43
LFc syn - DFT
  H       5.065673     -4.591866      0.249115
  C       4.598149     -3.599193      0.245455
  C       3.485819     -3.189297      1.091562
  H       5.803633     -2.452482     -1.284453
  C       3.175420     -1.806161      0.760163
  H       2.378037     -1.208650      1.219609
  C       4.115912     -1.367282     -0.232144
  H       4.148702     -0.368283     -0.686160
  C       4.989898     -2.467795     -0.547706
  Fe      3.039121     -2.969153     -0.921737
  H       3.167135     -5.424169     -2.362432
  C       2.651078     -4.460028     -2.272762
  C       2.983723     -3.240123     -2.953093
  H       3.823543     -3.101164     -3.646305
  C       2.043812     -2.225546     -2.551086
  H       2.043766     -1.179808     -2.885241
  C       1.120698     -2.807216     -1.617382
  H       0.277663     -2.304100     -1.127440
  C       1.469529     -4.212439     -1.459227
  C       0.769220     -5.169362     -0.681119
  C       2.846004     -3.978324      2.081243
  C       2.318070     -4.645384      2.976548
  C       0.133020     -6.009221     -0.036790
  C      -0.624133     -6.978327      0.682194
  C      -2.196045     -8.766044      2.092941
  C      -0.230138     -8.340980      0.754016
  C      -1.825843     -6.613077      1.355863
  N      -2.587950     -7.476929      2.038659
  C      -1.028902     -9.240493      1.468626
  H       0.689592     -8.675883      0.251319
  H      -2.163141     -5.561859      1.322167
  H      -0.751832    -10.302884      1.542840
  H      -2.843207     -9.457258      2.661312
  C       1.738172     -5.416459      4.024610
  C       0.719161     -7.008659      6.045441
  C       0.721986     -4.897435      4.870211
  C       2.173706     -6.750257      4.275356
  N       1.682083     -7.521853      5.253206
  C       0.210468     -5.706918      5.890440
  H       0.350571     -3.872835      4.719772
  H       2.962921     -7.187159      3.638161
  H      -0.576153     -5.334189      6.563706
  H       0.332790     -7.665499      6.844812

43
LFc anti - DFT
  H       4.855421     -5.179687      0.087437
  C       4.668100     -4.101219      0.163669
  C       3.724051     -3.473059      1.077772
  H       6.061524     -3.216275     -1.376067
  C       3.777627     -2.037969      0.835652
  H       3.171506     -1.285592      1.355965
  C       4.759006     -1.796832     -0.183137
  H       5.029350     -0.814625     -0.592189
  C       5.305670     -3.064245     -0.594351
  Fe      3.269945     -3.027666     -0.883843
  H       1.916981     -0.838247     -2.086455
  C       1.995189     -1.932360     -2.053141
  C       1.250880     -2.820847     -1.206946
  H       0.504797     -2.518204     -0.460451
  C       1.668761     -4.170325     -1.487638
  H       1.302571     -5.075712     -0.986171
  C       2.675854     -4.130056     -2.507875
  H       3.205488     -4.987844     -2.941148
  C       2.876084     -2.738085     -2.886910
  C       3.757997     -2.258475     -3.890792
  C       2.905405     -4.134876      2.030272
  C       2.209847     -4.708394      2.874213
  C       4.505937     -1.845418     -4.782370
  C       5.372314     -1.383719     -5.815053
  C       7.091115     -0.620905     -7.844815
  C       5.534026     -0.002522     -6.103326
  C       6.119333     -2.305011     -6.605554
  N       6.951665     -1.937390     -7.588127
  C       6.404639      0.377263     -7.130859
  H       4.980303      0.750441     -5.522679
  H       6.018028     -3.387426     -6.410361
  H       6.553853      1.438901     -7.379260
  H       7.783963     -0.345399     -8.659507
  C       1.399040     -5.355700      3.850507
  C      -0.228103     -6.486812      5.782551
  C       1.396268     -6.766387      4.015405
  C       0.547552     -4.599669      4.708266
  N      -0.240382     -5.145440      5.643480
  C       0.571538     -7.332676      4.993734
  H       2.035317     -7.397608      3.379664
  H       0.524040     -3.499832      4.609364
  H       0.545820     -8.422315      5.146311
  H      -0.887937     -6.910451      6.560489

  87
cis-PdL2 - DFT
H       3.369604    0.191095    0.366528
C       2.333004   -0.143799    0.496306
C       1.916846   -1.511115    0.783752
H       1.132640    1.758209    0.293389
C       0.465341   -1.516299    0.874419
H      -0.155382   -2.399702    1.068984
C       0.010422   -0.166287    0.703989
H      -1.036578    0.162837    0.720466
C       1.155986    0.676315    0.477316
Fe      1.042540   -0.780759   -0.958732
H       2.826163    0.190568   -2.959497
C       1.871688   -0.318257   -2.776289
C       0.581620    0.296308   -2.639017
H       0.380857    1.374993   -2.670207
C      -0.395915   -0.737928   -2.419789
H      -1.469992   -0.583489   -2.254449
C       0.277590   -2.004668   -2.421606
H      -0.179968   -2.992909   -2.289011
C       1.689410   -1.758459   -2.679438
C       2.687775   -2.750346   -2.855448
C       2.781333   -2.616430    0.975408
C       3.539775   -3.568966    1.182063
C       3.525588   -3.636091   -3.049817
C       4.491096   -4.679133   -3.135759
C       6.383781   -6.722970   -2.986176
C       4.256778   -5.906888   -3.809921
C       5.721332   -4.538738   -2.448382
N       6.606839   -5.550850   -2.341588
C       5.224161   -6.915254   -3.749180
H       3.318289   -6.059167   -4.362047
H       5.971252   -3.591449   -1.952866
H       5.075179   -7.874269   -4.264841
H       7.137709   -7.514462   -2.869433
C       4.448793   -4.659666    1.255261
C       6.266411   -6.769617    1.067692
C       4.147597   -5.905451    1.867577
C       5.706803   -4.538319    0.613727
N       6.555051   -5.578644    0.486466
C       5.076859   -6.947576    1.787779
H       3.187495   -6.045658    2.384608
H       6.009839   -3.579444    0.172289
H       4.874906   -7.922435    2.253271
H       6.990162   -7.586049    0.933803
H      12.726930  -11.076610    0.428538
C      13.759098  -10.741704    0.589880
C      14.164528   -9.378022    0.907962
H      14.968988  -12.638234    0.391279
C      15.613178   -9.371325    1.036677
H      16.226940   -8.489821    1.259719
C      16.075519  -10.718019    0.859107
H      17.122366  -11.045626    0.898091
C      14.938080  -11.559164    0.590067
Fe     15.085924  -10.082043   -0.821438
H      13.348071  -11.011528   -2.881742
C      14.300814  -10.512127   -2.666306
C      15.582818  -11.137761   -2.504754
H      15.777242  -12.217229   -2.547070
C      16.561279  -10.113713   -2.245434
H      17.629508  -10.278664   -2.054483
C      15.896657   -8.842417   -2.246269
H      16.357570   -7.859448   -2.088518
C      14.490413   -9.074743   -2.544017
C      13.504985   -8.071977   -2.729759
C      13.291060   -8.278861    1.094637
C      12.521544   -7.334523    1.297832
C      12.679106   -7.176154   -2.928892
C      11.722047   -6.126029   -3.020274
C       9.835238   -4.076387   -2.875826
C      11.989491   -4.877224   -3.641499
C      10.464350   -6.282136   -2.387912
N       9.580717   -5.268271   -2.280910
C      11.025368   -3.865562   -3.585048
H      12.950618   -4.711151   -4.148898
H      10.189617   -7.244691   -1.936573
H      11.199350   -2.890141   -4.060476
H       9.081593   -3.284202   -2.761252
C      11.605071   -6.249730    1.367434
C       9.782804   -4.144092    1.179185
C      11.873843   -5.024150    2.033153
C      10.374970   -6.355225    0.671549
N       9.525245   -5.315834    0.546514
C      10.941769   -3.984569    1.951417
H      12.810927   -4.897160    2.593858
H      10.095451   -7.299737    0.186070
H      11.118497   -3.025633    2.458353
H       9.059029   -3.327762    1.045129
Pd      8.067079   -5.428579   -0.897663


87
trans-PdL2 - DFT
  H       3.299148     -4.441722      0.394091
  C       2.395848     -4.701555     -0.172012
  C       2.265121     -5.842083     -1.073129
  H       0.913712     -3.118641      0.451184
  C       0.918266     -5.803965     -1.622746
  H       0.507064     -6.519607     -2.345383
  C       0.231065     -4.692125     -1.029393
  H      -0.804056     -4.394634     -1.240675
  C       1.137664     -4.017584     -0.137463
  Fe      1.891250     -4.052493     -2.053765
  H       2.190889     -1.230231     -1.866895
  C       2.215553     -2.090145     -2.547693
  C       1.114615     -2.619793     -3.301242
  H       0.084359     -2.242109     -3.277546
  C       1.583669     -3.745585     -4.066112
  H       0.974178     -4.374745     -4.727497
  C       2.977718     -3.927639     -3.790735
  H       3.634213     -4.699363     -4.211997
  C       3.396554     -2.877888     -2.867138
  C       4.728027     -2.664108     -2.428933
  C       3.269661     -6.815291     -1.307473
  C       4.168765     -7.651995     -1.448328
  C       5.912654     -2.505446     -2.112991
  C       7.276191     -2.658891     -1.732875
  C       9.845396     -3.391377     -0.885789
  C       8.094762     -1.708616     -1.066936
  C       7.850729     -3.926310     -1.989731
  N       9.066992     -4.292032     -1.530521
  C       9.387382     -2.080183     -0.674583
  H       7.710890     -0.701111     -0.851938
  H       7.276769     -4.674955     -2.554674
  H      10.046623     -1.363413     -0.164827
  H      10.829350     -3.729350     -0.530590
  C       5.400123     -8.345508     -1.622187
  C       7.995894     -9.303483     -2.068161
  C       5.586634     -9.630164     -2.198329
  C       6.566983     -7.642113     -1.240632
  N       7.814806     -8.084473     -1.508334
  C       6.889683    -10.107718     -2.389713
  H       4.718025    -10.232526     -2.500530
  H       6.472184     -6.670159     -0.734936
  H       7.064740    -11.101070     -2.826511
  H       9.028414     -9.623900     -2.267642
  H      13.781259    -10.384254     -1.134311
  C      14.688823    -10.142598     -0.566944
  C      14.767651     -9.175101      0.522908
  H      16.249864    -11.497714     -1.471153
  C      16.149402     -9.152697      0.978922
  H      16.543476     -8.518033      1.782318
  C      16.881661    -10.123123      0.215657
  H      17.951727    -10.343313      0.321072
  C      15.984063    -10.732076     -0.730896
  Fe     16.073043     -8.695337     -1.017338
  H      16.672140     -9.226974     -3.746787
  C      16.640099     -8.450862     -2.972124
  C      17.708701     -8.073422     -2.091189
  H      18.704521     -8.533929     -2.061619
  C      17.242933     -7.014245     -1.234812
  H      17.821081     -6.526353     -0.439542
  C      15.880759     -6.727821     -1.572894
  H      15.234204     -5.973310     -1.107445
  C      15.498315     -7.596775     -2.681413
  C      14.253689     -7.553521     -3.359713
  C      13.670190     -8.447205      1.048484
  C      12.672251     -7.866300      1.490072
  C      13.166588     -7.449706     -3.939212
  C      11.796193     -7.297801     -4.294770
  C       9.015165     -7.067122     -4.555253
  C      11.158645     -7.767931     -5.473458
  C      10.972219     -6.669257     -3.331197
  N       9.626987     -6.610911     -3.437184
  C       9.771399     -7.620600     -5.601877
  H      11.747253     -8.253039     -6.265248
  H      11.428130     -6.239524     -2.427353
  H       9.251459     -7.968765     -6.505532
  H       7.918958     -6.997421     -4.601716
  C      11.448143     -7.163520      1.676581
  C       9.064241     -5.691848      1.597067
  C      11.085165     -6.351491      2.783785
  C      10.526748     -7.229341      0.604714
  N       9.408036     -6.474758      0.547609
  C       9.876813     -5.643835      2.742070
  H      11.752822     -6.270821      3.653525
  H      10.736824     -7.889018     -0.249777
  H       9.566979     -5.012778      3.587062
  H       8.144215     -5.096637      1.507879
  Pd      8.978608     -6.366623     -1.480322

174
Pd2L4 Cage - DFT
  Fe    16.398553    1.142504   -9.583404
  H     17.652014   -1.099443  -10.799348
  C     17.008935   -0.228272  -10.975314
  C     17.429955    1.085627  -11.369567
  H     18.468386    1.404057  -11.527337
  C     16.265321    1.920714  -11.485884
  H     16.263059    2.988043  -11.742526
  C     15.106449    1.136195  -11.164801
  H     14.062982    1.474133  -11.157004
  C     15.555286   -0.218400  -10.867666
  H     18.476706    0.235839   -7.854345
  C     17.573689    0.857045   -7.911524
  C     16.228394    0.413813   -7.664042
  H     18.389033    2.879441   -8.540351
  H     15.927166   -0.606399   -7.392985
  C     15.336418    1.518162   -7.879245
  H     14.244696    1.513742   -7.772014
  C     16.142793    2.676551   -8.242874
  C     17.533752    2.242433   -8.283445
  C     14.728672   -1.321858  -10.538958
  C     13.999536   -2.284367  -10.282936
  C     15.662291    3.984792   -8.500967
  C     15.242445    5.129791   -8.691447
  C     13.156737   -3.390961   -9.992928
  C     11.400759   -5.489897   -9.448195
  C     13.668119   -4.688194   -9.716842
  C     11.747786   -3.226676   -9.977412
  N     10.911214   -4.251657   -9.710649
  C     12.780253   -5.733309   -9.445820
  H     14.754177   -4.859169   -9.719573
  H     11.298200   -2.245478  -10.188367
  H     13.145736   -6.746904   -9.229637
  H     10.672407   -6.286446   -9.238689
  C     14.760338    6.449092   -8.906235
  C     13.701447    9.001701   -9.290232
  C     13.372231    6.725529   -8.808354
  C     15.624403    7.535247   -9.213427
  C     15.084426    8.810485   -9.403177
  N     12.874870    7.965593   -8.998922
  H     12.658905    5.923899   -8.567265
  H     16.707300    7.365067   -9.297959
  H     15.727265    9.669775   -9.639997
  H     13.241383    9.990206   -9.432292
  Fe     9.593629    2.672808  -15.829960
  H      8.152439    0.947163  -17.566016
  C      8.065176    1.653642  -16.731389
  C      7.827975    3.066019  -16.822079
  H      7.723796    3.638692  -17.752510
  C      7.789260    3.607243  -15.490613
  H      7.655391    4.665391  -15.230831
  C      8.002404    2.538233  -14.556389
  H      8.032424    2.614788  -13.462641
  C      8.151922    1.304808  -15.318632
  H     11.241231    2.059354  -18.073802
  C     11.241028    2.466246  -17.054478
  C     11.414332    1.708796  -15.844598
  H     10.860489    4.677983  -17.392013
  H     11.562621    0.622909  -15.781786
  C     11.310627    2.603533  -14.726582
  H     11.397565    2.344124  -13.664412
  C     11.094552    3.946481  -15.250376
  C     11.028811    3.841260  -16.702873
  C      8.341455    0.007815  -14.779523
  C      8.474388   -1.121253  -14.298909
  C     10.975248    5.134916  -14.487546
  C     10.903495    6.172616  -13.823043
  C      8.626423   -2.416186  -13.734005
  C      8.916179   -4.904767  -12.505654
  C      8.718017   -3.591323  -14.528460
  C      8.686405   -2.573009  -12.325414
  N      8.825578   -3.783715  -11.745893
  C      8.862978   -4.833420  -13.903687
  H      8.674245   -3.514752  -15.624353
  H      8.617535   -1.698000  -11.662987
  H      8.936993   -5.759081  -14.491368
  H      9.033424   -5.862420  -11.978352
  C     10.824567    7.369882  -13.062356
  C     10.686841    9.656405  -11.470201
  C     10.863032    7.319255  -11.644923
  C     10.711125    8.650148  -13.669900
  C     10.644160    9.790014  -12.863881
  N     10.794827    8.434935  -10.889003
  H     10.953443    6.356129  -11.121823
  H     10.678292    8.733697  -14.765657
  H     10.556742   10.792901  -13.304575
  H     10.633256   10.529482  -10.803972
  Fe     3.390129    3.226126   -8.851125
  H      1.526479    1.370340   -7.779122
  C      2.421522    1.966246   -7.562051
  C      2.460292    3.290457   -7.010515
  H      1.586308    3.901204   -6.750489
  C      3.835242    3.695154   -6.895602
  H      4.190766    4.670238   -6.538104
  C      4.667390    2.627694   -7.374268
  H      5.763180    2.616856   -7.421814
  C      3.796232    1.528439   -7.771160
  H      1.071934    3.213652  -10.508080
  C      2.125873    3.515207  -10.455821
  C      3.252929    2.709483  -10.840564
  H      2.012379    5.601717   -9.570976
  H      3.206333    1.685273  -11.232749
  C      4.454976    3.449710  -10.577908
  H      5.485178    3.119693  -10.759349
  C      4.068383    4.750022  -10.044115
  C      2.613709    4.766814   -9.951185
  C      4.213023    0.266259   -8.262854
  C      4.581788   -0.842870   -8.659642
  C      4.944540    5.802597   -9.678917
  C      5.702808    6.730712   -9.383648
  C      5.018961   -2.118886   -9.106287
  C      6.000979   -4.589190   -9.954487
  C      4.114327   -3.158941   -9.453531
  C      6.406046   -2.396988   -9.211669
  N      6.865742   -3.597642   -9.621891
  C      4.616041   -4.392933   -9.877271
  H      3.030749   -2.985966   -9.384951
  H      7.150050   -1.629835   -8.952310
  H      3.941328   -5.215672  -10.152185
  H      6.432097   -5.545624  -10.283640
  C      6.571719    7.800781   -9.039215
  C      8.368478    9.832527   -8.386302
  C      7.978504    7.620159   -9.076818
  C      6.085163    9.078792   -8.650510
  C      6.993103   10.090563   -8.325922
  N      8.834609    8.613450   -8.758014
  H      8.409813    6.652436   -9.371733
  H      5.001737    9.260881   -8.608632
  H      6.647041   11.088512   -8.022556
  H      9.112420   10.602060   -8.134727
  Fe    10.170331    1.700555   -2.724605
  H     11.013569   -0.608673   -1.304666
  C     11.313908    0.150044   -2.037771
  C     11.970567    1.396575   -1.764813
  H     12.241468    1.772507   -0.769982
  C     12.173483    2.086277   -3.010008
  H     12.621328    3.081414   -3.128490
  C     11.645227    1.277270   -4.071877
  H     11.640818    1.515161   -5.142615
  C     11.126528    0.050156   -3.480041
  H      8.416473    1.304913   -0.513264
  C      8.539680    1.833653   -1.467067
  C      8.141138    1.344568   -2.759171
  H      9.586217    3.750984   -0.852110
  H      7.665514    0.376213   -2.961702
  C      8.514917    2.314049   -3.750096
  H      8.353921    2.245837   -4.832894
  C      9.134487    3.438829   -3.060157
  C      9.164918    3.113865   -1.639389
  C     10.548062   -1.037325   -4.180901
  C     10.072337   -1.992670   -4.801043
  C      9.621301    4.626439   -3.661445
  C     10.021644    5.669863   -4.185381
  C      9.525390   -3.089029   -5.520233
  C      8.478956   -5.180968   -7.041276
  C      9.038105   -4.258450   -4.875326
  C      9.454052   -3.045304   -6.936497
  N      8.945765   -4.066043   -7.658188
  C      8.516012   -5.301151   -5.646031
  H      9.075510   -4.333503   -3.779108
  H      9.819124   -2.166395   -7.487424
  H      8.131139   -6.217073   -5.176321
  H      8.072906   -5.978798   -7.679751
  C     10.492287    6.869095   -4.784745
  C     11.398008    9.173983   -6.069240
  C     10.470922    7.018267   -6.195515
  C     10.997442    7.954653   -4.018450
  C     11.448087    9.105588   -4.671107
  N     10.913819    8.139435   -6.802250
  H     10.087540    6.211343   -6.836857
  H     11.029753    7.880823   -2.921970
  H     11.843959    9.960879   -4.105956
  H     11.747882   10.060589   -6.617394
  Pd    10.855043    8.283064   -8.845038
  Pd     8.887076   -3.926002   -9.703450  
  
218
Cage with Tosylate in and out - SPARTAN
Fe      13.441969    -27.939291     -6.247867
H       14.340665    -27.303694     -3.369643
C       13.500116    -27.186684     -4.046825
C       12.489252    -28.199129     -4.270626
H       12.453045    -29.192811     -3.835540
C       11.521872    -27.655470     -5.195224
H       10.637848    -28.153677     -5.581108
C       11.943758    -26.313999     -5.535894
H       11.399619    -25.644037     -6.195684
C       13.140694    -25.995689     -4.788758
C       16.702852    -29.861972     -6.906035
C       17.758576    -30.445313     -6.793659
C       13.651907    -24.640753     -4.638532
C        13.923342    -23.492271     -4.375155
C       18.966931    -31.247462     -6.664617
C       21.256824    -32.660998     -6.308754
C       18.858574    -32.570569     -6.273738
C       20.263686    -30.744504     -6.878407
N       21.327092    -31.436065     -6.635672
C       20.029372    -33.293424     -6.106886
H       17.886082    -33.010322     -6.082511
H       20.382990    -29.711977     -7.201961
H       19.993382    -34.322431     -5.773013
H       22.189266    -33.178775     -6.116232
C       14.110778    -22.132646     -3.909375
C       14.589907    -19.637062     -2.975590
C       15.176768    -21.320397     -4.312743
C       13.220286    -21.600669     -2.993164
C       13.454457    -20.314556     -2.536096
N       15.398349    -20.160229     -3.804646
H       15.861796    -21.681809     -5.070607
H       12.381480    -22.187236     -2.636324
H       12.789693    -19.855747     -1.816172
H       14.835526    -18.654196     -2.589158
Pd      23.224985    -30.386854     -6.718486
Pd      17.192561    -19.117562     -4.349372
Fe      20.346697    -26.080175      1.870583
H       22.111907    -24.240202      0.198844
C       21.580295    -24.277281      1.145288
C       22.115513    -24.862728      2.356845
H       23.080277    -25.349508      2.462378
C       21.129793    -24.691789      3.399093
H       21.225730    -25.026438      4.427285
C       19.995196    -24.000683      2.823573
H       19.107696    -23.711295      3.378168
C       20.290277    -23.689126      1.440786
H       18.517340    -27.095555     -0.341484
C       19.075532    -27.442034      0.523086
C       18.583329    -27.413668      1.884767
H       17.622240    -27.030330      2.213184
C       19.605012    -27.979954      2.734504
H       19.548611    -28.098273      3.812219
C       20.719890    -28.354673      1.891223
H       21.630216    -28.823618      2.253314
C       20.380510    -28.068489      0.512419
C       19.565277    -22.731987      0.616614
C       19.090983    -21.779451      0.041725
C       21.148524    -28.533417     -0.631310
C       21.798861    -29.049093     -1.509859
C       18.685271    -20.499157     -0.506645
C       18.083848    -18.113839     -1.642308
C       18.952280    -19.350951      0.217691
C       18.091057    -20.339317     -1.765759
N       17.870828    -19.185126     -2.291683
C       18.629708    -18.134230     -0.359053
H       19.428162    -19.412376      1.190269
H       17.839937    -21.215076     -2.350668
H       18.847110    -17.208894      0.158090
H       17.883904    -17.175644     -2.147865
C       22.684933    -29.763558     -2.404659
C       24.375565    -31.045393     -4.074130
C       22.530352    -29.818153     -3.802025
C       23.767052    -30.426042     -1.849649
C       24.626151    -31.085959     -2.705997
N       23.380523    -30.420807     -4.560329
H       21.692272    -29.313054     -4.278736
H       23.939967    -30.399385     -0.779144
H       25.502178    -31.592633     -2.323286
H       25.064314    -31.513844     -4.768578
Fe      19.193707    -23.953570    -13.024825
H       21.970653    -23.826497    -11.647669
C       21.468212    -24.264020    -12.504903
C       21.228036    -23.568205    -13.751758
H       21.481931    -22.538413    -13.982009
C       20.568327    -24.489639    -14.648021
H       20.237171    -24.285021    -15.661537
C       20.407573    -25.744491    -13.946402
H       19.956576    -26.634437    -14.376420
C       21.041407    -25.639554    -12.650331
H       17.218025    -24.487071    -10.669910
C       17.349600    -23.862398    -11.548713
C       17.031971    -24.272061    -12.899393
H       16.664030    -25.248241    -13.199196
C       17.300199    -23.151759    -13.772153
H       17.169579    -23.137102    -14.849567
C       17.781756    -22.061149    -12.952034
H       18.037793    -21.076538    -13.332032
C       17.723061    -22.465807    -11.564629
C       21.424296    -26.798980    -11.847586
C       21.857094    -27.797566    -11.316242
C       17.650453    -21.566899    -10.416795
C       17.334050    -20.806516     -9.529685
C       22.391868    -29.043436    -10.787033
C       23.285358    -31.355172     -9.676910
C       22.601712    -30.119805    -11.626374
C       22.701103    -29.230596     -9.435672
N       23.065502    -30.351823     -8.929287
C       23.078430    -31.293627    -11.059134
H       22.388192    -30.039734    -12.685928
H       22.615167    -28.405224     -8.756318
H       23.255794    -32.163607    -11.677754
H       23.607499    -32.269592     -9.194619
C       16.730770    -19.896113     -8.570995
C       15.540799    -18.320754     -6.712895
C       17.137464    -19.794909     -7.231979
C       15.651369    -19.121250     -8.965827
C       15.051125    -18.310521     -8.016399
N       16.524323    -19.051022     -6.376683
H       17.977585    -20.391590     -6.882294
H       15.273439    -19.178188     -9.980709
H       14.189648    -17.706910     -8.271359
H       15.064883    -17.733490     -5.935828
Fe      26.820944    -21.059569     -5.422966
H       25.444193    -22.893224     -3.375788
C       26.402679    -22.731901     -3.860206
C       27.378480    -21.757127     -3.416749
H       27.270431    -21.063926     -2.587933
C       28.525942    -21.858714     -4.288153
H       29.428459    -21.258054     -4.229955
C       28.247205    -22.894891     -5.260093
H       28.940937    -23.204716     -6.035913
C       26.962808    -23.492467     -4.958411
H       24.668214    -20.969405     -7.591972
C       25.358763    -20.328071     -7.052276
C       26.743344    -20.117221     -7.416663
H       27.265044    -20.585593     -8.245183
C       27.306647    -19.175339     -6.476913
H       28.327685    -18.806878     -6.474364
C       26.265955    -18.809848     -5.540094
H       26.387996    -18.092060     -4.734082
C       25.041616    -19.478394     -5.924745
C       26.517267    -24.774267     -5.504921
C       26.313804    -25.905678     -5.887578
C       23.702843    -19.145063     -5.471497
C       22.593009    -18.712335     -5.270872
C       26.287095    -27.284150     -6.358594
C       26.208860    -29.839630     -7.276983
C       27.455984    -27.832216     -6.854813
C       25.151279    -28.112859     -6.340193
N       25.151813    -29.321592     -6.802549
C       27.414261    -29.137655     -7.317056
H       28.366411    -27.243577     -6.885046
H       24.226979    -27.723142     -5.919221
H       28.304410    -29.599172     -7.723301
H       26.134125    -30.850131     -7.659226
C       21.312199    -18.041669     -5.231456
C       18.871794    -16.892719     -5.340831
C       20.128634    -18.654800     -4.794740
C       21.225250    -16.748599     -5.721898
C       19.975217    -16.160607     -5.769223
N       18.983153    -18.077362     -4.893108
H       20.160536    -19.667536     -4.398369
H       22.106779    -16.237357     -6.092470
H       19.846419    -15.166337     -6.176896
H       17.872479    -16.480463     -5.427538
C       19.505970    -23.483039     -5.260405
C       20.945128    -25.385179     -6.544257
C       19.654107    -24.735713     -4.660772
C       20.117852    -23.169318     -6.481422
C       20.852800    -24.134816     -7.132163
C       20.384645    -25.699088     -5.310638
H       19.158244    -24.979219     -3.723530
H       19.980621    -22.202927     -6.955761
H       21.293652    -23.949884     -8.106870
H       20.459935    -26.692980     -4.886027
C       18.553955    -22.531831     -4.652243
H       17.588607    -22.690461     -5.129325
H       18.894090    -21.511666     -4.812454
H       18.463538    -22.717081     -3.582316
S       21.635353    -26.626581     -7.437771
O       22.888709    -26.188909     -8.031204
O       21.876803    -27.747656     -6.547965
O       20.697270    -27.026958     -8.474093
C       13.044722    -11.717026     -2.068987
C       14.646665    -13.643467     -3.292154
C       14.441384    -11.591712     -2.051444
C       12.461303    -12.826367     -2.697762
C       13.262335    -13.786050     -3.315670
C       15.242518    -12.551303     -2.669744
H       14.916861    -10.752832     -1.549831
H       11.382119    -12.958286     -2.704488
H       12.818972    -14.650436     -3.802953
H       16.324241    -12.458307     -2.657036
C       12.187677    -10.712547     -1.360159
H       12.046874    -11.012873     -0.317390
H       11.207421    -10.626923     -1.840357
H       12.649666     -9.720085     -1.384419
S       15.612819    -14.830296     -4.040175
O       16.984524    -14.743200     -3.565399
O       15.088302    -16.149601     -3.727121
O       15.590834    -14.633820     -5.480858
C       15.411592    -29.245515     -7.209073
C       15.215997    -27.931959     -7.781659
H       13.926067    -30.949716     -6.983365
H       15.955063    -27.139378     -7.854883
C       13.896598    -27.873963     -8.374486
H       13.481573    -27.036205     -8.926471
C       13.229128    -29.121643     -8.080595
H       12.219865    -29.386328     -8.380191
C       14.146263    -29.940039     -7.316781
Lig     12.519138    -27.070194     -4.767466
Lig     21.022215    -24.304321      2.233117
Lig     19.672855    -27.851764      1.509200
Lig     20.942711    -24.741181    -13.500283
Lig     17.437317    -23.162635    -12.547384
Lig     27.503423    -22.547020     -4.356722
Lig     26.143265    -19.581775     -6.482138
Lig     14.379916    -28.822624     -7.752519

210
Cage with TNF - SPARTAN
Fe       2.054217      0.619841      0.655888
H        3.761526     -1.773492     -0.173154
C        3.005378     -1.092883     -0.553198
C        3.288667      0.204315     -1.129928
H        4.267324      0.662644     -1.231341
C        2.031041      0.785225     -1.540601
H        1.894719      1.757405     -2.003942
C        0.980565     -0.156727     -1.212184
H       -0.074586     -0.002789     -1.418718
C        1.581574     -1.345287     -0.645376
H        4.248805      1.628743      2.318066
C        3.163974      1.594206      2.320783
C        2.351809      0.513792      2.828124
H        2.600389      3.564342      1.401755
H        2.713525     -0.410152      3.268874
C        0.964951      0.873745      2.617724
H        0.132780      0.237762      2.886852
C        0.903397      2.205052      2.054550
C        2.271552      2.618192      1.821063
C        0.963647     -2.643404     -0.426037
C        0.533938     -3.770642     -0.351214
C       -0.233020      3.106403      1.939943
C       -1.103878      3.944973      1.941355
C        0.133200     -5.160148     -0.276238
C       -0.609969     -7.759583     -0.187367
C        1.115765     -6.110730     -0.054374
C       -1.184008     -5.615609     -0.447835
N       -1.490986     -6.867181     -0.385553
C        0.733752     -7.438937     -0.014017
H        2.148139     -5.810106      0.086360
H       -1.983326     -4.897407     -0.630870
H        1.465831     -8.214658      0.166389
H       -0.944472     -8.788842     -0.132728
C       -2.063705      5.030352      1.943531
C       -3.855640      7.058137      1.951774
C       -3.449119      4.867554      2.087334
C       -1.584731      6.323259      1.810817
C       -2.502437      7.357984      1.818044
N       -4.266419      5.862842      2.073697
H       -3.869592      3.873013      2.197625
H       -0.522039      6.505401      1.695153
H       -2.175164      8.382351      1.701944
H       -4.602691      7.842752      1.931086
Fe      -4.855935      0.515621     -6.340845
H       -4.075363     -1.903960     -8.071242
C       -4.892522     -1.509986     -7.474596
C       -5.882316     -0.573248     -7.965128
H       -5.920401     -0.133458     -8.956717
C       -6.816204     -0.320498     -6.894219
H       -7.677312      0.339906     -6.926976
C       -6.391671     -1.107120     -5.757357
H       -6.909815     -1.152586     -4.813029
C       -5.234192     -1.890153     -6.120448
H       -3.447272      2.284605     -8.113004
C       -3.641597      2.204129     -7.047930
C       -2.878216      1.427185     -6.098254
H       -5.441417      3.517472     -6.776608
H       -2.007486      0.819872     -6.324876
C       -3.490757      1.594665     -4.796718
H       -3.119858      1.146595     -3.879701
C       -4.584406      2.533480     -4.916474
C       -4.716987      2.846774     -6.323711
C       -4.689777     -3.027232     -5.391535
C       -4.301392     -4.057705     -4.891700
C       -5.230924      3.277312     -3.843889
C       -5.677324      4.024787     -3.004258
C       -3.801950     -5.328358     -4.403316
C       -2.840811     -7.682970     -3.478506
C       -3.158587     -6.165293     -5.299353
C       -3.928555     -5.778733     -3.081384
N       -3.426923     -6.891579     -2.676538
C       -2.677434     -7.372780     -4.826304
H       -3.030432     -5.867630     -6.333908
H       -4.442866     -5.175568     -2.346117
H       -2.155991     -8.052479     -5.486573
H       -2.437199     -8.601617     -3.069218
C       -6.233154      4.996411     -2.081316
C       -7.281782      6.773168     -0.326086
C       -6.044676      4.952529     -0.691314
C       -6.990495      6.038758     -2.586810
C       -7.513584      6.953125     -1.688382
N       -6.598428      5.796497      0.110101
H       -5.435100      4.163858     -0.257708
H       -7.172977      6.119495     -3.652478
H       -8.123392      7.776264     -2.036242
H       -7.718807      7.441270      0.406578
Fe     -11.870390     -2.529620      0.682990
H      -12.506931     -5.478845      0.242580
C      -12.092885     -4.798688      0.981072
C      -12.881076     -4.048982      1.936270
H      -13.963374     -4.053775      2.018862
C      -11.967820     -3.285781      2.755015
H      -12.241941     -2.613666      3.562221
C      -10.622678     -3.568929      2.297829
H       -9.721865     -3.149237      2.735927
C      -10.688407     -4.541903      1.227401
H      -14.161119     -1.898480     -1.018761
C      -13.191050     -1.483840     -0.763456
C      -11.933786     -1.818566     -1.391134
H      -13.683212     -0.037957      0.884986
H      -11.787362     -2.530979     -2.197136
C      -10.896791     -1.050439     -0.734446
H       -9.843672     -1.102435     -0.982045
C      -11.510760     -0.179124      0.242752
C      -12.922553     -0.498698      0.261868
C       -9.599209     -5.304484      0.635933
C       -8.750990     -6.048197      0.201165
C      -10.903515      0.961459      0.906346
C      -10.484106      1.994902      1.370859
C       -7.824090     -7.023696     -0.336596
C       -6.073194     -8.834476     -1.330245
C       -8.335998     -8.149132     -0.959766
C       -6.428470     -6.911551     -0.251888
N       -5.632581     -7.793776     -0.752951
C       -7.438883     -9.075574     -1.461884
H       -9.407553     -8.283938     -1.054327
H       -5.990649     -6.044049      0.239951
H       -7.793231     -9.963518     -1.967841
H       -5.343989     -9.522560     -1.741003
C      -10.093525      3.272968      1.925840
C       -9.293276      5.640368      2.962833
C       -8.792988      3.784557      1.834261
C      -11.038765      4.046248      2.575464
C      -10.627910      5.260640      3.098198
N       -8.448818      4.904667      2.364549
H       -8.031622      3.212784      1.315015
H      -12.060008      3.697240      2.675943
H      -11.326600      5.894095      3.628111
H       -8.929400      6.564755      3.395258
Fe      -4.688342     -2.478022      7.959382
H       -3.943002     -5.406274      8.583661
C       -3.554269     -4.499876      8.129537
C       -2.905229     -3.431544      8.859455
H       -2.751187     -3.383475      9.932815
C       -2.491924     -2.432516      7.901224
H       -1.978176     -1.501048      8.118774
C       -2.896549     -2.890871      6.589237
H       -2.727936     -2.386625      5.646411
C       -3.497735     -4.195839      6.714410
H       -6.207900     -2.366307     10.416966
C       -6.255044     -1.947558      9.416381
C       -6.867134     -2.563562      8.262108
H       -5.199627      0.018619      9.655837
H       -7.362589     -3.528778      8.245058
C       -6.688935     -1.669249      7.136310
H       -7.064473     -1.857959      6.135167
C       -6.022938     -0.470720      7.593983
C       -5.706031     -0.677029      8.992925
C       -3.716328     -5.108064      5.604048
C       -3.759855     -5.928399      4.717662
C       -5.910596      0.814491      6.909612
C       -5.917468      1.931232      6.443683
C       -3.777077     -6.987125      3.738018
C       -3.773245     -8.965454      1.903917
C       -3.885118     -8.291312      4.191313
C       -3.660576     -6.780671      2.352764
N       -3.672094     -7.759041      1.516311
C       -3.880420     -9.301911      3.250159
H       -3.976454     -8.498671      5.251560
H       -3.567332     -5.771091      1.955041
H       -3.974669    -10.336283      3.552796
H       -3.794156     -9.738161      1.143572
C       -5.922228      3.312264      5.995645
C       -5.941495      5.893281      5.175150
C       -6.145723      3.726589      4.671623
C       -5.715270      4.300454      6.944537
C       -5.732749      5.618040      6.523930
N       -6.124754      4.969436      4.324303
H       -6.326876      2.985549      3.895334
H       -5.535519      4.037045      7.981067
H       -5.562710      6.420882      7.228605
H       -5.925152      6.912463      4.807900
Pd      -6.376884      5.474051      2.236349
Pd      -3.540725     -7.417402     -0.594955
H       -3.295427     -2.516623      1.063665
C       -3.480210     -1.568617      1.555909
C       -3.821577      0.892817      2.933297
C       -4.399721     -0.647070      1.075770
C       -2.723472     -1.260863      2.714966
C       -2.897938     -0.037514      3.398144
C       -4.521569      0.557343      1.787554
H       -1.988210     -1.981715      3.071226
H       -3.987451      1.841445      3.427266
C       -5.330692     -0.613551     -0.060565
C       -7.346920      0.101009     -1.941736
C       -5.727324     -1.498843     -1.050065
C       -5.994949      0.626181     -0.060047
C       -6.972785      1.023502     -0.964274
C       -6.741801     -1.169623     -1.982367
H       -7.437385      2.000041     -0.885062
H       -7.055700     -1.903354     -2.723588
C       -5.505214      1.384640      1.094190
N       -8.415412      0.461689     -2.893649
O       -8.742678      1.660756     -2.964927
O       -8.951910     -0.443805     -3.548207
N       -5.166428     -2.820455     -1.114064
O       -3.944504     -2.929778     -1.272821
O       -5.950198     -3.771497     -1.001799
N       -2.089328      0.301476      4.584977
O       -2.322864      1.388736      5.147022
O       -1.203187     -0.486572      4.942567
O       -5.847214      2.495830      1.428407
Lig      2.177445     -0.321071     -1.016257
Lig      1.931137      1.560998      2.328449
Lig     -5.843381     -1.080201     -6.842350
Lig     -3.862393      2.121247     -5.836617
Lig    -11.650573     -4.048857      1.839517
Lig    -12.090988     -1.006133     -0.476883
Lig     -3.069141     -3.490129      7.638773
Lig     -6.308016     -1.465624      8.280341

194
Cage with BQ - SPARTAN
Fe     -26.097218    -16.400656     -9.620803
C      -26.927219    -19.958514     -9.044737
C      -27.007836    -21.054666     -8.539693
C      -27.580729    -13.767485     -7.435813
C      -28.352634    -13.041709     -6.852522
C      -26.994637    -22.430982     -8.080608
C      -26.988642    -24.993346     -7.203339
C      -25.959191    -23.255763     -8.488220
C      -27.977532    -22.989925     -7.245452
N      -27.922190    -24.213474     -6.839495
C      -25.961246    -24.565610     -8.041284
H      -25.168476    -22.873133     -9.124193
H      -28.806022    -22.371021     -6.898980
H      -25.161011    -25.240222     -8.315771
H      -26.997142    -26.000602     -6.803668
C      -29.187994    -12.046154     -6.207913
C      -30.757341    -10.217771     -4.972014
C      -29.844237    -12.257505     -4.983155
C      -29.348264    -10.810736     -6.813947
C      -30.147528     -9.876842     -6.177079
N      -30.597003    -11.360525     -4.442165
H      -29.742471    -13.218062     -4.475984
H      -28.870373    -10.596190     -7.763177
H      -30.318593     -8.905006     -6.621031
H      -31.420507     -9.524266     -4.468057
Fe     -36.234453    -18.266841     -8.784522
H      -36.285512    -20.948891    -10.316023
C      -36.461147    -20.529400     -9.329448
C      -37.697209    -19.897405     -8.922122
H      -38.570611    -19.742195     -9.547899
C      -37.553131    -19.503923     -7.539508
H      -38.303261    -18.998573     -6.939575
C      -36.228509    -19.895563     -7.105521
H      -35.841527    -19.752763     -6.101125
C      -35.576043    -20.601774     -8.186237
H      -37.475300    -16.750062    -10.891736
C      -36.673655    -16.615606    -10.172068
C      -35.296751    -17.021023    -10.338629
H      -37.715681    -15.584310     -8.471531
H      -34.880714    -17.514335    -11.211440
C      -34.580410    -16.655728     -9.134147
H      -33.516811    -16.811693     -8.981150
C      -35.487357    -15.961220     -8.246206
C      -36.795115    -16.005382     -8.865518
C      -34.434093    -21.504322     -8.100400
C      -33.603788    -22.381953     -8.032912
C      -35.165434    -15.102498     -7.113465
C      -34.936542    -14.263444     -6.272508
C      -32.660113    -23.485443     -8.026940
C      -30.925533    -25.566211     -7.994297
C      -32.710211    -24.393889     -9.072638
C      -31.713716    -23.717743     -7.014013
N      -30.896356    -24.716897     -7.051775
C      -31.826034    -25.458101     -9.050947
H      -33.418031    -24.261056     -9.883430
H      -31.640829    -23.026709     -6.173350
H      -31.818289    -26.182379     -9.854740
H      -30.196050    -26.367270     -7.965897
C      -34.756132    -13.207007     -5.293939
C      -34.413247    -11.226902     -3.477533
C      -33.565659    -12.974666     -4.584661
C      -35.819894    -12.352751     -5.051048
C      -35.640452    -11.339762     -4.125757
N      -33.457254    -12.027726     -3.713945
H      -32.704990    -13.624738     -4.745920
H      -36.764673    -12.490849     -5.565242
H      -36.450639    -10.663166     -3.888071
H      -34.254241    -10.471627     -2.716567
Fe     -34.945408    -20.343682      1.556549
H      -35.306544    -23.408794      1.522026
C      -34.558572    -22.640296      1.694518
C      -34.381475    -21.944789      2.950215
H      -34.979601    -22.081287      3.845869
C      -33.270132    -21.035459      2.796083
H      -32.883582    -20.364002      3.556339
C      -32.772405    -21.173988      1.443431
H      -31.920606    -20.632715      1.042689
C      -33.518493    -22.220239      0.779136
H      -37.455532    -19.827724      2.882194
C      -36.862689    -19.392598      2.083428
C      -36.890874    -19.773270      0.690045
H      -35.667732    -17.831813      3.166087
H      -37.516198    -20.547997      0.257588
C      -35.935009    -18.942902     -0.014532
H      -35.756155    -18.983952     -1.084575
C      -35.359056    -18.000661      0.920731
C      -35.889158    -18.331619      2.227333
C      -33.134287    -22.965419     -0.412673
C      -32.760736    -23.708543     -1.291183
C      -34.636451    -16.765456      0.645144
C      -34.172307    -15.663114      0.463284
C      -32.354692    -24.677216     -2.292648
C      -31.529719    -26.523785     -4.095539
C      -32.973161    -25.917458     -2.287598
C      -31.335783    -24.467787     -3.237128
N      -30.981461    -25.379215     -4.080208
C      -32.547690    -26.859519     -3.207400
H      -33.765993    -26.132707     -1.579880
H      -30.823203    -23.505159     -3.273639
H      -33.007287    -27.838076     -3.244080
H      -31.188404    -27.229246     -4.843823
C      -33.661670    -14.310008      0.341160
C      -32.749105    -11.770149      0.124559
C      -33.041275    -13.782755     -0.805106
C      -33.822129    -13.462584      1.426467
C      -33.357094    -12.165473      1.312114
N      -32.613899    -12.565346     -0.855760
H      -32.890437    -14.413670     -1.681086
H      -34.288516    -13.819317      2.338357
H      -33.442985    -11.475623      2.140956
H      -32.341982    -10.771389      0.016904
Fe     -24.680890    -18.382957      0.597107
H      -23.745734    -21.310728      0.870892
C      -23.780867    -20.491118      0.159055
C      -22.773704    -19.438475      0.093278
H      -21.914862    -19.299582      0.745443
C      -23.189114    -18.550750     -0.992467
H      -22.667900    -17.648121     -1.295318
C      -24.385166    -19.095657     -1.601253
H      -24.885200    -18.671338     -2.466734
C      -24.711980    -20.341405     -0.943287
H      -23.653772    -17.485808      3.070912
C      -24.569216    -17.373389      2.497458
C      -25.737779    -18.212123      2.506292
H      -24.116780    -15.463005      1.398737
H      -25.860866    -19.109491      3.104331
C      -26.677600    -17.660254      1.580631
H      -27.657308    -18.084163      1.383400
C      -26.143807    -16.427332      1.042747
C      -24.812116    -16.275305      1.590765
C      -25.547948    -21.428015     -1.438139
C      -26.089666    -22.411374     -1.889118
C      -26.840161    -15.349309      0.350232
C      -27.401910    -14.368944     -0.083114
C      -26.673252    -23.649130     -2.373360
C      -27.711575    -25.971435     -3.301943
C      -26.326125    -24.825030     -1.726707
C      -27.542156    -23.748615     -3.473925
N      -28.026914    -24.879302     -3.866619
C      -26.854186    -26.010040     -2.206187
H      -25.668873    -24.805141     -0.864288
H      -27.850604    -22.847659     -4.004621
H      -26.627190    -26.949420     -1.719870
H      -28.173983    -26.877766     -3.675368
C      -27.998700    -13.131910     -0.555819
C      -29.104650    -10.806505     -1.395293
C      -29.250877    -13.027947     -1.187482
C      -27.291298    -11.958095     -0.347153
C      -27.859924    -10.772059     -0.774226
N      -29.729951    -11.895049     -1.582763
H      -29.835702    -13.927648     -1.381782
H      -26.315086    -11.981358      0.124903
H      -27.332966     -9.835232     -0.652324
H      -29.558829     -9.899546     -1.776841
Pd     -31.613795    -11.871685     -2.629199
Pd     -29.442386    -24.887070     -5.481229
H      -23.840460    -14.713921    -10.201126
C      -24.581673    -14.819062     -9.415023
C      -24.497135    -15.709921     -8.280492
H      -26.161433    -13.343787    -10.024203
H      -23.683729    -16.393551     -8.059314
C      -25.699241    -15.536252     -7.493514
H      -25.913498    -16.057638     -6.565263
C      -26.498375    -14.489276     -8.090933
C      -25.835091    -14.101941     -9.318131
H      -24.718602    -18.923323    -10.703031
C      -25.682288    -18.422517    -10.688782
C      -26.066865    -17.367444    -11.601720
H      -25.445549    -16.936998    -12.380919
C      -27.423175    -16.985539    -11.283464
H      -28.003475    -16.216510    -11.783621
C      -27.864313    -17.808049    -10.176667
H      -28.854425    -17.762760     -9.732980
C      -26.813997    -18.746985     -9.846168
C      -30.414382    -16.930997     -3.774114
C      -29.046061    -18.946964     -4.099999
C      -31.560146    -19.094146     -4.017473
C      -30.262634    -19.782894     -4.186501
C      -31.629446    -17.770559     -3.835144
C      -29.115441    -17.623395     -3.914704
H      -28.095209    -19.457048     -4.197528
H      -32.578785    -17.261548     -3.721242
H      -28.223016    -17.010741     -3.857894
H      -32.451719    -19.709334     -4.052366
O      -30.489470    -15.718188     -3.600563
O      -30.195023    -20.990324     -4.398088
Lig    -36.703208    -20.085613     -8.216567
Lig    -35.766658    -16.451792     -9.351314
Lig    -33.700216    -21.802954      1.932676
Lig    -36.187357    -18.888210      1.181401
Lig    -23.768166    -19.583481     -0.656935
Lig    -25.588103    -17.189681      1.843579
Lig    -25.422303    -14.931291     -8.519618
Lig    -26.770128    -17.866107    -10.719360


