13
THF, -232.4646 + 0.0889
  C     -2.26686735     -1.89252641     14.14352347
  H     -2.32263994     -0.84410944     14.45976118
  O     -1.41190181     -1.98304024     12.99844987
  C     -2.02113551     -2.80273738     11.99562447
  H     -2.36403880     -2.16966350     11.16217203
  C     -3.20183231     -3.51036955     12.67294125
  H     -3.99957342     -3.77432668     11.97170819
  H     -2.86449967     -4.43051225     13.16541190
  H     -1.26810463     -3.49700823     11.60417930
  H     -1.83165640     -2.47357229     14.97154050
  C     -3.62358054     -2.46848973     13.71991661
  H     -4.24218439     -1.69116045     13.25516080
  H     -4.18521521     -2.89179386     14.55864043
29
ThMgClTHF, -4097.6189 + 0.1727
  O      3.66976246      3.82506329      6.26710713
  C      3.88526708      5.24445655      6.56763858
  C      5.30954725      5.51337058      6.10079326
  H      6.02809439      5.20105804      6.86716855
  H      5.47788563      6.57243545      5.88610887
  C      5.41612889      4.62259619      4.85274322
  H      6.44787482      4.38047606      4.58333930
  H      4.94855010      5.11427470      3.99251959
  H      3.70697370      5.37711174      7.63526614
  H      3.14958880      5.82432302      5.99871433
  C      4.62677873      3.37313341      5.24989346
  H      5.25763649      2.60696037      5.70999122
  H      4.06497827      2.92409950      4.42837424
 Mg      2.52000776      2.57288351      7.40268266
 Cl      2.03256502      3.73943552      9.26489546
  C      2.29894434      0.68073103      6.55794923
  C      1.95330732     -0.49989416      7.18614305
  H      1.76147919     -0.55514518      8.25617914
  C      1.84305811     -1.67121312      6.36205621
  C      1.49976647     -3.04115310      6.89084747
  C      2.73331251     -3.83370314      7.35839770
  H      3.27180168     -3.29764899      8.14819746
  H      2.43835344     -4.81298525      7.75286364
  H      3.43004166     -3.99641299      6.52913994
  H      0.80074792     -2.92963983      7.72942569
  H      0.97395674     -3.61321969      6.11798519
  C      2.12185799     -1.35585514      5.05620616
 Br      2.11807330     -2.54314297      3.57396825
  S      2.49970994      0.32977456      4.84996487
42
ThMgClTHF2, -4330.1198 + 0.2841
O      1.29414391      4.77564857      6.10769906
 C      0.30991509      5.57379863      6.84351748
 C     -0.51406977      6.27895278      5.76679087
 H     -0.05472445      7.23598447      5.49319963
 H     -1.53606500      6.47754773      6.10160328
 C     -0.44399128      5.29443858      4.58808369
 H     -0.65305459      5.76208746      3.62168673
 H     -1.15078140      4.46892121      4.72886615
 H      0.85636195      6.24193952      7.51083751
 H     -0.28978717      4.88982320      7.45038033
 C      0.99049751      4.78379475      4.68207286
 H      1.69965430      5.45839095      4.18749797
 H      1.12835981      3.76777917      4.30537630
 C      5.31556954      2.95175752      5.94050991
 C      6.63807606      3.05805145      6.72748673
 C      6.27022106      3.89127577      7.97217966
 H      7.10808740      4.48660022      8.34651872
 C      5.12267977      4.75416534      7.46650585
 H      5.47352524      5.60661458      6.86975393
 H      4.43546445      5.09256226      8.24299758
 H      5.91305911      3.24989859      8.78461008
 H      7.39716188      3.57364569      6.13010595
 H      7.03400128      2.07306012      6.98844963
 O      4.37494771      3.85834245      6.59910362
 H      5.42080073      3.26796301      4.89789381
 H      4.86251325      1.95928334      5.96369065
Mg      2.41375096      3.28404327      7.03871637
Cl      2.17000736      3.82166998      9.25965573
 C      2.05577166      1.41871875      6.09318719
 C      1.59355770      0.26862513      6.70366181
 H      1.40529157      0.22173925      7.77494142
 C      1.35552719     -0.87738443      5.86672577
 C      0.88893730     -2.21246167      6.38947247
 C      2.04815002     -3.09597250      6.88489205
 H      2.60700692     -2.59877557      7.68578928
 H      1.67328696     -4.05024184      7.27340359
 H      2.74846849     -3.30982171      6.07041351
 H      0.18510423     -2.04332897      7.21438720
 H      0.33569550     -2.74594920      5.60817133
 C      1.65287364     -0.57714575      4.56245188
Br      1.51257429     -1.73829330      3.06324651
 S      2.21101982      1.06332121      4.37779596
84
A, -8660.2574 + 0.5868
  O      0.18104168      1.55894586      0.59513191
  C      0.04242862      2.88951176      1.17662279
  C     -0.91644596      3.64617599      0.25270618
  H     -0.35852821      4.17378902     -0.52904338
  H     -1.51928125      4.37932841      0.79659694
  C     -1.75155511      2.51416984     -0.36347908
  H     -2.22606245      2.79205190     -1.30946234
  H     -2.53263355      2.18671202      0.33194024
  H      1.03548742      3.34289851      1.23048175
  H     -0.35544973      2.76170915      2.18693367
  C     -0.70458331      1.41832077     -0.53860303
  H     -0.12789857      1.55500273     -1.46252534
  H     -1.11506863      0.40585863     -0.51368147
  C      0.75111925     -2.33576130      0.43833239
  C      0.51811478     -3.35239017     -0.68855417
  C      1.42733535     -2.84712630     -1.82158715
  H      1.10123121     -3.17295343     -2.81346395
  C      1.33965174     -1.33729229     -1.65248912
  H      0.41229134     -0.93676643     -2.08197547
  H      2.19601905     -0.78964518     -2.04664589
  H      2.46199415     -3.17879832     -1.67913270
  H     -0.53009505     -3.33880282     -1.00779129
  H      0.75453310     -4.37149988     -0.36920971
  O      1.30223819     -1.14369168     -0.20813828
  H     -0.15929786     -2.05146867      0.97059123
  H      1.48862380     -2.67267659      1.17099438
 Mg      2.06182859      0.43442381      0.95770728
 Cl      2.98521795      2.10661491     -0.59177845
  C      1.43331492      0.11857837      2.99224660
  C      2.06335870     -0.14583302      4.19117864
  H      3.14703117     -0.14975015      4.27710244
  C      1.24071331     -0.41258179      5.34173441
  C      1.78856957     -0.73447315      6.70856216
  C      2.14905586     -2.22097979      6.87841432
  H      2.89744204     -2.52832876      6.13917191
  H      2.56029324     -2.41221711      7.87690920
  H      1.26500546     -2.85432387      6.74620089
  H      2.68498825     -0.12581323      6.88508084
  H      1.05850671     -0.45082248      7.47490064
  C     -0.08319893     -0.35446041      4.99324429
 Br     -1.57919755     -0.62633356      6.14384851
  S     -0.30525132      0.03468273      3.31177703
  O      6.99925579     -0.35097478     -0.71356807
  C      7.24393054     -1.74234144     -1.06690375
  C      8.74665690     -1.94035486     -0.88184550
  H      9.28852646     -1.63145965     -1.78364029
  H      9.00407960     -2.98229910     -0.66984680
  C      9.05481347     -0.98913201      0.28467939
  H     10.10898108     -0.70296178      0.34760636
  H      8.76643693     -1.44535526      1.23822720
  H      6.88437070     -1.88669456     -2.08612392
  H      6.66248759     -2.37341865     -0.38530888
  C      8.14988882      0.20298447     -0.02577226
  H      8.63554579      0.92300784     -0.69461743
  H      7.79876861      0.72421604      0.86778746
  C      6.12634898      3.48298552     -0.11240374
  C      6.26695815      4.72401559     -1.01101003
  C      5.94026456      4.18572466     -2.41585733
  H      6.38815882      4.78102197     -3.21699738
  C      6.50524687      2.77453463     -2.35230181
  H      7.59744325      2.76229598     -2.46826404
  H      6.05567518      2.06169977     -3.04591671
  H      4.85754631      4.14177865     -2.57118202
  H      7.29170348      5.11083511     -0.97883735
  H      5.59515346      5.52782933     -0.69782562
  O      6.17883062      2.32871438     -1.00492410
  H      6.93794736      3.38752993      0.61609629
  H      5.16451995      3.44568420      0.40175170
 Mg      5.01125368      0.56466364     -0.83280846
 Cl      4.60331546     -0.33402835     -2.95415918
  C      4.41563914     -0.47398681      1.05814562
  C      4.42154730     -1.85774721      1.16421220
  H      3.94834756     -2.48417703      0.40949048
  C      5.09423311     -2.44966729      2.28510348
  C      5.15042294     -3.93402245      2.54482683
  C      3.89053061     -4.46977670      3.24681923
  H      2.99030454     -4.25894467      2.65865652
  H      3.95740468     -5.55423897      3.39141773
  H      3.76091093     -4.00062931      4.22721833
  H      5.27994235     -4.45579182      1.58700265
  H      6.03101809     -4.17115730      3.15165020
  C      5.64079604     -1.46145935      3.06874234
 Br      6.62410468     -1.71055541      4.68244645
  S      5.31021475      0.12921804      2.45646938
84
1B, -8660.2661 + 0.5941
  O      1.05904054     -0.25329530     -0.84273661
  C      0.95283698     -0.25755552     -2.29107707
  C     -0.40914740      0.36344156     -2.58186994
  H     -1.20101136     -0.38873068     -2.48387264
  H     -0.46597360      0.78923207     -3.58812601
  C     -0.51942596      1.41819192     -1.46959496
  H     -1.54852102      1.72249615     -1.25721630
  H      0.05078752      2.31457656     -1.73741585
  H      1.08041905     -1.28796484     -2.62171633
  H      1.76773958      0.34999276     -2.70540469
  C      0.13454591      0.71621722     -0.27567360
  H     -0.59275165      0.16487954      0.33100238
  H      0.69587879      1.39639445      0.36853451
  C      1.48912380     -1.40100157      3.07312228
  C      0.50012415     -2.42721083      3.62726319
  C      0.57209515     -3.55528975      2.58560079
  H     -0.30359229     -4.21092521      2.59804099
  C      0.69298884     -2.77715384      1.28003281
  H     -0.28364334     -2.44548286      0.90666934
  H      1.22432051     -3.30194648      0.48364647
  H      1.46524313     -4.16990978      2.74422701
  H     -0.51268913     -2.00941645      3.66705464
  H      0.77268702     -2.75272559      4.63523573
  O      1.47300809     -1.59389889      1.62466561
  H      1.21455211     -0.36243615      3.27227714
  H      2.51205590     -1.57395692      3.41463770
 Mg      2.88275971     -0.89251130      0.22334307
 Cl      3.31362904     -2.53173291     -1.39098779
  C      3.58820695      1.19604799      0.40006981
  C      3.44765938      2.24690563     -0.49213891
  H      3.61668557      2.11513962     -1.56011773
  C      3.06641072      3.53099176      0.02360906
  C      2.90969511      4.76545131     -0.82823579
  C      4.25576612      5.37642718     -1.25718678
  H      4.84472327      4.66614933     -1.84711439
  H      4.09519869      6.27344074     -1.86672524
  H      4.85669250      5.65504761     -0.38587694
  H      2.33116703      4.50686470     -1.72627913
  H      2.32466853      5.51565068     -0.28577683
  C      2.89660708      3.44899227      1.38507299
 Br      2.36882543      4.85253774      2.55713267
  S      3.21441703      1.85838972      2.00011806
  O      7.83149332     -0.72424660      1.50881372
  C      7.95333540     -2.04397407      2.10946532
  C      9.45424509     -2.31294429      2.18504127
  H      9.82488966     -2.70885067      1.23137048
  H      9.70502648     -3.03230499      2.97049387
  C     10.01453370     -0.90713636      2.43946943
  H     11.07127571     -0.80317343      2.17637634
  H      9.90011742     -0.63836045      3.49617510
  H      7.39814130     -2.75056776      1.49113760
  H      7.49259642     -2.01933345      3.10263006
  C      9.11567081     -0.03199326      1.56709877
  H      9.49458983      0.05996416      0.54301991
  H      8.93963118      0.96800717      1.96209711
  C      5.99540070      0.31985216     -2.34156468
  C      6.76011194     -0.42454860     -3.42892443
  C      6.67238732     -1.87757858     -2.93358598
  H      7.45321543     -2.52115791     -3.34976826
  C      6.79700164     -1.73470724     -1.41578259
  H      7.83083354     -1.81039365     -1.06523681
  H      6.15537318     -2.42758842     -0.86947293
  H      5.69611612     -2.30469512     -3.18080518
  H      7.80025942     -0.08047484     -3.46805862
  H      6.31361899     -0.28140642     -4.41753578
  O      6.34443610     -0.37582349     -1.11241247
  H      6.28013189      1.36618750     -2.21533196
  H      4.91276108      0.23886762     -2.48822480
 Mg      5.98983138      0.32541299      0.82150849
 Cl      4.75822018     -1.48475184      1.90732173
  C      6.85640210      2.28268804      1.01587684
  C      6.78401815      3.23775812      2.00940732
  H      6.19752936      3.08379613      2.91380234
  C      7.51640591      4.46332851      1.81637812
  C      7.51558336      5.60423434      2.80195326
  C      6.35392322      6.58893633      2.57924281
  H      5.38701084      6.07752297      2.64154079
  H      6.36716132      7.38696366      3.33173588
  H      6.42571037      7.05465399      1.58997909
  H      7.45035339      5.19324572      3.81780547
  H      8.46601940      6.14665093      2.74228552
  C      8.17053915      4.43547490      0.61262970
 Br      9.28453488      5.80001454     -0.11079792
  S      7.89143687      2.94408502     -0.24765866
84
2B (B3LYP/6-31G*), -8660.2661 + 0.5895
  O     -1.18313150     -0.14379337      2.09817167
  C     -1.00183281     -1.13004358      3.15854592
  C     -2.32291782     -1.13059805      3.91985795
  H     -2.33915325     -0.32415204      4.66316766
  H     -2.49543923     -2.07653987      4.44155852
  C     -3.34095250     -0.86504953      2.80069644
  H     -4.29029815     -0.46016827      3.16378287
  H     -3.55021015     -1.78841694      2.25010448
  H     -0.13467981     -0.82236640      3.74286526
  H     -0.79708619     -2.10187737      2.69516819
  C     -2.59948870      0.12513660      1.89905278
  H     -2.78368872      1.16710246      2.18315395
  H     -2.82867604     -0.00633472      0.83845089
  C     -1.08643333      2.27441386     -1.21763349
  C     -1.02861910      3.80023017     -1.30513874
  C      0.10208694      4.14822120     -0.32252409
  H      0.05908027      5.18109270      0.03579169
  C     -0.12325741      3.13843619      0.79745368
  H     -0.87620540      3.47973303      1.51847146
  H      0.78330180      2.84985022      1.33348336
  H      1.07768776      3.97710656     -0.78875985
  H     -1.97535109      4.24489004     -0.97657937
  H     -0.82969815      4.14122795     -2.32503608
  O     -0.64093421      1.94794686      0.13685029
  H     -2.08804127      1.85742872     -1.34627009
  H     -0.39937293      1.79348904     -1.91852358
 Mg      0.26234005      0.08198708      0.51200676
 Cl      2.02958910      0.18431013      2.16648578
  C     -0.40483914     -1.49599845     -0.76474703
  C      0.03091753     -1.87192703     -2.02073529
  H      0.82020128     -1.32602396     -2.53348545
  C     -0.58258505     -3.02520951     -2.62375113
  C     -0.22696804     -3.53822265     -3.99589197
  C     -0.93986730     -2.77232081     -5.12470702
  H     -0.70654433     -1.70230424     -5.08269168
  H     -0.63372750     -3.14948256     -6.10791316
  H     -2.02665929     -2.88056076     -5.04104443
  H      0.85920937     -3.45484950     -4.13361358
  H     -0.47136124     -4.60357567     -4.07147161
  C     -1.53445434     -3.54383140     -1.78408686
 Br     -2.63718141     -5.06491252     -2.10511845
  S     -1.65817324     -2.64205880     -0.30024229
  O      5.17705512     -0.38171354     -1.42700368
  C      5.70117020      0.83717734     -2.01843276
  C      6.20530407      0.44118624     -3.40888299
  H      7.25293923      0.12166814     -3.36340736
  H      6.13315918      1.26665388     -4.12337749
  C      5.29953747     -0.75053077     -3.75762852
  H      5.72030554     -1.39948334     -4.53131250
  H      4.31622660     -0.40147138     -4.09204718
  H      6.48480629      1.22228709     -1.35977751
  H      4.88270675      1.56272715     -2.07431345
  C      5.17924651     -1.45798464     -2.41222749
  H      6.03812151     -2.10567394     -2.20534290
  H      4.26554717     -2.03749128     -2.27569627
  C      5.78610090      0.14929170      2.44841726
  C      6.15791636      1.30851531      3.37216996
  C      5.05773936      2.33811511      3.06935697
  H      5.33308435      3.35948825      3.34891191
  C      4.87482041      2.18043161      1.56310856
  H      5.60071819      2.77362062      0.99332565
  H      3.86524062      2.40337300      1.21256400
  H      4.12965791      2.06881929      3.58356552
  H      7.14467408      1.70923228      3.11247452
  H      6.18074887      0.99982227      4.42104400
  O      5.13829063      0.77307018      1.29171785
  H      6.63973706     -0.42355758      2.07921652
  H      5.06663898     -0.53289636      2.91032575
 Mg      3.78581805     -0.42301453      0.21280616
 Cl      2.23317856      0.91773089     -1.11580920
  C      3.90068746     -2.52281669      0.54084031
  C      2.92352452     -3.49119702      0.42577682
  H      1.89899173     -3.24496063      0.15146644
  C      3.31235722     -4.85823108      0.65606077
  C      2.35246745     -6.01837526      0.58655978
  C      1.51553284     -6.18183730      1.86778972
  H      0.92976558     -5.27815748      2.06971883
  H      0.81925696     -7.02356775      1.77310275
  H      2.16004508     -6.36546541      2.73449695
  H      1.67612671     -5.86664499     -0.26436846
  H      2.90432021     -6.94469385      0.39199982
  C      4.64657513     -4.92239892      0.96118025
 Br      5.65866289     -6.49298893      1.35000516
  S      5.39786477     -3.34879552      0.95826419
84
2B (wB97X-D/6-31G*), -8660.2755 + 0.6114
  O     -1.27931538      0.01150919      2.11384244
  C     -1.10278287     -1.02299726      3.10825426
  C     -2.49078782     -1.24072619      3.69252466
  H     -2.69699303     -0.50544440      4.47785533
  H     -2.59958786     -2.24193226      4.11534811
  C     -3.38907512     -0.99778497      2.47658688
  H     -4.41387088     -0.73072327      2.74732142
  H     -3.41768761     -1.88446229      1.83668305
  H     -0.35682907     -0.67022961      3.82078297
  H     -0.72336247     -1.92371993      2.61306245
  C     -2.67239410      0.14641367      1.76530777
  H     -3.01199150      1.12879536      2.11000350
  H     -2.75856298      0.09842245      0.67548633
  C     -1.32331867      2.53259148     -0.94925666
  C     -1.29340365      4.05495826     -0.99762401
  C     -0.06181925      4.37936463     -0.14708355
  H     -0.06244733      5.40016618      0.24193624
  C     -0.15927529      3.34261212      0.96236255
  H     -0.81018186      3.66669230      1.78195054
  H      0.80860397      3.03181330      1.36432668
  H      0.85339680      4.21855774     -0.72495450
  H     -2.19807120      4.47237927     -0.54210071
  H     -1.22308666      4.43030827     -2.02080278
  O     -0.77500676      2.18946773      0.34533987
  H     -2.32636620      2.10453855     -1.00264386
  H     -0.68914612      2.07889222     -1.71729150
 Mg      0.16398780      0.34919652      0.58498550
 Cl      1.97251510      0.13191017      2.15627876
  C     -0.31524358     -1.25407423     -0.71939420
  C      0.52810548     -1.76143562     -1.67969491
  H      1.32766064     -1.15923023     -2.10460717
  C      0.33677250     -3.12858904     -2.07343736
  C      1.25385474     -3.86619807     -3.00694277
  C      1.30691910     -3.25691262     -4.41073029
  H      1.67811938     -2.22567638     -4.38763254
  H      1.96730865     -3.84110757     -5.05988690
  H      0.30918903     -3.24010305     -4.86036858
  H      2.25798860     -3.87615832     -2.56094750
  H      0.93889418     -4.91224619     -3.07174233
  C     -0.73722995     -3.65647039     -1.41716223
 Br     -1.47341481     -5.38178673     -1.61624685
  S     -1.44048446     -2.51997507     -0.31336547
  O      4.68145493     -0.39901346     -1.75593670
  C      5.32744242      0.80815791     -2.20339717
  C      5.24331722      0.79379737     -3.73319725
  H      6.16751815      0.39518908     -4.16463964
  H      5.08105309      1.79356307     -4.14292560
  C      4.07957561     -0.16682654     -3.99880517
  H      4.10940752     -0.61359705     -4.99538027
  H      3.11821338      0.34116148     -3.86838904
  H      6.35302013      0.80957769     -1.82500660
  H      4.78384964      1.65438703     -1.77244976
  C      4.27665208     -1.18661628     -2.89242709
  H      5.06805300     -1.90921083     -3.12185024
  H      3.38037792     -1.73878536     -2.60701067
  C      5.77851275     -0.26450219      1.85509634
  C      6.46870396      0.72246615      2.78650648
  C      5.43424126      1.84931815      2.86876368
  H      5.85509163      2.80142582      3.20143951
  C      4.91803824      1.91279492      1.43951834
  H      5.54907359      2.54110515      0.80079517
  H      3.87938820      2.23977027      1.36169779
  H      4.62185373      1.57094537      3.54766936
  H      7.40241414      1.08898148      2.34624666
  H      6.69737112      0.27595625      3.75686557
  O      5.00425719      0.55993997      0.94826365
  H      6.44997631     -0.87547533      1.25003708
  H      5.08977288     -0.92070647      2.39722832
 Mg      3.43514875     -0.41028513     -0.00515649
 Cl      2.06206783      1.36748722     -0.99919002
  C      3.48035343     -2.52133989      0.17635384
  C      2.47713995     -3.38332578      0.54565336
  H      1.49771333     -3.02551741      0.85748338
  C      2.75420602     -4.78918471      0.47066769
  C      1.75439865     -5.83794656      0.86386199
  C      1.63542276     -5.97895712      2.38563078
  H      1.34580474     -5.02574514      2.84119033
  H      0.88091561     -6.72826653      2.64863362
  H      2.59217922     -6.28584603      2.82091525
  H      0.77939029     -5.56132874      0.44640741
  H      2.02766569     -6.80331250      0.42536417
  C      4.03300569     -4.99090341      0.03892182
 Br      4.89997221     -6.65186977     -0.20685979
  S      4.85766031     -3.49682087     -0.27311971
84
3B, -8660.2683 + 0.5913
  O      1.81850586      2.76415476      0.09045592
  C      0.41950631      3.05239100     -0.19712208
  C      0.06248008      4.18125052      0.76455647
  H     -0.19043502      3.77594071      1.75093779
  H     -0.78539658      4.77355852      0.40892823
  C      1.37479284      4.97985354      0.82443306
  H      1.46144740      5.60373922      1.71843958
  H      1.46633362      5.62849330     -0.05370294
  H     -0.13735303      2.12510524     -0.05449129
  H      0.33966163      3.36626811     -1.24478305
  C      2.44186808      3.88277489      0.78880391
  H      2.72264688      3.52954196      1.78526674
  H      3.34463813      4.16824107      0.24215276
  C      3.85031452     -3.83585362      1.80777694
  C      2.82741074     -4.24829597      2.86396145
  C      1.75825867     -3.15687898      2.71732436
  H      1.12610286     -3.04708150      3.60363169
  C      2.59285556     -1.90680577      2.45251948
  H      2.92395535     -1.42364273      3.37870077
  H      2.09701376     -1.18022360      1.81025500
  H      1.10961454     -3.36182730      1.85818158
  H      3.28325820     -4.21425156      3.86003518
  H      2.44492956     -5.25961687      2.69638082
  O      3.78235342     -2.38555342      1.74776199
  H      4.87666159     -4.11043599      2.06070708
  H      3.59079289     -4.23329167      0.81832097
 Mg      2.81961424      1.10452023     -0.62046320
 Cl      1.21365609     -0.56336247     -0.67526302
  C      3.91692309      1.61110018     -2.37392681
  C      3.86843216      1.02637145     -3.62527763
  H      3.22438244      0.17297650     -3.83294936
  C      4.68217245      1.60413957     -4.66220406
  C      4.75308667      1.05994620     -6.06649640
  C      5.68432281     -0.15936705     -6.18914476
  H      5.36053044     -0.96838798     -5.52343657
  H      5.69102792     -0.54678269     -7.21480211
  H      6.71198639      0.10702520     -5.91876405
  H      3.74250567      0.77434111     -6.38680897
  H      5.09033059      1.84336254     -6.75388072
  C      5.38076354      2.67508561     -4.16704474
 Br      6.60655514      3.77672973     -5.11988862
  S      5.03426771      2.96327607     -2.48273768
  O      5.66678925     -2.31957010     -0.46496435
  C      4.63600271     -2.30634865     -1.50811434
  C      5.06265806     -3.37881774     -2.51664745
  H      5.63013325     -2.92757968     -3.33857069
  H      4.20084354     -3.89434509     -2.94900669
  C      5.96828144     -4.30695413     -1.69038368
  H      6.67329455     -4.87766963     -2.30151732
  H      5.37085323     -5.01665016     -1.10641391
  H      4.59896112     -1.30425784     -1.94331438
  H      3.67957662     -2.51927956     -1.02471425
  C      6.67433549     -3.32414178     -0.76256449
  H      7.52456108     -2.83493240     -1.25418278
  H      7.00843983     -3.74846500      0.18690634
  C      8.02457878      0.71662858      1.52071781
  C      9.05597680      1.40165977      0.63422282
  C      8.26452912      1.60949892     -0.66694673
  H      8.90125223      1.72308435     -1.54883820
  C      7.39229949      0.35235465     -0.74867264
  H      7.85330950     -0.43396684     -1.35545196
  H      6.38704825      0.55933994     -1.12308860
  H      7.63247827      2.50031978     -0.59529863
  H      9.91725552      0.74288733      0.47200414
  H      9.41919600      2.33792932      1.06847609
  O      7.29338230     -0.16006115      0.61537426
  H      8.43777759      0.08876195      2.30999940
  H      7.32105409      1.43842109      1.95391119
 Mg      5.60966682     -1.28361792      1.35783192
 Cl      4.31717058      0.82050511      1.32326037
  C      6.66161229     -2.22132674      2.97990167
  C      6.21542758     -2.54069206      4.24780014
  H      5.20039520     -2.31484347      4.57411235
  C      7.13756164     -3.19044515      5.14201862
  C      6.79974446     -3.56621646      6.56230511
  C      6.88313625     -2.37544158      7.53404224
  H      6.20755553     -1.56870882      7.22804270
  H      6.61031535     -2.68136279      8.55099880
  H      7.89901064     -1.96697879      7.56159961
  H      5.78254785     -3.98025350      6.58751000
  H      7.46958142     -4.36223603      6.90501201
  C      8.34264042     -3.37496819      4.51582912
 Br      9.90297038     -4.18122467      5.25258402
  S      8.33378226     -2.76246493      2.88370867
84
4B, -8660.2647 + 0.5962
  O      2.64951847      2.81656571     -1.41310073
  C      3.00260616      3.53426566     -2.62980855
  C      1.67515132      4.04341583     -3.17769578
  H      1.17128667      3.24597889     -3.73491010
  H      1.80186424      4.90363274     -3.84175230
  C      0.90922310      4.37720969     -1.88812705
  H     -0.17586160      4.40259992     -2.02462835
  H      1.22471615      5.35299400     -1.50067028
  H      3.51778141      2.83472663     -3.29033700
  H      3.68023174      4.35370999     -2.36187880
  C      1.33659226      3.25417157     -0.93849662
  H      0.66680114      2.39193664     -0.97287113
  H      1.44106520      3.56807739      0.10272366
  C      4.99161199     -2.93386709      2.86375608
  C      4.65582062     -2.76209422      4.34209520
  C      3.64846088     -1.60083297      4.30915789
  H      3.54596444     -1.09100727      5.27127666
  C      4.23406693     -0.68676996      3.23637739
  H      4.98855342     -0.00524172      3.64364060
  H      3.48594053     -0.13148425      2.66778845
  H      2.65824153     -1.95743974      4.00434589
  H      5.55085383     -2.47783933      4.90731977
  H      4.24988903     -3.67809600      4.78074811
  O      4.91216545     -1.58928485      2.30189494
  H      5.98999077     -3.32527833      2.65875934
  H      4.25256178     -3.56160771      2.35433725
 Mg      3.29320775      0.80323560     -1.10791152
 Cl      1.86212197      0.23414589      0.65550262
  C      3.00254699      0.01081896     -3.07480123
  C      1.91826465     -0.72537545     -3.51539279
  H      1.08436111     -0.96759743     -2.85740100
  C      1.92061701     -1.15767567     -4.88944329
  C      0.82840816     -1.99567021     -5.50369181
  C      0.93614057     -3.48476970     -5.12854628
  H      0.90042376     -3.61974531     -4.04152455
  H      0.11358707     -4.06019615     -5.56959485
  H      1.88001034     -3.90902764     -5.48833354
  H     -0.14569437     -1.61149610     -5.17244888
  H      0.85215450     -1.89566101     -6.59401661
  C      3.06245240     -0.72519054     -5.51309840
 Br      3.55184156     -1.02343150     -7.32745870
  S      4.09593739      0.18080114     -4.43925325
  O      7.34856895      0.04316507      2.04293029
  C      7.90215905     -0.73479519      3.14160760
  C      9.40822486     -0.46052703      3.15072606
  H      9.92352445     -1.20258190      2.53256016
  H      9.82781813     -0.49791798      4.16064920
  C      9.49818008      0.92731944      2.50083728
  H     10.47982439      1.13713814      2.06603716
  H      9.27002336      1.71590926      3.22808105
  H      7.67331367     -1.78776888      2.97078344
  H      7.41584619     -0.39459295      4.06459674
  C      8.40667207      0.84391547      1.43956267
  H      8.75708042      0.32575040      0.54089633
  H      7.97398293      1.80712619      1.16714285
  C      3.35710849     -2.82493435     -0.36402863
  C      3.73091094     -4.29177188     -0.64301507
  C      4.92514073     -4.19458409     -1.63271518
  H      4.76264940     -4.76659359     -2.55082696
  C      5.03927463     -2.69622678     -1.92026764
  H      4.39585505     -2.37672666     -2.74484705
  H      6.05980606     -2.35180303     -2.07906764
  H      5.84650774     -4.54651193     -1.16216331
  H      2.87902774     -4.83518252     -1.06312105
  H      4.03110115     -4.80937879      0.27369883
  O      4.54258625     -2.05989912     -0.70528606
  H      2.54515662     -2.48513262     -1.01492471
  H      3.09747516     -2.58403543      0.66465472
 Mg      5.93458389     -0.96400575      0.58352220
 Cl      7.70874724     -2.43771169      0.13979039
  C      5.42320034      1.08872630     -0.21885334
  C      5.21190717      2.14533669      0.66282333
  H      4.60478873      2.02376465      1.55830224
  C      5.81715992      3.40796556      0.36294457
  C      5.66742604      4.64064591      1.21884674
  C      4.45263646      5.50136626      0.83095347
  H      3.52948934      4.91315967      0.87247955
  H      4.34796750      6.35400658      1.51124898
  H      4.56155170      5.89044130     -0.18711870
  H      5.56899017      4.32909596      2.26626966
  H      6.57726690      5.24785713      1.15552960
  C      6.51760499      3.31125361     -0.81892794
 Br      7.48492916      4.71264788     -1.66456183
  S      6.43126861      1.72898159     -1.52278947
84
2B (anti conformer) (B3LYP/6-31G*), -8660.2655 + 0.5924
  O     -1.10309322      1.64929999      0.22973845
  C     -2.03348995      1.39865652     -0.85069215
  C     -2.84696305      2.68269051     -0.96627968
  H     -3.63714456      2.70193112     -0.20689291
  H     -3.31287308      2.79340921     -1.95013472
  C     -1.78311384      3.75195103     -0.67571710
  H     -2.20746188      4.69941263     -0.33136467
  H     -1.19203296      3.95129218     -1.57657788
  H     -2.61618522      0.51544951     -0.58182818
  H     -1.46953897      1.19538916     -1.77044079
  C     -0.91337994      3.08845698      0.39841836
  H     -1.22581470      3.33542624      1.41605394
  H      0.15080078      3.30959622      0.28133473
  C     -1.19940022     -2.20536675      1.24273997
  C     -1.34343982     -3.57698771      0.57821081
  C     -0.31161551     -3.52054553     -0.56061486
  H     -0.52473650     -4.22586407     -1.36910265
  C     -0.41727348     -2.07142208     -1.01777773
  H     -1.25983371     -1.91712025     -1.70364507
  H      0.49306772     -1.67748177     -1.47316793
  H      0.69566021     -3.71686374     -0.18046586
  H     -2.35377465     -3.70735804      0.17357795
  H     -1.15579774     -4.39036172      1.28454900
  O     -0.68280718     -1.31344427      0.19918579
  H     -2.14135680     -1.78446123      1.60262102
  H     -0.47685958     -2.20587487      2.06302910
 Mg      0.48177918      0.30266569      0.85659539
 Cl      1.76757378      1.22220246     -1.00683472
  C      0.23055656      0.68974115      2.93975492
  C      1.05045811      0.42226625      4.01807254
  H      2.04260166     -0.00504149      3.88506919
  C      0.54581262      0.72121750      5.33193432
  C      1.31514095      0.45266811      6.60034471
  C      1.30103553     -1.03292166      7.00309661
  H      1.72610175     -1.65952363      6.21078260
  H      1.88466634     -1.19708978      7.91709516
  H      0.27705493     -1.37657053      7.18644488
  H      2.35566247      0.77618063      6.46115883
  H      0.90750284      1.05409804      7.42038063
  C     -0.72200029      1.23570023      5.24027755
 Br     -1.84527418      1.78171188      6.67811626
  S     -1.26776790      1.34870961      3.59030729
  O      5.01785423      1.10645806     -0.43813092
  C      4.77501361      2.13758286      0.56957609
  C      5.27576250      3.45435369     -0.04298755
  H      6.28643497      3.68618881      0.31145361
  H      4.62640041      4.29376037      0.22060490
  C      5.29058227      3.15935809     -1.55324134
  H      5.98440607      3.79821813     -2.10754608
  H      4.28911772      3.27513281     -1.98018246
  H      5.31044443      1.85536547      1.48094039
  H      3.70108672      2.14885404      0.76328829
  C      5.70111503      1.69372285     -1.58428497
  H      6.78229002      1.56513034     -1.44687473
  H      5.37923703      1.14282428     -2.47033674
  C      5.18694274     -3.25315651     -0.29257371
  C      6.34987814     -3.82807569      0.50624804
  C      6.44309281     -2.83698766      1.67654430
  H      7.42134280     -2.83303751      2.16627423
  C      6.12654758     -1.49395224      1.00999923
  H      7.02657077     -0.96841963      0.67492516
  H      5.53915140     -0.83274729      1.65172885
  H      5.68409046     -3.07218513      2.43019495
  H      7.26864545     -3.81517239     -0.09125596
  H      6.16343111     -4.85684169      0.82816504
  O      5.34098956     -1.80843046     -0.17641016
  H      5.19790967     -3.49776947     -1.35520441
  H      4.21985244     -3.53385157      0.14061705
 Mg      3.72791057     -0.50974043     -0.83260357
 Cl      2.50033833     -1.33346012      1.10602416
  C      3.67218843     -1.09440940     -2.89026171
  C      2.68527275     -0.85326344     -3.82719849
  H      1.79046048     -0.28827898     -3.57372406
  C      2.89616805     -1.34502733     -5.16260171
  C      1.89717309     -1.18365035     -6.27997286
  C      0.76123531     -2.22091653     -6.22536928
  H      0.21531446     -2.15744608     -5.27687618
  H      0.04594206     -2.05951741     -7.04061287
  H      1.15759150     -3.23805122     -6.31480761
  H      1.46536621     -0.17532974     -6.22726944
  H      2.40622597     -1.25691446     -7.24732322
  C      4.10517728     -1.98736120     -5.23888149
 Br      4.87378272     -2.80249519     -6.78245528
  S      4.95031543     -1.97937130     -3.71676855
84
2B (syn conformer) (wB97X-D/6-31G*), -8660.2724 + 0.6106
    O     -1.18313150     -0.14379337      2.09817167
  C     -1.00183281     -1.13004358      3.15854592
  C     -2.32291782     -1.13059805      3.91985795
  H     -2.33915325     -0.32415204      4.66316766
  H     -2.49543923     -2.07653987      4.44155852
  C     -3.34095250     -0.86504953      2.80069644
  H     -4.29029815     -0.46016827      3.16378287
  H     -3.55021015     -1.78841694      2.25010448
  H     -0.13467981     -0.82236640      3.74286526
  H     -0.79708619     -2.10187737      2.69516819
  C     -2.59948870      0.12513660      1.89905278
  H     -2.78368872      1.16710246      2.18315395
  H     -2.82867604     -0.00633472      0.83845089
  C     -1.08643333      2.27441386     -1.21763349
  C     -1.02861910      3.80023017     -1.30513874
  C      0.10208694      4.14822120     -0.32252409
  H      0.05908027      5.18109270      0.03579169
  C     -0.12325741      3.13843619      0.79745368
  H     -0.87620540      3.47973303      1.51847146
  H      0.78330180      2.84985022      1.33348336
  H      1.07768776      3.97710656     -0.78875985
  H     -1.97535109      4.24489004     -0.97657937
  H     -0.82969815      4.14122795     -2.32503608
  O     -0.64093421      1.94794686      0.13685029
  H     -2.08804127      1.85742872     -1.34627009
  H     -0.39937293      1.79348904     -1.91852358
 Mg      0.26234005      0.08198708      0.51200676
 Cl      2.02958910      0.18431013      2.16648578
  C     -0.40483914     -1.49599845     -0.76474703
  C      0.03091753     -1.87192703     -2.02073529
  H      0.82020128     -1.32602396     -2.53348545
  C     -0.58258505     -3.02520951     -2.62375113
  C     -0.22696804     -3.53822265     -3.99589197
  C     -0.93986730     -2.77232081     -5.12470702
  H     -0.70654433     -1.70230424     -5.08269168
  H     -0.63372750     -3.14948256     -6.10791316
  H     -2.02665929     -2.88056076     -5.04104443
  H      0.85920937     -3.45484950     -4.13361358
  H     -0.47136124     -4.60357567     -4.07147161
  C     -1.53445434     -3.54383140     -1.78408686
 Br     -2.63718141     -5.06491252     -2.10511845
  S     -1.65817324     -2.64205880     -0.30024229
  O      5.17705512     -0.38171354     -1.42700368
  C      5.70117020      0.83717734     -2.01843276
  C      6.20530407      0.44118624     -3.40888299
  H      7.25293923      0.12166814     -3.36340736
  H      6.13315918      1.26665388     -4.12337749
  C      5.29953747     -0.75053077     -3.75762852
  H      5.72030554     -1.39948334     -4.53131250
  H      4.31622660     -0.40147138     -4.09204718
  H      6.48480629      1.22228709     -1.35977751
  H      4.88270675      1.56272715     -2.07431345
  C      5.17924651     -1.45798464     -2.41222749
  H      6.03812151     -2.10567394     -2.20534290
  H      4.26554717     -2.03749128     -2.27569627
  C      5.78610090      0.14929170      2.44841726
  C      6.15791636      1.30851531      3.37216996
  C      5.05773936      2.33811511      3.06935697
  H      5.33308435      3.35948825      3.34891191
  C      4.87482041      2.18043161      1.56310856
  H      5.60071819      2.77362062      0.99332565
  H      3.86524062      2.40337300      1.21256400
  H      4.12965791      2.06881929      3.58356552
  H      7.14467408      1.70923228      3.11247452
  H      6.18074887      0.99982227      4.42104400
  O      5.13829063      0.77307018      1.29171785
  H      6.63973706     -0.42355758      2.07921652
  H      5.06663898     -0.53289636      2.91032575
 Mg      3.78581805     -0.42301453      0.21280616
 Cl      2.23317856      0.91773089     -1.11580920
  C      3.90068746     -2.52281669      0.54084031
  C      2.92352452     -3.49119702      0.42577682
  H      1.89899173     -3.24496063      0.15146644
  C      3.31235722     -4.85823108      0.65606077
  C      2.35246745     -6.01837526      0.58655978
  C      1.51553284     -6.18183730      1.86778972
  H      0.92976558     -5.27815748      2.06971883
  H      0.81925696     -7.02356775      1.77310275
  H      2.16004508     -6.36546541      2.73449695
  H      1.67612671     -5.86664499     -0.26436846
  H      2.90432021     -6.94469385      0.39199982
  C      4.64657513     -4.92239892      0.96118025
 Br      5.65866289     -6.49298893      1.35000516
  S      5.39786477     -3.34879552      0.95826419
71
3B-3THF, -8427.7781 + 0.4806
  O      2.01575401      2.65094754     -0.10776011
  C      0.64442638      2.99712337     -0.45289606
  C      0.31316308      4.17213394      0.46057793
  H      0.01357851      3.81155903      1.45121235
  H     -0.49526658      4.79084806      0.06070953
  C      1.65948956      4.91244522      0.53470624
  H      1.75095148      5.55601966      1.41399797
  H      1.80205796      5.53339753     -0.35661663
  H      0.03652294      2.10372583     -0.30237835
  H      0.61436796      3.28042187     -1.51196278
  C      2.67781789      3.76881403      0.55761331
  H      2.92562575      3.44178504      1.57161088
  H      3.60071637      3.98951643      0.01468495
  C      3.23098109     -4.27094279      2.49399026
  C      1.99679828     -4.52356674      3.35392184
  C      0.95593089     -3.59399855      2.71044279
  H      0.12374036     -3.35240742      3.37774936
  C      1.77604941     -2.35570361      2.35785230
  H      1.84373372     -1.65101490      3.19304547
  H      1.44402780     -1.83266640      1.45949798
  H      0.54150685     -4.04769048      1.80298655
  H      2.18845723     -4.23208536      4.39299965
  H      1.70023708     -5.57631254      3.34484555
  O      3.13261443     -2.86632241      2.10255008
  H      4.18434740     -4.40256723      3.01000656
  H      3.22002023     -4.87713685      1.58051276
 Mg      2.97025057      0.89265364     -0.61844986
 Cl      1.23835951     -0.62683958     -0.91340571
  C      4.37606087      1.23714130     -2.17230246
  C      4.18311419      1.03478466     -3.52633031
  H      3.25830189      0.61196204     -3.91698216
  C      5.25051915      1.41870990     -4.41341775
  C      5.19388155      1.24357113     -5.91025725
  C      5.41414550     -0.21204942     -6.35819536
  H      4.66837922     -0.88008831     -5.91208320
  H      5.33696394     -0.30035804     -7.44822570
  H      6.40656289     -0.56793756     -6.05908396
  H      4.21224964      1.58238623     -6.26821416
  H      5.94014355      1.88696589     -6.38895001
  C      6.29630335      1.93183088     -3.68983368
 Br      7.95047819      2.57996751     -4.37184669
  S      5.96963037      1.94880313     -1.97671579
  O      5.14453807     -2.26738100     -0.23965510
  C      4.23712087     -3.02043605     -1.11072757
  C      4.81477570     -2.84543248     -2.51052442
  H      4.45242308     -1.91052141     -2.94933718
  H      4.54226839     -3.67373412     -3.17107738
  C      6.32559773     -2.75660706     -2.24218860
  H      6.87474953     -2.27320599     -3.05445335
  H      6.75279684     -3.75332795     -2.08119380
  H      3.23458325     -2.60454271     -0.99073699
  H      4.25503246     -4.06696995     -0.78395067
  C      6.38285476     -1.93246999     -0.95903612
  H      6.36607231     -0.85811871     -1.15834479
  H      7.22376843     -2.18177404     -0.30715582
 Mg      4.80988262     -1.74829114      1.70807334
 Cl      3.99254604      0.49411234      1.60104253
  C      6.32547131     -2.37657726      3.03635370
  C      6.22132757     -2.71833978      4.37200699
  H      5.27554752     -2.67788393      4.91242801
  C      7.42254354     -3.13286553      5.04454190
  C      7.47560489     -3.51525294      6.50202176
  C      7.50018908     -2.29791832      7.44333551
  H      6.61968372     -1.66334364      7.29162826
  H      7.51359574     -2.61673361      8.49225023
  H      8.38835424     -1.68325113      7.26208824
  H      6.59988392     -4.13538632      6.73772071
  H      8.35759483     -4.13742318      6.68892084
  C      8.48157590     -3.09777031      4.17417033
 Br     10.28920366     -3.54487598      4.55833839
  S      8.00803957     -2.57225348      2.58330471
84
3B', -8660.2619 + 0.5932
  O      2.04307120      1.41343459     -0.86440466
  C      0.98679160      0.68334805     -1.54749257
  C      0.30967402      1.70033466     -2.46512450
  H     -0.47039343      2.25156215     -1.92650261
  H     -0.14878848      1.22519803     -3.33755607
  C      1.47828347      2.63006221     -2.82479200
  H      1.15778359      3.61456410     -3.17809590
  H      2.11022697      2.16794825     -3.59023219
  H      0.32660689      0.26110326     -0.78623771
  H      1.44975263     -0.12574519     -2.12245204
  C      2.23904514      2.70807855     -1.50386772
  H      1.83979332      3.47729526     -0.83423598
  H      3.31208321      2.86677866     -1.63224540
  C      2.02874022     -1.00886542      1.94625941
  C      1.45146354     -2.38566431      2.27550046
  C      2.22815508     -3.30947011      1.32338047
  H      1.72177896     -4.26176386      1.13942010
  C      2.32987482     -2.45786596      0.06236743
  H      1.42892990     -2.53379343     -0.55884302
  H      3.21341472     -2.65958312     -0.54505993
  H      3.22891849     -3.51546772      1.71661586
  H      0.37857723     -2.41854243      2.05213642
  H      1.58679069     -2.64251496      3.32991852
  O      2.42842169     -1.08556584      0.54215565
  H      1.31372116     -0.18793038      2.04335639
  H      2.91924390     -0.77708314      2.53696269
 Mg      3.81341603      0.31988082     -0.18992968
 Cl      4.41862713     -0.04655458     -2.45221169
  C      4.52393154      1.70609491      1.29775703
  C      5.22644480      1.43817833      2.45936188
  H      5.55632942      0.43079746      2.70545983
  C      5.51874615      2.54183911      3.33787935
  C      6.24823777      2.39210596      4.64918476
  C      5.38697013      1.73866230      5.74421953
  H      5.04512764      0.74389474      5.43648033
  H      5.95816041      1.62724929      6.67330185
  H      4.50050654      2.34563600      5.95899172
  H      7.14757103      1.78099944      4.49194563
  H      6.59376002      3.37200590      4.99545215
  C      5.01477362      3.70362456      2.81265429
 Br      5.12835147      5.44884939      3.56948619
  S      4.20089497      3.43597334      1.29461385
  O      8.06694629     -1.84429640     -1.73330906
  C      7.07889264     -2.66193421     -2.44612545
  C      7.77559794     -3.05592205     -3.74396569
  H      7.64439181     -2.27428031     -4.50115868
  H      7.38290122     -3.99204341     -4.15148348
  C      9.24808785     -3.15607068     -3.31563433
  H      9.94910629     -3.07605468     -4.15154429
  H      9.43634666     -4.10646502     -2.80335441
  H      6.18144336     -2.05407650     -2.56997674
  H      6.85201432     -3.53076940     -1.81898624
  C      9.38634332     -1.99014815     -2.33900264
  H      9.62524880     -1.05124440     -2.85227054
  H     10.10920204     -2.15755851     -1.53709435
  C      8.40978019      2.00224626      0.54800906
  C      8.48477858      3.29420539     -0.26364584
  C      7.47210397      3.03978892     -1.38973194
  H      7.62574874      3.68036718     -2.26338916
  C      7.70637067      1.56900315     -1.71187564
  H      8.56240786      1.43133180     -2.38466550
  H      6.83198321      1.05049230     -2.10920518
  H      6.45140138      3.18796312     -1.02147569
  H      9.49179423      3.43800935     -0.67265292
  H      8.23508407      4.16556303      0.34784779
  O      8.04643793      0.96107088     -0.42571894
  H      9.35282013      1.70500972      1.01091293
  H      7.61552571      2.03600857      1.29807213
 Mg      7.79425583     -1.00008505      0.12797773
 Cl      5.58812831     -1.62174556      0.66495790
  C      9.37339625     -1.52178333      1.43937574
  C      9.34714550     -2.26779820      2.60106159
  H      8.42259927     -2.68976403      2.99179106
  C     10.59634980     -2.47686911      3.28345495
  C     10.72504406     -3.23027773      4.58313201
  C     10.46098763     -2.34196622      5.81265708
  H      9.46078009     -1.89637226      5.76821975
  H     10.53441220     -2.92441186      6.73882086
  H     11.18900792     -1.52542349      5.86386767
  H     10.01313332     -4.06575077      4.58111950
  H     11.72623456     -3.66914823      4.66295510
  C     11.61352302     -1.86050432      2.60110671
 Br     13.45725942     -1.84195948      3.06915202
  S     11.04518743     -1.04633619      1.17004897
84
1TS, -8660.2549 + 0.5938
  O     -3.14902561     -0.54942816     -1.04984768
  C     -3.01577919      0.36146791     -2.18765236
  C     -4.41275381      0.94232388     -2.38975143
  H     -5.01371298      0.28529745     -3.02941641
  H     -4.37997241      1.93231505     -2.85407774
  C     -4.96844147      0.96053239     -0.95814542
  H     -6.06053807      1.01002597     -0.91380205
  H     -4.56089741      1.80889101     -0.39855892
  H     -2.63870801     -0.22331960     -3.02747087
  H     -2.28543081      1.12579033     -1.90824534
  C     -4.42985858     -0.34920558     -0.38942738
  H     -5.07820975     -1.19755704     -0.63475392
  H     -4.25953330     -0.32742662      0.68853218
  C     -3.39932446     -3.54378019      1.63589797
  C     -4.17197134     -4.86744936      1.66488614
  C     -3.94463070     -5.42989894      0.25224293
  H     -4.70482497     -6.15695457     -0.04872945
  C     -3.98065253     -4.16805406     -0.59887124
  H     -5.00958106     -3.83895817     -0.79541457
  H     -3.43084528     -4.22677109     -1.53961990
  H     -2.96043997     -5.90499983      0.17737601
  H     -5.24020202     -4.69241522      1.83747392
  H     -3.80746952     -5.53097232      2.45415618
  O     -3.32638468     -3.15777875      0.22498259
  H     -3.89470609     -2.73417847      2.17985174
  H     -2.37163690     -3.64646194      1.99000862
 Mg    -1.73524535     -2.03825066     -0.58201085
 Cl     -1.46612609     -2.70658063     -2.80279680
  C     -0.23022943      0.39458926      0.49553724
  C     -0.61022139      1.69282805      0.20354972
  H     -0.09727018      2.27072569     -0.56319607
  C     -1.68300421      2.27576266      0.96612274
  C     -2.16249248      3.69343985      0.78063218
  C     -1.20310142      4.73124530      1.39085878
  H     -0.20830314      4.66500598      0.93649396
  H     -1.58085342      5.74798859      1.23336852
  H     -1.09094009      4.57137925      2.46849032
  H     -2.27131964      3.89553327     -0.29350694
  H     -3.15610716      3.81238763      1.22702547
  C     -2.14139156      1.36970562      1.88831177
 Br     -3.56050410      1.62920221      3.13220056
  S     -1.27239511     -0.14147756      1.82398559
  O      2.80057832     -1.11264154      1.61487764
  C      2.21728629     -1.51320930      2.89465098
  C      3.40355346     -1.96805226      3.73927373
  H      3.63613677     -3.02021827      3.53751986
  H      3.20940827     -1.86118719      4.81057039
  C      4.53462904     -1.05937814      3.23375323
  H      5.53364745     -1.45293924      3.44263985
  H      4.45900238     -0.06346659      3.68515040
  H      1.47736184     -2.28556868      2.68571755
  H      1.71884215     -0.63835803      3.32665523
  C      4.25135004     -0.98770400      1.73549921
  H      4.70447981     -1.82656239      1.19369053
  H      4.54566029     -0.05006610      1.26169102
  C      1.95035953     -1.15980191     -2.97438843
  C      2.60637649     -2.23683882     -3.83271477
  C      2.42653131     -3.49634060     -2.97083355
  H      3.12650066     -4.29752504     -3.22714223
  C      2.65526239     -2.96677548     -1.55780438
  H      3.71996642     -2.94964839     -1.29242171
  H      2.08298008     -3.49004812     -0.79156871
  H      1.40386214     -3.87420712     -3.06577371
  H      3.66909536     -2.01501925     -3.98672015
  H      2.12556547     -2.31951582     -4.81150532
  O      2.18397246     -1.58576097     -1.59034547
  H      2.38886499     -0.16642399     -3.08821285
  H      0.86917450     -1.12596952     -3.13149578
 Mg      1.77239923     -0.30064581     -0.01392212
 Cl     -0.06957739     -3.11825991      0.70621298
  C      3.02142015      1.38349680     -0.54160941
  C      2.93174818      2.69792047     -0.12437889
  H      2.12022024      3.03943050      0.51692773
  C      3.95762201      3.61181488     -0.55288590
  C      3.96941029      5.07793653     -0.20226568
  C      3.06270811      5.91908675     -1.11889570
  H      2.02745356      5.56027548     -1.08445181
  H      3.06784302      6.97278448     -0.81511133
  H      3.40071281      5.86165305     -2.15920193
  H      3.63846792      5.19699862      0.83817046
  H      4.99299240      5.46488591     -0.25293637
  C      4.87196897      2.95499068     -1.33491819
 Br      6.42824241      3.70523451     -2.14185072
  S      4.47301489      1.26950621     -1.53313646
84
2TS, -8660.2616 + 0.5950
  O     -1.20259634     -1.66732386      1.49356968
  C     -1.23859242     -3.07074544      1.88305723
  C     -2.51159545     -3.21859670      2.71230495
  H     -2.32627708     -2.93652599      3.75560399
  H     -2.89418159     -4.24348230      2.69933752
  C     -3.45511982     -2.21327589      2.03467378
  H     -4.27712438     -1.88562551      2.67830670
  H     -3.88234860     -2.64549555      1.12350385
  H     -0.31881704     -3.28682612      2.42783045
  H     -1.27501783     -3.68194205      0.97466365
  C     -2.51164052     -1.06370538      1.67510800
  H     -2.43543222     -0.32711694      2.48397904
  H     -2.78625857     -0.55525857      0.74780217
  C     -0.49080780      2.20860799      0.29772942
  C     -0.77406514      3.24874332      1.37756876
  C      0.22420310      2.85510322      2.47836969
  H     -0.05962654      3.22100945      3.46946269
  C      0.22321096      1.32812804      2.41051111
  H     -0.53711921      0.87820870      3.05805995
  H      1.20040877      0.89373420      2.63005576
  H      1.22570560      3.23338505      2.24949238
  H     -1.80603389      3.16021928      1.73781266
  H     -0.62944707      4.26949200      1.01141737
  O     -0.12926854      1.00260865      1.03010910
  H     -1.34861060      1.96406756     -0.33304703
  H      0.35441500      2.48651365     -0.33959833
 Mg      0.31504541     -0.84082121      0.11830528
 Cl      3.91356194      1.54816730      2.25064953
  C     -0.76812482     -1.28413978     -1.68597035
  C     -0.54297296     -0.94782641     -3.00641200
  H      0.30079907     -0.32563340     -3.29706594
  C     -1.45379580     -1.46103665     -3.99531518
  C     -1.35058383     -1.14472691     -5.46524471
  C     -1.87433901      0.26098309     -5.81019347
  H     -1.32398710      1.03211829     -5.25934431
  H     -1.76825390      0.46734464     -6.88221712
  H     -2.93358116      0.35527369     -5.54733491
  H     -0.29912950     -1.22180323     -5.77319786
  H     -1.90387525     -1.88948566     -6.04765776
  C     -2.41650080     -2.22903445     -3.39323481
 Br     -3.85836423     -3.14361827     -4.24903292
  S     -2.20112182     -2.31187948     -1.66829733
  O      5.28839211     -1.02768854      0.21669308
  C      5.58958834     -1.83650424     -0.95789355
  C      6.83160561     -2.62786103     -0.56394166
  H      7.73502699     -2.02633755     -0.71925580
  H      6.93210748     -3.55021295     -1.14324711
  C      6.59233266     -2.88295493      0.93353903
  H      7.51192985     -3.09936015      1.48432062
  H      5.90422583     -3.72167328      1.07230034
  H      5.73407394     -1.15159036     -1.79672859
  H      4.72903246     -2.48329459     -1.15452482
  C      5.93490864     -1.58667217      1.40853313
  H      6.66100925     -0.84625941      1.75804467
  H      5.16865187     -1.73121682      2.17046676
  C      6.51830090      2.11652958     -0.03972069
  C      6.49750879      3.66089931      0.01696889
  C      5.18842671      4.04621259     -0.70545177
  H      5.26830046      4.98379435     -1.26348828
  C      4.94223525      2.84497922     -1.61048970
  H      5.58532765      2.86163799     -2.50065608
  H      3.90742622      2.68324683     -1.91220642
  H      4.36921894      4.13539207      0.01500174
  H      7.36887765      4.07456571     -0.50067077
  H      6.51391041      4.02143873      1.04819428
  O      5.33079576      1.71536443     -0.78414521
  H      7.39713383      1.73118268     -0.56854000
  H      6.44590491      1.65511360      0.94542266
 Mg      3.90910025      0.48022958      0.21392443
 Cl      2.23221625      0.61811146     -1.38403484
  C      1.94721579     -1.98861028      1.01135935
  C      2.33909528     -3.16104688      0.38134414
  H      2.17214995     -3.31944778     -0.68417875
  C      2.94625778     -4.18722156      1.18699172
  C      3.37029046     -5.53370096      0.65515022
  C      2.21775776     -6.55418730      0.62969067
  H      1.38523246     -6.18993317      0.01784509
  H      2.55394160     -7.51085170      0.21310098
  H      1.83908844     -6.73643302      1.64111040
  H      3.75904651     -5.40952933     -0.36437373
  H      4.19121248     -5.93447109      1.26127259
  C      3.01818453     -3.76846352      2.49341883
 Br      3.79229198     -4.72824811      3.94934758
  S      2.36030194     -2.16824078      2.70945085
84
3TS, -8660.2631 + 0.5979
  O     -2.35052861      3.72072488      0.08171067
  C     -3.53048832      4.51897471     -0.24144211
  C     -3.23581567      5.88957003      0.35815008
  H     -3.50010672      5.90712605      1.42181787
  H     -3.79122721      6.68628952     -0.14503727
  C     -1.71445457      6.00741247      0.17292785
  H     -1.25157719      6.73084858      0.85019982
  H     -1.47773493      6.30372374     -0.85527605
  H     -4.39491459      4.00195228      0.17527642
  H     -3.62610820      4.55893640     -1.33236730
  C     -1.23130167      4.58073774      0.44335894
  H     -1.00730371      4.40639742      1.50056914
  H     -0.37216291      4.28511047     -0.16458187
  C     -0.66929376     -3.36531563      0.35321383
  C     -1.70679924     -4.14289734      1.15998601
  C     -2.99007805     -3.34353245      0.89406394
  H     -3.76503840     -3.50084026      1.64948221
  C     -2.47892849     -1.90658530      0.89569111
  H     -2.42412468     -1.48662241      1.90356270
  H     -3.06050095     -1.23103261      0.26627491
  H     -3.41051394     -3.60410976     -0.08430664
  H     -1.44990205     -4.11613181      2.22491276
  H     -1.77227653     -5.19015490      0.84967744
  O     -1.11908630     -1.98171226      0.36047966
  H      0.32900000     -3.39288041      0.79235999
  H     -0.62929883     -3.70422680     -0.68991178
 Mg     -2.31513339      1.65916155      0.11507155
 Cl     -4.55166255      1.12392820      0.03181075
  C     -1.04939906      0.93253226     -1.52464362
  C     -1.85429945      0.38039660     -2.51327479
  H     -2.66197114     -0.30807533     -2.27154495
  C     -1.63315338      0.77973160     -3.87492147
  C     -2.42616761      0.25383142     -5.04520556
  C     -1.88238352     -1.07176902     -5.60640433
  H     -1.88037182     -1.85450317     -4.83861610
  H     -2.50089946     -1.42121288     -6.44086307
  H     -0.85667892     -0.95194097     -5.97237452
  H     -3.46524400      0.10950112     -4.72420376
  H     -2.44619964      1.00356308     -5.84401433
  C     -0.60512786      1.68992722     -3.92602177
 Br      0.11925506      2.49349273     -5.49272185
  S      0.04777514      2.04041405     -2.35407109
  O      1.41791598     -1.46182775     -1.26486869
  C      0.88259574     -1.63764167     -2.61323977
  C      1.80755411     -2.64195998     -3.30553237
  H      2.61866431     -2.12316370     -3.82965949
  H      1.27214182     -3.25200390     -4.03898890
  C      2.36726910     -3.45227872     -2.12916668
  H      3.31082887     -3.95598671     -2.35861935
  H      1.64751455     -4.21128577     -1.80096443
  H      0.85323007     -0.66290577     -3.10056201
  H     -0.13944824     -2.01306623     -2.51663229
  C      2.53362699     -2.37825426     -1.06226201
  H      3.46943147     -1.82208335     -1.19920478
  H      2.48646540     -2.73401047     -0.03425973
  C      2.13257690      2.08973802      1.40917673
  C      3.58875928      2.53861226      1.27785947
  C      3.82828636      2.47425772     -0.23722624
  H      4.88596815      2.39553502     -0.50658084
  C      3.04291925      1.22500962     -0.61616909
  H      3.62380191      0.31939763     -0.40599336
  H      2.69525510      1.20485014     -1.64962105
  H      3.41106112      3.35547689     -0.73924483
  H      4.24727742      1.83393896      1.79674531
  H      3.75048332      3.53446117      1.70097421
  O      1.86983844      1.24545510      0.24006325
  H      1.93369919      1.49976886      2.30403248
  H      1.43073053      2.92714769      1.36678082
 Mg      0.42173758     -0.40248368      0.41281655
 Cl     -1.04770208      1.08342408      2.01444761
  C      1.50659050     -1.34611791      2.07260643
  C      0.94048728     -1.85069520      3.22739238
  H     -0.13997592     -1.93001944      3.34230051
  C      1.81656508     -2.24600647      4.30034297
  C      1.32833961     -2.77050259      5.62667361
  C      0.84477594     -1.64984979      6.56539462
  H      0.03499394     -1.07359209      6.10462835
  H      0.47473536     -2.06354780      7.51114840
  H      1.66109211     -0.95566118      6.79182679
  H      0.50246975     -3.47290352      5.45070737
  H      2.12410044     -3.33979466      6.11980997
  C      3.12048839     -2.02702822      3.94204896
 Br      4.67585591     -2.36751774      4.99433185
  S      3.25056108     -1.35746937      2.33714989
84
C (B3LYP/6-31G*), -8660.2635 + 0.5886
  O      3.54210583      2.35901380      1.34269820
  C      2.71149690      1.66427085      0.39311985
  C      2.04892337      2.77957425     -0.39588887
  H      1.18777819      3.17532947      0.15229793
  H      1.71169760      2.43717223     -1.37742304
  C      3.16790111      3.82601763     -0.49220888
  H      2.78061159      4.84438895     -0.56567438
  H      3.79039317      3.63095313     -1.36856269
  H      2.02921606      1.04135711      0.97352583
  H      3.34097834      1.02996721     -0.24026146
  C      3.97796761      3.62250576      0.79467632
  H      3.78540450      4.37844125      1.55978104
  H      5.05552687      3.56325917      0.60927403
  C      3.58216579     -4.12073113      1.18563516
  C      2.55646190     -3.75782970      2.25138344
  C      1.54543138     -2.92434623      1.45990538
  H      0.94789710     -2.27132841      2.09874040
  C      2.44824798     -2.12818423      0.53440778
  H      2.83735150     -1.23476416      1.02880062
  H      1.99577773     -1.85681560     -0.42110703
  H      0.87426944     -3.56908686      0.88154824
  H      3.01353469     -3.14089892      3.03130299
  H      2.11736434     -4.64500166      2.71371607
  O      3.56650528     -3.01275029      0.25233285
  H      4.60049921     -4.22008471      1.57000836
  H      3.30731207     -5.02646871      0.63371424
 Mg      3.98398856      1.87982061      3.29099872
 Cl      3.21960328     -0.27844979      3.50635518
  C      4.80825283     -0.62629138     -1.73774370
  C      3.65916867     -0.43819596     -2.47693805
  H      2.85045244     -1.16812779     -2.49033195
  C      3.55454796      0.77517541     -3.23619886
  C      2.38517315      1.11770892     -4.11638962
  C      2.54086278      0.55444702     -5.53371680
  H      2.62033438     -0.53773030     -5.51208044
  H      1.68388751      0.82119490     -6.16095894
  H      3.44707124      0.95005999     -6.00287016
  H      1.46857967      0.71897771     -3.66468132
  H      2.26723470      2.20586290     -4.16717683
  C      4.68701848      1.52289344     -3.07204065
 Br      5.07588405      3.16363333     -3.92106177
  S      5.82371166      0.75962964     -2.01127790
  O      5.79611374     -3.86468745     -1.63134237
  C      5.10108904     -4.12373558     -2.86891355
  C      6.07472172     -4.93402295     -3.71835659
  H      6.69632416     -4.27214378     -4.32909119
  H      5.55167707     -5.62338869     -4.38506606
  C      6.92782341     -5.64329630     -2.66051981
  H      7.90143105     -5.96380087     -3.03804365
  H      6.40787747     -6.52345172     -2.26692825
  H      4.81784766     -3.16194932     -3.30471517
  H      4.19549926     -4.69075582     -2.62748936
  C      7.05150912     -4.57653637     -1.58176577
  H      7.86033519     -3.86850791     -1.79241130
  H      7.16933435     -4.96053279     -0.56765870
  C      6.97052331      2.73982975      3.60460438
  C      8.28453034      2.47022679      2.87109630
  C      7.82373498      2.03589562      1.47684010
  H      8.56392625      1.43305068      0.94626839
  C      6.58377874      1.22667696      1.80723783
  H      6.83479633      0.21867036      2.14055633
  H      5.83921840      1.17539248      1.00941490
  H      7.56973406      2.90172537      0.85436792
  H      8.82525155      1.64674003      3.34981623
  H      8.93532109      3.34766642      2.86011884
  O      5.98344657      1.93400055      2.91687922
  H      6.98481923      2.43390088      4.65262955
  H      6.63835020      3.77905027      3.54484573
 Mg      5.34790404     -2.23597357     -0.43707933
 Cl      3.62553754      3.75168086      4.53398328
  C      6.75577777     -2.27646173      1.14691348
  C      6.47386900     -2.28757273      2.49523216
  H      5.46885770     -2.43774402      2.88507119
  C      7.55768394     -2.00267110      3.39269767
  C      7.39575963     -1.90405040      4.88385616
  C      6.97937362     -0.49513622      5.32138872
  H      6.04540815     -0.19731080      4.83308295
  H      6.83141247     -0.45066365      6.40528244
  H      7.75683864      0.22985022      5.05608974
  H      6.63253554     -2.62361274      5.20094780
  H      8.32873133     -2.18562352      5.38427878
  C      8.70107529     -1.76520100      2.68330536
 Br     10.39118817     -1.30930923      3.38537992
  S      8.44642193     -1.90568585      0.97353639
84
C (wB97X-D/6-31G*), -8660.2736 + 0.6081
  O      3.54210583      2.35901380      1.34269820
  C      2.71149690      1.66427085      0.39311985
  C      2.04892337      2.77957425     -0.39588887
  H      1.18777819      3.17532947      0.15229793
  H      1.71169760      2.43717223     -1.37742304
  C      3.16790111      3.82601763     -0.49220888
  H      2.78061159      4.84438895     -0.56567438
  H      3.79039317      3.63095313     -1.36856269
  H      2.02921606      1.04135711      0.97352583
  H      3.34097834      1.02996721     -0.24026146
  C      3.97796761      3.62250576      0.79467632
  H      3.78540450      4.37844125      1.55978104
  H      5.05552687      3.56325917      0.60927403
  C      3.58216579     -4.12073113      1.18563516
  C      2.55646190     -3.75782970      2.25138344
  C      1.54543138     -2.92434623      1.45990538
  H      0.94789710     -2.27132841      2.09874040
  C      2.44824798     -2.12818423      0.53440778
  H      2.83735150     -1.23476416      1.02880062
  H      1.99577773     -1.85681560     -0.42110703
  H      0.87426944     -3.56908686      0.88154824
  H      3.01353469     -3.14089892      3.03130299
  H      2.11736434     -4.64500166      2.71371607
  O      3.56650528     -3.01275029      0.25233285
  H      4.60049921     -4.22008471      1.57000836
  H      3.30731207     -5.02646871      0.63371424
 Mg      3.98398856      1.87982061      3.29099872
 Cl      3.21960328     -0.27844979      3.50635518
  C      4.80825283     -0.62629138     -1.73774370
  C      3.65916867     -0.43819596     -2.47693805
  H      2.85045244     -1.16812779     -2.49033195
  C      3.55454796      0.77517541     -3.23619886
  C      2.38517315      1.11770892     -4.11638962
  C      2.54086278      0.55444702     -5.53371680
  H      2.62033438     -0.53773030     -5.51208044
  H      1.68388751      0.82119490     -6.16095894
  H      3.44707124      0.95005999     -6.00287016
  H      1.46857967      0.71897771     -3.66468132
  H      2.26723470      2.20586290     -4.16717683
  C      4.68701848      1.52289344     -3.07204065
 Br      5.07588405      3.16363333     -3.92106177
  S      5.82371166      0.75962964     -2.01127790
  O      5.79611374     -3.86468745     -1.63134237
  C      5.10108904     -4.12373558     -2.86891355
  C      6.07472172     -4.93402295     -3.71835659
  H      6.69632416     -4.27214378     -4.32909119
  H      5.55167707     -5.62338869     -4.38506606
  C      6.92782341     -5.64329630     -2.66051981
  H      7.90143105     -5.96380087     -3.03804365
  H      6.40787747     -6.52345172     -2.26692825
  H      4.81784766     -3.16194932     -3.30471517
  H      4.19549926     -4.69075582     -2.62748936
  C      7.05150912     -4.57653637     -1.58176577
  H      7.86033519     -3.86850791     -1.79241130
  H      7.16933435     -4.96053279     -0.56765870
  C      6.97052331      2.73982975      3.60460438
  C      8.28453034      2.47022679      2.87109630
  C      7.82373498      2.03589562      1.47684010
  H      8.56392625      1.43305068      0.94626839
  C      6.58377874      1.22667696      1.80723783
  H      6.83479633      0.21867036      2.14055633
  H      5.83921840      1.17539248      1.00941490
  H      7.56973406      2.90172537      0.85436792
  H      8.82525155      1.64674003      3.34981623
  H      8.93532109      3.34766642      2.86011884
  O      5.98344657      1.93400055      2.91687922
  H      6.98481923      2.43390088      4.65262955
  H      6.63835020      3.77905027      3.54484573
 Mg      5.34790404     -2.23597357     -0.43707933
 Cl      3.62553754      3.75168086      4.53398328
  C      6.75577777     -2.27646173      1.14691348
  C      6.47386900     -2.28757273      2.49523216
  H      5.46885770     -2.43774402      2.88507119
  C      7.55768394     -2.00267110      3.39269767
  C      7.39575963     -1.90405040      4.88385616
  C      6.97937362     -0.49513622      5.32138872
  H      6.04540815     -0.19731080      4.83308295
  H      6.83141247     -0.45066365      6.40528244
  H      7.75683864      0.22985022      5.05608974
  H      6.63253554     -2.62361274      5.20094780
  H      8.32873133     -2.18562352      5.38427878
  C      8.70107529     -1.76520100      2.68330536
 Br     10.39118817     -1.30930923      3.38537992
  S      8.44642193     -1.90568585      0.97353639
Supplementary information
3
MgCl2, -1120.6956 + -0.0206
Cl     -9.56952542      3.65127728      0.00000000
 Cl     -5.18307141      3.66430676      0.00000000
 Mg     -7.37640317      3.65564596      0.00000000
16
MgCl2THF, -1353.2044 + 0.0841
  O      3.79503921      3.78594220      6.46137615
  C      4.01225014      5.21939495      6.68605206
  C      5.34886545      5.51587289      6.01468278
  H      6.17795255      5.30798238      6.70034853
  H      5.42287291      6.55952355      5.69669540
  C      5.35844960      4.52284782      4.84016474
  H      6.36094965      4.32903157      4.44883347
  H      4.73625576      4.89298187      4.01761994
  H      3.98512402      5.39132348      7.76259586
  H      3.18435949      5.76044430      6.21646862
  C      4.73733703      3.27363045      5.45908735
  H      5.47620972      2.65757822      5.98180319
  H      4.17448683      2.64502030      4.76786419
 Mg      2.36253588      2.67242993      7.36648739
 Cl      1.48155428      3.91802715      9.00003958
 Cl      2.31397745      0.69430893      6.32577075
29
MgCl2THF2, -1585.7054 + 0.1944
O      1.37265123      4.91091709      5.87444407
 C      0.76675705      6.05624417      6.55680329
 C     -0.42766017      6.48759796      5.68317461
 H     -0.20113957      7.42086853      5.15673962
 H     -1.32721852      6.65314271      6.28223979
 C     -0.59277739      5.33121533      4.67714536
 H     -1.02642916      5.65407307      3.72622200
 H     -1.22349799      4.53709289      5.09112046
 H      1.52606204      6.83986447      6.64647605
 H      0.48793284      5.71240456      7.55378304
 C      0.83561593      4.82618267      4.52482784
 H      1.43353614      5.47333361      3.86933681
 H      0.93310270      3.78691039      4.20857710
 C      5.21101947      2.90141023      6.08574698
 C      6.59081229      3.30299871      6.60975020
 C      6.29497331      3.73566424      8.05497154
 H      7.06361427      4.39124332      8.47442782
 C      4.95203356      4.44283221      7.90897824
 H      5.07308706      5.47918208      7.57022175
 H      4.31914134      4.41678430      8.79741867
 H      6.19546283      2.86189602      8.70899360
 H      6.99340347      4.14478654      6.03437345
 H      7.30508730      2.47731169      6.54463308
 O      4.25831725      3.70250712      6.85949133
 H      5.05152018      3.12026087      5.02794843
 H      4.97838608      1.84848261      6.26280173
Mg      2.22438989      3.30748696      6.87507225
Cl      1.61426035      3.64375419      9.05339100
Cl      2.01091626      1.55126146      5.43005988
42
MgCl2THF3c, -1818.1927 + 0.4428
 O      1.84258930      3.94840886      8.62542185
  C      2.07995434      3.15224328      9.81433467
  C      0.69171127      2.82683299     10.41013908
  H      0.63659067      3.14854025     11.45525447
  H      0.48896369      1.75433731     10.37025853
  C     -0.29537985      3.61751585      9.51843059
  H     -1.11343890      4.07168816     10.08559657
  H     -0.72158894      2.95821143      8.75705114
  H      2.69338137      3.74530872     10.50601494
  H      2.62866208      2.26395330      9.50192096
  C      0.59885681      4.65792029      8.85034125
  H      0.80135727      5.51251608      9.51245119
  H      0.26209150      5.02235009      7.88046203
  C      5.26084486      2.22114115      7.34721477
  C      6.60124529      2.86706706      7.69870817
  C      6.17582760      4.10478377      8.50745430
  H      6.94018350      4.88703711      8.53247990
  C      4.91360886      4.55334002      7.77397306
  H      5.14407115      5.19524981      6.91567954
  H      4.17140311      5.04982800      8.40074338
  H      5.94110070      3.82628287      9.54156360
  H      7.13180462      3.17152666      6.78913149
  H      7.25126497      2.18843989      8.25842935
  O      4.31347950      3.32619549      7.27924446
  H      5.24248170      1.71098529      6.38323132
  H      4.91304280      1.52827127      8.12039556
 Mg      2.32734572      3.08833004      6.63598392
 Cl      1.45463079      4.93712988      5.51277701
 Cl      1.54351012      0.97174015      7.22134411
  C      2.67624148      1.34611170      3.94878182
  H      3.45071538      0.64249193      3.61041957
  H      1.94753718      0.81508058      4.56052286
  O      3.30189204      2.33768086      4.79963048
  C      3.95173249      3.28150671      3.91303097
  C      3.10836706      3.32133862      2.62092825
  H      3.74411806      3.18401324      1.74041564
  H      2.59067073      4.27813391      2.52603895
  H      4.97277017      2.92364259      3.72300779
  H      3.98494629      4.23909496      4.43215582
  C      2.09852372      2.15845683      2.78974824
  H      1.98610493      1.55640219      1.88287196
  H      1.11543455      2.54967079      3.06554642
42
MgCl2THF3t, -1818.1809 + 0.3055
  O      1.01653003      4.44833778      5.91643814
  C      0.19967158      5.25314760      6.82341605
  C     -0.38826383      6.36807773      5.95780114
  H      0.28685436      7.23163869      5.93139854
  H     -1.35792679      6.70981892      6.33234289
  C     -0.46413338      5.70966794      4.57257021
  H     -0.51800952      6.43078653      3.75155569
  H     -1.33869193      5.05143594      4.50623823
  H      0.83662942      5.59526616      7.63875053
  H     -0.57329677      4.60285976      7.24352099
  C      0.82231268      4.89261854      4.53890464
  H      1.68585868      5.50310961      4.24959095
  H      0.79827620      4.00490303      3.90835007
  C      5.42656431      2.70745731      6.18864331
  C      6.67352551      3.40310474      6.74691056
  C      6.16833669      4.01817949      8.06082404
  H      6.77680976      4.85978255      8.40560352
  C      4.75406343      4.43924748      7.68009606
  H      4.75762458      5.38964173      7.12788957
  H      4.05092195      4.49534548      8.51007614
  H      6.13600008      3.26640022      8.85795490
  H      7.00827198      4.19342924      6.06491043
  H      7.50425456      2.70463755      6.88482062
  O      4.28528696      3.39051601      6.79235719
  H      5.32630968      2.76716073      5.10500278
  H      5.37225129      1.65493454      6.48660456
 Mg      2.21495825      2.79394864      6.50722517
 Cl      1.85711654      3.16367421      8.83383685
 Cl      2.78584371      2.18350112      4.28014104
  C      0.13172446      0.65917184      7.79867276
  H      0.79472520      0.39211540      8.62588537
  H     -0.43354117      1.54425035      8.09028567
  O      0.96363340      1.00830369      6.64727039
  C      0.83413723     -0.02013007      5.61724755
  C      0.18124218     -1.20721856      6.31732466
  H      0.93624109     -1.81702102      6.82823079
  H     -0.35750590     -1.85218140      5.61622570
  H      1.82514950     -0.21598370      5.21117377
  H      0.20722407      0.37744288      4.81215567
  C     -0.73059457     -0.51477512      7.33776644
  H     -1.02333089     -1.15885409      8.17264174
  H     -1.64502460     -0.15566945      6.84995465
55
MgCl2THF4c, -2050.6749 + 0.5747
  O      2.32396593      4.79303904      8.03092404
  C      2.90288541      4.48754252      9.32747881
  C      2.07791811      5.26232523     10.36680426
  H      2.56407996      6.21357118     10.61239081
  H      1.95848432      4.69970903     11.29777430
  C      0.75241299      5.51849409      9.63240631
  H      0.20178815      6.37844319     10.02506484
  H      0.09964362      4.63997561      9.68864047
  H      3.95890754      4.76694716      9.31735767
  H      2.83493763      3.40520345      9.47383320
  C      1.23116162      5.73616762      8.20263097
  H      1.61932328      6.75584609      8.07225867
  H      0.50562153      5.52571953      7.41691099
  C      5.94511203      3.81922694      6.77838835
  C      7.02220023      2.78078231      7.11130781
  C      6.20895497      1.48354730      7.22445507
  H      6.71139542      0.70810113      7.81154976
  C      4.93279592      1.98496420      7.88726539
  H      5.06348606      2.10512950      8.97339429
  H      4.04947583      1.37533719      7.70051331
  H      5.97414924      1.09220842      6.23035221
  H      7.50955774      3.01284138      8.06625494
  H      7.79543725      2.73739610      6.33871095
  O      4.69109360      3.29209708      7.30574156
  H      6.12861729      4.79228731      7.24662511
  H      5.81338814      3.94218942      5.70289025
 Mg      2.79396123      3.65650562      6.06597636
 Cl      0.63055761      4.27005539      5.19004668
 Cl      3.92170206      2.38518258      4.36903150
  C      0.64536479      2.02830089      7.79579028
  H      0.90251309      1.79305733      8.83737388
  H      0.32478275      3.06629776      7.71432214
  O      1.84733027      1.86343192      6.99201168
  C      1.68343732      0.70738626      6.10475913
  C      0.51147445     -0.07653131      6.68470176
  H      0.83994428     -0.73753377      7.49666671
  H      0.01819017     -0.68932801      5.92430898
  H      2.63322482      0.17115236      6.08812072
  H      1.47435681      1.07985089      5.10018321
  C     -0.37913157      1.04974955      7.22585267
  H     -1.10049545      0.71639367      7.97877348
  H     -0.92306030      1.53080326      6.40634260
  C      3.92021405      6.75326185      6.01895175
  H      2.96179441      7.16500628      6.35997159
  H      4.54971520      6.55353945      6.89024725
  O      3.69860324      5.50413182      5.33933385
  C      3.58168935      5.73930762      3.89380772
  C      3.77994454      7.24796154      3.70899082
  H      2.81258954      7.76255815      3.68153656
  H      4.31096746      7.47984432      2.78105619
  H      2.59936165      5.38089410      3.58281596
  H      4.35450202      5.13651982      3.41384021
  C      4.55853985      7.65720260      4.96921652
  H      4.46311276      8.71936142      5.21530708
  H      5.62440979      7.42284461      4.86222839
55
MgCl2THF4t, -2050.6802 + 0.4168
  O      0.62575689      4.70740585      5.40281571
  C      0.08153452      5.93043710      5.95866265
  C     -1.03093827      6.34103627      4.99462811
  H     -0.61925607      6.90606761      4.14942493
  H     -1.79302213      6.96007310      5.47776096
  C     -1.56235626      4.98044619      4.51848842
  H     -2.09382844      5.03144045      3.56343792
  H     -2.24795537      4.55966150      5.26377645
  H      0.89594117      6.65216070      6.03711718
  H     -0.28723404      5.72248047      6.96745308
  C     -0.28528942      4.14282443      4.42042043
  H      0.19449811      4.20491263      3.44031775
  H     -0.43190435      3.08691186      4.66048774
  C      5.56316750      2.63562476      5.71570511
  C      6.74997473      2.89288323      6.64087049
  C      6.27795878      2.27397540      7.97351544
  H      6.66649359      2.81361885      8.84234284
  C      4.73544472      2.34360401      7.89378676
  H      4.27499992      3.03952481      8.59506907
  H      4.27792796      1.35443212      8.02113442
  H      6.61288422      1.23410523      8.05540915
  H      6.90915500      3.97175901      6.75141938
  H      7.67917844      2.45075489      6.26775296
  O      4.41775448      2.83570074      6.56727299
  H      5.46517876      3.31924679      4.87367061
  H      5.55966761      1.60732929      5.32831807
 Mg      2.52572601      3.79672535      5.97428010
 Cl      2.25334506      4.68742428      8.23308963
 Cl      2.80681900      2.94041788      3.71839663
  C      0.44231008      1.90368291      7.57278052
  H      0.89903562      2.16108991      8.53149212
  H     -0.31765544      2.65547304      7.34533868
  O      1.47070329      1.98132114      6.54980343
  C      1.75870657      0.66450208      6.01477858
  C      1.16129565     -0.30854311      7.02905432
  H      1.85871917     -0.47864842      7.85777622
  H      0.91965411     -1.27774191      6.58270875
  H      2.83970022      0.58694330      5.88897913
  H      1.29339540      0.57657439      5.02777112
  C     -0.07258275      0.46345873      7.51974407
  H     -0.44354818      0.12278526      8.49091339
  H     -0.88929011      0.36994686      6.79413979
  C      4.39431190      6.43898257      6.31752964
  H      3.74039214      6.81003083      7.10972764
  H      5.14761604      5.79189162      6.77461253
  O      3.58447231      5.62974688      5.41899974
  C      3.54412815      6.23027013      4.09922557
  C      3.95111255      7.68473859      4.32264885
  H      3.09176663      8.27559277      4.66281599
  H      4.34934871      8.15180176      3.41667250
  H      2.53630718      6.09668737      3.70307024
 H      4.24223796      5.69751011      3.44405366
 C      4.98752393      7.55223315      5.44880776
 H      5.13734294      8.47765077      6.01347709
 H      5.95690380      7.24841450      5.03558372
29
MgTh2, -6609.5291 + 0.1513
Mg      0.97638243      2.92322769      5.71357217
  C      1.64162003      0.96975936      5.64895992
  C      1.33622738     -0.06730072      6.51117319
  H      0.66171196      0.05036999      7.35744502
  C      1.94899604     -1.33478099      6.23677598
  C      1.75619497     -2.56273003      7.09069055
  C      2.71348569     -2.60754579      8.29527918
  H      2.58352316     -1.72704802      8.93460042
  H      2.53004649     -3.50013478      8.90438766
  H      3.75675042     -2.62972264      7.96308114
  H      0.71928473     -2.58627715      7.44945145
  H      1.89739029     -3.46089075      6.47998172
  C      2.74726019     -1.23918208      5.12343522
 Br      3.77604588     -2.62649649      4.33918053
  S      2.74392516      0.35646351      4.43279704
  C      0.74433266      5.85838530      6.74684858
  H      1.52853235      5.69401779      7.48368828
  C      0.10617098      7.13794936      6.63452327
  C      0.42238602      8.31504751      7.52299648
  H      1.48976128      8.28946908      7.77662763
  C     -0.40952473      8.33035968      8.81761885
  H     -0.24521104      7.41944201      9.40453336
  H     -0.13971303      9.18965988      9.44235176
  H     -1.47956926      8.39547442      8.59352775
  H      0.25399579      9.24763254      6.97276127
  C     -0.83795468      7.10648485      5.63772818
  S     -0.93939396      5.55403376      4.86168938
 Br     -1.95888034      8.53417402      5.08933098
  C      0.31807311      4.87377871      5.87438306
42
MgTh2THF, -6842.0324 + 0.2615
O      3.87185385      3.73002719      6.70772483
 C      3.64390716      5.17412900      6.64344390
 C      4.78116124      5.70797404      5.78048291
 H      5.67341075      5.88414603      6.39176100
 H      4.51448143      6.64661841      5.28695585
 C      5.01554467      4.55236597      4.79333931
 H      6.00834169      4.57293576      4.33544864
 H      4.27037374      4.57404624      3.99025522
 H      3.63521428      5.54862293      7.66843507
 H      2.66418931      5.34000250      6.18031707
 C      4.81916770      3.31544708      5.66900876
 H      5.74636313      3.01353705      6.16829519
 H      4.38949943      2.45735560      5.14882783
Mg      3.03124484      2.48740091      8.13250817
 C      2.42693655      0.72639202      7.16871379
 C      2.28358053     -0.57034039      7.61981763
 H      2.50124290     -0.85362041      8.64824545
 C      1.82461939     -1.55036191      6.67278517
 C      1.64293169     -3.00927261      7.00748843
 C      2.97647466     -3.77211135      7.10093614
 H      3.63186376     -3.33169414      7.86086286
 H      2.80621724     -4.82177673      7.36704022
 H      3.50927244     -3.74483974      6.14422434
 H      1.11359599     -3.08950184      7.96634622
 H      1.00300522     -3.48470475      6.25683568
 C      1.61546261     -0.96200836      5.45129361
Br      0.99415150     -1.79771426      3.86300637
 S      1.96508735      0.74304685      5.47223449
 C      3.09708538      3.51738012      9.96176552
 C      2.20913322      3.59077031     11.01621978
 H      1.27943285      3.02449871     11.03118050
 C      2.55802101      4.45428236     12.11261591
 C      1.67413293      4.67282456     13.31472813
 H      1.32931665      3.69875781     13.68646201
 C      0.45166981      5.55457001     13.00063601
 H     -0.16368476      5.11037720     12.21015381
 H     -0.17721024      5.67939345     13.88984069
 H      0.76520337      6.54800152     12.66202767
 H      2.25335838      5.13014991     14.12379942
 C      3.76722448      5.05519907     11.87099735
Br      4.69241860      6.27826377     12.99306246
 S      4.45325326      4.56883011     10.34714661
55
MgTh2THF2, -7074.5329 + 0.3721
  O      1.32516209      4.52021249      6.81533114
  C      0.07241411      4.91019399      7.45879641
  C     -0.49479054      6.00316830      6.56067901
  H     -0.03608406      6.97057638      6.79529791
  H     -1.57875411      6.10247041      6.66737525
  C     -0.06536238      5.52261450      5.16508693
  H     -0.05763591      6.31898245      4.41541675
  H     -0.73332665      4.72907941      4.81304239
  H      0.31059253      5.22045670      8.47701875
  H     -0.58608904      4.03462875      7.49716257
  C      1.33372341      4.96116673      5.42324733
  H      2.11249847      5.72543574      5.32470466
  H      1.58195624      4.10337720      4.79303663
  C      5.23233934      2.62465933      6.24029388
  C      6.66249758      2.95925835      6.67362760
  C      6.47893974      3.44763500      8.11966545
  H      7.30337603      4.07487125      8.47087597
  C      5.16467178      4.21326429      8.03008793
  H      5.30779176      5.22568275      7.63168324
  H      4.60168847      4.25660885      8.96437774
  H      6.37479014      2.59964358      8.80616478
  H      7.07796595      3.75972880      6.05084122
  H      7.32333680      2.09181774      6.59307754
  O      4.36208283      3.45552893      7.07807788
  H      5.01941145      2.85893121      5.19458260
  H      4.96480959      1.58111638      6.42418361
 Mg      2.39176122      2.86201182      7.53323513
  C      1.97267539      1.21417362      6.24565062
  C      1.48466748     -0.03412394      6.57893267
  H      1.26994436     -0.31273891      7.60977954
  C      1.25693767     -0.96876919      5.50778524
  C      0.76390168     -2.37733306      5.72066929
  C      1.87992639     -3.33505056      6.17577002
  H      2.33707829     -2.98912611      7.10956441
  H      1.48432377     -4.34364601      6.34358556
  H      2.66969437     -3.39928191      5.41932935
  H     -0.03133459     -2.36574930      6.47771850
  H      0.31287744     -2.75635217      4.79723102
  C      1.58922560     -0.39868350      4.30636051
 Br      1.47819588     -1.20396635      2.58609529
  S      2.16375014      1.23621667      4.49674741
  C      2.21567215      2.99880958      9.66178652
  C      2.22615278      4.07643709     10.53038333
  H      2.32267395      5.10503260     10.18014523
  S      2.03730641      1.55467969     10.64281450
  C      1.98497396      2.44802309     12.13593448
 Br      1.78044076      1.55951271     13.80703923
  C      2.09536400      3.80041744     11.93589848
  C      2.12019041      4.86048375     13.00744591
 H      1.58165264      5.74685556     12.64655413
 C      3.54804642      5.26686699     13.41440144
 H      4.10973149      5.64991674     12.55432579
 H      3.52959646      6.04885469     14.18291606
 H      4.09646626      4.40768206     13.81536326
 H      1.58105160      4.50575740     13.89285190
68 
MgTh2THF3c, -7307.0225 + 0.6928
i  O      1.32083251      4.65644425      6.96076570
  C      0.07228365      5.11527389      7.55736241
  C     -0.13081944      6.53242856      7.02051138
  H      0.37285261      7.26450102      7.66267271
  H     -1.18906193      6.80224303      6.96343083
  C      0.55407566      6.46547570      5.64553020
  H      0.84079158      7.44678802      5.25665635
  H     -0.10445244      5.98558405      4.91245875
  H      0.18138455      5.04861754      8.64105270
  H     -0.72509907      4.43538150      7.23880015
  C      1.76441266      5.57934181      5.93203557
  H      2.60822915      6.15772527      6.32811887
  H      2.09926051      4.98461938      5.08118564
  C      3.01309722      4.61147647      9.90620772
  C      3.38204520      4.33950030     11.37182375
  C      3.08485069      2.83842010     11.52346940
  H      2.90282692      2.53775932     12.55970051
  C      1.85143049      2.67742396     10.64291933
  H      0.93731613      3.00236183     11.15791912
  H      1.69394311      1.67488058     10.24484449
  H      3.91022986      2.23800512     11.12534051
  H      2.74557555      4.92301999     12.04738949
  H      4.42393333      4.59648395     11.58353260
  O      2.08909917      3.55858021      9.51296615
  H      2.51881680      5.57920684      9.76301764
  H      3.87970796      4.54436929      9.24314500
 Mg      2.16422563      2.75308511      7.39512203
  C      0.67565650      1.23471139      7.78935406
  C      0.81905507     -0.14037356      7.78914210
  H      1.77384746     -0.61888567      7.57172067
  C     -0.33814611     -0.93787169      8.10828773
  C     -0.33874784     -2.44507446      8.12381728
  C     -0.52625227     -3.05889455      6.72463022
  H      0.27040303     -2.73823282      6.04317966
  H     -0.50990102     -4.15417717      6.77200629
  H     -1.48321513     -2.75029629      6.29021964
  H      0.61094130     -2.79678012      8.54756907
  H     -1.13260589     -2.80821170      8.78582202
  C     -1.41155592     -0.12372746      8.35732859
 Br     -3.18003658     -0.66438494      8.82200195
  S     -1.00097225      1.56439106      8.20905517
  C      4.33023656      2.63527420      7.40343014
  C      5.34994437      3.49019480      7.02563281
  H      5.15089307      4.46609044      6.58100263
  S      5.09910227      1.19855213      8.06462242
  C      6.71197500      1.80706147      7.80507005
 Br      8.24330355      0.77348078      8.26600098
  C      6.70606887      3.05464898      7.23753646
  C      7.91860070      3.85632251      6.83779492
  H      7.70811367      4.92301430      6.99154094
  C      8.32861764      3.62674145      5.37217612
  H      7.51115617      3.88635665      4.68945574
  H      9.19986324      4.23804524      5.10810058
  H      8.58507443      2.57557664      5.20255902
  H      8.76136319      3.60511276      7.49150596
  C      2.96062566      0.62057267      3.96949029
  C      1.41473343      0.46547996      4.01574198
  H      0.99039038      0.20174272      3.04232543
  H      1.12063096     -0.30412548      4.73409798
  C      0.91530232      1.84567776      4.48347906
  H      0.58438021      2.46383060      3.63646977
  H      0.12916002      1.79658675      5.23611338
  O      2.05978195      2.48467783      5.09299832
  H      3.39043418      0.33126467      3.00585430
  C      3.18433221      2.10701735      4.26821192
  H      3.15771715      2.70961280      3.34772525
  H      4.08991568      2.33128225      4.83120723
  H      3.43333470      0.01088867      4.74498286
68
MgTh2THF3t, -7307.0226 + 0.4848
  O      1.32966581      4.58711131      6.64571518
  C      0.91169595      5.75075036      7.41108183
  C      1.40651679      6.95115508      6.60698948
  H      2.44701189      7.18151679      6.86388817
  H      0.80629844      7.84731842      6.78932762
  C      1.30749368      6.43641166      5.16145867
  H      1.94470243      6.98525576      4.46225725
  H      0.27394351      6.50334202      4.80304477
  H      1.34642373      5.66416489      8.40958212
  H     -0.18124647      5.73368890      7.49402798
  C      1.73413339      4.97468366      5.30346525
  H      2.81792999      4.84603484      5.22874619
  H      1.24824624      4.29836824      4.59585478
  C      4.74346784      2.11398034      6.39331632
  C      6.16634151      2.64102827      6.59009003
  C      6.02348963      3.53120765      7.83400868
  H      6.81513814      4.28100630      7.92627217
  C      4.65010693      4.15836481      7.61562976
  H      4.71004653      5.04175245      6.96309923
  H      4.12979806      4.42006604      8.53923926
  H      6.01240397      2.92369799      8.74527408
  H      6.48148443      3.23735245      5.72523022
  H      6.88859349      1.82985375      6.72076555
  O      3.86455219      3.14099682      6.94460132
  H      4.46545623      1.95556169      5.34950213
  H      4.56523573      1.18460265      6.94270255
 Mg      1.75091353      2.70432542      7.55495045
  C      1.57368748      1.03114794      6.18919447
  C      1.42725204     -0.31742939      6.45224302
  H      1.42766414     -0.70939606      7.46934968
  C      1.27897593     -1.21111692      5.33076015
  C      1.15299759     -2.70742115      5.46948998
  C      2.50852211     -3.40199404      5.69445107
  H      3.00532917     -3.01319793      6.59041444
  H      2.37701310     -4.48323220      5.82016383
  H      3.17629853     -3.23600486      4.84219909
  H      0.49092806     -2.93105791      6.31673165
  H      0.67457965     -3.12736489      4.57767687
  C      1.31453919     -0.50273494      4.15858941
 Br      1.17464240     -1.19885545      2.39075799
  S      1.52724166      1.20609521      4.43805762
  C      2.18264727      2.91000017      9.67239792
  C      1.61958904      3.71457876     10.64689151
  H      0.78682418      4.38512668     10.43123985
  S      3.45098160      1.98401776     10.46149403
  C      3.17039035      2.71343900     12.01978579
 Br      4.21131956      2.23208984     13.53884871
  C      2.15116670      3.62926542     11.98203332
  C      1.66072013      4.46650708     13.13614340
 H      0.58025900      4.62722470     13.02428965
 C      2.36696493      5.83058120     13.23287872
 H      2.23143473      6.40987394     12.31190798
 H      1.96786720      6.41982796     14.06704460
 H      3.44285342      5.70040751     13.39066207
 H      1.79995832      3.92118121     14.07667973
 C     -2.38632133      1.61694468      7.07241070
 C     -2.38517100      1.47340101      8.60189720
 H     -3.02096603      2.23825455      9.06416606
 H     -2.73013017      0.49291138      8.94388766
 C     -0.91695626      1.71853091      8.94010162
 H     -0.73577973      2.13714560      9.93071031
 H     -0.32200592      0.80434918      8.82786997
 O     -0.45571142      2.69084450      7.95955327
 H     -3.37324479      1.83909761      6.65533140
 C     -1.39330799      2.75913220      6.85322630
 H     -1.88475268      3.74028731      6.88781713
 H     -0.83315059      2.66577008      5.92065527
 H     -2.01176313      0.70087379      6.60306551
81
MgTh2THF4, -7539.5070 + 0.5950
C      3.73749816      6.73215000     12.02720443
 H      4.05427466      6.70410712     10.97815948
 H      3.79265038      7.77220220     12.37094513
 H      4.45488236      6.14248011     12.60822240
 H      2.01923221      6.23143244     13.24267465
 C     -2.63531059      0.85437539      8.12310111
 C     -2.63444378      1.87558691      9.27149474
 H     -3.03352858      2.83707663      8.92615634
 H     -3.22252253      1.55880338     10.13808368
 C     -1.14464957      1.99306291      9.59744084
 H     -0.83414334      2.97156669      9.96691941
 H     -0.83086724      1.24065392     10.32978896
 O     -0.44620625      1.73659766      8.34732822
 H     -3.53700941      0.89445252      7.50468305
 C     -1.38338877      1.25310260      7.34702751
 H     -1.59075599      2.06500192      6.63933429
 H     -0.90053232      0.44285312      6.79975759
 H     -2.53862322     -0.16495704      8.51637018
 C      2.06010953     -2.28479476      9.39057518
 C      3.29773393     -1.74446414     10.12270259
 H      3.07289591     -1.56771982     11.18069553
 H      4.16195533     -2.41285033     10.06471515
 C      3.54276044     -0.41628352      9.40365775
 H      3.98341516      0.35119765     10.04366001
 H      4.16627088     -0.54579780      8.51031889
 O      2.23482471      0.04522822      8.98686811
 H      1.49714563     -3.02058293      9.97271378
 C      1.25569758     -1.01065846      9.13471622
 H      0.60756801     -0.76585030      9.98491288
 H      0.65886014     -1.04600857      8.22100117
 H      2.34894089     -2.75212053      8.44168177
   O      1.34963899      4.05581991      7.04118875
  C      0.13414000      4.80397864      7.28817323
  C      0.41900710      6.22771454      6.80364379
  H      0.85983994      6.82610475      7.61002501
  H     -0.48587946      6.73789060      6.46021100
  C      1.44521384      5.99288355      5.68446612
  H      2.05642671      6.87339441      5.46428306
  H      0.94284748      5.68516957      4.76042470
  H     -0.08724137      4.74072712      8.35589882
  H     -0.67887112      4.33750916      6.71929340
  C      2.27111665      4.83592475      6.24412379
  H      3.08243754      5.19010456      6.89305790
  H      2.68462861      4.18271444      5.47324798
  C      4.77886319      1.91593367      6.50980947
  C      6.06997250      2.73091656      6.52582660
  C      6.31364014      2.90259210      8.03199716
  H      6.97422884      3.73974717      8.27709890
  C      4.89594466      3.10738694      8.56812689
  H      4.59613842      4.16055702      8.54727493
  H      4.73966494      2.73616839      9.58204896
  H      6.75522859      1.99029300      8.45086345
  H      5.91607417      3.70598381      6.04758452
  H      6.88806669      2.22410648      6.00497026
  O      4.02590248      2.36734771      7.66733421
  H      4.15668038      2.05571292      5.62577223
  H      4.98049858      0.84244107      6.61682778
 Mg      1.78822202      2.04492659      8.01205611
  C      1.63616218      1.03017453      6.05041985
  C      1.92594368     -0.26061314      5.65060589
  H      2.32111917     -0.99880903      6.34816260
  C      1.70295656     -0.61699015      4.27133314
  C      2.00412215     -1.97960514      3.70119647
  C      3.49794585     -2.18634117      3.39289428
  H      4.10795754     -2.06557733      4.29563323
  H      3.67992613     -3.19106315      2.99270320
  H      3.84652020     -1.45667784      2.65397682
  H      1.67685884     -2.74619447      4.41697095
  H      1.42310704     -2.13773501      2.78584089
  C      1.21983329      0.46523271      3.58385628
 Br      0.75898288      0.53291865      1.73568461
  S      1.04583390      1.86374560      4.61345110
  C      1.96026413      3.06236664      9.97075048
  C      2.03606105      4.40136009     10.30544307
  H      1.99360455      5.18257259      9.54595942
  S      2.08305925      2.17344502     11.48696145
  C      2.22410040      3.61574624     12.45977205
 Br      2.40154791      3.51905359     14.35605292
  C      2.18343387      4.75249673     11.69578401
  C      2.31298056      6.17123191     12.18883952
  H      1.61213107      6.80755753     11.63131466
16
ThMgCl, -3865.1130 + 0.0631
Mg      0.73752444      2.73168138      6.61089968
 Cl      0.21517001      4.80368717      7.15421402
  C      1.23213291      0.79172201      6.15674185
  C      1.44041391     -0.27103997      7.01555045
  H      1.35608817     -0.18244894      8.09690285
  C      1.77312480     -1.52735832      6.40960351
  C      2.06979412     -2.78393742      7.19008576
  C      3.55938834     -2.92399586      7.55325190
  H      3.89960971     -2.07640082      8.15870878
  H      3.73412106     -3.84240719      8.12514473
  H      4.17858303     -2.96126674      6.65088641
  H      1.47019988     -2.77839832      8.10882364
  H      1.75252505     -3.66071395      6.61412146
  C      1.81594643     -1.39387073      5.04313058
 Br      2.21792436     -2.75075929      3.78224642
  S      1.45879382      0.22326703      4.51610799
29
ThMgClTHF, -4097.6189 + 0.1727
  O      3.66976246      3.82506329      6.26710713
  C      3.88526708      5.24445655      6.56763858
  C      5.30954725      5.51337058      6.10079326
  H      6.02809439      5.20105804      6.86716855
  H      5.47788563      6.57243545      5.88610887
  C      5.41612889      4.62259619      4.85274322
  H      6.44787482      4.38047606      4.58333930
  H      4.94855010      5.11427470      3.99251959
  H      3.70697370      5.37711174      7.63526614
  H      3.14958880      5.82432302      5.99871433
  C      4.62677873      3.37313341      5.24989346
  H      5.25763649      2.60696037      5.70999122
  H      4.06497827      2.92409950      4.42837424
 Mg      2.52000776      2.57288351      7.40268266
 Cl      2.03256502      3.73943552      9.26489546
  C      2.29894434      0.68073103      6.55794923
  C      1.95330732     -0.49989416      7.18614305
  H      1.76147919     -0.55514518      8.25617914
  C      1.84305811     -1.67121312      6.36205621
  C      1.49976647     -3.04115310      6.89084747
  C      2.73331251     -3.83370314      7.35839770
  H      3.27180168     -3.29764899      8.14819746
  H      2.43835344     -4.81298525      7.75286364
  H      3.43004166     -3.99641299      6.52913994
  H      0.80074792     -2.92963983      7.72942569
  H      0.97395674     -3.61321969      6.11798519
  C      2.12185799     -1.35585514      5.05620616
 Br      2.11807330     -2.54314297      3.57396825
  S      2.49970994      0.32977456      4.84996487
42
ThMgClTHF2, -4330.1198 + 0.2841
O      1.29414391      4.77564857      6.10769906
 C      0.30991509      5.57379863      6.84351748
 C     -0.51406977      6.27895278      5.76679087
 H     -0.05472445      7.23598447      5.49319963
 H     -1.53606500      6.47754773      6.10160328
 C     -0.44399128      5.29443858      4.58808369
 H     -0.65305459      5.76208746      3.62168673
 H     -1.15078140      4.46892121      4.72886615
 H      0.85636195      6.24193952      7.51083751
 H     -0.28978717      4.88982320      7.45038033
 C      0.99049751      4.78379475      4.68207286
 H      1.69965430      5.45839095      4.18749797
 H      1.12835981      3.76777917      4.30537630
 C      5.31556954      2.95175752      5.94050991
 C      6.63807606      3.05805145      6.72748673
 C      6.27022106      3.89127577      7.97217966
 H      7.10808740      4.48660022      8.34651872
 C      5.12267977      4.75416534      7.46650585
 H      5.47352524      5.60661458      6.86975393
 H      4.43546445      5.09256226      8.24299758
 H      5.91305911      3.24989859      8.78461008
 H      7.39716188      3.57364569      6.13010595
 H      7.03400128      2.07306012      6.98844963
 O      4.37494771      3.85834245      6.59910362
 H      5.42080073      3.26796301      4.89789381
 H      4.86251325      1.95928334      5.96369065
Mg      2.41375096      3.28404327      7.03871637
Cl      2.17000736      3.82166998      9.25965573
 C      2.05577166      1.41871875      6.09318719
 C      1.59355770      0.26862513      6.70366181
 H      1.40529157      0.22173925      7.77494142
 C      1.35552719     -0.87738443      5.86672577
 C      0.88893730     -2.21246167      6.38947247
 C      2.04815002     -3.09597250      6.88489205
 H      2.60700692     -2.59877557      7.68578928
 H      1.67328696     -4.05024184      7.27340359
 H      2.74846849     -3.30982171      6.07041351
 H      0.18510423     -2.04332897      7.21438720
 H      0.33569550     -2.74594920      5.60817133
 C      1.65287364     -0.57714575      4.56245188
Br      1.51257429     -1.73829330      3.06324651
 S      2.21101982      1.06332121      4.37779596
55
ThMgClTHF3c, -4562.608185 + 0.5653
  O      2.98442428      3.49604677     10.34958086
  C      3.34924015      2.74561976     11.54238900
  C      3.92228739      3.77870251     12.51807446
  H      5.00900283      3.85798727     12.40077572
  H      3.71533910      3.51702938     13.55975426
  C      3.24117853      5.08310523     12.07160447
  H      3.78687211      5.97979520     12.37953976
  H      2.22325044      5.14822041     12.47299281
  H      4.06465624      1.97087914     11.25157236
  H      2.44169254      2.26626925     11.91872894
  C      3.20366164      4.92040348     10.55611392
  H      4.15791608      5.19623737     10.09180506
  H      2.39353926      5.45037030     10.05180758
  C      4.78020726      3.41474102      7.60393860
  C      5.23375269      3.25669691      6.15342679
  C      4.38067996      4.31207996      5.43430627
  H      4.27133240      4.12303458      4.36220536
  C      3.04804378      4.20415765      6.17360458
  H      2.41964917      3.41084290      5.75340845
  H      2.46862768      5.12698767      6.21368783
  H      4.81411918      5.31172167      5.56021871
  H      4.98603035      2.25305980      5.79153161
  H      6.31074324      3.41010983      6.03560932
  O      3.39269090      3.83501694      7.54049481
  H      4.83290526      2.48726823      8.17743530
  H      5.34976089      4.19719553      8.12359089
 Mg      1.82799416      2.78824340      8.73245674
  C      2.42667253      0.87210823      7.93041681
  C      2.12209084      0.23352582      6.74387662
  H      1.41563647      0.65396583      6.02859911
  C      2.77144171     -1.02357859      6.47114302
  C      2.50973658     -1.85121586      5.23813998
  C      1.33009433     -2.82468924      5.41314076
  H      0.40954154     -2.28480455      5.66225321
  H      1.15252589     -3.39519972      4.49364277
  H      1.53220684     -3.53467804      6.22214234
  H      2.30087481     -1.17828690      4.39641316
  H      3.40880773     -2.41869983      4.97163612
  C      3.60937369     -1.35460048      7.50346172
 Br      4.69522038     -2.91220523      7.64469877
  S      3.58899965     -0.15181968      8.76697911
  O      0.52353338      1.87902136     10.29995711
  C      0.13187407      0.47084682     10.25970934
  H      0.92833841     -0.11989253     10.72021648
  C     -1.20802545      0.38412089     11.00152383
  H     -1.05312165      0.12067667     12.05462079
  H     -1.86739539     -0.36989081     10.56166422
  C     -1.75745688      1.81364768     10.88595218
  H     -2.49508258      2.05778134     11.65643466
  H     -2.21353691      1.97941055      9.90365754
  H      0.05640632      0.18152763      9.20954557
  C     -0.48659353      2.64442260     11.00740385
  H     -0.17735074      2.75321510     12.05774707
  H     -0.54518140      3.62201173     10.52900561
 Cl      0.25165184      4.41712707      8.14055378
55
ThMgClTHF3t, -4562.6052 + 0.3961
O      0.80168351      3.69724083      7.22700106
 C      0.27129054      4.95289506      7.73584880
 C     -0.09190614      5.75147847      6.48816144
 H      0.79417291      6.25615273      6.08584844
 H     -0.85613715      6.50817494      6.68740271
 C     -0.56592872      4.64701691      5.52934422
 H     -0.53149287      4.94294680      4.47697900
 H     -1.59621359      4.35566532      5.76477338
 H      1.03371344      5.40123801      8.37438086
 H     -0.61210214      4.73418196      8.34841513
 C      0.40059870      3.50126352      5.83340104
 H      1.30462233      3.54353733      5.21843961
 H     -0.03251087      2.50357499      5.74334113
 C      5.11612858      2.34768850      8.07412546
 C      6.29364089      3.20856432      7.63383448
 C      5.70857676      4.62430457      7.76349172
 H      6.22086090      5.36217043      7.13887257
 C      4.24175284      4.43192846      7.34985159
 H      4.07119560      4.67211507      6.29456211
 H      3.55374726      5.00368118      7.97750828
 H      5.76382381      4.96005305      8.80435574
 H      6.55790055      2.98579398      6.59370808
 H      7.18028146      3.05211009      8.25562480
 O      3.95285328      3.01901573      7.51921648
 H      5.12008625      1.33265928      7.67316302
 H      5.01812421      2.32103228      9.16650115
Mg      1.98971078      2.29194718      8.24477380
Cl      2.44416603      3.48885616     10.25359397
 C      2.07451055      0.62911337      6.87728939
 C      1.22573862     -0.44690843      6.69913022
 H      0.39913189     -0.63911239      7.38138358
 C      1.44920114     -1.30035919      5.56243036
 C      0.62428758     -2.52520192      5.25940804
 C      1.03141174     -3.74746364      6.10147754
 H      0.95012482     -3.53244319      7.17312627
 H      0.39039899     -4.60864729      5.87732425
 H      2.06910014     -4.03235040      5.89721384
 H     -0.43397661     -2.29714893      5.44677777
 H      0.70753022     -2.77528472      4.19597804
 C      2.52138086     -0.84176195      4.84086038
Br      3.23393798     -1.60453709      3.24618426
 S      3.22249604      0.59016801      5.54199918
 O      0.35124060      1.29987534      9.34634057
 C      0.79799492      0.29146868     10.30007854
 H      1.84542353      0.48541265     10.54700552
 C     -0.12379911      0.42391298     11.51793275
 H      0.32992607      1.08698176     12.26160024
 H     -0.32153270     -0.54176401     11.99228425
 C     -1.38232858      1.07964454     10.92683230
 H     -1.98321369      1.60817823     11.67289185
 H     -2.01874304      0.33340319     10.43684699
 H      0.71719633     -0.68024295      9.80387733
 C     -0.77497652      2.02448052      9.89436652
 H     -0.40627312      2.94682425     10.35803065
 H     -1.44107777      2.26748544      9.06154928
68
ThMgClTHF4c, -4795.0885 + 0.6980
  O      2.12816125      3.38882466     10.80418195
  C      3.12086891      4.43915638     10.94890340
  C      2.34733899      5.68230868     11.37595980
  H      1.91669097      6.17191610     10.49660642
  H      2.97570660      6.40048699     11.91218335
  C      1.23977036      5.07203110     12.24444576
  H      0.36906215      5.72511798     12.35530148
  H      1.62072271      4.83870393     13.24660636
  H      3.63763550      4.53705510      9.99498777
  H      3.84044665      4.12888942     11.72072412
  C      0.89787809      3.79576583     11.47408666
  H      0.15316850      3.98094138     10.69823195
  H      0.57313598      2.97172541     12.11693442
  C      5.17683374      2.49463152      8.26307169
  C      6.02104914      2.97761189      7.08252520
  C      5.43410428      4.36838294      6.80327458
  H      5.62600993      4.71886740      5.78501419
  C      3.94619128      4.14843543      7.06012376
  H      3.43121295      3.73224319      6.18949195
  H      3.39833831      5.02605744      7.40114714
  H      5.84316858      5.10971062      7.50106176
  H      5.86607609      2.32068327      6.22025408
  H      7.08998457      2.99236015      7.31675463
  O      3.89316397      3.15682357      8.13611174
  H      5.01139509      1.41654339      8.25656552
  H      5.61372118      2.78641996      9.22733853
 Mg      1.90491362      2.30834822      8.76761087
 Cl      0.76016488      4.31165673      8.06790065
  C      1.84628331      0.79072750      7.17570384
  C      1.00255958     -0.28249959      6.96090577
  H      0.17808843     -0.50915794      7.63644502
  C      1.23008103     -1.11146978      5.80539339
  C      0.40127418     -2.32534287      5.47191230
  C      0.78134608     -3.56034821      6.30803153
  H      0.68314969     -3.35510079      7.38061842
  H      0.13655567     -4.41367609      6.06530583
  H      1.81977613     -3.85374446      6.11872936
  H     -0.65868037     -2.09057378      5.64000122
  H      0.50353953     -2.56472274      4.40789104
  C      2.31064638     -0.64642216      5.10328421
 Br      3.03306740     -1.37621248      3.49798583
  S      3.00125151      0.77183410      5.84613535
  O      0.07576822      1.47038957      9.69905712
  C     -0.03507647      0.36433893     10.61663626
  H      0.54196308      0.60829579     11.51299279
  C     -1.53304961      0.20152297     10.86906954
  H     -1.86927269      0.90775300     11.63791891
  H     -1.79308383     -0.80919506     11.19847711
  C     -2.12144920      0.57165083      9.49983993
  H     -3.16783759      0.88654337      9.55036424
  H     -2.05974565     -0.28348141      8.81688934
  H      0.39508782     -0.53127903     10.15213219
  C     -1.20436386      1.70438439      9.03064096
  H     -1.55953076      2.69187976      9.33641789
  H     -1.02458070      1.71551028      7.95531215
  C      3.47084691     -0.59979407      9.62684215
  H      2.56917062     -1.21581294      9.72084437
  H      3.72581474     -0.53901944      8.56955687
  C      4.59168360     -1.10207770     10.53360349
  C      4.25052815     -0.42145637     11.86591943
  C      3.75255630      0.94956790     11.40433679
  H      2.99799272      1.39305811     12.05581898
  H      4.58251159      1.66114599     11.30520196
  H      3.45057361     -0.96872667     12.37927497
  H      5.10021193     -0.34525908     12.55131114
  H      5.56786568     -0.76254382     10.16620844
  H      4.61626067     -2.19409306     10.59529156
  O      3.16467193      0.74409837     10.09635860
68
ThMgClTHF4t, -4795.0900 + 0.5071
  O      0.68712468      3.47914225      7.37169078
  C      0.11495463      4.75298513      7.76842633
  C     -0.06568504      5.52968009      6.46802970
  H      0.87627648      6.00589472      6.16936254
  H     -0.82890128      6.30967827      6.55036764
  C     -0.43603776      4.40881208      5.48615018
  H     -0.26280474      4.66952119      4.43779603
  H     -1.49438247      4.14318632      5.59648554
  H      0.78474405      5.20537401      8.49886630
  H     -0.85166668      4.56873044      8.25581296
  C      0.46152218      3.25784969      5.94797714
  H      1.43461304      3.26600834      5.44714415
  H      0.02470521      2.26643626      5.82061598
  C      5.07659360      2.55464600      7.81160668
  C      5.90924167      3.60117021      7.08063062
  C      5.31676140      4.90557172      7.63853667
  H      5.48180983      5.76889271      6.98714344
  C      3.82619980      4.56902901      7.78912128
  H      3.24298938      4.88405732      6.91735430
  H      3.37498586      4.97386069      8.69762901
  H      5.75780105      5.13209708      8.61572058
  H      5.74477537      3.52620680      5.99953269
  H      6.98113011      3.49553217      7.27420333
  O      3.74605085      3.11792372      7.85697880
  H      5.00901573      1.59247412      7.30235193
  H      5.44155237      2.40097397      8.83538783
 Mg      1.94655091      2.04874119      8.60222531
 Cl      1.77264650      3.59625835     10.48244942
  C      1.91962360      0.54528408      6.99544408
  C      1.06396531     -0.52353837      6.80655623
  H      0.25882011     -0.73300411      7.50941963
  C      1.25800663     -1.35363080      5.64453292
  C      0.41471894     -2.56355319      5.33237974
  C      0.80175508     -3.79719560      6.16725221
  H      0.72172155     -3.58699653      7.24011016
  H      0.14799816     -4.64737246      5.93784675
  H      1.83523463     -4.09706141      5.96216699
  H     -0.64016300     -2.32106823      5.52094782
  H      0.49445153     -2.80860250      4.26750920
  C      2.31993237     -0.89140577      4.91209479
 Br      3.00033994     -1.62491147      3.28988103
  S      3.03942811      0.52357880      5.63590760
  O      0.10740667      1.04829544      9.48715175
  C      0.17396299      0.27375643     10.71084860
  H      1.09877224      0.52855160     11.22968822
  C     -1.08156122      0.63295983     11.50782227
  H     -0.88384254      1.49816263     12.14983176
  H     -1.42441041     -0.19338236     12.13815214
 C     -2.07608756      1.00928917     10.40007998
 H     -2.89312069      1.64672720     10.75163643
 H     -2.51314331      0.11057172      9.94833716
 H      0.19530171     -0.78753844     10.43277738
 C     -1.16765227      1.72982826      9.40660686
 H     -1.01590936      2.77598888      9.69233583
 H     -1.50692681      1.67559894      8.36895041
 C      3.67687822     -0.64697069      9.50217309
 H      2.73665520     -1.18571155      9.36174677
 H      4.21004556     -0.64881779      8.54875138
 C      4.51442692     -1.19671712     10.66705217
 C      4.13636848     -0.27243543     11.83512691
 C      3.96044931      1.06477051     11.12320098
 H      3.30673024      1.78544916     11.61392845
 H      4.93431791      1.54037329     10.93695986
 H      3.19143117     -0.59076346     12.29176059
 H      4.89668898     -0.23338663     12.62142963
 H      5.58470110     -1.10666161     10.44744814
 H      4.30306143     -2.25259102     10.86127111
 O      3.34583635      0.72703677      9.85526585
84
S1A, -8660.2548 + 0.5894
  O     -0.75237967     -0.46352608     -0.31753246
  C     -1.46417813     -1.39104042     -1.19944206
  C     -2.65892317     -0.60251912     -1.76343541
  H     -3.58190475     -0.87528236     -1.24027393
  H     -2.80831149     -0.79964364     -2.82862409
  C     -2.29860672      0.86550363     -1.47283877
  H     -3.17730303      1.51214564     -1.39314743
  H     -1.64190958      1.27116427     -2.25049929
  H     -1.76981728     -2.25922883     -0.60774753
  H     -0.74890690     -1.71278039     -1.95831258
  C     -1.53574936      0.75199378     -0.16067976
  H     -2.20887741      0.62805633      0.69761299
  H     -0.83426032      1.56470129      0.03423803
  C      2.07099968     -0.61378909      3.01806079
  C      2.41749521     -1.70648745      4.03079453
  C      2.57735871     -2.95612728      3.14914948
  H      2.45301468     -3.89118481      3.70387344
  C      1.48555038     -2.75656299      2.10697056
  H      0.49912258     -3.05807050      2.48180330
  H      1.67760787     -3.23533585      1.14474313
  H      3.56246876     -2.95399480      2.67257552
  H      1.60257672     -1.84445311      4.75094131
  H      3.33075880     -1.46071293      4.57798593
  O      1.46110304     -1.31549747      1.87629060
  H      1.34458630      0.11549627      3.38575481
  H      2.96111507     -0.10002920      2.65140792
 Mg      1.31556934     -0.48190855     -0.00323687
 Cl      2.03092905     -2.12209022     -1.47191580
  C      1.92819476      1.55438635     -0.01955312
  C      2.48298404      2.26454145     -1.06765950
  H      2.64821153      1.81353834     -2.04513105
  C      2.83623321      3.63971245     -0.82743976
  C      3.48824483      4.52587128     -1.85861435
  C      4.95368812      4.14432138     -2.13564416
  H      5.02573884      3.12202146     -2.52567998
  H      5.39870904      4.81928844     -2.87614350
  H      5.55468057      4.19223189     -1.22131279
  H      2.91890607      4.46453295     -2.79650612
  H      3.43967745      5.57061171     -1.53350323
  C      2.52280477      3.98264509      0.46235172
 Br      2.78528656      5.66851976      1.30443477
  S      1.82535750      2.65392134      1.34591819
  O      8.94393473     -0.97017681      1.40566846
  C      8.82905766     -2.42562861      1.45111705
  C     10.04788602     -2.89713066      2.23994721
  H     10.91477799     -3.01460778      1.57943997
  H      9.86719644     -3.85324404      2.73948631
  C     10.27075063     -1.73425178      3.22022660
  H     11.28587982     -1.69963831      3.62578092
  H      9.56732987     -1.79902597      4.05768126
  H      8.79737618     -2.78418364      0.41906043
  H      7.88755190     -2.66857850      1.95340444
  C      9.95635954     -0.51345954      2.35794980
  H     10.82265020     -0.17024583      1.78353317
  H      9.54272819      0.33275601      2.90969820
  C      7.47220143      0.24326524     -2.06407303
  C      6.60370814     -0.13335751     -3.26783065
  C      5.22671799     -0.38269551     -2.63286953
  H      4.56685158     -1.00705782     -3.23943581
  C      5.59522871     -1.05944282     -1.32245695
  H      5.80049069     -2.12772765     -1.45347963
  H      4.87121782     -0.92932854     -0.51983055
  H      4.71292288      0.56306090     -2.43075362
  H      6.97791290     -1.04921837     -3.74005352
  H      6.59512641      0.65697296     -4.02414410
  O      6.84098970     -0.40221952     -0.91103862
  H      8.50107786     -0.12140499     -2.13310479
  H      7.48816377      1.31969041     -1.87223596
 Mg      7.26379969      0.21385072      1.01632522
 Cl      5.68576974     -0.83406193      2.35279228
  C      7.92178650      2.22866685      1.03385083
  C      7.28022453      3.37338014      1.46781239
  H      6.25549933      3.35598383      1.83491435
  C      8.02657191      4.60354742      1.43860678
  C      7.47564654      5.93832495      1.87757307
  C      6.94409707      6.79637969      0.71546206
  H      6.11537033      6.29662496      0.20225623
  H      6.57606342      7.76101209      1.08492222
  H      7.73197906      6.99108194     -0.01969472
  H      6.66547171      5.76451528      2.59615324
  H      8.25365290      6.49908725      2.41017510
  C      9.28898851      4.37448226      0.95334426
 Br     10.68431747      5.65261132      0.75429739
  S      9.54449859      2.70159287      0.54463272
84
S1B, -8660.2661 + 0.5941
  O      1.05904054     -0.25329530     -0.84273661
  C      0.95283698     -0.25755552     -2.29107707
  C     -0.40914740      0.36344156     -2.58186994
  H     -1.20101136     -0.38873068     -2.48387264
  H     -0.46597360      0.78923207     -3.58812601
  C     -0.51942596      1.41819192     -1.46959496
  H     -1.54852102      1.72249615     -1.25721630
  H      0.05078752      2.31457656     -1.73741585
  H      1.08041905     -1.28796484     -2.62171633
  H      1.76773958      0.34999276     -2.70540469
  C      0.13454591      0.71621722     -0.27567360
  H     -0.59275165      0.16487954      0.33100238
  H      0.69587879      1.39639445      0.36853451
  C      1.48912380     -1.40100157      3.07312228
  C      0.50012415     -2.42721083      3.62726319
  C      0.57209515     -3.55528975      2.58560079
  H     -0.30359229     -4.21092521      2.59804099
  C      0.69298884     -2.77715384      1.28003281
  H     -0.28364334     -2.44548286      0.90666934
  H      1.22432051     -3.30194648      0.48364647
  H      1.46524313     -4.16990978      2.74422701
  H     -0.51268913     -2.00941645      3.66705464
  H      0.77268702     -2.75272559      4.63523573
  O      1.47300809     -1.59389889      1.62466561
  H      1.21455211     -0.36243615      3.27227714
  H      2.51205590     -1.57395692      3.41463770
 Mg      2.88275971     -0.89251130      0.22334307
 Cl      3.31362904     -2.53173291     -1.39098779
  C      3.58820695      1.19604799      0.40006981
  C      3.44765938      2.24690563     -0.49213891
  H      3.61668557      2.11513962     -1.56011773
  C      3.06641072      3.53099176      0.02360906
  C      2.90969511      4.76545131     -0.82823579
  C      4.25576612      5.37642718     -1.25718678
  H      4.84472327      4.66614933     -1.84711439
  H      4.09519869      6.27344074     -1.86672524
  H      4.85669250      5.65504761     -0.38587694
  H      2.33116703      4.50686470     -1.72627913
  H      2.32466853      5.51565068     -0.28577683
  C      2.89660708      3.44899227      1.38507299
 Br      2.36882543      4.85253774      2.55713267
  S      3.21441703      1.85838972      2.00011806
  O      7.83149332     -0.72424660      1.50881372
  C      7.95333540     -2.04397407      2.10946532
  C      9.45424509     -2.31294429      2.18504127
  H      9.82488966     -2.70885067      1.23137048
  H      9.70502648     -3.03230499      2.97049387
  C     10.01453370     -0.90713636      2.43946943
  H     11.07127571     -0.80317343      2.17637634
  H      9.90011742     -0.63836045      3.49617510
  H      7.39814130     -2.75056776      1.49113760
  H      7.49259642     -2.01933345      3.10263006
  C      9.11567081     -0.03199326      1.56709877
  H      9.49458983      0.05996416      0.54301991
  H      8.93963118      0.96800717      1.96209711
  C      5.99540070      0.31985216     -2.34156468
  C      6.76011194     -0.42454860     -3.42892443
  C      6.67238732     -1.87757858     -2.93358598
  H      7.45321543     -2.52115791     -3.34976826
  C      6.79700164     -1.73470724     -1.41578259
  H      7.83083354     -1.81039365     -1.06523681
  H      6.15537318     -2.42758842     -0.86947293
  H      5.69611612     -2.30469512     -3.18080518
  H      7.80025942     -0.08047484     -3.46805862
  H      6.31361899     -0.28140642     -4.41753578
  O      6.34443610     -0.37582349     -1.11241247
  H      6.28013189      1.36618750     -2.21533196
  H      4.91276108      0.23886762     -2.48822480
 Mg      5.98983138      0.32541299      0.82150849
 Cl      4.75822018     -1.48475184      1.90732173
  C      6.85640210      2.28268804      1.01587684
  C      6.78401815      3.23775812      2.00940732
  H      6.19752936      3.08379613      2.91380234
  C      7.51640591      4.46332851      1.81637812
  C      7.51558336      5.60423434      2.80195326
  C      6.35392322      6.58893633      2.57924281
  H      5.38701084      6.07752297      2.64154079
  H      6.36716132      7.38696366      3.33173588
  H      6.42571037      7.05465399      1.58997909
  H      7.45035339      5.19324572      3.81780547
  H      8.46601940      6.14665093      2.74228552
  C      8.17053915      4.43547490      0.61262970
 Br      9.28453488      5.80001454     -0.11079792
  S      7.89143687      2.94408502     -0.24765866
84
S1TS, -8660.2549 + 0.5938
  O     -3.14902561     -0.54942816     -1.04984768
  C     -3.01577919      0.36146791     -2.18765236
  C     -4.41275381      0.94232388     -2.38975143
  H     -5.01371298      0.28529745     -3.02941641
  H     -4.37997241      1.93231505     -2.85407774
  C     -4.96844147      0.96053239     -0.95814542
  H     -6.06053807      1.01002597     -0.91380205
  H     -4.56089741      1.80889101     -0.39855892
  H     -2.63870801     -0.22331960     -3.02747087
  H     -2.28543081      1.12579033     -1.90824534
  C     -4.42985858     -0.34920558     -0.38942738
  H     -5.07820975     -1.19755704     -0.63475392
  H     -4.25953330     -0.32742662      0.68853218
  C     -3.39932446     -3.54378019      1.63589797
  C     -4.17197134     -4.86744936      1.66488614
  C     -3.94463070     -5.42989894      0.25224293
  H     -4.70482497     -6.15695457     -0.04872945
  C     -3.98065253     -4.16805406     -0.59887124
  H     -5.00958106     -3.83895817     -0.79541457
  H     -3.43084528     -4.22677109     -1.53961990
  H     -2.96043997     -5.90499983      0.17737601
  H     -5.24020202     -4.69241522      1.83747392
  H     -3.80746952     -5.53097232      2.45415618
  O     -3.32638468     -3.15777875      0.22498259
  H     -3.89470609     -2.73417847      2.17985174
  H     -2.37163690     -3.64646194      1.99000862
 Mg    -1.73524535     -2.03825066     -0.58201085
 Cl     -1.46612609     -2.70658063     -2.80279680
  C     -0.23022943      0.39458926      0.49553724
  C     -0.61022139      1.69282805      0.20354972
  H     -0.09727018      2.27072569     -0.56319607
  C     -1.68300421      2.27576266      0.96612274
  C     -2.16249248      3.69343985      0.78063218
  C     -1.20310142      4.73124530      1.39085878
  H     -0.20830314      4.66500598      0.93649396
  H     -1.58085342      5.74798859      1.23336852
  H     -1.09094009      4.57137925      2.46849032
  H     -2.27131964      3.89553327     -0.29350694
  H     -3.15610716      3.81238763      1.22702547
  C     -2.14139156      1.36970562      1.88831177
 Br     -3.56050410      1.62920221      3.13220056
  S     -1.27239511     -0.14147756      1.82398559
  O      2.80057832     -1.11264154      1.61487764
  C      2.21728629     -1.51320930      2.89465098
  C      3.40355346     -1.96805226      3.73927373
  H      3.63613677     -3.02021827      3.53751986
  H      3.20940827     -1.86118719      4.81057039
  C      4.53462904     -1.05937814      3.23375323
  H      5.53364745     -1.45293924      3.44263985
  H      4.45900238     -0.06346659      3.68515040
  H      1.47736184     -2.28556868      2.68571755
  H      1.71884215     -0.63835803      3.32665523
  C      4.25135004     -0.98770400      1.73549921
  H      4.70447981     -1.82656239      1.19369053
  H      4.54566029     -0.05006610      1.26169102
  C      1.95035953     -1.15980191     -2.97438843
  C      2.60637649     -2.23683882     -3.83271477
  C      2.42653131     -3.49634060     -2.97083355
  H      3.12650066     -4.29752504     -3.22714223
  C      2.65526239     -2.96677548     -1.55780438
  H      3.71996642     -2.94964839     -1.29242171
  H      2.08298008     -3.49004812     -0.79156871
  H      1.40386214     -3.87420712     -3.06577371
  H      3.66909536     -2.01501925     -3.98672015
  H      2.12556547     -2.31951582     -4.81150532
  O      2.18397246     -1.58576097     -1.59034547
  H      2.38886499     -0.16642399     -3.08821285
  H      0.86917450     -1.12596952     -3.13149578
 Mg      1.77239923     -0.30064581     -0.01392212
 Cl     -0.06957739     -3.11825991      0.70621298
  C      3.02142015      1.38349680     -0.54160941
  C      2.93174818      2.69792047     -0.12437889
  H      2.12022024      3.03943050      0.51692773
  C      3.95762201      3.61181488     -0.55288590
  C      3.96941029      5.07793653     -0.20226568
  C      3.06270811      5.91908675     -1.11889570
  H      2.02745356      5.56027548     -1.08445181
  H      3.06784302      6.97278448     -0.81511133
  H      3.40071281      5.86165305     -2.15920193
  H      3.63846792      5.19699862      0.83817046
  H      4.99299240      5.46488591     -0.25293637
  C      4.87196897      2.95499068     -1.33491819
 Br      6.42824241      3.70523451     -2.14185072
  S      4.47301489      1.26950621     -1.53313646
84
S1C, -8660.2566 + 0.5906
  O      1.44457286     -0.34930805     -0.00024205
  C      1.56011188      0.68992351     -1.02153713
  C      0.19173512      1.35727547     -1.01279521
  H     -0.52501813      0.76301072     -1.59164452
  H      0.22436688      2.36553537     -1.43525654
  C     -0.16097905      1.35152923      0.48509060
  H     -1.23748031      1.40222340      0.67132023
  H      0.31224148      2.19932281      0.98837029
  H      1.82160332      0.18441154     -1.95241644
  H      2.35751524      1.37889917     -0.72227167
  C      0.44466969      0.03594082      0.99454478
  H     -0.28350059     -0.77950307      1.04239160
  H      0.94575534      0.14400423      1.95882911
  C      0.76041105     -4.09894861      1.71307048
  C     -0.17475995     -5.27903585      1.42468574
  C     -0.10816210     -5.42016528     -0.10491597
  H     -0.98136636     -5.92579982     -0.52702947
  C     -0.00498868     -3.96935829     -0.55520308
  H     -0.98087267     -3.46713198     -0.55112075
  H      0.48292427     -3.81813486     -1.51946398
  H      0.78932816     -5.97074219     -0.40806537
  H     -1.19846257     -5.04905370      1.74082092
  H      0.14298746     -6.18333657      1.95100695
  O      0.83771639     -3.34116644      0.45759074
  H      0.38752046     -3.42611609      2.49005778
  H      1.77858258     -4.39977541      1.96730618
 Mg      2.44153406     -2.13074530     -0.04404508
 Cl      2.82661636     -2.50655079     -2.28054834
  C      4.46089808      2.27524631      1.24415897
  C      3.95563667      3.53630903      0.97954656
  H      4.38448735      4.17574987      0.20913078
  C      2.84500105      3.99184366      1.77500643
  C      2.21590904      5.35529079      1.63788225
  C      3.02451141      6.46030097      2.34123518
  H      4.04181478      6.52129685      1.93915697
  H      2.54631237      7.43775995      2.20731764
  H      3.10138997      6.26203428      3.41560846
  H      2.12422136      5.60146189      0.57154632
  H      1.19901948      5.33726471      2.04616121
  C      2.49907477      3.02451382      2.68467418
 Br      1.11135002      3.12549305      3.99390889
  S      3.50505374      1.60754391      2.55733562
  O      7.27639814      0.35879546      1.90187194
  C      6.65154753     -0.25333056      3.07791899
  C      7.81506246     -0.79192965      3.90683137
  H      8.08077935     -1.80534543      3.58430739
  H      7.57375079     -0.82765990      4.97302810
  C      8.94611352      0.19359567      3.57392032
  H      9.94355236     -0.20993996      3.77132606
  H      8.83363054      1.11969551      4.14954480
  H      5.95357297     -1.01695919      2.72864106
  H      6.09611512      0.52829552      3.60580310
  C      8.72115494      0.45748406      2.08820278
  H      9.19652557     -0.30713305      1.46211923
  H      9.03274500      1.44444889      1.74190841
  C      5.75099845      0.20644884     -2.34550353
  C      6.63225379     -0.73236298     -3.16020911
  C      6.65507951     -1.99393985     -2.28242250
  H      7.51961672     -2.63525899     -2.47890751
  C      6.68405112     -1.42902492     -0.86045116
  H      7.70471844     -1.28968495     -0.48910166
  H      6.10769420     -2.01499658     -0.14171090
  H      5.74331754     -2.57854098     -2.43816376
  H      7.63624140     -0.30770462     -3.27283972
  H      6.21946170     -0.91624706     -4.15622904
  O      6.06554939     -0.10320374     -0.95233046
  H      5.96501488      1.26669881     -2.50297231
  H      4.68721383      0.00551048     -2.50628425
 Mg      6.26930810      1.44862317      0.43002245
 Cl      3.94578861     -2.54392848      1.64018831
  C      7.71826586      2.77725421     -0.41183973
  C      7.95784286      4.09765863     -0.08204286
  H      7.35327189      4.62174430      0.65742867
  C      9.04542740      4.76517678     -0.74727841
  C      9.40807778      6.20995281     -0.51355195
  C      8.54531715      7.18224832     -1.33776423
  H      7.48081222      7.04826514     -1.11433158
  H      8.81117662      8.22337372     -1.11906340
  H      8.68544061      7.01177133     -2.41061923
  H      9.28669463      6.43801546      0.55387692
  H     10.46537662      6.37329975     -0.75081293
  C      9.65456243      3.90618130     -1.62570413
 Br     11.13783841      4.29076042     -2.75555718
  S      8.90994524      2.33039129     -1.62463657
84
S2A, -8660.2525 + 0.5851
  O     -0.64059120     -0.70201215      0.04503547
  C     -1.24172317     -2.01293530     -0.22106147
  C     -2.61816767     -1.72275623     -0.83652601
  H     -3.40392709     -1.78344710     -0.07521903
  H     -2.86478511     -2.43488889     -1.62909259
  C     -2.48303023     -0.27862385     -1.34860344
  H     -3.44422904      0.23416674     -1.44621697
  H     -1.97704092     -0.25359386     -2.32014991
  H     -1.29378652     -2.55997539      0.72403604
  H     -0.56589923     -2.54319373     -0.89464332
  C     -1.59141069      0.34925575     -0.28620210
  H     -2.15267986      0.61105190      0.61983333
  H     -1.01786947      1.21375140     -0.62569559
  C      2.54329567      1.27154981      2.43465182
  C      2.66875352      1.08858999      3.94304188
  C      2.65813964     -0.44117239      4.09268590
  H      2.37159107     -0.77406245      5.09482390
  C      1.64484592     -0.87603168      3.03626528
  H      0.61689926     -0.86624558      3.41751227
  H      1.86150610     -1.84525997      2.58139311
  H      3.64920631     -0.84062800      3.85887926
  H      1.81631344      1.54144204      4.46365677
  H      3.59022068      1.53919339      4.32050055
  O      1.73231799      0.13337346      1.98164040
  H      2.02605466      2.18427429      2.13155504
  H      3.51732974      1.21389630      1.94294899
 Mg      1.41728048     -0.35942667      0.00350379
 Cl      2.26148400     -2.49581337     -0.26255498
  C      1.77739441      1.29795693     -1.27861380
  C      2.23385447      1.28198534     -2.58292282
  H      2.48267406      0.35239479     -3.09271499
  C      2.35987268      2.54607161     -3.25912155
  C      2.87749239      2.69200937     -4.66759347
  C      4.40991806      2.58114995     -4.75974581
  H      4.75850236      1.61176064     -4.38407473
  H      4.74578309      2.68291236     -5.79842276
  H      4.89587824      3.36208631     -4.16556094
  H      2.42212438      1.91593940     -5.29735223
  H      2.55953765      3.65599404     -5.07880792
  C      1.97535179      3.56463623     -2.42569277
 Br      1.94945613      5.42323367     -2.82529266
  S      1.48202814      2.97891478     -0.85992211
  O      9.32005242     -0.43641697      1.57894275
  C      9.25341164     -1.76879620      2.17943961
  C     10.16947771     -1.72522465      3.41511655
  H     11.13658609     -2.19004752      3.19405140
  H      9.72841702     -2.25400134      4.26440424
  C     10.34778175     -0.21874119      3.67773651
  H     11.27269802      0.01488894      4.21309977
  H      9.50267415      0.17899992      4.24959568
  H      9.57879207     -2.49543873      1.42921266
  H      8.20688949     -1.94751074      2.43700578
  C     10.33299095      0.35249444      2.26710432
  H     11.29088798      0.21489363      1.75031324
  H     10.03649739      1.39978233      2.18847621
  C      7.59223981     -0.51106971     -2.02211295
  C      6.58302840     -1.16878024     -2.97346742
  C      5.31418843     -1.29586581     -2.11464334
  H      4.63057394     -2.07766164     -2.45361924
  C      5.88947656     -1.60415450     -0.74209095
  H      6.19454267     -2.65356020     -0.64972738
  H      5.25058069     -1.34085590      0.09949135
  H      4.76152537     -0.35058460     -2.08576471
  H      6.93480212     -2.15924370     -3.28384221
  H      6.43141054     -0.56853136     -3.87549271
  O      7.09039636     -0.76921495     -0.66804577
  H      8.59879980     -0.93358870     -2.09673910
  H      7.65099557      0.57319644     -2.14177263
 Mg      7.59116123      0.49385167      0.88329915
 Cl      6.09031569      0.02236938      2.58582785
  C      8.13957227      2.39057309      0.11915053
  C      7.39697264      3.55464815      0.07769312
  H      6.39228768      3.61352134      0.49345843
  C      8.00337966      4.70822797     -0.53050370
  C      7.31034474      6.03817601     -0.68347859
  C      6.47180056      6.13024036     -1.97073169
  H      5.70919753      5.34402762     -2.00101345
  H      5.96085860      7.09794449     -2.03528519
  H      7.10624894      6.01951543     -2.85698110
  H      6.65854336      6.19927383      0.18473901
  H      8.05234026      6.84489707     -0.67526842
  C      9.26475375      4.39784652     -0.96928258
 Br     10.48978981      5.56595455     -1.83543781
  S      9.68488021      2.73839548     -0.64670998
84
S2B, -8660.2606 + 0.5920
  O      0.91109596      0.20604125      0.37727410
  C      0.26359570      0.56820560     -0.87615209
  C     -1.10927612      1.08163982     -0.45725131
  H     -1.80178176      0.24764392     -0.29184371
  H     -1.54781794      1.74685244     -1.20659879
  C     -0.78809048      1.79534710      0.86605110
  H     -1.65968399      1.92017971      1.51528386
  H     -0.36486398      2.78657655      0.66913813
  H      0.25926965     -0.32598239     -1.50213574
  H      0.86032656      1.34583074     -1.36251443
  C      0.27204798      0.88435142      1.49211725
  H     -0.16392569      0.11638954      2.14034710
  H      1.03424566      1.43456892      2.05142056
  C      2.29090207     -2.60377138      3.06031676
  C      1.23810974     -3.63182058      3.46950186
  C      0.67463044     -4.07532700      2.11239115
  H     -0.31733399     -4.53191949      2.18071390
  C      0.65456378     -2.76514180      1.32944832
  H     -0.26368292     -2.19405374      1.51744345
  H      0.79846007     -2.88706293      0.25518864
  H      1.34907655     -4.79311051      1.63204762
  H      0.45341028     -3.16458668      4.07696717
  H      1.67030851     -4.45249953      4.04983429
  O      1.78113754     -1.99283787      1.83891341
  H      2.44918154     -1.81019771      3.79309284
  H      3.25617359     -3.06528664      2.83574492
 Mg      2.86018267     -0.67767741      0.43799639
 Cl      2.84238435     -2.19328256     -1.35256407
  C      3.71806142      1.26480204     -0.43517194
  C      3.54560161      1.57640964     -1.77431336
  H      3.66954531      0.81879533     -2.54583588
  C      3.18506561      2.92274692     -2.11951108
  C      2.99678643      3.39834987     -3.53881952
  C      4.32651939      3.55153564     -4.29938096
  H      4.86667748      2.60033059     -4.34537986
  H      4.14510808      3.88991658     -5.32612105
  H      4.98037711      4.27785926     -3.80687359
  H      2.36063528      2.67801565     -4.07105239
  H      2.45981120      4.35297030     -3.54349093
  C      3.07236881      3.67836375     -0.97686347
 Br      2.61728938      5.52243717     -0.87230860
  S      3.40125974      2.76115974      0.46224028
  O      7.24400286      1.03898151      1.95358429
  C      6.77276389      1.86282483      3.05864823
  C      8.03064568      2.44947097      3.70823950
  H      8.38288233      1.80037080      4.51842012
  H      7.84927672      3.44409479      4.12613577
  C      9.03813030      2.45341628      2.54648841
  H     10.08056119      2.47826435      2.87774137
  H      8.85975480      3.30474275      1.88129163
  H      6.17868490      1.22973246      3.72045442
  H      6.12963442      2.64727803      2.64254785
  C      8.68510123      1.15961700      1.82414808
  H      9.14693942      0.28470271      2.30098896
  H      8.92268718      1.17055445      0.75956848
  C      6.26710324     -1.18437296     -2.20140176
  C      6.96460447     -2.49164006     -2.56177013
  C      6.88174032     -3.27957099     -1.24475245
  H      7.61600713     -4.08822714     -1.17810653
  C      7.12731667     -2.19300876     -0.20058945
  H      8.19782651     -2.02073664     -0.03341557
  H      6.63204524     -2.36855291      0.75558095
  H      5.87904524     -3.70218747     -1.12218482
  H      8.00913714     -2.31170575     -2.84223605
  H      6.46655586     -2.99830798     -3.39325681
  O      6.56357048     -0.97924471     -0.77712003
  H      6.64023863     -0.31250994     -2.74149700
  H      5.18221567     -1.26729182     -2.29889034
 Mg      5.93247889      0.73287507      0.22333141
 Cl      4.71334051     -0.69080010      2.03719299
  C      7.03376772      2.26071962     -0.87083724
  C      6.99620145      3.63859093     -0.77242153
  H      6.28800143      4.14834947     -0.12028669
  C      7.92083107      4.39864644     -1.57439252
  C      7.98233618      5.90546164     -1.58301558
  C      6.96367310      6.54594444     -2.54245009
  H      5.93984310      6.26073806     -2.27556783
  H      7.03009528      7.64023871     -2.51078231
  H      7.14631333      6.22354909     -3.57343519
  H      7.79592235      6.27342847     -0.56524629
  H      8.99204502      6.23398225     -1.85519014
  C      8.69657175      3.55298751     -2.32357486
 Br     10.06832489      4.05015159     -3.55097014
  S      8.29880480      1.87974879     -2.03757241
84
S2C, -8660.2607 + 0.5942
  O      1.12948061      0.44510720      0.84481485
  C      0.20461943      0.92108221     -0.17514508
  C     -1.01693957      1.41726803      0.59852318
  H     -1.72136366      0.59554947      0.77393883
  H     -1.54637630      2.21159469      0.06487381
  C     -0.39918916      1.88688932      1.92549010
  H     -1.12438600      1.93983255      2.74288907
  H      0.05976954      2.87462572      1.80590710
  H     -0.00506781      0.08912789     -0.85240351
  H      0.69969542      1.72206297     -0.72933865
  C      0.67520328      0.83342383      2.17467373
  H      0.28163764     -0.06049906      2.67155270
  H      1.54285551      1.19614692      2.72827390
  C      2.56628451     -3.37477687      1.85918255
  C      1.51560804     -4.47737557      1.92913898
  C      0.74089540     -4.24973633      0.62143954
  H     -0.26895516     -4.67071789      0.63337386
  C      0.73122732     -2.72162128      0.49742855
  H     -0.16710179     -2.27717337      0.94248597
  H      0.83961660     -2.37974732     -0.53481899
  H      1.28521041     -4.69103666     -0.22053795
  H      0.86535252     -4.32961857      2.79946876
  H      1.96045489     -5.47470785      1.99864077
  O      1.87573385     -2.24870907      1.25819031
  H      2.95589418     -3.03730003      2.81962886
  H      3.40446990     -3.66131902      1.21111891
 Mg      3.00362256     -0.45536384      0.58160013
 Cl      3.37440018     -1.56272382     -1.45983881
  C      3.98262721      1.69814921     -0.13585111
  C      3.51623089      1.99736349     -1.41080755
  H      3.69368246      1.32067243     -2.24381319
  C      2.77720279      3.21365496     -1.59303538
  C      2.22727070      3.67881410     -2.91832138
  C      3.22357533      4.54876757     -3.70596083
  H      4.15644563      4.00513428     -3.89074932
  H      2.80125796      4.84213257     -4.67384144
  H      3.46879185      5.46043949     -3.15068721
  H      1.96322468      2.79910317     -3.51839769
  H      1.30110867      4.24386208     -2.75984534
  C      2.68358811      3.87906922     -0.39253048
 Br      1.76602330      5.52166867     -0.08642302
  S      3.47228201      3.03817252      0.90301213
  O      6.96506248      1.52811687      1.92697122
  C      6.34070740      2.28085364      3.01328835
  C      7.38313595      2.29599865      4.12803262
  H      7.29590495      1.39143167      4.74061624
  H      7.26931307      3.16521818      4.78217443
  C      8.70466019      2.29586128      3.34398917
  H      9.55816110      1.94455299      3.93111943
  H      8.93408569      3.30180889      2.97496359
  H      5.41458500      1.76489029      3.26911026
  H      6.12219305      3.28749992      2.64033794
  C      8.39167463      1.36336474      2.17652004
  H      8.56626264      0.31254986      2.43559723
  H      8.92662333      1.61111227      1.25728442
  C      6.93045792     -1.23330625     -1.69088363
  C      7.41691204     -2.67546254     -1.55982457
  C      6.78383760     -3.12152394     -0.23351584
  H      7.28084344     -3.98707165      0.21566828
  C      6.92318728     -1.87021640      0.62608766
  H      7.92489176     -1.79343876      1.06851923
  H      6.16781557     -1.76343882      1.40613759
  H      5.72466853     -3.35553996     -0.38294974
  H      8.51108276     -2.71528454     -1.50028561
  H      7.09861712     -3.28382732     -2.41112163
  O      6.75641403     -0.76083909     -0.30692548
  H      7.63778296     -0.56290584     -2.18142736
  H      5.95074639     -1.17916585     -2.17028455
 Mg      6.14022190      1.18652701      0.03907783
 Cl      4.18366077     -0.49671827      2.63163206
  C      7.39818271      2.34933884     -1.25448094
  C      7.13851709      3.55441885     -1.87741458
  H      6.16489768      4.03689109     -1.80763582
  C      8.20581880      4.16704958     -2.62518544
  C      8.06328769      5.46359646     -3.38161960
  C      7.46037109      5.27646292     -4.78531031
  H      6.47295332      4.80493015     -4.72838534
  H      7.34828353      6.24133103     -5.29421740
  H      8.10157254      4.63736034     -5.40175475
  H      7.42483632      6.14360521     -2.80256866
  H      9.04068304      5.95042724     -3.47114838
  C      9.32931602      3.38401916     -2.56634856
 Br     11.00655994      3.72661056     -3.40009838
  S      9.07292175      1.94308156     -1.62067163
84
S3A, -8660.2574 + 0.5868
  O      0.58063177      1.97260032      1.13481002
  C      1.44179462      3.13908856      0.93479567
  C      0.80182071      4.22701003      1.78717282
  H     -0.02982991      4.70048994      1.25145406
  H      1.52231739      5.00095335      2.06490803
  C      0.29425394      3.42806441      2.99874905
  H     -0.50841854      3.93228907      3.54479331
  H      1.11874308      3.24609304      3.69583195
  H      1.46564616      3.33907750     -0.13711696
  H      2.44991619      2.88984708      1.28308861
  C     -0.18031089      2.11326051      2.37270306
  H     -1.24150821      2.13906162      2.10177799
  H      0.01106308      1.23526069      2.99515318
  C     -1.90370978     -1.33709142     -0.47925995
  C     -3.20099662     -1.13765953     -1.25733537
  C     -2.83915688      0.01577571     -2.20644080
  H     -3.71210481      0.54547161     -2.59835248
  C     -1.97209393      0.90842889     -1.32197566
  H     -2.57075499      1.60814450     -0.72699720
  H     -1.19653860      1.45256121     -1.86488799
  H     -2.25325769     -0.35562278     -3.05464705
  H     -4.01446493     -0.84442471     -0.58340186
  H     -3.50572058     -2.04759356     -1.78201460
  O     -1.30560870     -0.00322697     -0.39510960
  H     -2.03003149     -1.70803985      0.53887554
  H     -1.20456603     -1.99216821     -1.00960006
 Mg      0.72061185      0.20593820      0.07346303
 Cl      1.62661243      0.90130470     -1.94492883
  C      1.18984649     -1.42484615      1.33693595
  C      2.28175253     -2.26870620      1.36024427
  H      3.07209270     -2.21436390      0.61404213
  C      2.35633317     -3.23459306      2.42498689
  C      3.47082112     -4.24066854      2.56648030
  C      3.19299197     -5.54744493      1.80171359
  H      3.04346845     -5.35055872      0.73411727
  H      4.03615943     -6.24022514      1.90339736
  H      2.29290999     -6.04213135      2.18310536
  H      4.40101537     -3.79815332      2.19081416
  H      3.62906891     -4.46927721      3.62701761
  C      1.26163126     -3.11515647      3.24208878
 Br      0.87292389     -4.15966105      4.78784706
  S      0.18200992     -1.85182417      2.71674279
  O      8.73727086      0.01659531      0.23453041
  C      9.75418293     -0.89040985     -0.30224284
  C     11.02849753     -0.63791000      0.52390107
  H     11.74347097     -0.03347043     -0.04490144
  H     11.52451601     -1.57296978      0.79775407
  C     10.52276392      0.14496222      1.74985876
  H     11.29040610      0.78804757      2.19039259
  H     10.15676085     -0.53625584      2.52581182
  H      9.88604580     -0.66235737     -1.36459617
  H      9.35801895     -1.90172734     -0.19048641
  C      9.36432375      0.94140538      1.16574911
  H      9.71051464      1.82047502      0.60643866
  H      8.59883302      1.24657905      1.88064282
  C      5.45670806      0.99150635     -1.94185771
  C      5.02556128      0.73502543     -3.38326363
  C      4.73850426     -0.77409894     -3.37653920
  H      4.76479050     -1.22136943     -4.37476385
  C      5.84340156     -1.31836174     -2.47937113
  H      6.77818466     -1.48356413     -3.02837663
  H      5.58824900     -2.22412299     -1.92756817
  H      3.75384670     -0.95976889     -2.93644203
  H      5.83626793      0.97599387     -4.08159001
  H      4.14438477      1.32535676     -3.64480262
  O      6.08372391     -0.25789749     -1.49830231
  H      6.19673870      1.78918012     -1.83267558
  H      4.60052069      1.18921849     -1.29191103
 Mg      6.74129223     -0.57634642      0.42955829
 Cl      6.88605200     -2.86812644      0.62225000
  C      5.84237236      0.73210666      1.84372538
  C      5.33685335      0.35051548      3.07078829
  H      5.34833728     -0.68722719      3.39842569
  C      4.78432077      1.37853507      3.91293911
  C      4.18157458      1.09981809      5.26673694
  C      2.78552947      0.45677991      5.18002504
  H      2.80545764     -0.46333065      4.58709867
  H      2.40551872      0.21243836      6.17864174
  H      2.07203115      1.13939302      4.70383811
  H      4.85077398      0.42302324      5.81444627
  H      4.12625168      2.02494422      5.85108720
  C      4.87839796      2.59369949      3.28569708
 Br      4.30730558      4.28407275      3.96491433
  S      5.62599703      2.47153336      1.71352286
84
S3B, -8660.2638 + 0.5944
  O      0.18104168      1.55894586      0.59513191
  C      0.04242862      2.88951176      1.17662279
  C     -0.91644596      3.64617599      0.25270618
  H     -0.35852821      4.17378902     -0.52904338
  H     -1.51928125      4.37932841      0.79659694
  C     -1.75155511      2.51416984     -0.36347908
  H     -2.22606245      2.79205190     -1.30946234
  H     -2.53263355      2.18671202      0.33194024
  H      1.03548742      3.34289851      1.23048175
  H     -0.35544973      2.76170915      2.18693367
  C     -0.70458331      1.41832077     -0.53860303
  H     -0.12789857      1.55500273     -1.46252534
  H     -1.11506863      0.40585863     -0.51368147
  C      0.75111925     -2.33576130      0.43833239
  C      0.51811478     -3.35239017     -0.68855417
  C      1.42733535     -2.84712630     -1.82158715
  H      1.10123121     -3.17295343     -2.81346395
  C      1.33965174     -1.33729229     -1.65248912
  H      0.41229134     -0.93676643     -2.08197547
  H      2.19601905     -0.78964518     -2.04664589
  H      2.46199415     -3.17879832     -1.67913270
  H     -0.53009505     -3.33880282     -1.00779129
  H      0.75453310     -4.37149988     -0.36920971
  O      1.30223819     -1.14369168     -0.20813828
  H     -0.15929786     -2.05146867      0.97059123
  H      1.48862380     -2.67267659      1.17099438
 Mg      2.06182859      0.43442381      0.95770728
 Cl      2.98521795      2.10661491     -0.59177845
  C      1.43331492      0.11857837      2.99224660
  C      2.06335870     -0.14583302      4.19117864
  H      3.14703117     -0.14975015      4.27710244
  C      1.24071331     -0.41258179      5.34173441
  C      1.78856957     -0.73447315      6.70856216
  C      2.14905586     -2.22097979      6.87841432
  H      2.89744204     -2.52832876      6.13917191
  H      2.56029324     -2.41221711      7.87690920
  H      1.26500546     -2.85432387      6.74620089
  H      2.68498825     -0.12581323      6.88508084
  H      1.05850671     -0.45082248      7.47490064
  C     -0.08319893     -0.35446041      4.99324429
 Br     -1.57919755     -0.62633356      6.14384851
  S     -0.30525132      0.03468273      3.31177703
  O      6.99925579     -0.35097478     -0.71356807
  C      7.24393054     -1.74234144     -1.06690375
  C      8.74665690     -1.94035486     -0.88184550
  H      9.28852646     -1.63145965     -1.78364029
  H      9.00407960     -2.98229910     -0.66984680
  C      9.05481347     -0.98913201      0.28467939
  H     10.10898108     -0.70296178      0.34760636
  H      8.76643693     -1.44535526      1.23822720
  H      6.88437070     -1.88669456     -2.08612392
  H      6.66248759     -2.37341865     -0.38530888
  C      8.14988882      0.20298447     -0.02577226
  H      8.63554579      0.92300784     -0.69461743
  H      7.79876861      0.72421604      0.86778746
  C      6.12634898      3.48298552     -0.11240374
  C      6.26695815      4.72401559     -1.01101003
  C      5.94026456      4.18572466     -2.41585733
  H      6.38815882      4.78102197     -3.21699738
  C      6.50524687      2.77453463     -2.35230181
  H      7.59744325      2.76229598     -2.46826404
  H      6.05567518      2.06169977     -3.04591671
  H      4.85754631      4.14177865     -2.57118202
  H      7.29170348      5.11083511     -0.97883735
  H      5.59515346      5.52782933     -0.69782562
  O      6.17883062      2.32871438     -1.00492410
  H      6.93794736      3.38752993      0.61609629
  H      5.16451995      3.44568420      0.40175170
 Mg      5.01125368      0.56466364     -0.83280846
 Cl      4.60331546     -0.33402835     -2.95415918
  C      4.41563914     -0.47398681      1.05814562
  C      4.42154730     -1.85774721      1.16421220
  H      3.94834756     -2.48417703      0.40949048
  C      5.09423311     -2.44966729      2.28510348
  C      5.15042294     -3.93402245      2.54482683
  C      3.89053061     -4.46977670      3.24681923
  H      2.99030454     -4.25894467      2.65865652
  H      3.95740468     -5.55423897      3.39141773
  H      3.76091093     -4.00062931      4.22721833
  H      5.27994235     -4.45579182      1.58700265
  H      6.03101809     -4.17115730      3.15165020
  C      5.64079604     -1.46145935      3.06874234
 Br      6.62410468     -1.71055541      4.68244645
  S      5.31021475      0.12921804      2.45646938
84
S3TS, -8660.2564 + 0.5916
  O     -2.54927814      1.66141220     -0.22333222
  C     -2.80644627      2.82322288      0.63994716
  C     -3.01255775      3.99535384     -0.31847052
  H     -2.05416769      4.48479578     -0.52030722
  H     -3.70451727      4.73804568      0.08931739
  C     -3.54124603      3.31201144     -1.58921720
  H     -3.39747787      3.91070795     -2.49385153
  H     -4.60975036      3.08587521     -1.49360532
  H     -1.94272915      2.95048255      1.29328031
  H     -3.69428508      2.59271880      1.23376756
  C     -2.72314483      2.02610193     -1.61963923
  H     -1.73642033      2.17218328     -2.06912719
  H     -3.22378879      1.19412929     -2.11998533
  C     -3.24121391     -2.65330187     -0.02811275
  C     -3.64038372     -3.55802663     -1.19441021
  C     -2.64216600     -3.15354496     -2.29030374
  H     -2.97702928     -3.41121512     -3.29929622
  C     -2.54219251     -1.64549510     -2.08616160
  H     -3.36858349     -1.12296782     -2.58473553
  H     -1.59460003     -1.20125759     -2.39782766
  H     -1.66875229     -3.62864183     -2.12230401
  H     -4.66620921     -3.34218020     -1.51470551
  H     -3.58450661     -4.61711027     -0.92670603
  O     -2.68507969     -1.44937053     -0.64865027
  H     -4.07050087     -2.35099054      0.61334652
  H     -2.45666557     -3.10104118      0.59028215
 Mg     -1.71454150     -0.05172465      0.61356662
 Cl      0.68458172      2.96929145      0.23979942
  C     -2.72894629     -0.20072271      2.49033366
  C     -2.23032741     -0.48034338      3.74668867
  H     -1.17128455     -0.67191864      3.91217044
  C     -3.16023869     -0.49612835      4.84583995
  C     -2.76058226     -0.79853882      6.26743139
  C     -2.53213023     -2.29934976      6.52054972
  H     -1.75883205     -2.69832683      5.85434036
  H     -2.21331369     -2.47615223      7.55482212
  H     -3.45178327     -2.86821578      6.34485356
  H     -1.83682521     -0.25146145      6.49868951
  H     -3.52684348     -0.42616398      6.95582285
  C     -4.42540909     -0.22279067      4.39498192
 Br     -6.01435279     -0.10576192      5.43994373
  S     -4.46262540      0.05002196      2.67298908
  O      3.29013469      0.72191279     -1.02251380
  C      3.77150157     -0.58737378     -1.45389720
  C      5.25774504     -0.57344390     -1.11318293
  H      5.83335501     -0.08392152     -1.90796304
  H      5.65533373     -1.58310189     -0.97651754
  C      5.28837338      0.25931187      0.17956272
  H      6.26820659      0.70198952      0.38099767
  H      5.01222181     -0.36259707      1.03693001
  H      3.54268779     -0.68044612     -2.51751013
  H      3.22321720     -1.34858011     -0.89447490
  C      4.22276577      1.32686708     -0.07109044
  H      4.63008027      2.22597130     -0.54506138
  H      3.65864273      1.60920920      0.82015316
  C      1.96298269      4.44437864     -2.54473281
  C      2.80516550      5.10787154     -3.62930622
  C      2.93443546      3.98401932     -4.67002667
  H      3.78404742      4.11482241     -5.34634787
  C      3.07915927      2.73781205     -3.79401227
  H      4.12607443      2.53170862     -3.54196185
  H      2.62079441      1.84254349     -4.21962498
  H      2.02347529      3.91769454     -5.27552742
  H      3.79019921      5.38428754     -3.23480344
  H      2.33209719      6.01131140     -4.02541603
  O      2.37971560      3.04852735     -2.55501421
  H      2.11974685      4.82431733     -1.53519989
  H      0.89225702      4.48894439     -2.77495226
 Mg      1.44491443      1.52160479     -1.38637758
 Cl      0.41107054      0.44568431     -3.16110946
  C      0.34053188     -0.76172716      0.55565229
  C      0.66861530     -2.02360563      0.08186164
  H      0.14564719     -2.46810706     -0.76330882
  C      1.72430049     -2.74055327      0.74248948
  C      2.16041352     -4.13745295      0.37622701
  C      1.36073875     -5.22392154      1.11756623
  H      0.28903605     -5.13381080      0.90704540
  H      1.68560786     -6.22585233      0.81327780
  H      1.49633114     -5.13402534      2.20042079
  H      2.04284915     -4.27653974     -0.70646069
  H      3.22704824     -4.26502546      0.59555363
  C      2.22223948     -1.97746651      1.77148283
 Br      3.64263391     -2.46329010      2.94676912
  S      1.41718606     -0.44252559      1.91197223
84
S3C, -8660.2551 + 0.5883
  O      1.75368827      1.28818994      2.08621041
  C      2.18203173      2.33384722      3.00368915
  C      2.06121369      3.62286887      2.19968459
  H      2.94084504      3.76104304      1.56346239
  H      1.94770974      4.50014218      2.84339937
  C      0.82144601      3.35077215      1.33093171
  H      0.81107948      3.95445620      0.42005744
  H     -0.09731960      3.54892723      1.89412206
  H      3.20169942      2.09512657      3.31737255
  H      1.51878012      2.32552193      3.87670889
  C      0.94759123      1.85994292      1.00790911
  H      1.48669302      1.69224886      0.07255995
  H     -0.01260329      1.33717063      0.98791855
  C      0.21124490     -2.26537428      0.43042423
  C      0.26767620     -2.57044079     -1.06633792
  C      1.77867963     -2.61276678     -1.34320284
  H      2.04023983     -2.44919265     -2.39135659
  C      2.29876634     -1.48534776     -0.46036056
  H      2.22945518     -0.51508894     -0.96069986
  H      3.31560856     -1.62827841     -0.09190086
  H      2.20061954     -3.57472237     -1.02868327
  H     -0.20367512     -1.76484402     -1.64106429
  H     -0.24356179     -3.50585693     -1.31126972
  O      1.40630726     -1.46856169      0.69960694
  H     -0.65899554     -1.68504333      0.74337864
  H      0.26437660     -3.17323275      1.04021257
 Mg      1.93488915     -0.72918545      2.57375782
 Cl      3.56407251      3.26705189     -1.32086703
  C      0.29833621     -1.11556630      3.88143186
  C      0.12795584     -1.98736565      4.93791245
  H      0.92403200     -2.65470437      5.26515062
  C     -1.14399042     -1.97844235      5.61092988
  C     -1.48625042     -2.88752337      6.76359169
  C     -1.87571537     -4.30648732      6.31230807
  H     -1.06803976     -4.77147765      5.73549824
  H     -2.08871986     -4.94729732      7.17633046
  H     -2.76819420     -4.28186435      5.67759487
  H     -0.62073296     -2.94928801      7.43655894
  H     -2.30634971     -2.45327112      7.34537465
  C     -1.97721971     -1.05695291      5.03062518
 Br     -3.76958683     -0.65576044      5.53718129
  S     -1.21024125     -0.22341594      3.70666788
  O      6.33589339      1.18391280     -0.71749501
  C      6.64871093     -0.16105909     -0.21741340
  C      7.97015870      0.01237647      0.51832665
  H      8.81186727     -0.01981511     -0.18397206
  H      8.11436362     -0.76093204      1.27592298
  C      7.81681845      1.41336118      1.13208766
  H      8.77286492      1.87748132      1.38997305
  H      7.20714668      1.35717797      2.03930756
  H      6.68121888     -0.82198098     -1.08460057
  H      5.84465716     -0.47587597      0.45618270
  C      7.08364851      2.18984305      0.03689893
  H      7.77351117      2.67438198     -0.66305746
  H      6.37053885      2.92809299      0.41140271
  C      5.92558168      4.11271336     -3.81815439
  C      6.20391945      4.28283787     -5.32175698
  C      6.12348777      2.84850535     -5.87559305
  H      6.70803785      2.71009331     -6.78969551
  C      6.65810875      2.02631925     -4.71206216
  H      7.75265376      2.07151895     -4.64345105
  H      6.32428132      0.98781852     -4.69020629
  H      5.08616224      2.56409973     -6.08322784
  H      7.20563540      4.69507796     -5.48327588
  H      5.48417914      4.95850389     -5.79169090
  O      6.09394805      2.68196783     -3.53880142
  H      6.62827142      4.66630457     -3.18855550
  H      4.90768994      4.37105343     -3.52267282
 Mg      4.96316557      1.64899335     -2.14807279
 Cl      4.42354338     -0.33477949     -3.16474002
  C      4.00958232     -1.23645739      2.83943872
  C      4.69795808     -2.36852317      2.44169736
  H      4.23981639     -3.13216645      1.81343302
  C      6.05477932     -2.52363115      2.89933871
  C      6.90785877     -3.72850004      2.59164069
  C      6.60109683     -4.92715868      3.50770139
  H      5.55082430     -5.22769434      3.42482451
  H      7.22445275     -5.78910605      3.24231989
  H      6.79435815     -4.67498410      4.55566179
  H      6.74389851     -4.02384144      1.54659722
  H      7.96819742     -3.46762075      2.68332604
  C      6.40934502     -1.45162941      3.67890046
 Br      8.08284806     -1.17617139      4.54951509
  S      5.10591217     -0.30501046      3.84583146
84
S4A, -8660.2576 + 0.5885
O      2.19546237      1.84259093      1.54105036
  C      3.13168582      2.96281250      1.42040971
  C      2.51564277      4.05508750      2.28437722
  H      1.73611156      4.59175540      1.73045347
  H      3.26306091      4.78061619      2.61732315
  C      1.90759854      3.24762515      3.44399576
  H      1.10233525      3.77578438      3.96291168
  H      2.68060761      3.00237047      4.17928548
  H      3.20844716      3.19635206      0.35809850
  H      4.10814695      2.64058306      1.79540717
  C      1.40508507      1.97242303      2.75812936
  H      0.35437336      2.04398286      2.45797960
  H      1.54923422      1.07368948      3.36437782
  C     -0.01911554     -1.78677894      0.49632557
  C     -1.04331721     -2.14953711     -0.59197669
  C     -0.79284952     -1.10485813     -1.69390678
  H     -1.67304666     -0.92005498     -2.31686283
  C     -0.38086675      0.11919698     -0.88735410
  H     -1.24542516      0.63345332     -0.44691391
  H      0.24115192      0.83057159     -1.43245719
  H      0.03404927     -1.40975105     -2.34477407
  H     -2.06434988     -2.05799928     -0.20542351
  H     -0.91179154     -3.17631342     -0.94402441
  O      0.43264165     -0.42542670      0.18724386
  H     -0.44391406     -1.78398474      1.50379237
  H      0.86905886     -2.42097298      0.49356453
 Mg      2.44352967      0.10049083      0.46088293
 Cl      3.01151474      0.89699279     -1.64871895
  C      3.25416991     -1.43462182      1.66931384
  C      4.27763833     -2.32289763      1.40651622
  H      4.79275104     -2.34633252      0.44802645
  C      4.66448468     -3.21625586      2.46801078
  C      5.75132682     -4.25087968      2.32114262
  C      5.30819959     -5.46770207      1.49008648
  H      5.00945049     -5.16436635      0.48095872
  H      6.12554937     -6.19269422      1.39694323
  H      4.45583608     -5.97223163      1.95906951
  H      6.61720337     -3.78447573      1.83342409
  H      6.08357035     -4.58418647      3.31051762
  C      3.89422671     -2.99342981      3.57948988
 Br      4.00418976     -3.89137362      5.25428723
  S      2.72972668     -1.72007737      3.32628786
  O      9.02354227      0.44599606     -1.73956069
  C      9.68086505     -0.38500931     -2.74873510
  C     11.10927993     -0.62496673     -2.23478877
  H     11.81257707      0.07330657     -2.70264460
  H     11.45176363     -1.64107582     -2.44956950
  C     10.99508805     -0.33582196     -0.72862966
  H     11.94900116     -0.05464072     -0.27259210
  H     10.59938852     -1.20699287     -0.19475303
  H      9.65166108      0.15146904     -3.70203548
  H      9.09589977     -1.30427958     -2.82649479
  C      9.98062470      0.79940386     -0.70169247
  H     10.43576397      1.76384763     -0.96062492
  H      9.42233654      0.90468650      0.22941463
  C      6.01058950      2.55937124     -3.13177599
  C      5.54686811      2.77215864     -4.56812688
  C      4.76281205      1.47805974     -4.84463654
  H      4.67350172      1.25244027     -5.91151592
  C      5.57264923      0.41148341     -4.10299389
  H      6.32590751     -0.06522555     -4.73784261
  H      4.95956562     -0.35221706     -3.62447357
  H      3.75879174      1.54664429     -4.41619320
  H      6.40736070      2.86198797     -5.24183548
  H      4.93498090      3.67308607     -4.67153116
  O      6.29465584      1.13327328     -3.05022476
  H      6.92905972      3.09046329     -2.86923142
  H      5.22428730      2.79787222     -2.40895631
 Mg      6.96352609      0.22216970     -1.32301793
 Cl      6.67913917     -2.03753518     -1.68508588
  C      6.76902308      1.39736026      0.44967924
  C      6.73860557      0.97355308      1.76516122
  H      6.63233030     -0.07715386      2.02740781
  C      6.85511942      1.97869917      2.79176105
  C      6.87317243      1.66691918      4.26752920
  C      5.47389748      1.48736000      4.88131975
  H      4.91765304      0.68682106      4.38135483
  H      5.54785883      1.23297798      5.94497226
  H      4.89406829      2.41427059      4.79734668
  H      7.44722491      0.74386895      4.42047580
  H      7.40513929      2.46031670      4.80466305
  C      6.96270024      3.22102618      2.21968907
 Br      7.13152963      4.88799940      3.12784266
  S      6.93672498      3.14799390      0.47749177
84
S4B, -8660.2611 + 0.5962
O      2.98351867      1.50264472      1.52262482
  C      1.98528205      2.40373513      0.95667575
  C      1.57047966      3.32017084      2.10824400
  H      0.74691388      2.87437416      2.67830973
  H      1.24563141      4.30198031      1.75143236
  C      2.84580115      3.37694841      2.96239017
  H      2.65895062      3.66921152      3.99997158
  H      3.56752750      4.07752196      2.52952762
  H      1.17047817      1.78963879      0.56770187
  H      2.45678576      2.94494216      0.13181814
  C      3.37150405      1.94879334      2.85350817
  H      2.90516528      1.27920131      3.58428237
  H      4.45660783      1.86703582      2.93338115
  C      1.67318129     -1.97610078      0.14856421
  C      0.62587687     -2.41465877     -0.87607467
  C      1.06211565     -1.66037752     -2.14092961
  H      0.25986981     -1.54593051     -2.87640030
  C      1.51430304     -0.32224261     -1.56933791
  H      0.66312823      0.35008476     -1.39591054
  H      2.26841433      0.20023861     -2.15708491
  H      1.90684961     -2.16538725     -2.62191108
  H     -0.37751114     -2.09672228     -0.56798348
  H      0.61256929     -3.50136715     -1.00154538
  O      2.10466742     -0.64349509     -0.27564013
  H      1.29520206     -1.89691426      1.17056563
  H      2.55153596     -2.62517449      0.15151783
 Mg      4.03914593     -0.00895311      0.45322704
 Cl      4.02280353      2.17232535     -2.12686984
  C      4.47305465     -1.56191961      1.88949271
  C      5.17980985     -2.73315886      1.69182362
  H      5.56912014     -3.00453506      0.71146961
  C      5.37704957     -3.59802578      2.82756592
  C      6.10815420     -4.91457443      2.75333689
  C      5.27245366     -6.03023506      2.10111761
  H      4.95766604     -5.74677924      1.09039529
  H      5.84877649     -6.96054279      2.02949182
  H      4.36960220     -6.23342575      2.68749403
  H      7.03186213     -4.77569070      2.17414747
  H      6.41464433     -5.23013140      3.75668423
  C      4.78795001     -3.05335275      3.93809832
 Br      4.74424816     -3.79377415      5.69612689
  S      4.02079989     -1.52654157      3.58745749
  O      8.02185694     -0.00957050     -1.66935199
  C      8.30990323     -1.40351773     -1.35333723
  C      9.82913573     -1.46833425     -1.22886403
  H     10.29368402     -1.58251345     -2.21564618
  H     10.15463870     -2.30276967     -0.60079038
  C     10.16066642     -0.09412962     -0.62776747
  H     11.19736243      0.21488310     -0.79078625
  H      9.97134466     -0.09580052      0.45139720
  H      7.88921729     -2.01317212     -2.15370521
  H      7.80879110     -1.66317886     -0.41598795
  C      9.16638320      0.82673036     -1.33690409
  H      9.56486114      1.23325103     -2.27230116
  H      8.81712549      1.64832299     -0.70575916
  C      6.99893777      3.51970486     -3.21769011
  C      6.95660130      3.91971628     -4.69269982
  C      6.23273267      2.72805299     -5.33872054
  H      6.41615251      2.64081105     -6.41376011
  C      6.80142957      1.54817685     -4.55862711
  H      7.76473043      1.20612918     -4.95599461
  H      6.11768401      0.69659808     -4.49588404
  H      5.15416940      2.79781985     -5.16618328
  H      7.96927403      4.02384071     -5.10026118
  H      6.43220423      4.86805016     -4.83987957
  O      7.02325890      2.05561500     -3.20942760
  H      7.89164654      3.86551006     -2.68968658
  H      6.10094429      3.83271762     -2.68084399
 Mg      6.05749912      0.91417530     -1.68562871
 Cl      4.96907249     -1.21941162     -1.72603947
  C      6.05199059      1.38559480      0.49383387
  C      6.84468630      0.92847450      1.53646787
  H      6.98180489     -0.13595217      1.71387166
  C      7.43437832      1.90082765      2.41300988
  C      8.25311235      1.55084669      3.63035718
  C      7.38106418      1.26479742      4.86732359
  H      6.67967880      0.44563988      4.67527323
  H      8.00449060      0.98603270      5.72457568
  H      6.79973815      2.15125432      5.14465457
  H      8.86234486      0.66489538      3.40874331
  H      8.95017216      2.36534583      3.85672790
  C      7.08781639      3.16512615      1.99742732
 Br      7.64130674      4.80415575      2.78970309
  S      6.04628282      3.15421177      0.60682698
84
S4TS, -8660.2577 + 0.5946
O     -2.55060127      1.29594981      1.41066933
  C     -3.21695507      2.46245378      0.84377623
  C     -3.52264341      3.36715623      2.03597910
  H     -4.47810505      3.09059226      2.49711882
  H     -3.57558435      4.42067143      1.74706061
  C     -2.35336719      3.05831334      2.98555366
  H     -2.56229843      3.31851882      4.02729637
  H     -1.45055702      3.59143617      2.66865658
  H     -4.09772298      2.10663332      0.30429252
  H     -2.52859297      2.94097756      0.13918467
  C     -2.16429379      1.55550929      2.79189179
  H     -2.82328137      0.96415761      3.43836751
  H     -1.13160999      1.22596472      2.92028800
  C     -4.18873453     -1.24525854      0.74215190
  C     -5.20599783     -2.20645656      0.13059497
  C     -4.45075743     -2.72373073     -1.10098034
  H     -5.10794068     -3.13720617     -1.87197621
  C     -3.71483053     -1.47473088     -1.58198348
  H     -4.32504752     -0.86322604     -2.25611907
  H     -2.76241209     -1.68443202     -2.06880813
  H     -3.73078038     -3.49651319     -0.80988975
  H     -6.11248465     -1.66823663     -0.17123471
  H     -5.49529119     -2.99890283      0.82731354
  O     -3.45504496     -0.68387016     -0.38148116
  H     -4.63569626     -0.41650870      1.29629688
  H     -3.47442361     -1.76927049      1.38731833
 Mg     -1.40539640      0.06461868      0.08673687
 Cl     -1.33838966      0.75998338     -2.33576275
  C     -0.70273462     -1.90862184      0.64082951
  C     -0.50854980     -3.04644519     -0.12168685
  H     -0.75409666     -3.08183233     -1.18173579
  C      0.08967467     -4.19094192      0.51884045
  C      0.34214251     -5.49819136     -0.18895199
  C     -0.93751273     -6.33344052     -0.37409974
  H     -1.68819617     -5.77920563     -0.94891756
  H     -0.72143982     -7.26458010     -0.91115370
  H     -1.37883610     -6.59168532      0.59488693
  H      0.77668031     -5.28890433     -1.17533522
  H      1.08080879     -6.08782823      0.36541501
  C      0.35525732     -3.90721743      1.83311538
 Br      1.11932867     -5.07538441      3.12987994
  S     -0.11554488     -2.28169497      2.25884900
  O      2.68440457     -0.41599819     -1.28148511
  C      2.93354141     -1.72396756     -0.66559745
  C      4.38518222     -1.65481913     -0.20678303
  H      5.06298651     -1.91119951     -1.02980888
  H      4.58181029     -2.33916347      0.62343622
  C      4.53583814     -0.17605476      0.18339156
  H      5.57435595      0.16773566      0.19563948
  H      4.10269002     -0.00047120      1.17348257
  H      2.72497089     -2.47393090     -1.42886584
  H      2.23415732     -1.84049877      0.16698445
  C      3.70614384      0.54181276     -0.88107831
  H      4.29982898      0.78424398     -1.76978447
  H      3.21008882      1.44056575     -0.51305650
  C      1.19353168      2.69743840     -3.91393576
  C      1.90945221      3.11948876     -5.19799049
  C      2.35458694      1.77639582     -5.79712356
  H      3.17864671      1.87407725     -6.50985189
  C      2.75463434      0.99098944     -4.55544921
  H      3.76487739      1.25093127     -4.21575116
  H      2.65708820     -0.09164009     -4.65205598
  H      1.51799996      1.28035079     -6.30168694
  H      2.78037726      3.74465737     -4.96915911
  H      1.25013359      3.68858712     -5.85976325
  O      1.80758024      1.42168516     -3.52805211
  H      1.31923084      3.39015924     -3.08015135
  H      0.12766664      2.51291393     -4.06772488
 Mg      0.94742840     -0.02727449     -2.32017724
 Cl      0.92332708     -1.94461717     -3.62221048
  C      0.42117249      1.33800669      0.41595064
  C      1.26965437      1.25203278      1.50883476
  H      1.36783840      0.32533096      2.07251562
  C      2.02801629      2.41864956      1.87707594
  C      2.96762513      2.47798243      3.05600234
  C      2.28462247      2.96100155      4.34741904
  H      1.44843560      2.30618539      4.61828970
  H      2.99305735      2.96871884      5.18384783
  H      1.89309826      3.97626433      4.22311430
  H      3.38732858      1.47817799      3.22545088
  H      3.81149220      3.13920110      2.82679453
  C      1.74073715      3.45177118      1.01816613
 Br      2.51349897      5.19663534      1.04571554
  S      0.57362842      2.99174550     -0.19024098
84
S4C, -8660.2613 + 0.5865
  O      2.94780705      0.37037406      3.06261272
  C      2.94665485      1.52704167      3.92947441
  C      3.43851810      0.98821812      5.27701139
  H      3.02566100      1.55757663      6.11478705
  H      4.52914870      1.05408949      5.33291279
  C      2.98385610     -0.49851144      5.27598637
  H      2.21431737     -0.69656480      6.02773945
  H      3.82709946     -1.16443777      5.47574390
  H      1.91979060      1.91269558      3.99419300
  H      3.59055928      2.27528116      3.46733905
  C      2.43488128     -0.72773571      3.85446631
  H      1.33807454     -0.68683894      3.82798963
  H      2.78192282     -1.64936903      3.38602753
  C      1.56963210      1.08726460     -0.57458148
  C      0.78300805      0.48502282     -1.73682629
  C      0.45370354     -0.92556324     -1.22399172
  H      0.23595574     -1.63140240     -2.03054454
  C      1.72527567     -1.30360880     -0.46997211
  H      2.48932056     -1.71088030     -1.13670326
  H      1.56289280     -1.98320359      0.36992471
  H     -0.40822161     -0.90315916     -0.54631385
  H      1.41745381      0.42824371     -2.62633775
  H     -0.10719196      1.07422635     -1.97631259
  O      2.22900008     -0.04273582      0.07303846
  H      2.33848321      1.79467382     -0.88906742
  H      0.91889116      1.56231957      0.16899674
 Mg      3.96526755      0.11606128      1.20545140
 Cl      4.36796691     -0.23929921     -2.61561618
  C      4.85934721     -1.81710467      1.49231424
  C      4.83334302     -3.00090173      0.78041640
  H      4.25035955     -3.11113242     -0.13231234
  C      5.63235491     -4.09605249      1.26960543
  C      5.67614096     -5.45390847      0.61499911
  C      4.45346131     -6.32291533      0.96044702
  H      3.52151217     -5.83213637      0.65759736
  H      4.50815883     -7.29081219      0.44897256
  H      4.39896383     -6.50860339      2.03871655
  H      5.72826910     -5.32283105     -0.47367450
  H      6.58905903     -5.98062389      0.91295111
  C      6.29568525     -3.71902229      2.40911891
 Br      7.48148213     -4.78735088      3.45208674
  S      5.94068964     -2.07263357      2.86050227
  O      7.70105910     -0.51523846     -1.25404307
  C      8.18995588     -1.72196735     -0.57802193
  C      9.35108173     -1.23394152      0.27932079
  H     10.27541863     -1.19179615     -0.30905958
  H      9.51987092     -1.88604925      1.14085860
  C      8.89139374      0.17772685      0.67857487
  H      9.71631566      0.83060327      0.97924186
  H      8.17420765      0.12565495      1.50409623
  H      8.46249675     -2.43345688     -1.35961202
  H      7.37018603     -2.11935770      0.02570201
  C      8.19819843      0.68401422     -0.58583438
  H      8.89507286      1.18092323     -1.27017209
  H      7.35091126      1.34082001     -0.38218221
  C      6.37892753      2.35833561     -3.99839367
  C      7.21956717      3.32552778     -4.83252821
  C      8.14155800      2.38165725     -5.62212716
  H      9.04577722      2.87235230     -5.99353903
  C      8.45430039      1.30087670     -4.59377299
  H      9.27210604      1.59673485     -3.92462605
  H      8.66412772      0.31355575     -5.00970196
  H      7.61081032      1.94787520     -6.47737896
  H      7.80748542      3.98431903     -4.18293698
  H      6.59660841      3.95474594     -5.47460734
  O      7.23750667      1.18748266     -3.79705076
  H      6.09514486      2.73704784     -3.01494581
  H      5.47952283      2.02213496     -4.52100342
 Mg      6.61348100     -0.59647869     -2.98077668
 Cl      7.59146623     -2.25417537     -4.21392456
  C      4.98238556      2.01231583      1.04353238
  C      5.91275643      2.56555463      1.90760841
  H      6.22624859      2.06215803      2.82237507
  C      6.48353301      3.83981558      1.55355194
  C      7.47973008      4.58426737      2.40669574
  C      6.80847430      5.48766117      3.45661631
  H      6.17088769      4.90283328      4.12965619
  H      7.55922038      6.00598641      4.06456766
  H      6.18010217      6.24223526      2.97208136
  H      8.12753873      3.85877273      2.91544042
  H      8.13098583      5.19459590      1.77015029
  C      5.95273293      4.27046616      0.36542992
 Br      6.35969163      5.89345574     -0.54846605
  S      4.79853855      3.14068794     -0.28686572
84
S5A, -8660.2524 + 0.5902
  O      0.62636711      3.37501546      0.71916975
  C      0.89632913      4.24081888      1.85278120
  C     -0.31612352      4.05628424      2.77315669
  H     -0.54134460      4.97232088      3.32675930
  H     -0.11321407      3.26431433      3.49897003
  C     -1.46413202      3.63536977      1.81168337
  H     -2.28411568      4.35915528      1.79519097
  H     -1.87901625      2.66771732      2.10607076
  H      0.97797463      5.26998241      1.47872951
  H      1.84405916      3.92055567      2.28487257
  C     -0.78979989      3.53570271      0.43396065
  H     -0.91166583      4.45602604     -0.15127792
  H     -1.10060352      2.67858205     -0.16352029
  C      3.21891677      1.28133609     -2.32258023
  C      3.57047861      2.21237964     -3.47519855
  C      4.13358666      3.44038186     -2.73821484
  H      4.06411648      4.35997926     -3.32694179
  C      3.27972963      3.51546328     -1.46632318
  H      2.43759615      4.20876451     -1.55698256
  H      3.86170860      3.76802759     -0.57544410
  H      5.18160847      3.26699112     -2.47954633
  H      2.67164964      2.46943848     -4.04765861
  H      4.29979937      1.76156582     -4.15332105
  O      2.71495331      2.18307622     -1.28576233
  H      2.42110426      0.56703903     -2.53295844
  H      4.10521422      0.76980113     -1.93548996
 Mg      1.62526817      1.56436817      0.34927707
 Cl      3.01252557      1.44099992      2.19467110
  C      0.19010438      0.16733149     -0.35386517
  C     -0.34105428     -0.95773929      0.24528090
  H     -0.03161789     -1.28122037      1.23757916
  C     -1.33154383     -1.69833210     -0.49078208
  C     -1.97935510     -2.96406885      0.01017558
  C     -1.18121699     -4.22946758     -0.35236705
  H     -0.16592127     -4.18444902      0.05693889
  H     -1.67006326     -5.12617212      0.04649703
  H     -1.09945355     -4.34021698     -1.43900500
  H     -2.08180443     -2.90092450      1.10107051
  H     -2.99331056     -3.04765375     -0.39736912
  C     -1.55860554     -1.10163612     -1.70397645
 Br     -2.77326186     -1.68249358     -3.05242767
  S     -0.58057338      0.32150893     -1.93021849
  O      9.39999108     -0.69951705     -0.12287362
  C     10.30139872      0.26042141     -0.76354302
  C     11.35107170     -0.57897683     -1.50534567
  H     12.26121366     -0.68254717     -0.90387612
  H     11.62967505     -0.12484064     -2.46027712
  C     10.66192695     -1.94456306     -1.66872956
  H     11.37051752     -2.76834883     -1.79339962
  H      9.98326347     -1.94007079     -2.52896586
  H     10.73088164      0.89428020      0.01806919
  H      9.68876613      0.86961313     -1.43162593
  C      9.86816499     -2.05671730     -0.37464557
  H     10.49560409     -2.36986667      0.46888423
  H      8.98932443     -2.70117455     -0.42597252
  C      6.61573386      0.47193290      3.14069810
  C      6.40861944      1.76142621      3.93736710
  C      6.57465971      2.86036698      2.87540380
  H      6.84759443      3.83109302      3.30068319
  C      7.67561082      2.29214955      1.98907480
  H      8.67429287      2.47025424      2.40873117
  H      7.64127667      2.63288632      0.95218632
  H      5.64663155      2.97176450      2.30517659
  H      7.16794847      1.86138613      4.72188960
  H      5.42085128      1.77930131      4.40432571
  O      7.43772069      0.85544995      1.97765978
  H      7.15733391     -0.30495674      3.68517855
  H      5.67900500      0.06383529      2.75771727
 Mg      7.38805036     -0.28214617      0.25035230
 Cl      6.93601754      1.26972684     -1.42569850
  C      6.35879175     -2.06696988      0.73229783
  C      5.01263664     -2.32912716      0.56982726
  H      4.34857766     -1.64449325      0.04423927
  C      4.50172599     -3.55115355      1.13006567
  C      3.04855066     -3.94865982      1.08646571
  C      2.26055440     -3.42359598      2.30040070
  H      2.32793339     -2.33209555      2.36738424
  H      1.20176323     -3.69874471      2.22508612
  H      2.65543259     -3.84290409      3.23213404
  H      2.59954248     -3.55320302      0.16672007
  H      2.95956210     -5.04020840      1.03832262
  C      5.51322288     -4.24486377      1.74254213
 Br      5.37442090     -5.92712011      2.61882747
  S      7.03894925     -3.41193623      1.63804147
84
S5B, -8660.2572 + 0.5946
  O      0.96947226      2.54288021      0.04282189
  C      0.11661634      2.36821654      1.20845579
  C     -1.29523863      2.62350366      0.69004199
  H     -1.50145458      3.69971849      0.65455889
  H     -2.05832700      2.15013036      1.31482105
  C     -1.22517467      2.03548247     -0.72722325
  H     -1.99094302      2.42948892     -1.40183913
  H     -1.33234387      0.94559662     -0.69247706
  H      0.46956694      3.05923118      1.97314529
  H      0.23285529      1.34233866      1.57873208
  C      0.18979540      2.41218192     -1.17618139
  H      0.21922355      3.37876277     -1.69135697
  H      0.65631212      1.65158763     -1.80814515
  C      3.46151892      3.96295560     -2.61993933
  C      3.99603096      5.35698790     -2.94985293
  C      4.59318179      5.80415794     -1.60646727
  H      4.71109284      6.88871493     -1.52506631
  C      3.57760051      5.25734220     -0.60993675
  H      2.71118009      5.91929968     -0.49481059
  H      3.98517170      5.02335138      0.37523463
  H      5.56686212      5.33030724     -1.44393719
  H      3.17936693      6.02513441     -3.24766175
  H      4.72834797      5.33094621     -3.76184541
  O      3.10865385      4.00577185     -1.20398930
  H      2.56300557      3.68831305     -3.17969560
  H      4.22407882      3.19086492     -2.75148110
 Mg      3.12405440      2.32557506      0.08784996
 Cl      3.30876543      3.00879491      2.30860655
  C      2.99182625      0.16096750     -0.51143425
  C      1.92310830     -0.68417393     -0.25658542
  H      1.50760150     -0.77559898      0.74437510
  C      1.37718248     -1.43883006     -1.34609176
  C      0.26798614     -2.45099915     -1.20486322
  C      0.79225387     -3.86297215     -0.88541041
  H      1.39266457     -3.86225767      0.03060220
  H     -0.03902618     -4.56473985     -0.75184500
  H      1.42398795     -4.23481217     -1.69909445
  H     -0.40964225     -2.12706517     -0.40418638
  H     -0.32647271     -2.48486733     -2.12513170
  C      2.05621608     -1.13491383     -2.50382061
 Br      1.72828420     -1.87034500     -4.22624925
  S      3.32748029      0.01772377     -2.25057495
  O      6.35339456     -1.16754582     -0.75043819
  C      7.33267539     -0.59636240     -1.66672317
  C      7.80023689     -1.76248829     -2.53750841
  H      8.63425538     -2.29094303     -2.06122577
  H      8.12885356     -1.42805472     -3.52604299
  C      6.55305541     -2.65741931     -2.57875805
  H      6.77276785     -3.69503837     -2.84682668
  H      5.82024236     -2.26333389     -3.29212457
  H      8.12712337     -0.14288278     -1.06879303
  H      6.83428302      0.18522278     -2.24496506
  C      6.02386744     -2.53399858     -1.15452792
  H      6.51791857     -3.21941286     -0.46018834
  H      4.94427918     -2.65750897     -1.06266496
  C      5.78639030      0.66174008      3.59922742
  C      6.39275849      1.92068218      4.25094912
  C      7.13786055      2.62153710      3.09810350
  H      8.01648749      3.18253949      3.43213640
  C      7.49814853      1.45438038      2.18871327
  H      8.36485912      0.89085479      2.56259757
  H      7.65254010      1.72903296      1.14534086
  H      6.46208431      3.29599965      2.56460818
  H      7.08677165      1.64148387      5.05160110
  H      5.61539653      2.55788533      4.67904373
  O      6.33229922      0.60209680      2.24216501
  H      6.05732743     -0.26284325      4.11437507
  H      4.70290399      0.72088613      3.50080270
 Mg      5.11179339     -0.17894676      0.65863480
 Cl      5.59620348      2.08240110     -0.51248856
  C      4.66087097     -1.94846763      1.84436812
  C      3.53237127     -2.64571962      2.22570297
  H      2.53467713     -2.32702302      1.93230794
  C      3.70326820     -3.82947441      3.02746036
  C      2.55705908     -4.66185693      3.54343856
  C      1.95034763     -4.10457696      4.84361553
  H      1.59458817     -3.07753998      4.70298772
  H      1.10328412     -4.71756704      5.17454887
  H      2.69677915     -4.09165288      5.64509251
  H      1.77555913     -4.70957750      2.77284948
  H      2.89108710     -5.69161085      3.71313013
  C      5.03520896     -4.04290665      3.26766539
 Br      5.80315249     -5.47670318      4.26163824
  S      6.03502953     -2.81793462      2.53588563
84
S5TS, -8660.2560 + 0.5934
O     -1.95928638      2.18101489     -1.91094299
  C     -3.37455793      2.04840547     -1.58176702
  C     -4.09926661      2.36744116     -2.88519931
  H     -4.21496650      3.45109191     -3.00904798
  H     -5.09269559      1.91165896     -2.92430849
  C     -3.13519125      1.79737037     -3.93872385
  H     -3.27609275      2.23427268     -4.93163887
  H     -3.26084472      0.71274742     -4.01948937
  H     -3.58532990      2.73574007     -0.75972846
  H     -3.55109962      1.02211625     -1.25113018
  C     -1.76049329      2.13084187     -3.35934415
  H     -1.39534720      3.11400995     -3.67364193
  H     -0.99704619      1.37875266     -3.56356647
  C      0.79162705      5.29765225     -0.79443015
  C      0.30687064      6.73307555     -0.95363474
  C     -1.05275602      6.68448454     -0.23949612
  H     -1.73665167      7.47921666     -0.55159667
  C     -1.58211286      5.29081422     -0.60393129
  H     -2.22810201      5.30972128     -1.48858162
  H     -2.10079790      4.79976210      0.22291788
  H     -0.91329721      6.76412905      0.84410982
  H      0.18338486      6.97926025     -2.01475279
  H      0.99838748      7.45690837     -0.51225716
  O     -0.41061530      4.49395152     -0.94447420
  H      1.50187841      4.95363607     -1.54585153
  H      1.21143845      5.12397297      0.20470127
 Mg     -0.38651487      2.37189932     -0.60675910
 Cl     -1.04181473      2.53255664      1.60223748
  C     -0.54104568     -0.76750179     -0.42581011
  C     -1.72066528     -0.83924578      0.29793835
  H     -1.77130278     -0.51131469      1.33381781
  C     -2.88724864     -1.36003257     -0.36360164
  C     -4.22037631     -1.54808939      0.31654537
  C     -4.31368989     -2.88427803      1.07561687
  H     -3.52574077     -2.96026944      1.83322992
  H     -5.28216081     -2.97827470      1.58047237
  H     -4.20275639     -3.73030928      0.38898016
  H     -4.37755129     -0.72211872      1.02189336
  H     -5.02907051     -1.49551294     -0.42193320
  C     -2.57600102     -1.69642929     -1.65760026
 Br     -3.77437249     -2.39428444     -2.96818324
  S     -0.90586310     -1.38550007     -2.03661162
  O      2.78216613     -1.63117163     -1.00532701
  C      2.79134169     -1.21042892     -2.39720110
  C      2.71866027     -2.51048990     -3.22433764
  H      3.46608282     -2.49799232     -4.02356334
  H      1.73658808     -2.63029810     -3.68856539
  C      2.98948130     -3.64089381     -2.19555180
  H      3.71360964     -4.37855119     -2.55341655
  H      2.06199463     -4.16742830     -1.95139586
  H      3.72327993     -0.66101766     -2.57509432
  H      1.95638475     -0.52505518     -2.53364861
  C      3.49625884     -2.89413198     -0.96311478
  H      4.57240371     -2.68184961     -1.02236473
  H      3.26467058     -3.36588322     -0.00835629
  C      2.06588406      0.80521468      2.83189653
  C      3.30947549      1.50430368      3.37648206
  C      3.91706660      2.13851202      2.11542583
  H      4.98002988      2.37631360      2.21952077
  C      3.66812059      1.06824341      1.05801852
  H      4.44741158      0.29612372      1.06755682
  H      3.53888317      1.45717875      0.04724585
  H      3.38218449      3.05827667      1.85323165
  H      4.00275151      0.77511070      3.81140292
  H      3.05789320      2.23841358      4.14744670
  O      2.40835877      0.44926033      1.44764867
  H      1.81588240     -0.11858557      3.35733836
  H      1.19236168      1.46108469      2.78927105
 Mg      1.40063865     -1.08783867      0.48535660
 Cl      1.62304651      2.08518548     -1.73973952
  C      1.51030150     -2.68686040      1.91166688
  C      0.59841568     -3.69441034      2.15741614
  H     -0.33956573     -3.75954890      1.60778838
  C      0.92769400     -4.66281490      3.17064945
  C      0.02096227     -5.80243322      3.56036121
  C     -1.16335543     -5.35379142      4.43479001
  H     -1.76870419     -4.59862301      3.92067081
  H     -1.81338393     -6.20290058      4.67737116
  H     -0.80953472     -4.91440174      5.37360622
  H     -0.36605869     -6.27615114      2.64792520
  H      0.59589078     -6.56881146      4.09147220
  C      2.14868490     -4.36843541      3.72038059
 Br      3.04477085     -5.32712932      5.10242109
  S      2.86386635     -2.94694775      3.00767611
84
S5C, -8660.2565 + 0.5892
  O      1.97205834      2.89868375     -0.88918685
  C      1.07725498      2.31467814      0.10738261
  C     -0.30352372      2.54408829     -0.48927198
  H     -0.62327711      3.57778516     -0.31439876
  H     -1.05436833      1.87428508     -0.06090354
  C     -0.06463639      2.28172682     -1.98849759
  H     -0.76239768      2.83009955     -2.62767544
  H     -0.16887699      1.21680610     -2.21049849
  H      1.27175016      2.83677182      1.04519197
  H      1.31648810      1.25063064      0.21017480
  C      1.39267203      2.72612615     -2.21907870
  H      1.47416169      3.69412883     -2.72179237
  H      1.98152091      1.97892616     -2.75677715
  C      4.34353748      5.79967779     -2.80604323
  C      4.30245935      7.32407989     -2.94943658
  C      4.04993351      7.80258604     -1.51028439
  H      3.62180141      8.80772348     -1.45942399
  C      3.09366859      6.73860745     -0.98703937
  H      2.06242864      6.91466754     -1.31758758
  H      3.11399767      6.59108382      0.09396377
  H      4.97808205      7.79293509     -0.92805123
  H      3.47596837      7.62971406     -3.60111612
  H      5.23031452      7.71433507     -3.37686041
  O      3.56437679      5.49918310     -1.59939653
  H      3.88592372      5.26691127     -3.64355823
  H      5.34968250      5.40655070     -2.64788540
 Mg      3.78098420      3.74995551     -0.50590838
 Cl      3.68884396      4.37452649      1.70232801
  C      2.91480553     -1.22507463     -0.15623818
  C      1.66595478     -1.65374318      0.25784442
  H      1.45697869     -1.89436457      1.29931143
  C      0.64218638     -1.79720668     -0.74444512
  C     -0.74629475     -2.30899810     -0.45433774
  C     -0.81237877     -3.84595802     -0.39884062
  H     -0.14040372     -4.24101803      0.37105295
  H     -1.82967986     -4.18436770     -0.16943652
  H     -0.51519321     -4.28143263     -1.35875535
  H     -1.08469039     -1.90064227      0.50729494
  H     -1.44631725     -1.94574373     -1.21541409
  C      1.14505440     -1.46191400     -1.97617992
 Br      0.22585531     -1.53699750     -3.64408367
  S      2.82058187     -0.98480558     -1.89196057
  O      6.39232520     -1.47899413     -0.19460506
  C      6.63671468     -0.84374329     -1.47687236
  C      6.61220895     -1.99194689     -2.49665530
  H      7.34259939     -1.82468876     -3.29325485
  H      5.62405611     -2.07112898     -2.95659844
  C      6.92710884     -3.26131102     -1.65360869
  H      7.81624019     -3.79094552     -2.00730740
  H      6.08743494     -3.96128365     -1.68520490
  H      7.61926662     -0.35779206     -1.42893779
  H      5.87670107     -0.07582176     -1.62374844
  C      7.13011644     -2.72886478     -0.22779976
  H      8.18423159     -2.50397013     -0.02033622
  H      6.72962392     -3.35802958      0.56753626
  C      4.64731893      0.93948709      3.19553940
  C      5.78371073      1.51680435      4.03090322
  C      6.67879029      2.15766937      2.95844082
  H      7.71196498      2.29763606      3.29018516
  C      6.58579134      1.16650511      1.79736836
  H      7.35304960      0.38703399      1.85265719
  H      6.60646970      1.63872963      0.81311915
  H      6.27125975      3.12839630      2.65969606
  H      6.31159007      0.71454645      4.55967022
  H      5.42010495      2.23806466      4.76841549
  O      5.28425673      0.51378290      1.94902418
  H      4.17457751      0.05901261      3.63786979
  H      3.89714452      1.69713272      2.95063176
 Mg      4.70516078     -1.25745511      1.03262712
 Cl      5.52528982      2.72370460     -1.58456953
  C      4.87177404     -2.76882878      2.53602486
  C      4.21557787     -3.98255734      2.61150463
  H      3.48591750     -4.28677287      1.86190289
  C      4.53227258     -4.84381380      3.71977527
  C      3.87975534     -6.18273114      3.95164629
  C      2.50429180     -6.06750332      4.63304366
  H      1.81933180     -5.45665471      4.03411259
  H      2.05014080     -7.05649458      4.76754600
  H      2.59658002     -5.59727016      5.61800822
  H      3.76151650     -6.69175017      2.98586433
  H      4.53536704     -6.81416086      4.56158216
  C      5.47257776     -4.24920028      4.52153823
 Br      6.22972691     -4.96745674      6.11418597
  S      5.94989868     -2.68331759      3.92224163
84
S6A, -8660.2583 + 0.5883
O      1.01718902      3.20118828      0.61036739
  C      1.40174965      4.16259103      1.64219660
  C      0.08519280      4.76688059      2.17505814
  H     -0.00725687      5.81414095      1.86903048
  H      0.03808589      4.73484784      3.26697218
  C     -1.01669065      3.91162165      1.51657131
  H     -1.94287103      4.46809693      1.34637805
  H     -1.25097645      3.03354576      2.12808116
  H      2.05122238      4.91466434      1.18220307
  H      1.97077814      3.60555530      2.38723299
  C     -0.35571789      3.46635934      0.21984719
  H     -0.36028770      4.25888412     -0.54093818
  H     -0.75531112      2.54500242     -0.20607618
  C      3.14798350      0.74417114     -2.46608652
  C      3.47279981      1.59521556     -3.68629138
  C      4.24045080      2.77319895     -3.06574866
  H      4.22759369      3.67072637     -3.69106100
  C      3.52253931      3.00151809     -1.73247423
  H      2.72408164      3.74750288     -1.80314445
  H      4.21202465      3.25884847     -0.92592538
  H      5.28380274      2.50313772     -2.87715315
  H      2.55153188      1.93738581     -4.17264507
  H      4.06299153      1.04020938     -4.42114813
  O      2.88400598      1.72338379     -1.40768110
  H      2.25355670      0.12680475     -2.56561094
  H      3.99281454      0.12430283     -2.15366150
 Mg      1.88791321      1.31163632      0.33773024
 Cl      3.29464762      1.18458384      2.18005451
  C      0.31833284     -0.06963705     -0.04127442
  C     -0.22399192     -1.02450349      0.79744011
  H      0.16244108     -1.19376771      1.80132028
  C     -1.33528246     -1.79256821      0.29989039
  C     -2.01743446     -2.88140691      1.08913919
  C     -1.24345118     -4.21170726      1.07001362
  H     -0.23023952     -4.08357359      1.46726963
  H     -1.75389520     -4.96872010      1.67722082
  H     -1.15559705     -4.59651665      0.04828379
  H     -2.13051521     -2.54626325      2.12893159
  H     -3.02886818     -3.04467092      0.70079482
  C     -1.64331628     -1.39897470     -0.97676677
 Br     -3.02385675     -2.08960220     -2.08848113
  S     -0.59646206     -0.12620309     -1.54244341
  O      8.98424963      0.09291869     -0.07198680
  C      9.77431937      0.68078080     -1.15235734
  C     11.05227096     -0.15221392     -1.20001783
  H     11.79069233      0.23258692     -0.48698237
  H     11.50663380     -0.14823322     -2.19500256
  C     10.55619255     -1.54165624     -0.76963332
  H     11.35471381     -2.18744287     -0.39288331
  H     10.06773973     -2.05264844     -1.60660536
  H      9.91987836      1.73569427     -0.91713257
  H      9.19852803      0.59945093     -2.08061134
  C      9.53057532     -1.20425699      0.31043088
  H      9.98994931     -1.09601469      1.29971451
  H      8.70018446     -1.91212238      0.36439858
  C      6.43402097     -0.26438953      3.27744529
  C      6.18179884      0.51126004      4.57965867
  C      6.39284591      1.98145554      4.17563929
  H      6.69061970      2.61614866      5.01590554
  C      7.48467590      1.87543201      3.12005973
  H      8.48150578      1.75519379      3.56482599
  H      7.50183787      2.68764870      2.39124800
  H      5.47973399      2.38488915      3.72813812
  H      6.90100566      0.21484111      5.35166650
  H      5.17420677      0.32573106      4.95970034
  O      7.15685966      0.65592670      2.39317360
  H      7.05539220     -1.15390767      3.41842608
  H      5.50986287     -0.53624992      2.76715092
 Mg      6.99999020      0.61605676      0.33655699
 Cl      7.00322043      2.82018822     -0.38195417
  C      5.90866291     -1.04743196     -0.42059890
  C      4.72253305     -1.66732876     -0.07866312
  H      4.12595144     -1.33283790      0.76783510
  C      4.28236712     -2.76619873     -0.89964819
  C      3.02352546     -3.55142578     -0.63264002
  C      3.18757552     -4.56570271      0.51357378
  H      3.47297754     -4.06486754      1.44572278
  H      2.24929946     -5.10396108      0.69216096
  H      3.96430970     -5.30140626      0.27718869
  H      2.21308810     -2.85431724     -0.38390358
  H      2.71902561     -4.07914527     -1.54248426
  C      5.18172291     -2.98638367     -1.91067165
 Br      5.07811771     -4.31464918     -3.27402814
  S      6.52352868     -1.87546173     -1.85062248
84
S6B, -8660.2579 + 0.5950
  O      1.08595785      2.61168473      0.30959570
  C      0.30990315      2.36660872      1.51008836
  C     -1.07472246      2.90167550      1.16941756
  H     -1.09328557      3.99347371      1.26503461
  H     -1.85474630      2.48767071      1.81519421
  C     -1.22179047      2.47582043     -0.30160952
  H     -1.93316935      3.09057005     -0.86066400
  H     -1.55896305      1.43519741     -0.36165413
  H      0.82393208      2.86904180      2.32883364
  H      0.28519102      1.28608723      1.70514480
  C      0.20890759      2.60295880     -0.85016263
  H      0.37678793      3.54243591     -1.38437261
  H      0.48902213      1.76742697     -1.49790594
  C      3.52728966      4.03958958     -2.53810638
  C      3.81292977      5.51906694     -2.82256394
  C      4.07375100      6.09494600     -1.42139293
  H      3.91554365      7.17598128     -1.36343342
  C      3.07894736      5.31815567     -0.56820427
  H      2.06719925      5.73954167     -0.63364399
  H      3.35894767      5.20900918      0.48114906
  H      5.09708581      5.87638364     -1.09804765
  H      2.94146200      6.00346202     -3.27845436
  H      4.66090340      5.64365418     -3.50188747
  O      3.06093393      3.98320907     -1.15433410
  H      2.74507255      3.61711382     -3.17554571
  H      4.42235995      3.41791110     -2.59995958
 Mg      3.24041560      2.33415889      0.17473319
 Cl      3.57867995      3.15042478      2.34281930
  C      2.93869676      0.15223621     -0.44280078
  C      1.82863536     -0.60382058     -0.09585633
  H      1.55695861     -0.75949886      0.94676815
  C      1.04294667     -1.18067997     -1.14713627
  C     -0.17418275     -2.04558676     -0.92599792
  C      0.15421050     -3.54816225     -0.86034309
  H      0.86129936     -3.76219116     -0.05223352
  H     -0.75478069     -4.13492696     -0.68542497
  H      0.60620018     -3.88951480     -1.79713682
  H     -0.65810337     -1.73938190      0.01022109
  H     -0.90073906     -1.87083340     -1.72820586
  C      1.58696896     -0.84673924     -2.36658514
 Br      0.92883219     -1.37567804     -4.07386606
  S      3.00743954      0.13640219     -2.22000639
  O      6.60087880     -0.98463042     -1.11668493
  C      7.88600330     -0.37907811     -1.42838818
  C      8.56338255     -1.34890992     -2.39572835
  H      9.10641828     -2.12697468     -1.84742870
  H      9.27060539     -0.84028849     -3.05772220
  C      7.36328808     -1.95437097     -3.13824553
  H      7.58899303     -2.91277885     -3.61485049
  H      7.00311347     -1.26387524     -3.90968822
  H      8.42951811     -0.24228360     -0.48914466
  H      7.70085304      0.60072070     -1.87764688
  C      6.33163609     -2.09807369     -2.02254412
  H      6.44723347     -3.02718955     -1.45827991
  H      5.29694998     -2.01009290     -2.36162307
  C      5.24869539     -0.07875957      3.40774499
  C      6.31934270      0.20141712      4.45043551
  C      6.87747714      1.55028649      3.96794993
  H      7.89585815      1.74383452      4.31855959
  C      6.80746384      1.44126918      2.43881794
  H      7.76000851      1.13263308      1.99508025
  H      6.45780661      2.35439866      1.95926344
  H      6.23385119      2.36713963      4.30976336
  H      7.08812929     -0.57982839      4.42315871
  H      5.90850100      0.24687217      5.46365960
  O      5.84463546      0.37650358      2.15696299
  H      4.99491179     -1.12989471      3.27492028
  H      4.34449240      0.51248602      3.58966401
 Mg      5.12944607     -0.35106565      0.30142005
 Cl      5.59734360      2.01894530     -0.65048631
  C      4.90010951     -2.39186477      1.03661700
  C      3.82670608     -3.20847658      1.32492289
  H      2.80549112     -2.89781075      1.11340380
  C      4.09216829     -4.49649155      1.91282933
  C      3.01403768     -5.47344294      2.30619089
  C      2.34313694     -5.11879467      3.64564027
  H      3.07377647     -5.13232057      4.46166064
  H      1.89987212     -4.11685818      3.61195138
  H      1.54767720     -5.83392266      3.88819844
  H      2.24951212     -5.49990678      1.51753643
  H      3.43260139     -6.48362709      2.36895067
  C      5.44151961     -4.66333817      2.08219335
 Br      6.31749993     -6.19056880      2.81875998
  S      6.34639654     -3.27887746      1.52935500
84
S6TS, -8660.2533 + 0.5956
  O      1.50584858      2.41715915     -1.35789134
  C      0.11272239      2.45912424     -0.93006993
  C     -0.67913511      2.74437010     -2.20412241
  H     -0.73883059      3.82367225     -2.38826483
  H     -1.69859208      2.35258112     -2.14682048
  C      0.17237014      2.05272800     -3.28090847
  H     -0.01197926      2.43869367     -4.28761813
  H     -0.01807544      0.97493793     -3.28453838
  H      0.02238367      3.23220228     -0.16289408
  H     -0.13339142      1.48451486     -0.50036464
  C      1.59832770      2.33591086     -2.81496955
  H      1.97426761      3.29857962     -3.17843554
  H      2.31603388      1.55192071     -3.05717330
  C      3.07727015      5.47249748     -1.11675733
  C      3.69803059      6.77545727     -0.56614946
  C      3.91629116      6.47866429      0.93133474
  H      3.83543187      7.37196464      1.55775994
  C      2.82519671      5.45718928      1.22416787
  H      1.84081191      5.93336923      1.33585569
  H      3.00666195      4.79874239      2.07271623
  H      4.90018418      6.02758075      1.09945415
  H      3.00578317      7.61420126     -0.69456258
  H      4.62819425      7.02941704     -1.08135095
  O      2.80882312      4.62513611      0.03648007
  H      2.13217396      5.65540948     -1.64113431
  H      3.75349001      4.91079488     -1.76300301
 Mg      3.10485411      2.49759955     -0.06538446
 Cl      2.85035141      2.16457340      2.21005830
  C      3.06246517     -0.62427924     -0.32521273
  C      1.85744875     -0.74629238      0.34878130
  H      1.77248470     -0.49943961      1.40456970
  C      0.71682831     -1.21914335     -0.38989361
  C     -0.63817213     -1.45671282      0.22991106
  C     -0.74643894     -2.83849438      0.90082343
  H      0.01201741     -2.95381884      1.68276822
  H     -1.73293099     -2.97372341      1.35949935
  H     -0.59748834     -3.63767672      0.16712423
  H     -0.82727716     -0.67910164      0.98164186
  H     -1.42215410     -1.36182415     -0.53029601
  C      1.07572782     -1.47206973     -1.69056227
 Br     -0.07161142     -2.10417537     -3.07730702
  S      2.75838600     -1.13491470     -1.98732144
  O      6.29854711     -1.38239519     -1.13867231
  C      7.10729386     -0.43899540     -1.90670726
  C      7.67031969     -1.24167343     -3.08552079
  H      8.66607703     -1.63149006     -2.84591107
  H      7.75502142     -0.63087829     -3.98880039
  C      6.66740234     -2.39748413     -3.22904643
  H      7.08623838     -3.26942106     -3.73986663
  H      5.77593274     -2.07112125     -3.77587607
  H      7.88633441     -0.04399469     -1.24792224
  H      6.45163273      0.37911367     -2.21227225
  C      6.31300826     -2.69400998     -1.77762139
  H      7.06415563     -3.31539359     -1.27809622
  H      5.32773890     -3.13995119     -1.63250191
  C      5.73338690      0.04930261      3.20572287
  C      6.71873386      0.99527996      3.88560238
  C      6.93980215      2.07072776      2.81121063
  H      7.86135610      2.64378693      2.95227162
  C      6.96700420      1.24664676      1.52729366
  H      7.96234904      0.82518931      1.33631273
  H      6.61595632      1.78457429      0.64481915
  H      6.09294554      2.76511670      2.79171454
  H      7.65766107      0.47775107      4.11501196
  H      6.31326812      1.39865840      4.81789798
  O      6.05120547      0.14046300      1.77307623
  H      5.83631060     -0.99775249      3.49414827
  H      4.69882159      0.38074996      3.32702026
 Mg      5.00994995     -1.11670070      0.49422439
 Cl      5.01695602      2.55439874     -1.39100245
  C      5.11073704     -3.00493874      1.50320358
  C      4.11363770     -3.92380375      1.76447091
  H      3.08042751     -3.74587083      1.46962879
  C      4.48568223     -5.13980798      2.43802493
  C      3.50241845     -6.21762155      2.81907183
  C      2.79784562     -5.93663249      4.15857509
  H      3.52541415     -5.88657256      4.97588736
  H      2.26215379     -4.98102872      4.12792315
  H      2.07382004     -6.72625234      4.39312179
  H      2.74799839     -6.30485839      2.02625777
  H      4.01213727     -7.18608895      2.87591936
  C      5.83138874     -5.13822752      2.69988779
 Br      6.82178443     -6.50730676      3.57977386
  S      6.60847251     -3.68510062      2.13091761
84
S6C, -8660.2566 + 0.5900
  O      1.98035896      3.04485896     -0.43301816
  C      1.19450771      2.31278221      0.55862405
  C     -0.24034423      2.60052222      0.14305125
  H     -0.54053479      3.59844058      0.48352079
  H     -0.94266872      1.86943325      0.55311842
  C     -0.15221744      2.53586131     -1.39317990
  H     -0.92129247      3.13552723     -1.88789053
  H     -0.25831215      1.50190700     -1.73012733
  H      1.48590603      2.70041867      1.53560481
  H      1.44181255      1.24775723      0.48177791
  C      1.26538085      3.04718773     -1.70815580
  H      1.28165067      4.07872424     -2.07184289
  H      1.80368532      2.39922949     -2.40411341
  C      4.25283381      6.17516370     -2.16216104
  C      4.34543081      7.70149245     -2.03394134
  C      4.18642450      7.94329907     -0.52372839
  H      3.82875824      8.94955059     -0.28732980
  C      3.18417551      6.86623847     -0.13330353
  H      2.15578392      7.14891044     -0.39140855
  H      3.23140603      6.54826936      0.90936865
  H      5.13391115      7.78184505      0.00238197
  H      3.52926565      8.18484262     -2.58251532
  H      5.28943699      8.08365378     -2.43220449
  O      3.56250030      5.71734198     -0.94989815
  H      3.67074255      5.84631496     -3.02751627
  H      5.22420351      5.67747480     -2.18231593
 Mg      3.83290808      3.83201204     -0.13284136
 Cl      3.95975214      4.17190487      2.13549387
  C      2.57195679     -1.31349845     -0.43238752
  C      1.37961003     -1.87719546     -0.01367273
  H      1.28077328     -2.35234200      0.96143157
  C      0.26366378     -1.83682640     -0.92210286
  C     -1.08047787     -2.45381392     -0.62917042
  C     -1.14289610     -3.94646052     -1.00132698
  H     -0.38226286     -4.51844899     -0.45846435
  H     -2.12533316     -4.36766518     -0.75791978
  H     -0.96599657     -4.08595624     -2.07304230
  H     -1.29898657     -2.33906103      0.44039919
  H     -1.86490366     -1.91358412     -1.17171278
  C      0.63382433     -1.21357871     -2.08666714
 Br     -0.46092038     -0.92835636     -3.62505839
  S      2.29846701     -0.69470450     -2.05379783
  O      6.01282925     -1.51710009     -0.81412239
  C      5.97853135     -0.85574967     -2.12074398
  C      7.30691870     -1.21827949     -2.77766433
  H      8.08998639     -0.51221396     -2.47795079
  H      7.23912904     -1.20580964     -3.86922291
  C      7.58766270     -2.61593493     -2.20305623
  H      8.64130575     -2.90415897     -2.26145990
  H      6.99660533     -3.37357714     -2.73024304
  H      5.83552504      0.21345837     -1.95067764
  H      5.12388750     -1.25638079     -2.67487736
  C      7.11113906     -2.47766768     -0.75948053
  H      7.89055470     -2.06182620     -0.11032140
  H      6.72879907     -3.39543561     -0.30924719
  C      4.59402330      0.39494792      3.02042469
  C      5.79665110      0.80972731      3.86104603
  C      6.68314914      1.52556035      2.82954438
  H      7.73596942      1.56429838      3.12504460
  C      6.48138204      0.68739975      1.56718219
  H      7.19532048     -0.14135035      1.50667766
  H      6.50520526      1.26761435      0.64252860
  H      6.32540034      2.54709402      2.66973987
  H      6.29852505     -0.07522515      4.26835642
  H      5.50405144      1.45829102      4.69167370
  O      5.14182744      0.11185243      1.69342826
  H      4.10021720     -0.51395928      3.37356545
  H      3.87018212      1.20861904      2.91947260
 Mg      4.45685207     -1.51980505      0.58328415
 Cl      5.43272749      2.90013632     -1.49121508
  C      4.81080905     -3.20612687      1.84999755
  C      4.24133136     -4.46434036      1.81439887
  H      3.47956076     -4.72731045      1.08131297
  C      4.69390493     -5.42964706      2.78090312
  C      4.14632790     -6.83023807      2.88794200
  C      2.84116811     -6.90177729      3.70076534
  H      3.00468239     -6.56124785      4.72891211
  H      2.06632521     -6.26597790      3.25769032
  H      2.45905639     -7.92902067      3.73759477
  H      3.96363947     -7.21841084      1.87720383
  H      4.89427306     -7.48715136      3.34629605
  C      5.65122584     -4.87037901      3.58761434
 Br      6.56991253     -5.72072376      5.02685552
  S      5.98100374     -3.21301320      3.16373314
84
S7A, -8660.2616 + 0.5918
  O      1.86503780      1.40569000     -0.70456712
  C      0.77188344      0.66481818     -1.31381089
  C      0.06073465      1.65619794     -2.23681596
  H     -0.71001010      2.21160446     -1.68923245
  H     -0.41757633      1.15689638     -3.08475064
  C      1.20761326      2.59132487     -2.64940249
  H      0.86418997      3.56474146     -3.01211148
  H      1.82479132      2.12230194     -3.42261058
  H      0.13907844      0.27685049     -0.51146660
  H      1.19869589     -0.17156366     -1.87745208
  C      2.00258994      2.70195311     -1.35263131
  H      1.59843497      3.46383258     -0.67708476
  H      3.06641565      2.89050561     -1.51186864
  C      2.01461451     -1.15584642      1.99426515
  C      1.54032132     -2.58348573      2.27423272
  C      2.33997926     -3.41191804      1.25521079
  H      1.88062257     -4.38056123      1.03671569
  C      2.35808420     -2.49449210      0.03736474
  H      1.44498540     -2.58825017     -0.56349300
  H      3.23281094     -2.61685067     -0.60288297
  H      3.36195796     -3.58184470      1.60915150
  H      0.46450930     -2.67681044      2.08503588
  H      1.72826689     -2.87919405      3.31032527
  O      2.39778807     -1.14450136      0.58411114
  H      1.24264169     -0.39493044      2.13649403
  H      2.89486292     -0.88475558      2.58339608
 Mg      3.69429000      0.35771955     -0.11674469
 Cl      4.25704724      0.07051456     -2.39920924
  C      4.40399215      1.74222072      1.37053350
  C      5.11920956      1.48023267      2.52556958
  H      5.45681144      0.47490719      2.76976392
  C      5.41459492      2.58750150      3.39885755
  C      6.15788639      2.44475658      4.70316450
  C      5.31274841      1.78374537      5.80636655
  H      4.97908149      0.78476203      5.50322343
  H      5.89285540      1.67999588      6.73079609
  H      4.42190361      2.38197559      6.02762266
  H      7.06124876      1.84205754      4.53751289
  H      6.49794403      3.42756736      5.04643930
  C      4.89919968      3.74525798      2.87555625
 Br      5.01130829      5.49337626      3.62661606
  S      4.07158452      3.47026316      1.36660055
  O      8.01768074     -1.60632035     -1.74916863
  C      7.04175222     -2.42037665     -2.48165271
  C      7.75284508     -2.79337698     -3.77819115
  H      7.62256617     -2.00384008     -4.52742122
  H      7.37118848     -3.72766456     -4.20033349
  C      9.22245573     -2.88727365     -3.33790815
  H      9.93031907     -2.79218423     -4.16647015
  H      9.41335812     -3.84242923     -2.83556015
  H      6.14082683     -1.81717241     -2.60474916
  H      6.81359949     -3.29816200     -1.86785772
  C      9.34292013     -1.73238422     -2.34623841
  H      9.57694001     -0.78495635     -2.84602150
  H     10.06066774     -1.90260329     -1.54040562
  C      8.25520452      2.21289635      0.55776887
  C      8.30231875      3.50209068     -0.25864038
  C      7.27352437      3.23015265     -1.36619056
  H      7.40315257      3.86959955     -2.24445788
  C      7.51871019      1.76064089     -1.68836857
  H      8.35448258      1.62885901     -2.38691724
  H      6.63929625      1.22918969     -2.05673750
  H      6.25802350      3.36775451     -0.97974323
  H      9.30081757      3.65589920     -0.68486083
  H      8.05220243      4.37278561      0.35385476
  O      7.90782400      1.16261363     -0.41066672
  H      9.20521899      1.93342151      1.01736428
  H      7.46474608      2.23543917      1.31238018
 Mg      7.73206715     -0.80781937      0.13108462
 Cl      5.56238056     -1.53898064      0.66880213
  C      9.34178974     -1.30287227      1.41392191
  C      9.35751912     -2.12666082      2.52171317
  H      8.45791064     -2.62632929      2.87757123
  C     10.61623283     -2.31025035      3.19497961
  C     10.78268327     -3.15725640      4.43106153
  C     10.27761767     -2.46148729      5.70746431
  H      9.21788947     -2.19614265      5.62093529
  H     10.39457285     -3.11627136      6.57924947
  H     10.83776229     -1.53916435      5.89625385
  H     10.23202940     -4.09757734      4.29230798
  H     11.83646713     -3.42749623      4.55938536
  C     11.59651846     -1.58983445      2.56246452
 Br     13.43778205     -1.49784466      3.03278048
  S     10.98332793     -0.71358437      1.18639050
84
S7B, -8660.2619 + 0.5932
  O      2.04307120      1.41343459     -0.86440466
  C      0.98679160      0.68334805     -1.54749257
  C      0.30967402      1.70033466     -2.46512450
  H     -0.47039343      2.25156215     -1.92650261
  H     -0.14878848      1.22519803     -3.33755607
  C      1.47828347      2.63006221     -2.82479200
  H      1.15778359      3.61456410     -3.17809590
  H      2.11022697      2.16794825     -3.59023219
  H      0.32660689      0.26110326     -0.78623771
  H      1.44975263     -0.12574519     -2.12245204
  C      2.23904514      2.70807855     -1.50386772
  H      1.83979332      3.47729526     -0.83423598
  H      3.31208321      2.86677866     -1.63224540
  C      2.02874022     -1.00886542      1.94625941
  C      1.45146354     -2.38566431      2.27550046
  C      2.22815508     -3.30947011      1.32338047
  H      1.72177896     -4.26176386      1.13942010
  C      2.32987482     -2.45786596      0.06236743
  H      1.42892990     -2.53379343     -0.55884302
  H      3.21341472     -2.65958312     -0.54505993
  H      3.22891849     -3.51546772      1.71661586
  H      0.37857723     -2.41854243      2.05213642
  H      1.58679069     -2.64251496      3.32991852
  O      2.42842169     -1.08556584      0.54215565
  H      1.31372116     -0.18793038      2.04335639
  H      2.91924390     -0.77708314      2.53696269
 Mg      3.81341603      0.31988082     -0.18992968
 Cl      4.41862713     -0.04655458     -2.45221169
  C      4.52393154      1.70609491      1.29775703
  C      5.22644480      1.43817833      2.45936188
  H      5.55632942      0.43079746      2.70545983
  C      5.51874615      2.54183911      3.33787935
  C      6.24823777      2.39210596      4.64918476
  C      5.38697013      1.73866230      5.74421953
  H      5.04512764      0.74389474      5.43648033
  H      5.95816041      1.62724929      6.67330185
  H      4.50050654      2.34563600      5.95899172
  H      7.14757103      1.78099944      4.49194563
  H      6.59376002      3.37200590      4.99545215
  C      5.01477362      3.70362456      2.81265429
 Br      5.12835147      5.44884939      3.56948619
  S      4.20089497      3.43597334      1.29461385
  O      8.06694629     -1.84429640     -1.73330906
  C      7.07889264     -2.66193421     -2.44612545
  C      7.77559794     -3.05592205     -3.74396569
  H      7.64439181     -2.27428031     -4.50115868
  H      7.38290122     -3.99204341     -4.15148348
  C      9.24808785     -3.15607068     -3.31563433
  H      9.94910629     -3.07605468     -4.15154429
  H      9.43634666     -4.10646502     -2.80335441
  H      6.18144336     -2.05407650     -2.56997674
  H      6.85201432     -3.53076940     -1.81898624
  C      9.38634332     -1.99014815     -2.33900264
  H      9.62524880     -1.05124440     -2.85227054
  H     10.10920204     -2.15755851     -1.53709435
  C      8.40978019      2.00224626      0.54800906
  C      8.48477858      3.29420539     -0.26364584
  C      7.47210397      3.03978892     -1.38973194
  H      7.62574874      3.68036718     -2.26338916
  C      7.70637067      1.56900315     -1.71187564
  H      8.56240786      1.43133180     -2.38466550
  H      6.83198321      1.05049230     -2.10920518
  H      6.45140138      3.18796312     -1.02147569
  H      9.49179423      3.43800935     -0.67265292
  H      8.23508407      4.16556303      0.34784779
  O      8.04643793      0.96107088     -0.42571894
  H      9.35282013      1.70500972      1.01091293
  H      7.61552571      2.03600857      1.29807213
 Mg      7.79425583     -1.00008505      0.12797773
 Cl      5.58812831     -1.62174556      0.66495790
  C      9.37339625     -1.52178333      1.43937574
  C      9.34714550     -2.26779820      2.60106159
  H      8.42259927     -2.68976403      2.99179106
  C     10.59634980     -2.47686911      3.28345495
  C     10.72504406     -3.23027773      4.58313201
  C     10.46098763     -2.34196622      5.81265708
  H      9.46078009     -1.89637226      5.76821975
  H     10.53441220     -2.92441186      6.73882086
  H     11.18900792     -1.52542349      5.86386767
  H     10.01313332     -4.06575077      4.58111950
  H     11.72623456     -3.66914823      4.66295510
  C     11.61352302     -1.86050432      2.60110671
 Br     13.45725942     -1.84195948      3.06915202
  S     11.04518743     -1.04633619      1.17004897
84
S7TS, -8660.2591 + 0.5946
O      2.60683405      0.06811317      0.66272050
  C      2.14130058      0.00732199      2.04018195
  C      0.98022047      1.01851234      2.13871941
  H      1.28946309      1.88627726      2.72788681
  H      0.09967904      0.58376410      2.61982728
  C      0.71326620      1.43219674      0.67592440
  H      0.33215012      2.45361917      0.59066170
  H     -0.00773420      0.75705301      0.20147129
  H      2.97446021      0.26013872      2.70253753
  H      1.83928226     -1.02725397      2.22086563
  C      2.08388662      1.27556586      0.03162639
  H      2.75588062      2.10760669      0.26144607
  H      2.08046182      1.09102287     -1.04310186
  C      3.20348758     -4.11972821      0.79122966
  C      2.00064070     -5.05357290      0.69929259
  C      1.28103008     -4.53352196     -0.55467143
  H      0.22822179     -4.82621593     -0.60350431
  C      1.45354178     -3.02157229     -0.42592882
  H      0.66566757     -2.56971991      0.18859898
  H      1.52420973     -2.49506682     -1.37956887
  H      1.77910936     -4.89598318     -1.46085881
  H      1.36096717     -4.94593770      1.58311205
  H      2.30143105     -6.10233086      0.62234101
  O      2.72319429     -2.83883994      0.27496269
  H      3.57562249     -3.94974330      1.80281783
  H      4.03501657     -4.45404324      0.16352922
 Mg      3.95329611     -1.19554684     -0.20016193
 Cl      3.64092476     -1.02410728     -2.47189940
  C      5.92687023      1.55266510      0.21235661
  C      5.61982191      2.22471760      1.38616956
  H      5.86042199      1.80606090      2.36331737
  C      5.03491383      3.53696693      1.27698333
  C      4.71283252      4.41572079      2.46056463
  C      3.44252657      4.00050473      3.22194944
  H      3.52506911      2.97400119      3.59887150
  H      3.26807111      4.65887254      4.08102396
  H      2.56206252      4.05641806      2.57116553
  H      5.56316982      4.39241038      3.15523923
  H      4.60890529      5.45503925      2.13083772
  C      4.86962828      3.86115924     -0.04836142
 Br      4.10087319      5.45963687     -0.74581143
  S      5.43148767      2.59769900     -1.10912465
  O      7.96872637     -0.92907717     -1.61276227
  C      7.30926901     -0.79746035     -2.90322706
  C      7.11676907     -2.23278944     -3.43930902
  H      7.66376494     -2.36779591     -4.37826627
  H      6.06049288     -2.43781992     -3.62796267
  C      7.69151119     -3.13932582     -2.32574979
  H      8.19989058     -4.02459314     -2.71990019
  H      6.89953239     -3.46623936     -1.64554164
  H      7.95076750     -0.19473955     -3.55710603
  H      6.36672818     -0.27330921     -2.73838457
  C      8.64338461     -2.21153122     -1.58114008
  H      9.60993767     -2.11131112     -2.09415614
  H      8.81397046     -2.45821621     -0.53251408
  C      9.03402282      3.00810582     -0.00086316
  C     10.43368811      3.51470799     -0.33992989
  C     10.65797121      2.93708802     -1.74641543
  H     11.71490257      2.85424966     -2.01621661
  C      9.97975122      1.56794279     -1.65107933
  H     10.66529827      0.79451070     -1.28767256
  H      9.53406578      1.23814560     -2.59292298
  H     10.16130282      3.55910509     -2.50026825
  H     11.16587950      3.10610290      0.36457809
  H     10.49559192      4.60658099     -0.30838326
  O      8.91541242      1.72604532     -0.67871405
  H      8.87867218      2.83640164      1.06607414
  H      8.24711061      3.66867922     -0.37925536
 Mg      7.61102580      0.15865640      0.15028652
 Cl      5.85052717     -1.97174845      0.86859633
  C      9.00724972     -0.51633331      1.64074712
  C      8.92994556     -1.47256942      2.63475310
  H      8.02030553     -2.04517404      2.80299282
  C     10.10011558     -1.69927672      3.44053420
  C     10.15638259     -2.68563643      4.57888252
  C      9.64532726     -2.09540745      5.90548031
  H      8.60953425     -1.75071533      5.80826995
  H      9.68297288     -2.84217537      6.70799717
  H     10.25603965     -1.23774310      6.20738917
  H      9.55267070     -3.56486748      4.31834808
  H     11.18473891     -3.03971425      4.71403414
  C     11.11521872     -0.86995744      3.03880445
 Br     12.86924852     -0.77490274      3.78295352
  S     10.63807793      0.15138963      1.71310311
84
S7C, -8660.2551 + 0.5875
  O      2.20676632     -0.24631773      0.46869026
  C      0.89346399      0.15761250     -0.04648368
  C      0.77919277      1.65627556      0.24857132
  H      0.26160564      1.82322614      1.20018671
  H      0.22271605      2.17986021     -0.53375672
  C      2.24538677      2.10627096      0.35024483
  H      2.37610920      3.03048293      0.91802406
  H      2.68204789      2.25890602     -0.64237670
  H      0.13501213     -0.44688255      0.45953439
  H      0.88379616     -0.07191813     -1.11491505
  C      2.90270539      0.91606577      1.03334387
  H      2.73334419      0.91521515      2.11621866
  H      3.96889356      0.79888459      0.83541707
  C      2.68613642     -3.86563715      2.21559824
  C      2.29917950     -5.34308095      2.36504466
  C      2.09228078     -5.80311075      0.91201362
  H      1.44822935     -6.68325359      0.82985749
  C      1.46995165     -4.56841242      0.27536551
  H      0.40367364     -4.47609116      0.51591045
  H      1.60975519     -4.47254938     -0.80223547
  H      3.05149886     -6.02994913      0.43385057
  H      1.36628260     -5.44392993      2.93100081
  H      3.07320715     -5.91140488      2.88796057
  O      2.17798845     -3.45451491      0.90037654
  H      2.23072010     -3.21738119      2.96945786
  H      3.76608929     -3.70365977      2.20231614
 Mg      3.09706607     -1.96199101     -0.19094567
 Cl      2.42516699     -2.27558437     -2.35898848
  C      6.76688622      2.13364010      0.40664451
  C      6.49635770      2.51755181      1.70645009
  H      6.87724271      1.95595306      2.55832016
  C      5.70418601      3.70522209      1.90350674
  C      5.33911360      4.24403962      3.26374252
  C      4.23550217      3.43482258      3.96744780
  H      4.52207782      2.38210121      4.07144135
  H      4.03982656      3.83255184      4.97009554
  H      3.29782891      3.47557020      3.40086035
  H      6.23820685      4.23847626      3.89420558
  H      5.02316530      5.28895681      3.17663733
  C      5.35665401      4.24097357      0.69015551
 Br      4.30536011      5.80556797      0.38431538
  S      5.99159673      3.31077741     -0.64335098
  O      7.69697516     -0.31586978     -1.94976252
  C      6.37930102     -0.20373363     -2.57927908
  C      6.23936807     -1.43577884     -3.47431722
  H      6.59228175     -1.21872892     -4.48948993
  H      5.19950174     -1.76981015     -3.53102126
  C      7.15815805     -2.46123547     -2.78957210
  H      7.49798377     -3.25042442     -3.46724354
  H      6.64806195     -2.92269281     -1.93884567
  H      6.34762506      0.74497044     -3.12294164
  H      5.63764008     -0.18954586     -1.77820144
  C      8.31225307     -1.59631323     -2.29682832
  H      9.05607372     -1.41044862     -3.08118307
  H      8.80904798     -1.96939946     -1.39895942
  C     10.47055166      2.66424332     -0.06483327
  C     11.02595493      3.79502786     -0.92941869
  C      9.96792517      3.91465084     -2.03824527
  H     10.34148523      4.40296247     -2.94313753
  C      9.59503104      2.45417549     -2.27929114
  H     10.28501967      1.96044907     -2.97434189
  H      8.57106156      2.31211624     -2.63282585
  H      9.09415967      4.46913797     -1.67838087
  H     11.99750075      3.51462669     -1.35253984
  H     11.15723106      4.71882335     -0.35885800
  O      9.71996800      1.80827859     -0.98384997
  H     11.23150995      2.04571789      0.41492187
  H      9.77113772      3.03219821      0.69392109
 Mg      8.17850404      0.61076783     -0.15130326
 Cl      5.25835851     -1.94108638      0.56477010
  C      9.22335586     -0.70854135      1.15790323
  C      8.74662766     -1.48376425      2.19679027
  H      7.68259146     -1.55450994      2.41466432
  C      9.70887262     -2.21952347      2.97295372
  C      9.34172594     -3.07675789      4.15738443
  C      9.05239302     -2.24941475      5.42309192
  H      8.23918933     -1.53613538      5.24771840
  H      8.76239125     -2.89815364      6.25866133
  H      9.93697951     -1.67830954      5.72516130
  H      8.45174908     -3.66916358      3.90536059
  H     10.14591787     -3.79065272      4.36656750
  C     10.97343748     -1.98742633      2.49635222
 Br     12.60001797     -2.71251370      3.17175610
  S     10.97310182     -0.90354354      1.13293265
84
S8A, -8660.2534 + 0.5843
O      1.80961067      2.41627969     -0.55947148
  C      1.34630377      3.59428226     -1.28979130
  C      1.57806086      4.77498304     -0.34166200
  H      0.68034845      4.96424906      0.25752189
  H      1.82332949      5.69239406     -0.88454697
  C      2.72231874      4.27535159      0.55513751
  H      2.77746901      4.80036253      1.51327237
  H      3.69075053      4.37655983      0.05242836
  H      0.29547942      3.44030890     -1.54920593
  H      1.94366679      3.66197317     -2.20396792
  C      2.37397173      2.80225093      0.72657652
  H      1.61082061      2.65301014      1.50077025
  H      3.23385241      2.15907189      0.91842991
  C      3.14290833     -1.45382987      0.17093211
  C      3.01622680     -2.60895651      1.18244586
  C      1.57542363     -2.48180153      1.71484903
  H      1.46273811     -2.86808578      2.73223263
  C      1.32977428     -0.98125674      1.63660704
  H      1.80236979     -0.44489124      2.46970355
  H      0.28332603     -0.68554415      1.54854090
  H      0.86635014     -3.00878702      1.06679578
  H      3.74143043     -2.48530322      1.99325803
  H      3.20537288     -3.57968001      0.71564045
  O      1.98602056     -0.58788172      0.40099074
  H      4.04478556     -0.85392912      0.32319722
  H      3.08715622     -1.77242792     -0.87273583
 Mg      1.10876668      0.54433208     -1.09541453
 Cl     -1.12351499      0.57822567     -0.55332365
  C      2.01821043      0.06504851     -2.95868927
  C      1.55776598     -0.67663424     -4.02824885
  H      0.58929601     -1.17340411     -4.00860282
  C      2.39579884     -0.75552554     -5.19577056
  C      2.03939212     -1.54636177     -6.42877860
  C      2.38587938     -3.04142831     -6.30325405
  H      1.86454251     -3.49587950     -5.45316885
  H      2.09781364     -3.58701685     -7.20951639
  H      3.46171771     -3.18026796     -6.14844516
  H      0.96288148     -1.44066376     -6.61617073
  H      2.55274283     -1.12636749     -7.30138600
  C      3.54671545     -0.03854458     -4.99466954
 Br      4.98965020      0.17275770     -6.22231033
  S      3.58687403      0.71505037     -3.42306323
  O      7.60688672     -0.94381151     -0.61944586
  C      7.00236251     -0.26031249     -1.77334112
  C      7.31527179     -1.15021014     -2.97632955
  H      8.25468851     -0.84328241     -3.44972378
  H      6.52433185     -1.09966991     -3.72835685
  C      7.47108783     -2.54301952     -2.34393637
  H      8.04341668     -3.23821451     -2.96474026
  H      6.49104381     -2.99024421     -2.14213866
  H      7.43501721      0.74070741     -1.83455739
  H      5.93107980     -0.16855888     -1.58393596
  C      8.18152417     -2.21693734     -1.03703861
  H      9.25974614     -2.07764748     -1.18340454
  H      8.01405127     -2.93627617     -0.23275048
  C      9.99792290      0.31852387      2.85104838
  C     10.61502493      1.66371536      3.26947533
  C      9.74041959      2.70551930      2.54945095
  H     10.26136672      3.65048173      2.36976900
  C      9.37867220      1.98327927      1.25949064
  H     10.19766057      2.00243661      0.52886662
  H      8.45287584      2.32748791      0.79498454
  H      8.82792071      2.91543066      3.11831805
  H     11.65207019      1.73450120      2.92404878
  H     10.61477141      1.78717096      4.35590194
  O      9.16572699      0.60563854      1.67916364
  H     10.74435115     -0.42705120      2.56357246
  H      9.34293903     -0.11537635      3.60971374
 Mg      7.36671545     -0.37908336      1.34926215
 Cl      5.83387985      1.34900175      1.24011569
  C      7.25050375     -2.03136102      2.66840312
  C      6.35348713     -2.22991686      3.70110432
  H      5.56546995     -1.51118740      3.92139301
  C      6.49655806     -3.42976828      4.48351126
  C      5.61523849     -3.77377590      5.65789189
  C      5.99506693     -3.00775460      6.93781527
  H      5.94190496     -1.92459665      6.78022811
  H      5.31890212     -3.26543894      7.76130969
  H      7.01714605     -3.25004465      7.24834407
  H      4.57242331     -3.54712773      5.39805721
  H      5.66129201     -4.85099611      5.85125186
  C      7.55593063     -4.16686280      4.02034563
 Br      8.18552945     -5.82624891      4.70286183
  S      8.34427181     -3.40531367      2.66620110
84
S8B, -8660.2683 + 0.5913
  O      1.81850586      2.76415476      0.09045592
  C      0.41950631      3.05239100     -0.19712208
  C      0.06248008      4.18125052      0.76455647
  H     -0.19043502      3.77594071      1.75093779
  H     -0.78539658      4.77355852      0.40892823
  C      1.37479284      4.97985354      0.82443306
  H      1.46144740      5.60373922      1.71843958
  H      1.46633362      5.62849330     -0.05370294
  H     -0.13735303      2.12510524     -0.05449129
  H      0.33966163      3.36626811     -1.24478305
  C      2.44186808      3.88277489      0.78880391
  H      2.72264688      3.52954196      1.78526674
  H      3.34463813      4.16824107      0.24215276
  C      3.85031452     -3.83585362      1.80777694
  C      2.82741074     -4.24829597      2.86396145
  C      1.75825867     -3.15687898      2.71732436
  H      1.12610286     -3.04708150      3.60363169
  C      2.59285556     -1.90680577      2.45251948
  H      2.92395535     -1.42364273      3.37870077
  H      2.09701376     -1.18022360      1.81025500
  H      1.10961454     -3.36182730      1.85818158
  H      3.28325820     -4.21425156      3.86003518
  H      2.44492956     -5.25961687      2.69638082
  O      3.78235342     -2.38555342      1.74776199
  H      4.87666159     -4.11043599      2.06070708
  H      3.59079289     -4.23329167      0.81832097
 Mg      2.81961424      1.10452023     -0.62046320
 Cl      1.21365609     -0.56336247     -0.67526302
  C      3.91692309      1.61110018     -2.37392681
  C      3.86843216      1.02637145     -3.62527763
  H      3.22438244      0.17297650     -3.83294936
  C      4.68217245      1.60413957     -4.66220406
  C      4.75308667      1.05994620     -6.06649640
  C      5.68432281     -0.15936705     -6.18914476
  H      5.36053044     -0.96838798     -5.52343657
  H      5.69102792     -0.54678269     -7.21480211
  H      6.71198639      0.10702520     -5.91876405
  H      3.74250567      0.77434111     -6.38680897
  H      5.09033059      1.84336254     -6.75388072
  C      5.38076354      2.67508561     -4.16704474
 Br      6.60655514      3.77672973     -5.11988862
  S      5.03426771      2.96327607     -2.48273768
  O      5.66678925     -2.31957010     -0.46496435
  C      4.63600271     -2.30634865     -1.50811434
  C      5.06265806     -3.37881774     -2.51664745
  H      5.63013325     -2.92757968     -3.33857069
  H      4.20084354     -3.89434509     -2.94900669
  C      5.96828144     -4.30695413     -1.69038368
  H      6.67329455     -4.87766963     -2.30151732
  H      5.37085323     -5.01665016     -1.10641391
  H      4.59896112     -1.30425784     -1.94331438
  H      3.67957662     -2.51927956     -1.02471425
  C      6.67433549     -3.32414178     -0.76256449
  H      7.52456108     -2.83493240     -1.25418278
  H      7.00843983     -3.74846500      0.18690634
  C      8.02457878      0.71662858      1.52071781
  C      9.05597680      1.40165977      0.63422282
  C      8.26452912      1.60949892     -0.66694673
  H      8.90125223      1.72308435     -1.54883820
  C      7.39229949      0.35235465     -0.74867264
  H      7.85330950     -0.43396684     -1.35545196
  H      6.38704825      0.55933994     -1.12308860
  H      7.63247827      2.50031978     -0.59529863
  H      9.91725552      0.74288733      0.47200414
  H      9.41919600      2.33792932      1.06847609
  O      7.29338230     -0.16006115      0.61537426
  H      8.43777759      0.08876195      2.30999940
  H      7.32105409      1.43842109      1.95391119
 Mg      5.60966682     -1.28361792      1.35783192
 Cl      4.31717058      0.82050511      1.32326037
  C      6.66161229     -2.22132674      2.97990167
  C      6.21542758     -2.54069206      4.24780014
  H      5.20039520     -2.31484347      4.57411235
  C      7.13756164     -3.19044515      5.14201862
  C      6.79974446     -3.56621646      6.56230511
  C      6.88313625     -2.37544158      7.53404224
  H      6.20755553     -1.56870882      7.22804270
  H      6.61031535     -2.68136279      8.55099880
  H      7.89901064     -1.96697879      7.56159961
  H      5.78254785     -3.98025350      6.58751000
  H      7.46958142     -4.36223603      6.90501201
  C      8.34264042     -3.37496819      4.51582912
 Br      9.90297038     -4.18122467      5.25258402
  S      8.33378226     -2.76246493      2.88370867
84
S8TS, -8660.2631 + 0.5979
  O     -2.35052861      3.72072488      0.08171067
  C     -3.53048832      4.51897471     -0.24144211
  C     -3.23581567      5.88957003      0.35815008
  H     -3.50010672      5.90712605      1.42181787
  H     -3.79122721      6.68628952     -0.14503727
  C     -1.71445457      6.00741247      0.17292785
  H     -1.25157719      6.73084858      0.85019982
  H     -1.47773493      6.30372374     -0.85527605
  H     -4.39491459      4.00195228      0.17527642
  H     -3.62610820      4.55893640     -1.33236730
  C     -1.23130167      4.58073774      0.44335894
  H     -1.00730371      4.40639742      1.50056914
  H     -0.37216291      4.28511047     -0.16458187
  C     -0.66929376     -3.36531563      0.35321383
  C     -1.70679924     -4.14289734      1.15998601
  C     -2.99007805     -3.34353245      0.89406394
  H     -3.76503840     -3.50084026      1.64948221
  C     -2.47892849     -1.90658530      0.89569111
  H     -2.42412468     -1.48662241      1.90356270
  H     -3.06050095     -1.23103261      0.26627491
  H     -3.41051394     -3.60410976     -0.08430664
  H     -1.44990205     -4.11613181      2.22491276
  H     -1.77227653     -5.19015490      0.84967744
  O     -1.11908630     -1.98171226      0.36047966
  H      0.32900000     -3.39288041      0.79235999
  H     -0.62929883     -3.70422680     -0.68991178
 Mg     -2.31513339      1.65916155      0.11507155
 Cl     -4.55166255      1.12392820      0.03181075
  C     -1.04939906      0.93253226     -1.52464362
  C     -1.85429945      0.38039660     -2.51327479
  H     -2.66197114     -0.30807533     -2.27154495
  C     -1.63315338      0.77973160     -3.87492147
  C     -2.42616761      0.25383142     -5.04520556
  C     -1.88238352     -1.07176902     -5.60640433
  H     -1.88037182     -1.85450317     -4.83861610
  H     -2.50089946     -1.42121288     -6.44086307
  H     -0.85667892     -0.95194097     -5.97237452
  H     -3.46524400      0.10950112     -4.72420376
  H     -2.44619964      1.00356308     -5.84401433
  C     -0.60512786      1.68992722     -3.92602177
 Br      0.11925506      2.49349273     -5.49272185
  S      0.04777514      2.04041405     -2.35407109
  O      1.41791598     -1.46182775     -1.26486869
  C      0.88259574     -1.63764167     -2.61323977
  C      1.80755411     -2.64195998     -3.30553237
  H      2.61866431     -2.12316370     -3.82965949
  H      1.27214182     -3.25200390     -4.03898890
  C      2.36726910     -3.45227872     -2.12916668
  H      3.31082887     -3.95598671     -2.35861935
  H      1.64751455     -4.21128577     -1.80096443
  H      0.85323007     -0.66290577     -3.10056201
  H     -0.13944824     -2.01306623     -2.51663229
  C      2.53362699     -2.37825426     -1.06226201
  H      3.46943147     -1.82208335     -1.19920478
  H      2.48646540     -2.73401047     -0.03425973
  C      2.13257690      2.08973802      1.40917673
  C      3.58875928      2.53861226      1.27785947
  C      3.82828636      2.47425772     -0.23722624
  H      4.88596815      2.39553502     -0.50658084
  C      3.04291925      1.22500962     -0.61616909
  H      3.62380191      0.31939763     -0.40599336
  H      2.69525510      1.20485014     -1.64962105
  H      3.41106112      3.35547689     -0.73924483
  H      4.24727742      1.83393896      1.79674531
  H      3.75048332      3.53446117      1.70097421
  O      1.86983844      1.24545510      0.24006325
  H      1.93369919      1.49976886      2.30403248
  H      1.43073053      2.92714769      1.36678082
 Mg      0.42173758     -0.40248368      0.41281655
 Cl     -1.04770208      1.08342408      2.01444761
  C      1.50659050     -1.34611791      2.07260643
  C      0.94048728     -1.85069520      3.22739238
  H     -0.13997592     -1.93001944      3.34230051
  C      1.81656508     -2.24600647      4.30034297
  C      1.32833961     -2.77050259      5.62667361
  C      0.84477594     -1.64984979      6.56539462
  H      0.03499394     -1.07359209      6.10462835
  H      0.47473536     -2.06354780      7.51114840
  H      1.66109211     -0.95566118      6.79182679
  H      0.50246975     -3.47290352      5.45070737
  H      2.12410044     -3.33979466      6.11980997
  C      3.12048839     -2.02702822      3.94204896
 Br      4.67585591     -2.36751774      4.99433185
  S      3.25056108     -1.35746937      2.33714989
84
S8THF, -8660.2635 + 0.5886
  O      3.47126358      2.70612344      1.11489138
  C      2.47388917      2.07214758      0.25713940
  C      1.69148618      3.23743398     -0.33388867
  H      0.93270246      3.58668603      0.37572640
  H      1.19237489      2.96452604     -1.26823662
  C      2.78682828      4.29748040     -0.52993700
  H      2.39264475      5.31697621     -0.56747288
  H      3.33561689      4.10865761     -1.45836627
  H      1.89054399      1.40010848      0.88881693
  H      2.99724435      1.48966102     -0.50794576
  C      3.69847233      4.08751529      0.68519395
  H      3.44464829      4.73031811      1.53243584
  H      4.76086941      4.19619185      0.44873553
  C      3.58242883     -4.14432204      1.33116862
  C      2.56519882     -3.71912148      2.38307847
  C      1.47548028     -3.04578379      1.53211677
  H      0.89191537     -2.32090629      2.10489199
  C      2.27410788     -2.35836813      0.41956815
  H      2.50704319     -1.32063220      0.66174715
  H      1.79397644     -2.41318855     -0.56142954
  H      0.79169109     -3.79352730      1.11404821
  H      3.00843924     -2.98933828      3.06695231
  H      2.19138932     -4.56774733      2.96345770
  O      3.54787009     -3.08156519      0.33636133
  H      4.60872266     -4.21290049      1.69900064
  H      3.30261487     -5.08552511      0.84061051
 Mg      3.87686727      2.12235109      3.05388044
 Cl      3.10224521     -0.04460968      3.16123534
  C      4.73172651     -0.68211550     -1.79811196
  C      3.62767118     -0.49931221     -2.61180830
  H      2.80855456     -1.21704107     -2.65300510
  C      3.57754153      0.69527754     -3.41272074
  C      2.45790445      1.01647630     -4.37046570
  C      2.66559260      0.39683250     -5.76433217
  H      2.75082730     -0.69407859     -5.70168100
  H      1.82488218      0.63485168     -6.42647379
  H      3.58253532      0.77851394     -6.22555302
  H      1.51300841      0.64806097     -3.94938077
  H      2.35404200      2.10280169     -4.47235491
  C      4.70300273      1.44936655     -3.19563935
 Br      5.12781725      3.11027608     -4.02361399
  S      5.78106708      0.70451616     -2.04779263
  O      5.81472254     -3.88361263     -1.63448600
  C      5.19588199     -4.14735059     -2.92828276
  C      6.18673301     -5.04472902     -3.66672772
  H      6.94126982     -4.43874263     -4.18066445
  H      5.69457986     -5.67958722     -4.40900884
  C      6.82514164     -5.83720503     -2.51560496
  H      7.79373908     -6.27296252     -2.77628560
  H      6.16156857     -6.64827733     -2.19387309
  H      5.00715538     -3.18469690     -3.40794951
  H      4.24061250     -4.65607005     -2.74982833
  C      6.94940747     -4.77936468     -1.42220005
  H      7.86923214     -4.19396950     -1.51438770
  H      6.88420936     -5.16779754     -0.40398735
  C      6.79600208      3.00261704      3.72966031
  C      8.21277503      2.67486209      3.25263525
  C      7.99954837      2.25808170      1.78790985
  H      8.80835529      1.63521498      1.39665819
  C      6.68356837      1.49365082      1.86039806
  H      6.82286685      0.45617048      2.17505918
  H      6.09344758      1.51684940      0.94184250
  H      7.90179563      3.13986610      1.14340221
  H      8.62782039      1.83914553      3.82637868
  H      8.88617088      3.52965427      3.36313072
  O      5.91347061      2.19272806      2.89109267
  H      6.60504243      2.74177884      4.77265242
  H      6.52545277      4.05083271      3.57559826
 Mg      5.29130719     -2.24199080     -0.42863206
 Cl      3.34215603      3.89870523      4.38156627
  C      6.76588420     -2.24447891      1.12654962
  C      6.62076036     -2.31245295      2.50037436
  H      5.64356820     -2.34917589      2.97894094
  C      7.81853993     -2.30475623      3.29949380
  C      7.81563765     -2.37263394      4.80626170
  C      7.52927070     -1.01704088      5.47693397
  H      6.56286554     -0.61298600      5.15498835
  H      7.50591049     -1.12052725      6.56794089
  H      8.30666482     -0.28655796      5.22419817
  H      7.05209089     -3.09457023      5.12459177
  H      8.77822082     -2.75731629      5.16115243
  C      8.92120783     -2.21436351      2.48927896
 Br     10.74563319     -2.17648334      3.03782356
  S      8.49094426     -2.14842476      0.80052841
84
S8C, -8660.2643 + 0.5935
  O      2.84803735      3.23675782      0.27955316
  C      1.86958324      4.01814559     -0.47067761
  C      2.05922727      5.44172275      0.03884100
  H      1.51235940      5.58592519      0.97766360
  H      1.71053650      6.18792626     -0.68083135
  C      3.57704261      5.49804099      0.27889885
  H      3.87506631      6.28622644      0.97613959
  H      4.10486394      5.66219660     -0.66734413
  H      0.89047760      3.57948908     -0.27490167
  H      2.10942634      3.92904695     -1.53682878
  C      3.88585180      4.10305257      0.82807672
  H      3.81740672      4.05001431      1.91821774
  H      4.85459580      3.70930712      0.51096689
  C      4.09538932     -3.82772081      0.71257522
  C      3.12738744     -4.59376385      1.61453335
  C      1.87194962     -3.71173226      1.57921594
  H      1.20996307     -3.86511120      2.43627499
  C      2.46808184     -2.30723734      1.56452891
  H      2.70510446     -1.94809230      2.57052567
  H      1.83580598     -1.56826240      1.06733790
  H      1.29254816     -3.89383003      0.66614603
  H      3.52835734     -4.64740558      2.63291158
  H      2.95422118     -5.61520004      1.26229996
  O      3.71431866     -2.42828543      0.81149409
  H      5.13487269     -3.91521639      1.03197219
  H      4.00139290     -4.12999903     -0.33798710
 Mg      2.74320988      1.20181493      0.55219094
 Cl      0.48740436      0.78147186      0.43137346
  C      4.10965284      0.21753802     -0.99314189
  C      3.10402736     -0.26483212     -1.82242016
  H      2.41065647     -1.02883298     -1.47680945
  C      2.98989309      0.27623775     -3.14918822
  C      1.94147648     -0.15750249     -4.14127723
  C      2.24346921     -1.52434193     -4.78049671
  H      2.32971732     -2.30694987     -4.01785305
  H      1.44318408     -1.81504250     -5.47022771
  H      3.18333949     -1.49575908     -5.34293345
  H      0.97423751     -0.20488936     -3.62511194
  H      1.84331975      0.59777907     -4.92773622
  C      3.96931028      1.22034649     -3.33997196
 Br      4.26840965      2.24191150     -4.92258719
  S      4.97531406      1.43859079     -1.93962156
  O      6.29550097     -2.14954418     -1.00217223
  C      5.76960188     -2.28951459     -2.35494725
  C      6.68725544     -3.28987607     -3.06239115
  H      7.52284636     -2.77293845     -3.54907284
  H      6.15635794     -3.86382815     -3.82774222
  C      7.19809694     -4.14742562     -1.89713894
  H      8.12825297     -4.67822556     -2.12046828
  H      6.44524780     -4.88812734     -1.60180647
  H      5.74819725     -1.30328082     -2.82194347
  H      4.74327699     -2.66224140     -2.28146603
  C      7.37656326     -3.10307425     -0.80231905
  H      8.33315861     -2.57577437     -0.90770467
  H      7.30287096     -3.48053278      0.21642458
  C      7.28892767      1.53973931      1.56341493
  C      8.76174127      1.91166856      1.37298421
  C      8.96373750      1.74985450     -0.14153340
  H     10.00877180      1.59162455     -0.42468579
  C      8.09251936      0.53340479     -0.43765423
  H      8.61947799     -0.39750915     -0.19564670
  H      7.72010427      0.48321473     -1.46251300
  H      8.59022156      2.62701321     -0.68352181
  H      9.39999080      1.20886097      1.91843461
  H      8.97846215      2.92150882      1.73395401
  O      6.94624548      0.67259514      0.43715424
  H      7.09114047      0.99216199      2.48550456
  H      6.62763126      2.40967010      1.51535592
 Mg      5.34985322     -0.89504191      0.67045786
 Cl      4.03187841      0.75950273      2.44330219
  C      6.46921351     -1.86361683      2.29827746
  C      5.96803471     -2.43499517      3.45188125
  H      4.89609910     -2.52535812      3.62208578
  C      6.90072539     -2.88589750      4.45237541
  C      6.49156866     -3.49652980      5.76862392
  C      6.22455882     -2.44549312      6.86037594
  H      5.44117683     -1.74493246      6.55011431
  H      5.90538828     -2.92381840      7.79419538
  H      7.12947170     -1.86417265      7.06749246
  H      5.58454147     -4.09618024      5.61451779
  H      7.26866276     -4.18809922      6.11510684
  C      8.18321833     -2.63884278      4.03948215
 Br      9.78957710     -3.02650092      4.99321032
  S      8.22530640     -1.87791168      2.47221808
84
S9A, -8660.2566 + 0.5889
  O     -1.56047375      1.54587254     -0.41873363
  C     -1.43574143      2.54750891     -1.48146817
  C     -2.82765073      3.17811821     -1.62121694
  H     -3.39119086      2.69386407     -2.42669884
  H     -2.76726578      4.24591271     -1.84921964
  C     -3.48601208      2.88974296     -0.26165852
  H     -4.57901347      2.89790402     -0.30295388
  H     -3.16476050      3.61738247      0.49185609
  H     -1.09260484      2.04072743     -2.38668800
  H     -0.66903040      3.25879914     -1.16689833
  C     -2.92821693      1.51315344      0.07398691
  H     -3.46749593      0.71244131     -0.44801161
  H     -2.88810006      1.29417357      1.14286038
  C     -0.12851257     -2.11944578      1.51987089
  C     -0.62362253     -3.37564104      0.81595938
  C     -0.07249192     -3.18991388     -0.60768808
  H     -0.62362961     -3.76027599     -1.36080582
  C     -0.18887610     -1.68146368     -0.84236575
  H     -1.12399488     -1.40032293     -1.33755072
  H      0.65983073     -1.26688425     -1.39136920
  H      0.97678452     -3.49562131     -0.64852588
  H     -1.71973533     -3.41226481      0.81441131
  H     -0.24614855     -4.28205748      1.29669175
  O     -0.21543080     -1.07675688      0.49258964
  H     -0.74026225     -1.79282156      2.36265523
  H      0.91646060     -2.21715600      1.82806591
 Mg      0.02490520      0.93537205      0.80057044
 Cl      1.85415294      1.74519388     -0.37034157
  C     -0.41888318      1.47391110      2.80404651
  C      0.13625558      2.50106486      3.54176035
  H      0.91373255      3.14559504      3.13438743
  C     -0.35164546      2.69463563      4.88183943
  C      0.17595237      3.75290364      5.81685801
  C      1.54860365      3.39455466      6.41405743
  H      2.29279132      3.23735014      5.62516820
  H      1.91084568      4.19662427      7.06816266
  H      1.48895542      2.47356336      7.00388003
  H      0.25921741      4.70180509      5.26977947
  H     -0.54050390      3.92001458      6.62803242
  C     -1.32193618      1.76876395      5.16646851
 Br     -2.28474830      1.57808104      6.79958705
  S     -1.61860417      0.69631661      3.82611327
  O      5.22266171     -0.54486623     -0.01193840
  C      4.89144290      0.20759478      1.20599691
  C      5.69310976      1.49955055      1.09024408
  H      6.71343561      1.36249350      1.46847219
  H      5.22370032      2.31441608      1.64794387
  C      5.69765568      1.74291099     -0.42767991
  H      6.49767127      2.41266706     -0.75700956
  H      4.73505032      2.15895175     -0.73965521
  H      5.15055312     -0.42179737      2.05891228
  H      3.81680479      0.40246535      1.19640019
  C      5.86711912      0.33233942     -0.98740937
  H      6.92044839      0.03559681     -1.05610872
  H      5.38185335      0.17139729     -1.95281371
  C      6.19898103     -4.55115996     -1.69489105
  C      7.46632480     -5.29421473     -1.28658590
  C      7.47435223     -5.10507916      0.23845416
  H      8.46222845     -5.24741570      0.68576900
  C      6.97155646     -3.67126515      0.39740188
  H      7.78454201     -2.93855071      0.34322459
  H      6.38232726     -3.50703649      1.30215393
  H      6.77901209     -5.80492996      0.71468257
  H      8.34840496     -4.82760014     -1.74025713
  H      7.44160228     -6.34448000     -1.59086052
  O      6.09709515     -3.44032372     -0.75207107
  H      6.21672297     -4.12815612     -2.70063138
  H      5.30817945     -5.18064918     -1.58621160
 Mg      4.34573310     -2.32796659     -0.54098125
 Cl      3.49807301     -3.21643338      1.41586236
  C      3.42693482     -2.14879076     -2.45371897
  C      2.94291673     -1.01505366     -3.08206735
  H      2.95572214     -0.03803906     -2.60111781
  C      2.39163026     -1.17508213     -4.40243133
  C      1.81367074     -0.04100991     -5.21139409
  C      0.36591551      0.29939122     -4.81572190
  H      0.31272865      0.58262824     -3.75813283
  H     -0.01629284      1.13469427     -5.41466214
  H     -0.29295871     -0.56203271     -4.97101441
  H      2.43969177      0.84992471     -5.07332091
  H      1.84890727     -0.28879444     -6.27827887
  C      2.45148778     -2.49178401     -4.78049661
 Br      1.83550064     -3.23812932     -6.41808998
  S      3.17064415     -3.49553951     -3.55178717
84
S9B, -8660.2655 + 0.5924
  O     -1.10309322      1.64929999      0.22973845
  C     -2.03348995      1.39865652     -0.85069215
  C     -2.84696305      2.68269051     -0.96627968
  H     -3.63714456      2.70193112     -0.20689291
  H     -3.31287308      2.79340921     -1.95013472
  C     -1.78311384      3.75195103     -0.67571710
  H     -2.20746188      4.69941263     -0.33136467
  H     -1.19203296      3.95129218     -1.57657788
  H     -2.61618522      0.51544951     -0.58182818
  H     -1.46953897      1.19538916     -1.77044079
  C     -0.91337994      3.08845698      0.39841836
  H     -1.22581470      3.33542624      1.41605394
  H      0.15080078      3.30959622      0.28133473
  C     -1.19940022     -2.20536675      1.24273997
  C     -1.34343982     -3.57698771      0.57821081
  C     -0.31161551     -3.52054553     -0.56061486
  H     -0.52473650     -4.22586407     -1.36910265
  C     -0.41727348     -2.07142208     -1.01777773
  H     -1.25983371     -1.91712025     -1.70364507
  H      0.49306772     -1.67748177     -1.47316793
  H      0.69566021     -3.71686374     -0.18046586
  H     -2.35377465     -3.70735804      0.17357795
  H     -1.15579774     -4.39036172      1.28454900
  O     -0.68280718     -1.31344427      0.19918579
  H     -2.14135680     -1.78446123      1.60262102
  H     -0.47685958     -2.20587487      2.06302910
 Mg      0.48177918      0.30266569      0.85659539
 Cl      1.76757378      1.22220246     -1.00683472
  C      0.23055656      0.68974115      2.93975492
  C      1.05045811      0.42226625      4.01807254
  H      2.04260166     -0.00504149      3.88506919
  C      0.54581262      0.72121750      5.33193432
  C      1.31514095      0.45266811      6.60034471
  C      1.30103553     -1.03292166      7.00309661
  H      1.72610175     -1.65952363      6.21078260
  H      1.88466634     -1.19708978      7.91709516
  H      0.27705493     -1.37657053      7.18644488
  H      2.35566247      0.77618063      6.46115883
  H      0.90750284      1.05409804      7.42038063
  C     -0.72200029      1.23570023      5.24027755
 Br     -1.84527418      1.78171188      6.67811626
  S     -1.26776790      1.34870961      3.59030729
  O      5.01785423      1.10645806     -0.43813092
  C      4.77501361      2.13758286      0.56957609
  C      5.27576250      3.45435369     -0.04298755
  H      6.28643497      3.68618881      0.31145361
  H      4.62640041      4.29376037      0.22060490
  C      5.29058227      3.15935809     -1.55324134
  H      5.98440607      3.79821813     -2.10754608
  H      4.28911772      3.27513281     -1.98018246
  H      5.31044443      1.85536547      1.48094039
  H      3.70108672      2.14885404      0.76328829
  C      5.70111503      1.69372285     -1.58428497
  H      6.78229002      1.56513034     -1.44687473
  H      5.37923703      1.14282428     -2.47033674
  C      5.18694274     -3.25315651     -0.29257371
  C      6.34987814     -3.82807569      0.50624804
  C      6.44309281     -2.83698766      1.67654430
  H      7.42134280     -2.83303751      2.16627423
  C      6.12654758     -1.49395224      1.00999923
  H      7.02657077     -0.96841963      0.67492516
  H      5.53915140     -0.83274729      1.65172885
  H      5.68409046     -3.07218513      2.43019495
  H      7.26864545     -3.81517239     -0.09125596
  H      6.16343111     -4.85684169      0.82816504
  O      5.34098956     -1.80843046     -0.17641016
  H      5.19790967     -3.49776947     -1.35520441
  H      4.21985244     -3.53385157      0.14061705
 Mg      3.72791057     -0.50974043     -0.83260357
 Cl      2.50033833     -1.33346012      1.10602416
  C      3.67218843     -1.09440940     -2.89026171
  C      2.68527275     -0.85326344     -3.82719849
  H      1.79046048     -0.28827898     -3.57372406
  C      2.89616805     -1.34502733     -5.16260171
  C      1.89717309     -1.18365035     -6.27997286
  C      0.76123531     -2.22091653     -6.22536928
  H      0.21531446     -2.15744608     -5.27687618
  H      0.04594206     -2.05951741     -7.04061287
  H      1.15759150     -3.23805122     -6.31480761
  H      1.46536621     -0.17532974     -6.22726944
  H      2.40622597     -1.25691446     -7.24732322
  C      4.10517728     -1.98736120     -5.23888149
 Br      4.87378272     -2.80249519     -6.78245528
  S      4.95031543     -1.97937130     -3.71676855
84
S9TS, -8660.2597 + 0.5956
  O     -1.25798685      1.17930392      0.76409487
  C     -2.03162562      0.97858921      1.97620421
  C     -2.40054556      2.38045823      2.46377950
  H     -1.61255754      2.77163939      3.11628638
  H     -3.34269865      2.38948379      3.01941645
  C     -2.45772569      3.18087502      1.15343310
  H     -2.33202250      4.25693863      1.30391149
  H     -3.41280981      3.01778397      0.64006341
  H     -1.41458115      0.42277894      2.68868807
  H     -2.91512210      0.38315120      1.71771129
  C     -1.30676281      2.57792898      0.35253602
  H     -0.34648211      3.03675256      0.60536329
  H     -1.44203292      2.59820595     -0.72944243
  C     -1.98209703     -2.59623320      0.34699067
  C     -2.62796956     -3.55708969     -0.65467996
  C     -1.99463655     -3.12861222     -1.98777511
  H     -2.58785523     -3.42383184     -2.85836264
  C     -1.91451484     -1.61571668     -1.83397251
  H     -2.86519985     -1.12156398     -2.06810646
  H     -1.11111276     -1.14498286     -2.40364664
  H     -0.98765497     -3.54473480     -2.08930962
  H     -3.71497046     -3.41715667     -0.68139067
  H     -2.42631740     -4.60155045     -0.40068798
  O     -1.63616278     -1.39763476     -0.41260775
  H     -2.65146288     -2.29463599      1.15879388
  H     -1.05457393     -3.00218249      0.75997913
 Mg      0.11869023     -0.25809721      0.01037185
 Cl      0.82611677      0.90157233     -1.90738818
  C      1.71697477      0.32429914      1.51609275
  C      1.66896150     -0.55007718      2.59765890
  H      1.60377424     -1.62509419      2.44193767
  C      1.74325808      0.00220450      3.92318560
  C      1.68329726     -0.82044288      5.18635690
  C      0.24606256     -1.05464069      5.68463270
  H     -0.35409103     -1.56959988      4.92524068
  H      0.24285525     -1.66993884      6.59163557
  H     -0.24383752     -0.10299578      5.91748396
  H      2.16245882     -1.79037020      5.00144751
  H      2.26227567     -0.32954366      5.97666968
  C      1.84295704      1.37031898      3.84632896
 Br      1.98821511      2.57770965      5.31009157
  S      1.85198372      1.94062679      2.20506568
  O      4.12904064      1.60984205     -0.42850284
  C      3.53099214      2.90415881     -0.70848258
  C      4.24853192      3.45041060     -1.96420958
  H      4.64769102      4.45087919     -1.76874985
  H      3.56558260      3.52325505     -2.81462020
  C      5.37965227      2.42881077     -2.23101791
  H      6.32098332      2.90112560     -2.52771111
  H      5.08433641      1.71503928     -3.00496675
  H      3.68996540      3.54720169      0.16501703
  H      2.46409089      2.73655747     -0.85219123
  C      5.49391700      1.68762210     -0.90322147
  H      6.08653679      2.24672325     -0.16408949
  H      5.87448838      0.67118657     -0.99562151
  C      4.76452546     -2.56834148      1.01822578
  C      5.95902212     -2.70302498      1.95431098
  C      5.73050214     -1.53606076      2.92755649
  H      6.63828039     -1.22141254      3.45071165
  C      5.18283980     -0.43654009      2.01299890
  H      5.98172618      0.19257067      1.60651674
  H      4.43325559      0.19645563      2.49128572
  H      4.98326094     -1.81262120      3.68025541
  H      6.89588614     -2.57154255      1.40049377
  H      5.98813866     -3.67810529      2.44962623
  O      4.55617160     -1.13013433      0.89723991
  H      4.92480770     -2.96140634      0.01366421
  H      3.85776922     -3.01579033      1.43863871
 Mg      3.12009417     -0.32375537     -0.47907617
 Cl      1.40263448     -2.33270837     -0.26884192
  C      4.02268180     -0.97984570     -2.34166609
  C      3.54768514     -0.85454229     -3.63210006
  H      2.59449387     -0.37236401     -3.83898184
  C      4.35378888     -1.38567725     -4.70183246
  C      3.94019050     -1.34601950     -6.15092454
  C      2.91436131     -2.43695852     -6.50678567
  H      2.01687237     -2.34689480     -5.88460647
  H      2.61074816     -2.36227281     -7.55824035
  H      3.33477241     -3.43489981     -6.34171757
  H      3.50483452     -0.36147141     -6.36926622
  H      4.82061423     -1.44939089     -6.79529224
  C      5.49872549     -1.94351273     -4.19709183
 Br      6.89577050     -2.79252721     -5.18044097
  S      5.57257750     -1.81327121     -2.46019338
84
S9C, -8660.2558 + 0.5860
  O     -1.12315834     -1.27145747     -0.34506970
  C     -2.39829434     -0.76187340     -0.82546102
  C     -2.12506080      0.70550562     -1.13461590
  H     -2.16273760      1.30137469     -0.21617466
  H     -2.84645349      1.11938044     -1.84507449
  C     -0.69208452      0.65565534     -1.69064198
  H     -0.16632972      1.60986797     -1.60176035
  H     -0.70075077      0.36620459     -2.74712377
  H     -3.13192231     -0.92938027     -0.03297065
  H     -2.68971877     -1.32655121     -1.71884395
  C     -0.02301434     -0.42687523     -0.84094283
  H      0.49505203     -0.02892050      0.03300778
  H      0.65898059     -1.06232706     -1.41216651
  C     -2.23151417     -3.52548209      2.82522791
  C     -3.26208795     -4.48759621      3.42715397
  C     -3.50451104     -5.50084539      2.29543808
  H     -4.46922560     -6.01004464      2.37661902
  C     -3.41961854     -4.62161781      1.05562163
  H     -4.34948831     -4.06464925      0.88522652
  H     -3.12557090     -5.13042131      0.13674169
  H     -2.71583148     -6.26177842      2.27498308
  H     -4.19096868     -3.95819968      3.66748946
  H     -2.89337911     -4.95216406      4.34586751
  O     -2.36460553     -3.66194296      1.37018907
  H     -2.41006363     -2.47845589      3.08413552
  H     -1.19981119     -3.78194180      3.07527146
 Mg     -0.79033176     -3.24022340      0.09499343
 Cl     -1.21652291     -4.44266840     -1.79299248
  C      2.80878269      1.53572288      1.03923765
  C      2.17308142      0.90157338      2.09038286
  H      2.37472114     -0.13727401      2.34780132
  C      1.19730786      1.65785906      2.83289354
  C      0.41182892      1.09525272      3.99006222
  C     -0.72074934      0.15232514      3.54466884
  H     -0.32408015     -0.69264798      2.97032216
  H     -1.25636299     -0.24457037      4.41627361
  H     -1.44320791      0.68466985      2.91506580
  H      1.09454589      0.54282384      4.64942636
  H     -0.00837951      1.91184212      4.58665905
  C      1.08721148      2.92122808      2.31134335
 Br     -0.07176135      4.30970269      2.90892197
  S      2.15355113      3.16544215      0.95330459
  O      6.09377063      1.69488514      0.27004046
  C      6.18259002      2.65578124      1.37032342
  C      7.43196800      3.50022314      1.08555942
  H      8.29668634      3.10670562      1.63180921
  H      7.29308813      4.54295775      1.38434989
  C      7.63558168      3.32871111     -0.42925629
  H      8.66551208      3.51175159     -0.74871256
  H      6.97642239      4.00033690     -0.99066676
  H      6.24053463      2.09738347      2.30890482
  H      5.25966020      3.24029495      1.36784514
  C      7.21220365      1.88100475     -0.64270196
  H      8.00852814      1.17740242     -0.36785302
  H      6.85181718      1.65253415     -1.64718176
  C      4.20714905     -2.31930993     -0.51429886
  C      4.83017806     -3.51370159      0.19596419
  C      4.90146870     -3.02171401      1.65046681
  H      5.63704692     -3.56195657      2.25380030
  C      5.26974731     -1.54510039      1.49172127
  H      6.35331248     -1.38381220      1.47562584
  H      4.82012030     -0.89700649      2.24914626
  H      3.91916586     -3.12310559      2.12164312
  H      5.83075417     -3.72237508     -0.20092262
  H      4.21506831     -4.41050589      0.08636540
  O      4.74861209     -1.15002562      0.18806060
  H      4.47577782     -2.21720635     -1.56700308
  H      3.11986609     -2.31427090     -0.39694854
 Mg      4.28452650      0.80627126     -0.33409972
 Cl      1.08142998     -3.23225513      1.43466784
  C      4.18228451      0.92617177     -2.46180924
  C      3.30869023      1.68936836     -3.21290881
  H      2.57365286      2.34698852     -2.74979274
  C      3.40564493      1.59702681     -4.64554631
  C      2.50076067      2.33927420     -5.59564038
  C      1.13695892      1.65050046     -5.78390564
  H      0.60999850      1.55363388     -4.82756626
  H      0.49957986      2.22537933     -6.46619970
  H      1.26237945      0.64482228     -6.19920517
  H      2.34147087      3.35667276     -5.21448064
  H      2.99062272      2.44157881     -6.56991098
  C      4.40133198      0.72088892     -4.99238151
 Br      4.93481383      0.24159232     -6.75861967
  S      5.18891386      0.03680410     -3.59636095
84
S10A, -8660.2551 + 0.5901
O      1.08555164      1.59348557      0.04105789
  C      0.30058014      2.72706779      0.50023195
  C      1.27896349      3.51759755      1.35871336
  H      1.37359452      3.05243270      2.34641592
  H      0.97003804      4.55807455      1.49613928
  C      2.58873712      3.37837226      0.56205311
  H      3.48074395      3.50232112      1.18250381
  H      2.62473606      4.12578659     -0.23802701
  H     -0.56829188      2.32370651      1.02145550
  H     -0.03115610      3.30277320     -0.37322805
  C      2.50133603      1.96058431     -0.02345551
  H      3.05513640      1.22621096      0.56632355
  H      2.82174332      1.89991056     -1.06733866
  C      2.43069887     -2.44594482      0.80613463
  C      2.86244358     -2.99325164      2.16921149
  C      1.76385130     -2.47540649      3.11228134
  H      2.08213876     -2.43131541      4.15798771
  C      1.48090344     -1.09239385      2.53801583
  H      2.21774302     -0.35361015      2.87185741
  H      0.46710056     -0.72817473      2.71483227
  H      0.86587894     -3.10030950      3.04924864
  H      3.83199132     -2.57011101      2.45047357
  H      2.94278187     -4.08455839      2.16332506
  O      1.63207470     -1.25949374      1.09856703
  H      3.26541683     -2.13851474      0.17333716
  H      1.79587122     -3.14375517      0.25172878
 Mg      0.40398111     -0.33375241     -0.28971513
 Cl     -1.67169659     -0.32338345      0.69782305
  C      1.05070609     -1.03690912     -2.19553577
  C      0.36815314     -1.70717723     -3.19012994
  H     -0.67147135     -2.00667443     -3.06889256
  C      1.07202476     -1.98336874     -4.41567754
  C      0.46553968     -2.72291140     -5.58103430
  C      0.48156310     -4.25099969     -5.39577931
  H     -0.07494817     -4.54531474     -4.49887767
  H      0.02709298     -4.75233600     -6.25863590
  H      1.50780771     -4.61959576     -5.28919797
  H     -0.57127509     -2.38739074     -5.71286519
  H      0.99865656     -2.46500142     -6.50285541
  C      2.35149038     -1.49907504     -4.33943397
 Br      3.68696707     -1.57332070     -5.70314655
  S      2.67098026     -0.72459931     -2.81136668
  O      8.68572394     -0.00066930      1.48049357
  C      8.60067439     -0.26540114      2.91730403
  C     10.04925069     -0.41571594      3.37423840
  H     10.39351075     -1.44659929      3.23173450
  H     10.17282751     -0.15787336      4.42994710
  C     10.79379532      0.53802070      2.42695439
  H     11.86162402      0.31793878      2.34167964
  H     10.68504384      1.57538195      2.76244476
  H      7.98327444     -1.15459463      3.05255036
  H      8.10052944      0.58525451      3.39059379
  C     10.05813245      0.32852673      1.10477413
  H     10.46270260     -0.51715194      0.53708078
  H     10.03022534      1.21404777      0.46629193
  C      6.90543515     -1.05476405     -2.45368012
  C      6.75931209     -2.47782742     -2.98149144
  C      6.05731152     -3.19210015     -1.81591000
  H      6.17583984     -4.27942853     -1.84149856
  C      6.73557006     -2.57069667     -0.59794133
  H      7.67262353     -3.08177613     -0.34677631
  H      6.10357717     -2.50961648      0.29082429
  H      4.98679429     -2.95978226     -1.82288607
  H      7.74306407     -2.92244355     -3.17194671
  H      6.17971639     -2.50570659     -3.90760414
  O      7.06426223     -1.20591514     -0.99939930
  H      7.77872252     -0.51728770     -2.82642482
  H      6.00896593     -0.45450780     -2.63166092
 Mg      7.02404940      0.41077070      0.29129965
 Cl      5.29939344     -0.03815296      1.77632276
  C      7.34760733      2.15517055     -0.86723329
  C      6.52434714      3.24580300     -1.06421205
  H      5.56506472      3.34151062     -0.55809175
  C      6.98071463      4.27122914     -1.96418104
  C      6.18081267      5.49891134     -2.31850225
  C      5.21917989      5.26366940     -3.49804866
  H      4.51838828      4.44998478     -3.27904913
  H      4.63703532      6.16729538     -3.71414275
  H      5.77305021      4.99044931     -4.40245945
  H      5.60695705      5.81662090     -1.43803026
  H      6.86001862      6.32299544     -2.56431004
  C      8.21097973      3.93890166     -2.46937212
 Br      9.25950409      4.95972073     -3.68485083
  S      8.77834715      2.40951978     -1.85915795
84
S10B, -8660.2647 + 0.5962
  O      2.64951847      2.81656571     -1.41310073
  C      3.00260616      3.53426566     -2.62980855
  C      1.67515132      4.04341583     -3.17769578
  H      1.17128667      3.24597889     -3.73491010
  H      1.80186424      4.90363274     -3.84175230
  C      0.90922310      4.37720969     -1.88812705
  H     -0.17586160      4.40259992     -2.02462835
  H      1.22471615      5.35299400     -1.50067028
  H      3.51778141      2.83472663     -3.29033700
  H      3.68023174      4.35370999     -2.36187880
  C      1.33659226      3.25417157     -0.93849662
  H      0.66680114      2.39193664     -0.97287113
  H      1.44106520      3.56807739      0.10272366
  C      4.99161199     -2.93386709      2.86375608
  C      4.65582062     -2.76209422      4.34209520
  C      3.64846088     -1.60083297      4.30915789
  H      3.54596444     -1.09100727      5.27127666
  C      4.23406693     -0.68676996      3.23637739
  H      4.98855342     -0.00524172      3.64364060
  H      3.48594053     -0.13148425      2.66778845
  H      2.65824153     -1.95743974      4.00434589
  H      5.55085383     -2.47783933      4.90731977
  H      4.24988903     -3.67809600      4.78074811
  O      4.91216545     -1.58928485      2.30189494
  H      5.98999077     -3.32527833      2.65875934
  H      4.25256178     -3.56160771      2.35433725
 Mg      3.29320775      0.80323560     -1.10791152
 Cl      1.86212197      0.23414589      0.65550262
  C      3.00254699      0.01081896     -3.07480123
  C      1.91826465     -0.72537545     -3.51539279
  H      1.08436111     -0.96759743     -2.85740100
  C      1.92061701     -1.15767567     -4.88944329
  C      0.82840816     -1.99567021     -5.50369181
  C      0.93614057     -3.48476970     -5.12854628
  H      0.90042376     -3.61974531     -4.04152455
  H      0.11358707     -4.06019615     -5.56959485
  H      1.88001034     -3.90902764     -5.48833354
  H     -0.14569437     -1.61149610     -5.17244888
  H      0.85215450     -1.89566101     -6.59401661
  C      3.06245240     -0.72519054     -5.51309840
 Br      3.55184156     -1.02343150     -7.32745870
  S      4.09593739      0.18080114     -4.43925325
  O      7.34856895      0.04316507      2.04293029
  C      7.90215905     -0.73479519      3.14160760
  C      9.40822486     -0.46052703      3.15072606
  H      9.92352445     -1.20258190      2.53256016
  H      9.82781813     -0.49791798      4.16064920
  C      9.49818008      0.92731944      2.50083728
  H     10.47982439      1.13713814      2.06603716
  H      9.27002336      1.71590926      3.22808105
  H      7.67331367     -1.78776888      2.97078344
  H      7.41584619     -0.39459295      4.06459674
  C      8.40667207      0.84391547      1.43956267
  H      8.75708042      0.32575040      0.54089633
  H      7.97398293      1.80712619      1.16714285
  C      3.35710849     -2.82493435     -0.36402863
  C      3.73091094     -4.29177188     -0.64301507
  C      4.92514073     -4.19458409     -1.63271518
  H      4.76264940     -4.76659359     -2.55082696
  C      5.03927463     -2.69622678     -1.92026764
  H      4.39585505     -2.37672666     -2.74484705
  H      6.05980606     -2.35180303     -2.07906764
  H      5.84650774     -4.54651193     -1.16216331
  H      2.87902774     -4.83518252     -1.06312105
  H      4.03110115     -4.80937879      0.27369883
  O      4.54258625     -2.05989912     -0.70528606
  H      2.54515662     -2.48513262     -1.01492471
  H      3.09747516     -2.58403543      0.66465472
 Mg      5.93458389     -0.96400575      0.58352220
 Cl      7.70874724     -2.43771169      0.13979039
  C      5.42320034      1.08872630     -0.21885334
  C      5.21190717      2.14533669      0.66282333
  H      4.60478873      2.02376465      1.55830224
  C      5.81715992      3.40796556      0.36294457
  C      5.66742604      4.64064591      1.21884674
  C      4.45263646      5.50136626      0.83095347
  H      3.52948934      4.91315967      0.87247955
  H      4.34796750      6.35400658      1.51124898
  H      4.56155170      5.89044130     -0.18711870
  H      5.56899017      4.32909596      2.26626966
  H      6.57726690      5.24785713      1.15552960
  C      6.51760499      3.31125361     -0.81892794
 Br      7.48492916      4.71264788     -1.66456183
  S      6.43126861      1.72898159     -1.52278947
84
S10TS, -8660.2531 + 0.5910
  O      2.30385471      1.57736555     -1.12445770
  C      2.10097387      2.76424970     -1.95808574
  C      0.59711088      3.04529709     -1.91595600
  H      0.09493083      2.54308898     -2.75031712
  H      0.37769277      4.11493669     -1.98153656
  C      0.16898774      2.41684082     -0.58066201
  H     -0.89752434      2.17578421     -0.53867408
  H      0.40203563      3.08483628      0.25696439
  H      2.47019472      2.53799388     -2.96107096
  H      2.69671845      3.57133198     -1.52270973
  C      1.04539735      1.17094080     -0.52427086
  H      0.61558167      0.35396748     -1.11793277
  H      1.26446939      0.80807577      0.47967822
  C      4.48973006     -3.18480341      4.89207434
  C      3.99749060     -2.82299255      6.29103630
  C      3.24505563     -1.50431551      6.04872318
  H      3.12435962     -0.90318434      6.95442837
  C      4.12685969     -0.81311538      5.01267715
  H      4.94840603     -0.25723604      5.47992497
  H      3.58733263     -0.16177395      4.32202619
  H      2.24995970     -1.69861950      5.63257306
  H      4.84374865     -2.66310150      6.96927397
  H      3.36488096     -3.60727183      6.71612972
  O      4.71000171     -1.89762412      4.22899992
  H      5.43015592     -3.73625627      4.86239951
  H      3.73980516     -3.73636698      4.31731498
 Mg      4.01376347      0.42655869     -1.72032137
 Cl      3.44488568     -0.39039367      1.45222900
  C      3.18055965     -0.08176264     -3.65812312
  C      1.87701142     -0.35111847     -4.03396742
  H      1.04414588     -0.25708199     -3.33705185
  C      1.63882530     -0.75923492     -5.39315166
  C      0.27901511     -1.12112061     -5.93454006
  C     -0.11193886     -2.58165814     -5.64574946
  H     -0.11052317     -2.78419146     -4.56846215
  H     -1.11384021     -2.80301319     -6.03271099
  H      0.59585646     -3.27249745     -6.11624707
  H     -0.47174582     -0.45337079     -5.49097207
  H      0.25080552     -0.94814099     -7.01601838
  C      2.82399708     -0.80264451     -6.08088192
 Br      3.06105061     -1.26398149     -7.91234087
  S      4.17730429     -0.34627210     -5.08093025
  O      6.87460378     -0.62575699      2.24951095
  C      8.21844704     -1.18903766      2.12906273
  C      9.02240541     -0.09710635      1.43616987
  H      8.85565178     -0.12212272      0.35377317
  H     10.09585388     -0.19554745      1.62214047
  C      8.42193763      1.18243760      2.04061771
  H      8.57872635      2.06147291      1.41151262
  H      8.85767310      1.37686063      3.02754028
  H      8.12943472     -2.12667869      1.57828724
  H      8.59311198     -1.39677341      3.13875361
  C      6.93443657      0.84401800      2.15848685
  H      6.36158861      1.14186591      1.27881884
  H      6.46316525      1.25203307      3.05731594
  C      4.01288424     -2.70292036     -1.51602212
  C      4.77491245     -3.64229963     -2.44793513
  C      6.23996975     -3.28075790     -2.15933337
  H      6.91918218     -3.56165701     -2.96969725
  C      6.16652931     -1.76773044     -1.97910247
  H      6.21808141     -1.24430658     -2.94124512
  H      6.91891514     -1.35500630     -1.30398083
  H      6.57380551     -3.75851444     -1.23287907
  H      4.52301883     -3.42885932     -3.49215672
  H      4.54660278     -4.69162856     -2.24007922
  O      4.86009451     -1.51344788     -1.38155386
  H      3.04982800     -2.38185083     -1.92007451
  H      3.88645195     -3.12567772     -0.51653810
 Mg      5.16251466     -1.73009445      2.21708646
 Cl      5.75064941     -3.86933290      1.66380619
  C      5.56582151      1.85525917     -1.26989213
  C      5.46835979      2.97768673     -0.46731389
  H      4.55598278      3.21456425      0.07862248
  C      6.62924814      3.82117776     -0.35050845
  C      6.65811714      5.09788189      0.45175324
  C      6.07619114      6.29830662     -0.31561602
  H      5.04340890      6.10332455     -0.62576976
  H      6.08081682      7.20052692      0.30758702
  H      6.66217320      6.50329583     -1.21788498
  H      6.08363315      4.95000675      1.37656438
  H      7.68601500      5.32872066      0.75366058
  C      7.65596661      3.30863230     -1.10301735
 Br      9.40178180      4.04496820     -1.29619846
  S      7.19253032      1.84466273     -1.92974092
84
S10C, -8660.2553 + 0.5864
  O      2.37908221      1.42863781     -1.14575022
  C      1.10893512      1.98038980     -1.60308208
  C      0.34059629      2.28501044     -0.32168232
  H     -0.15342533      1.38144161      0.05316542
  H     -0.41975486      3.05697062     -0.47012605
  C      1.46501533      2.71609527      0.63389208
  H      1.19005536      2.62959456      1.68887838
  H      1.75226009      3.75603956      0.43876385
  H      0.64357659      1.24289947     -2.25869311
  H      1.31429440      2.88499878     -2.18675921
  C      2.59929777      1.75992154      0.26340570
  H      2.56000796      0.82990148      0.83737501
  H      3.59704885      2.19735424      0.34704973
  C      6.17514696     -3.28930367      5.23748700
  C      5.56791268     -3.87705575      6.51787498
  C      4.07368597     -3.53366949      6.39261720
  H      3.55597186     -3.51153048      7.35581151
  C      4.11657665     -2.16464179      5.72897074
  H      4.34508499     -1.36870737      6.44920002
  H      3.23146684     -1.89780644      5.14997664
  H      3.56082610     -4.25078990      5.74200493
  H      5.99550918     -3.39644249      7.40495002
  H      5.75411004     -4.95164924      6.59559117
  O      5.22697323     -2.26045196      4.78560676
  H      7.14407012     -2.80748213      5.39523743
  H      6.26818159     -4.01597437      4.42785356
 Mg      3.82708943      0.63858281     -2.43229726
 Cl      2.79212689     -1.32655397      2.53178899
  C      2.83712076      0.57566106     -4.32566926
  C      1.98771275     -0.33601177     -4.92529377
  H      1.70941071     -1.27527125     -4.44663516
  C      1.46505366     -0.00486866     -6.22400605
  C      0.56596950     -0.91273132     -7.02411049
  C      1.34411627     -2.00415681     -7.78173790
  H      1.91679450     -2.63197769     -7.08950981
  H      0.66224656     -2.65216886     -8.34545700
  H      2.05162645     -1.55546251     -8.48686963
  H     -0.15712195     -1.38872390     -6.34813624
  H     -0.01668997     -0.32242445     -7.74016359
  C      1.94270637      1.21827894     -6.61951713
 Br      1.56979815      2.11437256     -8.25983134
  S      3.00413749      1.92640208     -5.43625025
  O      6.14073646     -0.05299171      2.75291345
  C      6.41387250      0.82015948      3.88100017
  C      7.76171806      1.45068448      3.55338570
  H      8.57499992      0.76491014      3.81740596
  H      7.91994448      2.39214638      4.08766836
  C      7.66982136      1.63130739      2.02969308
  H      8.64565067      1.70631585      1.54397699
  H      7.10706421      2.53737066      1.78306219
  H      6.40555733      0.20304411      4.78229435
  H      5.61485078      1.56879097      3.94777586
  C      6.90401919      0.38929099      1.56904588
  H      7.55164652     -0.44209717      1.28289562
  H      6.19607629      0.59296138      0.76352913
  C      2.71444596     -2.07951076     -1.34435061
  C      2.95596073     -3.46837913     -1.92796303
  C      4.47977557     -3.61820716     -1.79548808
  H      4.89817793     -4.35650819     -2.48568545
  C      4.98900659     -2.20922890     -2.09829935
  H      5.17212431     -2.05233601     -3.16738702
  H      5.87751002     -1.93449980     -1.52605309
  H      4.75461214     -3.90348859     -0.77556287
  H      2.64998841     -3.50200761     -2.98026997
  H      2.40349511     -4.24026959     -1.38426969
  O      3.90455052     -1.31012075     -1.69888232
  H      1.84977648     -1.56324468     -1.76902010
  H      2.63480526     -2.09163393     -0.25306200
 Mg      5.03727799     -1.77393687      2.77787786
 Cl      6.25287601     -3.32445577      1.62270876
  C      5.63781017      1.66211939     -1.89557967
  C      5.78313376      2.95418434     -1.42126758
  H      4.92571606      3.58793236     -1.19447062
  C      7.12075570      3.45606745     -1.24761671
  C      7.43662986      4.85951679     -0.79445853
  C      7.46330086      5.86706300     -1.95822694
  H      6.50530975      5.87748528     -2.48941605
  H      7.66382925      6.88108002     -1.59240613
  H      8.24281380      5.60339186     -2.68069404
  H      6.68142966      5.17633627     -0.06222384
  H      8.40292971      4.87937668     -0.27738261
  C      8.02915012      2.49193824     -1.60537296
 Br      9.92692240      2.64175990     -1.55085608
  S      7.25322753      1.02970781     -2.15104330
84
S11A, -8660.2440 + 0.5853
  O     -2.75924305     -1.94541784      1.29096726
  C     -1.61159129     -2.59421879      1.93191811
  C     -2.18464183     -3.31513359      3.15320366
  H     -2.16627684     -2.66098607      4.03254793
  H     -1.61867835     -4.21973653      3.39231901
  C     -3.63463904     -3.59941473      2.73026574
  H     -4.30527344     -3.77539407      3.57634902
  H     -3.68103746     -4.47185535      2.06857766
  H     -0.88104744     -1.82022270      2.17843358
  H     -1.16908031     -3.27335703      1.19998624
  C     -3.99583353     -2.33394878      1.96130883
  H     -4.29443251     -1.51821165      2.63097416
  H     -4.75820402     -2.46561926      1.19190273
  C     -3.10726353      1.84352484     -1.07709868
  C     -2.17836200      3.05964076     -1.14710883
  C     -0.78086118      2.43837961     -0.99107558
  H     -0.02833164      3.15333742     -0.64608497
  C     -1.04258649      1.33392485      0.02319886
  H     -1.08535657      1.72001822      1.04927249
  H     -0.34652740      0.49538650     -0.03317143
  H     -0.43770471      2.00257481     -1.93584513
  H     -2.38231824      3.74652577     -0.31787847
  H     -2.30266143      3.61315743     -2.08209660
  O     -2.36453523      0.82489788     -0.32729882
  H     -4.04599864      2.03300989     -0.55151689
  H     -3.33506646      1.42690216     -2.06197276
 Mg    -2.70951220     -1.20306662     -0.65489595
 Cl     -0.69004138     -1.97486434     -1.43904235
  C     -4.64998459     -1.37758457     -1.49669486
  C     -5.03979592     -2.09527992     -2.61032439
  H     -4.33294049     -2.68953267     -3.18722278
  C     -6.42788076     -2.03814014     -2.98512681
  C     -6.99624665     -2.73795941     -4.19366658
  C     -6.80551809     -1.93405681     -5.49280861
  H     -5.74420310     -1.73456878     -5.67881254
  H     -7.20472364     -2.48372468     -6.35347166
  H     -7.32235995     -0.97018201     -5.43359968
  H     -6.50722181     -3.71491789     -4.30034719
  H     -8.06363000     -2.93533533     -4.04295222
  C     -7.11749679     -1.23657291     -2.11253539
 Br     -8.97424552     -0.82910108     -2.15518402
  S     -6.08705952     -0.57829284     -0.87082111
  O      9.97885677     -0.60811953     -0.64915185
  C     10.48866974     -0.01814304     -1.89032762
  C     11.34812297     -1.10989973     -2.52855483
  H     12.38525169     -1.03928906     -2.18077126
  H     11.35141148     -1.03824220     -3.61986447
  C     10.69767666     -2.40226401     -2.00895816
  H     11.36540532     -3.26771623     -2.04775739
  H      9.79446836     -2.63984369     -2.58218756
  H     11.03369489      0.89045130     -1.62823955
  H      9.62741160      0.25828878     -2.50334324
  C     10.33187381     -2.02129342     -0.57833189
  H     11.18491000     -2.12647986      0.10316632
  H      9.47253287     -2.55933409     -0.17218490
  C      8.81545244      0.40806951      3.50391879
  C      8.66630535      1.69932806      4.33760764
  C      9.01854470      2.83264115      3.35029819
  H      9.49527384      3.68745902      3.83888856
  C      9.93838256      2.13581853      2.35670462
  H     10.95625838      2.00561941      2.74790209
  H      9.96787083      2.59569651      1.36841810
  H      8.12695387      3.18750966      2.82363181
  H      9.36355337      1.69040641      5.18145975
  H      7.65649183      1.80431195      4.74315093
  O      9.33206958      0.82380237      2.20127521
  H      9.53073825     -0.29373858      3.94529534
  H      7.87634386     -0.11397391      3.31458588
 Mg      8.40787526      0.24462897      0.41653830
 Cl      8.11848258      2.23855857     -0.69741060
  C      6.93784805     -1.22030241      0.83909568
  C      5.63750065     -1.18422227      0.37501585
  H      5.26637431     -0.35852173     -0.23007076
  C      4.77956729     -2.28945251      0.71161263
  C      3.33392001     -2.37346834      0.29446408
  C      2.41198170     -1.46950116      1.13203777
  H      2.74288664     -0.42488526      1.09165173
  H      1.38781179     -1.52302559      0.74563738
  H      2.41318915     -1.77788177      2.18414669
  H      3.24818505     -2.08486468     -0.76071768
  H      2.98450965     -3.40857185      0.36280278
  C      5.46735409     -3.20178594      1.46873252
 Br      4.79973855     -4.83758394      2.17549230
  S      7.11713822     -2.71223919      1.75379878
84
S11B, -8660.2661 + 0.5895
  O     -1.18313150     -0.14379337      2.09817167
  C     -1.00183281     -1.13004358      3.15854592
  C     -2.32291782     -1.13059805      3.91985795
  H     -2.33915325     -0.32415204      4.66316766
  H     -2.49543923     -2.07653987      4.44155852
  C     -3.34095250     -0.86504953      2.80069644
  H     -4.29029815     -0.46016827      3.16378287
  H     -3.55021015     -1.78841694      2.25010448
  H     -0.13467981     -0.82236640      3.74286526
  H     -0.79708619     -2.10187737      2.69516819
  C     -2.59948870      0.12513660      1.89905278
  H     -2.78368872      1.16710246      2.18315395
  H     -2.82867604     -0.00633472      0.83845089
  C     -1.08643333      2.27441386     -1.21763349
  C     -1.02861910      3.80023017     -1.30513874
  C      0.10208694      4.14822120     -0.32252409
  H      0.05908027      5.18109270      0.03579169
  C     -0.12325741      3.13843619      0.79745368
  H     -0.87620540      3.47973303      1.51847146
  H      0.78330180      2.84985022      1.33348336
  H      1.07768776      3.97710656     -0.78875985
  H     -1.97535109      4.24489004     -0.97657937
  H     -0.82969815      4.14122795     -2.32503608
  O     -0.64093421      1.94794686      0.13685029
  H     -2.08804127      1.85742872     -1.34627009
  H     -0.39937293      1.79348904     -1.91852358
 Mg      0.26234005      0.08198708      0.51200676
 Cl      2.02958910      0.18431013      2.16648578
  C     -0.40483914     -1.49599845     -0.76474703
  C      0.03091753     -1.87192703     -2.02073529
  H      0.82020128     -1.32602396     -2.53348545
  C     -0.58258505     -3.02520951     -2.62375113
  C     -0.22696804     -3.53822265     -3.99589197
  C     -0.93986730     -2.77232081     -5.12470702
  H     -0.70654433     -1.70230424     -5.08269168
  H     -0.63372750     -3.14948256     -6.10791316
  H     -2.02665929     -2.88056076     -5.04104443
  H      0.85920937     -3.45484950     -4.13361358
  H     -0.47136124     -4.60357567     -4.07147161
  C     -1.53445434     -3.54383140     -1.78408686
 Br     -2.63718141     -5.06491252     -2.10511845
  S     -1.65817324     -2.64205880     -0.30024229
  O      5.17705512     -0.38171354     -1.42700368
  C      5.70117020      0.83717734     -2.01843276
  C      6.20530407      0.44118624     -3.40888299
  H      7.25293923      0.12166814     -3.36340736
  H      6.13315918      1.26665388     -4.12337749
  C      5.29953747     -0.75053077     -3.75762852
  H      5.72030554     -1.39948334     -4.53131250
  H      4.31622660     -0.40147138     -4.09204718
  H      6.48480629      1.22228709     -1.35977751
  H      4.88270675      1.56272715     -2.07431345
  C      5.17924651     -1.45798464     -2.41222749
  H      6.03812151     -2.10567394     -2.20534290
  H      4.26554717     -2.03749128     -2.27569627
  C      5.78610090      0.14929170      2.44841726
  C      6.15791636      1.30851531      3.37216996
  C      5.05773936      2.33811511      3.06935697
  H      5.33308435      3.35948825      3.34891191
  C      4.87482041      2.18043161      1.56310856
  H      5.60071819      2.77362062      0.99332565
  H      3.86524062      2.40337300      1.21256400
  H      4.12965791      2.06881929      3.58356552
  H      7.14467408      1.70923228      3.11247452
  H      6.18074887      0.99982227      4.42104400
  O      5.13829063      0.77307018      1.29171785
  H      6.63973706     -0.42355758      2.07921652
  H      5.06663898     -0.53289636      2.91032575
 Mg      3.78581805     -0.42301453      0.21280616
 Cl      2.23317856      0.91773089     -1.11580920
  C      3.90068746     -2.52281669      0.54084031
  C      2.92352452     -3.49119702      0.42577682
  H      1.89899173     -3.24496063      0.15146644
  C      3.31235722     -4.85823108      0.65606077
  C      2.35246745     -6.01837526      0.58655978
  C      1.51553284     -6.18183730      1.86778972
  H      0.92976558     -5.27815748      2.06971883
  H      0.81925696     -7.02356775      1.77310275
  H      2.16004508     -6.36546541      2.73449695
  H      1.67612671     -5.86664499     -0.26436846
  H      2.90432021     -6.94469385      0.39199982
  C      4.64657513     -4.92239892      0.96118025
 Br      5.65866289     -6.49298893      1.35000516
  S      5.39786477     -3.34879552      0.95826419
84
S11TS, -8660.2616 + 0.5950
  O     -1.20259634     -1.66732386      1.49356968
  C     -1.23859242     -3.07074544      1.88305723
  C     -2.51159545     -3.21859670      2.71230495
  H     -2.32627708     -2.93652599      3.75560399
  H     -2.89418159     -4.24348230      2.69933752
  C     -3.45511982     -2.21327589      2.03467378
  H     -4.27712438     -1.88562551      2.67830670
  H     -3.88234860     -2.64549555      1.12350385
  H     -0.31881704     -3.28682612      2.42783045
  H     -1.27501783     -3.68194205      0.97466365
  C     -2.51164052     -1.06370538      1.67510800
  H     -2.43543222     -0.32711694      2.48397904
  H     -2.78625857     -0.55525857      0.74780217
  C     -0.49080780      2.20860799      0.29772942
  C     -0.77406514      3.24874332      1.37756876
  C      0.22420310      2.85510322      2.47836969
  H     -0.05962654      3.22100945      3.46946269
  C      0.22321096      1.32812804      2.41051111
  H     -0.53711921      0.87820870      3.05805995
  H      1.20040877      0.89373420      2.63005576
  H      1.22570560      3.23338505      2.24949238
  H     -1.80603389      3.16021928      1.73781266
  H     -0.62944707      4.26949200      1.01141737
  O     -0.12926854      1.00260865      1.03010910
  H     -1.34861060      1.96406756     -0.33304703
  H      0.35441500      2.48651365     -0.33959833
 Mg      0.31504541     -0.84082121      0.11830528
 Cl      3.91356194      1.54816730      2.25064953
  C     -0.76812482     -1.28413978     -1.68597035
  C     -0.54297296     -0.94782641     -3.00641200
  H      0.30079907     -0.32563340     -3.29706594
  C     -1.45379580     -1.46103665     -3.99531518
  C     -1.35058383     -1.14472691     -5.46524471
  C     -1.87433901      0.26098309     -5.81019347
  H     -1.32398710      1.03211829     -5.25934431
  H     -1.76825390      0.46734464     -6.88221712
  H     -2.93358116      0.35527369     -5.54733491
  H     -0.29912950     -1.22180323     -5.77319786
  H     -1.90387525     -1.88948566     -6.04765776
  C     -2.41650080     -2.22903445     -3.39323481
 Br     -3.85836423     -3.14361827     -4.24903292
  S     -2.20112182     -2.31187948     -1.66829733
  O      5.28839211     -1.02768854      0.21669308
  C      5.58958834     -1.83650424     -0.95789355
  C      6.83160561     -2.62786103     -0.56394166
  H      7.73502699     -2.02633755     -0.71925580
  H      6.93210748     -3.55021295     -1.14324711
  C      6.59233266     -2.88295493      0.93353903
  H      7.51192985     -3.09936015      1.48432062
  H      5.90422583     -3.72167328      1.07230034
  H      5.73407394     -1.15159036     -1.79672859
  H      4.72903246     -2.48329459     -1.15452482
  C      5.93490864     -1.58667217      1.40853313
  H      6.66100925     -0.84625941      1.75804467
  H      5.16865187     -1.73121682      2.17046676
  C      6.51830090      2.11652958     -0.03972069
  C      6.49750879      3.66089931      0.01696889
  C      5.18842671      4.04621259     -0.70545177
  H      5.26830046      4.98379435     -1.26348828
  C      4.94223525      2.84497922     -1.61048970
  H      5.58532765      2.86163799     -2.50065608
  H      3.90742622      2.68324683     -1.91220642
  H      4.36921894      4.13539207      0.01500174
  H      7.36887765      4.07456571     -0.50067077
  H      6.51391041      4.02143873      1.04819428
  O      5.33079576      1.71536443     -0.78414521
  H      7.39713383      1.73118268     -0.56854000
  H      6.44590491      1.65511360      0.94542266
 Mg      3.90910025      0.48022958      0.21392443
 Cl      2.23221625      0.61811146     -1.38403484
  C      1.94721579     -1.98861028      1.01135935
  C      2.33909528     -3.16104688      0.38134414
  H      2.17214995     -3.31944778     -0.68417875
  C      2.94625778     -4.18722156      1.18699172
  C      3.37029046     -5.53370096      0.65515022
  C      2.21775776     -6.55418730      0.62969067
  H      1.38523246     -6.18993317      0.01784509
  H      2.55394160     -7.51085170      0.21310098
  H      1.83908844     -6.73643302      1.64111040
  H      3.75904651     -5.40952933     -0.36437373
  H      4.19121248     -5.93447109      1.26127259
  C      3.01818453     -3.76846352      2.49341883
 Br      3.79229198     -4.72824811      3.94934758
  S      2.36030194     -2.16824078      2.70945085
84
S11C, -8660.2573 + 0.5892
    O     -1.78953312     -2.18636999      1.49751317
  C     -1.96902052     -3.32553921      2.40025726
  C     -3.34468405     -3.91938848      2.05959356
  H     -4.10047823     -3.57534359      2.77438992
  H     -3.33208140     -5.01253191      2.08732206
  C     -3.64266301     -3.35890611      0.65729824
  H     -4.71226959     -3.31401795      0.43269755
  H     -3.15128686     -3.95501567     -0.11951439
  H     -1.89923247     -2.96158735      3.42923050
  H     -1.14034180     -4.01129902      2.21404405
  C     -3.00172430     -1.97890436      0.72511864
  H     -3.63654703     -1.25536654      1.25362432
  H     -2.70153001     -1.57298164     -0.24277758
  C     -0.34723100      1.52705968      0.83444210
  C     -0.63027294      2.53285169      1.94295280
  C      0.50587132      2.24723648      2.93865296
  H      0.27764433      2.57859589      3.95588860
  C      0.66850309      0.72813543      2.85963930
  H      0.05460703      0.19748148      3.59527527
  H      1.70858862      0.40771176      2.94124008
  H      1.43333867      2.73170302      2.61958758
  H     -1.60926934      2.34044366      2.39841115
  H     -0.62039734      3.56068827      1.56925921
  O      0.17743890      0.35223945      1.52989473
  H     -1.22985330      1.20892007      0.27477763
  H      0.41602741      1.88504584      0.13642143
 Mg      0.11656551     -1.58441698      0.81146697
 Cl      4.18439063      1.88002787      2.08924989
  C     -0.08838723     -1.54571685     -1.32201299
  C      0.08495528     -0.55924016     -2.27523078
  H      0.35692387      0.46129948     -2.01135234
  C     -0.07838879     -0.93069440     -3.65722802
  C      0.05820931      0.04128096     -4.80172077
  C     -1.21267849      0.87768573     -5.03336052
  H     -1.47784091      1.44392667     -4.13365887
  H     -1.06350421      1.59156677     -5.85186249
  H     -2.06229008      0.23560541     -5.29011756
  H      0.89678357      0.71765586     -4.59211033
  H      0.30783727     -0.50221710     -5.71972607
  C     -0.39465717     -2.26099691     -3.75147449
 Br     -0.71017509     -3.24865111     -5.35401559
  S     -0.48003936     -3.02904915     -2.18919367
  O      4.27547503     -0.16871845     -0.71217596
  C      3.90272261     -0.72634710     -2.01676441
  C      4.67196777     -2.03887019     -2.09890106
  H      5.69949730     -1.86452388     -2.44097912
  H      4.19730177     -2.74439642     -2.78653363
  C      4.65089702     -2.51896356     -0.63973748
  H      5.44534968     -3.23519795     -0.41112136
  H      3.69150647     -2.98656767     -0.40014168
  H      4.17406284      0.01143224     -2.77502468
  H      2.81911355     -0.87459469     -2.02735125
  C      4.81267482     -1.22447637      0.15742557
  H      5.86137187     -0.98025550      0.35629405
  H      4.25485271     -1.21066389      1.09478793
  C      6.97683780      2.86488352      0.09578733
  C      7.82659511      3.96046222     -0.56262045
  C      6.84932401      4.63004903     -1.54523902
  H      7.35416254      5.13708626     -2.37261829
  C      6.01003861      3.44878659     -2.01406357
  H      6.52939295      2.85593196     -2.77793097
  H      5.00669761      3.69837718     -2.36224141
  H      6.21493394      5.35973899     -1.02971703
  H      8.66959097      3.52111614     -1.10738223
  H      8.23161633      4.65676593      0.17693330
  O      5.85624353      2.62918409     -0.81989144
  H      7.51386550      1.92111411      0.22576179
  H      6.54650603      3.16153045      1.05399139
 Mg      4.07047728      1.79030728     -0.19530149
 Cl      2.49616998      2.72107340     -1.57857576
  C      1.46100722     -2.89461212      1.84177888
  C      1.84713990     -4.14357896      1.38517542
  H      1.51740280     -4.53411832      0.42209514
  C      2.72622770     -4.91624250      2.22312201
  C      3.20910495     -6.30252150      1.87863608
  C      2.21936100     -7.40322904      2.30126214
  H      1.24270503     -7.25608392      1.82617270
  H      2.59072475     -8.39411032      2.01420800
  H      2.06950669     -7.39623236      3.38632399
  H      3.37127543     -6.36310882      0.79450057
  H      4.17940409     -6.48776840      2.35311242
  C      3.01266719     -4.21716189      3.36753862
 Br      4.14443789     -4.77663551      4.79062231
  S      2.22401254     -2.66324903      3.40308208

