48
Dimer-1
Mn         1.18610        0.00828       -0.01700
Mn        -1.18597       -0.00842        0.01702
O          0.01358       -0.05122        1.27899
O         -0.01350        0.05106       -1.27898
C         -2.16653        1.59729        0.07235
C         -2.71130        2.08967        1.28189
C         -2.41766        2.28735       -1.13795
C         -3.54487        3.21461        1.27396
H         -2.49300        1.59017        2.23900
C         -3.25464        3.41244       -1.15090
H         -1.96347        1.94268       -2.08079
C         -3.81682        3.86630        0.05553
H         -3.98351        3.59976        2.20573
H         -3.46588        3.94975       -2.08667
C         -2.39164       -1.48606        0.02931
C         -1.89989       -2.74704        0.44278
C         -3.73216       -1.37929       -0.41001
C         -2.72544       -3.87816        0.42399
H         -0.85791       -2.85517        0.78644
C         -4.56398       -2.50754       -0.43893
H         -4.14027       -0.40750       -0.72782
C         -4.05429       -3.74947       -0.02056
H         -2.35189       -4.85977        0.74891
H         -5.60794       -2.43287       -0.77583
C          2.39159        1.48608       -0.02927
C          1.89943        2.74720       -0.44183
C          3.73241        1.37925        0.40913
C          2.72485        3.87841       -0.42302
H          0.85722        2.85538       -0.78477
C          4.56412        2.50759        0.43803
H          4.14082        0.40736        0.72625
C          4.05401        3.74965        0.02059
H          2.35098        4.86013       -0.74722
H          5.60830        2.43288        0.77422
C          2.16665       -1.59741       -0.07225
C          2.71108       -2.08994       -1.28188
C          2.41814       -2.28731        1.13807
C          3.54469       -3.21484       -1.27405
H          2.49248       -1.59056       -2.23899
C          3.25516       -3.41238        1.15092
H          1.96422       -1.94252        2.08100
C          3.81701       -3.86637       -0.05561
H          3.98308       -3.60011       -2.20589
H          3.46669       -3.94955        2.08670
Cl         5.08632        5.15308        0.04915
Cl         4.85042       -5.26989       -0.04712
Cl        -4.85019        5.26986        0.04693
Cl        -5.08674       -5.15279       -0.04912
48
Dimer-2
Mn        -1.14386       -0.01837        0.07054
Mn         1.14386       -0.01926       -0.07007
O          0.15076       -0.01342        1.32660
O         -0.15072       -0.01338       -1.32612
C          2.30323       -1.53089        0.06126
C          3.36398       -1.65742        0.98646
C          2.04636       -2.58207       -0.84946
C          4.17234       -2.80069        0.98560
H          3.56856       -0.85317        1.70944
C          2.85400       -3.72970       -0.85882
H          1.21133       -2.51191       -1.56493
C          3.91238       -3.82953        0.05975
H          5.00422       -2.90716        1.69664
H          2.66702       -4.54803       -1.56873
C          2.30792        1.49415        0.04779
C          1.86990        2.66945        0.70226
C          3.53344        1.51481       -0.65834
C          2.63147        3.84394        0.64545
H          0.92520        2.67162        1.26780
C          4.29886        2.68847       -0.72418
H          3.90756        0.60940       -1.16131
C          3.84177        3.84645       -0.07168
H          2.29844        4.75917        1.15564
H          5.25244        2.71101       -1.27105
C         -2.30647        1.49609       -0.04760
C         -3.53193        1.51799        0.65859
C         -1.86743        2.67088       -0.70231
C         -4.29629        2.69235        0.72425
H         -3.90686        0.61301        1.16173
C         -2.62794        3.84606       -0.64569
H         -0.92276        2.67209       -1.26792
C         -3.83820        3.84980        0.07151
H         -5.24982        2.71585        1.27117
H         -2.29411        4.76089       -1.15609
C         -2.30469       -1.52884       -0.06116
C         -2.04872       -2.58043        0.84934
C         -3.36562       -1.65420       -0.98630
C         -2.85742       -3.72731        0.85856
H         -1.21355       -2.51119        1.56474
C         -4.17502       -2.79674       -0.98560
H         -3.56951       -0.84963       -1.70911
C         -3.91596       -3.82599       -0.05996
H         -2.67115       -4.54595        1.56830
H         -5.00705       -2.90231       -1.69660
Cl        -4.78808        5.30954        0.14437
Cl        -4.92327       -5.24779       -0.05907
Cl         4.91838       -5.25226        0.05867
Cl         4.79296        5.30533       -0.14478
48
Dimer-3
Mn         1.31871        0.00009       -0.00019
Mn        -1.27372        0.00010       -0.00003
O         -0.23787       -0.34222       -1.25415
O         -0.23769        0.34238        1.25398
C         -2.38801       -1.49611        0.39868
C         -2.82544       -2.34564       -0.63940
C         -2.82688       -1.71200        1.72206
C         -3.72539       -3.38399       -0.36422
H         -2.46591       -2.20232       -1.66987
C         -3.72632       -2.74941        2.00254
H         -2.46747       -1.07319        2.54330
C         -4.17230       -3.57647        0.95569
H         -4.07962       -4.05172       -1.16242
H         -4.08091       -2.92852        3.02755
C         -2.38813        1.49629       -0.39855
C         -2.82787        1.71153       -1.72174
C         -2.82478        2.34639        0.63938
C         -3.72741        2.74887       -2.00217
H         -2.46911        1.07225       -2.54292
C         -3.72480        3.38470        0.36426
H         -2.46457        2.20355        1.66968
C         -4.17260        3.57653       -0.95545
H         -4.08269        2.92747       -3.02702
H         -4.07843        4.05288        1.16235
C          2.60125       -1.44208       -0.33160
C          3.80020       -1.65099        0.38588
C          2.19690       -2.41724       -1.27385
C          4.57513       -2.80097        0.17698
H          4.14423       -0.90603        1.11966
C          2.96663       -3.56967       -1.49639
H          1.26363       -2.28283       -1.84376
C          4.15257       -3.75309       -0.76692
H          5.50653       -2.96606        0.73756
H          2.65480       -4.32636       -2.23070
C          2.60135        1.44215        0.33129
C          2.19736        2.41709        1.27392
C          3.80014        1.65113       -0.38644
C          2.96729        3.56937        1.49658
H          1.26422        2.28264        1.84401
C          4.57526        2.80096       -0.17742
H          4.14392        0.90634       -1.12052
C          4.15307        3.75286        0.76686
H          2.65574        4.32589        2.23119
H          5.50654        2.96609       -0.73819
Cl         5.11659       -5.18311       -1.03640
Cl         5.11733        5.18269        1.03651
Cl        -5.28778       -4.86760        1.30128
Cl        -5.28817        4.86759       -1.30097
2
O2
O          0.00000        0.00000        0.60682
O          0.00000        0.00000       -0.60682
51
ArLi(THF)3
Li         1.21464       -0.11603        0.02715
C         -0.73262       -0.12366       -0.75128
C         -1.52510       -1.26240       -0.43547
C         -1.51319        1.01816       -1.08179
C         -2.93469       -1.28388       -0.41951
H         -1.02893       -2.21840       -0.16390
C         -2.92281        1.05653       -1.08291
H         -1.01088        1.96934       -1.35749
C         -3.62701       -0.10695       -0.74040
H         -3.50021       -2.19267       -0.15948
H         -3.47894        1.97166       -1.34071
Cl        -5.38674       -0.09074       -0.71421
C          1.79344       -2.54706       -1.28092
C          2.23573       -2.91207        1.01967
C          1.49069       -4.00812       -0.95992
H          2.71983       -2.44552       -1.89211
H          0.96480       -1.99964       -1.77742
C          2.37297       -4.24336        0.27457
H          1.36848       -2.92416        1.71874
H          3.14078       -2.63524        1.60027
H          0.41767       -4.12768       -0.70263
H          1.71888       -4.68917       -1.80248
H          2.05737       -5.10897        0.88900
H          3.42694       -4.41023       -0.03156
C          2.02463        1.69869       -2.10380
C          3.42041        2.01951       -0.31267
C          1.89273        3.19886       -1.80422
H          1.07961        1.19175       -2.38122
H          2.79885        1.50755       -2.88480
C          2.92769        3.44029       -0.67203
H          4.41693        1.81506       -0.76995
H          3.48629        1.81818        0.77452
H          2.08020        3.82097       -2.70058
H          0.86686        3.42275       -1.45123
H          3.76879        4.08325       -0.99698
H          2.45467        3.93339        0.19916
C          0.50427        1.94916        1.87965
C         -0.00717       -0.23345        2.63099
C         -0.68550        2.02993        2.83818
H          0.19720        2.20315        0.84166
H          1.35473        2.59900        2.17683
C         -1.27079        0.61535        2.73398
H          0.41773       -0.47640        3.63283
H         -0.17086       -1.17479        2.06848
H         -0.34333        2.24019        3.87345
H         -1.40371        2.82053        2.54651
H         -1.90499        0.33523        3.59735
H         -1.86602        0.50836        1.80459
O          2.00651       -1.91695        0.00535
O          2.45094        1.12329       -0.86003
O          0.94752        0.57116        1.89924
41
ClLi(THF)3
Li        -0.09699       -0.35862       -0.02821
C          2.38771       -1.59326        0.90884
C          2.49551       -1.43265       -1.38091
C          3.73415       -0.90814        0.65489
H          2.50089       -2.70096        0.98371
H          1.80892       -1.21046        1.77468
C          3.88690       -0.96358       -0.88936
H          2.08421       -0.84027       -2.22224
H          2.51931       -2.50441       -1.68696
H          3.68843        0.14138        1.00890
H          4.56718       -1.40495        1.18877
H          4.15144        0.02874       -1.30445
H          4.67712       -1.67141       -1.20758
C         -2.27920       -2.14381        0.33272
C         -2.62698       -0.90050       -1.56197
C         -3.47095       -1.25074        0.69707
H         -1.56257       -2.26316        1.16845
H         -2.59653       -3.13984       -0.05695
C         -3.78349       -0.49385       -0.62181
H         -2.95164       -1.69329       -2.27616
H         -2.18681       -0.06574       -2.14195
H         -4.33250       -1.83373        1.07630
H         -3.13947       -0.54842        1.48740
H         -4.76411       -0.77467       -1.05389
H         -3.79668        0.60055       -0.45465
C         -1.14692        2.24642       -0.44224
C          1.18354        2.07997       -0.78690
C         -0.47427        3.52516        0.06885
H         -1.61358        1.68719        0.39740
H         -1.89049        2.43113       -1.24646
C          0.94885        3.03852        0.37463
H          1.46475        2.61884       -1.72304
H          1.94826        1.30569       -0.57946
H         -0.46117        4.31158       -0.71515
H         -0.99140        3.93408        0.95832
H          1.69740        3.85321        0.42760
H          0.94816        2.45896        1.32173
O          1.61601       -1.27498       -0.26460
O         -1.59834       -1.42314       -0.71289
O         -0.08006        1.40783       -0.97498
Cl        -0.35931        0.08570        2.14454
29
B
Mn        -0.00175        0.73984        0.00684
C         -2.41732       -0.65352       -1.26149
C         -1.82490       -1.40797        0.93386
C         -3.68213       -0.83975       -0.43367
H         -2.30603       -1.42144       -2.05765
H         -2.31118        0.36166       -1.68829
C         -3.23871       -1.87710        0.60765
H         -1.83135       -0.59676        1.69414
H         -1.12482       -2.20668        1.24657
H         -3.92750        0.12137        0.06180
H         -4.54726       -1.16495       -1.04306
H         -3.88527       -1.89983        1.50642
H         -3.22440       -2.89713        0.16929
C          1.82881       -1.37691       -0.95051
C          2.40872       -0.65468        1.25936
C          3.22294       -1.88971       -0.60826
H          1.87313       -0.54843       -1.69044
H          1.11242       -2.14864       -1.29237
C          3.67905       -0.87179        0.44673
H          2.27077       -1.41522        2.05827
H          2.32023        0.36507        1.67856
H          3.17260       -2.91204       -0.17794
H          3.88181       -1.92401       -1.49752
H          4.52632       -1.22414        1.06600
H          3.95836        0.08470       -0.03959
O          1.31395       -0.82723        0.30299
O         -1.31688       -0.84148       -0.31583
Cl         1.70887        2.10742       -0.39353
Cl        -1.69413        2.11075        0.39209
49
C
Mn        -0.01705        0.62997       -0.06507
C         -1.39488       -0.70717       -0.10059
C         -1.70546       -1.50021        1.03832
C         -2.32176       -0.75680       -1.17893
C         -2.89877       -2.23390        1.13471
H         -0.98969       -1.56595        1.87568
C         -3.51618       -1.49080       -1.10471
H         -2.11167       -0.21788       -2.11969
C         -3.80771       -2.21762        0.06293
H         -3.12448       -2.83511        2.02806
H         -4.22103       -1.51575       -1.94941
C          1.43437       -0.62691       -0.16937
C          2.05970       -1.01239        1.04926
C          2.08311       -1.03254       -1.36774
C          3.29256       -1.68645        1.07954
H          1.57254       -0.79697        2.01714
C          3.31286       -1.70738       -1.35958
H          1.61335       -0.83066       -2.34587
C          3.92208       -2.02100       -0.13027
H          3.76280       -1.96914        2.03318
H          3.80173       -2.00747       -2.29843
Cl        -5.29862       -3.13541        0.16719
Cl         5.45744       -2.86723       -0.11100
C         -2.71062        1.95477        1.07141
C         -1.69457        3.29421       -0.50238
C         -3.79709        2.21364        0.00866
H         -2.79102        2.66240        1.92629
H         -2.68361        0.91580        1.44692
C         -3.04700        2.95265       -1.12990
H         -0.83854        3.34600       -1.20010
H         -1.74030        4.24521        0.07882
H         -4.22048        1.25899       -0.35458
H         -4.62225        2.82140        0.42830
H         -2.89770        2.27500       -1.99378
H         -3.57811        3.85467       -1.49087
C          1.63335        3.03319        0.99574
C          2.49556        2.33962       -1.01898
C          3.00469        2.45279        1.36091
H          0.82045        2.83037        1.71884
H          1.68474        4.13135        0.81213
C          3.61580        2.04892       -0.00829
H          2.61982        3.33112       -1.50948
H          2.37216        1.55673       -1.78951
H          3.62188        3.18807        1.91261
H          2.88422        1.55593        1.99883
H          4.53082        2.62253       -0.25196
H          3.86943        0.97183       -0.01544
O          1.27266        2.38117       -0.24354
O         -1.44379        2.20476        0.40969
49
TS-C
Mn         0.00014        0.94436       -0.00026
C         -0.93069       -0.76150        0.04047
C         -1.53592       -1.36674        1.18780
C         -1.62370       -0.92663       -1.21015
C         -2.76476       -2.02556        1.11449
H         -1.01633       -1.32936        2.15902
C         -2.86407       -1.57201       -1.28479
H         -1.16811       -0.56299       -2.14497
C         -3.44006       -2.11595       -0.12251
H         -3.21473       -2.47932        2.00987
H         -3.38914       -1.67228       -2.24647
C          0.93087       -0.76158       -0.04038
C          1.62392       -0.92672        1.21020
C          1.53615       -1.36664       -1.18778
C          2.86423       -1.57220        1.28484
H          1.16836       -0.56299        2.14500
C          2.76501       -2.02548       -1.11449
H          1.01660       -1.32915       -2.15902
C          3.44023       -2.11606        0.12250
H          3.38929       -1.67251        2.24651
H          3.21501       -2.47912       -2.00992
Cl        -4.98158       -2.94174       -0.21335
Cl         4.98173       -2.94188        0.21332
C         -2.44666        2.09427        1.50660
C         -1.93902        3.25769       -0.41087
C         -3.58056        1.73141        0.53611
H         -2.70932        2.95620        2.16057
H         -2.09593        1.25026        2.13045
C         -3.21991        2.49278       -0.76946
H         -1.18416        3.32741       -1.21778
H         -2.15908        4.28110       -0.02928
H         -3.59327        0.63992        0.35562
H         -4.56703        2.02374        0.94427
H         -3.01788        1.76941       -1.58386
H         -4.02077        3.17946       -1.10647
C          1.93802        3.25872        0.41011
C          2.44720        2.09420       -1.50631
C          3.21887        2.49432        0.77000
H          1.18259        3.32869        1.21646
H          2.15809        4.28198        0.02811
C          3.58041        1.73200       -0.53477
H          2.71025        2.95576       -2.16060
H          2.09703        1.24977       -2.12992
H          4.01941        3.18145        1.10686
H          3.01658        1.77158        1.58489
H          4.56718        2.02398       -0.94244
H          3.59293        0.64064       -0.35350
O          1.33833        2.49570       -0.66527
O         -1.33845        2.49542        0.66454
49
P-C
Mn         0.04613       -0.04133       -0.21078
C         -0.85353       -1.88502       -0.05905
C         -1.87076       -2.14329        0.91501
C         -1.23272       -1.30287       -1.36307
C         -3.19324       -1.78335        0.69184
H         -1.59210       -2.63642        1.85997
C         -2.61635       -0.94389       -1.55343
H         -0.65061       -1.54839       -2.27200
C         -3.53701       -1.13996       -0.54051
H         -3.97571       -1.97916        1.43798
H         -2.94945       -0.52717       -2.51621
C          0.60071       -1.93933        0.17852
C          1.06353       -1.20299        1.36592
C          1.58166       -2.38168       -0.77205
C          2.47064       -0.96363        1.52026
H          0.43071       -1.16425        2.26799
C          2.93318       -2.09632       -0.61334
H          1.24910       -2.95368       -1.65235
C          3.36181       -1.36189        0.53695
H          2.84820       -0.46117        2.42372
H          3.67616       -2.42936       -1.35141
Cl        -5.20345       -0.60170       -0.75316
Cl         5.07184       -0.95496        0.67582
C         -2.00511        1.25991        1.95932
C         -1.64777        2.59053        0.08393
C         -3.38916        1.80835        1.54936
H         -1.58161        1.80636        2.83120
H         -2.00319        0.17404        2.16805
C         -3.16264        2.42347        0.14806
H         -1.21096        2.54380       -0.93264
H         -1.31144        3.53505        0.57457
H         -4.14902        1.00530        1.49912
H         -3.74044        2.56635        2.27693
H         -3.50198        1.71739       -0.63428
H         -3.69876        3.38156        0.00507
C          1.92823        2.37900        0.23078
C          2.34934        1.28876       -1.85452
C          3.42837        2.39077       -0.03627
H          1.64205        1.94849        1.21040
H          1.47333        3.38993        0.13279
C          3.48635        2.26616       -1.56602
H          1.85015        1.45029       -2.83121
H          2.68082        0.23043       -1.78352
H          3.91703        3.30797        0.34573
H          3.91528        1.51298        0.43452
H          3.29699        3.24683       -2.05047
H          4.46052        1.88449       -1.92763
O          1.36332        1.52486       -0.80452
O         -1.13382        1.46496        0.82177
51
D
Mn        -0.25450       -0.81813       -0.46731
C         -1.21296        0.90867       -0.14937
C         -1.16473        1.97686       -1.07270
C         -2.01806        1.07397        1.00044
C         -1.87782        3.16626       -0.86017
H         -0.54868        1.88308       -1.98109
C         -2.72962        2.26240        1.24166
H         -2.12403        0.25011        1.72649
C         -2.65212        3.30413        0.30442
H         -1.83616        3.99153       -1.58594
H         -3.34865        2.38411        2.14271
C          1.47972        0.13856       -0.59096
C          2.47680       -0.46278       -1.39261
C          1.83038        1.28429        0.15447
C          3.78625        0.04262       -1.42930
H          2.21731       -1.34814       -1.99477
C          3.14138        1.79178        0.14195
H          1.07248        1.81325        0.75219
C          4.11486        1.16322       -0.64956
H          4.55534       -0.42842       -2.05884
H          3.40723        2.68171        0.73088
Cl        -3.53458        4.78829        0.58792
Cl         5.74942        1.78734       -0.67173
C         -3.27956       -1.49930       -0.79692
C         -2.06174       -3.27026        0.23118
C         -4.06709       -2.79912       -0.93694
H         -2.88215       -1.14281       -1.76889
H         -3.83163       -0.67539       -0.30547
C         -2.95617       -3.85397       -0.85454
H         -2.42878       -3.51115        1.25452
H         -1.00400       -3.57684        0.13815
H         -4.78490       -2.92340       -0.09888
H         -4.63957       -2.83660       -1.88390
H         -3.32100       -4.87089       -0.61153
H         -2.38864       -3.89426       -1.80656
C          1.53514       -2.62562        1.24117
C          0.55856       -0.86416        2.53252
C          2.24820       -2.53157        2.58698
H          2.18555       -2.31105        0.39963
H          1.10942       -3.62379        1.01773
C          1.99763       -1.06990        2.98429
H         -0.17908       -1.23579        3.27702
H          0.30852        0.17947        2.26508
H          1.79185       -3.22166        3.32685
H          3.32280       -2.78284        2.50187
H          2.13327       -0.87750        4.06598
H          2.66823       -0.39140        2.41790
O          0.42499       -1.67708        1.32938
O         -2.12980       -1.83330        0.04512
O         -0.56763       -1.00478       -2.21867
O          0.06758       -2.19485       -1.77202
51
TS-D
Mn        -0.13933       -0.84342       -0.59415
C         -0.81004        1.00764       -0.10183
C         -1.36959        1.86918       -1.08150
C         -1.30076        1.13341        1.22673
C         -2.36923        2.79279       -0.76297
H         -1.01813        1.79876       -2.12207
C         -2.30316        2.05087        1.56007
H         -0.91372        0.48093        2.02652
C         -2.83698        2.88322        0.56083
H         -2.79795        3.44586       -1.53680
H         -2.68190        2.12364        2.58985
C          1.06105        0.71686       -0.28015
C          1.68716        1.03777       -1.52072
C          1.78840        1.01007        0.90567
C          2.97952        1.57116       -1.57133
H          1.15002        0.83219       -2.46016
C          3.08049        1.54506        0.86410
H          1.32849        0.83617        1.89047
C          3.68133        1.81887       -0.37792
H          3.45551        1.79057       -2.53810
H          3.62679        1.76531        1.79294
Cl        -4.08554        4.03581        0.96713
Cl         5.29601        2.48429       -0.43393
C         -3.18209       -1.32458       -0.07028
C         -1.89453       -3.30410        0.16868
C         -3.99597       -2.52238       -0.56997
H         -2.97088       -0.59807       -0.87947
H         -3.64528       -0.78933        0.78238
C         -2.90611       -3.53699       -0.94305
H         -2.19670       -3.80209        1.12006
H         -0.86152       -3.59999       -0.09311
H         -4.64270       -2.92785        0.23625
H         -4.64837       -2.24954       -1.42187
H         -3.26992       -4.58196       -0.98955
H         -2.42761       -3.27119       -1.90742
C          2.37454       -2.37912        0.12057
C          1.00378       -2.19017        2.07389
C          3.08008       -3.05960        1.28778
H          2.86068       -1.42073       -0.16166
H          2.25108       -3.00271       -0.78513
C          2.46367       -2.33643        2.49499
H          0.39299       -3.08113        2.33682
H          0.50415       -1.29089        2.48492
H          2.84097       -4.14309        1.31536
H          4.18017       -2.95166        1.23106
H          2.57627       -2.88911        3.44758
H          2.92659       -1.33547        2.61437
O          1.03858       -2.08114        0.62710
O         -1.89454       -1.86900        0.36933
O         -0.79659       -0.74973       -2.29842
O         -0.16031       -1.99964       -2.08370
51
E
Mn        -0.53448       -0.27197       -0.36674
C         -0.01640        1.67658        0.16986
C         -0.74215        2.64930       -0.62037
C         -0.73224        1.06073        1.29393
C         -2.07091        2.93223       -0.39220
H         -0.20480        3.18568       -1.41610
C         -2.09823        1.42339        1.53996
H         -0.17373        0.61387        2.13177
C         -2.75700        2.28587        0.68746
H         -2.60847        3.66246       -1.01219
H         -2.62807        0.98805        2.39887
C          1.44994        1.51126        0.01294
C          2.04306        1.52407       -1.27798
C          2.30360        1.29250        1.12324
C          3.41490        1.31893       -1.45294
H          1.39568        1.64341       -2.15999
C          3.67859        1.08035        0.96018
H          1.88279        1.30704        2.13976
C          4.23285        1.09059       -0.33067
H          3.85699        1.31381       -2.45919
H          4.33151        0.92110        1.83056
Cl        -4.46281        2.61831        0.91821
Cl         5.94298        0.80198       -0.54297
C         -3.58795       -0.89933       -0.42714
C         -2.30227       -2.84488        0.01939
C         -4.30305       -2.12097       -1.00568
H         -3.23356       -0.21222       -1.22355
H         -4.19175       -0.32592        0.30327
C         -3.14511       -3.10406       -1.22238
H         -2.69757       -3.38516        0.91163
H         -1.23040       -3.09088       -0.10900
H         -5.03424       -2.53410       -0.27916
H         -4.85038       -1.87650       -1.93665
H         -3.46752       -4.15940       -1.31763
H         -2.55193       -2.81514       -2.11348
C          1.91573       -2.06893       -0.15487
C          0.86110       -2.06097        1.99453
C          2.63479       -3.05618        0.75715
H          2.53332       -1.17267       -0.37025
H          1.54616       -2.48493       -1.11071
C          2.31416       -2.49951        2.15218
H          0.14601       -2.89632        2.16501
H          0.57217       -1.21529        2.64873
H          2.21824       -4.07829        0.63942
H          3.72030       -3.10088        0.54514
H          2.44874       -3.23700        2.96680
H          2.95498       -1.61994        2.36743
O          0.74971       -1.63509        0.61615
O         -2.40033       -1.42106        0.25429
O         -0.99688        0.06822       -2.11526
O         -0.48950       -1.25233       -1.96901
