.262554    1.412537    2.720381
F       7.148582    1.123512    2.121816
F       9.090628    2.126055    1.966136
F       8.865767    0.290731    3.088108

160
ak2152c_L6UO2Li
C       5.134701    1.807942    8.671744
H       5.529188    1.364608    7.928781
C       3.912188    2.509436    8.397183
C       3.401247    2.460544    7.061717
H       3.888652    1.996452    6.389568
C       2.233382    3.067443    6.743225
H       1.913933    3.030083    5.848441
C       1.506612    3.735988    7.696502
H       0.686109    4.148711    7.453526
C       1.944906    3.816766    8.996825
C       3.173039    3.206679    9.365835
C       0.007364    3.897544   10.378417
H      -0.460992    3.518876    9.591766
H      -0.583359    4.571223   10.799858
C       0.340246    2.802788   11.364641
H      -0.490167    2.393732   11.716717
H       0.878017    2.097202   10.926705
C       0.741522    3.013236   13.771995
H       1.397642    3.394552   14.409021
H       0.786914    2.027053   13.841909
C      -0.645063    3.477711   14.147594
H      -1.305877    2.917621   13.667573
H      -0.776554    3.329175   15.117345
C      -0.197667    5.789453   14.670359
H       0.281720    5.308292   15.391928
H      -0.841261    6.411126   15.094457
C       0.786903    6.571725   13.855461
H       0.366916    6.809192   12.990813
H       0.995543    7.414953   14.329793
C       2.906489    5.811773   14.624233
C       2.802912    6.444181   15.858660
H       2.039301    6.976594   16.048086
C       3.787569    6.310259   16.809741
H       3.699817    6.755017   17.643836
C       4.881621    5.552433   16.565930
H       5.552894    5.468434   17.232741
C       5.041510    4.876448   15.320520
C       4.041203    5.005055   14.345279
C       6.266480    4.142004   15.122836
H       6.892386    4.181554   15.835268
C       7.969833    2.792159   14.204703
H       7.896899    1.950972   14.720285
H       8.598023    3.391576   14.680133
C       6.979379    0.865176    9.769989
H       7.323379    0.789542    8.845508
H       6.761495   -0.044460   10.095092
Li      2.509157    4.657496   11.841280
N       5.769279    1.700592    9.783168
N       6.617553    3.449013   14.116844
N       7.564969    1.675083   12.045553
O       3.577339    3.278954   10.636724
O       4.099616    4.407722   13.168619
O       2.009065    5.873420   13.597154
O      -0.914339    4.840310   13.857658
O       1.089957    3.412876   12.436528
O       1.263049    4.516135    9.965477
O       4.618497    1.565608   12.726465
O       6.267347    4.304624   11.155316
U       5.357838    2.985814   11.945613
C       8.507537    2.492430   12.818718
H       8.674600    3.342503   12.340849
H       9.369511    2.011822   12.899461
C       8.030731    1.482704   10.655175
H       8.831759    0.899751   10.661061
H       8.296882    2.358647   10.279377
C       7.399783    0.319924   12.623230
H       7.046840    0.394495   13.535520
H       8.267363   -0.134081   12.645590
H       6.774109   -0.196238   12.073427
C       4.462516    8.820758   13.293160
H       4.068029    9.264092   14.036123
C       5.685029    8.119264   13.567721
C       6.195971    8.168156   14.903187
H       5.708565    8.632248   15.575335
C       7.363836    7.561257   15.221678
H       7.683285    7.598617   16.116462
C       8.090605    6.892712   14.268401
H       8.911108    6.479989   14.511377
C       7.652311    6.811934   12.968079
C       6.424178    7.422021   12.599069
C       9.589853    6.731156   11.586487
H      10.058210    7.109824   12.373138
H      10.180576    6.057477   11.165046
C       9.256971    7.825912   10.600262
H      10.087384    8.234968   10.248187
H       8.719200    8.531498   11.038199
C       8.855696    7.615464    8.192909
H       8.199575    7.234148    7.555883
H       8.810303    8.601647    8.122995
C      10.242280    7.150989    7.817309
H      10.903095    7.711079    8.297330
H      10.373771    7.299525    6.847559
C       9.794884    4.839247    7.294544
H       9.315497    5.320408    6.572975
H      10.438478    4.217574    6.870446
C       8.810314    4.056975    8.109442
H       9.230301    3.819508    8.974091
H       8.601675    3.213747    7.635110
C       6.690728    4.816927    7.340671
C       6.794306    4.184519    6.106243
H       7.557917    3.652106    5.916818
C       5.809648    4.318441    5.155163
H       5.897401    3.873683    4.321068
C       4.715597    5.076267    5.398973
H       4.044324    5.160266    4.732163
C       4.555707    5.752252    6.644383
C       5.556014    5.623645    7.619625
C       3.330737    6.486696    6.842067
H       2.704831    6.447146    6.129636
C       1.627384    7.836541    7.760200
H       1.700319    8.677728    7.244618
H       0.999195    7.237124    7.284770
C       2.617839    9.763524   12.194914
H       2.273839    9.839158   13.119395
H       2.835722   10.673160   11.869812
Li      7.088060    5.971204   10.123624
N       3.827939    8.928108   12.181736
N       2.979664    7.179687    7.848060
N       2.032248    8.953617    9.919350
O       6.019879    7.349746   11.328179
O       5.497601    6.220978    8.796285
O       7.588152    4.755280    8.367750
O      10.511556    5.788390    8.107246
O       8.507261    7.215824    9.528375
O       8.334168    6.112565   11.999427
O       4.978721    9.063092    9.238438
O       3.329870    6.324077   10.809588
U       4.239379    7.642886   10.019291
C       1.089680    8.136270    9.146186
H       0.922618    7.286197    9.624054
H       0.227706    8.616878    9.065443
C       1.566487    9.145996   11.309729
H       0.765458    9.728949   11.303842
H       1.300335    8.270053   11.685526
C       2.197434   10.308776    9.341674
H       2.550377   10.234205    8.429383
H       1.329854   10.762781    9.319313
H       2.823109   10.824938    9.891477
S      -1.053818    9.951652   13.999112
O      -1.450636   11.023025   13.145995
O      -1.402478    8.685774   13.477665
O       0.249583   10.045184   14.551749
C      -2.112361   10.179106   15.445720
F      -3.396299   10.086636   15.173355
F      -1.911252   11.328068   15.999236
F      -1.868774    9.275666   16.352871
H       8.207504    2.637533   15.152511
H       8.655722    3.384699   13.805315
H       7.713088    1.357179    9.323750
H       6.803728    0.040463    9.252013
C       7.932866    1.477389   13.464486
H       8.827426    1.048904   13.513512
H       7.281281    0.873424   13.894888
C       7.406761    0.494235   11.173546
H       6.730075   -0.112101   11.567421
H       8.265347    0.004475   11.131264
C       8.726267    2.455230   11.553539
H       8.650660    2.576237   10.584821
H       9.553852    1.968159   11.757681
H       8.744022    3.327995   11.994507

115
ak2153g_L5UO2Ca
U       4.018404    6.624588    3.609876
Ca      7.099126    6.806106    5.632274
O       5.190400    5.423903    5.187543
O       5.399321    8.169202    4.584064
O       6.559770    5.202188    7.394850
O       5.309699    6.238660    2.459995
O       2.656192    6.983117    4.692571
N       3.095690    4.282883    3.503449
N       3.486992    8.825334    2.514992
N       2.442373    6.370247    1.606800
C       3.281340    3.327526    4.306106
H       2.806786    2.527351    4.110749
C       4.132933    3.284264    5.504146
C       4.061922    2.125218    6.285994
H       3.497872    1.412071    6.008824
C       4.782985    1.993631    7.432010
H       4.700435    1.204507    7.953662
C       5.632767    2.997657    7.845229
H       6.129079    2.905961    8.649655
C       5.757378    4.133270    7.081219
C       5.013791    4.309921    5.887638
C       7.398466    4.879530    8.521542
H       7.748560    3.955411    8.448084
H       6.896527    4.964268    9.370813
C       8.534582    5.896174    8.457627
H       8.885160    6.050491    9.370412
H       9.270143    5.528397    7.907064
O       8.107132    7.148953    7.898740
C       7.329392    7.897015    8.848551
H       7.873918    8.097947    9.650851
H       6.539629    7.370542    9.130373
C       6.887625    9.187648    8.178183
H       6.284943    9.701756    8.771838
H       7.669301    9.749650    7.950303
O       6.193965    8.765849    6.986089
C       5.442169    9.672537    6.268157
C       5.132782   10.919908    6.797316
H       5.483360   11.176683    7.642023
C       4.312282   11.790545    6.091275
H       4.101430   12.643462    6.452738
C       3.800389   11.413810    4.854589
H       3.238965   12.010115    4.371731
C       4.108547   10.166438    4.325430
C       4.929047    9.295802    5.031471
C       3.596219    9.971762    3.073879
H       3.301478   10.733091    2.589059
C       2.793107    8.769454    1.189122
H       3.435449    8.556734    0.466819
H       2.357596    9.634449    0.985217
C       1.754551    7.664485    1.328843
H       1.132548    7.879296    2.067763
H       1.229067    7.590544    0.492594
C       1.468890    5.308539    1.938268
H       0.905157    5.125399    1.145109
H       0.875134    5.626403    2.664673
C       2.144738    4.016104    2.378243
H       1.459282    3.364262    2.670440
H       2.637470    3.622389    1.614470
C       3.154584    6.022353    0.340386
H       2.524245    6.059504   -0.409563
H       3.522979    5.116711    0.411867
H       3.881844    6.660171    0.188119
S       9.306841    3.819985    5.248485
F      11.881605    3.725892    4.873912
F      10.866497    5.184163    3.663981
F      11.190589    5.550082    5.764267
O       8.371583    4.920989    5.101331
O       9.466786    3.318513    6.571383
O       9.163219    2.833624    4.231786
C      10.881591    4.610948    4.869453
S       9.023333    8.974225    3.589958
F      11.185774    9.553568    2.245953
F      10.547493    7.549121    2.031911
F      11.488601    8.161992    3.854240
O       8.651635    7.770836    4.249623
O       9.333136   10.074508    4.471097
O       8.273356    9.295802    2.439186
C      10.625286    8.545937    2.919293
C       7.416984    5.277896    8.549784
H       8.196196    4.682582    8.421389
H       6.920361    4.965350    9.347625
C       7.902334    6.701918    8.786122
H       7.147391    7.278467    9.062563
H       8.586094    6.714194    9.501587
O       8.466183    7.179596    7.555381
C       8.926673    8.536924    7.597000
H       9.475518    8.728807    6.795845
H       9.489349    8.674676    8.399211
C       7.728472    9.476058    7.638620
H       7.300105    9.446802    8.530654
H       8.015267   10.406161    7.457174
O       6.806582    9.029023    6.624893
C       5.805085    9.901462    6.250320
C       5.528539   11.157846    6.776506
H       5.933047   11.430682    7.591486
C       4.657407   12.014062    6.112085
H       4.469052   12.871937    6.471185
C       4.065725   11.612092    4.919990
H       3.470830   12.198086    4.464943
C       4.342271   10.355707    4.393804
C       5.212175    9.501294    5.058226
H       3.229203    9.404406    0.568088
H       1.851822    9.054421    1.303783
C       2.824552    7.370668    0.575238
H       2.186156    7.324667   -0.184017
H       3.727786    7.171575    0.233068
C       2.415678    4.939014    1.198040
H       3.278591    4.699743    0.785623
H       1.704145    4.810023    0.517283
H       1.216457    4.146429    2.694832
H       2.238855    3.074302    2.085794
C       1.033531    6.615395    2.033398
H       0.793534    5.984968    2.744790
H       0.433999    6.488459    1.268882
H       0.947586    7.532556    2.367586

92
ak2153n-no33_L5UO2Ca'
U       7.555960    9.911037    4.830976
Ca     10.118514   12.609213    4.713185
O       8.929442   10.957860    3.311665
O       9.148155   10.950294    6.111615
O      11.648398   11.576118    6.387748
O      12.403664   13.364958    4.559091
O      11.306955   11.823637    2.713055
O       6.589692   11.390208    4.858396
O       8.466842    8.396198    4.821707
N       6.698262    9.268460    2.577885
N       6.943723    9.360334    7.245112
N       5.263257    8.704246    4.981980
C       7.442513    9.170101    1.521628
H       7.054259    8.714277    0.784256
C       8.765801    9.658654    1.322735
C       9.434526    9.252247    0.123584
H       8.974145    8.690638   -0.489026
C      10.699596    9.635956   -0.169928
H      11.123489    9.328243   -0.962912
C      11.373041   10.492005    0.704815
H      12.269101   10.751327    0.524981
C      10.738933   10.949213    1.815140
C       9.456555   10.514703    2.178168
C      12.520101   12.475402    2.303683
H      12.462575   12.742982    1.353071
H      13.291337   11.864494    2.413634
C      12.688462   13.690299    3.178426
H      13.616495   14.027034    3.102403
H      12.075721   14.405295    2.874100
C      13.431140   12.601863    5.182804
H      14.262514   13.134040    5.251741
H      13.621278   11.784563    4.656935
C      12.918189   12.235448    6.567331
H      13.557537   11.631166    7.020826
H      12.807621   13.049516    7.118747
C      11.050480   11.017308    7.492280
C      11.705043   10.834641    8.708810
H      12.603070   11.117753    8.829826
C      11.011143   10.232596    9.728378
H      11.448851   10.092407   10.559616
C       9.733485    9.832674    9.595139
H       9.285078    9.439929   10.334944
C       9.041159    9.991562    8.357368
C       9.725618   10.650893    7.295318
C       7.673813    9.519222    8.274335
H       7.266505    9.297492    9.104124
C       5.582672    8.823142    7.486487
H       4.949633    9.569407    7.639384
H       5.586149    8.250162    8.294031
C       5.140526    8.013570    6.285405
H       5.677552    7.182889    6.251960
H       4.194462    7.752086    6.413604
C       5.131086    7.809286    3.807932
H       4.229896    7.400393    3.793507
H       5.802548    7.083730    3.857694
C       5.348225    8.632909    2.545058
H       5.274004    8.048493    1.750027
H       4.651917    9.333107    2.480949
C       4.139800    9.697566    4.900878
H       4.182283   10.169268    4.043186
H       4.223225   10.344412    5.633364
H       3.283281    9.228911    4.975164
S       8.910875   14.510680    2.025233
O       9.236269   14.255594    3.408215
O       7.609301   14.111839    1.678039
O       9.889259   14.226411    1.044671
C       8.809859   16.334107    2.041067
F       7.848468   16.754566    2.846294
F       8.581705   16.798882    0.803296
F       9.914434   16.882109    2.365475
S       9.213296   14.529055    7.426626
O      10.235422   14.212360    6.505539
O       9.661106   14.419887    8.743568
O       7.946024   13.903231    7.208423
C       8.877518   16.286549    7.104149
F       8.551809   16.470297    5.862516
F       9.920728   17.033430    7.405385
F       7.823293   16.703765    7.853377
H       5.187384    9.294477    8.262768
H       5.655051    7.864583    7.722957
C       4.649604    8.960412    6.306646
H       3.892246    8.337248    6.430095
H       4.279115    9.881551    6.307573
C       4.561490    9.133351    3.750002
H       4.498425   10.123364    3.723528
H       3.644487    8.763705    3.733762
H       5.435332    7.647166    2.584122
H       4.879220    8.873078    1.707989
C       5.464661    7.222373    5.022531
H       5.640119    6.891584    4.116371
H       4.656858    6.792619    5.375132
H       6.226095    7.010934    5.600788

