23
diphenyl ether
O         -0.00006       -1.17293        0.00048
C         -1.20086       -0.49587       -0.03636
C         -1.39316        0.65015       -0.80281
C         -2.25906       -1.05974        0.66799
C          1.20079       -0.49593        0.03674
C         -2.65341        1.23369       -0.84903
C         -3.71810        0.67984       -0.14689
C          2.65394        1.23313        0.84940
C          2.25854       -1.05952       -0.66853
C          1.39363        0.64968        0.80366
C          3.71818        0.67954        0.14637
C          3.51485       -0.47056       -0.60811
C         -3.51530       -0.47065        0.60712
H         -0.56908        1.07515       -1.35748
H          0.56990        1.07448        1.35906
H          4.69649        1.13799        0.18912
H         -2.08336       -1.95412        1.24911
H          2.80356        2.12264        1.44695
H          4.33592       -0.91159       -1.15749
H         -4.69634        1.13837       -0.19003
H         -2.80263        2.12350       -1.44622
H          2.08242       -1.95361       -1.24997
H         -4.33669       -0.91192        1.15580
27
4,4'-dinitrodiphenyl ether
O          0.00000        1.61933       -0.00000
C         -2.24601        1.55924       -0.68907
H         -2.05464        2.46925       -1.23872
N         -5.04289       -0.79192        0.07931
O         -5.18256       -1.82636        0.71545
C         -3.50674        0.98953       -0.66486
H         -4.33372        1.43259       -1.19712
C         -3.70445       -0.18045        0.05602
C         -2.67221       -0.78539        0.75959
H         -2.86773       -1.68626        1.31985
C         -1.20197        0.95538        0.00774
C         -1.41135       -0.21292        0.73919
H         -0.60144       -0.66285        1.29380
O         -5.93406       -0.22850       -0.53910
C          2.24602        1.55926        0.68903
H          2.05465        2.46928        1.23867
N          5.04289       -0.79192       -0.07931
O          5.18255       -1.82639       -0.71540
C          3.50675        0.98955        0.66483
H          4.33374        1.43262        1.19706
C          3.70445       -0.18045       -0.05602
C          2.67220       -0.78541       -0.75957
H          2.86772       -1.68629       -1.31981
C          1.20198        0.95538       -0.00774
C          1.41135       -0.21293       -0.73916
H          0.60143       -0.66288       -1.29376
O          5.93406       -0.22850        0.53910
29
4,4'-oxydibenzoic acid
O          5.29818       -1.86102       -0.74698
O          0.00001        1.63044        0.00001
O         -6.00886       -0.18885       -0.56883
O         -5.29823       -1.86089        0.74711
C         -3.72980       -0.18967        0.07474
O          6.00890       -0.18878        0.56866
C          2.66911       -0.77282       -0.77072
H          2.85335       -1.67487       -1.33641
C         -1.20200        0.96367        0.01338
C          1.40811       -0.20314       -0.74775
H          0.59394       -0.65107       -1.29826
C          2.25048        1.56069        0.68027
H          2.06289        2.46966        1.23364
C          3.72980       -0.18970       -0.07474
C          3.50941        0.98530        0.64726
H          4.32533        1.44322        1.18578
C         -2.25041        1.56058       -0.68046
H         -2.06277        2.46944       -1.23397
C         -3.50935        0.98519       -0.64745
H         -4.32522        1.44301       -1.18612
C         -1.40817       -0.20299        0.74797
H         -0.59405       -0.65083        1.29862
C          5.05561       -0.84629       -0.13868
C          1.20200        0.96366       -0.01337
C         -2.66918       -0.77267        0.77092
H         -2.85347       -1.67462        1.33676
C         -5.05562       -0.84625        0.13868
H          6.82499       -0.69731        0.45973
H         -6.82495       -0.69736       -0.45989
27
bis(2-nitrophenyl)sulfane
S         -0.00002       -0.98036       -0.00014
O          2.35513       -2.29657        0.54141
O          4.02408       -1.23554        1.43170
O         -2.35529       -2.29650       -0.54142
O         -4.02431       -1.23541       -1.43152
N          3.04047       -1.29751        0.70863
N         -3.04063       -1.29743       -0.70854
C          1.32594        0.15605       -0.39625
C          2.65798       -0.08824       -0.03267
C          3.68889        0.78315       -0.36977
C          3.41714        1.91571       -1.11323
C          2.10626        2.17175       -1.50733
C          1.08345        1.30855       -1.15427
C         -1.32591        0.15608        0.39613
C         -2.65800       -0.08816        0.03270
C         -3.68884        0.78326        0.36992
C         -3.41696        1.91581        1.11335
C         -2.10603        2.17181        1.50730
C         -1.08329        1.30857        1.15413
H          4.68929        0.54535       -0.04246
H          4.21747        2.58588       -1.39238
H          1.87912        3.04456       -2.10439
H          0.07496        1.52225       -1.47492
H         -4.68929        0.54550        0.04273
H         -4.21724        2.58602        1.39258
H         -1.87880        3.04461        2.10433
H         -0.07475        1.52224        1.47466
23
diphenylselane
Se        -0.00001        1.47048       -0.00000
C          1.49352        0.24282        0.06379
C          2.60579        0.51878       -0.72846
H          2.58874        1.35910       -1.40914
C          3.73338       -0.29232       -0.65125
H          4.59444       -0.06947       -1.26744
C          3.74799       -1.39112        0.19836
H          4.62146       -2.02688        0.25081
C          2.63204       -1.67100        0.98115
H          2.63713       -2.52324        1.64800
C          1.51135       -0.85250        0.92621
H          0.65567       -1.06510        1.55155
C         -1.49351        0.24279       -0.06379
C         -1.51131       -0.85259       -0.92614
H         -0.65559       -1.06523       -1.55142
C         -2.63200       -1.67108       -0.98108
H         -2.63707       -2.52336       -1.64788
C         -3.74799       -1.39113       -0.19836
H         -4.62146       -2.02690       -0.25083
C         -3.73341       -0.29229        0.65119
H         -4.59449       -0.06938        1.26732
C         -2.60581        0.51880        0.72839
H         -2.58879        1.35916        1.40902
23
diphenyltellane
Te        -0.02082       -1.41850       -0.01010
C          1.60684       -0.04120        0.07685
C          1.69767        0.90437        1.09872
H          0.92385        0.96713        1.85126
C          2.78455        1.76871        1.15249
H          2.84411        2.50386        1.94440
C          3.79848        1.68118        0.20378
H          4.64720        2.35010        0.25370
C          3.71673        0.73211       -0.80701
H          4.49977        0.66014       -1.55043
C          2.61986       -0.12192       -0.87768
H          2.55188       -0.84227       -1.68152
C         -1.60474        0.01119       -0.07320
C         -1.52646        1.15474       -0.86724
H         -0.63783        1.35442       -1.45000
C         -2.59263        2.04523       -0.91116
H         -2.52021        2.93388       -1.52463
C         -3.75124        1.79175       -0.18429
H         -4.58192        2.48328       -0.22712
C         -3.83473        0.64697        0.59833
H         -4.72978        0.44410        1.17181
C         -2.76206       -0.23682        0.66365
H         -2.82780       -1.11057        1.29844
24
diphenyliodonium chloride
C         -1.13522        0.85149       -0.05634
C         -2.40012        0.99774        0.48195
C         -2.97834        2.26397        0.45649
C         -2.30157        3.34023       -0.10380
C         -1.03518        3.15788       -0.64516
C         -0.43475        1.90219       -0.62430
H         -2.93321        0.14462        0.87540
H         -3.96642        2.39784        0.87542
H         -2.76204        4.31861       -0.12336
H         -0.50550        3.98835       -1.09199
H          0.55161        1.76738       -1.04019
C          1.78316       -0.24925        0.05993
C          2.59055       -0.33810       -1.06899
C          3.90875        0.10762       -1.01014
C          4.41225        0.63589        0.17222
C          3.60191        0.71623        1.30062
C          2.28666        0.26831        1.24945
H          2.20210       -0.74968       -1.99163
H          4.53776        0.04091       -1.88793
H          3.99495        1.12226        2.22333
H          5.43622        0.98142        0.21714
H          1.66340        0.32637        2.13206
Cl        -2.70054       -2.20720       -0.05283
I         -0.22827       -1.10832       -0.01060
24
diphenyliodonium bromide
I         -0.14194       -0.86479        0.00461
C         -0.49686        1.25625       -0.06666
C         -1.55849        1.76865        0.65561
C         -1.77643        3.14266        0.61102
C         -0.95180        3.96409       -0.14811
C          0.10153        3.41699       -0.87054
C          0.34166        2.04645       -0.83410
H         -2.21982        1.11742        1.20754
H         -2.60040        3.56288        1.17138
H         -1.13309        5.02973       -0.18148
H          0.74024        4.04962       -1.47185
H          1.16411        1.62357       -1.39071
C          2.02976       -0.53812        0.07491
C          2.79621       -0.93241       -1.01536
C          4.18381       -0.82609       -0.95355
C          4.79335       -0.33079        0.19235
C          4.01931        0.05593        1.28232
C          2.63414       -0.05250        1.22943
H          2.32513       -1.31942       -1.90974
H          4.78353       -1.13023       -1.80119
H          4.49356        0.43686        2.17713
H          5.87083       -0.24911        0.23920
H          2.03750        0.24323        2.08228
Br        -2.98959       -1.29592       -0.03745
24
diphenyliodonium iodide
I          0.09873       -0.74555        0.01578
C          2.30790       -0.71284        0.07870
C          3.00458       -1.24285       -0.99970
C          4.39420       -1.32576       -0.94261
C          5.07182       -0.88346        0.18662
C          4.36413       -0.36059        1.26483
C          2.97664       -0.27923        1.21730
H          2.47985       -1.58971       -1.88063
H          4.94202       -1.73519       -1.78103
H          6.15056       -0.94868        0.22974
H          4.89110       -0.02062        2.14660
H          2.43089        0.12217        2.06101
C          0.04963        1.40225       -0.06685
C         -0.86125        2.07157        0.72908
C         -0.88004        3.46214        0.67442
C         -0.01217        4.14634       -0.16809
C          0.88592        3.44421       -0.96273
C          0.92720        2.05374       -0.91646
H         -1.56254        1.53203        1.34853
H         -1.58380        4.00370        1.29156
H         -0.03922        5.22660       -0.20975
H          1.55635        3.97109       -1.62803
H          1.63080        1.50929       -1.52795
I         -3.00943       -0.81528       -0.02742
30
diphenyliodonium hexafluorophosphate
I         -0.48400       -0.51480       -0.31382
C         -0.63541        1.61040       -0.11725
C         -1.65818        2.27400       -0.77415
H         -2.38419        1.74706       -1.37538
C         -1.72877        3.65611       -0.63543
H         -2.51755        4.19940       -1.13743
C         -0.78578        4.33133        0.13149
H         -0.84259        5.40683        0.22813
C          0.23273        3.63227        0.76726
H          0.97153        4.15691        1.35694
C          0.32243        2.24734        0.65262
H          1.12128        1.69853        1.12873
C         -2.53122       -0.93927        0.04736
C         -3.35270       -1.25863       -1.02768
H         -2.96921       -1.26166       -2.03808
C         -4.68339       -1.58200       -0.78174
H         -5.33237       -1.83416       -1.60906
C         -5.17268       -1.58248        0.51882
H         -6.20738       -1.83553        0.70478
C         -4.33579       -1.26476        1.58365
H         -4.71581       -1.27150        2.59596
C         -3.00271       -0.94553        1.35553
H         -2.34853       -0.70970        2.18261
P          3.16349       -0.65439        0.07127
F          2.26757       -0.24451        1.39703
F          4.20343       -1.45509        0.98247
F          2.21615       -1.98672       -0.09374
F          3.97893        0.72517        0.21157
F          3.93512       -1.02529       -1.28412
F          2.00028        0.17879       -0.85727
28
diphenyliodonium perchlorate
I         -0.10788       -0.61209       -0.34493
C         -0.10591        1.52031       -0.15447
C          0.89124        2.09689        0.61265
H          1.66183        1.50058        1.08033
C          0.88411        3.48384        0.73623
H          1.65353        3.96027        1.32795
C         -0.09267        4.24675        0.10785
H         -0.08506        5.32322        0.21055
C         -1.07662        3.63239       -0.65807
H         -1.83348        4.22377       -1.15496
C         -1.09067        2.24854       -0.80043
H         -1.85286        1.76877       -1.39624
C         -2.20019       -0.81783        0.05007
C         -3.05740       -1.12755       -0.99979
H         -2.68386       -1.22321       -2.01002
C         -4.41046       -1.31848       -0.73492
H         -5.08445       -1.56108       -1.54518
C         -4.89037       -1.19870        0.56342
H         -5.94216       -1.34826        0.76536
C         -4.02121       -0.89243        1.60573
H         -4.39395       -0.80523        2.61719
C         -2.66696       -0.70588        1.35534
H         -1.99072       -0.47821        2.16745
Cl         3.23758       -0.95418        0.14160
O          2.34955       -0.19463       -0.84405
O          2.68785       -2.30766        0.26411
O          3.15742       -0.25210        1.42902
O          4.58674       -0.95883       -0.38529
28
diphenyliodonium tetrafluoroborate
B          3.17217       -1.27520        0.17643
F          2.96988       -0.63716        1.41026
F          2.50896       -0.41823       -0.82560
F          4.49239       -1.39577       -0.14651
F          2.48268       -2.49065        0.14989
C         -2.07617       -0.71162        0.03976
C          0.20232        1.47920       -0.14772
C         -2.96488       -0.90460       -1.01176
C          1.24936        1.94635        0.62780
C         -4.32554       -0.99704       -0.73472
C          1.37656        3.32648        0.76458
C         -4.77959       -0.89584        0.57453
C          0.47968        4.18694        0.14343
C         -3.87764       -0.70734        1.61673
C         -0.55792        3.67946       -0.63044
C         -2.51549       -0.61993        1.35607
C         -0.70520        2.30544       -0.78929
H         -2.61036       -0.98640       -2.02962
H          1.95279        1.26931        1.09197
H         -5.02578       -1.14880       -1.54468
H          2.18770        3.71985        1.36159
H         -5.83780       -0.96846        0.78490
H          0.59145        5.25645        0.25767
H         -4.23081       -0.63531        2.63626
H         -1.25272        4.34708       -1.12133
H         -1.81321       -0.48472        2.16637
H         -1.50719        1.90877       -1.39397
I          0.01070       -0.64058       -0.36297
24
diphenylbromonium bromide
C         -0.52237        1.05939       -0.07651
C         -1.44223        1.53244        0.83632
C         -1.74638        2.88928        0.79133
C         -1.14760        3.71636       -0.15243
C         -0.23609        3.19581       -1.06287
C          0.09209        1.84328       -1.03227
H         -1.93870        0.86192        1.52071
H         -2.46482        3.29055        1.49253
H         -1.39872        4.76764       -0.18400
H          0.22138        3.83402       -1.80618
H          0.80166        1.43021       -1.73266
C          1.92466       -0.54475        0.07158
C          2.68515       -0.97918       -1.00046
C          4.07202       -0.87050       -0.92205
C          4.66634       -0.33999        0.21626
C          3.88122        0.08103        1.28564
C          2.49607       -0.02578        1.22181
H          2.21618       -1.39580       -1.88173
H          4.68225       -1.20179       -1.75150
H          4.34563        0.48803        2.17383
H          5.74308       -0.25802        0.27383
H          1.88204        0.29372        2.05266
Br        -2.84825       -1.47412       -0.02486
Br        -0.07824       -0.85316       -0.00987
28
diphenylchloranium tetrafluoroborate
B         -0.08980        2.91470       -0.08819
F         -0.06894        2.19274        1.15935
F         -1.22063        2.46578       -0.80433
F         -0.13594        4.26607        0.14319
F          1.07481        2.54306       -0.79577
C          1.47487       -0.84234       -0.33658
C         -1.41974       -0.91914       -0.33185
C          1.99040       -2.03842       -0.80147
C         -1.96977       -0.21483        0.72028
C          3.13857       -2.51525       -0.18078
C         -3.08914       -0.78157        1.32409
C          3.72131       -1.79253        0.85609
C         -3.60802       -1.98804        0.86803
C          3.16909       -0.58944        1.28054
C         -3.02168       -2.65352       -0.20427
C          2.01880       -0.08355        0.68032
C         -1.90261       -2.11603       -0.82871
H          1.52814       -2.57490       -1.61630
H         -1.54982        0.73084        1.03751
H          3.57632       -3.44574       -0.51391
H         -3.55599       -0.26375        2.15006
H          4.61692       -2.16850        1.33129
H         -4.48085       -2.41104        1.34607
H          3.63206       -0.02757        2.07944
H         -3.43397       -3.58650       -0.56202
H          1.57078        0.85574        0.97587
H         -1.43876       -2.60737       -1.67068
Cl         0.00752       -0.18092       -1.15955
14
dichloro(phenyl)-l3-iodane
C          0.97924       -0.00003        0.00000
C          1.64167       -0.00018       -1.21727
C          3.03199       -0.00016       -1.20602
C          3.72333       -0.00001       -0.00000
C          3.03200        0.00008        1.20602
C          1.64167        0.00007        1.21727
H          1.09911       -0.00025       -2.15069
H          3.57006       -0.00022       -2.14391
H          3.57007        0.00021        2.14390
H          1.09912        0.00019        2.15069
I         -1.13455        0.00002        0.00000
H          4.80465        0.00004       -0.00000
Cl        -1.12685       -2.51499        0.00006
Cl        -1.12675        2.51502       -0.00007
23
diphenylsulfane
C          1.41100        0.49806        0.05621
C          2.52492        0.82985       -0.71418
H          2.48160        1.68415       -1.37594
C          3.68120        0.06152       -0.63608
H          4.54099        0.32932       -1.23577
C          3.72691       -1.05246        0.19229
H          4.62302       -1.65572        0.24511
C          2.61155       -1.38871        0.95399
H          2.64050       -2.25228        1.60541
C          1.46165       -0.61362        0.89863
H          0.60549       -0.86894        1.50686
C         -1.41100        0.49784       -0.05625
C         -1.46105       -0.61470       -0.89754
H         -0.60449       -0.87071       -1.50492
C         -2.61095       -1.38984       -0.95292
H         -2.63939       -2.25408       -1.60347
C         -3.72684       -1.05284       -0.19237
H         -4.62291       -1.65617       -0.24518
C         -3.68169        0.06200        0.63490
H         -4.54190        0.33041        1.23372
C         -2.52549        0.83040        0.71304
H         -2.48264        1.68533        1.37401
S         -0.00010        1.59523        0.00012
37
Phenyl(Mesityl)chloranium tetrafluoroborate
B         -2.61097       -2.20497        0.13665
F         -2.65461       -1.49409       -1.09595
F         -2.81947       -1.24900        1.17277
F         -3.56525       -3.19125        0.17557
F         -1.30737       -2.73539        0.28370
C          1.37031       -0.16440        0.26079
C         -0.98235        1.54566        0.17548
C          2.35298        0.08318        1.21882
C         -2.25481        1.49667       -0.35473
C          3.66807       -0.08158        0.79061
C         -2.78868        2.70702       -0.79277
C          3.97947       -0.48364       -0.50735
C         -2.05515        3.88328       -0.69834
C          2.94022       -0.73112       -1.40109
C         -0.77107        3.87398       -0.16221
C          1.59899       -0.59114       -1.04716
C         -0.21205        2.68553        0.29406
H         -2.79097        0.56048       -0.43241
H          4.46684        0.10082        1.49797
H         -3.78316        2.71471       -1.21626
H         -2.48270        4.81322       -1.04694
H          3.16996       -1.05633       -2.40763
H         -0.19991        4.78916       -0.09199
H          0.78490        2.65965        0.70676
C          0.49989       -0.89421       -2.02210
H         -0.23593       -1.57862       -1.59881
H         -0.03734        0.01234       -2.30785
H          0.91358       -1.33533       -2.92598
C          2.05202        0.46618        2.64269
H          1.42709        1.35734        2.71001
H          1.52389       -0.33439        3.16312
H          2.97601        0.66319        3.18142
C          5.41097       -0.68687       -0.92330
H          6.08599       -0.04616       -0.35731
H          5.71679       -1.72124       -0.74815
H          5.54994       -0.48174       -1.98400
Cl        -0.33898       -0.04211        0.79468
37
Phenyl(Mesityl)bromonium tetrafluoroborate
B         -2.92808       -1.97567       -0.01563
F         -2.72810       -1.35489       -1.27876
F         -2.96818       -0.91824        0.95707
F         -4.09334       -2.69721        0.00929
F         -1.80261       -2.77347        0.26868
C          1.51792       -0.29969        0.19032
C         -0.89141        1.56886        0.12445
C          2.50097       -0.11225        1.16404
C         -2.04822        1.62327       -0.62749
C          3.82052       -0.23308        0.73300
C         -2.46766        2.88712       -1.03878
C          4.14539       -0.53860       -0.58714
C         -1.73849        4.02139       -0.70434
C          3.11319       -0.73422       -1.50068
C         -0.57489        3.91447        0.05079
C          1.76914       -0.63136       -1.14315
C         -0.13504        2.66883        0.48469
H         -2.59362        0.72413       -0.88046
H          4.61354       -0.09131        1.45630
H         -3.37044        2.97108       -1.62756
H         -2.07661        4.99473       -1.03235
H          3.35152       -0.98344       -2.52684
H         -0.00807        4.79733        0.31218
H          0.76531        2.57435        1.07210
C          0.68792       -0.86894       -2.16007
H         -0.06445       -1.57352       -1.80467
H          0.16266        0.05674       -2.40282
H          1.11855       -1.25693       -3.08032
C          2.20469        0.16906        2.61325
H          1.56972        1.04531        2.74561
H          1.68953       -0.67065        3.08267
H          3.12958        0.33966        3.15963
C          5.58212       -0.69293       -1.00642
H          6.23977       -0.05520       -0.41678
H          5.91414       -1.72441       -0.86530
H          5.71839       -0.44764       -2.05886
Br        -0.34589       -0.21655        0.73669
37
Phenyl(Mesityl)iodonium tetrafluoroborate
B          3.48398       -1.49023        0.26944
F          3.35854       -0.74763        1.45644
F          2.93347       -0.63928       -0.79241
F          4.78269       -1.79525       -0.02428
F          2.65531       -2.61771        0.32717
C         -1.72696       -0.46212       -0.00385
C          0.76853        1.51942       -0.23889
C         -2.58907       -0.70016       -1.08321
C          1.90421        1.92414        0.44141
C         -3.95879       -0.65726       -0.82585
C          2.16352        3.29151        0.49633
C         -4.46827       -0.39653        0.44262
C          1.30568        4.20200       -0.10867
C         -3.57053       -0.17062        1.48232
C          0.17341        3.75739       -0.78165
C         -2.19024       -0.20277        1.29431
C         -0.10712        2.39678       -0.85683
H          2.57015        1.20724        0.90090
H         -4.64386       -0.83475       -1.64539
H          3.04555        3.63533        1.01883
H          1.52019        5.26074       -0.05833
H         -3.95088        0.03452        2.47521
H         -0.49395        4.46311       -1.25721
H         -0.98690        2.04952       -1.37799
I          0.37629       -0.58434       -0.33500
C         -1.27895        0.04794        2.46567
H         -0.56409       -0.76379        2.60555
H         -0.70133        0.96484        2.33597
H         -1.85763        0.14750        3.38145
C         -2.11700       -1.00647       -2.48206
H         -1.44024       -0.24183       -2.86495
H         -1.58260       -1.95691       -2.52917
H         -2.96546       -1.07243       -3.15988
C         -5.95211       -0.39011        0.69180
H         -6.50640       -0.12092       -0.20650
H         -6.29409       -1.38034        1.00294
H         -6.21994        0.30935        1.48309
29
dibenzochlorol-5-ium methanesulphonate
C          1.19479        3.56442       -0.08563
C         -0.15305        3.26651        0.10641
C         -0.58955        1.95242        0.26857
C          0.39774        1.00064        0.22544
C          1.75561        1.22871        0.01879
C          2.14954        2.55942       -0.13419
C          2.56154        0.02102       -0.02813
C          1.81024       -1.13544        0.14240
C          2.31626       -2.41652        0.12577
C          3.68756       -2.53893       -0.07614
C          4.48383       -1.40651       -0.24905
C          3.93505       -0.13239       -0.22738
Cl         0.07418       -0.77800        0.39991
H          1.50082        4.59410       -0.20840
H         -0.88722        4.05938        0.12359
H         -1.62992        1.68954        0.39581
H          3.19129        2.79823       -0.29666
H          1.68293       -3.28185        0.25620
H          4.13379       -3.52292       -0.10090
H          5.54701       -1.52442       -0.40513
H          4.56471        0.73520       -0.36695
O         -3.51007        0.81034       -0.74962
S         -3.15870       -0.51246       -0.21157
O         -2.59508       -1.46318       -1.18105
O         -2.28128       -0.38958        1.01152
C         -4.68488       -1.23922        0.40925
H         -5.36377       -1.34716       -0.43295
H         -5.10462       -0.57123        1.15658
H         -4.45355       -2.20888        0.84203
29
dibenzoiodol-5-ium methanesulphonate
C          4.79465       -0.87483        0.30186
C          4.16993       -2.11797        0.22509
C          2.79074       -2.19445        0.07187
C          2.06295       -1.01748        0.00094
C          2.66415        0.24201        0.07625
C          4.05428        0.29446        0.22907
C          1.77101        1.39960       -0.00441
C          0.40003        1.16854       -0.15629
C         -0.55983        2.15731       -0.20975
C         -0.11943        3.47438       -0.12289
C          1.23636        3.75978        0.01203
C          2.17102        2.73902        0.07400
I         -0.04635       -0.90242       -0.26164
H          5.86808       -0.82007        0.42043
H          4.75521       -3.02527        0.28488
H          2.30422       -3.15900        0.01223
H          4.55844        1.24868        0.29229
H         -1.60997        1.92130       -0.29590
H         -0.84677        4.27342       -0.15499
H          1.56559        4.78779        0.07764
H          3.21878        2.97756        0.19040
C         -4.82565       -0.87069       -0.52904
S         -3.36673       -0.23997        0.31036
O         -3.65009        1.14230        0.69438
O         -3.03231       -1.17427        1.38608
O         -2.29776       -0.28465       -0.79274
H         -5.64088       -0.85212        0.18988
H         -4.62472       -1.88678       -0.85657
H         -5.04349       -0.22278       -1.37332
29
dibenzobromol-5-ium methanesulphonate
C          4.03748        0.19602       -0.06037
C          4.73737       -0.99975       -0.12010
C          4.06827       -2.22291       -0.12178
C          2.67924       -2.26390       -0.05924
C          2.00976       -1.05799       -0.00495
Br         0.08090       -0.90376        0.15863
C          0.37449        1.02988        0.07682
C          1.73695        1.32437        0.04380
C          2.64118        0.18310       -0.00068
C          2.07731        2.67986        0.01726
C          1.08211        3.64519        0.00464
C         -0.26296        3.28430       -0.00535
C         -0.64836        1.94519        0.02857
H          5.81734       -0.98262       -0.16741
H          4.57193        1.13586       -0.06204
H          4.62720       -3.14682       -0.17218
H          2.15064       -3.20677       -0.05794
H          3.11834        2.97097       -0.00314
H          1.35617        4.69095       -0.01751
H         -1.03237        4.04207       -0.05083
H         -1.68977        1.65456       -0.03999
O         -2.21802       -0.61718        0.82319
S         -3.34631       -0.36722       -0.16075
O         -3.72921        1.05299       -0.16329
O         -3.05466       -0.95719       -1.47017
C         -4.73347       -1.27078        0.54415
H         -4.93276       -0.87488        1.53605
H         -4.47024       -2.32398        0.59010
H         -5.58800       -1.11674       -0.10982
26
dibenzoiodol-5-ium tetrafluoroborate
C          1.82489        3.67697        0.00000
C          0.43222        3.67451       -0.00007
C         -0.27103        2.47459       -0.00008
C          0.47083        1.30988       -0.00002
C          1.86881        1.25803        0.00005
C          2.53672        2.48828        0.00006
C          2.50425       -0.05956        0.00009
C          1.65427       -1.17126        0.00004
C          2.11638       -2.47643        0.00006
C          3.48986       -2.68796        0.00012
C          4.36418       -1.60321        0.00016
C          3.88198       -0.30404        0.00015
I         -0.38373       -0.62049       -0.00003
H          2.35949        4.61676        0.00000
H         -0.11533        4.60651       -0.00011
H         -1.34928        2.44638       -0.00014
H          3.61735        2.51054        0.00011
H          1.43469       -3.31553        0.00003
H          3.87524       -3.69797        0.00014
H          5.43156       -1.77517        0.00021
H          4.57734        0.52358        0.00017
B         -3.70664       -0.33292       -0.00005
F         -4.41325       -0.10992       -1.14917
F         -4.41301       -0.10970        1.14918
F         -2.54396        0.62135       -0.00024
F         -3.09651       -1.60657        0.00003
26
dibenzobromol-5-ium tetrafluoroborate
C          3.70308       -0.00351        0.27928
C          4.29884       -1.25523        0.31139
C          3.54399       -2.41520        0.14303
C          2.17051       -2.33872       -0.06279
C          1.61206       -1.07778       -0.08959
Br        -0.26666       -0.74856       -0.36364
C          0.15701        1.13903       -0.19314
C          1.52181        1.32225        0.01953
C          2.32510        0.10874        0.07462
C          1.95145        2.64433        0.16818
C          1.03310        3.68124        0.10616
C         -0.32252        3.43030       -0.09915
C         -0.79410        2.12920       -0.25314
H          5.36514       -1.33248        0.47131
H          4.30285        0.88562        0.41420
H          4.02265       -3.38369        0.17357
H          1.57337       -3.22985       -0.19029
H          2.99858        2.85380        0.33621
H          1.37451        4.70008        0.22501
H         -1.02729        4.24884       -0.13514
H         -1.83597        1.89390       -0.40280
B         -3.33554       -0.61830        0.26386
F         -2.65511       -0.06377       -0.91601
F         -2.84112        0.11003        1.35431
F         -2.92339       -1.95304        0.35365
F         -4.68762       -0.48577        0.10690
26
dibenzochlorol-5-ium tetrafluoroborate
C          4.10309       -1.50309        0.23560
C          3.26145       -2.59907        0.04399
C          1.89634       -2.41944       -0.15795
C          1.45091       -1.11693       -0.15597
C          2.24420        0.01020        0.03424
C          3.60905       -0.20646        0.23332
C          1.48872        1.25124        0.00263
C          0.12565        1.07336       -0.21198
C         -0.83208        2.05506       -0.26296
C         -0.35514        3.35270       -0.09191
C          1.00115        3.60205        0.11841
C          1.92414        2.56758        0.16903
Cl        -0.25678       -0.67606       -0.39613
H          5.15997       -1.66765        0.39147
H          3.66609       -3.60096        0.05400
H          1.22543       -3.25343       -0.30147
H          4.27410        0.63158        0.38767
H         -1.87198        1.81255       -0.41892
H         -1.05790        4.17322       -0.11845
H          1.33926        4.62038        0.25001
H          2.97130        2.77388        0.34033
B         -3.23593       -0.76071        0.18043
F         -2.73254       -2.07070        0.16273
F         -2.69157       -0.06761        1.28083
F         -4.60535       -0.72197        0.16926
F         -2.71124       -0.09486       -1.00074
















