15
Toluene
C         -1.19841        1.20340        0.00211
C          0.19501        1.20080       -0.00937
C          0.91517        0.00021       -0.01230
C          0.19528       -1.20064       -0.00937
C         -1.19806       -1.20359        0.00211
C         -1.90144       -0.00015        0.00882
H         -1.73896        2.15329        0.00207
H          0.73759        2.15054       -0.01851
H          0.73808       -2.15027       -0.01852
H         -1.73840       -2.15360        0.00208
H         -2.99398       -0.00031        0.01495
C          2.41657        0.00009        0.00941
H          2.79564       -0.01024        1.04523
H          2.82768       -0.88559       -0.49658
H          2.82761        0.89549       -0.47910
11
Pyridine
C         -1.19693        0.67055       -0.00001
C         -1.13876       -0.72352        0.00006
C          1.13888       -0.72335        0.00006
C          1.19682        0.67074       -0.00001
C         -0.00011        1.38254       -0.00010
H         -2.16158        1.18273        0.00025
H         -2.06418       -1.31168        0.00030
H          2.06438       -1.31136        0.00030
H          2.16140        1.18306        0.00024
H         -0.00019        2.47554        0.00005
N          0.00011       -1.41143       -0.00016
14
2-Picoline
C          1.08128       -1.19919        0.00000
C          1.85935       -0.05561        0.00004
C         -0.16900        1.19417       -0.00005
C         -0.87334       -0.00999       -0.00007
H          1.54791       -2.17938        0.00001
H          2.93912       -0.12555        0.00009
H         -0.70792        2.13379       -0.00008
N         -0.24896       -1.18639       -0.00005
C         -2.36851       -0.02429        0.00004
H         -2.76550        0.48705        0.87993
H         -2.76574        0.48988       -0.87806
H         -2.73120       -1.05007       -0.00148
C          1.21175        1.17060        0.00001
H          1.77685        2.09484        0.00003
19
DMAP
C         -1.94146        1.12682       -0.00667
C         -0.56364        1.19186       -0.00667
C          0.18343       -0.00001        0.00006
C         -0.56366       -1.19186        0.00666
C         -1.94148       -1.12681        0.00664
H         -2.51167        2.05121       -0.01299
H         -0.08146        2.15828       -0.01447
H         -0.08149       -2.15829        0.01438
H         -2.51170       -2.05119        0.01290
N         -2.65082        0.00001       -0.00000
N          1.53935       -0.00001        0.00017
C          2.26107       -1.24638       -0.01181
H          3.32781       -1.04037       -0.04553
H          2.06007       -1.84337        0.88388
H          2.00934       -1.85238       -0.88785
C          2.26109        1.24637        0.01172
H          3.32782        1.04038        0.04562
H          2.06018        1.84304       -0.88421
H          2.00925        1.85270        0.88751
17
Isoquinoline
C         -1.25753        1.35357       -0.00000
C         -0.00780        0.69377        0.00000
C         -0.01094       -0.72293        0.00000
C         -1.26549       -1.36621        0.00000
C         -2.40491       -0.61276       -0.00000
H          1.20687        2.47476       -0.00000
H         -1.27522        2.44100       -0.00000
C          1.21763        1.39089        0.00000
C          1.22282       -1.40797       -0.00000
H         -1.32167       -2.44792        0.00000
H         -3.37977       -1.08738       -0.00000
C          2.39762       -0.70760       -0.00000
C          2.39835        0.70176        0.00000
H          1.22483       -2.49152       -0.00000
H          3.34188       -1.23820        0.00000
H          3.34086        1.23466        0.00000
N         -2.41090        0.73992       -0.00000
2
H2
H          0.00000        0.00000        0.38037
H          0.00000        0.00000       -0.38037
108
Compound 1
Zr        -0.85906       -1.59573       -0.44565
Cl        -2.26428       -2.69916        1.33762
P          1.15164       -2.62390        1.11098
P         -3.06720        0.06444       -0.25306
N          0.37387        0.15470        0.31319
C         -0.11789        1.44792        0.49340
C         -1.37588        1.87731        0.97240
C         -1.56385        3.24778        1.14547
H         -2.52321        3.57016        1.55841
C         -0.60072        4.23117        0.84144
C          0.63339        3.79382        0.37381
H          1.43366        4.49968        0.14778
C          0.87501        2.42430        0.23117
C          2.07303        1.69474       -0.07891
C          3.35666        2.13558       -0.40629
H          3.53442        3.20559       -0.52184
C          4.38540        1.21281       -0.56173
C          4.07382       -0.13769       -0.31807
H          4.88031       -0.87613       -0.35979
C          2.80329       -0.61757        0.00606
C          1.74381        0.31743        0.06349
C          2.71659       -2.08791        0.32614
H          3.57260       -2.37118        0.95934
H          2.81471       -2.68200       -0.59321
C         -2.49323        0.92893        1.28396
H         -3.32335        1.45490        1.77882
H         -2.16871        0.11897        1.96011
C         -0.94174        5.70765        1.05250
C         -2.15718        6.07772        0.18962
H         -1.94561        5.90513       -0.87711
H         -2.41783        7.14049        0.32072
H         -3.04290        5.48161        0.45505
C         -1.27061        5.95258        2.53220
H         -2.12779        5.34867        2.86538
H         -1.52113        7.01202        2.70385
H         -0.41198        5.69411        3.17059
C          0.22001        6.62101        0.66058
H          1.11591        6.42370        1.26859
H         -0.06223        7.67369        0.81587
H          0.49161        6.50124       -0.39934
C          5.81464        1.60354       -0.94101
C          6.20379        0.89060       -2.24433
H          6.15736       -0.20361       -2.13829
H          7.23156        1.15569       -2.54124
H          5.52513        1.17639       -3.06285
C          5.95287        3.11069       -1.15781
H          5.29225        3.46761       -1.96259
H          6.98792        3.35495       -1.44222
H          5.71689        3.67696       -0.24403
C          6.77872        1.18673        0.17913
H          6.51634        1.68471        1.12516
H          7.81454        1.46115       -0.07851
H          6.75548        0.10097        0.35520
C          1.46242       -4.43595        1.46661
H          2.03442       -4.44611        2.41213
C          0.15250       -5.18939        1.67659
H         -0.48109       -4.73289        2.44640
H          0.36315       -6.23040        1.97058
H         -0.44414       -5.20460        0.75264
C          2.31258       -5.12138        0.40062
H          1.84959       -5.05858       -0.59677
H          2.41148       -6.19138        0.64348
H          3.32749       -4.70653        0.33168
C          1.22424       -1.80378        2.79527
H          0.84670       -0.79237        2.57072
C          0.28492       -2.45570        3.80413
H         -0.73665       -2.55277        3.41176
H          0.24634       -1.83993        4.71687
H          0.64060       -3.45451        4.10377
C          2.63700       -1.68050        3.35344
H          3.11851       -2.66437        3.48343
H          2.59612       -1.20923        4.34863
H          3.28391       -1.05451        2.72283
C         -4.67784       -0.71220        0.27596
H         -4.35425       -1.21082        1.20467
C         -5.11019       -1.81519       -0.68363
H         -5.39110       -1.42038       -1.67270
H         -5.99005       -2.34006       -0.27827
H         -4.30783       -2.55433       -0.81220
C         -5.82066        0.23790        0.60677
H         -5.51405        1.06492        1.26342
H         -6.61778       -0.31659        1.12824
H         -6.26872        0.67212       -0.29918
C         -3.40374        1.48185       -1.42991
H         -2.37426        1.83899       -1.61200
C         -4.00862        1.03936       -2.75982
H         -3.40420        0.29307       -3.28789
H         -4.10454        1.91183       -3.42588
H         -5.01999        0.62633       -2.62400
C         -4.21282        2.65317       -0.87506
H         -5.29147        2.45076       -0.90601
H         -4.02749        3.54570       -1.49382
H         -3.94433        2.91705        0.15325
C          0.34238       -1.25902       -2.69365
C         -1.03198       -0.84036       -2.66442
H         -1.28514        0.15276       -3.03177
C         -2.05966       -1.88267       -2.62368
H         -3.08497       -1.65322       -2.91211
C         -1.73609       -3.16244       -2.23165
H         -2.51559       -3.92305       -2.14935
C         -0.40731       -3.44062       -1.77603
H         -0.14200       -4.44782       -1.46195
C          0.64818       -2.51600       -2.20418
H          1.68811       -2.84073       -2.18361
C          1.39361       -0.29515       -3.14142
H          1.23908        0.69051       -2.67635
H          1.33187       -0.16299       -4.23387
H          2.40454       -0.63374       -2.87997
104
1-py
Zr        -1.68019       -0.39480       -0.50703
Cl        -3.00523       -1.29146       -2.35189
P         -1.97953        2.15925       -1.09855
P         -0.86187       -2.88399        0.00519
N          0.46274        0.05956       -0.21676
C          1.58211       -0.76903       -0.40221
C          1.68961       -2.11904       -0.82115
C          2.97078       -2.66775       -0.89522
H          3.03740       -3.71080       -1.21727
C          4.16182       -1.98321       -0.58745
C          4.04329       -0.65873       -0.18680
H          4.92109       -0.06330        0.06708
C          2.77909       -0.07050       -0.10177
C          2.39158        1.26146        0.27233
C          3.15327        2.37136        0.63021
H          4.24156        2.27878        0.67063
C          2.52913        3.58395        0.91659
C          1.12842        3.61906        0.83111
H          0.60830        4.55372        1.04578
C          0.32571        2.52455        0.48727
C          0.97486        1.30414        0.18995
C         -1.15855        2.74572        0.45552
H         -1.37323        3.81664        0.59714
H         -1.65753        2.22039        1.29027
C          0.53832       -3.01723       -1.18326
H          0.90198       -4.05169       -1.28846
H          0.09757       -2.73063       -2.15635
C          5.50134       -2.71307       -0.69659
C          5.49889       -3.92226        0.25038
H          5.34827       -3.60184        1.29281
H          6.45732       -4.46298        0.19159
H          4.69830       -4.63464        0.00070
C          5.70786       -3.19211       -2.14070
H          4.91120       -3.88025       -2.46039
H          6.66836       -3.72338       -2.23884
H          5.71319       -2.34038       -2.83798
C          6.67327       -1.80752       -0.31722
H          6.73960       -0.92988       -0.97812
H          7.61950       -2.36299       -0.40567
H          6.59255       -1.45066        0.72087
C          3.36502        4.80900        1.29607
C          2.49927        6.04059        1.56493
H          1.91469        6.33054        0.67829
H          3.13987        6.89462        1.83323
H          1.80045        5.87510        2.39915
C          4.16988        4.49854        2.56626
H          3.49920        4.25834        3.40551
H          4.78712        5.36439        2.85583
H          4.84286        3.64058        2.42085
C          4.32838        5.13977        0.14691
H          5.00838        4.30217       -0.06776
H          4.94566        6.01733        0.39864
H          3.77284        5.36385       -0.77677
C         -3.62024        3.03376       -1.05785
H         -3.40337        4.11632       -1.01856
C         -4.41591        2.72397       -2.32180
H         -3.93382        3.11984       -3.22672
H         -5.41954        3.17403       -2.25761
H         -4.53899        1.63662       -2.45375
C         -4.39480        2.63569        0.19296
H         -4.61690        1.55836        0.19727
H         -5.35342        3.17785        0.22766
H         -3.85267        2.85987        1.12272
C         -0.96216        2.97122       -2.43432
H          0.05752        2.72476       -2.08564
C         -1.15810        2.29176       -3.78571
H         -1.08000        1.19701       -3.69947
H         -0.39027        2.63264       -4.49843
H         -2.14041        2.51785       -4.22704
C         -1.08763        4.48630       -2.50260
H         -2.08336        4.79948       -2.85431
H         -0.34834        4.89879       -3.20825
H         -0.90426        4.95989       -1.52585
C         -1.98892       -4.26746       -0.51918
H         -2.06873       -4.06014       -1.60205
C         -3.38687       -4.10898        0.07252
H         -3.39273       -4.24353        1.16366
H         -4.06319       -4.86331       -0.36043
H         -3.80525       -3.11860       -0.15319
C         -1.44369       -5.67719       -0.32913
H         -0.42617       -5.79745       -0.72905
H         -2.09081       -6.40116       -0.85024
H         -1.42744       -5.96186        0.73361
C         -0.11334       -3.20084        1.67906
H          0.39903       -2.23751        1.85945
C         -1.20397       -3.35517        2.73507
H         -1.97227       -2.57172        2.65841
H         -0.76312       -3.29171        3.74234
H         -1.70010       -4.33489        2.65742
C          0.93696       -4.30235        1.76292
H          0.50635       -5.29961        1.59706
H          1.38646       -4.30226        2.76944
H          1.75362       -4.14837        1.04420
C         -3.98871       -0.57253        1.59622
C         -4.60334       -0.48643        2.82245
C         -3.89229       -0.05316        3.95776
C         -2.54485        0.25728        3.76201
C         -1.96412        0.14376        2.51144
N         -2.66219       -0.25436        1.38700
H         -4.36559        0.02434        4.93641
H         -4.54365       -0.90539        0.71418
H         -5.65863       -0.76094        2.89064
H         -1.91403        0.58345        4.59249
H         -0.89697        0.34218        2.37298
104
CH-1
Zr         0.42218       -1.88462        0.00972
P          2.65130       -0.93036        1.21460
P         -2.25750       -2.14497       -0.35558
N         -0.04131        0.27692        0.20974
C         -1.29932        0.86571        0.43448
C         -2.52776        0.31198        0.86946
C         -3.60584        1.18264        1.03651
H         -4.54240        0.74010        1.38704
C         -3.57054        2.56539        0.77857
C         -2.36350        3.09418        0.33824
H         -2.25839        4.15719        0.11837
C         -1.25382        2.26017        0.18458
C          0.10043        2.56459       -0.18488
C          0.70783        3.77549       -0.50603
H          0.09805        4.68113       -0.55595
C          2.08069        3.82445       -0.74011
C          2.79508        2.62544       -0.59821
H          3.87853        2.63684       -0.72617
C          2.22000        1.38782       -0.28350
C          0.81908        1.34204       -0.11383
C          3.16917        0.23596       -0.10553
H          4.17638        0.63124        0.08734
H          3.24239       -0.37219       -1.02510
C         -2.76749       -1.15026        1.11175
H         -3.82261       -1.31912        1.37426
H         -2.15793       -1.54227        1.94596
C         -4.83444        3.40383        0.97533
C         -5.94329        2.87286        0.05463
H         -5.63383        2.92636       -1.00058
H         -6.86398        3.46649        0.17377
H         -6.19196        1.82440        0.27754
C         -5.29164        3.30796        2.43786
H         -5.51887        2.27121        2.72769
H         -6.20224        3.90735        2.59865
H         -4.51001        3.68123        3.11709
C         -4.59570        4.87621        0.64020
H         -3.82160        5.32003        1.28454
H         -5.52331        5.44925        0.79103
H         -4.28843        5.01043       -0.40812
C          2.75235        5.14945       -1.10893
C          2.15236        5.66386       -2.42558
H          2.31973        4.94215       -3.23980
H          2.61402        6.62212       -2.71391
H          1.06742        5.82469       -2.34052
C          2.50287        6.17735        0.00393
H          1.42900        6.35796        0.15913
H          2.97143        7.14230       -0.24863
H          2.92492        5.83001        0.95958
C          4.26290        5.00139       -1.29467
H          4.75630        4.65921       -0.37202
H          4.70208        5.97418       -1.56398
H          4.50797        4.29175       -2.09956
C          4.12109       -2.01029        1.63280
H          4.33246       -1.75710        2.68609
C          3.72923       -3.48433        1.57779
H          2.86369       -3.69944        2.22085
H          4.57164       -4.11348        1.90735
H          3.44830       -3.79050        0.55948
C          5.37567       -1.70486        0.82349
H          5.21101       -1.83545       -0.25609
H          6.18347       -2.39156        1.12285
H          5.73650       -0.67945        0.98881
C          2.38526        0.11974        2.71847
H          1.53853        0.76090        2.41886
C          1.93698       -0.75096        3.88824
H          1.07660       -1.38336        3.62145
H          1.64795       -0.11885        4.74255
H          2.74401       -1.41694        4.23519
C          3.57495        1.00729        3.05851
H          4.47655        0.41527        3.28666
H          3.35119        1.61504        3.95011
H          3.81308        1.70200        2.23954
C         -2.93009       -3.84350       -0.01666
H         -2.59784       -3.98508        1.02691
C         -2.22016       -4.89954       -0.86030
H         -2.44254       -4.79279       -1.93219
H         -2.54877       -5.90485       -0.55224
H         -1.12912       -4.85368       -0.72936
C         -4.44596       -3.97931       -0.07354
H         -4.96224       -3.21295        0.52352
H         -4.74446       -4.96303        0.32318
H         -4.82029       -3.91702       -1.10620
C         -3.09551       -1.35243       -1.81405
H         -2.49414       -0.43140       -1.92343
C         -2.90832       -2.19002       -3.07582
H         -1.86604       -2.50528       -3.21670
H         -3.20749       -1.60464       -3.95948
H         -3.53844       -3.09250       -3.05615
C         -4.55106       -0.93922       -1.62593
H         -5.22095       -1.80581       -1.54585
H         -4.87612       -0.35257       -2.50049
H         -4.69101       -0.30259       -0.74322
C          2.98435       -2.57079       -1.96218
C          3.16590       -1.72305       -3.01407
C          2.03634       -0.95866       -3.48371
C          0.77522       -1.31350       -3.10636
H          4.14666       -1.61995       -3.48204
H          3.81329       -3.14709       -1.53425
H          2.19248       -0.14026       -4.19110
H         -0.09227       -0.82054       -3.55904
Cl        -0.01578       -3.48887        1.82080
H          0.02531       -3.29173       -2.52296
N          1.75614       -2.68528       -1.36050
C          0.58609       -2.41065       -2.15810
104
CH-1-TS
Zr        -1.66251       -0.55820       -0.10234
P         -1.97937        1.91245       -1.15091
P         -0.59386       -2.98594        0.28101
N          0.44748        0.18541       -0.21985
C          1.59371       -0.61278       -0.37591
C          1.74795       -1.96372       -0.77963
C          3.04507       -2.47419       -0.84305
H          3.14727       -3.51418       -1.16532
C          4.21150       -1.75216       -0.52825
C          4.04781       -0.43016       -0.13456
H          4.90450        0.19373        0.12316
C          2.76636        0.12186       -0.06974
C          2.33739        1.44959        0.26786
C          3.07310        2.57766        0.62060
H          4.15990        2.49816        0.70482
C          2.42550        3.79011        0.84484
C          1.03313        3.80811        0.67231
H          0.49691        4.74917        0.80613
C          0.25598        2.69601        0.32382
C          0.92109        1.46045        0.13971
C         -1.21899        2.94928        0.15267
H         -1.38218        4.02026       -0.04394
H         -1.77331        2.69928        1.07186
C          0.61894       -2.89812       -1.10585
H          1.01632       -3.89341       -1.35593
H          0.02348       -2.55536       -1.97083
C          5.57376       -2.44073       -0.62222
C          5.60108       -3.64355        0.33247
H          5.42893       -3.32188        1.37120
H          6.57728       -4.15275        0.28674
H          4.82717       -4.38369        0.07907
C          5.80774       -2.92204       -2.06120
H          5.03477       -3.63528       -2.38402
H          6.78434       -3.42537       -2.14699
H          5.79450       -2.07470       -2.76368
C          6.71403       -1.49694       -0.23908
H          6.75971       -0.62225       -0.90563
H          7.67751       -2.02392       -0.31541
H          6.61347       -1.13528        0.79560
C          3.22821        5.03204        1.23945
C          3.95578        4.76046        2.56426
H          3.23634        4.53333        3.36593
H          4.54633        5.63926        2.87019
H          4.64355        3.90575        2.48228
C          4.25792        5.34266        0.14373
H          4.95553        4.50584       -0.00855
H          4.85317        6.23080        0.41104
H          3.75890        5.53971       -0.81757
C          2.33870        6.26226        1.42358
H          1.80918        6.52589        0.49512
H          2.95462        7.12823        1.71077
H          1.58927        6.11032        2.21543
C         -3.69802        2.58390       -1.39931
H         -3.58594        3.45001       -2.07615
C         -4.57977        1.53114       -2.06754
H         -4.15415        1.14877       -3.00430
H         -5.57010        1.95974       -2.29022
H         -4.71845        0.66629       -1.40182
C         -4.32230        3.06211       -0.09276
H         -4.37453        2.25045        0.64840
H         -5.35224        3.40323       -0.28307
H         -3.77389        3.90110        0.35787
C         -1.00514        2.32615       -2.67847
H         -0.02432        1.87487       -2.44613
C         -1.57002        1.62978       -3.91223
H         -1.74666        0.55795       -3.73601
H         -0.86408        1.72902       -4.75188
H         -2.52031        2.08650       -4.23081
C         -0.81030        3.82179       -2.89231
H         -1.77067        4.34622       -3.02428
H         -0.21907        3.99369       -3.80611
H         -0.26755        4.29077       -2.05902
C         -1.72996       -4.38107       -0.16778
H         -1.95681       -4.11168       -1.21484
C         -3.04061       -4.29294        0.61029
H         -2.90009       -4.49905        1.68201
H         -3.75717       -5.03316        0.22030
H         -3.49990       -3.29802        0.51145
C         -1.12308       -5.77692       -0.13010
H         -0.15914       -5.83380       -0.65730
H         -1.80713       -6.49167       -0.61533
H         -0.96793       -6.12412        0.90249
C          0.40558       -3.32800        1.80603
H          0.95643       -2.37328        1.89552
C         -0.50114       -3.46254        3.02463
H         -1.23651       -2.64405        3.07405
H          0.09923       -3.43438        3.94746
H         -1.04737       -4.41861        3.01768
C          1.42738       -4.45467        1.71493
H          0.95019       -5.44345        1.67735
H          2.07528       -4.43506        2.60611
H          2.08166       -4.34754        0.83940
C         -4.84788       -0.55669        1.46427
C         -5.23749        0.11730        2.61131
C         -4.27312        0.93271        3.25229
C         -2.98294        1.02570        2.78024
H         -6.25859        0.04145        2.98418
H         -5.55048       -1.16969        0.88849
H         -4.56459        1.51114        4.13425
H         -2.24064        1.65404        3.27873
Cl        -2.57684       -1.63425       -2.18046
H         -1.58812       -0.61596        1.82039
N         -3.61281       -0.45402        0.98213
C         -2.62387        0.26609        1.62298
104
CH-2
Zr         1.65637       -0.22046       -0.09191
P          1.63203        2.22114        1.11153
P          1.00890       -2.85712       -0.17425
N         -0.53426        0.16688        0.20816
C         -1.55361       -0.78406        0.34727
C         -1.51272       -2.13416        0.77093
C         -2.71779       -2.83518        0.81338
H         -2.66953       -3.87338        1.15417
C         -3.97162       -2.30189        0.45804
C         -4.00127       -0.97309        0.05459
H         -4.93666       -0.48856       -0.22826
C         -2.81611       -0.23429        0.01121
C         -2.57936        1.14016       -0.32641
C         -3.46059        2.15360       -0.69116
H         -4.52498        1.92352       -0.78523
C         -2.98712        3.44499       -0.91468
C         -1.61140        3.65717       -0.74122
H         -1.20981        4.66179       -0.88378
C         -0.69195        2.66348       -0.38156
C         -1.17965        1.35218       -0.17963
C          0.73910        3.10778       -0.22693
H          0.76441        4.19565       -0.06728
H          1.31480        2.90628       -1.14724
C         -0.26281       -2.85969        1.16391
H         -0.50580       -3.88878        1.46940
H          0.24439       -2.37324        2.01527
C         -5.21554       -3.18869        0.52853
C         -5.02787       -4.39992       -0.39711
H         -4.86944       -4.07547       -1.43717
H         -5.91674       -5.05109       -0.37109
H         -4.16021       -5.00919       -0.10228
C         -5.42013       -3.67177        1.97144
H         -4.55775       -4.25114        2.33353
H         -6.31099       -4.31669        2.04249
H         -5.55818       -2.81820        2.65267
C         -6.47302       -2.43906        0.08820
H         -6.67360       -1.56864        0.73125
H         -7.34688       -3.10584        0.14859
H         -6.39338       -2.08710       -0.95163
C         -3.95604        4.56391       -1.30514
C         -4.66650        4.18450       -2.61222
H         -3.94017        4.05330       -3.42894
H         -5.37996        4.97062       -2.90825
H         -5.22702        3.24352       -2.51072
C         -4.99641        4.74435       -0.19009
H         -5.57229        3.82286       -0.01938
H         -5.70937        5.54354       -0.45018
H         -4.50856        5.01385        0.75931
C         -3.24382        5.90036       -1.51712
H         -2.74234        6.24703       -0.60045
H         -3.97583        6.67056       -1.80495
H         -2.49210        5.83977       -2.31902
C          3.18644        3.18659        1.48230
H          2.92026        3.81460        2.35075
C          4.29862        2.22513        1.89478
H          3.97882        1.52296        2.67729
H          5.16949        2.78928        2.26560
H          4.62662        1.61721        1.03718
C          3.63436        4.10571        0.35393
H          3.86710        3.53545       -0.55680
H          4.55345        4.63354        0.65463
H          2.88315        4.86798        0.10402
C          0.56307        2.42707        2.61405
H         -0.30528        1.78995        2.37433
C          1.25305        1.85364        3.84736
H          1.59847        0.82337        3.67697
H          0.55196        1.84807        4.69677
H          2.12141        2.46257        4.14752
C          0.08167        3.85709        2.82214
H          0.92003        4.55623        2.97632
H         -0.55145        3.90905        3.72252
H         -0.52209        4.21462        1.97561
C          2.24975       -4.09183        0.45442
H          2.32267       -3.77735        1.50997
C          3.62321       -3.87139       -0.16775
H          3.61961       -4.03995       -1.25550
H          4.35418       -4.56566        0.27714
H          3.96353       -2.84609        0.02884
C          1.81545       -5.55033        0.40282
H          0.80941       -5.70965        0.81787
H          2.51619       -6.16580        0.99001
H          1.82367       -5.93980       -0.62624
C          0.15105       -3.45246       -1.70671
H         -0.49196       -2.57721       -1.91065
C          1.15265       -3.56614       -2.85089
H          1.76156       -2.65265       -2.93377
H          0.62151       -3.70745       -3.80545
H          1.82339       -4.42958       -2.71738
C         -0.74194       -4.68113       -1.58801
H         -0.16621       -5.60828       -1.46488
H         -1.33725       -4.78581       -2.50966
H         -1.45349       -4.59691       -0.75578
C          4.90769       -0.73134       -1.55867
C          5.58576        0.08214       -2.45573
C          4.98360        1.28086       -2.85780
C          3.74273        1.63924       -2.34379
H          6.56257       -0.21656       -2.83999
H          5.32074       -1.68405       -1.21524
H          5.49169        1.92894       -3.57755
H          3.25897        2.56672       -2.66087
Cl         2.64754       -1.10709        2.06087
H          1.12882       -0.67347       -1.82100
N          3.71523       -0.36684       -1.08491
C          3.11450        0.77800       -1.43402
115
CH-3
Zr        -1.12142       -1.33348        0.03509
P         -3.01541        0.77485       -0.22318
P          0.69748       -2.48040       -1.67262
N          0.42410        0.29252       -0.63517
C          1.79662        0.18563       -0.37326
C          2.66736       -0.92632       -0.37796
C          3.98996       -0.72623        0.03416
H          4.63774       -1.60492        0.02716
C          4.52123        0.50947        0.43139
C          3.68128        1.62004        0.33685
H          4.04720        2.62246        0.57504
C          2.36147        1.46248       -0.07628
C          1.31974        2.42145       -0.31856
C          1.32122        3.81951       -0.28538
H          2.22349        4.34055        0.03829
C          0.19318        4.52193       -0.69561
C         -0.90845        3.76629       -1.14502
H         -1.79983        4.29192       -1.49879
C         -0.95544        2.37384       -1.15794
C          0.18121        1.66860       -0.70308
C         -2.20868        1.69835       -1.60412
H         -2.01013        0.92490       -2.36573
H         -2.90274        2.43261       -2.03938
C          2.31852       -2.31832       -0.83353
H          2.27822       -3.00713        0.02537
H          3.12495       -2.69222       -1.48274
C          5.96077        0.67278        0.92439
C          6.71436       -0.65721        0.96143
H          6.22318       -1.38505        1.62559
H          7.73617       -0.49676        1.33849
H          6.79695       -1.10745       -0.03944
C          6.71773        1.63096       -0.00615
H          6.74604        1.23530       -1.03298
H          7.75555        1.76986        0.33810
H          6.24153        2.62174       -0.04425
C          5.93784        1.25110        2.34687
H          5.43364        2.22820        2.37830
H          6.96212        1.38727        2.73061
H          5.40165        0.57554        3.03190
C          0.10430        6.04873       -0.68466
C         -1.04508        6.47926        0.23892
H         -2.01088        6.07488       -0.09929
H         -1.13206        7.57769        0.26649
H         -0.87499        6.12123        1.26612
C          1.39536        6.68995       -0.17627
H          1.62621        6.37736        0.85355
H          1.29555        7.78632       -0.17739
H          2.25479        6.43298       -0.81397
C         -0.16183        6.56136       -2.10717
H          0.65235        6.26699       -2.78702
H         -0.23648        7.66093       -2.11526
H         -1.10031        6.15991       -2.51751
C         -3.32489        2.05182        1.11093
H         -3.72362        2.94371        0.59405
C         -4.37762        1.55184        2.10034
H         -5.35716        1.38386        1.63460
H         -4.51625        2.30015        2.89736
H         -4.06755        0.61414        2.58385
C         -2.04689        2.44664        1.85195
H         -1.51376        1.55563        2.21272
H         -2.30859        3.06551        2.72596
H         -1.35613        3.02337        1.22656
C         -4.68250        0.43023       -0.99135
H         -4.36807        0.07731       -1.98723
C         -5.41558       -0.73297       -0.33253
H         -4.79072       -1.63587       -0.35754
H         -6.34482       -0.94852       -0.88479
H         -5.69011       -0.52693        0.71246
C         -5.55848        1.66426       -1.17423
H         -5.95365        2.04413       -0.22053
H         -6.42508        1.41339       -1.80723
H         -5.02516        2.49061       -1.66772
C          0.94045       -1.57564       -3.29718
H          0.59272       -0.56592       -3.01990
C          0.03889       -2.09464       -4.41325
H          0.37036       -3.07680       -4.78323
H          0.07886       -1.39737       -5.26570
H         -1.00731       -2.17496       -4.08948
C          2.38874       -1.45513       -3.76183
H          3.02505       -0.95138       -3.02062
H          2.42190       -0.85063       -4.68308
H          2.83502       -2.43313       -3.99947
C          0.64844       -4.32151       -1.95922
H          0.79503       -4.67829       -0.92263
C         -0.71828       -4.82425       -2.40954
H         -1.51672       -4.41676       -1.77479
H         -0.74358       -5.92463       -2.35047
H         -0.93610       -4.54226       -3.44897
C          1.77693       -4.87627       -2.82181
H          1.67557       -4.56160       -3.87100
H          1.74927       -5.97820       -2.80967
H          2.77313       -4.56901       -2.47148
C          0.90411       -3.10908        2.08230
C          1.81520       -3.38449        3.09842
C          2.45981       -2.32317        3.72714
C          2.15028       -1.02466        3.32912
C          1.22117       -0.84284        2.31339
N          0.62194       -1.86383        1.68681
H          3.18683       -2.50434        4.52250
H          2.00975       -4.41975        3.38351
H          2.62194       -0.15481        3.78822
H          0.93537        0.16007        1.98938
C         -3.65024       -2.53362        2.22039
C         -3.82899       -2.35194        3.58488
C         -2.97038       -1.47463        4.26006
C         -1.97381       -0.80478        3.55756
C         -1.87063       -0.99602        2.17286
N         -2.70175       -1.85446        1.57436
H         -3.08723       -1.32276        5.33712
H         -4.26442       -3.22449        1.63528
H         -4.61445       -2.89388        4.11468
H         -1.28905       -0.12959        4.07913
H          0.36234       -3.89924        1.55585
Cl        -2.50529       -1.81347       -2.02471
H         -1.06852       -3.19100        0.16794
115
CH-3-TS
Zr        -1.40767       -0.73790       -0.18492
P         -2.13309        2.02676       -0.35402
P         -0.21305       -2.80195       -1.34953
N          0.71344       -0.00977       -0.51500
C          1.83989       -0.73285       -0.08526
C          2.00691       -2.10295        0.20538
C          3.25727       -2.52836        0.66662
H          3.36078       -3.59348        0.88018
C          4.36134       -1.68321        0.85962
C          4.19518       -0.33774        0.53675
H          5.02097        0.37017        0.64362
C          2.96599        0.12126        0.07000
C          2.53451        1.42998       -0.33388
C          3.22357        2.64534       -0.39685
H          4.26661        2.67832       -0.07987
C          2.57768        3.78122       -0.86802
C          1.23723        3.63505       -1.27759
H          0.70919        4.50822       -1.67031
C          0.51675        2.44393       -1.21748
C          1.17404        1.30093       -0.70831
C         -0.90437        2.45107       -1.67234
H         -1.07884        1.69131       -2.45382
H         -1.14845        3.43047       -2.10878
C          0.94342       -3.15051        0.03485
H          0.30392       -3.21795        0.93242
H          1.41155       -4.13774       -0.10043
C          5.70545       -2.18513        1.39272
C          5.68775       -3.68514        1.68975
H          4.93300       -3.94185        2.44876
H          6.66885       -3.99941        2.07763
H          5.48329       -4.27947        0.78596
C          6.80074       -1.91153        0.35217
H          6.58231       -2.43349       -0.59219
H          7.77987       -2.25951        0.71911
H          6.88936       -0.83845        0.12698
C          6.03695       -1.44129        2.69474
H          6.10168       -0.35468        2.53615
H          7.00422       -1.78034        3.09968
H          5.26257       -1.62244        3.45596
C          3.24984        5.15126       -0.96454
C          2.46724        6.16049       -0.11145
H          1.42716        6.26471       -0.45467
H          2.93700        7.15616       -0.16007
H          2.44054        5.84346        0.94257
C          4.69286        5.11270       -0.46159
H          4.74720        4.80461        0.59373
H          5.14424        6.11361       -0.54047
H          5.31197        4.42155       -1.05357
C          3.25914        5.61375       -2.42877
H          3.81884        4.90519       -3.05838
H          3.73362        6.60422       -2.51975
H          2.24096        5.69146       -2.83820
C         -1.91950        3.31363        0.97991
H         -1.83400        4.27984        0.45108
C         -3.13532        3.33044        1.90413
H         -4.06088        3.63121        1.39567
H         -2.96060        4.04551        2.72415
H         -3.28840        2.33168        2.34649
C         -0.66158        3.08479        1.80901
H         -0.75889        2.15679        2.38962
H         -0.54587        3.91207        2.52796
H          0.25402        3.03373        1.20667
C         -3.68799        2.52054       -1.27408
H         -3.49903        2.05864       -2.25801
C         -4.96921        1.90163       -0.73128
H         -4.93737        0.80929       -0.79602
H         -5.82665        2.24817       -1.33041
H         -5.16460        2.16759        0.31703
C         -3.81980        4.02846       -1.46786
H         -4.07241        4.54389       -0.52942
H         -4.63303        4.23555       -2.18175
H         -2.90789        4.49264       -1.87141
C          0.86244       -2.49755       -2.83860
H          1.17327       -1.45636       -2.64438
C          0.03665       -2.50210       -4.12201
H         -0.27163       -3.52065       -4.40423
H          0.64067       -2.10371       -4.95260
H         -0.86556       -1.87986       -4.02907
C          2.12251       -3.34890       -2.95213
H          2.74275       -3.29306       -2.04628
H          2.73655       -2.97512       -3.78783
H          1.89816       -4.40434       -3.16063
C         -1.14694       -4.40063       -1.51527
H         -1.38616       -4.59858       -0.45518
C         -2.46917       -4.22744       -2.25386
H         -3.07561       -3.42960       -1.80488
H         -3.04464       -5.16589       -2.20907
H         -2.32016       -3.97662       -3.31391
C         -0.33393       -5.56907       -2.05869
H         -0.11225       -5.44635       -3.12904
H         -0.91068       -6.50169       -1.95034
H          0.61964       -5.70798       -1.52781
C         -1.52892       -1.39734        2.91031
C         -1.32794       -1.35452        4.30091
C         -0.29287       -0.59358        4.80581
C          0.55405        0.08033        3.91452
C          0.34250       -0.08124        2.55522
N         -0.64556       -0.83519        2.04670
H         -0.12675       -0.52724        5.88429
H         -2.01092       -1.90064        4.95320
H          1.38461        0.69601        4.26072
H          1.00239        0.40676        1.83881
C         -4.57580       -1.28334        0.33881
C         -5.80441       -1.34027        0.97254
C         -5.90135       -0.80198        2.25965
C         -4.76058       -0.26857        2.84485
C         -3.51533       -0.23261        2.17997
N         -3.48997       -0.73598        0.91583
H         -6.85769       -0.81815        2.79309
H         -4.44862       -1.67777       -0.67378
H         -6.65971       -1.79373        0.46844
H         -4.81890        0.13229        3.86336
H         -2.21260       -2.12739        2.48000
Cl        -2.60273       -0.58396       -2.36279
H         -1.87408       -2.45745        0.29788
115
CH-4
Zr        -1.37250       -0.73340       -0.18494
P         -2.04234        2.03538       -0.47550
P         -0.12740       -2.83334       -1.25962
N          0.78571       -0.07197       -0.42955
C          1.88651       -0.79133        0.05791
C          2.01693       -2.15516        0.39008
C          3.24879       -2.59622        0.88290
H          3.32618       -3.65744        1.12517
C          4.36738       -1.76712        1.06821
C          4.23250       -0.42490        0.71604
H          5.07231        0.26691        0.81935
C          3.02171        0.04952        0.21646
C          2.62139        1.34796       -0.24872
C          3.32067        2.55513       -0.34040
H          4.35057        2.59774        0.01601
C          2.70124        3.67384       -0.88564
C          1.37984        3.51712       -1.34978
H          0.87669        4.37388       -1.80631
C          0.64908        2.33423       -1.26095
C          1.27234        1.21768       -0.66272
C         -0.75090        2.31734       -1.77587
H         -0.90756        1.49718       -2.49762
H         -0.95989        3.25861       -2.30380
C          0.91873       -3.16493        0.21862
H          0.21984       -3.15014        1.07603
H          1.34376       -4.17976        0.17683
C          5.69986       -2.28598        1.61498
C          5.64978       -3.77854        1.94418
H          4.88840       -4.00307        2.70675
H          6.62340       -4.10526        2.34070
H          5.43439       -4.38751        1.05272
C          6.79942       -2.06032        0.56700
H          6.56597       -2.59617       -0.36596
H          7.77105       -2.42381        0.93900
H          6.91253       -0.99448        0.31949
C          6.05068       -1.52146        2.89945
H          6.13606       -0.44000        2.71755
H          7.01266       -1.87092        3.30824
H          5.27596       -1.67071        3.66713
C          3.38024        5.03985       -0.99457
C          2.57757        6.06456       -0.17883
H          1.54565        6.15971       -0.54872
H          3.04742        7.06002       -0.23395
H          2.52584        5.76572        0.87952
C          4.80997        5.00859       -0.45458
H          4.83663        4.72589        0.60878
H          5.26715        6.00588       -0.54587
H          5.44040        4.30063       -1.01392
C          3.42811        5.47809       -2.46527
H          3.99966        4.75694       -3.06942
H          3.90992        6.46471       -2.55996
H          2.42118        5.55520       -2.90163
C         -1.74719        3.35088        0.81553
H         -1.58597        4.29011        0.25616
C         -2.97495        3.50246        1.70975
H         -3.86409        3.85199        1.16872
H         -2.76108        4.23598        2.50337
H         -3.21704        2.55056        2.20816
C         -0.51841        3.06004        1.67143
H         -0.62411        2.10084        2.19440
H         -0.41920        3.84734        2.43628
H          0.41128        3.03795        1.09211
C         -3.54146        2.59697       -1.44583
H         -3.38805        2.04134       -2.38716
C         -4.87310        2.13520       -0.86773
H         -4.89127        1.05093       -0.71662
H         -5.68793        2.38944       -1.56460
H         -5.10423        2.61119        0.09574
C         -3.55325        4.09066       -1.75405
H         -3.74026        4.69456       -0.85310
H         -4.36119        4.31437       -2.46915
H         -2.61479        4.44395       -2.20549
C          1.05732       -2.57255       -2.67212
H          1.40055       -1.54723       -2.45073
C          0.30384       -2.52962       -3.99864
H         -0.02600       -3.53256       -4.31139
H          0.96472       -2.14285       -4.79064
H         -0.58134       -1.87827       -3.94350
C          2.28778       -3.47150       -2.72524
H          2.83915       -3.47123       -1.77425
H          2.97704       -3.09473       -3.49872
H          2.03995       -4.50921       -2.98837
C         -1.06674       -4.42492       -1.46748
H         -1.38501       -4.60024       -0.42433
C         -2.32916       -4.24700       -2.30314
H         -2.94017       -3.41444       -1.92894
H         -2.93235       -5.16855       -2.26710
H         -2.09734       -4.04152       -3.35827
C         -0.23425       -5.61344       -1.93059
H          0.06020       -5.51494       -2.98581
H         -0.82817       -6.53761       -1.84334
H          0.67984       -5.75102       -1.33397
C         -2.31612       -0.69376        2.87209
C         -2.37237        0.39489        3.91586
C         -1.19563        0.70433        4.49961
C          0.01966        0.16125        3.95156
C         -0.02044       -0.30666        2.66319
N         -1.17992       -0.52082        1.97336
H         -1.14281        1.44031        5.30744
H         -3.31763        0.87194        4.18420
H          0.98443        0.32661        4.43128
H          0.91194       -0.44158        2.11102
C         -4.68772       -1.14731        0.10814
C         -5.90475       -1.38645        0.72547
C         -5.96311       -1.34700        2.11853
C         -4.79800       -1.09149        2.82554
C         -3.60415       -0.86945        2.12979
N         -3.56644       -0.87748        0.79382
H         -6.90331       -1.52827        2.64464
H         -4.57990       -1.17319       -0.97901
H         -6.78695       -1.59952        0.11998
H         -4.78787       -1.07934        3.91677
H         -2.15264       -1.66325        3.41137
Cl        -2.58098       -0.63438       -2.40142
H         -1.93511       -2.45905        0.17088
115
CH-4-TS
Zr        -1.52354       -0.51763       -0.04679
Cl        -2.17853       -1.46230       -2.34641
P         -1.57787        1.80917       -1.62142
P         -0.28348       -2.96155       -0.01803
N          0.67506        0.15545       -0.39764
C          1.83163       -0.62491       -0.52273
C          2.01836       -1.93950       -1.00044
C          3.30954       -2.47614       -0.98742
H          3.41680       -3.49738       -1.35655
C          4.44747       -1.78845       -0.53514
C          4.26058       -0.48019       -0.09347
H          5.10573        0.11830        0.25663
C          2.98800        0.08760       -0.10372
C          2.54107        1.41018        0.22169
C          3.25940        2.53497        0.63039
H          4.33017        2.43749        0.81421
C          2.61245        3.75703        0.76721
C          1.24551        3.79139        0.43682
H          0.72137        4.75077        0.47605
C          0.49159        2.68571        0.03708
C          1.14138        1.42621       -0.02374
C         -0.93773        2.95332       -0.33813
H         -1.03896        3.99941       -0.66737
H         -1.60942        2.81274        0.52451
C          0.89046       -2.82179       -1.42505
H          1.27112       -3.80528       -1.73239
H          0.30038       -2.40176       -2.25589
C          5.84184       -2.41919       -0.51206
C          5.83625       -3.85465       -1.03925
H          5.18858       -4.50902       -0.43547
H          6.85497       -4.27020       -1.00111
H          5.49590       -3.90429       -2.08482
C          6.79384       -1.58864       -1.38450
H          6.44299       -1.55957       -2.42747
H          7.80774       -2.02074       -1.37385
H          6.86816       -0.55030       -1.02897
C          6.35903       -2.43985        0.93379
H          6.41746       -1.42648        1.35762
H          7.36675       -2.88386        0.98090
H          5.69155       -3.03242        1.57861
C          3.31733        5.03828        1.21407
C          2.64683        5.56471        2.49136
H          1.58158        5.78689        2.32870
H          3.13546        6.49163        2.83302
H          2.71321        4.82199        3.30125
C          4.79750        4.79699        1.51102
H          4.93536        4.05331        2.31061
H          5.27116        5.73413        1.84157
H          5.33977        4.44684        0.61952
C          3.21299        6.09670        0.10643
H          3.68551        5.73888       -0.82125
H          3.71597        7.02852        0.41196
H          2.16607        6.34373       -0.12493
C         -3.05823        2.75760       -2.24043
H         -2.62371        3.66747       -2.69091
C         -3.81050        1.99851       -3.33053
H         -3.21259        1.89250       -4.24465
H         -4.73391        2.53721       -3.59719
H         -4.08276        0.98276       -3.01345
C         -3.97566        3.20733       -1.10623
H         -4.38646        2.36007       -0.54175
H         -4.82447        3.77198       -1.52402
H         -3.46354        3.86746       -0.39244
C         -0.28864        1.95310       -2.96651
H          0.59079        1.54986       -2.43995
C         -0.53378        1.06397       -4.18075
H         -0.83449        0.04768       -3.89256
H          0.39234        0.99917       -4.77395
H         -1.31041        1.47580       -4.84281
C          0.01094        3.39228       -3.36749
H         -0.84029        3.86376       -3.88482
H          0.85947        3.40476       -4.07018
H          0.29276        4.01924       -2.50931
C         -1.43668       -4.36050       -0.44711
H         -2.17145       -3.83074       -1.07818
C         -2.16723       -4.91000        0.77393
H         -1.50251       -5.50049        1.42257
H         -2.98021       -5.57661        0.44558
H         -2.62152       -4.11309        1.38056
C         -0.81778       -5.47384       -1.28557
H         -0.42732       -5.10092       -2.24262
H         -1.59136       -6.22235       -1.52135
H         -0.00403       -5.99628       -0.76065
C          0.79696       -3.39460        1.42894
H          1.57836       -2.61971        1.33438
C          0.09575       -3.16921        2.76377
H         -0.32423       -2.15506        2.84282
H          0.81802       -3.28763        3.58710
H         -0.72020       -3.88598        2.93703
C          1.47671       -4.75411        1.33242
H          0.76012       -5.58203        1.44071
H          2.22093       -4.85595        2.13876
H          2.00933       -4.88077        0.37869
C         -2.53243       -0.23895        2.20906
C         -2.40112       -0.67955        3.60808
C         -1.64055        0.05260        4.45877
C         -0.90470        1.19413        3.98876
C         -0.84588        1.41661        2.64123
N         -1.53054        0.68020        1.72982
H         -1.55017       -0.25093        5.50601
H         -2.92626       -1.57896        3.94227
H         -0.31425        1.80741        4.66872
H         -0.17371        2.17559        2.23184
C         -4.94496       -0.06841       -0.44151
C         -6.19530       -0.02948        0.15587
C         -6.26959       -0.00570        1.55509
C         -5.10147       -0.03520        2.30288
C         -3.87526       -0.03615        1.62935
N         -3.82002       -0.06109        0.27804
H         -7.24181        0.03632        2.05274
H         -4.82498       -0.14455       -1.52413
H         -7.09479       -0.03882       -0.46120
H         -5.10875       -0.03097        3.39443
H         -2.50613       -1.55285        1.33936
H         -2.59106       -2.07101        0.52074
113
3-H
Zr        -1.38196       -0.45384       -0.44004
Cl        -1.92306       -1.33110       -2.70960
P         -0.53031       -2.95677        0.05022
P         -1.61951        2.14569       -1.12422
N          0.80418        0.05748       -0.31279
C          1.34361        1.30150        0.04538
C          0.72443        2.54338        0.34479
C          1.55787        3.62148        0.64583
H          1.06627        4.57446        0.85993
C          2.96364        3.56416        0.70198
C          3.55687        2.33863        0.43023
H          4.64033        2.21614        0.45534
C          2.75905        1.23712        0.11062
C          3.11802       -0.11383       -0.21076
C          4.37316       -0.72519       -0.27353
H          5.26087       -0.12978       -0.05644
C          4.46867       -2.06972       -0.60302
C          3.26401       -2.74830       -0.86984
H          3.31295       -3.80588       -1.14406
C          1.99231       -2.17510       -0.82561
C          1.90449       -0.80259       -0.47115
C          0.83736       -3.07553       -1.17090
H          1.19882       -4.10914       -1.27435
H          0.38073       -2.78823       -2.13348
C         -0.75479        2.81341        0.35931
H         -0.91798        3.89767        0.43858
H         -1.24709        2.34773        1.22987
C          3.75745        4.82506        1.04646
C          3.33650        5.33267        2.43313
H          2.26414        5.57521        2.47131
H          3.89565        6.24465        2.69786
H          3.53435        4.57225        3.20413
C          5.26296        4.55937        1.06850
H          5.53042        3.80119        1.82023
H          5.80278        5.48466        1.32193
H          5.63092        4.21681        0.08938
C          3.47245        5.90724       -0.00530
H          3.76744        5.56375       -1.00877
H          4.03444        6.82740        0.22260
H          2.40426        6.16853       -0.04221
C          5.79494       -2.82689       -0.68114
C          5.97998       -3.39335       -2.09617
H          5.17222       -4.08976       -2.36612
H          6.93312       -3.94121       -2.17244
H          5.98714       -2.58480       -2.84301
C          6.98474       -1.91955       -0.36687
H          7.05702       -1.08261       -1.07807
H          7.92146       -2.49408       -0.43274
H          6.92127       -1.50165        0.64940
C          5.78252       -3.97772        0.33562
H          5.64758       -3.59354        1.35844
H          6.73138       -4.53710        0.30043
H          4.96768       -4.68973        0.13556
C         -1.69323       -4.37576       -0.28368
H         -1.34100       -5.19074        0.37342
C         -3.11122       -3.98318        0.12696
H         -3.15709       -3.55330        1.13789
H         -3.77130       -4.86486        0.09905
H         -3.52052       -3.23109       -0.56382
C         -1.65084       -4.86607       -1.72642
H         -1.91514       -4.05985       -2.42693
H         -2.38186       -5.68002       -1.85657
H         -0.66438       -5.26056       -2.00796
C          0.24699       -3.33235        1.69305
H          0.87203       -2.44215        1.88087
C         -0.81742       -3.40727        2.78305
H         -1.48631       -2.53453        2.76591
H         -0.33782       -3.44117        3.77344
H         -1.43115       -4.31665        2.68395
C          1.14940       -4.55921        1.67449
H          0.59821       -5.47186        1.39527
H          1.56941       -4.72876        2.67898
H          1.99377       -4.43532        0.98212
C         -3.34951        2.81991       -1.01351
H         -3.78553        2.15126       -0.25030
C         -4.09583        2.57719       -2.32210
H         -3.78718        3.29412       -3.09842
H         -5.17858        2.70079       -2.16488
H         -3.92890        1.56205       -2.71113
C         -3.50036        4.25482       -0.52334
H         -3.05031        4.40714        0.46805
H         -4.57174        4.49604       -0.43141
H         -3.05729        4.98424       -1.21660
C         -0.66227        2.86990       -2.54001
H          0.35514        2.53983       -2.25897
C         -1.00447        2.21038       -3.87241
H         -1.02171        1.11351       -3.79243
H         -0.25126        2.48707       -4.62722
H         -1.98377        2.53568       -4.25304
C         -0.66083        4.39058       -2.61835
H         -1.64359        4.78199       -2.92239
H          0.07130        4.72497       -3.37093
H         -0.38174        4.85687       -1.66204
C         -3.84671       -0.19039        1.49270
C         -5.21037       -0.09114        1.87515
C         -6.21291       -0.22210        0.95319
C         -5.84955       -0.47397       -0.40186
C         -4.52985       -0.56701       -0.73632
N         -3.49612       -0.42390        0.16234
H         -7.26074       -0.13936        1.24679
H         -5.44842        0.10307        2.92175
H         -6.60616       -0.60627       -1.17703
H         -4.22776       -0.78002       -1.76352
C         -0.39813        0.04356        2.54436
C         -0.45614        0.22087        3.89698
C         -1.72483        0.25658        4.54230
C         -2.84695        0.12545        3.76947
C         -2.75136       -0.04838        2.36408
N         -1.50389       -0.10321        1.73965
H         -1.80052        0.38434        5.62355
H          0.56305        0.01612        2.03143
H          0.47221        0.33330        4.45885
H         -3.83574        0.14526        4.22942
115
Syn-1
Zr         1.44374        0.31271       -0.23278
Cl         1.89876        1.09200       -2.56450
P          0.65566        2.85426        0.20494
P          1.42906       -2.21922       -1.05810
N         -0.79716       -0.02598       -0.19158
C         -1.43280       -1.22011        0.16521
C         -0.89911       -2.49122        0.49397
C         -1.79837       -3.50356        0.82979
H         -1.37035       -4.48030        1.07360
C         -3.19905       -3.35669        0.85414
C         -3.71216       -2.11299        0.50649
H         -4.78743       -1.93114        0.48516
C         -2.84407       -1.07152        0.16868
C         -3.10260        0.27676       -0.24526
C         -4.31268        0.94738       -0.44846
H         -5.24785        0.41589       -0.26741
C         -4.30324        2.26573       -0.88021
C         -3.04347        2.86273       -1.08453
H         -3.00994        3.90152       -1.42503
C         -1.81417        2.23255       -0.88994
C         -1.83414        0.88114       -0.45664
C         -0.58082        3.05537       -1.14520
H         -0.86660        4.10910       -1.28473
H         -0.06154        2.72430       -2.05920
C          0.56110       -2.84394        0.45651
H          0.67140       -3.93623        0.53302
H          1.10813       -2.41614        1.31737
C         -4.07628       -4.55402        1.22288
C         -3.71742       -5.03861        2.63486
H         -2.66255       -5.34290        2.70601
H         -4.33584       -5.90637        2.91637
H         -3.88608       -4.24164        3.37534
C         -5.56263       -4.19707        1.20049
H         -5.79826       -3.39445        1.91580
H         -6.16370       -5.07717        1.47618
H         -5.88805       -3.87190        0.20067
C         -3.83721       -5.68772        0.21442
H         -4.08388       -5.35910       -0.80692
H         -4.46375       -6.56166        0.45603
H         -2.78790       -6.01896        0.21403
C         -5.57297        3.08185       -1.12666
C         -5.59571        3.57235       -2.58146
H         -4.73034        4.21178       -2.81054
H         -6.50707        4.16033       -2.77745
H         -5.57690        2.72263       -3.28090
C         -6.83509        2.25527       -0.87877
H         -6.88513        1.38074       -1.54527
H         -7.72892        2.87003       -1.06643
H         -6.88985        1.89732        0.16064
C         -5.59185        4.28986       -0.17849
H         -5.58171        3.96159        0.87227
H         -6.49711        4.89703       -0.34121
H         -4.71890        4.94148       -0.33371
C          1.85750        4.27175        0.00434
H          1.39467        5.14168        0.50349
C          3.16071        3.92136        0.71742
H          3.00387        3.65879        1.77289
H          3.86154        4.77121        0.67892
H          3.64318        3.05815        0.23396
C          2.10644        4.62474       -1.45777
H          2.45444        3.75012       -2.02901
H          2.87841        5.40831       -1.52473
H          1.20324        5.00702       -1.95344
C         -0.33119        3.27610        1.73266
H         -0.98714        2.39425        1.84131
C          0.54525        3.38123        2.97417
H          1.21426        2.51977        3.09336
H         -0.08754        3.43817        3.87370
H          1.16052        4.29464        2.95319
C         -1.20648        4.51385        1.57461
H         -0.60740        5.41298        1.35605
H         -1.74592        4.70680        2.51613
H         -1.96073        4.39382        0.78598
C          2.97102       -3.26290       -1.12288
H          3.37509       -3.08781       -0.10926
C          3.97865       -2.69744       -2.12073
H          3.66812       -2.89280       -3.15726
H          4.96312       -3.16944       -1.97359
H          4.10196       -1.61169       -2.01063
C          2.78295       -4.76388       -1.30436
H          2.02128       -5.18511       -0.63163
H          3.73119       -5.28736       -1.09930
H          2.49393       -5.00818       -2.33694
C          0.28498       -2.65477       -2.46671
H         -0.52775       -1.93024       -2.27897
C          0.91333       -2.30469       -3.81231
H          1.35558       -1.29765       -3.80871
H          0.14355       -2.33309       -4.60001
H          1.69211       -3.03023       -4.09500
C         -0.32366       -4.05206       -2.46588
H          0.41005       -4.82440       -2.73471
H         -1.13076       -4.09553       -3.21545
H         -0.77211       -4.31330       -1.49770
C          4.43710       -0.72561        0.69216
C          5.79309       -0.98723        0.70565
C          6.63490       -0.29511       -0.17795
C          6.04707        0.65092       -1.01072
C          4.67722        0.87797       -0.93634
N          3.85239        0.19944       -0.10458
H          7.70654       -0.49925       -0.21618
H          6.18220       -1.74762        1.38537
H          6.63948        1.22791       -1.72356
H          4.19941        1.60871       -1.59004
C          0.56707       -0.27414        2.75391
C          0.54400       -0.34090        4.13942
C          1.66078        0.03463        4.88234
C          2.76570        0.51837        4.15573
C          2.71482        0.58671        2.78252
N          1.65507        0.14862        2.03368
H          1.66802       -0.00943        5.97209
H         -0.31514       -0.56424        2.18199
H         -0.36867       -0.69546        4.62325
H          3.66242        0.88027        4.66326
H          3.53761        1.03281        2.22398
H          3.75727       -1.28539        1.33919
115
Syn-1-TS
Zr         1.53021       -0.07169       -0.35563
Cl         2.51916        0.50640       -2.57579
P          1.26672        2.73771       -0.10443
P          1.03214       -2.48390       -1.39361
N         -0.75278       -0.07424       -0.48109
C         -1.58651       -1.12009       -0.06079
C         -1.33772       -2.50263        0.12993
C         -2.40205       -3.29897        0.55651
H         -2.19113       -4.36314        0.69581
C         -3.70635       -2.83628        0.80886
C         -3.95108       -1.48779        0.58226
H         -4.94407       -1.06059        0.72677
C         -2.91479       -0.65900        0.14865
C         -2.91777        0.73182       -0.19891
C         -3.94891        1.67579       -0.19953
H         -4.94245        1.37096        0.13154
C         -3.69850        2.97488       -0.62263
C         -2.38597        3.27074       -1.03982
H         -2.16428        4.28089       -1.39530
C         -1.33024        2.35984       -1.04160
C         -1.59272        1.04138       -0.59937
C          0.01742        2.84406       -1.47237
H         -0.05097        3.88312       -1.82992
H          0.42766        2.23889       -2.29883
C         -0.03436       -3.21716       -0.09907
H         -0.23640       -4.27471       -0.32859
H          0.57417       -3.20615        0.82136
C         -4.77648       -3.81621        1.29175
C         -4.33411       -4.43202        2.62715
H         -3.38301       -4.97618        2.52904
H         -5.09126       -5.14278        2.99619
H         -4.19358       -3.65112        3.39009
C         -6.12443       -3.12641        1.50302
H         -6.05882       -2.32837        2.25819
H         -6.86760       -3.85824        1.85518
H         -6.50774       -2.68589        0.56998
C         -4.96163       -4.92843        0.24937
H         -5.27820       -4.50826       -0.71772
H         -5.72962       -5.64593        0.58088
H         -4.03047       -5.48998        0.08226
C         -4.76421        4.07151       -0.64828
C         -4.93730        4.58674       -2.08428
H         -4.00182        5.00709       -2.48274
H         -5.70264        5.37879       -2.12198
H         -5.25070        3.77314       -2.75612
C         -6.11708        3.55960       -0.15355
H         -6.49814        2.74253       -0.78480
H         -6.85761        4.37363       -0.17912
H         -6.05934        3.19382        0.88295
C         -4.32348        5.22817        0.26120
H         -4.19117        4.88144        1.29779
H         -5.07721        6.03214        0.26075
H         -3.36956        5.66554       -0.06951
C          2.46701        4.07702       -0.61195
H          1.80734        4.95609       -0.72700
C          3.50420        4.39714        0.45949
H          3.05106        4.83604        1.35769
H          4.22424        5.13085        0.06359
H          4.06815        3.50748        0.77305
C          3.11434        3.80635       -1.96499
H          3.77495        2.92858       -1.94252
H          3.71747        4.68109       -2.25575
H          2.37656        3.62712       -2.75899
C          0.37937        3.39683        1.39023
H         -0.51842        2.75299        1.40878
C          1.17167        3.14846        2.67205
H          1.59391        2.13446        2.71101
H          0.51327        3.26627        3.54684
H          1.99833        3.86317        2.78682
C         -0.08553        4.84139        1.26353
H          0.76062        5.54566        1.26120
H         -0.72418        5.10261        2.12236
H         -0.68051        5.00815        0.35485
C          2.47360       -3.65607       -1.44836
H          2.70067       -3.74983       -0.36892
C          3.69269       -3.02953       -2.11959
H          3.54015       -2.89599       -3.20002
H          4.56906       -3.68289       -1.98356
H          3.92890       -2.04252       -1.69578
C          2.16114       -5.04793       -1.98435
H          1.30323       -5.51431       -1.47817
H          3.03061       -5.70873       -1.83805
H          1.94790       -5.02191       -3.06297
C          0.02793       -2.53314       -2.95773
H         -0.59037       -1.62703       -2.82601
C          0.89643       -2.33565       -4.19582
H          1.55908       -1.46470       -4.09375
H          0.25233       -2.17220       -5.07425
H          1.51282       -3.22348       -4.40528
C         -0.91006       -3.72857       -3.08376
H         -0.36527       -4.67908       -3.17952
H         -1.52333       -3.61041       -3.99165
H         -1.60155       -3.80296       -2.23250
C          3.99283       -1.31971        1.29442
C          5.04729       -1.09342        2.22236
C          5.70065        0.10803        2.26243
C          5.38450        1.07934        1.26554
C          4.35610        0.82600        0.40218
N          3.57401       -0.29703        0.45724
H          6.49765        0.29274        2.98582
H          5.33299       -1.91153        2.88905
H          5.95904        2.00183        1.16832
H          4.09178        1.53969       -0.38247
C          0.31101       -0.11943        2.47050
C          0.33340       -0.14208        3.83565
C          1.30138       -0.95183        4.49945
C          2.07316       -1.78712        3.73670
C          1.99887       -1.75699        2.31812
N          1.20146       -0.80867        1.68293
H          1.36768       -0.96119        5.58941
H         -0.41922        0.49159        1.93216
H         -0.39181        0.45163        4.39396
H          2.74225       -2.51586        4.20259
H          2.13941       -2.70848        1.80074
H          3.87112       -2.33631        0.91783
115
Syn-2
Zr         1.44922        0.39214       -0.23729
Cl         2.23264        1.28581       -2.46488
P          0.56228        2.96904       -0.07182
P          1.55819       -2.07440       -1.35191
N         -0.71622       -0.17196       -0.40422
C         -1.26143       -1.39547        0.00670
C         -0.65221       -2.65168        0.24773
C         -1.47891       -3.70015        0.65116
H         -0.99640       -4.66586        0.82549
C         -2.87125       -3.60126        0.83659
C         -3.45974       -2.36994        0.57637
H         -4.53555       -2.22422        0.68004
C         -2.66725       -1.29581        0.16471
C         -3.01878        0.04917       -0.19585
C         -4.26052        0.68903       -0.23653
H         -5.15040        0.13338        0.06171
C         -4.34360        2.00967       -0.65814
C         -3.14080        2.64057       -1.03035
H         -3.18247        3.67425       -1.38488
C         -1.88078        2.04288       -0.99168
C         -1.80834        0.69740       -0.55262
C         -0.70337        2.87809       -1.40916
H         -1.04456        3.88380       -1.69271
H         -0.18018        2.44870       -2.27958
C          0.80880       -2.96678        0.06911
H          0.93665       -4.05411       -0.03967
H          1.38903       -2.65642        0.95538
C         -3.66120       -4.83116        1.28662
C         -3.12136       -5.31833        2.63895
H         -2.05833       -5.59518        2.57913
H         -3.67959       -6.20488        2.98041
H         -3.21862       -4.53385        3.40491
C         -5.15006       -4.52219        1.44611
H         -5.32376       -3.73489        2.19538
H         -5.68527       -5.42411        1.78042
H         -5.60411       -4.19953        0.49681
C         -3.50808       -5.94513        0.24044
H         -3.88951       -5.61657       -0.73861
H         -4.06998       -6.84280        0.54510
H         -2.45607       -6.23921        0.10833
C         -5.65796        2.78812       -0.73335
C         -5.91484        3.21794       -2.18476
H         -5.10638        3.85668       -2.57062
H         -6.85596        3.78632       -2.25991
H         -5.99015        2.33976       -2.84417
C         -6.84359        1.94559       -0.26266
H         -6.97774        1.04885       -0.88634
H         -7.77057        2.53588       -0.32546
H         -6.72365        1.62275        0.78272
C         -5.56456        4.03220        0.16258
H         -5.37046        3.74741        1.20820
H         -6.50594        4.60403        0.13080
H         -4.75548        4.70640       -0.15600
C          1.74775        4.35477       -0.46588
H          1.39048        5.19607        0.15330
C          3.15328        3.97310       -0.00596
H          3.17477        3.62391        1.03692
H          3.82663        4.84120       -0.08765
H          3.56172        3.16850       -0.63492
C          1.72804        4.79555       -1.92473
H          2.01948        3.97189       -2.59196
H          2.44827        5.61726       -2.06549
H          0.74127        5.16601       -2.23713
C         -0.34721        3.53032        1.44006
H         -0.99046        2.66739        1.68433
C          0.64071        3.73297        2.58208
H          1.29327        2.85879        2.71980
H          0.09496        3.88828        3.52553
H          1.27108        4.62141        2.41660
C         -1.22324        4.75375        1.20665
H         -0.63352        5.62447        0.87715
H         -1.72097        5.03729        2.14778
H         -2.01027        4.56281        0.46507
C          3.25441       -2.80284       -1.52950
H          3.69043       -2.52820       -0.55149
C          4.06624       -2.08248       -2.60359
H          3.80639       -2.44234       -3.60966
H          5.13908       -2.27252       -2.44646
H          3.90903       -0.99552       -2.58389
C          3.32914       -4.31689       -1.68180
H          2.76836       -4.85469       -0.90350
H          4.37972       -4.64143       -1.61227
H          2.95124       -4.64189       -2.66217
C          0.44172       -2.44594       -2.78598
H         -0.45256       -1.87032       -2.48830
C          0.96553       -1.85003       -4.08916
H          1.30796       -0.81290       -3.95915
H          0.16305       -1.85392       -4.84347
H          1.79923       -2.44018       -4.49816
C          0.03506       -3.90723       -2.93295
H          0.88225       -4.54281       -3.22785
H         -0.73023       -3.99406       -3.72099
H         -0.40414       -4.31245       -2.01009
C          3.53934       -0.76397        1.70242
C          4.87532       -0.68511        2.38650
C          5.96180       -0.26389        1.71777
C          5.83349        0.21419        0.35732
C          4.58844        0.38781       -0.15923
N          3.42463        0.06939        0.49825
H          6.94108       -0.25109        2.20420
H          4.93699       -1.03852        3.41902
H          6.70602        0.52710       -0.21643
H          4.45510        0.85821       -1.13723
C          0.07391        0.07036        2.58986
C          0.15493        0.47742        3.89218
C          1.44195        0.92068        4.38239
C          2.55756        0.57435        3.70571
C          2.36182       -0.46314        2.63550
N          1.19667       -0.12828        1.81993
H          1.48366        1.60445        5.23552
H         -0.89220       -0.02530        2.08547
H         -0.75805        0.64269        4.46583
H          3.54992        0.96145        3.94600
H          2.12182       -1.41695        3.16331
H          3.39723       -1.82757        1.38889
115
Syn-3
Zr         1.56756        0.05515       -0.02855
Cl         2.97240        0.77950       -1.95322
P          1.28796        2.80904       -0.05436
P          1.44835       -2.27069       -1.45061
N         -0.56750       -0.14101       -0.68684
C         -1.39021       -1.22986       -0.36775
C         -1.10261       -2.60916       -0.25395
C         -2.14466       -3.45363        0.13203
H         -1.90618       -4.51743        0.22325
C         -3.45818       -3.03275        0.40464
C         -3.74230       -1.68245        0.22854
H         -4.74701       -1.29065        0.39148
C         -2.72913       -0.80719       -0.16072
C         -2.75133        0.60372       -0.42662
C         -3.80170        1.52455       -0.40821
H         -4.79771        1.18347       -0.12351
C         -3.56715        2.84850       -0.76016
C         -2.25372        3.19255       -1.13393
H         -2.05344        4.22136       -1.44443
C         -1.17332        2.30945       -1.14972
C         -1.42269        0.96740       -0.76624
C          0.17440        2.85713       -1.53183
H          0.07006        3.87669       -1.92936
H          0.67049        2.24942       -2.30564
C          0.22555       -3.27262       -0.52015
H          0.05272       -4.22900       -1.03679
H          0.72197       -3.52918        0.43363
C         -4.49680       -4.05328        0.87244
C         -4.02966       -4.66690        2.20077
H         -3.05944       -5.17460        2.09412
H         -4.75961       -5.40760        2.56577
H         -3.91420       -3.88773        2.96994
C         -5.86568       -3.40982        1.09439
H         -5.82464       -2.62245        1.86226
H         -6.58575       -4.16968        1.43480
H         -6.26216       -2.96634        0.16827
C         -4.64903       -5.16010       -0.18054
H         -4.98279       -4.74088       -1.14222
H         -5.39228       -5.90519        0.14625
H         -3.70142       -5.69035       -0.35685
C         -4.65496        3.92371       -0.75888
C         -4.80312        4.50812       -2.17090
H         -3.86708        4.96564       -2.52434
H         -5.58279        5.28671       -2.18745
H         -5.08459        3.72419       -2.89052
C         -6.00893        3.36081       -0.32623
H         -6.35714        2.56954       -1.00734
H         -6.76523        4.16062       -0.33050
H         -5.96970        2.94475        0.69196
C         -4.26117        5.04003        0.22011
H         -4.15203        4.64344        1.24149
H         -5.02983        5.82941        0.23828
H         -3.30626        5.50969       -0.05958
C          2.79116        3.88411       -0.34093
H          2.55323        4.80381        0.21884
C          4.02471        3.25209        0.30031
H          3.84300        2.94171        1.34046
H          4.85740        3.97368        0.30223
H          4.34436        2.36300       -0.25989
C          3.02188        4.27533       -1.79518
H          3.21888        3.39310       -2.41970
H          3.89889        4.93937       -1.85996
H          2.16558        4.81936       -2.21990
C          0.35670        3.72648        1.26184
H         -0.59009        3.16723        1.33281
C          1.10626        3.61819        2.58680
H          1.36904        2.57478        2.81862
H          0.48622        4.01184        3.40762
H          2.03506        4.21108        2.56851
C          0.00916        5.16517        0.90108
H          0.90369        5.80146        0.81350
H         -0.62040        5.60196        1.69277
H         -0.55470        5.23433       -0.03941
C          2.94602       -3.36991       -1.41234
H          3.05614       -3.50595       -0.31969
C          4.20876       -2.66894       -1.90346
H          4.21326       -2.55027       -2.99601
H          5.09152       -3.26827       -1.63030
H          4.31945       -1.67204       -1.45878
C          2.76347       -4.73780       -2.05982
H          1.88457       -5.27700       -1.67763
H          3.64695       -5.36525       -1.86032
H          2.66391       -4.65370       -3.15247
C          0.72609       -2.11268       -3.16166
H          0.09310       -1.21713       -3.03207
C          1.78489       -1.79974       -4.21358
H          2.43814       -0.97208       -3.90485
H          1.29126       -1.50891       -5.15434
H          2.41043       -2.67864       -4.43289
C         -0.17648       -3.26818       -3.58083
H          0.37143       -4.21991       -3.65291
H         -0.59540       -3.05552       -4.57764
H         -1.02419       -3.40221       -2.89391
C          2.67503       -1.26440        2.32839
C          3.25147       -0.67293        3.57910
C          4.54281       -0.28952        3.54147
C          5.26829       -0.28838        2.28473
C          4.54710       -0.36236        1.13159
N          3.19894       -0.60553        1.13582
H          5.03892        0.08831        4.44034
H          2.63934       -0.61784        4.48225
H          6.33458       -0.06263        2.24959
H          4.99429       -0.13332        0.15872
C         -0.52445        0.51031        2.42846
C         -1.36154       -0.31068        3.12845
C         -0.88090       -1.61362        3.48211
C          0.33170       -2.03753        3.05941
C          1.15045       -1.17742        2.16909
N          0.73367        0.19229        2.03255
H         -1.49131       -2.26377        4.11523
H         -0.84782        1.52388        2.18321
H         -2.34055        0.04393        3.44753
H          0.72334       -3.02619        3.31062
H          1.05815       -1.67255        1.09192
H          2.93575       -2.35138        2.28260
115
Syn-3-TS
Zr         1.54956        0.26026        0.09730
Cl         2.98279       -0.13363        2.09329
P          1.71478       -2.51642        0.19817
P          1.01037        2.58539        1.34468
N         -0.64343        0.07581        0.64675
C         -1.62595        1.01547        0.30199
C         -1.56552        2.42106        0.15341
C         -2.73378        3.07922       -0.23531
H         -2.66976        4.16573       -0.34487
C         -3.96656        2.45143       -0.48881
C         -4.02651        1.07620       -0.29582
H         -4.95499        0.52317       -0.44371
C         -2.88214        0.38337        0.10105
C         -2.68376       -1.00803        0.38994
C         -3.57621       -2.08311        0.37232
H         -4.60947       -1.90719        0.07060
C         -3.14071       -3.34795        0.74759
C         -1.79604       -3.47107        1.14777
H         -1.44141       -4.44856        1.48511
C         -0.86968       -2.42754        1.16404
C         -1.31823       -1.14885        0.74913
C          0.53177       -2.74219        1.60212
H          0.57491       -3.76434        2.00459
H          0.87863       -2.05935        2.39565
C         -0.35975        3.29819        0.36026
H         -0.68070        4.25877        0.79101
H          0.10289        3.52343       -0.61731
C         -5.16160        3.28900       -0.94566
C         -4.81449        3.97909       -2.27318
H         -3.94423        4.64458       -2.17077
H         -5.66216        4.58658       -2.62954
H         -4.57518        3.23423       -3.04802
C         -6.40789        2.42986       -1.16105
H         -6.24367        1.65965       -1.93009
H         -7.24545        3.06114       -1.49542
H         -6.72004        1.92654       -0.23337
C         -5.48455        4.35008        0.11599
H         -5.73519        3.87637        1.07752
H         -6.34309        4.96546       -0.19835
H         -4.63472        5.02710        0.28883
C         -4.04377       -4.58197        0.75048
C         -4.13461       -5.14910        2.17444
H         -3.14696       -5.44040        2.56187
H         -4.77887       -6.04293        2.19549
H         -4.55769       -4.40379        2.86519
C         -5.45805       -4.25121        0.27275
H         -5.94550       -3.51136        0.92571
H         -6.07850       -5.16048        0.27955
H         -5.45863       -3.85555       -0.75445
C         -3.45362       -5.64460       -0.18867
H         -3.37343       -5.25707       -1.21618
H         -4.09272       -6.54208       -0.20900
H         -2.44811       -5.95839        0.12911
C          3.31005       -3.38708        0.64568
H          3.21888       -4.36582        0.14512
C          4.50620       -2.65437        0.04568
H          4.35505       -2.38608       -1.01029
H          5.40618       -3.28675        0.11250
H          4.70096       -1.72511        0.59746
C          3.49020       -3.64067        2.13747
H          3.51551       -2.69626        2.69902
H          4.44745       -4.16018        2.30517
H          2.69537       -4.27521        2.55488
C          1.02728       -3.55728       -1.17638
H          0.03750       -3.10658       -1.35399
C          1.88136       -3.38086       -2.42890
H          2.03711       -2.31716       -2.66256
H          1.39001       -3.85751       -3.29212
H          2.86652       -3.86001       -2.31099
C          0.81162       -5.02265       -0.82228
H          1.76174       -5.54915       -0.64154
H          0.31273       -5.53745       -1.65909
H          0.17515       -5.14728        0.06414
C          2.30253        3.91449        1.19123
H          2.32443        4.04481        0.09313
C          3.68757        3.43484        1.61252
H          3.74679        3.23737        2.69189
H          4.43489        4.20716        1.37049
H          3.96701        2.51228        1.08701
C          1.93133        5.24909        1.82749
H          0.95248        5.62237        1.49240
H          2.68236        6.01042        1.56187
H          1.91119        5.18020        2.92508
C          0.34573        2.46408        3.08438
H         -0.13923        1.47205        3.04743
C          1.45554        2.40430        4.12948
H          2.21207        1.64842        3.87771
H          1.02420        2.14028        5.10820
H          1.95723        3.37712        4.24714
C         -0.72419        3.49172        3.43865
H         -0.33281        4.52006        3.43253
H         -1.09636        3.29025        4.45636
H         -1.58862        3.44219        2.76109
C          2.71865        1.23010       -2.42752
C          3.41390        0.53630       -3.56739
C          4.73226        0.29452       -3.41787
C          5.36959        0.52062       -2.13787
C          4.56485        0.64344       -1.04221
N          3.20837        0.75660       -1.13927
H          5.31552       -0.14076       -4.23485
H          2.86521        0.30536       -4.48330
H          6.44756        0.41071       -2.01640
H          4.96567        0.56589       -0.02635
C         -0.51160       -0.51291       -2.34633
C         -1.37068        0.27868       -3.07299
C         -0.87983        1.50871       -3.56722
C          0.40113        1.89473       -3.27669
C          1.20838        1.06115       -2.43263
N          0.77468       -0.19608       -2.09197
H         -1.51962        2.14566       -4.18362
H         -0.85811       -1.46999       -1.94812
H         -2.39035       -0.05204       -3.26744
H          0.81126        2.84453       -3.62528
H          1.10834        1.76990       -0.99587
H          2.91736        2.32744       -2.49345
115
Syn-4
Zr         1.43829       -0.63523       -0.09924
Cl         2.68881       -0.58546       -2.28019
P          1.83068        2.12489       -0.52818
P          0.49329       -2.92963       -1.14854
N         -0.76186       -0.17726       -0.51845
C         -1.81808       -0.96049       -0.02014
C         -1.92113       -2.35055        0.23244
C         -3.13652       -2.82754        0.72701
H         -3.19813       -3.90435        0.90979
C         -4.27333       -2.03814        0.98182
C         -4.18087       -0.68590        0.67879
H         -5.03311       -0.01685        0.80407
C         -2.98447       -0.17057        0.17510
C         -2.66532        1.14412       -0.30221
C         -3.45232        2.29525       -0.40774
H         -4.47645        2.27113       -0.03326
C         -2.93073        3.43328       -1.00820
C         -1.60824        3.35654       -1.48845
H         -1.19055        4.22692       -2.00159
C         -0.78263        2.23839       -1.37566
C         -1.31994        1.08727       -0.74961
C          0.61576        2.33343       -1.90509
H          0.75404        3.29031       -2.42756
H          0.84561        1.52656       -2.62051
C         -0.86491       -3.39393       -0.01322
H         -1.35225       -4.31745       -0.36002
H         -0.34364       -3.62566        0.92963
C         -5.54102       -2.69106        1.53474
C         -5.23368       -3.31547        2.90343
H         -4.44368       -4.07805        2.83470
H         -6.13219       -3.79877        3.32039
H         -4.89453       -2.54742        3.61555
C         -6.67136       -1.67687        1.71071
H         -6.39386       -0.87629        2.41323
H         -7.56511       -2.17815        2.11280
H         -6.95305       -1.21171        0.75380
C         -6.02102       -3.78347        0.56826
H         -6.24571       -3.35816       -0.42193
H         -6.93558       -4.26381        0.95197
H         -5.26432       -4.57002        0.43059
C         -3.71953        4.73355       -1.17224
C         -3.83335        5.08152       -2.66339
H         -2.84516        5.21872       -3.12696
H         -4.39984        6.01676       -2.80038
H         -4.35194        4.28127       -3.21306
C         -5.13030        4.61747       -0.59517
H         -5.71427        3.83458       -1.10247
H         -5.66711        5.56983       -0.72404
H         -5.11152        4.38809        0.48117
C         -2.98849        5.86628       -0.43626
H         -2.89190        5.63711        0.63635
H         -3.54110        6.81447       -0.53660
H         -1.97602        6.02672       -0.83605
C          3.47169        2.78080       -1.15074
H          3.49766        3.81518       -0.76664
C          4.63738        2.01029       -0.54132
H          4.55347        1.89388        0.54899
H          5.58310        2.53230       -0.75950
H          4.69836        1.00192       -0.97166
C          3.57799        2.84326       -2.67004
H          3.46976        1.84365       -3.11399
H          4.57130        3.23132       -2.94731
H          2.82838        3.50971       -3.11965
C          1.32310        3.39994        0.73069
H          0.34073        3.03579        1.07745
C          2.29366        3.39498        1.90878
H          2.48148        2.38488        2.29572
H          1.89276        4.00678        2.73232
H          3.26770        3.82461        1.62670
C          1.14167        4.80554        0.17284
H          2.08584        5.21684       -0.21783
H          0.80056        5.48317        0.97231
H          0.39092        4.84142       -0.62633
C          1.59295       -4.42359       -0.99791
H          1.70637       -4.46920        0.10096
C          2.98238       -4.20204       -1.58621
H          2.96124       -4.11512       -2.68152
H          3.63211       -5.05407       -1.33000
H          3.44935       -3.29063       -1.19115
C          0.97240       -5.73226       -1.47442
H         -0.01184       -5.92504       -1.02361
H          1.62829       -6.57567       -1.20421
H          0.85486       -5.74880       -2.56807
C         -0.30183       -2.82893       -2.83612
H         -0.62355       -1.77169       -2.84591
C          0.70021       -3.02313       -3.96971
H          1.58633       -2.38661       -3.84245
H          0.22674       -2.75836       -4.92870
H          1.02685       -4.07144       -4.04769
C         -1.54479       -3.69471       -3.01718
H         -1.31572       -4.76945       -2.95670
H         -1.97436       -3.50862       -4.01516
H         -2.32493       -3.46249       -2.27829
C          3.24338       -0.62494        2.50789
C          4.45145        0.12886        3.01184
C          5.63375       -0.18027        2.43840
C          5.65694       -1.01849        1.26886
C          4.48179       -1.15357        0.57641
N          3.27082       -0.75860        1.05612
H          6.56203        0.28112        2.78881
H          4.35941        0.86869        3.80993
H          6.59561       -1.33405        0.81326
H          4.49491       -1.49936       -0.46169
C         -0.18327        0.71308        2.45834
C         -0.45187        1.04696        3.77715
C          0.53141        0.81129        4.73568
C          1.74196        0.26462        4.33160
C          1.94900       -0.02919        2.98138
N          0.98921        0.19026        2.07209
H          0.35455        1.04762        5.78756
H         -0.93428        0.86057        1.68124
H         -1.42229        1.47112        4.03797
H          2.53556        0.05663        5.05083
H          0.99249       -1.99842        1.07740
H          3.27182       -1.66154        2.93561
115
Syn-4-TS
Zr        -1.51766        0.07065       -0.21756
Cl        -2.65248       -0.47907       -2.36604
P         -1.18294       -2.66876       -0.36400
P         -1.25204        2.53351       -1.26170
N          0.72532        0.22226       -0.53825
C          1.52535        1.28918       -0.09634
C          1.23413        2.66023        0.11117
C          2.27566        3.48204        0.54680
H          2.03401        4.53863        0.69400
C          3.59300        3.05533        0.79523
C          3.87662        1.71634        0.55879
H          4.88216        1.31723        0.69691
C          2.86501        0.86318        0.11321
C          2.91358       -0.51858       -0.26799
C          3.98287       -1.41903       -0.29715
H          4.96161       -1.08766        0.05185
C          3.78748       -2.70547       -0.78058
C          2.49267       -3.03042       -1.23059
H          2.32167       -4.02661       -1.64745
C          1.39676       -2.16806       -1.20204
C          1.60260       -0.86256       -0.68839
C          0.08489       -2.69345       -1.70538
H          0.22212       -3.70559       -2.11132
H         -0.33209       -2.06586       -2.51064
C         -0.09072        3.34304       -0.09766
H          0.08725        4.38244       -0.41316
H         -0.65040        3.38222        0.85174
C          4.63707        4.06246        1.27950
C          4.18270        4.66050        2.61885
H          3.21454        5.17486        2.52726
H          4.91900        5.39385        2.98575
H          4.07201        3.87357        3.38064
C          6.00437        3.40940        1.48294
H          5.96341        2.60577        2.23395
H          6.72817        4.15952        1.83677
H          6.39665        2.98483        0.54627
C          4.78724        5.18370        0.24107
H          5.11202        4.77667       -0.72886
H          5.53610        5.92083        0.57315
H          3.84019        5.71955        0.07921
C          4.89489       -3.75840       -0.84324
C          5.09609       -4.20897       -2.29719
H          4.18105       -4.65104       -2.71870
H          5.89280       -4.96765       -2.36018
H          5.38021       -3.35777       -2.93455
C          6.22423       -3.21487       -0.31920
H          6.57615       -2.35867       -0.91452
H          6.99611       -3.99780       -0.37261
H          6.14714       -2.89405        0.73085
C          4.49256       -4.96568        0.01684
H          4.34132       -4.66510        1.06513
H          5.27603       -5.74018       -0.00956
H          3.55740       -5.42444       -0.33743
C         -2.57088       -3.80262       -0.90598
H         -2.32564       -4.75977       -0.41500
C         -3.91553       -3.32065       -0.37240
H         -3.88204       -3.04879        0.69224
H         -4.67369       -4.10957       -0.50212
H         -4.25063       -2.43477       -0.92683
C         -2.62465       -4.04810       -2.40961
H         -2.78321       -3.10944       -2.95924
H         -3.46809       -4.71981       -2.63653
H         -1.71241       -4.52719       -2.79208
C         -0.40145       -3.59934        1.04354
H          0.44718       -2.95625        1.33086
C         -1.37278       -3.68057        2.21758
H         -1.81069       -2.70277        2.46274
H         -0.85237       -4.05304        3.11365
H         -2.19934       -4.37755        2.00601
C          0.15033       -4.96845        0.66910
H         -0.64081       -5.65570        0.32952
H          0.62413       -5.43160        1.54961
H          0.91439       -4.90455       -0.11637
C         -2.72022        3.66914       -1.17681
H         -2.84462        3.75039       -0.08161
C         -3.98381        3.01498       -1.72630
H         -3.91274        2.81331       -2.80459
H         -4.84590        3.68166       -1.56521
H         -4.19851        2.06526       -1.21779
C         -2.49371        5.06642       -1.74236
H         -1.59445        5.54872       -1.33191
H         -3.35360        5.70976       -1.49561
H         -2.40184        5.05222       -2.83839
C         -0.40494        2.62236       -2.92248
H          0.22690        1.71715       -2.87358
C         -1.38652        2.44585       -4.07683
H         -2.03911        1.57427       -3.92789
H         -0.82975        2.29570       -5.01551
H         -2.01753        3.33737       -4.21218
C          0.51556        3.82136       -3.12452
H         -0.03450        4.77388       -3.12394
H          1.01642        3.73376       -4.10246
H          1.30324        3.87228       -2.35926
C         -3.22392        0.44802        2.24880
C         -4.42949        0.65261        3.04913
C         -5.65850        0.58573        2.48381
C         -5.78753        0.24346        1.09534
C         -4.65700       -0.03499        0.38564
N         -3.39012        0.00860        0.88985
H         -6.55009        0.78357        3.08414
H         -4.31748        0.92185        4.10109
H         -6.76207        0.18766        0.61009
H         -4.71807       -0.30778       -0.67118
C          0.24320       -0.57587        2.47442
C          0.49753       -0.74386        3.81854
C         -0.56280       -0.57895        4.72598
C         -1.80722       -0.22205        4.24969
C         -2.00213       -0.04972        2.86544
N         -0.97867       -0.26125        1.99468
H         -0.40715       -0.73709        5.79579
H          1.03948       -0.69066        1.73650
H          1.50428       -0.99993        4.15038
H         -2.65075       -0.09698        4.92822
H         -1.88683        1.73560        1.03135
H         -2.51687        1.59290        1.88906
115
Anti-1
Zr         1.46633       -0.00993       -0.34777
Cl         1.93496        0.30929       -2.78923
P          1.39967        2.63943        0.19803
P          1.03258       -2.62433       -0.97161
N         -0.79190        0.06323       -0.38632
C         -1.70880       -0.95025       -0.06460
C         -1.54764       -2.33765        0.19522
C         -2.69824       -3.07556        0.48751
H         -2.55459       -4.14363        0.67411
C         -4.00353       -2.55744        0.55833
C         -4.15277       -1.20002        0.30825
H         -5.13243       -0.72113        0.33620
C         -3.03138       -0.42596        0.00462
C         -2.93202        0.97271       -0.29763
C         -3.90568        1.97468       -0.35452
H         -4.94384        1.71619       -0.14179
C         -3.53950        3.27588       -0.67505
C         -2.17628        3.51293       -0.94295
H         -1.86398        4.52513       -1.21503
C         -1.17966        2.53903       -0.89949
C         -1.56068        1.22146       -0.54775
C          0.22493        2.95052       -1.20928
H          0.25726        4.01945       -1.47265
H          0.62295        2.39077       -2.07229
C         -0.26524       -3.12929        0.21976
H         -0.50740       -4.19376        0.07883
H          0.21147       -3.05772        1.21053
C         -5.17096       -3.48813        0.88903
C         -4.94441       -4.12145        2.26945
H         -4.01274       -4.70573        2.30156
H         -5.77466       -4.79908        2.52690
H         -4.87943       -3.34607        3.04831
C         -6.50326       -2.73868        0.91619
H         -6.50689       -1.94341        1.67713
H         -7.32062       -3.43539        1.15804
H         -6.73244       -2.28150       -0.05838
C         -5.25960       -4.59285       -0.17396
H         -5.42061       -4.16041       -1.17342
H         -6.09637       -5.27607        0.04460
H         -4.33896       -5.19393       -0.21472
C         -4.53297        4.43674       -0.74463
C         -4.52680        5.03413       -2.15909
H         -3.53209        5.41246       -2.43793
H         -5.23649        5.87453       -2.22847
H         -4.81606        4.27684       -2.90368
C         -5.95715        3.98596       -0.41925
H         -6.31486        3.22561       -1.13004
H         -6.64415        4.84434       -0.47579
H         -6.02953        3.56721        0.59610
C         -4.12483        5.51556        0.26962
H         -4.12320        5.10856        1.29268
H         -4.82698        6.36452        0.23825
H         -3.11731        5.90758        0.06460
C          2.75658        3.85990       -0.18578
H          2.23595        4.82353       -0.33389
C          3.76582        4.02195        0.94460
H          3.30335        4.37759        1.87594
H          4.52906        4.76186        0.65401
H          4.28509        3.07638        1.15684
C          3.44606        3.46860       -1.48818
H          3.96168        2.50309       -1.38381
H          4.19702        4.22980       -1.75423
H          2.74657        3.37591       -2.33034
C          0.46816        3.30813        1.66567
H         -0.50738        2.80379        1.54034
C          1.07009        2.83580        2.98572
H          1.20559        1.74441        3.00034
H          0.40353        3.10096        3.82200
H          2.04818        3.29725        3.18746
C          0.22650        4.81084        1.62997
H          1.15952        5.38109        1.75894
H         -0.45295        5.10394        2.44654
H         -0.24400        5.12776        0.68778
C          2.31720       -3.95102       -0.69023
H          2.38519       -3.92907        0.41297
C          3.67722       -3.53208       -1.23952
H          3.68065       -3.48917       -2.33832
H          4.45133       -4.25356       -0.93210
H          3.97085       -2.53915       -0.86840
C          1.93249       -5.36593       -1.10582
H          0.96310       -5.67736       -0.69030
H          2.68980       -6.08090       -0.74485
H          1.88194       -5.46936       -2.19942
C          0.24273       -2.83467       -2.65026
H         -0.26369       -1.86054       -2.77072
C          1.28677       -2.95123       -3.75595
H          2.03965       -2.15381       -3.68953
H          0.79447       -2.85801       -4.73678
H          1.79301       -3.92835       -3.73635
C         -0.81428       -3.93030       -2.74272
H         -0.39059       -4.93377       -2.59155
H         -1.26160       -3.91342       -3.74989
H         -1.63005       -3.78232       -2.02170
C          4.03293        0.46656        1.50136
C          5.36243        0.64771        1.86785
C          6.37111        0.51323        0.92202
C          5.98081        0.19851       -0.39505
C          4.64766        0.04196       -0.69895
N          3.64492        0.18371        0.22020
H          7.42207        0.63732        1.18755
H          5.58935        0.89066        2.90834
H          6.71851        0.07814       -1.19082
H          4.32164       -0.18457       -1.71694
C          0.15402       -0.68499        2.50544
C         -0.07305       -1.42101        3.64466
C          0.86389       -2.39910        4.04324
C          2.01065       -2.54684        3.27491
C          2.19816       -1.75057        2.14729
N          1.25282       -0.85790        1.71631
H          0.70132       -3.00112        4.93882
H         -0.56967        0.05476        2.15842
H         -0.98773       -1.24629        4.21320
H          2.78696       -3.26514        3.54764
H          3.10468       -1.83131        1.54683
H          3.23445        0.59677        2.23216
115
Anti-1-TS
Zr        -1.42211       -0.15787       -0.43560
Cl        -1.90015       -0.53832       -2.85860
P         -1.00533       -2.79510        0.10054
P         -1.24744        2.49205       -1.09888
N          0.81753        0.01999       -0.37320
C          1.58523        1.13336        0.01121
C          1.23740        2.48456        0.27648
C          2.27106        3.35328        0.63813
H          1.98709        4.39144        0.83186
C          3.62614        2.99968        0.76358
C          3.95768        1.67896        0.49227
H          4.98870        1.32827        0.55242
C          2.95788        0.77721        0.12381
C          3.05034       -0.61236       -0.22257
C          4.14893       -1.47574       -0.27051
H          5.13531       -1.09120       -0.00822
C          3.96984       -2.80134       -0.64517
C          2.66028       -3.20575       -0.97174
H          2.49338       -4.24134       -1.28074
C          1.54214       -2.37356       -0.93719
C          1.73427       -1.02885       -0.53568
C          0.21217       -2.96606       -1.28889
H          0.32654       -4.02790       -1.55701
H         -0.23848       -2.45737       -2.15807
C         -0.13230        3.11025        0.21730
H         -0.01662        4.20111        0.12810
H         -0.68440        2.92213        1.15254
C          4.65099        4.06016        1.16796
C          4.28385        4.62392        2.54822
H          3.28574        5.08666        2.54724
H          5.00989        5.39276        2.85857
H          4.28126        3.82685        3.30749
C          6.06441        3.48226        1.24402
H          6.13351        2.67366        1.98755
H          6.77525        4.26889        1.54023
H          6.39429        3.08417        0.27236
C          4.64768        5.19409        0.13234
H          4.90563        4.81107       -0.86701
H          5.38226        5.96942        0.40396
H          3.66234        5.67837        0.06069
C          5.10987       -3.81885       -0.70930
C          5.23244       -4.36250       -2.14005
H          4.30717       -4.85844       -2.46914
H          6.04909       -5.09957       -2.20591
H          5.44534       -3.54874       -2.85000
C          6.44935       -3.19676       -0.31421
H          6.72866       -2.37188       -0.98718
H          7.24525       -3.95528       -0.36913
H          6.42992       -2.80818        0.71542
C          4.81163       -4.97586        0.25585
H          4.71950       -4.60801        1.28951
H          5.62088       -5.72341        0.22778
H          3.87324       -5.48995       -0.00092
C         -2.27711       -4.09098       -0.30167
H         -1.71210       -5.03935       -0.34911
C         -3.34953       -4.20489        0.77615
H         -2.93664       -4.48001        1.75651
H         -4.07391       -4.98535        0.49362
H         -3.90368       -3.26123        0.88730
C         -2.90246       -3.82467       -1.66612
H         -3.44715       -2.86998       -1.66967
H         -3.61846       -4.62760       -1.90328
H         -2.16165       -3.78605       -2.47658
C         -0.03811       -3.39674        1.57219
H          0.88518       -2.79768        1.47422
C         -0.69267       -3.02974        2.89992
H         -0.92760       -1.95754        2.96074
H         -0.00705       -3.26437        3.72974
H         -1.62201       -3.59059        3.07681
C          0.34239       -4.86932        1.49662
H         -0.53563       -5.52467        1.60833
H          1.04243       -5.11797        2.31024
H          0.84321       -5.12024        0.55003
C         -2.70964        3.63422       -0.92028
H         -2.87103        3.58597        0.17246
C         -3.95379        3.06380       -1.59438
H         -3.84740        3.02513       -2.68801
H         -4.82845        3.69374       -1.36639
H         -4.17471        2.04508       -1.24443
C         -2.46390        5.09129       -1.29440
H         -1.57788        5.51115       -0.79639
H         -3.33036        5.70346       -0.99631
H         -2.33516        5.21449       -2.37961
C         -0.34336        2.80626       -2.69800
H          0.30139        1.91061       -2.75419
C         -1.28737        2.77510       -3.89581
H         -1.92725        1.88179       -3.88684
H         -0.69898        2.75333       -4.82659
H         -1.92409        3.67221       -3.93362
C          0.55894        4.03595       -2.70782
H         -0.01161        4.97170       -2.62006
H          1.10406        4.07427       -3.66489
H          1.30999        4.00640       -1.90635
C         -3.76577       -0.66896        1.58181
C         -5.11451       -0.80555        2.02526
C         -6.15422       -0.66967        1.14854
C         -5.85381       -0.50243       -0.23899
C         -4.54768       -0.49188       -0.64305
N         -3.48066       -0.59104        0.21027
H         -7.19083       -0.72056        1.48888
H         -5.28852       -0.98279        3.08940
H         -6.64516       -0.42196       -0.98564
H         -4.28717       -0.41137       -1.70229
C         -0.55184        0.55435        2.50159
C         -0.68393        0.91586        3.81459
C         -1.89830        1.53616        4.24289
C         -2.90157        1.71591        3.33205
C         -2.77699        1.19304        2.00958
N         -1.53587        0.71390        1.56837
H         -2.00636        1.88299        5.27317
H          0.38577        0.13542        2.12709
H          0.15334        0.77110        4.49815
H         -3.83460        2.21414        3.60558
H         -3.42337        1.60076        1.22805
H         -2.98210       -1.11942        2.19557
115
Anti-2
Zr        -1.37532       -0.57698       -0.32381
Cl        -1.89318       -1.47738       -2.60791
P         -0.29065       -3.03764        0.00838
P         -1.76590        1.96554       -1.19756
N          0.74990        0.14276       -0.36407
C          1.19267        1.41653        0.02166
C          0.47690        2.60363        0.32214
C          1.22034        3.73459        0.65933
H          0.65525        4.64539        0.87556
C          2.62540        3.78006        0.74205
C          3.31448        2.60874        0.45617
H          4.40365        2.56910        0.49525
C          2.60714        1.45639        0.10395
C          3.06954        0.14292       -0.24462
C          4.36571       -0.37518       -0.30831
H          5.20628        0.27539       -0.06405
C          4.56187       -1.70014       -0.67333
C          3.41316       -2.45729       -0.97180
H          3.54217       -3.50015       -1.27441
C          2.10296       -1.97892       -0.92280
C          1.91353       -0.62725       -0.53474
C          1.01331       -2.94970       -1.28632
H          1.45107       -3.94126       -1.47066
H          0.48576       -2.64510       -2.20555
C         -1.01822        2.76246        0.28266
H         -1.26900        3.83233        0.31866
H         -1.49680        2.29076        1.15865
C          3.31580        5.08923        1.12685
C          2.84126        5.52547        2.52053
H          1.75331        5.68605        2.54982
H          3.32737        6.46894        2.81708
H          3.08565        4.76082        3.27366
C          4.83698        4.93988        1.16086
H          5.15528        4.18724        1.89816
H          5.30073        5.89781        1.44187
H          5.24013        4.65054        0.17839
C          2.95952        6.17366        0.09943
H          3.29026        5.88061       -0.90890
H          3.44746        7.12731        0.35788
H          1.87511        6.35486        0.05643
C          5.94073       -2.35629       -0.75519
C          6.18460       -2.86135       -2.18451
H          5.43125       -3.60261       -2.49019
H          7.17457       -3.33905       -2.26250
H          6.14630       -2.02986       -2.90476
C          7.05706       -1.37625       -0.39357
H          7.07871       -0.51421       -1.07754
H          8.03363       -1.87961       -0.46154
H          6.94900       -0.99690        0.63399
C          5.99886       -3.53783        0.22432
H          5.82300       -3.19859        1.25680
H          6.98636       -4.02538        0.18583
H          5.24137       -4.30065       -0.01068
C         -1.35072       -4.53241       -0.32649
H         -0.91252       -5.33239        0.29613
C         -2.77531       -4.25752        0.15178
H         -2.80830       -3.90635        1.19346
H         -3.38102       -5.17516        0.08428
H         -3.25429       -3.48705       -0.47082
C         -1.32558       -4.98303       -1.78230
H         -1.69144       -4.18892       -2.44950
H         -1.98339       -5.85830       -1.90387
H         -0.31964       -5.27809       -2.11287
C          0.60477       -3.38863        1.59186
H          1.18078       -2.46151        1.75757
C         -0.38367       -3.55034        2.74079
H         -1.09244       -2.71089        2.79615
H          0.16006       -3.58462        3.69729
H         -0.95381       -4.48909        2.65284
C          1.57886       -4.55536        1.49080
H          1.06657       -5.49937        1.24411
H          2.08140       -4.70340        2.45996
H          2.36133       -4.37509        0.74077
C         -3.54130        2.50784       -1.21362
H         -3.96145        1.87296       -0.41358
C         -4.20853        2.09886       -2.52335
H         -3.93096        2.77641       -3.34557
H         -5.30278        2.13907       -2.40976
H         -3.94214        1.07323       -2.81863
C         -3.81344        3.96261       -0.85385
H         -3.41631        4.23007        0.13594
H         -4.90232        4.12760       -0.81858
H         -3.39712        4.66315       -1.59191
C         -0.78081        2.65000       -2.61134
H          0.23789        2.37686       -2.28141
C         -1.04589        1.92252       -3.92572
H         -1.01953        0.83053       -3.80176
H         -0.27642        2.20392       -4.66204
H         -2.02283        2.18981       -4.35373
C         -0.84073        4.16502       -2.75734
H         -1.82324        4.49822       -3.12448
H         -0.08811        4.49614       -3.49078
H         -0.62640        4.68614       -1.81263
C         -3.78838       -0.49823        1.67641
C         -5.02167        0.34022        1.88275
C         -6.00303        0.27686        0.96305
C         -5.77590       -0.46027       -0.25962
C         -4.49617       -0.80012       -0.58274
N         -3.42628       -0.62144        0.26347
H         -6.93798        0.82872        1.09611
H         -5.10932        0.94405        2.79020
H         -6.57651       -0.61839       -0.98308
H         -4.25192       -1.17180       -1.58197
C         -0.22887       -0.04461        2.56702
C         -0.24713       -0.07824        3.92985
C         -1.47088       -0.46257        4.59390
C         -2.61697       -0.49410        3.88852
C         -2.61115        0.04149        2.48346
N         -1.34656       -0.20413        1.78378
H         -1.44039       -0.79406        5.63572
H          0.71954        0.04942        2.03363
H          0.68497        0.04172        4.48287
H         -3.55721       -0.85316        4.31554
H         -2.72943        1.15412        2.53973
H         -4.00176       -1.53286        2.03818
115
Anti-3
Zr         1.12139       -1.09640       -0.17989
Cl         1.90391       -2.74348        1.52155
P         -0.80779       -3.13057       -0.19127
P          2.54673        0.63084        1.39453
N         -0.36644        0.31497        0.68257
C         -0.33132        1.70162        0.47330
C          0.75728        2.60102        0.41454
C          0.46856        3.93831        0.13937
H          1.31934        4.62426        0.09229
C         -0.82260        4.45070       -0.07894
C         -1.88781        3.56332        0.03397
H         -2.91749        3.89757       -0.09723
C         -1.64270        2.22018        0.31888
C         -2.53901        1.11362        0.51019
C         -3.93383        1.04443        0.50218
H         -4.50563        1.94763        0.28668
C         -4.56876       -0.16179        0.77702
C         -3.75096       -1.27014        1.07028
H         -4.23071       -2.21801        1.32739
C         -2.35558       -1.24919        1.06928
C         -1.72449       -0.02093        0.75631
C         -1.62604       -2.53223        1.35999
H         -2.32172       -3.27970        1.76744
H         -0.81848       -2.39684        2.09822
C          2.21253        2.26133        0.62605
H          2.68491        3.05989        1.21747
H          2.75285        2.23869       -0.33811
C         -0.99801        5.92966       -0.42732
C         -0.25254        6.22591       -1.73720
H          0.82403        6.01690       -1.64887
H         -0.36763        7.28485       -2.01978
H         -0.64540        5.60500       -2.55703
C         -2.46954        6.29821       -0.61743
H         -2.93061        5.72249       -1.43431
H         -2.55851        7.36581       -0.87054
H         -3.05445        6.12368        0.29852
C         -0.42456        6.79997        0.69987
H         -0.94457        6.60156        1.64968
H         -0.54154        7.86939        0.46088
H          0.64726        6.60977        0.85897
C         -6.08918       -0.32967        0.77283
C         -6.56209       -0.79171        2.15851
H         -6.10829       -1.75174        2.44600
H         -7.65617       -0.92251        2.17008
H         -6.29588       -0.05199        2.92887
C         -6.80379        0.97812        0.43111
H         -6.58165        1.76721        1.16548
H         -7.89320        0.82038        0.43124
H         -6.52057        1.34775       -0.56611
C         -6.47724       -1.38013       -0.27873
H         -6.14297       -1.07089       -1.28127
H         -7.57055       -1.51551       -0.30766
H         -6.02520       -2.35989       -0.06313
C         -0.30073       -4.92344        0.00078
H         -1.10074       -5.46496       -0.53032
C          1.00901       -5.19142       -0.73750
H          0.99686       -4.78328       -1.75965
H          1.18414       -6.27693       -0.80850
H          1.85743       -4.74100       -0.20443
C         -0.28057       -5.43163        1.43660
H          0.46588       -4.89734        2.03989
H         -0.01832       -6.50192        1.44133
H         -1.26084       -5.33215        1.92512
C         -2.19153       -3.23575       -1.42712
H         -2.59801       -2.21142       -1.43611
C         -1.62071       -3.56760       -2.80383
H         -0.77814       -2.90997       -3.06685
H         -2.39781       -3.45752       -3.57657
H         -1.26617       -4.61006       -2.84722
C         -3.32857       -4.17080       -1.03419
H         -3.01686       -5.22680       -1.02610
H         -4.14766       -4.08240       -1.76575
H         -3.74590       -3.93002       -0.04697
C          4.40023        0.54060        1.32062
H          4.54368        0.57255        0.22369
C          4.96192       -0.79048        1.81169
H          4.99923       -0.83491        2.90944
H          5.98998       -0.91164        1.43630
H          4.37050       -1.64556        1.46175
C          5.13364        1.71953        1.94935
H          4.79575        2.69137        1.56215
H          6.21164        1.63945        1.73522
H          5.01905        1.72783        3.04419
C          1.90175        0.80357        3.13751
H          0.83942        0.54200        2.98731
C          2.51281       -0.21811        4.09053
H          2.50270       -1.23280        3.66907
H          1.93721       -0.23382        5.02965
H          3.55051        0.04239        4.34906
C          1.95991        2.21775        3.70546
H          2.99326        2.58347        3.80643
H          1.51108        2.22201        4.71197
H          1.39317        2.93472        3.09461
C          2.67789       -0.30138       -2.54674
C          3.91669        0.53778       -2.66784
C          5.10469       -0.05825       -2.42606
C          5.15627       -1.39659       -1.88139
C          4.01217       -1.89969       -1.33352
N          2.81111       -1.26202       -1.44699
H          6.03986        0.48742       -2.58446
H          3.85711        1.56454       -3.03538
H          6.10286       -1.92493       -1.76583
H          4.02480       -2.79322       -0.70042
C         -0.94558       -0.14691       -2.54158
C         -1.25353        1.04473       -3.12915
C         -0.19198        1.98713       -3.32568
C          1.06598        1.71053       -2.91643
C          1.37005        0.43702       -2.21340
N          0.29349       -0.52908       -2.14396
H         -0.39887        2.94207       -3.81676
H         -1.72852       -0.89079       -2.39191
H         -2.27119        1.25113       -3.45729
H          1.86971        2.43927       -3.03053
H          1.61411        0.75432       -1.10789
H          2.50036       -0.85582       -3.49756
115
Anti-3-TS
Zr         1.39588       -0.73870       -0.06361
Cl         2.42220       -2.08512        1.77267
P         -0.02178       -3.15443       -0.16524
P          2.22474        1.33128        1.43875
N         -0.50809        0.24744        0.63936
C         -0.82152        1.59279        0.40548
C         -0.00037        2.74305        0.36111
C         -0.61416        3.95550        0.04344
H          0.03317        4.83681        0.00719
C         -1.98745        4.11849       -0.21892
C         -2.79386        2.99186       -0.10210
H         -3.87265        3.04982       -0.25244
C         -2.21866        1.76103        0.21715
C         -2.81070        0.46912        0.42395
C         -4.14546        0.05522        0.40802
H         -4.92206        0.78385        0.17200
C         -4.46425       -1.26366        0.71000
C         -3.39798       -2.12730        1.02752
H         -3.62767       -3.16131        1.29803
C         -2.05202       -1.75981        1.03595
C         -1.73923       -0.41749        0.70773
C         -1.03260       -2.81779        1.34885
H         -1.52981       -3.72680        1.71598
H         -0.31805       -2.49397        2.12322
C          1.48012        2.80316        0.63890
H          1.69722        3.70878        1.22588
H          2.03477        2.89732       -0.31129
C         -2.52599        5.49830       -0.59997
C         -1.85333        5.95759       -1.90224
H         -0.75994        6.01796       -1.79545
H         -2.21821        6.95411       -2.19973
H         -2.07083        5.25448       -2.72150
C         -4.03848        5.47622       -0.82213
H         -4.32005        4.78731       -1.63304
H         -4.39159        6.48100       -1.10058
H         -4.57864        5.17341        0.08772
C         -2.21740        6.50328        0.51890
H         -2.68585        6.19041        1.46462
H         -2.60172        7.50289        0.25873
H         -1.13596        6.59788        0.69670
C         -5.89605       -1.80169        0.71989
C         -6.23908       -2.32292        2.12283
H         -5.56448       -3.13457        2.43381
H         -7.26853       -2.71526        2.14918
H         -6.15871       -1.51764        2.86889
C         -6.91160       -0.72212        0.34542
H         -6.89292        0.11840        1.05565
H         -7.92803       -1.14455        0.35600
H         -6.72748       -0.32280       -0.66366
C         -6.01423       -2.94777       -0.29594
H         -5.77422       -2.59595       -1.31138
H         -7.03882       -3.35335       -0.30657
H         -5.32982       -3.77593       -0.05863
C          0.88682       -4.77639        0.05433
H          0.28615       -5.48738       -0.53674
C          2.27761       -4.70426       -0.57218
H          2.25785       -4.26946       -1.58312
H          2.70990       -5.71519       -0.64448
H          2.94725       -4.08946        0.04504
C          0.92799       -5.28536        1.49023
H          1.45739       -4.58039        2.14656
H          1.46556       -6.24680        1.52189
H         -0.07771       -5.45739        1.90049
C         -1.28088       -3.55525       -1.47270
H         -1.91654       -2.65482       -1.49175
C         -0.58483       -3.70728       -2.82238
H          0.05888       -2.84260       -3.04349
H         -1.32989       -3.80261       -3.62828
H          0.03902       -4.61546       -2.84906
C         -2.18013       -4.74050       -1.14571
H         -1.62420       -5.69087       -1.12765
H         -2.96174       -4.83885       -1.91616
H         -2.68810       -4.62255       -0.17874
C          4.03501        1.74314        1.34091
H          4.14495        1.84716        0.24476
C          4.93562        0.58831        1.76632
H          4.96738        0.47301        2.85883
H          5.96300        0.77807        1.41799
H          4.60502       -0.36494        1.33584
C          4.43634        3.05370        2.00775
H          3.83382        3.90849        1.66806
H          5.48930        3.28134        1.77518
H          4.35236        2.99104        3.10345
C          1.58693        1.36786        3.19434
H          0.65632        0.78283        3.08371
C          2.49819        0.62459        4.16525
H          2.77022       -0.37180        3.79090
H          1.98102        0.49583        5.12957
H          3.42179        1.18925        4.36396
C          1.20953        2.75192        3.71174
H          2.07993        3.42306        3.77566
H          0.79336        2.65905        4.72818
H          0.44258        3.23366        3.08855
C          2.89751       -0.05621       -2.53409
C          4.01663        0.93975       -2.64526
C          5.25650        0.49315       -2.34685
C          5.43751       -0.81020       -1.75291
C          4.33927       -1.39587       -1.18854
N          3.08196       -0.89668       -1.35597
H          6.12696        1.14145       -2.48500
H          3.84815        1.94948       -3.02307
H          6.43203       -1.22229       -1.58112
H          4.43558       -2.23094       -0.48707
C         -0.77184       -0.12992       -2.44643
C         -1.19124        1.06652       -2.98508
C         -0.20394        2.00686       -3.33671
C          1.12111        1.72428       -3.11413
C          1.47775        0.49575       -2.47913
N          0.51866       -0.45923       -2.25409
H         -0.49067        2.96060       -3.78693
H         -1.50653       -0.88349       -2.15532
H         -2.25241        1.26152       -3.13530
H          1.89511        2.44822       -3.36484
H          1.71943        0.92695       -0.87494
H          2.91493       -0.71249       -3.43888
115
Anti-4
Zr         1.55176        0.07422        0.13024
Cl         2.73078       -0.48207        2.28711
P          1.06033       -2.69729        0.40305
P          1.35997        2.48936        1.29492
N         -0.68709        0.29023        0.54256
C         -1.44958        1.38071        0.09020
C         -1.12390        2.74877       -0.07864
C         -2.12972        3.59643       -0.54665
H         -1.86148        4.65040       -0.66542
C         -3.44575        3.20135       -0.85133
C         -3.77178        1.87037       -0.62514
H         -4.78371        1.49803       -0.79033
C         -2.79644        0.99162       -0.14819
C         -2.89732       -0.37995        0.26127
C         -3.99604       -1.24325        0.31186
H         -4.95886       -0.89537       -0.06454
C         -3.85296       -2.50957        0.86397
C         -2.57721       -2.85789        1.35091
H         -2.45005       -3.83452        1.82587
C         -1.45030       -2.03896        1.28615
C         -1.60485       -0.75374        0.71228
C         -0.14766       -2.57620        1.79750
H         -0.30538       -3.54848        2.28440
H          0.32152       -1.90489        2.53539
C          0.19128        3.41333        0.23021
H         -0.00677        4.40855        0.65585
H          0.75966        3.55961       -0.70261
C         -4.44730        4.23467       -1.36920
C         -3.92341        4.83763       -2.68059
H         -2.94920        5.32935       -2.54149
H         -4.62729        5.59112       -3.06980
H         -3.79669        4.05717       -3.44664
C         -5.81712        3.61167       -1.63937
H         -5.75764        2.81115       -2.39251
H         -6.50862        4.37846       -2.02105
H         -6.26070        3.19011       -0.72453
C         -4.62092        5.34803       -0.32591
H         -4.99715        4.93733        0.62366
H         -5.33871        6.10447       -0.68247
H         -3.67110        5.86143       -0.11528
C         -5.00041       -3.51554        0.96896
C         -5.25378       -3.85226        2.44548
H         -4.36261       -4.28487        2.92404
H         -6.07366       -4.58231        2.54219
H         -5.52983       -2.94849        3.00992
C         -6.29480       -2.96394        0.37146
H         -6.63094       -2.05788        0.89784
H         -7.09582       -3.71434        0.45511
H         -6.17734       -2.71790       -0.69494
C         -4.62443       -4.79549        0.20784
H         -4.43011       -4.57602       -0.85352
H         -5.44077       -5.53373        0.26243
H         -3.72071       -5.26676        0.62191
C          2.43019       -3.85222        0.94830
H          2.13570       -4.82670        0.52235
C          3.76154       -3.44044        0.32946
H          3.69397       -3.28946       -0.75785
H          4.51917       -4.21800        0.51820
H          4.11586       -2.49972        0.77080
C          2.54219       -4.01814        2.45953
H          2.76111       -3.05784        2.94719
H          3.36747       -4.71170        2.68778
H          1.62897       -4.43741        2.90526
C          0.15967       -3.69757       -0.88575
H         -0.67514       -3.03709       -1.17743
C          1.05064       -3.93176       -2.10202
H          1.48758       -3.00212       -2.48909
H          0.46686       -4.39223       -2.91462
H          1.87800       -4.61993       -1.86651
C         -0.41948       -5.01087       -0.37540
H          0.36983       -5.70847       -0.05314
H         -0.98090       -5.50894       -1.18241
H         -1.11404       -4.86488        0.46079
C          2.86265        3.58026        1.17537
H          2.97545        3.63416        0.07666
C          4.12433        2.92261        1.72398
H          4.08138        2.78472        2.81328
H          4.99621        3.55792        1.50021
H          4.30230        1.94063        1.26727
C          2.67365        4.99506        1.71247
H          1.78834        5.49415        1.29253
H          3.55106        5.61052        1.45581
H          2.58059        5.00291        2.80878
C          0.60343        2.53890        3.00327
H         -0.00828        1.61905        2.97793
C          1.63964        2.38160        4.11142
H          2.30585        1.52790        3.92679
H          1.12811        2.21153        5.07239
H          2.25114        3.28972        4.22511
C         -0.33533        3.71298        3.26132
H          0.19027        4.67965        3.23198
H         -0.77680        3.61163        4.26631
H         -1.16620        3.74715        2.54218
C          3.35685       -0.41132       -2.43884
C          4.14299        0.68534       -3.12107
C          5.33126        0.98094       -2.55567
C          5.66931        0.40259       -1.27638
C          4.63769       -0.07257       -0.51198
N          3.37048       -0.24313       -0.99648
H          5.99811        1.72350       -3.00403
H          3.75822        1.18773       -4.01132
H          6.65746        0.53620       -0.83516
H          4.76526       -0.25224        0.56071
C         -0.31577       -0.59976       -2.51543
C         -0.62676       -0.84941       -3.84377
C          0.41538       -0.96071       -4.76313
C          1.72143       -0.81361       -4.31511
C          1.95890       -0.56228       -2.96151
N          0.94794       -0.46795       -2.08746
H          0.21046       -1.15939       -5.81766
H         -1.10061       -0.49396       -1.76376
H         -1.67100       -0.94956       -4.14264
H          2.56904       -0.89394       -4.99825
H          1.41594        1.55760       -0.94984
H          3.88003       -1.37765       -2.66330
115
Anti-4-TS
Zr         1.44906        0.40757       -0.16995
Cl         2.67814        1.39019       -2.09858
P          0.47762        2.99779       -0.23225
P          1.85848       -1.94006       -1.44907
N         -0.60975       -0.33415       -0.63428
C         -1.12157       -1.58305       -0.25167
C         -0.49590       -2.84593       -0.13598
C         -1.28960       -3.91623        0.28047
H         -0.79451       -4.88804        0.36415
C         -2.66184       -3.83378        0.58117
C         -3.27540       -2.59823        0.41069
H         -4.34382       -2.46753        0.58604
C         -2.51803       -1.50357       -0.00994
C         -2.90641       -0.15831       -0.32948
C         -4.15934        0.46050       -0.31333
H         -5.02535       -0.11091        0.02285
C         -4.28519        1.77727       -0.73822
C         -3.11352        2.42619       -1.17329
H         -3.19402        3.45160       -1.54326
C         -1.84093        1.85387       -1.18300
C         -1.72400        0.51372       -0.73622
C         -0.69243        2.70899       -1.63577
H         -1.06933        3.65621       -2.04692
H         -0.09374        2.22130       -2.42368
C          0.93972       -3.17417       -0.45358
H          0.97599       -4.15318       -0.95437
H          1.52184       -3.26601        0.47780
C         -3.40928       -5.08209        1.05298
C         -2.77753       -5.58475        2.35932
H         -1.71722       -5.84545        2.22485
H         -3.30150       -6.48395        2.72161
H         -2.83434       -4.81370        3.14288
C         -4.88828       -4.79409        1.31275
H         -5.02327       -4.02686        2.09034
H         -5.39237       -5.70976        1.65788
H         -5.40382       -4.45430        0.40154
C         -3.31152       -6.17706       -0.01901
H         -3.75761       -5.83817       -0.96665
H         -3.84398       -7.08528        0.30655
H         -2.26732       -6.45803       -0.22167
C         -5.61606        2.53066       -0.75757
C         -5.94857        2.94581       -2.19785
H         -5.17330        3.60002       -2.62385
H         -6.90443        3.49301       -2.23266
H         -6.03469        2.06228       -2.84864
C         -6.76233        1.66993       -0.22623
H         -6.91068        0.76728       -0.83801
H         -7.70159        2.24346       -0.24653
H         -6.58615        1.35487        0.81361
C         -5.50392        3.78234        0.12559
H         -5.25340        3.50829        1.16219
H         -6.45699        4.33525        0.13731
H         -4.72506        4.47035       -0.23550
C          1.56279        4.45555       -0.68632
H          1.05703        5.30965       -0.20506
C          2.95223        4.31783       -0.07019
H          2.91286        4.11142        1.00958
H          3.51735        5.25295       -0.21175
H          3.51337        3.50477       -0.55273
C          1.62962        4.73770       -2.18290
H          2.06386        3.88905       -2.72933
H          2.26981        5.61710       -2.35784
H          0.64199        4.96042       -2.61096
C         -0.58279        3.65903        1.14417
H         -1.27566        2.82640        1.34842
C          0.26433        3.90051        2.39030
H          0.94417        4.75665        2.25467
H          0.86788        3.02093        2.65684
H         -0.38582        4.13330        3.24788
C         -1.40925        4.88410        0.77487
H         -0.77698        5.75995        0.56005
H         -2.06269        5.15775        1.61867
H         -2.05723        4.70471       -0.09302
C          3.58323       -2.63408       -1.42181
H          3.78757       -2.58089       -0.33582
C          4.60378       -1.73495       -2.11338
H          4.57774       -1.85740       -3.20520
H          5.61644       -2.00020       -1.77163
H          4.43634       -0.67348       -1.89161
C          3.71253       -4.08257       -1.87881
H          3.03263       -4.76299       -1.34650
H          4.73984       -4.43731       -1.69695
H          3.52033       -4.18152       -2.95820
C          1.07971       -2.04618       -3.14477
H          0.24028       -1.33750       -3.02637
C          1.99515       -1.51373       -4.24208
H          2.43889       -0.54426       -3.97574
H          1.41811       -1.37981       -5.17098
H          2.80852       -2.22132       -4.46309
C          0.49242       -3.40684       -3.50506
H          1.26291       -4.19143       -3.55394
H          0.02127       -3.34847       -4.49980
H         -0.28428       -3.72596       -2.79548
C          3.07361       -0.08697        2.43935
C          3.36441        0.56790        1.12792
C          4.72911        0.45006        0.70292
C          5.64195       -0.20305        1.48191
C          5.28020       -0.52472        2.84150
N          4.09133       -0.40105        3.33499
H          5.02661        0.90363       -0.24779
H          2.95340        1.62227        1.01399
H          6.67265       -0.34602        1.15098
H          6.07708       -0.82994        3.53402
C         -0.48667        0.52579        2.45120
C         -0.85909        0.46788        3.77539
C          0.14153        0.29375        4.75135
C          1.45088        0.14383        4.35121
C          1.76443        0.19929        2.97874
N          0.80044        0.43423        2.04632
H         -0.12005        0.26713        5.81201
H         -1.23648        0.64126        1.66512
H         -1.91340        0.54978        4.04252
H          2.27507       -0.02460        5.04517
H          1.97583       -1.30924        0.92863
H          2.51386       -1.22362        1.78383
113
Anti-5
Zr        -1.24470       -0.96988       -0.25964
Cl        -2.01657       -2.33333       -2.17269
P          0.32706       -3.11664        0.18875
P         -2.17955        1.25388       -1.45065
N          0.65416        0.17082       -0.50198
C          0.81279        1.52777       -0.19761
C         -0.14679        2.55211       -0.00378
C          0.33276        3.82634        0.29831
H         -0.41557        4.61173        0.43714
C          1.69355        4.16405        0.43450
C          2.62334        3.15079        0.23743
H          3.69416        3.34207        0.31666
C          2.18587        1.86083       -0.07404
C          2.91771        0.65190       -0.33055
C          4.29261        0.39817       -0.34346
H          4.98235        1.21448       -0.12520
C          4.75613       -0.87848       -0.63271
C          3.79013       -1.86693       -0.90748
H          4.13341       -2.87640       -1.15044
C          2.41088       -1.65894       -0.90134
C          1.95039       -0.35250       -0.59593
C          1.52887       -2.84275       -1.18880
H          2.15175       -3.73011       -1.37289
H          0.90752       -2.68540       -2.08741
C         -1.64023        2.39378       -0.10878
H         -2.09403        3.38584       -0.25080
H         -2.07515        1.99103        0.82395
C          2.07949        5.60306        0.77912
C          1.46946        5.98055        2.13690
H          0.37188        5.90649        2.12518
H          1.73332        7.01610        2.40635
H          1.84009        5.31326        2.93016
C          3.59565        5.78001        0.86651
H          4.03588        5.14106        1.64720
H          3.83612        6.82456        1.11721
H          4.08907        5.54446       -0.08875
C          1.54512        6.55007       -0.30533
H          1.96569        6.29408       -1.28994
H          1.81614        7.59330       -0.07606
H          0.44906        6.50102       -0.38670
C          6.23984       -1.24896       -0.65542
C          6.61815       -1.77099       -2.04892
H          6.03625       -2.66345       -2.32344
H          7.68513       -2.04435       -2.08329
H          6.43503       -1.00357       -2.81646
C          7.12943       -0.04807       -0.33383
H          6.99763        0.76277       -1.06627
H          8.18799       -0.34908       -0.35731
H          6.92086        0.35690        0.66817
C          6.50468       -2.34126        0.39143
H          6.23473       -1.99002        1.39937
H          7.57028       -2.62188        0.39885
H          5.92155       -3.25200        0.18765
C         -0.35459       -4.84851        0.01191
H          0.29760       -5.46778        0.65161
C         -1.77679       -4.91020        0.56293
H         -1.85021       -4.49754        1.57967
H         -2.12302       -5.95580        0.59430
H         -2.46562       -4.34174       -0.07996
C         -0.28113       -5.39316       -1.41006
H         -0.85869       -4.76801       -2.10625
H         -0.70949       -6.40785       -1.43375
H          0.75155       -5.46464       -1.77956
C          1.38589       -3.17640        1.71630
H          1.82453       -2.16428        1.74782
C          0.52165       -3.37216        2.95776
H          0.10214       -4.38992        2.99869
H         -0.31311       -2.65622        2.99448
H          1.12821       -3.23294        3.86626
C          2.52847       -4.18004        1.63972
H          2.16438       -5.21653        1.56078
H          3.13824       -4.12046        2.55547
H          3.19500       -3.97881        0.79013
C         -4.01028        1.53081       -1.56094
H         -4.31987        1.17175       -0.56321
C         -4.64272        0.60684       -2.59807
H         -4.50535        0.99808       -3.61728
H         -5.72598        0.52787       -2.41639
H         -4.21762       -0.40626       -2.56509
C         -4.48733        2.96843       -1.72137
H         -4.04147        3.65253       -0.98524
H         -5.57949        3.00837       -1.58101
H         -4.27222        3.35976       -2.72595
C         -1.26831        1.85431       -2.95373
H         -0.23053        1.63851       -2.64190
C         -1.56775        0.98961       -4.17485
H         -1.53156       -0.08394       -3.93605
H         -0.82632        1.18977       -4.96453
H         -2.56005        1.20975       -4.59592
C         -1.37022        3.34433       -3.25108
H         -2.37485        3.62585       -3.59807
H         -0.66058        3.60977       -4.05144
H         -1.11682        3.96156       -2.37686
C         -3.49190       -0.22340        1.92625
C         -3.33274       -0.98528        0.70267
C         -4.58031       -1.40684        0.11230
C         -5.76978       -0.98573        0.64270
C         -5.77547       -0.19393        1.82694
N         -4.67391        0.14730        2.45246
H         -4.55983       -2.04989       -0.77134
H         -2.58353       -1.90578        0.88702
H         -6.71747       -1.26812        0.17710
H         -6.72484        0.13420        2.26501
C          0.06257        0.10889        2.49622
C          0.16831        0.68469        3.73872
C         -1.01419        0.99809        4.44662
C         -2.22878        0.71489        3.87020
C         -2.27771        0.11856        2.58998
N         -1.12532       -0.19157        1.90901
H         -0.96181        1.46093        5.43478
H          0.95640       -0.12016        1.91382
H          1.15551        0.90567        4.14623
H         -3.18245        0.93073        4.35327
107
1-MePy
Zr        -1.67708       -0.34497       -0.42610
Cl        -2.85212       -1.22055       -2.40120
P         -1.91711        2.17545       -1.16032
P         -0.95092       -2.89294       -0.04179
N          0.49067        0.07011       -0.27137
C          1.58001       -0.80533       -0.42036
C          1.64298       -2.16400       -0.81740
C          2.90167       -2.76554       -0.85804
H          2.93121       -3.81461       -1.16621
C          4.11441       -2.12288       -0.54459
C          4.04239       -0.78487       -0.18081
H          4.93953       -0.21511        0.06435
C          2.80072       -0.14682       -0.12758
C          2.46434        1.21212        0.19074
C          3.27086        2.29929        0.51759
H          4.35310        2.15921        0.57794
C          2.69855        3.54822        0.74861
C          1.30226        3.63932        0.64354
H          0.82106        4.60248        0.81909
C          0.45511        2.56813        0.33312
C          1.05104        1.31000        0.08707
C         -1.01752        2.85769        0.30693
H         -1.17226        3.94683        0.35272
H         -1.51709        2.43755        1.19704
C          0.46682       -3.00805       -1.21355
H          0.79577       -4.04946       -1.35558
H          0.04183       -2.66988       -2.17677
C          5.42562       -2.90651       -0.61802
C          5.36510       -4.08747        0.36193
H          5.21690       -3.73203        1.39329
H          6.30112       -4.66826        0.32899
H          4.53804       -4.77247        0.12245
C          5.62938       -3.43331       -2.04572
H          4.81291       -4.10293       -2.35446
H          6.57201       -3.99948       -2.11885
H          5.67047       -2.60239       -2.76652
C          6.62777       -2.03619       -0.25058
H          6.73362       -1.18021       -0.93432
H          7.55294       -2.62935       -0.31430
H          6.55088       -1.64804        0.77649
C          3.58399        4.74925        1.08995
C          2.77099        6.02679        1.30448
H          2.20424        6.30631        0.40304
H          3.44699        6.86220        1.54311
H          2.06125        5.92552        2.13982
C          4.36531        4.45275        2.37810
H          3.67849        4.27594        3.22007
H          5.01898        5.30073        2.63909
H          4.99971        3.56025        2.27225
C          4.56914        4.99388       -0.06217
H          5.21235        4.11927       -0.23931
H          5.22277        5.85223        0.16238
H          4.03075        5.20693       -0.99847
C         -3.50807        3.14713       -1.16352
H         -3.25163        4.17997       -1.45784
C         -4.47246        2.55968       -2.18922
H         -4.06817        2.59570       -3.21029
H         -5.42228        3.11804       -2.18433
H         -4.69441        1.50384       -1.96532
C         -4.12389        3.17702        0.23223
H         -4.25744        2.16323        0.63953
H         -5.11498        3.65664        0.19366
H         -3.51227        3.74200        0.94935
C         -0.89741        2.80152       -2.59074
H          0.09491        2.40523       -2.30696
C         -1.29633        2.14446       -3.90774
H         -1.42465        1.05682       -3.79809
H         -0.52228        2.32379       -4.67091
H         -2.23975        2.55431       -4.30055
C         -0.79508        4.31604       -2.69571
H         -1.75633        4.77132       -2.98281
H         -0.06134        4.59330       -3.46989
H         -0.46207        4.77579       -1.75307
C         -2.00512       -4.31478       -0.63312
H         -1.99179       -4.13044       -1.72267
C         -3.45650       -4.21149       -0.18017
H         -3.55459       -4.22397        0.91571
H         -4.03195       -5.06394       -0.57526
H         -3.92073       -3.29384       -0.56488
C         -1.42848       -5.70050       -0.36729
H         -0.37227       -5.78886       -0.66026
H         -1.99386       -6.45394       -0.93914
H         -1.50965       -5.97062        0.69615
C         -0.23277       -3.21771        1.64391
H          0.29907       -2.26372        1.81865
C         -1.34835       -3.32157        2.67946
H         -2.07213       -2.49801        2.58561
H         -0.92719       -3.28015        3.69615
H         -1.89265       -4.27449        2.58890
C          0.79422       -4.33647        1.77343
H          0.33962       -5.33175        1.67953
H          1.26561       -4.28399        2.76836
H          1.59808       -4.24518        1.03008
C         -3.60001       -0.19053        1.99468
C         -4.04369        0.03586        3.28442
C         -3.15436        0.44563        4.28491
C         -1.81004        0.60719        3.92419
C         -1.40570        0.37094        2.62598
N         -2.27900       -0.01219        1.63596
H         -3.49448        0.62218        5.30587
H         -5.10356       -0.11648        3.50229
H         -1.06082        0.91387        4.65715
H         -0.35816        0.47816        2.33146
C         -4.42648       -0.63350        0.85891
H         -4.30725        0.08872        0.01400
H         -4.03603       -1.60011        0.47834
H         -5.49434       -0.74210        1.08100
107
MeCH-1
Zr         0.98845       -1.60631       -0.01011
P          2.64124        0.05509        1.39198
P         -1.45419       -2.74501       -0.40350
N         -0.18756        0.26357        0.24642
C         -1.57372        0.37994        0.44216
C         -2.53400       -0.56536        0.87423
C         -3.84924       -0.12570        1.02692
H         -4.57537       -0.86330        1.38040
C         -4.29587        1.17980        0.74878
C         -3.34812        2.09078        0.29746
H         -3.62176        3.11929        0.05916
C         -2.01457        1.69759        0.16197
C         -0.84431        2.44869       -0.20165
C         -0.68544        3.78720       -0.54953
H         -1.56931        4.42373       -0.63878
C          0.59240        4.30462       -0.75711
C          1.67547        3.43826       -0.54542
H          2.69044        3.82883       -0.63398
C          1.55637        2.08801       -0.19307
C          0.25427        1.55716       -0.07996
C          2.83596        1.35922        0.11521
H          3.59609        2.09378        0.41767
H          3.23022        0.84129       -0.77928
C         -2.24150       -2.01971        1.10261
H         -3.16203       -2.55235        1.38578
H         -1.51008       -2.18362        1.91453
C         -5.77312        1.52741        0.93940
C         -6.62661        0.63655        0.02460
H         -6.35743        0.78908       -1.03199
H         -7.69684        0.87016        0.14428
H         -6.49146       -0.43130        0.25301
C         -6.17054        1.28906        2.40313
H         -6.01797        0.24139        2.70232
H         -7.23440        1.53014        2.55932
H         -5.57218        1.91972        3.07834
C         -6.06199        2.98828        0.59367
H         -5.49005        3.67816        1.23271
H         -7.13096        3.20391        0.74373
H         -5.82150        3.21332       -0.45650
C          0.77277        5.77107       -1.15728
C          0.04830        6.01959       -2.48820
H          0.46251        5.38149       -3.28385
H          0.15683        7.07143       -2.79852
H         -1.02714        5.80103       -2.41186
C          0.17285        6.67440       -0.07015
H         -0.90072        6.48194        0.07294
H          0.28988        7.73645       -0.34026
H          0.67370        6.50841        0.89612
C          2.24457        6.14638       -1.33484
H          2.81360        6.02459       -0.40037
H          2.32633        7.20206       -1.63580
H          2.72924        5.53897       -2.11438
C          4.34898       -0.33492        2.05058
H          4.37460        0.17430        3.02923
C          4.48684       -1.83367        2.30224
H          3.67825       -2.21955        2.93920
H          5.44861       -2.04874        2.79520
H          4.44762       -2.40803        1.36479
C          5.48812        0.23170        1.21100
H          5.44903       -0.11063        0.16806
H          6.45260       -0.09471        1.63158
H          5.48758        1.33062        1.20428
C          1.80071        0.88739        2.82644
H          0.79477        1.10137        2.43007
C          1.65501       -0.09156        3.98714
H          1.18293       -1.03428        3.66991
H          1.03174        0.35251        4.77927
H          2.62811       -0.33984        4.44124
C          2.45295        2.20209        3.23059
H          3.49443        2.06463        3.56451
H          1.90089        2.65276        4.07117
H          2.44535        2.92932        2.40546
C         -1.50187       -4.57938       -0.12628
H         -1.11465       -4.63521        0.90624
C         -0.49283       -5.29387       -1.02179
H         -0.76458       -5.23056       -2.08582
H         -0.44551       -6.36140       -0.75415
H          0.51711       -4.87605       -0.89876
C         -2.88056       -5.22398       -0.17226
H         -3.61791       -4.68813        0.44368
H         -2.81981       -6.25667        0.20721
H         -3.26977       -5.27701       -1.19998
C         -2.54571       -2.23431       -1.82052
H         -2.32042       -1.15356       -1.87260
C         -2.09348       -2.87490       -3.12942
H         -1.01336       -2.77024       -3.29380
H         -2.61254       -2.39752       -3.97543
H         -2.34292       -3.94686       -3.15894
C         -4.04943       -2.39019       -1.61935
H         -4.36405       -3.44219       -1.65147
H         -4.57787       -1.86557       -2.43182
H         -4.39527       -1.94783       -0.67703
C          3.60521       -1.32431       -2.01795
C          3.47771       -0.27548       -2.88511
C          2.15994        0.19822       -3.23139
C          1.07146       -0.58236       -2.97320
H          4.36247        0.17272       -3.34257
H          0.08681       -0.30999       -3.36900
Cl         1.14939       -3.36465        1.70551
H          0.95260       -2.76194       -2.70878
N          2.46134       -1.84583       -1.44101
C          1.24453       -1.81720       -2.21608
H          2.04937        1.13852       -3.77741
C          4.90204       -1.97574       -1.66538
H          4.95178       -2.97993       -2.11807
H          5.76442       -1.39295       -2.01831
H          4.98680       -2.12403       -0.57905
107
MeCH-1-TS
Zr         1.58473       -0.36328        0.10287
P          1.64693        2.13266        1.13708
P          0.79483       -2.90855       -0.23262
N         -0.59124        0.16759        0.22165
C         -1.64408       -0.75173        0.36404
C         -1.65343       -2.10748        0.77895
C         -2.88447       -2.76299        0.81870
H         -2.87359       -3.80555        1.14901
C         -4.11823       -2.17993        0.47301
C         -4.09829       -0.84760        0.08085
H         -5.01573       -0.32534       -0.19337
C         -2.88704       -0.15290        0.03952
C         -2.60486        1.21699       -0.28333
C         -3.45830        2.26196       -0.62725
H         -4.52963        2.06573       -0.71852
C         -2.94682        3.54162       -0.82902
C         -1.56454        3.70847       -0.65568
H         -1.13421        4.70354       -0.77878
C         -0.67203        2.68335       -0.31764
C         -1.19944        1.38290       -0.14068
C          0.76826        3.08932       -0.15238
H          0.82101        4.17037        0.04972
H          1.33808        2.90245       -1.07721
C         -0.43210       -2.89744        1.14773
H         -0.71962       -3.91848        1.44144
H          0.11465       -2.45351        1.99921
C         -5.39521       -3.01870        0.54029
C         -5.25976       -4.22387       -0.40239
H         -5.09789       -3.89193       -1.43961
H         -6.17179       -4.84206       -0.37736
H         -4.41284       -4.86798       -0.12215
C         -5.60947       -3.51233        1.97818
H         -4.76927       -4.13107        2.32699
H         -6.52522       -4.12155        2.04673
H         -5.70879       -2.66310        2.67141
C         -6.62514       -2.21459        0.11855
H         -6.78572       -1.34502        0.77375
H         -7.52430       -2.84681        0.17811
H         -6.53954       -1.85335       -0.91760
C         -3.88253        4.69791       -1.19040
C         -4.61685        4.36651       -2.49734
H         -3.90265        4.22762       -3.32346
H         -5.30660        5.18112       -2.77153
H         -5.20749        3.44275       -2.40838
C         -4.90647        4.89014       -0.06214
H         -5.51042        3.98452        0.09630
H         -5.59525        5.71692       -0.30002
H         -4.40176        5.12511        0.88759
C         -3.12947        6.01480       -1.38405
H         -2.60916        6.32774       -0.46581
H         -3.83894        6.81326       -1.65045
H         -2.38682        5.94584       -2.19369
C          3.27837        2.99762        1.37758
H          3.07112        3.83421        2.06914
C          4.28653        2.04912        2.02205
H          3.90945        1.58110        2.94043
H          5.21154        2.59527        2.26718
H          4.54030        1.23496        1.32794
C          3.83105        3.56629        0.07489
H          3.96961        2.77999       -0.68281
H          4.81689        4.02005        0.26416
H          3.18655        4.34535       -0.35528
C          0.65122        2.42984        2.67808
H         -0.26779        1.85577        2.46353
C          1.31866        1.81887        3.90575
H          1.63011        0.77826        3.73039
H          0.61767        1.83021        4.75529
H          2.20615        2.39634        4.20948
C          0.26958        3.88893        2.89101
H          1.15579        4.53280        3.01468
H         -0.33042        3.98580        3.81019
H         -0.33627        4.28251        2.06239
C          2.06656       -4.15833        0.27616
H          2.27247       -3.80640        1.30288
C          3.35509       -3.98298       -0.52259
H          3.23284       -4.27848       -1.57562
H          4.15160       -4.61040       -0.09183
H          3.70056       -2.93910       -0.49754
C          1.60812       -5.60913        0.32764
H          0.64724       -5.73286        0.84855
H          2.35520       -6.21402        0.86639
H          1.50711       -6.03922       -0.67989
C         -0.15647       -3.41902       -1.74090
H         -0.84691       -2.56053       -1.83287
C          0.74220       -3.42961       -2.97276
H          1.34639       -2.51111       -3.03898
H          0.13044       -3.49944       -3.88591
H          1.42472       -4.29372       -2.96968
C         -0.99908       -4.68352       -1.62530
H         -0.38156       -5.59196       -1.61503
H         -1.67437       -4.75428       -2.49319
H         -1.63061       -4.68083       -0.72659
C          4.76194        0.00648       -1.41723
C          5.06791        0.74670       -2.55722
C          4.02257        1.42942       -3.21794
C          2.71774        1.35643       -2.77836
H          6.09621        0.81000       -2.91394
H          1.91163        1.88343       -3.29419
Cl         2.64524       -1.30962        2.18315
H          1.50916       -0.44332       -1.81651
N          3.50283       -0.03319       -0.97533
C          2.44445        0.56283       -1.62600
H          4.25956        2.04201       -4.09323
C          5.78698       -0.75258       -0.63546
H          5.87053       -1.78160       -1.02239
H          6.77926       -0.28673       -0.70975
H          5.48671       -0.82343        0.41927
107
MeCH-2
Zr         1.56336       -0.32846       -0.14338
P          1.59406        2.08303        1.15219
P          0.73836       -2.90298       -0.31082
N         -0.60928        0.17272        0.15571
C         -1.66798       -0.73382        0.31694
C         -1.68421       -2.08324        0.74932
C         -2.92324       -2.71861        0.83539
H         -2.91846       -3.75381        1.18849
C         -4.15723       -2.12664        0.50525
C         -4.12844       -0.80575        0.07713
H         -5.04438       -0.27796       -0.19164
C         -2.90961       -0.12741       -0.00066
C         -2.61832        1.23515       -0.34457
C         -3.46128        2.28445       -0.69878
H         -4.53361        2.09585       -0.79446
C         -2.93958        3.55996       -0.90522
C         -1.56030        3.72204       -0.70871
H         -1.12508        4.71691       -0.81676
C         -0.67900        2.69223       -0.35493
C         -1.21126        1.39144       -0.20183
C          0.75304        3.09941       -0.12152
H          0.78427        4.16727        0.14297
H          1.35687        2.97552       -1.03578
C         -0.46248       -2.88316        1.09100
H         -0.75134       -3.90274        1.38771
H          0.10679       -2.44147        1.92696
C         -5.44423       -2.94325        0.63135
C         -5.34557       -4.19241       -0.25685
H         -5.19722       -3.91182       -1.31106
H         -6.26756       -4.79191       -0.18640
H         -4.50530       -4.83864        0.03796
C         -5.63772       -3.36758        2.09420
H         -4.79551       -3.97572        2.45659
H         -6.55680       -3.96535        2.20687
H         -5.71839       -2.48600        2.74847
C         -6.67029       -2.14064        0.19583
H         -6.80955       -1.24299        0.81710
H         -7.57654       -2.75771        0.29489
H         -6.59565       -1.82304       -0.85538
C         -3.86456        4.71772       -1.28865
C         -4.58320        4.37723       -2.60203
H         -3.85870        4.22481       -3.41669
H         -5.26408        5.19310       -2.89420
H         -5.18051        3.45795       -2.51146
C         -4.90222        4.92651       -0.17612
H         -5.51254        4.02544       -0.01634
H         -5.58394        5.75400       -0.43144
H         -4.40873        5.16883        0.77768
C         -3.10204        6.02871       -1.48557
H         -2.59480        6.35009       -0.56291
H         -3.80327        6.82747       -1.77228
H         -2.34708        5.94637       -2.28252
C          3.16722        2.98510        1.59109
H          2.88355        3.66347        2.41558
C          4.20944        1.99347        2.10256
H          3.81942        1.33512        2.89003
H          5.08182        2.53572        2.50139
H          4.55384        1.34258        1.28586
C          3.72589        3.82643        0.45000
H          3.96144        3.20665       -0.42770
H          4.66113        4.30935        0.77543
H          3.03735        4.62205        0.13235
C          0.50958        2.22780        2.65491
H         -0.36399        1.61685        2.37063
C          1.16647        1.58523        3.87204
H          1.51788        0.56564        3.65521
H          0.44141        1.53164        4.69947
H          2.02354        2.17809        4.22980
C          0.04262        3.65147        2.92945
H          0.88771        4.33285        3.12142
H         -0.59463        3.66621        3.82827
H         -0.55253        4.05690        2.09869
C          1.98789       -4.18641        0.17583
H          2.20253       -3.86335        1.20945
C          3.27841       -4.02325       -0.62118
H          3.14971       -4.29649       -1.67901
H          4.06469       -4.67166       -0.20211
H          3.63891       -2.98597       -0.57765
C          1.49734       -5.62740        0.19485
H          0.54305       -5.74352        0.72940
H          2.23935       -6.26519        0.70214
H          1.36785       -6.02506       -0.82281
C         -0.23421       -3.41765       -1.80424
H         -0.84878       -2.51179       -1.95629
C          0.67595       -3.56735       -3.01805
H          1.34210       -2.69769       -3.12403
H          0.06908       -3.64373       -3.93408
H          1.28792       -4.48073       -2.95455
C         -1.17332       -4.60673       -1.63905
H         -0.62992       -5.55718       -1.54857
H         -1.82155       -4.68319       -2.52703
H         -1.83339       -4.49633       -0.76896
C          5.01063       -0.13885       -1.08300
C          5.58645        0.69692       -2.03769
C          4.77190        1.58172       -2.75548
C          3.40739        1.64909       -2.49872
H          6.66203        0.65509       -2.22062
H          2.76681        2.34517       -3.04590
Cl         2.54023       -1.33636        1.97511
H          1.19158       -0.80479       -1.90174
N          3.68784       -0.05296       -0.87738
C          2.87626        0.80081       -1.51830
H          5.22173        2.22853       -3.51457
C          5.78424       -1.12687       -0.27157
H          5.83908       -2.09562       -0.79445
H          6.81410       -0.78490       -0.09840
H          5.27946       -1.29680        0.68993
107
MeCy-1
Zr         1.11416       -1.63059        0.03074
P          3.06776        0.34488        0.09816
P         -0.97170       -2.81866       -1.12271
N         -0.28606        0.09852       -0.41865
C         -1.62091        0.11955       -0.02590
C         -2.49790       -0.94009        0.30825
C         -3.79456       -0.60634        0.69737
H         -4.46228       -1.43565        0.94843
C         -4.29319        0.71024        0.77440
C         -3.43551        1.73877        0.40102
H         -3.76410        2.77885        0.41214
C         -2.12952        1.44539        0.00010
C         -1.05636        2.28768       -0.44544
C         -0.98807        3.66420       -0.65684
H         -1.86696        4.27932       -0.44626
C          0.18303        4.23911       -1.14403
C          1.26591        3.37753       -1.39137
H          2.19330        3.79679       -1.78477
C          1.24846        1.99627       -1.17428
C          0.04889        1.42247       -0.69225
C          2.51525        1.22959       -1.43098
H          3.29262        1.91226       -1.80248
H          2.38045        0.44209       -2.19206
C         -2.13761       -2.39970        0.24472
H         -3.05498       -3.00282        0.15844
H         -1.62991       -2.73660        1.16711
C         -5.73177        0.94380        1.23923
C         -6.70170        0.22238        0.29214
H         -6.59946        0.60314       -0.73569
H         -7.74446        0.37620        0.61386
H         -6.51715       -0.86189        0.26656
C         -5.90015        0.39364        2.66306
H         -5.68802       -0.68496        2.71079
H         -6.93096        0.54893        3.02063
H         -5.21471        0.90016        3.36010
C         -6.09041        2.42979        1.25311
H         -5.43902        2.99897        1.93371
H         -7.12789        2.56140        1.59686
H         -6.01322        2.87679        0.25032
C          0.25654        5.74904       -1.38603
C         -0.80969        6.15214       -2.41472
H         -0.64540        5.63287       -3.37134
H         -0.77871        7.23785       -2.60223
H         -1.82294        5.90004       -2.06861
C         -0.00322        6.48484       -0.06346
H         -0.99371        6.24089        0.34840
H          0.04058        7.57633       -0.20993
H          0.74924        6.20849        0.69138
C          1.62295        6.18564       -1.91676
H          2.43246        5.94834       -1.20914
H          1.63042        7.27502       -2.07510
H          1.85793        5.70902       -2.88068
C          4.87586       -0.08245       -0.09279
H          5.41454        0.73997        0.40957
C          5.16648       -1.38259        0.65370
H          4.82276       -1.34640        1.69795
H          6.24988       -1.58414        0.65631
H          4.65982       -2.22894        0.16635
C          5.34798       -0.14406       -1.54073
H          4.79433       -0.90601       -2.10799
H          6.41636       -0.41249       -1.56622
H          5.23990        0.82062       -2.05661
C          3.03285        1.65764        1.41590
H          1.95773        1.89861        1.48922
C          3.50181        1.10098        2.75584
H          2.96460        0.18777        3.04202
H          3.34235        1.84968        3.54787
H          4.57913        0.87011        2.74093
C          3.79149        2.92583        1.04446
H          4.86632        2.73196        0.89945
H          3.70308        3.66374        1.85824
H          3.39511        3.39407        0.13451
C         -1.05595       -4.67250       -1.18958
H         -0.95862       -4.90940       -0.11489
C          0.15856       -5.26645       -1.89569
H          0.14780       -5.05604       -2.97530
H          0.16414       -6.36115       -1.77072
H          1.09497       -4.86505       -1.48375
C         -2.36509       -5.25431       -1.70611
H         -3.24869       -4.82199       -1.21315
H         -2.38435       -6.34115       -1.52520
H         -2.47364       -5.10416       -2.79058
C         -1.70393       -2.05313       -2.65154
H         -1.45732       -0.99137       -2.47562
C         -0.93041       -2.50710       -3.88678
H          0.15790       -2.43282       -3.73641
H         -1.19874       -1.87824       -4.75047
H         -1.16766       -3.54835       -4.15509
C         -3.21470       -2.15236       -2.82732
H         -3.54847       -3.17631       -3.04585
H         -3.52351       -1.52032       -3.67612
H         -3.75512       -1.78756       -1.94183
C          1.76626       -1.99313        2.11966
C          2.36735       -2.45053        3.29902
C          1.86868       -1.98529        4.51020
C          0.80553       -1.07294        4.53952
C          0.23601       -0.64635        3.34108
N          0.73889       -1.13489        2.19569
H          2.31102       -2.32091        5.45297
H          3.20413       -3.15191        3.26475
H          0.42308       -0.69193        5.48826
Cl         2.52577       -2.34209       -1.86999
H          0.69476       -3.36218        0.55648
C         -0.88827        0.33242        3.26267
H         -0.62321        1.16815        2.59746
H         -1.78352       -0.13290        2.82115
H         -1.14493        0.72752        4.25413
107
MeCy-1-TS
Zr         0.78481       -1.77261        0.00942
P          2.96143       -0.00676        0.05301
P         -1.25969       -2.46221       -1.58608
N         -0.16078        0.22443       -0.37499
C         -1.46700        0.33800        0.07209
C         -2.30358       -0.73612        0.40562
C         -3.55396       -0.41832        0.92826
H         -4.21838       -1.24347        1.19976
C         -4.00366        0.91717        1.09212
C         -3.17530        1.95836        0.67923
H         -3.49418        2.99690        0.77163
C         -1.90428        1.67162        0.15422
C         -0.79877        2.45551       -0.34048
C         -0.61728        3.82218       -0.55505
H         -1.42961        4.51212       -0.31170
C          0.58308        4.29806       -1.08493
C          1.59222        3.35910       -1.37299
H          2.54098        3.70711       -1.78570
C          1.46123        1.98552       -1.15700
C          0.23813        1.52185       -0.64357
C          2.61503        1.06203       -1.41976
H          3.50675        1.64129       -1.69991
H          2.40398        0.36254       -2.24807
C         -1.81829       -2.10180        0.12264
H         -2.48908       -2.88052        0.51700
H         -0.68997       -2.99256        0.66392
C         -5.38976        1.15555        1.69710
C         -6.45514        0.47761        0.82281
H         -6.43488        0.88393       -0.20022
H         -7.46211        0.64309        1.23915
H         -6.29725       -0.60889        0.75382
C         -5.43389        0.56212        3.11300
H         -5.23512       -0.51997        3.10752
H         -6.42411        0.71906        3.57080
H         -4.67838        1.03747        3.75777
C         -5.72734        2.64392        1.79144
H         -5.00931        3.18474        2.42652
H         -6.72722        2.77363        2.23352
H         -5.73751        3.12310        0.80062
C          0.76855        5.80014       -1.32228
C         -0.30342        6.29777       -2.30244
H         -0.22081        5.77751       -3.26903
H         -0.19308        7.37949       -2.48279
H         -1.31847        6.12395       -1.91594
C          0.62689        6.54521        0.01300
H         -0.36013        6.37854        0.46933
H          0.75100        7.63082       -0.13180
H          1.38845        6.20580        0.73215
C          2.14233        6.12935       -1.90793
H          2.95762        5.82485       -1.23368
H          2.23038        7.21550       -2.06422
H          2.30019        5.64031       -2.88139
C          4.72040       -0.60562       -0.14767
H          5.33186        0.18585        0.32147
C          4.93217       -1.90684        0.62300
H          4.65126       -1.81679        1.68137
H          5.99436       -2.19713        0.57741
H          4.33052       -2.71545        0.18305
C          5.16226       -0.74271       -1.60110
H          4.53418       -1.46760       -2.13745
H          6.20174       -1.10691       -1.63082
H          5.13576        0.21381       -2.14164
C          3.06959        1.22065        1.45479
H          2.01889        1.53314        1.58712
C          3.55422        0.56201        2.74241
H          3.00324       -0.35319        2.98935
H          3.43770        1.26229        3.58460
H          4.62360        0.30635        2.68009
C          3.90655        2.45449        1.13644
H          4.95209        2.19131        0.90865
H          3.92603        3.12274        2.01258
H          3.49726        3.02948        0.29653
C         -1.72882       -4.22810       -1.90218
H         -1.45498       -4.68107       -0.93203
C         -0.82481       -4.84923       -2.96416
H         -1.05090       -4.45759       -3.96725
H         -0.97280       -5.94057       -2.99618
H          0.23536       -4.64558       -2.75166
C         -3.20874       -4.48201       -2.15379
H         -3.84753       -3.98905       -1.40548
H         -3.41790       -5.56350       -2.11805
H         -3.51290       -4.12419       -3.14851
C         -2.01291       -1.27167       -2.79257
H         -1.56034       -0.32717       -2.44627
C         -1.49280       -1.54950       -4.20019
H         -0.39791       -1.66213       -4.21787
H         -1.75992       -0.71521       -4.86792
H         -1.93735       -2.46279       -4.62547
C         -3.52792       -1.11902       -2.73898
H         -4.04793       -2.00801       -3.12217
H         -3.82896       -0.26465       -3.36701
H         -3.88000       -0.91691       -1.71788
C          1.65104       -2.37681        1.99498
C          2.25209       -2.98424        3.10357
C          1.88844       -2.53908        4.36988
C          0.94713       -1.51145        4.52148
C          0.36465       -0.94020        3.39249
N          0.74735       -1.40899        2.19332
H          2.34039       -2.98447        5.26108
H          2.98755       -3.78133        2.97375
H          0.66788       -1.15421        5.51444
Cl         2.30882       -2.81047       -1.66454
H          0.07915       -3.55857        0.58320
C         -0.64322        0.15841        3.43281
H         -0.30073        1.01427        2.83104
H         -1.59120       -0.16954        2.97832
H         -0.83245        0.49335        4.46074
105
MeCy-2
Zr        -1.20135       -1.47367        0.12609
P          1.35864       -2.70774        0.22944
P         -2.66452       -0.26769       -1.68665
N          0.21476        0.13234       -0.54799
C         -0.28698        1.37441       -0.20425
C         -1.63199        1.61012        0.12780
C         -1.92754        2.88991        0.59302
H         -2.96040        3.10129        0.88335
C         -0.95808        3.92261        0.67722
C          0.35112        3.66532        0.26694
H          1.11339        4.44376        0.30989
C          0.69578        2.37856       -0.17689
C          1.91468        1.71105       -0.57442
C          3.23572        2.12765       -0.73997
H          3.48737        3.17805       -0.57106
C          4.22577        1.21387       -1.11314
C          3.84895       -0.12970       -1.30166
H          4.60487       -0.86245       -1.58976
C          2.54093       -0.59097       -1.14014
C          1.55770        0.34400       -0.78327
C          2.20190       -2.04255       -1.28760
H          3.10430       -2.63589       -1.50142
H          1.49727       -2.20599       -2.12174
C         -2.56913        0.48486       -0.04828
H         -3.54160        0.60242        0.44746
C         -1.39659        5.29352        1.20162
C         -2.50372        5.85868        0.29933
H         -2.14397        5.96904       -0.73530
H         -2.82980        6.84857        0.65798
H         -3.38670        5.20311        0.27763
C         -1.93041        5.14207        2.63374
H         -2.78838        4.45499        2.67881
H         -2.25799        6.11613        3.03219
H         -1.14934        4.74402        3.30023
C         -0.24325        6.29694        1.22544
H          0.57744        5.95801        1.87584
H         -0.59702        7.26532        1.61169
H          0.16679        6.47001        0.21885
C          5.66998        1.69162       -1.29623
C          5.71855        2.74760       -2.41005
H          5.36730        2.32532       -3.36406
H          6.74793        3.11459       -2.55413
H          5.08264        3.61392       -2.17542
C          6.17238        2.30948        0.01683
H          5.55793        3.16840        0.32448
H          7.21074        2.66262       -0.09215
H          6.14446        1.57000        0.83217
C          6.61447        0.55082       -1.67726
H          6.64369       -0.23121       -0.90287
H          7.63785        0.93845       -1.79637
H          6.32485        0.08144       -2.62979
C          1.57927       -4.55038        0.07302
H          2.65309       -4.72746        0.26233
C          0.75313       -5.29090        1.12145
H          0.99117       -4.97671        2.14652
H          0.94596       -6.37336        1.05135
H         -0.32122       -5.12478        0.95245
C          1.24938       -5.04094       -1.33383
H          0.20926       -4.80242       -1.60247
H          1.36079       -6.13623       -1.37342
H          1.91724       -4.61612       -2.09644
C          2.48341       -2.15175        1.60378
H          2.41244       -1.05492        1.49875
C          1.95806       -2.54047        2.98292
H          0.87645       -2.37480        3.08265
H          2.46295       -1.94229        3.75786
H          2.16393       -3.59821        3.20571
C          3.94229       -2.55034        1.42527
H          4.07900       -3.64138        1.48794
H          4.54907       -2.10144        2.22805
H          4.35646       -2.19820        0.47092
C         -4.41170       -0.86515       -1.83050
H         -4.53735       -1.33372       -0.83631
C         -4.54656       -1.96778       -2.87531
H         -4.41857       -1.57783       -3.89647
H         -5.55032       -2.41875       -2.81961
H         -3.80505       -2.76251       -2.70868
C         -5.46066        0.22903       -1.98397
H         -5.31579        1.04524       -1.26081
H         -6.46810       -0.18955       -1.82703
H         -5.44169        0.66247       -2.99493
C         -2.12235        0.89591       -3.02407
H         -1.08709        1.09108       -2.69277
C         -2.06133        0.20567       -4.38179
H         -1.52943       -0.75653       -4.32664
H         -1.53235        0.84439       -5.10698
H         -3.06706        0.01537       -4.78740
C         -2.86649        2.22463       -3.05804
H         -3.88667        2.11371       -3.45251
H         -2.33309        2.93027       -3.71569
H         -2.92326        2.67970       -2.05893
C         -1.92325       -1.53414        2.22524
C         -2.62223       -1.72629        3.41971
C         -2.19922       -1.01748        4.54222
C         -1.12850       -0.12279        4.45267
C         -0.46708        0.04376        3.23423
N         -0.87878       -0.69956        2.19954
H         -2.70882       -1.14843        5.50141
H         -3.47146       -2.41128        3.46962
H         -0.80801        0.45123        5.32447
Cl        -2.02456       -3.67382       -0.60906
C          0.63880        1.02284        3.02544
H          1.37114        0.64222        2.30109
H          0.23454        1.95394        2.59472
H          1.14473        1.26730        3.96929
119
MeCy-3
Zr        -1.19825       -0.81555       -0.18823
Cl        -1.27364       -2.20556       -2.31056
P          0.73397       -2.91786        0.05738
P         -1.96917        1.29307       -1.68238
N          0.86302        0.16044       -0.33185
C          0.87945        1.47243        0.11125
C         -0.26568        2.22341        0.37480
C         -0.08123        3.51457        0.87243
H         -0.97053        4.11010        1.08680
C          1.20460        4.06610        1.08401
C          2.32956        3.30076        0.76099
H          3.33338        3.71010        0.90082
C          2.17493        1.99968        0.26539
C          3.05171        0.93557       -0.15324
C          4.44393        0.84283       -0.25771
H          5.05150        1.70396        0.02365
C          5.03171       -0.33129       -0.71706
C          4.17656       -1.40308       -1.05203
H          4.61858       -2.33781       -1.41015
C          2.78862       -1.35732       -0.95078
C          2.20282       -0.15796       -0.50184
C          1.96869       -2.56789       -1.27167
H          2.62392       -3.43604       -1.42841
H          1.36862       -2.42677       -2.18515
C         -1.52959        1.53460        0.06699
H         -2.39654        1.92860        0.61344
C          1.39703        5.48432        1.63516
C          0.06684        6.17667        1.93770
H         -0.55232        6.28534        1.03415
H          0.25372        7.18637        2.33528
H         -0.51839        5.62553        2.68970
C          2.20776        5.42135        2.93770
H          1.68352        4.81638        3.69381
H          2.36123        6.43178        3.35107
H          3.19774        4.96937        2.77817
C          2.15204        6.33435        0.60293
H          3.13997        5.90937        0.37221
H          2.30481        7.35982        0.97785
H          1.58725        6.39333       -0.34043
C          6.54490       -0.50967       -0.85997
C          6.88809       -0.82340       -2.32338
H          6.39475       -1.74406       -2.66882
H          7.97505       -0.95768       -2.44816
H          6.56413       -0.00444       -2.98373
C          7.30931        0.74851       -0.44686
H          7.03543        1.61344       -1.06995
H          8.39191        0.58384       -0.56183
H          7.12148        1.01133        0.60533
C          7.00851       -1.66891        0.03470
H          6.77404       -1.46390        1.09074
H          8.09701       -1.81835       -0.05357
H          6.51825       -2.61538       -0.23824
C          0.23680       -4.70782       -0.22237
H          0.92973       -5.28202        0.41804
C         -1.18545       -4.95541        0.26856
H         -1.31115       -4.68491        1.32578
H         -1.44327       -6.02137        0.15616
H         -1.90299       -4.36238       -0.31837
C          0.41477       -5.19910       -1.65525
H         -0.21208       -4.62315       -2.35007
H          0.11379       -6.25771       -1.71554
H          1.45720       -5.13515       -1.99607
C          1.80073       -3.01343        1.59190
H          2.04182       -1.95317        1.78566
C          1.02865       -3.56636        2.78488
H          0.09089       -3.03107        2.97173
H          1.64457       -3.49163        3.69529
H          0.78621       -4.63213        2.64648
C          3.10331       -3.77997        1.39561
H          2.92149       -4.82427        1.09310
H          3.66301       -3.81242        2.34475
H          3.75437       -3.30657        0.65014
C         -3.60098        2.15580       -1.96460
H         -4.28429        1.55594       -1.33980
C         -4.06148        2.03158       -3.41270
H         -3.44485        2.64860       -4.08351
H         -5.10240        2.37965       -3.51313
H         -4.01462        0.99337       -3.77362
C         -3.65910        3.59316       -1.46111
H         -3.30202        3.67506       -0.42459
H         -4.69865        3.96000       -1.49056
H         -3.05045        4.26759       -2.07815
C         -0.63834        1.96484       -2.78925
H          0.25675        1.60185       -2.25735
C         -0.66838        1.26399       -4.14576
H         -0.71053        0.17102       -4.02496
H          0.24188        1.51306       -4.71498
H         -1.53074        1.57448       -4.75544
C         -0.54091        3.48014       -2.89542
H         -1.38050        3.90735       -3.46583
H          0.38514        3.75336       -3.42746
H         -0.50549        3.95524       -1.90435
C         -4.03899        0.11298        1.31869
C         -5.33314        0.38946        1.73242
C         -6.38481       -0.00287        0.90912
C         -6.08240       -0.65147       -0.27861
C         -4.74783       -0.89312       -0.63567
N         -3.73773       -0.50142        0.16527
H         -7.42273        0.19308        1.18864
H         -5.50098        0.90019        2.68160
H         -6.87400       -0.97754       -0.95522
C         -0.84529       -0.48801        3.28979
C         -1.50428       -1.16965        4.31191
C         -2.36413       -2.22918        3.99240
C         -2.54805       -2.61475        2.66853
C         -1.86271       -1.90737        1.67281
N         -1.07600       -0.88666        2.02831
H         -2.88489       -2.75619        4.79737
H         -1.34590       -0.87423        5.35087
H         -3.21280       -3.44327        2.41262
H         -3.19351        0.40624        1.94290
C         -4.43409       -1.57708       -1.91954
H         -5.33679       -1.69961       -2.53112
H         -3.67159       -1.01496       -2.47768
H         -3.98875       -2.56609       -1.73684
C          0.09766        0.64676        3.50313
H          1.08501        0.40221        3.08146
H         -0.24187        1.54031        2.95659
H          0.20962        0.88641        4.56831
119
MeCy-3-TS
Zr        -1.40200       -0.31023       -0.16632
Cl        -1.79119       -1.56448       -2.32132
P         -0.14111       -2.88331       -0.03052
P         -1.65683        1.93506       -1.56104
N          0.76486        0.13886       -0.46318
C          1.13958        1.38531        0.01072
C          0.23242        2.35702        0.43844
C          0.77018        3.51035        1.01028
H          0.07667        4.27791        1.35692
C          2.16594        3.71019        1.13895
C          3.04073        2.72844        0.66199
H          4.12152        2.86082        0.75481
C          2.53108        1.55474        0.09192
C          3.07980        0.31060       -0.39105
C          4.39452       -0.14718       -0.52845
H          5.21548        0.52418       -0.27372
C          4.63774       -1.44219       -0.97480
C          3.52145       -2.25713       -1.25739
H          3.69337       -3.28237       -1.59781
C          2.19586       -1.84723       -1.12981
C          1.96317       -0.52270       -0.70424
C          1.08853       -2.81886       -1.40917
H          1.50391       -3.82014       -1.59044
H          0.50767       -2.52741       -2.29663
C         -1.18276        2.02822        0.19151
H         -1.90726        2.58424        0.80081
C          2.74408        4.97503        1.78582
C          1.65466        5.95818        2.21714
H          1.04817        6.29561        1.36283
H          2.11490        6.84955        2.67089
H          0.97768        5.51708        2.96449
C          3.55395        4.58220        3.03028
H          2.91497        4.06639        3.76396
H          3.98228        5.47486        3.51496
H          4.38376        3.90558        2.77754
C          3.66119        5.69096        0.78380
H          4.49873        5.05188        0.46775
H          4.08621        6.60468        1.23044
H          3.10240        5.97834       -0.12024
C          6.04532       -2.01680       -1.14781
C          6.24890       -2.44278       -2.60904
H          5.52077       -3.20841       -2.91583
H          7.25774       -2.86229       -2.75383
H          6.13321       -1.58270       -3.28615
C          7.12564       -0.99589       -0.79013
H          7.06786       -0.10209       -1.42974
H          8.12255       -1.44185       -0.92897
H          7.04886       -0.67204        0.25906
C          6.21411       -3.23712       -0.23037
H          6.06695       -2.95563        0.82382
H          7.22438       -3.66525       -0.33441
H          5.49022       -4.03083       -0.46871
C         -1.22521       -4.38093       -0.35302
H         -0.80394       -5.15798        0.30732
C         -2.65167       -4.08762        0.10654
H         -2.68558       -3.70965        1.13970
H         -3.26556       -5.00176        0.06142
H         -3.12173       -3.33366       -0.54305
C         -1.18694       -4.92410       -1.77633
H         -1.55751       -4.18128       -2.49559
H         -1.83075       -5.81636       -1.84157
H         -0.17484       -5.22720       -2.08018
C          0.89004       -3.44741        1.42062
H          1.44193       -2.53905        1.71397
C         -0.00526       -3.87723        2.57751
H         -0.81689       -3.16489        2.76819
H          0.58424       -3.97144        3.50287
H         -0.46242       -4.86020        2.38300
C          1.90230       -4.53387        1.07857
H          1.41630       -5.42063        0.63937
H          2.41674       -4.86651        1.99494
H          2.67192       -4.17654        0.38234
C         -3.21382        2.93271       -1.76839
H         -3.93457        2.30846       -1.21490
C         -3.64910        3.00531       -3.22842
H         -2.99127        3.66685       -3.81208
H         -4.66866        3.41779       -3.29618
H         -3.65302        2.01911       -3.71413
C         -3.18758        4.31244       -1.11899
H         -2.89200        4.26559       -0.06151
H         -4.19422        4.76039       -1.16342
H         -2.49694        4.99794       -1.62982
C         -0.29320        2.55362       -2.65502
H          0.58069        2.08815       -2.17177
C         -0.40419        1.95106       -4.05345
H         -0.55347        0.86206       -4.00319
H          0.52149        2.14565       -4.61884
H         -1.23668        2.38274       -4.62885
C         -0.07900        4.06042       -2.65483
H         -0.90073        4.59430       -3.15658
H          0.84879        4.30543       -3.19756
H          0.02226        4.45000       -1.63132
C         -3.66375        0.22449        1.43447
C         -4.89642       -0.10460        2.11328
C         -5.89347       -0.72617        1.41305
C         -5.77097       -0.92005        0.02204
C         -4.67484       -0.37324       -0.63264
N         -3.65276        0.20394        0.03906
H         -6.82118       -1.00922        1.91926
H         -5.00198        0.14234        3.17041
H         -6.58632       -1.34859       -0.56138
C         -0.10414       -0.42740        3.09962
C         -0.50341       -0.94320        4.33512
C         -1.78344       -1.47600        4.48422
C         -2.67611       -1.41211        3.42169
C         -2.25882       -0.82443        2.22620
N         -0.99130       -0.40334        2.08722
H         -2.07772       -1.93589        5.43169
H          0.20687       -0.95281        5.16342
H         -3.70407       -1.77177        3.51397
H         -3.13533        1.09950        1.84181
C         -4.69218       -0.27125       -2.12679
H         -5.48557        0.43332       -2.42553
H         -3.73200        0.07684       -2.51847
H         -4.91819       -1.24322       -2.58689
C          1.27648        0.09042        2.87739
H          1.72541       -0.35196        1.97720
H          1.26114        1.17789        2.70980
H          1.91772       -0.12590        3.74135
119
MeCy-4
Zr        -1.23986       -0.42988       -0.40316
Cl        -1.04028       -1.23347       -2.78937
P          0.07628       -2.94932       -0.22916
P         -2.04840        1.87666       -1.37900
N          0.88802        0.18215       -0.46954
C          1.11952        1.47691       -0.04445
C          0.11187        2.34845        0.37646
C          0.52428        3.58383        0.87876
H         -0.24647        4.27587        1.22205
C          1.88704        3.95405        0.95981
C          2.86468        3.04645        0.53437
H          3.92445        3.30368        0.60888
C          2.48828        1.79295        0.03883
C          3.16900        0.57936       -0.35388
C          4.52234        0.23129       -0.40531
H          5.27156        0.98818       -0.17013
C          4.89377       -1.06964       -0.73270
C          3.86701       -1.99667       -1.01075
H          4.14312       -3.02139       -1.27595
C          2.50623       -1.69369       -0.98990
C          2.14656       -0.37074       -0.65246
C          1.51595       -2.75705       -1.37128
H          2.02874       -3.72298       -1.48611
H          1.05094       -2.50526       -2.33708
C         -1.27334        1.83428        0.25335
H         -1.96063        2.16814        1.04586
C          2.32087        5.32301        1.49874
C          1.13089        6.18369        1.92599
H          0.45038        6.38649        1.08489
H          1.48966        7.15346        2.30390
H          0.55013        5.70729        2.73050
C          3.23108        5.12895        2.72009
H          2.69955        4.59054        3.52003
H          3.55912        6.10232        3.12022
H          4.13164        4.54941        2.46925
C          3.08720        6.07827        0.40288
H          3.98078        5.52531        0.07811
H          3.41502        7.06575        0.76685
H          2.45110        6.23171       -0.48258
C          6.35188       -1.53024       -0.79572
C          6.66894       -2.03353       -2.21160
H          6.02782       -2.88070       -2.49755
H          7.71664       -2.36908       -2.27798
H          6.51575       -1.23438       -2.95283
C          7.32299       -0.39777       -0.46101
H          7.22832        0.44100       -1.16723
H          8.35946       -0.76462       -0.51675
H          7.16155       -0.00969        0.55627
C          6.57204       -2.66690        0.21340
H          6.35230       -2.32769        1.23756
H          7.61715       -3.01539        0.18335
H          5.92557       -3.53162        0.00141
C         -0.86118       -4.44404       -0.85927
H         -0.42574       -5.29459       -0.30607
C         -2.33298       -4.31916       -0.47460
H         -2.47941       -4.11177        0.59472
H         -2.87229       -5.24885       -0.71708
H         -2.81100       -3.49964       -1.02889
C         -0.69727       -4.72261       -2.34863
H         -1.05975       -3.87980       -2.95398
H         -1.28234       -5.61737       -2.61611
H          0.34818       -4.91879       -2.62497
C          0.83235       -3.60010        1.34999
H          1.29419       -2.71053        1.80288
C         -0.24659       -4.11435        2.29778
H         -1.06754       -3.39485        2.42940
H          0.18646       -4.31131        3.29091
H         -0.67953       -5.06074        1.93819
C          1.93142       -4.63323        1.13299
H          1.57140       -5.51148        0.57249
H          2.29538       -4.99874        2.10699
H          2.79315       -4.20922        0.59913
C         -3.76624        2.55325       -1.17156
H         -4.23658        1.75646       -0.56750
C         -4.50130        2.62555       -2.50598
H         -4.10340        3.43216       -3.14061
H         -5.56917        2.83601       -2.33633
H         -4.43051        1.68423       -3.06978
C         -3.85772        3.86184       -0.39558
H         -3.32176        3.81075        0.56291
H         -4.91327        4.09246       -0.17686
H         -3.44372        4.70492       -0.96633
C         -1.00665        2.83215       -2.57223
H         -0.00149        2.48405       -2.27234
C         -1.25100        2.36835       -4.00537
H         -1.18421        1.27283       -4.08032
H         -0.49570        2.80825       -4.67648
H         -2.23987        2.68074       -4.37443
C         -1.05060        4.34511       -2.40794
H         -2.01857        4.76223       -2.72675
H         -0.27274        4.81077       -3.03493
H         -0.86379        4.64441       -1.36664
C         -3.51103       -0.34388        1.71041
C         -4.87460       -0.64576        2.26547
C         -5.88906       -0.98228        1.45533
C         -5.66517       -1.11730        0.04136
C         -4.40581       -0.98342       -0.46981
N         -3.29225       -0.70178        0.30285
H         -6.89166       -1.13709        1.86295
H         -5.04534       -0.45873        3.32683
H         -6.49097       -1.35278       -0.62949
C         -0.07506       -0.74123        2.93404
C         -0.24560       -1.21578        4.23979
C         -1.50579       -1.57155        4.69108
C         -2.59027       -1.35023        3.85380
C         -2.36888       -0.83529        2.57788
N         -1.12759       -0.63345        2.09073
H         -1.64681       -1.99144        5.68983
H          0.62956       -1.30697        4.88447
H         -3.60528       -1.57501        4.17574
H         -3.37864        0.76545        1.80889
C         -4.20946       -1.16958       -1.94068
H         -5.17943       -1.29359       -2.43816
H         -3.68091       -0.31577       -2.38906
H         -3.58994       -2.04877       -2.16853
C          1.28406       -0.28303        2.52611
H          1.62595       -0.72250        1.58319
H          1.27454        0.80573        2.36823
H          2.01466       -0.51421        3.31077
121
MeSyn-1
Zr         1.40092       -0.09690        0.22131
Cl         1.81349       -0.49344        2.69102
P          1.17800       -2.80295       -0.13992
P          1.04152        2.47408        1.16254
N         -0.85232        0.00763        0.41639
C         -1.71604        1.07281        0.11331
C         -1.48571        2.45117       -0.10951
C         -2.58661        3.25301       -0.44199
H         -2.37831        4.31242       -0.60025
C         -3.90670        2.79796       -0.56806
C         -4.12938        1.44490       -0.32435
H         -5.13500        1.02090       -0.38425
C         -3.06340        0.61452        0.00816
C         -3.03724       -0.79048        0.29577
C         -4.06583       -1.73629        0.32890
H         -5.08331       -1.41896        0.09672
C         -3.77971       -3.05541        0.65606
C         -2.43830       -3.36354        0.95569
H         -2.18920       -4.38914        1.24186
C         -1.38646       -2.44789        0.92767
C         -1.68398       -1.11081        0.56432
C         -0.01885       -2.94180        1.27608
H         -0.06589       -3.99316        1.60062
H          0.41441       -2.36070        2.10439
C         -0.17310        3.18107       -0.01090
H         -0.37423        4.23111        0.25052
H          0.33576        3.20482       -0.98718
C         -5.07351        3.72027       -0.92714
C         -4.61962        5.15886       -1.17750
H         -4.15099        5.60012       -0.28457
H         -5.48764        5.78353       -1.43890
H         -3.90074        5.22101       -2.00889
C         -5.75600        3.20226       -2.20139
H         -5.04720        3.18309       -3.04363
H         -6.60370        3.84951       -2.47963
H         -6.14420        2.18152       -2.06880
C         -6.08444        3.72785        0.22872
H         -6.47556        2.71988        0.43146
H         -6.94069        4.38103       -0.00631
H         -5.61546        4.09537        1.15447
C         -4.83532       -4.16078        0.70159
C         -4.89686       -4.75602        2.11561
H         -3.93011       -5.18322        2.42087
H         -5.64953       -5.55960        2.16588
H         -5.16758       -3.98420        2.85224
C         -6.22425       -3.63411        0.34033
H         -6.55907       -2.85666        1.04368
H         -6.95762       -4.45437        0.37625
H         -6.24655       -3.21060       -0.67536
C         -4.45993       -5.26113       -0.30231
H         -4.41281       -4.85609       -1.32513
H         -5.20589       -6.07230       -0.28737
H         -3.47905       -5.70419       -0.07339
C          2.48865       -4.03000        0.38883
H          1.93691       -4.97487        0.53760
C          3.56120       -4.25354       -0.66951
H          3.14806       -4.56101       -1.64073
H          4.24864       -5.04867       -0.33894
H          4.16226       -3.34394       -0.81707
C          3.12317       -3.62416        1.71307
H          3.66179       -2.67087        1.61671
H          3.84623       -4.39550        2.02432
H          2.38995       -3.50223        2.52115
C          0.20992       -3.66949       -1.49170
H         -0.75162       -3.12930       -1.42219
C          0.75932       -3.46394       -2.89846
H          0.94227       -2.40500       -3.12234
H          0.03401       -3.83938       -3.63816
H          1.69949       -4.01179       -3.06161
C         -0.05954       -5.14327       -1.21482
H          0.85034       -5.75229       -1.33341
H         -0.80525       -5.52688       -1.92968
H         -0.45962       -5.31704       -0.20595
C          2.37019        3.79027        1.10806
H          2.50466        3.89273        0.01692
C          3.69070        3.29126        1.68387
H          3.62870        3.11490        2.76722
H          4.48518        4.03580        1.51299
H          4.00593        2.34936        1.21267
C          1.98204        5.15967        1.65421
H          1.05210        5.54263        1.20923
H          2.77729        5.88911        1.42892
H          1.85316        5.14336        2.74565
C          0.18044        2.53658        2.82275
H         -0.32588        1.55591        2.83417
C          1.16759        2.56105        3.98606
H          1.93259        1.77951        3.88853
H          0.62600        2.37549        4.92718
H          1.66164        3.53969        4.08248
C         -0.88323        3.62060        2.96768
H         -0.45788        4.63402        2.92385
H         -1.36953        3.51418        3.95112
H         -1.66932        3.53831        2.20481
C          4.52109       -0.11948        0.82587
C          5.89000       -0.02998        0.71628
C          6.48952       -0.19258       -0.54403
C          5.65412       -0.48558       -1.60901
C          4.26855       -0.59971       -1.43723
N          3.68138       -0.37569       -0.21896
H          7.56899       -0.10339       -0.67825
H          6.48003        0.17609        1.61098
H          6.06296       -0.65568       -2.60758
C          0.40258        1.10937       -2.68017
C          0.39581        2.13154       -3.61359
C          1.38142        3.13323       -3.60721
C          2.41761        3.00621       -2.68775
C          2.41432        1.94057       -1.80005
N          1.37485        1.04566       -1.70975
H          1.36171        3.94546       -4.33541
H         -0.40026        2.14166       -4.36081
H          3.25788        3.70379       -2.67400
H          3.25481        1.77931       -1.12486
H          4.03022        0.01672        1.79193
C          3.43263       -1.11423       -2.55793
H          3.33059       -2.20806       -2.48222
H          2.41664       -0.69926       -2.52724
H          3.88630       -0.88727       -3.53199
C         -0.64279        0.04369       -2.71346
H         -0.27157       -0.88259       -2.25099
H         -1.53937        0.33808       -2.14922
H         -0.94773       -0.16465       -3.74871
121
MeSyn-1-TS
Zr         1.42509       -0.27482        0.28071
Cl         2.12099       -1.09824        2.54113
P          0.40592       -2.90826       -0.10068
P          1.07253        2.01957        1.80616
N         -0.80514        0.15644        0.35306
C         -1.37252        1.36276       -0.09618
C         -0.85819        2.67687       -0.13165
C         -1.65771        3.66943       -0.71309
H         -1.23509        4.67517       -0.74412
C         -2.95627        3.46208       -1.20188
C         -3.50679        2.19348       -1.01732
H         -4.54355        1.98632       -1.29421
C         -2.73807        1.17864       -0.45439
C         -3.07704       -0.15982       -0.05283
C         -4.29466       -0.84677       -0.04839
H         -5.17969       -0.35749       -0.45681
C         -4.36760       -2.12361        0.49850
C         -3.17598       -2.67907        1.00581
H         -3.20298       -3.68660        1.42948
C         -1.93989       -2.03551        0.98821
C         -1.88450       -0.72949        0.45415
C         -0.71167       -2.78742        1.38353
H         -0.96519       -3.79286        1.75286
H         -0.13210       -2.27665        2.16861
C          0.41884        3.14571        0.51444
H          0.24997        4.15161        0.93029
H          1.23535        3.22601       -0.22087
C         -3.77585        4.56921       -1.86872
C         -3.01813        5.89628       -1.92311
H         -2.77876        6.27147       -0.91627
H         -3.63586        6.65824       -2.42260
H         -2.07836        5.80651       -2.48891
C         -4.10535        4.14172       -3.30660
H         -3.18392        3.98447       -3.88828
H         -4.70522        4.91439       -3.81442
H         -4.67729        3.20208       -3.32796
C         -5.07944        4.79025       -1.08860
H         -5.69775        3.88102       -1.05724
H         -5.68016        5.58562       -1.55842
H         -4.86871        5.08710       -0.04969
C         -5.66205       -2.93589        0.56182
C         -5.99090       -3.25945        2.02622
H         -5.19148       -3.84504        2.50415
H         -6.92184       -3.84529        2.09404
H         -6.12270       -2.33578        2.61024
C         -6.84278       -2.17372       -0.04033
H         -7.03759       -1.23333        0.49732
H         -7.75461       -2.78729        0.02155
H         -6.67500       -1.93403       -1.10146
C         -5.48142       -4.24306       -0.22440
H         -5.24307       -4.03418       -1.27896
H         -6.40375       -4.84531       -0.19397
H         -4.66755       -4.85858        0.18721
C          1.40240       -4.44078        0.29436
H          0.61810       -5.19303        0.49073
C          2.26827       -4.94107       -0.85603
H          1.71263       -5.06225       -1.79650
H          2.68302       -5.92625       -0.58947
H          3.11720       -4.26653       -1.03750
C          2.24016       -4.27878        1.55499
H          3.01836       -3.51519        1.41511
H          2.73074       -5.23787        1.78679
H          1.64548       -3.98167        2.42912
C         -0.82909       -3.44612       -1.41151
H         -1.63699       -2.71642       -1.23767
C         -0.40110       -3.28333       -2.86485
H         -0.07048       -2.26131       -3.08928
H         -1.26435       -3.49910       -3.51437
H          0.40410       -3.97393       -3.15553
C         -1.39934       -4.83717       -1.15824
H         -0.66921       -5.62875       -1.38701
H         -2.27338       -4.99867       -1.80899
H         -1.74164       -4.97343       -0.12258
C          2.44458        3.05816        2.53765
H          2.95564        3.40746        1.62305
C          3.44450        2.23415        3.34304
H          3.00585        1.85757        4.27744
H          4.31316        2.85759        3.60867
H          3.80728        1.35972        2.78540
C          1.98939        4.29862        3.29907
H          1.28689        4.91643        2.72149
H          2.86382        4.92684        3.53403
H          1.51011        4.03852        4.25368
C         -0.29425        1.82378        3.06510
H         -0.87811        1.00643        2.61121
C          0.22390        1.32519        4.41054
H          0.87509        0.44757        4.29419
H         -0.63008        1.03300        5.04224
H          0.77728        2.10457        4.95583
C         -1.21791        3.02915        3.20851
H         -0.70923        3.89934        3.64669
H         -2.05022        2.76431        3.88083
H         -1.66002        3.32818        2.24791
C          4.18161       -0.13288        0.03425
C          5.59018       -0.23084       -0.17935
C          6.04944       -0.91602       -1.26416
C          5.09159       -1.55440       -2.10401
C          3.76089       -1.56907       -1.76544
N          3.30030       -1.00310       -0.60210
H          7.11551       -0.97288       -1.49357
H          6.26264        0.29481        0.50248
H          5.40103       -2.03207       -3.03516
C          1.79680        1.23604       -2.42990
C          2.62130        1.74602       -3.39759
C          3.88077        2.31748       -3.03849
C          4.24025        2.32958       -1.72402
C          3.41262        1.71439       -0.73269
N          2.15224        1.21435       -1.10268
H          4.52851        2.74799       -3.80481
H          2.29065        1.72839       -4.43754
H          5.17942        2.78344       -1.39853
H          3.46400        2.14163        0.27247
H          3.88839        0.11098        1.06741
C          2.74854       -2.14547       -2.69436
H          1.97537       -2.68853       -2.14477
H          2.25085       -1.33508       -3.24943
H          3.20588       -2.82836       -3.42270
C          0.45601        0.66119       -2.75254
H          0.29714       -0.31244       -2.24539
H         -0.35677        1.31925       -2.41167
H          0.34310        0.48867       -3.83083
121
MeSyn-2
Zr         1.42318       -0.18431        0.21980
Cl         2.17390       -0.88922        2.50919
P          0.65572       -2.90060        0.04021
P          1.08933        2.13872        1.65463
N         -0.82845        0.11073        0.41334
C         -1.48173        1.29543        0.01400
C         -1.03682        2.63307       -0.08272
C         -1.93262        3.58450       -0.58734
H         -1.56071        4.60780       -0.65931
C         -3.25359        3.31359       -0.97260
C         -3.71101        2.01112       -0.78070
H         -4.74554        1.74087       -1.00628
C         -2.84978        1.03782       -0.28393
C         -3.08793       -0.33551        0.06123
C         -4.25743       -1.10144        0.05155
H         -5.18063       -0.65211       -0.31626
C         -4.23311       -2.40753        0.52692
C         -3.00036       -2.89739        1.00205
H         -2.95532       -3.91709        1.39435
C         -1.81384       -2.16629        1.00798
C         -1.84769       -0.84583        0.51071
C         -0.55142       -2.82775        1.44849
H         -0.75336       -3.84439        1.81867
H         -0.04560       -2.26971        2.25263
C          0.29785        3.16614        0.36634
H          0.16762        4.20255        0.71247
H          1.01357        3.17561       -0.47216
C         -4.18628        4.38125       -1.54781
C         -3.51125        5.75001       -1.64260
H         -3.20248        6.12240       -0.65371
H         -4.21405        6.48286       -2.06766
H         -2.62402        5.72448       -2.29350
C         -4.61766        3.95655       -2.95919
H         -3.74335        3.85390       -3.62021
H         -5.29631        4.70497       -3.39944
H         -5.14328        2.99011       -2.94900
C         -5.42522        4.51623       -0.65109
H         -5.98268        3.57061       -0.57941
H         -6.11165        5.27928       -1.05211
H         -5.13973        4.81355        0.36973
C         -5.46298       -3.31611        0.55115
C         -5.75235       -3.74975        1.99525
H         -4.90743       -4.30147        2.43345
H         -6.63626       -4.40662        2.03272
H         -5.94690       -2.87476        2.63412
C         -6.70302       -2.60939        0.00293
H         -6.95999       -1.71869        0.59631
H         -7.56686       -3.29089        0.03529
H         -6.56520       -2.29696       -1.04344
C         -5.19222       -4.55594       -0.31404
H         -4.97908       -4.26607       -1.35467
H         -6.06670       -5.22650       -0.31664
H         -4.33076       -5.13205        0.05600
C          1.67520       -4.38369        0.55558
H          0.88851       -5.14300        0.71426
C          2.63861       -4.91705       -0.49553
H          2.17411       -5.05133       -1.48233
H          3.01184       -5.90076       -0.16915
H          3.50897       -4.25662       -0.60795
C          2.40077       -4.16245        1.87651
H          3.17479       -3.38821        1.78023
H          2.88634       -5.10422        2.17890
H          1.72909       -3.85375        2.68877
C         -0.43183       -3.47104       -1.36859
H         -1.28288       -2.77731       -1.25551
C          0.15045       -3.24368       -2.75879
H          0.51935       -2.21746       -2.89360
H         -0.63459       -3.41580       -3.51209
H          0.97721       -3.93209       -2.98773
C         -0.96406       -4.88815       -1.19718
H         -0.17646       -5.64365       -1.34193
H         -1.74736       -5.08162       -1.94716
H         -1.41845       -5.04755       -0.20885
C          2.57200        3.15661        2.14381
H          3.04455        3.31426        1.15635
C          3.56783        2.40041        3.02091
H          3.19739        2.29168        4.04916
H          4.51483        2.96118        3.06771
H          3.78430        1.38857        2.65116
C          2.24476        4.52616        2.72936
H          1.54438        5.10091        2.10690
H          3.16852        5.11963        2.82086
H          1.81364        4.43788        3.73726
C         -0.14055        2.04672        3.05362
H         -0.77331        1.20683        2.71976
C          0.50204        1.65406        4.38003
H          1.15444        0.77630        4.27641
H         -0.28900        1.40634        5.10544
H          1.08653        2.48211        4.80950
C         -1.02735        3.28017        3.19459
H         -0.45670        4.17344        3.48810
H         -1.77420        3.09546        3.98365
H         -1.57850        3.50276        2.27080
C          3.75765        0.63591       -0.25855
C          5.21886        0.73688        0.01685
C          6.03077       -0.08354       -0.68944
C          5.47146       -1.05524       -1.58422
C          4.13071       -1.34290       -1.49891
N          3.33662       -0.69987       -0.60159
H          7.11639       -0.01272       -0.57516
H          5.59539        1.46839        0.73436
H          6.09720       -1.58384       -2.30368
C          1.16789        1.10690       -2.71679
C          1.86939        1.38415       -3.85654
C          3.28203        1.65570       -3.78434
C          3.89970        1.74379       -2.59302
C          3.12738        1.63006       -1.32185
N          1.74875        1.13056       -1.46784
H          3.85494        1.76354       -4.70952
H          1.36359        1.32909       -4.82087
H          4.97228        1.92940       -2.50650
H          3.12675        2.62610       -0.81601
H          3.25161        0.92915        0.71097
C          3.46106       -2.28181       -2.44221
H          2.63585       -2.80251       -1.94760
H          3.02100       -1.68919       -3.26214
H          4.15328       -3.01889       -2.87140
C         -0.26990        0.69348       -2.81347
H         -0.48720       -0.20482       -2.21110
H         -0.94353        1.47986       -2.44498
H         -0.53230        0.47293       -3.85599
121
MeAnti-1
Zr         1.36654       -0.05016       -0.34095
Cl         1.26022        0.25171       -2.82120
P          1.45924        2.65524        0.04866
P          0.91374       -2.70337       -0.82593
N         -0.89485        0.08243       -0.35547
C         -1.84052       -0.91454       -0.09300
C         -1.72075       -2.30446        0.18153
C         -2.89878       -3.02660        0.39176
H         -2.78269       -4.09681        0.58652
C         -4.19875       -2.48846        0.38335
C         -4.30708       -1.12453        0.15186
H         -5.27693       -0.62531        0.13703
C         -3.15621       -0.36743       -0.07667
C         -3.01294        1.03699       -0.31975
C         -3.96838        2.05706       -0.34735
H         -5.01464        1.80546       -0.16853
C         -3.57246        3.36539       -0.58772
C         -2.20251        3.58156       -0.83487
H         -1.87031        4.59659       -1.07006
C         -1.22235        2.58828       -0.83466
C         -1.62661        1.26265       -0.52030
C          0.16314        3.00795       -1.22379
H          0.17422        4.08580       -1.45012
H          0.48016        2.47612       -2.13349
C         -0.45285       -3.10121        0.33031
H         -0.69853       -4.17221        0.26173
H         -0.02349       -2.95337        1.33409
C         -5.40059       -3.40243        0.62383
C         -5.28120       -4.05309        2.00955
H         -4.36211       -4.65097        2.10074
H         -6.13671       -4.72131        2.20046
H         -5.26095       -3.28650        2.79949
C         -6.71895       -2.63027        0.56687
H         -6.76320       -1.84481        1.33663
H         -7.56321       -3.31517        0.74058
H         -6.86952       -2.15661       -0.41508
C         -5.43432       -4.49525       -0.45457
H         -5.51882       -4.05048       -1.45801
H         -6.29549       -5.16590       -0.30147
H         -4.52313       -5.11194       -0.43887
C         -4.53884        4.55037       -0.60035
C         -4.50440        5.23136       -1.97616
H         -3.50013        5.60854       -2.22043
H         -5.19859        6.08708       -2.00333
H         -4.79691        4.52529       -2.76827
C         -5.97593        4.11307       -0.31605
H         -6.34320        3.40638       -1.07571
H         -6.64362        4.98841       -0.32433
H         -6.06697        3.63341        0.67044
C         -4.11755        5.55700        0.48041
H         -4.13960        5.09022        1.47739
H         -4.79717        6.42475        0.49147
H         -3.09732        5.93254        0.31018
C          2.85234        3.73727       -0.57606
H          2.36940        4.71429       -0.75676
C          3.98501        3.93391        0.42405
H          3.64527        4.37892        1.36951
H          4.74015        4.61257       -0.00480
H          4.48796        2.98421        0.65474
C          3.39090        3.21179       -1.90098
H          3.93710        2.27101       -1.74681
H          4.09558        3.94220       -2.33016
H          2.60345        3.02279       -2.64334
C          0.77260        3.55456        1.53672
H         -0.26316        3.17027        1.55193
C          1.45153        3.13370        2.83577
H          1.45231        2.04068        2.95503
H          0.91945        3.56359        3.69956
H          2.49609        3.47473        2.88886
C          0.69161        5.06796        1.38437
H          1.68650        5.53857        1.37562
H          0.13276        5.49976        2.23035
H          0.16498        5.36293        0.46494
C          2.10172       -4.08789       -0.38372
H          2.05842       -4.03738        0.71831
C          3.53806       -3.78998       -0.79524
H          3.65864       -3.77726       -1.88867
H          4.21352       -4.56523       -0.39857
H          3.87796       -2.81725       -0.41081
C          1.67673       -5.49295       -0.79465
H          0.65022       -5.73251       -0.48306
H          2.34391       -6.23435       -0.32528
H          1.74404       -5.63824       -1.88269
C          0.20820       -2.99547       -2.52704
H         -0.29327       -2.03007       -2.71248
C          1.32031       -3.13643       -3.56089
H          2.04774       -2.31532       -3.48671
H          0.89164       -3.09985       -4.57466
H          1.85126       -4.09574       -3.46292
C         -0.83991       -4.09640       -2.64263
H         -0.42410       -5.09885       -2.47085
H         -1.25586       -4.08620       -3.66328
H         -1.67884       -3.94004       -1.95028
C          3.89617        0.51679        1.45042
C          5.18124        0.73468        1.91879
C          6.26321        0.53219        1.06790
C          5.97828        0.10685       -0.23610
C          4.67278       -0.07846       -0.66753
N          3.60093        0.14232        0.16613
H          7.29142        0.67734        1.40280
H          5.31642        1.05446        2.95395
H          6.78597       -0.08803       -0.94461
C          0.21839       -0.68258        2.78179
C          0.17034       -1.51719        3.89176
C          1.11556       -2.53284        4.08086
C          2.14860       -2.62831        3.15723
C          2.17866       -1.74442        2.08750
N          1.19264       -0.83067        1.83108
H          1.06303       -3.19418        4.94759
H         -0.62985       -1.36306        4.61818
H          2.95441       -3.35668        3.26754
H          2.99962       -1.78174        1.37159
H          3.04444        0.68614        2.10838
C         -0.81497        0.38325        2.63108
H         -0.46272        1.19283        1.98444
H         -1.72995       -0.01435        2.16694
H         -1.08439        0.78917        3.61621
C          4.38804       -0.51334       -2.06101
H          3.66325       -1.34423       -2.06587
H          3.90836        0.28638       -2.64436
H          5.30535       -0.83129       -2.57314
121
MeAnti-1-TS
Zr        -1.27546       -0.09828       -0.42008
Cl        -1.00585       -0.34502       -2.89124
P         -1.08379       -2.79768       -0.00293
P         -1.13514        2.62188       -0.79369
N          0.96465        0.00126       -0.30137
C          1.77877        1.09496        0.01179
C          1.47549        2.44575        0.32653
C          2.54811        3.30604        0.57443
H          2.29612        4.34489        0.80505
C          3.90538        2.93584        0.56663
C          4.18994        1.60286        0.30250
H          5.21593        1.23289        0.29313
C          3.14784        0.71194        0.03752
C          3.17942       -0.69372       -0.24277
C          4.25207       -1.58857       -0.27855
H          5.25701       -1.21610       -0.07601
C          4.02227       -2.92907       -0.55661
C          2.69261       -3.30615       -0.82648
H          2.49003       -4.34902       -1.08596
C          1.59746       -2.44077       -0.81857
C          1.83529       -1.08276       -0.47535
C          0.27807       -3.02171       -1.23230
H          0.39557       -4.09612       -1.44227
H         -0.07460       -2.54096       -2.15782
C          0.10713        3.04651        0.49164
H          0.20747        4.14005        0.56561
H         -0.35602        2.69949        1.43078
C          4.97816        3.98845        0.84855
C          4.75877        4.58318        2.24712
H          3.77449        5.06676        2.33533
H          5.52579        5.34246        2.47020
H          4.81613        3.79959        3.01816
C          6.38499        3.39220        0.79446
H          6.51994        2.59896        1.54550
H          7.13170        4.17478        0.99924
H          6.60948        2.96839       -0.19620
C          4.88461        5.10292       -0.20384
H          5.03927        4.69804       -1.21576
H          5.64920        5.87548       -0.02146
H          3.90115        5.59623       -0.18839
C          5.12792       -3.98499       -0.59098
C          5.20361       -4.60307       -1.99466
H          4.25475       -5.07978       -2.28228
H          5.99203       -5.37201       -2.03756
H          5.43184       -3.83361       -2.74798
C          6.49393       -3.38682       -0.25435
H          6.78650       -2.60984       -0.97680
H          7.26425       -4.17284       -0.28111
H          6.50560       -2.94156        0.75217
C          4.81533       -5.08257        0.43676
H          4.75955       -4.66173        1.45263
H          5.59986       -5.85643        0.42749
H          3.85517       -5.57748        0.22678
C         -2.37607       -3.96862       -0.66367
H         -1.85452       -4.93985       -0.73563
C         -3.57351       -4.11939        0.26681
H         -3.29118       -4.48041        1.26532
H         -4.27992       -4.84981       -0.15898
H         -4.11189       -3.16775        0.38470
C         -2.82105       -3.55019       -2.05887
H         -3.30446       -2.56483       -2.02617
H         -3.55194       -4.27734       -2.44667
H         -1.99032       -3.49237       -2.77519
C         -0.37208       -3.60458        1.52078
H          0.61455       -3.11038        1.57698
C         -1.14518       -3.26734        2.79153
H         -1.31038       -2.18694        2.90581
H         -0.58283       -3.61110        3.67425
H         -2.12783       -3.76039        2.81884
C         -0.13142       -5.10170        1.37400
H         -1.07550       -5.66643        1.32774
H          0.43051       -5.47577        2.24472
H          0.45961       -5.34322        0.47833
C         -2.50578        3.81240       -0.34696
H         -2.56629        3.65100        0.74488
C         -3.85221        3.42392       -0.94820
H         -3.85343        3.51772       -2.04385
H         -4.63975        4.08921       -0.55958
H         -4.13815        2.39195       -0.70102
C         -2.19259        5.28470       -0.58866
H         -1.22457        5.58997       -0.16687
H         -2.96898        5.91034       -0.11967
H         -2.18629        5.52158       -1.66264
C         -0.35326        3.08942       -2.41697
H          0.29506        2.21162       -2.58748
C         -1.38956        3.11674       -3.53512
H         -1.99419        2.19845       -3.55082
H         -0.88172        3.18893       -4.50948
H         -2.06032        3.98561       -3.44883
C          0.52992        4.33205       -2.41119
H         -0.04388        5.25785       -2.26718
H          1.03863        4.41159       -3.38561
H          1.31279        4.27830       -1.64238
C         -3.77701       -0.69064        1.23721
C         -5.12598       -0.87650        1.65961
C         -6.15291       -0.60846        0.80263
C         -5.83040       -0.24488       -0.53517
C         -4.52262       -0.20823       -0.96172
N         -3.46581       -0.46694       -0.11761
H         -7.19557       -0.68545        1.11866
H         -5.30213       -1.18513        2.69256
H         -6.62037       -0.01845       -1.25288
C         -0.77582        0.33898        2.84474
C         -1.23810        0.65358        4.10506
C         -2.48894        1.30506        4.28232
C         -3.25374        1.54543        3.17930
C         -2.83695        1.04165        1.91132
N         -1.52742        0.56519        1.71581
H         -2.81206        1.61624        5.27852
H         -0.59943        0.44002        4.96312
H         -4.21764        2.05520        3.24183
H         -3.28310        1.50970        1.03215
H         -3.01600       -1.24450        1.79288
C          0.59990       -0.22639        2.70624
H          0.63493       -1.05718        1.99044
H          1.30154        0.53194        2.32812
H          0.96469       -0.57545        3.68053
C         -4.21476        0.12885       -2.38177
H         -3.51213        0.97488       -2.44085
H         -3.71398       -0.70148       -2.89867
H         -5.13054        0.39077       -2.92678
121
MeAnti-2
Zr        -1.28464       -0.06043       -0.34777
Cl        -0.94610       -0.36522       -2.81227
P         -1.05219       -2.78335       -0.03357
P         -1.08478        2.63401       -0.79331
N          0.97638       -0.01422       -0.25970
C          1.79549        1.08083        0.04125
C          1.49501        2.43066        0.36135
C          2.56606        3.29349        0.60464
H          2.31303        4.33022        0.84333
C          3.92326        2.92495        0.58434
C          4.20639        1.59328        0.31116
H          5.23272        1.22479        0.29217
C          3.16374        0.70132        0.05274
C          3.19474       -0.70286       -0.23145
C          4.27497       -1.58725       -0.27854
H          5.27730       -1.20574       -0.08017
C          4.05579       -2.92787       -0.56176
C          2.72815       -3.31129       -0.82856
H          2.53232       -4.35357       -1.09505
C          1.62486       -2.45564       -0.80992
C          1.84937       -1.09745       -0.45307
C          0.31569       -3.05715       -1.23048
H          0.44218       -4.13647       -1.40644
H         -0.02489       -2.60033       -2.17238
C          0.12426        3.01718        0.53600
H          0.21136        4.10751        0.65369
H         -0.35586        2.62812        1.45082
C          4.99698        3.97668        0.86532
C          4.78466        4.56382        2.26824
H          3.80122        5.04766        2.36413
H          5.55310        5.32155        2.49138
H          4.84542        3.77627        3.03492
C          6.40371        3.38142        0.80042
H          6.54302        2.58435        1.54658
H          7.15099        4.16329        1.00557
H          6.62343        2.96321       -0.19370
C          4.89639        5.09647       -0.18074
H          5.04571        4.69726       -1.19570
H          5.66133        5.86865        0.00146
H          3.91274        5.58917       -0.15677
C          5.16931       -3.97481       -0.60474
C          5.24742       -4.58321       -2.01246
H          4.30176       -5.06530       -2.30171
H          6.04148       -5.34589       -2.06127
H          5.46893       -3.80735       -2.76120
C          6.53088       -3.36773       -0.26597
H          6.81705       -2.58461       -0.98435
H          7.30725       -4.14755       -0.29763
H          6.53988       -2.92806        0.74304
C          4.86652       -5.08091        0.41670
H          4.80767       -4.66672        1.43509
H          5.65780       -5.84772        0.40235
H          3.91071       -5.58308        0.20422
C         -2.38115       -3.91862       -0.67225
H         -1.91081       -4.91809       -0.66826
C         -3.61567       -3.94666        0.22146
H         -3.38753       -4.24040        1.25498
H         -4.33885       -4.67601       -0.17646
H         -4.11500       -2.96709        0.24079
C         -2.76332       -3.56293       -2.10396
H         -3.20841       -2.55968       -2.14491
H         -3.51394       -4.28068       -2.47056
H         -1.91116       -3.58444       -2.79663
C         -0.38161       -3.52833        1.53324
H          0.59740       -3.01947        1.59871
C         -1.19268       -3.16058        2.77045
H         -1.40868       -2.08473        2.82296
H         -0.63235       -3.43185        3.67893
H         -2.15074       -3.69938        2.80625
C         -0.12358       -5.02636        1.43316
H         -1.06222       -5.59873        1.36887
H          0.40854       -5.37240        2.33344
H          0.50067       -5.28610        0.56567
C         -2.49337        3.76383       -0.33187
H         -2.56554        3.56117        0.75285
C         -3.81775        3.35635       -0.96813
H         -3.80473        3.48736       -2.05997
H         -4.62958        3.98590       -0.57073
H         -4.07355        2.30951       -0.75494
C         -2.21016        5.24990       -0.51834
H         -1.25305        5.56234       -0.07670
H         -3.00509        5.84087       -0.03619
H         -2.20028        5.52339       -1.58361
C         -0.27802        3.13546       -2.38820
H          0.39911        2.27644       -2.54559
C         -1.28907        3.14015       -3.52948
H         -1.85785        2.20010       -3.56849
H         -0.76233        3.24436       -4.49074
H         -1.99367        3.98233       -3.44717
C          0.56505        4.40478       -2.34794
H         -0.04351        5.30961       -2.21267
H          1.09859        4.50956       -3.30640
H          1.32686        4.36934       -1.55715
C         -3.79395       -0.46143        1.18835
C         -5.24522       -0.62246        1.50412
C         -6.18494       -0.51436        0.55279
C         -5.79378       -0.25167       -0.80891
C         -4.47449       -0.18167       -1.15760
N         -3.44153       -0.31673       -0.24736
H         -7.24335       -0.64233        0.79557
H         -5.49733       -0.85529        2.54106
H         -6.55169       -0.11990       -1.58125
C         -0.86193        0.33298        2.89041
C         -1.36596        0.51870        4.14670
C         -2.74015        0.90246        4.34680
C         -3.55660        1.01256        3.28929
C         -3.07950        0.72580        1.90196
N         -1.62559        0.45096        1.73927
H         -3.09921        1.12042        5.35633
H         -0.70435        0.38586        5.00272
H         -4.59510        1.33554        3.39130
H         -3.35427        1.59856        1.28079
H         -3.27239       -1.34858        1.59815
C          0.58251       -0.03880        2.76518
H          0.73357       -0.90234        2.10359
H          1.18183        0.77953        2.34226
H          0.99013       -0.27821        3.75513
C         -4.12826        0.08792       -2.58727
H         -3.49850        0.98469       -2.68396
H         -3.54769       -0.72949       -3.03513
H         -5.04301        0.23896       -3.17442
112
1-DMAP
Zr        -1.20543       -0.27983       -1.20104
Cl        -2.06703       -1.10383       -3.34102
P         -1.25959        2.25755       -1.79725
P         -0.67257       -2.81898       -0.57342
N          0.83013        0.03889       -0.37475
C          1.91431       -0.84630       -0.28805
C          2.05225       -2.19920       -0.69000
C          3.28356       -2.81385       -0.45839
H          3.37545       -3.85754       -0.77242
C          4.39794       -2.19314        0.13839
C          4.25467       -0.86412        0.51538
H          5.07537       -0.31452        0.97831
C          3.03883       -0.21019        0.30060
C          2.64111        1.14241        0.57850
C          3.34165        2.21798        1.12065
H          4.38042        2.07478        1.42981
C          2.72343        3.46045        1.25083
C          1.38808        3.56121        0.82705
H          0.87380        4.51957        0.91605
C          0.64394        2.50240        0.29376
C          1.29144        1.25395        0.15166
C         -0.78435        2.77556       -0.07706
H         -0.99234        3.85086        0.04043
H         -1.47592        2.25649        0.60963
C          0.98521       -3.03093       -1.34937
H          1.30939       -4.08365       -1.37536
H          0.83004       -2.71514       -2.39794
C          5.68530       -2.99290        0.34439
C          5.39526       -4.19768        1.25162
H          5.02319       -3.86679        2.23350
H          6.30953       -4.79179        1.41216
H          4.63645       -4.86391        0.81423
C          6.20636       -3.48710       -1.01273
H          5.47418       -4.13223       -1.52060
H          7.13281       -4.06982       -0.88300
H          6.42335       -2.63897       -1.67996
C          6.77840       -2.14936        1.00080
H          7.04743       -1.27924        0.38268
H          7.68764       -2.75483        1.13741
H          6.46963       -1.78366        1.99196
C          3.49396        4.64495        1.84033
C          2.66261        5.92835        1.85216
H          2.35606        6.22456        0.83719
H          3.25627        6.75342        2.27480
H          1.75663        5.82259        2.46815
C          3.89410        4.31562        3.28583
H          3.00250        4.13624        3.90631
H          4.46221        5.14812        3.73212
H          4.52200        3.41371        3.33642
C          4.75701        4.89980        1.00516
H          5.42115        4.02303        0.99146
H          5.32932        5.74681        1.41710
H          4.49543        5.13632       -0.03773
C         -2.81606        3.24015       -2.10496
H         -2.56190        4.30877       -1.99013
C         -3.31425        2.98609       -3.52356
H         -2.61727        3.36541       -4.28404
H         -4.28429        3.48365       -3.68515
H         -3.45086        1.90663       -3.70181
C         -3.87759        2.86763       -1.07718
H         -4.13028        1.79884       -1.14807
H         -4.79744        3.44766       -1.25675
H         -3.55802        3.06108       -0.04288
C          0.07077        3.06621       -2.83318
H          0.97073        2.76651       -2.26542
C          0.17246        2.42731       -4.21405
H          0.18407        1.32852       -4.14391
H          1.09927        2.74707       -4.71702
H         -0.66911        2.70731       -4.86587
C          0.02366        4.58642       -2.87936
H         -0.85005        4.95359       -3.44112
H          0.92239        4.98239       -3.38005
H         -0.00811        5.02830       -1.87137
C         -1.67844       -4.14890       -1.40446
H         -1.45567       -3.93087       -2.46495
C         -3.17546       -3.92607       -1.20934
H         -3.48081       -4.06199       -0.16162
H         -3.74429       -4.64692       -1.81857
H         -3.46817       -2.91613       -1.52899
C         -1.26962       -5.58570       -1.10625
H         -0.18845       -5.75145       -1.22079
H         -1.78386       -6.27306       -1.79761
H         -1.55146       -5.88245       -0.08451
C         -0.40556       -3.20517        1.23037
H          0.06477       -2.26540        1.57451
C         -1.73988       -3.35320        1.95518
H         -2.44659       -2.55195        1.69492
H         -1.58407       -3.31982        3.04514
H         -2.21447       -4.31884        1.72217
C          0.55548       -4.34373        1.55284
H          0.15883       -5.32060        1.24272
H          0.72085       -4.38746        2.64207
H          1.53732       -4.19798        1.08180
C         -3.86531       -0.37591        0.49955
C         -4.70159       -0.33657        1.58622
C         -4.20562       -0.00142        2.87761
C         -2.82277        0.24588        2.93379
C         -2.03864        0.17713        1.79169
N         -2.52466       -0.12289        0.55027
H         -5.75372       -0.56777        1.42449
H         -2.32406        0.48587        3.87215
H         -0.95957        0.34004        1.86472
H         -4.26816       -0.63525       -0.48454
N         -5.02540        0.06808        3.98153
C         -4.43482        0.25760        5.27746
H         -5.22760        0.33973        6.03162
H         -3.76447       -0.57443        5.57296
H         -3.84476        1.18886        5.31669
C         -6.38408       -0.39123        3.88618
H         -6.89241       -0.22062        4.84356
H         -6.94575        0.16339        3.11589
H         -6.46223       -1.47045        3.64624
112
DMAPCH-1
Zr         0.91350       -1.28065        0.48670
P          2.04057        0.74468        1.87005
P         -0.95774       -3.04921       -0.27158
N         -0.66802        0.31119        0.43809
C         -2.03946        0.05558        0.30056
C         -2.79156       -1.12583        0.51822
C         -4.16578       -1.06953        0.28580
H         -4.73263       -1.98757        0.46420
C         -4.85969        0.07651       -0.14777
C         -4.11438        1.23373       -0.33836
H         -4.58658        2.16204       -0.66258
C         -2.73625        1.22017       -0.10843
C         -1.75657        2.26688       -0.19016
C         -1.89306        3.61823       -0.49772
H         -2.87964        4.00631       -0.76386
C         -0.78543        4.46082       -0.44046
C          0.43449        3.88408       -0.05386
H          1.31673        4.52114        0.02935
C          0.61650        2.53033        0.25593
C         -0.51091        1.68052        0.17063
C          2.00552        2.12749        0.67416
H          2.53704        3.00773        1.06860
H          2.58073        1.76224       -0.19352
C         -2.20433       -2.43632        0.95130
H         -3.00477       -3.17494        1.10938
H         -1.64845       -2.35338        1.90296
C         -6.36815       -0.00116       -0.38885
C         -6.65284       -1.04548       -1.47860
H         -6.15168       -0.77298       -2.42030
H         -7.73504       -1.11944       -1.67352
H         -6.29647       -2.04532       -1.18845
C         -7.07717       -0.40895        0.91052
H         -6.73406       -1.38933        1.27312
H         -8.16626       -0.47282        0.75441
H         -6.88635        0.32664        1.70687
C         -6.93922        1.34074       -0.84704
H         -6.78043        2.12724       -0.09369
H         -8.02395        1.25017       -1.01117
H         -6.48550        1.67447       -1.79266
C         -0.93338        5.95015       -0.76107
C         -1.44165        6.11084       -2.20099
H         -0.73230        5.66941       -2.91791
H         -1.56635        7.17680       -2.45188
H         -2.41341        5.61601       -2.34652
C         -1.94227        6.57932        0.21076
H         -2.93109        6.10361        0.13333
H         -2.06832        7.65360       -0.00092
H         -1.60113        6.47109        1.25183
C          0.39027        6.70521       -0.63275
H          0.79250        6.65461        0.39071
H          0.23908        7.76812       -0.87652
H          1.15343        6.31145       -1.32146
C          3.82116        0.62608        2.40815
H          3.94906        1.39231        3.19418
C          4.10663       -0.75242        2.99844
H          3.40337       -1.03191        3.79319
H          5.12699       -0.77794        3.41387
H          4.03127       -1.52722        2.22072
C          4.78446        0.93083        1.26501
H          4.61584        0.26081        0.40792
H          5.82002        0.77553        1.60778
H          4.70591        1.96702        0.90791
C          1.08221        1.39528        3.32546
H          0.05073        1.38895        2.93050
C          1.14283        0.44556        4.51712
H          0.91097       -0.59066        4.22983
H          0.41719        0.76251        5.28297
H          2.13840        0.45643        4.98868
C          1.44401        2.82466        3.70891
H          2.50212        2.91474        4.00500
H          0.83822        3.14265        4.57278
H          1.24816        3.53472        2.89277
C         -0.58889       -4.78938        0.24973
H         -0.34468       -4.61199        1.31251
C          0.68417       -5.29466       -0.42386
H          0.53508       -5.47851       -1.49890
H          0.99973       -6.24534        0.03434
H          1.51065       -4.57651       -0.31151
C         -1.73036       -5.79344        0.16309
H         -2.67208       -5.40480        0.57831
H         -1.46903       -6.69934        0.73349
H         -1.92046       -6.10583       -0.87420
C         -1.80712       -2.94160       -1.91758
H         -2.01432       -1.85602       -1.95191
C         -0.84209       -3.27098       -3.05118
H          0.10979       -2.72815       -2.93990
H         -1.28361       -2.98713       -4.01956
H         -0.61990       -4.34850       -3.09544
C         -3.13434       -3.67743       -2.04786
H         -2.99401       -4.76412       -2.12898
H         -3.65567       -3.34256       -2.95905
H         -3.80481       -3.47844       -1.20069
C          3.98860       -2.19427       -0.88209
C          4.75587       -1.53263       -1.81710
C          4.24048       -0.32437       -2.40904
C          2.96374        0.10951       -2.04229
H          5.74114       -1.91792       -2.06576
H          4.37418       -3.08570       -0.37439
H          2.52082        1.01266       -2.46041
Cl         1.06234       -2.72622        2.55154
H          1.04833       -0.95822       -1.46711
N          2.77529       -1.78538       -0.52160
C          2.20679       -0.65072       -1.10687
N          5.00974        0.38249       -3.28841
C          4.49633        1.60363       -3.85243
H          5.24024        2.03510       -4.53279
H          3.56851        1.43125       -4.42574
H          4.26910        2.35249       -3.07244
C          6.33869       -0.06003       -3.63017
H          6.33600       -1.05810       -4.10105
H          6.77848        0.64350       -4.34736
H          7.00462       -0.10301       -2.75059
112
DMAPCH-1-TS
Zr         1.03105       -1.12799        0.51363
P          1.88770        1.04555        1.86903
P         -0.64785       -3.06516       -0.26551
N         -0.73652        0.25599        0.40054
C         -2.07613       -0.14414        0.27753
C         -2.70489       -1.39359        0.51329
C         -4.08108       -1.47409        0.29914
H         -4.55121       -2.44260        0.49112
C         -4.89187       -0.40903       -0.13729
C         -4.26603        0.81119       -0.35884
H         -4.82925        1.68341       -0.69321
C         -2.89073        0.93583       -0.14667
C         -2.02407        2.07424       -0.26431
C         -2.30019        3.39371       -0.61350
H         -3.32149        3.66763       -0.89055
C         -1.28561        4.34769       -0.58975
C         -0.01409        3.91391       -0.18431
H          0.79679        4.64142       -0.12127
C          0.30755        2.59672        0.16688
C         -0.72352        1.62913        0.10329
C          1.72908        2.35881        0.60472
H          2.16360        3.30752        0.95633
H          2.34777        2.01004       -0.23933
C         -1.99030       -2.64559        0.93219
H         -2.71004       -3.47133        1.03761
H         -1.47528       -2.53555        1.90329
C         -6.38869       -0.63958       -0.34915
C         -6.58874       -1.73335       -1.40881
H         -6.13423       -1.43645       -2.36665
H         -7.66186       -1.91722       -1.57942
H         -6.13131       -2.68635       -1.10330
C         -7.03239       -1.08184        0.97268
H         -6.59022       -2.01591        1.35044
H         -8.11288       -1.25313        0.83923
H         -6.89928       -0.31229        1.74839
C         -7.09623        0.62808       -0.82854
H         -7.00716        1.44528       -0.09663
H         -8.16875        0.42636       -0.97323
H         -6.69163        0.98191       -1.78911
C         -1.58349        5.79970       -0.97199
C         -2.09229        5.84465       -2.42004
H         -1.33441        5.44859       -3.11341
H         -2.32552        6.87966       -2.71871
H         -3.00514        5.24397       -2.54636
C         -2.66093        6.36207       -0.03348
H         -3.59566        5.78578       -0.09651
H         -2.89325        7.40809       -0.29156
H         -2.32100        6.33303        1.01319
C         -0.34593        6.69219       -0.86915
H          0.04965        6.72474        0.15759
H         -0.60450        7.72250       -1.15829
H          0.46005        6.35183       -1.53727
C          3.65369        1.12033        2.45559
H          3.68110        1.91139        3.22639
C          4.05126       -0.21256        3.08583
H          3.36113       -0.53554        3.87603
H          5.06144       -0.13577        3.51937
H          4.05879       -1.00807        2.32575
C          4.61715        1.49553        1.33448
H          4.54899        0.78865        0.49380
H          5.65097        1.46296        1.71393
H          4.43943        2.50726        0.94408
C          0.82638        1.63956        3.27368
H         -0.18655        1.51842        2.85025
C          0.94466        0.72896        4.49138
H          0.82951       -0.33221        4.22406
H          0.16534        0.98603        5.22620
H          1.91760        0.85278        4.99307
C          1.03354        3.10723        3.62406
H          2.06575        3.30943        3.95404
H          0.36746        3.38949        4.45539
H          0.80054        3.77110        2.77917
C         -0.07372       -4.75710        0.23094
H          0.11610       -4.57518        1.30440
C          1.27051       -5.08870       -0.41212
H          1.17510       -5.28070       -1.49165
H          1.69239       -5.99582        0.04910
H          1.99706       -4.27351       -0.27458
C         -1.08089       -5.88977        0.08870
H         -2.06716       -5.63480        0.50399
H         -0.71681       -6.77813        0.62978
H         -1.21931       -6.18351       -0.96235
C         -1.45883       -3.03227       -1.93406
H         -1.73918       -1.96439       -1.99080
C         -0.44482       -3.30850       -3.03853
H          0.47055       -2.71140       -2.90204
H         -0.87509       -3.05288       -4.01970
H         -0.16175       -4.37198       -3.07186
C         -2.72852       -3.85935       -2.08957
H         -2.51622       -4.93670       -2.12644
H         -3.23074       -3.59031       -3.03288
H         -3.44628       -3.67335       -1.27926
C          4.29223       -1.90102       -0.59536
C          5.04613       -1.26669       -1.56334
C          4.47935       -0.14377       -2.25374
C          3.16937        0.24477       -1.93660
H          6.05856       -1.60972       -1.76004
H          4.71235       -2.73119       -0.01613
H          2.68882        1.08860       -2.43060
Cl         1.23611       -2.54723        2.58582
H          1.25795       -1.00023       -1.39438
N          3.05445       -1.52727       -0.28996
C          2.44094       -0.48912       -0.97047
N          5.21947        0.53595       -3.17730
C          4.65165        1.68361       -3.83671
H          5.37971        2.09578       -4.54560
H          3.73899        1.42172       -4.39980
H          4.38252        2.47982       -3.11962
C          6.57887        0.14830       -3.46105
H          6.64361       -0.88851       -3.83292
H          6.98624        0.80575       -4.23855
H          7.23150        0.23063       -2.57399
112
DMAPCH-2
Zr         1.11554       -0.74868        0.28859
P          1.59731        1.56154        1.63662
P         -0.22552       -3.07994       -0.08824
N         -0.90537        0.24927        0.31044
C         -2.15862       -0.36911        0.23717
C         -2.56305       -1.69007        0.55100
C         -3.90875       -2.01207        0.37525
H         -4.20682       -3.03228        0.63341
C         -4.89436       -1.12355       -0.09683
C         -4.48824        0.17160       -0.39205
H         -5.19560        0.91766       -0.75685
C         -3.15045        0.53564       -0.21951
C         -2.48676        1.79206       -0.41843
C         -2.97704        3.02956       -0.82554
H         -4.03643        3.12372       -1.07764
C         -2.12657        4.13107       -0.89459
C         -0.78814        3.92546       -0.52722
H         -0.09785        4.77062       -0.54833
C         -0.25436        2.69634       -0.12028
C         -1.12202        1.58036       -0.07316
C          1.20774        2.69297        0.24241
H          1.52757        3.72271        0.45693
H          1.82096        2.33632       -0.60342
C         -1.64313       -2.76195        1.05092
H         -2.20999       -3.68733        1.23440
H         -1.16099       -2.47724        2.00225
C         -6.33366       -1.61302       -0.26344
C         -6.36049       -2.78105       -1.26038
H         -5.97129       -2.46631       -2.24091
H         -7.38976       -3.14979       -1.39988
H         -5.74724       -3.62668       -0.91447
C         -6.87693       -2.08384        1.09321
H         -6.27507       -2.90484        1.51030
H         -7.91315       -2.44552        0.99220
H         -6.86943       -1.26043        1.82375
C         -7.25044       -0.50947       -0.79188
H         -7.28931        0.34980       -0.10514
H         -8.27582       -0.89484       -0.90193
H         -6.92267       -0.14615       -1.77779
C         -2.66563        5.49332       -1.33813
C         -3.23652        5.37284       -2.75857
H         -2.45749        5.05267       -3.46739
H         -3.63676        6.34146       -3.09983
H         -4.05262        4.63670       -2.80686
C         -3.77693        5.93719       -0.37602
H         -4.60871        5.21758       -0.35705
H         -4.18538        6.91523       -0.67850
H         -3.39103        6.02780        0.65104
C         -1.58119        6.57153       -1.34700
H         -1.15112        6.72729       -0.34559
H         -2.01157        7.53024       -1.67520
H         -0.76158        6.32111       -2.03793
C          3.29311        2.00590        2.28731
H          3.08400        2.51939        3.24173
C          4.08471        0.73577        2.58910
H          3.50610        0.01852        3.18883
H          5.00890        0.98538        3.13509
H          4.36788        0.22159        1.65796
C          4.08013        2.96517        1.40400
H          4.27399        2.52730        0.41396
H          5.05680        3.17472        1.86922
H          3.56738        3.92755        1.26483
C          0.42869        2.05466        2.99036
H         -0.55064        1.74577        2.58668
C          0.70677        1.24050        4.25008
H          0.72082        0.16088        4.03960
H         -0.07288        1.43870        5.00246
H          1.67330        1.51187        4.70580
C          0.40501        3.55491        3.25070
H          1.39018        3.93309        3.57055
H         -0.30660        3.78258        4.06082
H          0.08361        4.12097        2.36431
C          0.50056       -4.64347        0.61105
H          0.49368       -4.39967        1.68763
C          1.96001       -4.80986        0.20600
H          2.07916       -4.93162       -0.88145
H          2.38735       -5.70126        0.69308
H          2.53943       -3.93415        0.52656
C         -0.31467       -5.90973        0.38722
H         -1.37518       -5.78348        0.65052
H          0.08635       -6.72370        1.01291
H         -0.26239       -6.24672       -0.65894
C         -0.96324       -3.35225       -1.76814
H         -1.28891       -2.32124       -1.99549
C          0.13282       -3.71658       -2.76376
H          0.97826       -3.01493       -2.69186
H         -0.26038       -3.67057       -3.79175
H          0.50517       -4.74046       -2.60025
C         -2.17564       -4.26905       -1.87125
H         -1.91329       -5.32732       -1.73919
H         -2.62445       -4.16552       -2.87263
H         -2.95468       -4.00769       -1.14258
C          4.28600       -2.08198       -0.69009
C          5.31909       -1.45906       -1.36067
C          5.18240       -0.10003       -1.75822
C          3.97157        0.54864       -1.42088
H          6.22351       -2.02524       -1.57602
H          4.36908       -3.12834       -0.38148
H          3.79678        1.58463       -1.71225
Cl         1.45389       -1.95510        2.49496
H          0.73169       -0.96072       -1.52374
N          3.15817       -1.43455       -0.38892
C          2.98604       -0.14871       -0.73566
N          6.17938        0.53943       -2.43097
C          6.01157        1.91888       -2.81602
H          6.91670        2.26552       -3.32840
H          5.15818        2.05621       -3.50294
H          5.84801        2.57147       -1.94085
C          7.39150       -0.16094       -2.77643
H          7.19531       -1.03317       -3.42424
H          8.05822        0.51689       -3.32241
H          7.93341       -0.51748       -1.88298
112
DMAPCy-1
Zr         1.48949       -0.54428       -0.88322
P          1.90115        2.17911       -0.59203
P          0.12239       -2.62891       -1.82994
N         -0.68251        0.02696       -0.51281
C         -1.58259       -0.79678        0.15666
C         -1.56667       -2.19734        0.36924
C         -2.62481       -2.75177        1.08844
H         -2.60409       -3.83537        1.23774
C         -3.71265       -2.01980        1.60693
C         -3.74080       -0.65394        1.35027
H         -4.56863       -0.03218        1.69379
C         -2.70066       -0.05945        0.63082
C         -2.49624        1.29184        0.19281
C         -3.27718        2.43788        0.33570
H         -4.22309        2.37144        0.87981
C         -2.85551        3.64539       -0.21566
C         -1.62203        3.64540       -0.88975
H         -1.26186        4.57593       -1.33157
C         -0.79986        2.52472       -1.04205
C         -1.25046        1.29827       -0.49971
C          0.53051        2.72013       -1.71269
H          0.64546        3.77310       -2.00715
H          0.63719        2.11132       -2.62636
C         -0.52467       -3.13622       -0.17839
H         -0.93856       -4.15549       -0.22873
H          0.36590       -3.18482        0.47288
C         -4.80914       -2.74999        2.38459
C         -5.47128       -3.79520        1.47481
H         -5.92219       -3.31418        0.59325
H         -6.26491       -4.33618        2.01564
H         -4.74581       -4.53972        1.11425
C         -4.19184       -3.44968        3.60415
H         -3.43017       -4.18649        3.30854
H         -4.96603       -3.98119        4.18107
H         -3.70862       -2.71817        4.27012
C         -5.89118       -1.78975        2.87967
H         -5.47641       -1.02038        3.54883
H         -6.65607       -2.34588        3.44313
H         -6.39736       -1.28104        2.04527
C         -3.71413        4.90418       -0.06577
C         -5.08955        4.66210       -0.70415
H         -4.98834        4.43519       -1.77654
H         -5.72970        5.55325       -0.59922
H         -5.61169        3.81632       -0.23290
C         -3.89177        5.22076        1.42624
H         -4.37897        4.39243        1.96172
H         -4.51350        6.12081        1.56187
H         -2.91694        5.40020        1.90557
C         -3.08002        6.12113       -0.74096
H         -2.09992        6.36665       -0.30360
H         -3.72978        7.00046       -0.61227
H         -2.94431        5.96316       -1.82178
C          3.48721        2.96537       -1.18625
H          3.59947        3.87870       -0.57635
C          4.65745        2.03093       -0.88645
H          4.68687        1.72891        0.17073
H          5.61072        2.52830       -1.12866
H          4.58481        1.11433       -1.49151
C          3.45693        3.37215       -2.65509
H          3.27625        2.50209       -3.30297
H          4.42958        3.80775       -2.93517
H          2.68611        4.12746       -2.86405
C          1.51353        3.02673        1.01783
H          0.54661        2.57283        1.29677
C          2.54000        2.67724        2.08880
H          2.65565        1.59280        2.21370
H          2.22805        3.10125        3.05658
H          3.53058        3.09929        1.85334
C          1.32339        4.53244        0.88880
H          2.25046        5.03812        0.57441
H          1.03954        4.95597        1.86586
H          0.52637        4.78933        0.17877
C          1.03608       -4.13768       -2.41147
H          1.62474       -4.36571       -1.50484
C          2.02796       -3.80060       -3.51997
H          1.51958       -3.55492       -4.46389
H          2.68232       -4.66621       -3.71188
H          2.65798       -2.94358       -3.24249
C          0.17265       -5.34434       -2.75463
H         -0.56111       -5.58083       -1.96940
H          0.81193       -6.23202       -2.88850
H         -0.37466       -5.19473       -3.69715
C         -1.38368       -2.30908       -2.87493
H         -1.70626       -1.33956       -2.45680
C         -0.97723       -2.07044       -4.32653
H         -0.13050       -1.37063       -4.40386
H         -1.82337       -1.64392       -4.88840
H         -0.69222       -3.00819       -4.82858
C         -2.54657       -3.28436       -2.73866
H         -2.32243       -4.26811       -3.17383
H         -3.42302       -2.88252       -3.27318
H         -2.84557       -3.42318       -1.68970
C          2.81697       -0.69829        0.88955
C          3.87323       -0.76321        1.78829
C          3.60947       -0.96996        3.16311
C          2.24642       -1.09705        3.56021
C          1.25147       -1.02674        2.60688
N          1.54767       -0.83313        1.31909
H          4.89431       -0.65209        1.42388
H          1.97090       -1.25013        4.60198
Cl         2.33329       -0.02854       -3.15717
H          2.32537       -2.20470       -0.86806
H          0.19268       -1.12623        2.86918
N          4.61247       -1.03578        4.08313
C          4.31227       -1.23432        5.47934
H          3.78391       -2.18705        5.65818
H          5.24796       -1.25961        6.05028
H          3.68991       -0.42004        5.89029
C          5.98308       -0.89673        3.65705
H          6.17072        0.08395        3.18566
H          6.64456       -0.98569        4.52694
H          6.26878       -1.67750        2.93127
112
DMAPCy-1-TS
Zr         1.32752       -0.63887       -0.85048
P          1.65416        2.13686       -0.72405
P         -0.23034       -2.45681       -2.07956
N         -0.71778        0.12398       -0.34234
C         -1.49363       -0.75620        0.39457
C         -1.23822       -2.12659        0.54388
C         -2.10267       -2.83746        1.37117
H         -1.92065       -3.90875        1.49736
C         -3.22196       -2.24416        2.00921
C         -3.48996       -0.89704        1.77590
H         -4.35654       -0.41262        2.22698
C         -2.63122       -0.14799        0.95461
C         -2.59232        1.21539        0.48361
C         -3.44756        2.30593        0.64291
H         -4.34906        2.19064        1.25034
C         -3.15779        3.52445        0.02639
C         -1.97723        3.61016       -0.73596
H         -1.72502        4.55349       -1.22385
C         -1.08448        2.55009       -0.90861
C         -1.40301        1.32497       -0.29924
C          0.18903        2.74874       -1.67765
H          0.30891        3.80969       -1.94071
H          0.19428        2.17562       -2.62203
C         -0.15131       -2.71772       -0.26470
H          0.04711       -3.76859       -0.00272
H          1.37345       -2.58573       -0.31692
C         -4.11464       -3.12172        2.89120
C         -4.72706       -4.24278        2.03779
H         -5.32979       -3.82157        1.21833
H         -5.37932       -4.88716        2.64975
H         -3.95268       -4.88152        1.58758
C         -3.27617       -3.73744        4.02050
H         -2.45780       -4.35904        3.62813
H         -3.90229       -4.37489        4.66601
H         -2.82732       -2.95043        4.64601
C         -5.25686       -2.32638        3.52434
H         -4.87987       -1.51090        4.16024
H         -5.86839       -2.98911        4.15610
H         -5.92010       -1.88880        2.76296
C         -4.10848        4.71300        0.20242
C         -5.49320        4.34293       -0.34854
H         -5.43384        4.09797       -1.42015
H         -6.19853        5.18108       -0.22551
H         -5.91577        3.46956        0.16993
C         -4.22556        5.05246        1.69541
H         -4.61752        4.20387        2.27536
H         -4.90547        5.90650        1.84823
H         -3.24192        5.31626        2.11384
C         -3.61973        5.96115       -0.53385
H         -2.63911        6.29753       -0.16324
H         -4.33236        6.78640       -0.38175
H         -3.53669        5.78966       -1.61794
C          3.13647        2.99518       -1.47386
H          3.20418        3.95285       -0.92705
C          4.40704        2.19017       -1.21392
H          4.56400        1.98988       -0.14530
H          5.28219        2.74472       -1.59030
H          4.35616        1.22153       -1.73248
C          2.97792        3.30971       -2.95809
H          2.83897        2.38919       -3.54230
H          3.89060        3.80846       -3.32213
H          2.13429        3.98476       -3.15911
C          1.45497        2.95806        0.94024
H          0.60924        2.40437        1.38432
C          2.68475        2.75636        1.81968
H          3.00236        1.70805        1.87280
H          2.46667        3.09583        2.84474
H          3.53705        3.35183        1.45587
C          1.08597        4.43491        0.86068
H          1.86400        5.02253        0.34711
H          0.98967        4.84700        1.87839
H          0.12830        4.59790        0.35058
C          0.46121       -4.00423       -2.83372
H          1.32272       -4.17950       -2.16414
C          1.01805       -3.72659       -4.22755
H          0.21281       -3.54303       -4.95499
H          1.59306       -4.59549       -4.58620
H          1.67909       -2.84729       -4.22254
C         -0.44331       -5.22821       -2.78863
H         -0.88423       -5.38530       -1.79261
H          0.13107       -6.13158       -3.05110
H         -1.26569       -5.14303       -3.51396
C         -1.97065       -2.09204       -2.60849
H         -2.15727       -1.16644       -2.03874
C         -2.01261       -1.73984       -4.09256
H         -1.23790       -1.00462       -4.35912
H         -2.99376       -1.30837       -4.34693
H         -1.87294       -2.62825       -4.72809
C         -3.02924       -3.11150       -2.20661
H         -2.95977       -4.03519       -2.79758
H         -4.03044       -2.68402       -2.37927
H         -2.96089       -3.36807       -1.14014
C          3.08275       -0.55807        0.55796
C          4.30532       -0.60440        1.21276
C          4.33939       -0.69952        2.62480
C          3.09014       -0.76655        3.30892
C          1.91443       -0.72822        2.58952
N          1.93623       -0.61506        1.25817
H          5.22514       -0.56518        0.62960
H          3.04240       -0.85017        4.39308
Cl         2.37919       -0.17450       -3.06627
H          2.22011       -2.43076       -0.74628
H          0.93608       -0.78792        3.07653
N          5.51386       -0.72432        3.31402
C          5.51626       -0.84077        4.75140
H          5.03929       -1.77620        5.09301
H          6.55153       -0.84271        5.11215
H          4.99387        0.00256        5.23577
C          6.76395       -0.66042        2.59718
H          6.84560        0.26335        1.99905
H          7.59379       -0.67295        3.31355
H          6.89189       -1.51642        1.91187
110
DMAPCy-2
Zr        -1.28202        0.60928        0.93896
P         -2.54435       -1.86811        0.47256
P         -2.28848        2.21026       -0.93500
N         -0.36736       -0.08737       -0.98805
C          0.68914        0.79975       -1.09045
C          0.59040        2.15532       -0.72174
C          1.78552        2.87395       -0.75416
H          1.75593        3.92521       -0.45520
C          3.02586        2.29139       -1.11981
C          3.08188        0.93707       -1.45166
H          4.02937        0.46083       -1.70432
C          1.90510        0.17300       -1.42238
C          1.57252       -1.22990       -1.54073
C          2.30418       -2.39867       -1.76418
H          3.37952       -2.32911       -1.94925
C          1.67505       -3.64746       -1.73000
C          0.28092       -3.69282       -1.51245
H         -0.23559       -4.65430       -1.52288
C         -0.48934       -2.54875       -1.30426
C          0.17456       -1.31575       -1.27943
C         -1.97702       -2.57372       -1.14421
H         -2.37963       -3.59118       -1.26558
H         -2.43690       -1.93645       -1.91745
C         -0.69819        2.61465       -0.17041
H         -0.67231        3.59974        0.31103
C          4.28212        3.16812       -1.08553
C          4.08089        4.40864       -1.96675
H          3.88491        4.11602       -3.00974
H          4.98010        5.04604       -1.95156
H          3.23223        5.02042       -1.62772
C          4.54481        3.59972        0.36496
H          3.69863        4.17073        0.77582
H          5.44574        4.23184        0.43130
H          4.69332        2.71436        1.00268
C          5.52048        2.42604       -1.59004
H          5.75810        1.55338       -0.96260
H          6.39316        3.09715       -1.56794
H          5.39060        2.07750       -2.62580
C          2.50983       -4.91654       -1.93643
C          3.16679       -4.87801       -3.32363
H          2.40284       -4.83324       -4.11492
H          3.78163       -5.77780       -3.48911
H          3.81776       -3.99907       -3.44011
C          3.59927       -4.98686       -0.85594
H          4.26951       -4.11543       -0.89698
H          4.21605       -5.89159       -0.98230
H          3.14977       -5.01648        0.14919
C          1.66647       -6.18884       -1.84226
H          1.18045       -6.28517       -0.85912
H          2.30745       -7.07256       -1.98458
H          0.88487       -6.21897       -2.61653
C         -4.39378       -2.00500        0.30913
H         -4.58358       -3.02053       -0.08313
C         -5.11632       -1.84081        1.64157
H         -4.85598       -2.63030        2.36010
H         -6.20515       -1.88899        1.47959
H         -4.88174       -0.86927        2.10084
C         -4.88775       -0.98074       -0.70880
H         -4.65349        0.04194       -0.37565
H         -5.97987       -1.06395       -0.82714
H         -4.43550       -1.11929       -1.70194
C         -1.98101       -3.18405        1.66401
H         -0.92924       -3.30707        1.34402
C         -1.97340       -2.70384        3.11207
H         -1.39936       -1.77383        3.22770
H         -1.50918       -3.46744        3.75688
H         -2.98722       -2.51810        3.49438
C         -2.68481       -4.52553        1.49785
H         -3.74027       -4.47369        1.80528
H         -2.19828       -5.28646        2.12899
H         -2.65141       -4.89290        0.46145
C         -3.37870        3.61630       -0.40371
H         -3.04394        3.74338        0.64167
C         -4.84511        3.19826       -0.35922
H         -5.23936        2.96591       -1.36036
H         -5.45944        4.01321        0.05665
H         -4.98061        2.31413        0.28054
C         -3.15808        4.92532       -1.14942
H         -2.09411        5.20264       -1.18311
H         -3.70720        5.74280       -0.65392
H         -3.52654        4.86533       -2.18476
C         -2.13991        2.05371       -2.78028
H         -1.57523        1.10678       -2.83982
C         -3.49918        1.84500       -3.43836
H         -4.08076        1.05540       -2.93843
H         -3.36960        1.55170       -4.49262
H         -4.10231        2.76643       -3.42968
C         -1.31077        3.13849       -3.45687
H         -1.83297        4.10573       -3.48032
H         -1.10422        2.84949       -4.50072
H         -0.34446        3.27714       -2.95133
C          0.54122        0.79817        2.17723
C          1.71911        1.27488        2.72945
C          2.83892        0.41674        2.81388
C          2.67820       -0.91869        2.34059
C          1.46723       -1.32842        1.83010
N          0.43235       -0.47817        1.77591
H          1.78598        2.31929        3.03204
H          3.50431       -1.62731        2.35672
Cl        -3.10408        1.06501        2.51893
H          1.32496       -2.33886        1.43500
N          4.03330        0.84471        3.31019
C          5.17658       -0.03359        3.32191
H          5.39643       -0.42164        2.31359
H          6.05755        0.52458        3.66053
H          5.04073       -0.89734        3.99832
C          4.12490        2.14853        3.92291
H          3.41498        2.25526        4.76153
H          5.13876        2.29354        4.31432
H          3.92285        2.95704        3.20124
129
DMAPCy-3
Zr        -0.71047       -0.44723       -0.56244
Cl        -1.02455       -1.42021       -2.90389
P          0.92846       -2.76431       -0.67914
P         -0.88925        2.03479       -1.59546
N          1.45147        0.23561       -0.31676
C          1.57379        1.36450        0.47573
C          0.49949        2.17845        0.84227
C          0.78364        3.25228        1.68748
H         -0.04474        3.89709        1.98673
C          2.09792        3.54420        2.12596
C          3.15657        2.74979        1.67494
H          4.18315        2.97366        1.97684
C          2.90253        1.65535        0.83661
C          3.68789        0.64187        0.17591
C          5.06337        0.39352        0.10937
H          5.74510        1.05777        0.64242
C          5.54329       -0.68508       -0.62807
C          4.59876       -1.51325       -1.27352
H          4.95485       -2.37891       -1.84071
C          3.22242       -1.31052       -1.22253
C          2.75242       -0.19629       -0.50220
C          2.28130       -2.29280       -1.85126
H          2.83457       -3.18207       -2.18461
H          1.76277       -1.87301       -2.73004
C         -0.78148        1.82206        0.21001
H         -1.66819        2.23273        0.71228
C          2.39493        4.72987        3.05314
C          1.12756        5.48243        3.46211
H          0.60879        5.91278        2.59183
H          1.38757        6.31255        4.13744
H          0.41917        4.82829        3.99312
C          3.07889        4.22235        4.33086
H          2.42787        3.51302        4.86517
H          3.30803        5.05913        5.01147
H          4.02223        3.70306        4.10699
C          3.32424        5.71879        2.33430
H          4.27613        5.24632        2.05074
H          3.55433        6.58151        2.98140
H          2.85281        6.09468        1.41301
C          7.03235       -1.01802       -0.74839
C          7.44743       -0.98826       -2.22630
H          6.87490       -1.71307       -2.82393
H          8.51690       -1.23254       -2.33589
H          7.27557        0.00928       -2.65885
C          7.90389       -0.01987        0.01415
H          7.77578        1.00428       -0.36795
H          8.96612       -0.28804       -0.09632
H          7.67107       -0.01545        1.08986
C          7.29015       -2.41870       -0.17276
H          6.99469       -2.46442        0.88688
H          8.35874       -2.67986       -0.24460
H          6.72065       -3.19131       -0.71085
C          0.27228       -4.39556       -1.33994
H          0.86838       -5.15995       -0.81053
C         -1.19292       -4.58203       -0.96289
H         -1.34755       -4.52322        0.12256
H         -1.54611       -5.56793       -1.30814
H         -1.81185       -3.80303       -1.43304
C          0.48059       -4.59715       -2.83766
H         -0.02898       -3.81291       -3.41479
H          0.05810       -5.57105       -3.13445
H          1.54234       -4.60280       -3.11972
C          1.86180       -3.26767        0.85953
H          2.22366       -2.29943        1.24772
C          0.93687       -3.89150        1.89969
H          0.07257       -3.25708        2.13152
H          1.49194       -4.06120        2.83629
H          0.55885       -4.87141        1.56603
C          3.06547       -4.16481        0.59543
H          2.76924       -5.12637        0.14477
H          3.57225       -4.39727        1.54643
H          3.80515       -3.68374       -0.05755
C         -2.40724        3.06926       -1.90989
H         -3.19010        2.44067       -1.45618
C         -2.71003        3.17887       -3.39974
H         -1.98772        3.83474       -3.90995
H         -3.71226        3.61023       -3.55875
H         -2.67811        2.19528       -3.89279
C         -2.44814        4.41939       -1.20256
H         -2.15351        4.33466       -0.14606
H         -3.47141        4.83017       -1.23665
H         -1.78344        5.15349       -1.67700
C          0.64108        2.84160       -2.27359
H          1.41570        2.29645       -1.71101
C          0.81839        2.48330       -3.74650
H          0.70591        1.40004       -3.90469
H          1.82301        2.77995       -4.08942
H          0.08621        2.99636       -4.38931
C          0.81968        4.32584       -1.98864
H          0.13210        4.94536       -2.58514
H          1.84550        4.63217       -2.25240
H          0.67037        4.55402       -0.92333
C         -3.73478        0.50120        0.43280
C         -5.07036        0.85418        0.44577
C         -5.83251        0.75992       -0.74309
C         -5.14123        0.28057       -1.87946
C         -3.79910       -0.03939       -1.78765
N         -3.08475        0.07400       -0.65832
H         -5.50742        1.20043        1.38070
H         -5.63514        0.16267       -2.84236
H         -3.24639       -0.40025       -2.65969
C         -0.97062       -0.80979        2.89742
C         -1.77923       -1.61508        3.67288
C         -2.62854       -2.57271        3.04605
C         -2.59980       -2.64197        1.63370
C         -1.74136       -1.81575        0.91816
N         -0.96576       -0.93152        1.56629
H         -0.31105       -0.05421        3.33605
H         -1.75324       -1.50378        4.75547
H         -3.23776       -3.34363        1.09606
H         -3.14442        0.57279        1.34939
N         -3.43110       -3.38710        3.78974
C         -4.26893       -4.35726        3.13010
H         -3.67778       -5.06877        2.52774
H         -4.82274       -4.93055        3.88308
H         -5.00329       -3.88012        2.45760
C         -3.43389       -3.29485        5.22815
H         -3.74902       -2.29665        5.58001
H         -4.13795       -4.02954        5.63670
H         -2.43975       -3.50609        5.65996
N         -7.14567        1.10851       -0.78862
C         -7.80173        1.60265        0.39676
H         -7.32754        2.52410        0.77746
H         -8.84698        1.83558        0.16220
H         -7.79684        0.85771        1.21144
C         -7.87470        1.00428       -2.02910
H         -7.89764       -0.03245       -2.40678
H         -8.91028        1.32628       -1.86900
H         -7.43952        1.64269       -2.81760
129
DMAPCy-3-TS
Zr        -0.85265        0.05986       -0.87946
Cl        -1.14023       -0.85010       -3.23923
P          0.00918       -2.63436       -0.82367
P         -0.43581        2.38001       -1.97487
N          1.36823        0.19957       -0.63845
C          1.75662        1.28189        0.13239
C          0.91052        2.34356        0.47124
C          1.42810        3.29243        1.35513
H          0.78053        4.12151        1.64445
C          2.75049        3.22463        1.85472
C          3.58108        2.17573        1.44636
H          4.60820        2.10780        1.81409
C          3.08671        1.19119        0.58062
C          3.58099       -0.04229        0.01454
C          4.81464       -0.69683        0.09244
H          5.62601       -0.22765        0.65051
C          4.99077       -1.93006       -0.52955
C          3.88398       -2.49211       -1.20208
H          3.99696       -3.47206       -1.67554
C          2.63488       -1.88260       -1.29665
C          2.48752       -0.61258       -0.70360
C          1.48617       -2.60026       -1.94255
H          1.78288       -3.62211       -2.21840
H          1.13610       -2.09056       -2.85434
C         -0.41458        2.33227       -0.17201
H         -1.17250        2.97528        0.29592
C          3.30250        4.28086        2.82081
C          2.27131        5.35966        3.15608
H          1.94936        5.90928        2.25845
H          2.70991        6.09016        3.85364
H          1.37667        4.93515        3.63650
C          3.72384        3.60146        4.13203
H          2.86394        3.10086        4.60374
H          4.12417        4.34181        4.84421
H          4.50095        2.84139        3.96390
C          4.51990        4.96732        2.18497
H          5.32051        4.24732        1.96079
H          4.93406        5.73272        2.86176
H          4.23967        5.45814        1.24017
C          6.31299       -2.70021       -0.49580
C          6.82406       -2.89820       -1.93009
H          6.10351       -3.45788       -2.54479
H          7.77407       -3.45737       -1.93188
H          6.99540       -1.92712       -2.41936
C          7.38699       -1.95572        0.29770
H          7.60655       -0.97071       -0.14129
H          8.32241       -2.53645        0.29829
H          7.08730       -1.80473        1.34600
C          6.09252       -4.06985        0.16370
H          5.71574       -3.95165        1.19154
H          7.03614       -4.63787        0.20637
H          5.36304       -4.67835       -0.39142
C         -1.15555       -3.94850       -1.47373
H         -0.93149       -4.83708       -0.85824
C         -2.59548       -3.51998       -1.19778
H         -2.75055       -3.22648       -0.14814
H         -3.29210       -4.34306       -1.42650
H         -2.86953       -2.66014       -1.82731
C         -0.94676       -4.32837       -2.93420
H         -1.09751       -3.46092       -3.59167
H         -1.67509       -5.10580       -3.21724
H          0.05737       -4.73585       -3.11958
C          0.65977       -3.39816        0.74554
H          1.27728       -2.59447        1.18218
C         -0.48692       -3.71319        1.70094
H         -1.18143       -2.87107        1.81766
H         -0.09079       -3.96294        2.69785
H         -1.06646       -4.58350        1.35371
C          1.54334       -4.61953        0.52285
H          1.00611       -5.42082       -0.01088
H          1.85911       -5.03357        1.49448
H          2.45446       -4.37355       -0.03802
C         -1.87567        3.43128       -2.46953
H         -2.62645        3.05358       -1.75437
C         -2.36874        3.08965       -3.87210
H         -1.68287        3.46260       -4.64773
H         -3.35220        3.55362       -4.05175
H         -2.46744        2.00279       -4.00728
C         -1.68909        4.92701       -2.25478
H         -1.28751        5.15207       -1.25529
H         -2.65636        5.44633       -2.35689
H         -1.00606        5.36022       -3.00051
C          1.18136        2.90442       -2.70744
H          1.84522        2.13184       -2.28354
C          1.16757        2.71960       -4.22190
H          0.76880        1.73265       -4.50268
H          2.19135        2.80211       -4.62063
H          0.56030        3.49086       -4.72111
C          1.69947        4.26807       -2.26879
H          1.11827        5.09087       -2.70965
H          2.74495        4.38943       -2.59676
H          1.68041        4.37122       -1.17442
C         -3.36936        0.84202        0.35752
C         -4.72655        0.65429        0.75656
C         -5.64245        0.07680       -0.12125
C         -5.20159       -0.17879       -1.45827
C         -3.92830        0.19808       -1.81821
N         -3.02903        0.74903       -0.98630
H         -5.00890        0.95940        1.76191
H         -5.85888       -0.60048       -2.21456
H         -3.58248        0.04832       -2.84444
C         -0.04232       -0.38033        2.40463
C         -0.55339       -0.76492        3.62837
C         -1.94018       -1.04743        3.74979
C         -2.73998       -0.82167        2.60498
C         -2.16102       -0.41799        1.41265
N         -0.82933       -0.24514        1.33118
H          1.02299       -0.17236        2.26396
H          0.12468       -0.85560        4.47482
H         -3.82672       -0.93172        2.63553
H         -2.81979        1.62403        0.89435
N         -2.46933       -1.50842        4.91922
C         -3.88851       -1.73556        5.01976
H         -4.23998       -2.45296        4.25870
H         -4.12097       -2.15186        6.00730
H         -4.47140       -0.80462        4.89728
C         -1.62618       -1.69802        6.07263
H         -1.18400       -0.75096        6.43107
H         -2.22058       -2.12221        6.89073
H         -0.79908       -2.39737        5.86182
N         -6.92927       -0.19790        0.25064
C         -7.36664        0.12619        1.58175
H         -7.38439        1.21590        1.77262
H         -8.37936       -0.26482        1.74080
H         -6.70582       -0.33165        2.33745
C         -7.89747       -0.62443       -0.72886
H         -7.58604       -1.55501       -1.23090
H         -8.85271       -0.82383       -0.22768
H         -8.07554        0.13749       -1.50938
129
DMAPCy-4
Zr        -0.92594        0.19295       -1.04626
Cl        -1.58570       -0.81338       -3.27349
P         -0.80988       -2.56737       -0.59844
P         -0.42558        2.42860       -2.30195
N          1.26440       -0.16273       -0.85649
C          1.96696        0.92744       -0.36383
C          1.40645        2.19275       -0.15226
C          2.22499        3.13740        0.47217
H          1.80258        4.12601        0.65825
C          3.55094        2.85348        0.87178
C          4.07348        1.57677        0.63813
H          5.08849        1.32852        0.95861
C          3.28033        0.59945        0.02588
C          3.40974       -0.81305       -0.25647
C          4.44931       -1.73163       -0.07347
H          5.40027       -1.38139        0.33003
C          4.25855       -3.07222       -0.39834
C          2.99888       -3.45737       -0.90707
H          2.83451       -4.50729       -1.16676
C          1.93777       -2.57837       -1.11092
C          2.15126       -1.22481       -0.78231
C          0.62795       -3.07850       -1.64659
H          0.65682       -4.17164       -1.75754
H          0.40949       -2.64597       -2.63733
C         -0.00401        2.36251       -0.55663
H         -0.57469        3.08622        0.04234
C          4.42206        3.89743        1.58213
C          3.72933        5.25646        1.69418
H          3.47708        5.66694        0.70449
H          4.39744        5.97511        2.19394
H          2.80348        5.19781        2.28633
C          4.73959        3.40347        3.00163
H          3.81221        3.25488        3.57687
H          5.36606        4.13389        3.53989
H          5.27801        2.44422        2.98471
C          5.73072        4.09531        0.80437
H          6.30717        3.16175        0.72874
H          6.36872        4.84366        1.30225
H          5.52668        4.44395       -0.21966
C          5.34379       -4.13616       -0.21650
C          5.65324       -4.79044       -1.57084
H          4.76589       -5.27806       -2.00112
H          6.43679       -5.55783       -1.46163
H          6.00512       -4.03997       -2.29510
C          6.64004       -3.54163        0.33523
H          7.05583       -2.77756       -0.33903
H          7.39639       -4.33350        0.44907
H          6.48921       -3.08117        1.32358
C          4.84716       -5.20523        0.76812
H          4.62024       -4.75728        1.74798
H          5.61158       -5.98563        0.91508
H          3.93219       -5.69760        0.40636
C         -2.25499       -3.64187       -1.11238
H         -2.23997       -4.47436       -0.38705
C         -3.56087       -2.86964       -0.94304
H         -3.64831       -2.38628        0.04136
H         -4.41993       -3.54928       -1.06870
H         -3.63936       -2.07700       -1.70122
C         -2.13428       -4.23453       -2.51160
H         -2.07192       -3.44056       -3.26916
H         -3.02840       -4.84208       -2.72626
H         -1.25870       -4.89063       -2.61807
C         -0.38563       -3.21109        1.09589
H          0.43799       -2.55139        1.41595
C         -1.56217       -3.01858        2.04888
H         -1.97092       -1.99920        2.00656
H         -1.24567       -3.21614        3.08530
H         -2.38245       -3.71666        1.81825
C          0.12645       -4.64591        1.10836
H         -0.61363       -5.35126        0.69681
H          0.33287       -4.96113        2.14425
H          1.06152       -4.75148        0.54174
C         -1.74688        3.71160       -2.49372
H         -2.47064        3.34577       -1.74164
C         -2.40975        3.62205       -3.86436
H         -1.75101        4.01264       -4.65529
H         -3.33378        4.22188       -3.88191
H         -2.66680        2.58355       -4.12230
C         -1.34414        5.13208       -2.11936
H         -0.82967        5.16627       -1.14758
H         -2.23910        5.77218       -2.05089
H         -0.67712        5.57742       -2.87147
C          1.07366        2.64813       -3.36028
H          1.74011        1.90408       -2.88615
C          0.81088        2.19318       -4.79216
H          0.32469        1.20635       -4.81265
H          1.76020        2.12421       -5.34723
H          0.16582        2.90258       -5.33313
C          1.74520        4.01137       -3.26645
H          1.15436        4.78968       -3.77242
H          2.73108        3.97685       -3.75837
H          1.90353        4.31346       -2.22084
C         -3.20153        0.92746        1.05613
C         -4.39372        0.12432        1.51341
C         -5.44403        0.01190        0.65194
C         -5.25657        0.50899       -0.70294
C         -3.98638        0.71032       -1.15205
N         -2.88477        0.67571       -0.33973
H         -4.38762       -0.32683        2.50487
H         -6.08857        0.57936       -1.40167
H         -3.79393        0.84085       -2.22212
C          0.20779        0.03091        2.06412
C          0.24201        0.22583        3.42785
C         -0.91528        0.69197        4.09538
C         -2.04739        0.91940        3.28501
C         -1.99246        0.68616        1.91858
N         -0.88074        0.24738        1.30619
H          1.10232       -0.31166        1.54327
H          1.17295        0.02700        3.95495
H         -2.98369        1.28402        3.70440
H         -3.43437        2.01929        1.14699
N         -0.93295        0.91038        5.43790
C         -2.13380        1.39520        6.07132
H         -2.98221        0.70477        5.92357
H         -1.96267        1.48953        7.15008
H         -2.43437        2.38623        5.68775
C          0.26140        0.69585        6.21763
H          1.09328        1.34114        5.88528
H          0.05434        0.92849        7.26875
H          0.60427       -0.35200        6.16558
N         -6.65467       -0.58302        0.99169
C         -6.83134       -0.99171        2.35595
H         -6.55857       -0.16991        3.03445
H         -7.88806       -1.24607        2.52736
H         -6.22041       -1.87819        2.63130
C         -7.31202       -1.44523        0.03921
H         -6.90244       -2.47697        0.05103
H         -8.38786       -1.50506        0.26752
H         -7.20354       -1.06173       -0.98121
131
DMAPSyn-1
Zr         0.93883        0.74155       -0.64564
Cl         1.54579        1.49616       -3.01315
P         -0.70008        2.87206       -0.90045
P          1.78987       -1.67292       -1.53968
N         -0.94348       -0.54753       -0.73033
C         -1.07343       -1.80703       -0.14169
C         -0.10342       -2.77962        0.21223
C         -0.55591       -3.94990        0.82134
H          0.20465       -4.69392        1.07641
C         -1.90513       -4.24268        1.10513
C         -2.85151       -3.30014        0.72297
H         -3.91699       -3.47055        0.88368
C         -2.44244       -2.11402        0.10735
C         -3.19825       -1.01292       -0.41801
C         -4.57678       -0.78975       -0.50571
H         -5.26105       -1.52957       -0.08805
C         -5.05026        0.35253       -1.13836
C         -4.09363        1.24503       -1.66638
H         -4.44828        2.13341       -2.19651
C         -2.71345        1.07296       -1.57931
C         -2.24476       -0.09423       -0.92971
C         -1.81665        2.11656       -2.17794
H         -2.42195        2.88951       -2.67176
H         -1.14325        1.69075       -2.94046
C          1.37530       -2.68396       -0.06123
H          1.78977       -3.70201       -0.13940
H          1.90333       -2.19009        0.77472
C         -2.26434       -5.56815        1.77863
C         -1.56275       -5.65576        3.14178
H         -0.46860       -5.60026        3.04059
H         -1.80565       -6.60618        3.64460
H         -1.87910       -4.82916        3.79663
C         -3.77061       -5.70068        2.00420
H         -4.15689       -4.89710        2.64966
H         -3.99393       -6.66065        2.49485
H         -4.32710       -5.67450        1.05508
C         -1.80588       -6.73459        0.89097
H         -2.29485       -6.68991       -0.09432
H         -2.05784       -7.70116        1.35721
H         -0.71846       -6.71689        0.72485
C         -6.53859        0.67254       -1.29055
C         -6.89523        0.76246       -2.78142
H         -6.31967        1.54887       -3.29207
H         -7.96533        0.99256       -2.91163
H         -6.68313       -0.18981       -3.29113
C         -7.41913       -0.40054       -0.64984
H         -7.26551       -1.38509       -1.11713
H         -8.48097       -0.13589       -0.77082
H         -7.22011       -0.49842        0.42830
C         -6.84381        2.01475       -0.60915
H         -6.59473        1.97353        0.46254
H         -7.91278        2.26568       -0.70475
H         -6.26625        2.83895       -1.05369
C         -0.08193        4.49999       -1.61789
H         -0.71425        5.27548       -1.15171
C          1.35819        4.72008       -1.16542
H          1.46560        4.62728       -0.07349
H          1.70637        5.72413       -1.45908
H          2.01987        3.97430       -1.63220
C         -0.22086        4.62163       -3.13062
H          0.33412        3.82269       -3.64276
H          0.18877        5.58956       -3.46351
H         -1.26972        4.58150       -3.45756
C         -1.89691        3.43988        0.41469
H         -2.27480        2.49111        0.83389
C         -1.18029        4.21129        1.51642
H         -0.33785        3.64980        1.93755
H         -1.88144        4.43061        2.33781
H         -0.79982        5.17786        1.14785
C         -3.07427        4.24037       -0.12832
H         -2.74505        5.17095       -0.61787
H         -3.74131        4.52911        0.70059
H         -3.67539        3.66585       -0.84324
C          3.61369       -1.98110       -1.75848
H          3.99280       -1.61061       -0.78879
C          4.20519       -1.09449       -2.85249
H          4.04711       -1.53023       -3.84964
H          5.29170       -0.98772       -2.70342
H          3.75527       -0.09234       -2.85408
C          4.04828       -3.43278       -1.91770
H          3.63930       -4.09102       -1.13727
H          5.14738       -3.50209       -1.86422
H          3.74518       -3.83617       -2.89571
C          0.80478       -2.44899       -2.91701
H         -0.19103       -2.01633       -2.71761
C          1.25937       -1.95727       -4.28744
H          1.39452       -0.86605       -4.30625
H          0.50355       -2.22272       -5.04383
H          2.20476       -2.43200       -4.59167
C          0.67980       -3.96753       -2.86446
H          1.64449       -4.46997       -3.02806
H         -0.00319       -4.30333       -3.66201
H          0.25987       -4.31723       -1.91076
C          3.36158        0.08400        1.21191
C          4.68567       -0.26835        1.48810
C          5.73644        0.26016        0.73088
C          5.35363        1.15771       -0.31992
C          4.03237        1.40609       -0.57082
N          3.00545        0.85731        0.13756
H          4.86888       -0.93547        2.32967
H          6.09471        1.63688       -0.95721
H          3.74013        2.04653       -1.40656
C         -0.60854        0.48287        2.19381
C         -0.98431        0.79858        3.47525
C         -0.20358        1.71034        4.24920
C          0.94724        2.20936        3.62340
C          1.27105        1.81371        2.32575
N          0.49343        0.97944        1.57954
H         -1.22176       -0.19797        1.60337
H         -1.89367        0.34580        3.86608
H          1.61783        2.90358        4.12753
H          2.16441        2.20593        1.84063
H          2.55174       -0.28176        1.84255
N         -0.56765        2.06307        5.51738
N          7.05588       -0.03396        0.97365
C          0.23367        3.00961        6.24638
H          0.29729        3.98281        5.72639
H         -0.21125        3.18276        7.23359
H          1.26565        2.64533        6.39888
C         -1.76451        1.51945        6.10671
H         -1.73129        0.41783        6.17122
H         -1.87448        1.90893        7.12600
H         -2.67240        1.79569        5.54128
C          8.06936        0.38545        0.04162
H          9.05418        0.08427        0.42009
H          7.94048       -0.05915       -0.96441
H          8.08649        1.48139       -0.07628
C          7.37607       -1.02253        1.96613
H          8.46571       -1.10978        2.05907
H          6.97919       -0.73925        2.95579
H          6.96890       -2.02318        1.71892
131
DMAPSyn-1-TS
Zr         0.82644       -0.14255       -1.13487
Cl         1.23534        0.43199       -3.53747
P          0.88403        2.65586       -0.81471
P         -0.00867       -2.53148       -1.97135
N         -1.40488        0.02380       -0.66017
C         -2.18496       -0.98605       -0.08031
C         -1.98617       -2.38643        0.03385
C         -2.98781       -3.13348        0.65668
H         -2.82054       -4.21215        0.72458
C         -4.17649       -2.60613        1.19330
C         -4.36565       -1.23554        1.07471
H         -5.26771       -0.75277        1.45294
C         -3.39384       -0.45368        0.44697
C         -3.37113        0.95185        0.16738
C         -4.29351        1.96114        0.45948
H         -5.20077        1.70338        1.00734
C         -4.04575        3.26435        0.04884
C         -2.85560        3.49439       -0.66947
H         -2.64977        4.50601       -1.03035
C         -1.91127        2.51542       -0.97575
C         -2.15964        1.19512       -0.52932
C         -0.69748        2.92506       -1.74792
H         -0.77971        3.98347       -2.04063
H         -0.59265        2.33518       -2.67453
C         -0.79112       -3.16501       -0.44119
H         -1.07388       -4.22093       -0.57020
H          0.00502       -3.14263        0.32385
C         -5.19153       -3.54364        1.84837
C         -4.52248       -4.29672        3.00728
H         -3.67204       -4.90394        2.66309
H         -5.24196       -4.97475        3.49433
H         -4.14437       -3.59307        3.76461
C         -6.39347       -2.77857        2.40280
H         -6.08971       -2.04447        3.16465
H         -7.09873       -3.47889        2.87634
H         -6.93771       -2.24398        1.60949
C         -5.69756       -4.55235        0.80651
H         -6.18714       -4.03427       -0.03246
H         -6.42756       -5.24412        1.25751
H         -4.87584       -5.15584        0.39270
C         -4.99058        4.43212        0.33535
C         -5.46147        5.05047       -0.98868
H         -4.61815        5.42529       -1.58767
H         -6.14081        5.89777       -0.80101
H         -5.99837        4.30677       -1.59720
C         -6.22343        3.98554        1.12192
H         -6.81003        3.23749        0.56730
H         -6.87940        4.84885        1.31261
H         -5.95031        3.55315        2.09663
C         -4.24913        5.49322        1.16225
H         -3.90461        5.07156        2.11921
H         -4.90974        6.34797        1.38066
H         -3.36655        5.88009        0.63105
C          1.97307        3.93999       -1.63054
H          1.36474        4.85824       -1.54223
C          3.29171        4.17548       -0.90186
H          3.14253        4.61779        0.09170
H          3.91025        4.87739       -1.48383
H          3.86496        3.24762       -0.76973
C          2.18765        3.67126       -3.11514
H          2.77043        2.75691       -3.29222
H          2.73459        4.51855       -3.55895
H          1.24359        3.55434       -3.66441
C          0.53484        3.31378        0.88938
H         -0.35601        2.72229        1.16630
C          1.65656        2.96451        1.86578
H          2.00610        1.92980        1.74162
H          1.29855        3.07092        2.90159
H          2.52249        3.63065        1.74755
C          0.15140        4.78648        0.94282
H          0.99842        5.44178        0.68662
H         -0.16671        5.05121        1.96409
H         -0.68649        5.02172        0.27178
C          1.31470       -3.79125       -2.30696
H          1.78078       -3.87048       -1.30536
C          2.37766       -3.25482       -3.26164
H          1.98316       -3.12372       -4.27939
H          3.22040       -3.96222       -3.31752
H          2.76712       -2.28193       -2.92811
C          0.81716       -5.17579       -2.70355
H          0.05301       -5.56484       -2.01446
H          1.65693       -5.88931       -2.70426
H          0.39122       -5.17311       -3.71781
C         -1.34709       -2.55475       -3.26285
H         -1.88209       -1.62239       -3.00607
C         -0.77682       -2.39694       -4.66877
H         -0.07023       -1.55688       -4.72920
H         -1.59608       -2.20388       -5.37941
H         -0.26521       -3.31256       -5.00396
C         -2.33855       -3.70897       -3.16005
H         -1.86925       -4.68102       -3.36995
H         -3.13838       -3.56439       -3.90441
H         -2.81945       -3.75562       -2.17256
C          3.53016       -1.46182       -0.06258
C          4.77136       -1.27235        0.61279
C          5.50179       -0.10720        0.46598
C          5.04540        0.80258       -0.55535
C          3.84427        0.57801       -1.16266
N          3.00783       -0.45422       -0.86481
H          5.12679       -2.08868        1.24185
H          5.63737        1.66093       -0.86701
H          3.48099        1.26677       -1.93049
C          0.29586       -0.09422        1.94900
C          0.67649       -0.08571        3.25826
C          1.81974       -0.85962        3.66965
C          2.32279       -1.74639        2.73342
C          1.86035       -1.74729        1.38702
N          0.94155       -0.78648        0.96446
H         -0.56019        0.50423        1.62400
H          0.10180        0.51262        3.96230
H          3.06776       -2.49493        3.00526
H          1.77582       -2.73084        0.91362
H          3.30576       -2.48377       -0.37770
N          2.32310       -0.74883        4.94923
N          6.63820        0.16833        1.19488
C          3.38023       -1.63119        5.34985
H          4.21412       -1.58248        4.62863
H          3.76469       -1.32426        6.33166
H          3.06448       -2.69227        5.41951
C          1.57069       -0.06894        5.96900
H          0.62585       -0.58261        6.23694
H          2.18249        0.00476        6.87802
H          1.31873        0.95873        5.66383
C          7.51520        1.23781        0.80066
H          8.29324        1.36467        1.56500
H          8.02050        1.05936       -0.16929
H          6.97442        2.19446        0.72658
C          7.12214       -0.81853        2.11686
H          7.94275       -0.39612        2.71172
H          6.32060       -1.12235        2.81221
H          7.49413       -1.73684        1.61899
131
DMAPSyn-2
Zr         0.87067        0.05901       -0.86745
Cl         1.26200        0.42487       -3.33461
P          0.15263        2.68658       -1.06646
P          0.66154       -2.58189       -1.43218
N         -1.32541       -0.34208       -0.54897
C         -1.84978       -1.41347        0.18529
C         -1.27098       -2.64433        0.58244
C         -2.06459       -3.51828        1.32579
H         -1.60667       -4.46702        1.61952
C         -3.39728       -3.27031        1.70668
C         -3.96203       -2.07100        1.29131
H         -4.99530       -1.81833        1.53240
C         -3.20085       -1.16900        0.54406
C         -3.54338        0.10445       -0.02269
C         -4.74228        0.82221        0.00422
H         -5.59396        0.40737        0.54470
C         -4.83280        2.03962       -0.65725
C         -3.68114        2.48918       -1.33159
H         -3.73244        3.43737       -1.87408
C         -2.46275        1.81041       -1.37260
C         -2.38121        0.57033       -0.69123
C         -1.33729        2.45822       -2.12900
H         -1.67525        3.42145       -2.53745
H         -0.99834        1.83991       -2.97705
C          0.11660       -3.11552        0.23951
H          0.16272       -4.21130        0.33273
H          0.85955       -2.69343        0.93845
C         -4.15331       -4.31730        2.52597
C         -3.42251       -4.54625        3.85692
H         -2.39298       -4.90120        3.70097
H         -3.94929       -5.30064        4.46345
H         -3.36808       -3.61337        4.43870
C         -5.58400       -3.87406        2.83207
H         -5.60480       -2.93861        3.41162
H         -6.09547       -4.64589        3.42744
H         -6.16907       -3.72114        1.91234
C         -4.21434       -5.63492        1.73952
H         -4.72888       -5.49160        0.77691
H         -4.76100       -6.40242        2.31092
H         -3.21008       -6.03069        1.52656
C         -6.10257        2.89143       -0.68278
C         -6.57422        3.06336       -2.13368
H         -5.81092        3.55507       -2.75497
H         -7.48734        3.67906       -2.17461
H         -6.79727        2.08671       -2.58982
C         -7.23402        2.24751        0.11892
H         -7.51061        1.26257       -0.28691
H         -8.12982        2.88619        0.08152
H         -6.96073        2.11847        1.17733
C         -5.80347        4.26906       -0.07293
H         -5.45320        4.16891        0.96604
H         -6.70849        4.89787       -0.07128
H         -5.02646        4.80631       -0.63716
C          1.30998        3.87174       -1.92465
H          1.10533        4.84287       -1.44096
C          2.75417        3.47230       -1.63076
H          2.93838        3.31254       -0.55821
H          3.44416        4.25520       -1.98398
H          3.00794        2.53765       -2.15140
C          1.05638        4.02124       -3.41976
H          1.18547        3.06266       -3.94239
H          1.78019        4.73718       -3.84102
H          0.04951        4.40496       -3.63756
C         -0.42892        3.59767        0.43669
H         -1.02854        2.84317        0.97491
C          0.77043        3.96806        1.30095
H          1.44101        3.11124        1.46412
H          0.43321        4.30922        2.29096
H          1.35085        4.78852        0.84907
C         -1.30566        4.80210        0.12173
H         -0.77749        5.54227       -0.50138
H         -1.58588        5.30938        1.05886
H         -2.23600        4.51592       -0.38651
C          2.25559       -3.48970       -1.70165
H          2.83031       -3.13779       -0.82486
C          2.98620       -3.00234       -2.95034
H          2.55401       -3.43572       -3.86379
H          4.04386       -3.30470       -2.90353
H          2.95183       -1.90943       -3.04848
C          2.17490       -5.01030       -1.64802
H          1.63915       -5.38096       -0.76184
H          3.19141       -5.43449       -1.61951
H          1.67827       -5.41664       -2.54180
C         -0.68573       -3.13047       -2.58309
H         -1.46612       -2.38657       -2.34306
C         -0.29046       -2.93793       -4.04386
H          0.15728       -1.94910       -4.22182
H         -1.18330       -3.02888       -4.68232
H          0.42447       -3.70745       -4.37256
C         -1.25363       -4.51812       -2.30927
H         -0.52263       -5.31332       -2.51487
H         -2.12021       -4.69093       -2.96773
H         -1.60780       -4.62408       -1.27411
C          3.25227       -0.78302        0.88400
C          4.68494       -0.64901        1.30914
C          5.67262       -0.38997        0.41699
C          5.29183       -0.16352       -0.97469
C          3.98038       -0.05603       -1.30232
N          2.93515       -0.21601       -0.43105
H          4.89273       -0.83996        2.36194
H          6.03641        0.06134       -1.73621
H          3.69910        0.22973       -2.31978
C          0.01882        0.37263        2.15536
C          0.34006        1.07032        3.28221
C          1.69818        1.58955        3.42338
C          2.66134        1.01693        2.64232
C          2.26038       -0.22983        1.91461
N          0.96697       -0.05129        1.25602
H         -1.02827        0.18327        1.89977
H         -0.46135        1.37273        3.95371
H          3.69385        1.35893        2.59563
H          2.11352       -1.03605        2.67354
H          3.02161       -1.87519        0.82837
N          1.92067        2.69814        4.22594
N          7.01254       -0.23195        0.77302
C          3.27279        3.16249        4.34532
H          3.68188        3.42604        3.35519
H          3.30177        4.06415        4.97137
H          3.95270        2.40515        4.78746
C          0.98002        3.05601        5.25336
H          0.88700        2.29803        6.05724
H          1.29894        3.99863        5.71872
H         -0.02531        3.22779        4.83817
C          8.02869       -0.80129       -0.07616
H          8.99494       -0.30835        0.11477
H          8.16507       -1.89106        0.09063
H          7.78670       -0.65864       -1.13570
C          7.33202       -0.28077        2.17102
H          8.37778        0.02820        2.31689
H          6.68634        0.41134        2.73200
H          7.21090       -1.29200        2.61627
131
DMAPAnti-1
Zr         1.08933        0.11453       -0.70571
Cl         1.69542        0.90405       -3.02244
P          1.36895        2.60760        0.25107
P          0.22526       -2.11855       -1.95037
N         -1.17774        0.50104       -0.69056
C         -2.20644       -0.42813       -0.49165
C         -2.23508       -1.84774       -0.54604
C         -3.43978       -2.48321       -0.23684
H         -3.43679       -3.57617       -0.28789
C         -4.63173       -1.83479        0.13393
C         -4.60614       -0.44682        0.16351
H         -5.49221        0.13305        0.42570
C         -3.42452        0.22977       -0.14726
C         -3.14574        1.63532       -0.17806
C         -3.96224        2.74306        0.07340
H         -5.00614        2.57956        0.34530
C         -3.43651        4.02456       -0.02587
C         -2.07846        4.13624       -0.38960
H         -1.64163        5.13445       -0.48650
C         -1.23492        3.05693       -0.64596
C         -1.77609        1.75218       -0.52609
C          0.19392        3.34169       -0.98760
H          0.35889        4.42892       -1.05406
H          0.47194        2.90424       -1.96085
C         -1.09666       -2.78029       -0.86985
H         -1.51033       -3.70560       -1.30025
H         -0.58322       -3.08536        0.05640
C         -5.86790       -2.66552        0.47990
C         -5.54676       -3.57925        1.67269
H         -4.71908       -4.26707        1.44272
H         -6.42384       -4.18824        1.94672
H         -5.25404       -2.98265        2.55104
C         -7.05827       -1.78347        0.85745
H         -6.83871       -1.15834        1.73642
H         -7.92896       -2.41135        1.10260
H         -7.34830       -1.11880        0.02971
C         -6.26714       -3.52471       -0.72847
H         -6.50414       -2.88947       -1.59558
H         -7.15445       -4.13620       -0.49611
H         -5.45806       -4.20769       -1.02708
C         -4.24990        5.29152        0.24380
C         -4.26983        6.16796       -1.01675
H         -3.25541        6.46392       -1.32270
H         -4.84992        7.08863       -0.84117
H         -4.72744        5.62752       -1.85944
C         -5.69395        4.96884        0.62800
H         -6.21600        4.42666       -0.17499
H         -6.24940        5.90037        0.81787
H         -5.74418        4.35823        1.54243
C         -3.60608        6.07106        1.40002
H         -3.58635        5.46193        2.31712
H         -4.17108        6.99370        1.61148
H         -2.56941        6.35841        1.16897
C          2.85908        3.72116        0.06919
H          2.48189        4.74699        0.23150
C          3.93861        3.42524        1.10381
H          3.59207        3.58909        2.13419
H          4.80465        4.08739        0.93996
H          4.29425        2.38693        1.02717
C          3.42158        3.63105       -1.34510
H          3.79579        2.62019       -1.56165
H          4.26109        4.33716       -1.45439
H          2.67657        3.87230       -2.11582
C          0.58867        3.07497        1.88092
H         -0.45510        2.75967        1.70436
C          1.13145        2.23945        3.03544
H          1.07326        1.16443        2.81037
H          0.54252        2.42477        3.94836
H          2.18118        2.47484        3.26741
C          0.58197        4.56607        2.18524
H          1.59279        4.94857        2.39704
H         -0.03844        4.76876        3.07347
H          0.15936        5.15114        1.35522
C          1.30048       -3.63930       -2.14037
H          1.40578       -3.93446       -1.07976
C          2.69099       -3.27019       -2.64615
H          2.66793       -2.91286       -3.68583
H          3.35929       -4.14599       -2.60732
H          3.13283       -2.47173       -2.03076
C          0.69587       -4.81796       -2.89385
H         -0.29391       -5.09974       -2.50556
H          1.34937       -5.70132       -2.80126
H          0.58829       -4.60365       -3.96689
C         -0.64064       -1.74906       -3.56736
H         -0.96905       -0.70879       -3.39467
C          0.32225       -1.73999       -4.75012
H          1.20510       -1.11730       -4.55096
H         -0.18589       -1.31976       -5.63277
H          0.65019       -2.75626       -5.01641
C         -1.87939       -2.59239       -3.85087
H         -1.63788       -3.65764       -3.98277
H         -2.34450       -2.24501       -4.78791
H         -2.63490       -2.50168       -3.05791
C          3.64329       -0.21798        1.27406
C          4.97245       -0.21440        1.68558
C          6.01174       -0.15768        0.74444
C          5.59588       -0.09373       -0.61778
C          4.26180       -0.08803       -0.93892
N          3.25335       -0.13080       -0.02626
H          5.17278       -0.25641        2.75549
H          6.31690       -0.03801       -1.43198
C         -0.38428       -1.05481        1.90739
C         -0.83115       -2.05493        2.73065
C         -0.12067       -3.29163        2.80412
C          1.07240       -3.36041        2.06307
C          1.47289       -2.28413        1.27587
N          0.72223       -1.15520        1.12897
H         -1.75415       -1.89179        3.28301
H          1.70976       -4.24321        2.08919
H          2.40076       -2.32920        0.70348
H          2.84769       -0.23345        2.01864
H          3.94615       -0.01775       -1.98332
H         -0.95061       -0.12546        1.81902
N          7.33732       -0.16597        1.09659
N         -0.58257       -4.33077        3.56139
C          8.34779        0.04453        0.09371
H          8.27494        1.03889       -0.38712
H          9.33911       -0.03444        0.55699
H          8.29555       -0.71693       -0.70238
C          7.69385       -0.11889        2.48829
H          7.34797        0.80818        2.98596
H          7.26670       -0.97224        3.04244
H          8.78496       -0.17216        2.58823
C          0.13386       -5.57818        3.56134
H          0.17802       -6.03782        2.55543
H          1.17125       -5.44964        3.91514
H         -0.36241       -6.28509        4.23707
C         -1.88380       -4.24786        4.17771
H         -1.93656       -3.43262        4.91915
H         -2.68824       -4.08373        3.43754
H         -2.09381       -5.18662        4.70424
131
DMAPAnti-1-TS
Zr         0.80451        0.41309       -0.88933
Cl         0.96079        1.25020       -3.24905
P          0.48025        2.89682        0.14398
P          0.50990       -2.06690       -1.99696
N         -1.41589        0.17386       -0.55228
C         -2.12657       -1.00508       -0.27735
C         -1.74980       -2.37482       -0.31340
C         -2.72656       -3.31658        0.02130
H         -2.42291       -4.36641       -0.02053
C         -4.05033       -3.02165        0.39354
C         -4.41099       -1.68124        0.42059
H         -5.42203       -1.36988        0.68624
C         -3.46848       -0.70531        0.09073
C         -3.60026        0.72187        0.02563
C         -4.68782        1.55750        0.29746
H         -5.62858        1.11143        0.62292
C         -4.55467        2.93274        0.15464
C         -3.30386        3.41617       -0.27877
H         -3.17769        4.49407       -0.41336
C         -2.19774        2.61528       -0.56011
C         -2.33824        1.21513       -0.38738
C         -0.93167        3.29142       -0.99196
H         -1.08101        4.38117       -1.04285
H         -0.61947        2.95713       -1.99620
C         -0.40407       -2.94899       -0.67598
H         -0.53643       -4.00680       -0.95085
H          0.27567       -2.92599        0.19140
C         -5.01316       -4.16165        0.72721
C         -4.46512       -4.96082        1.91848
H         -3.47805       -5.39418        1.69840
H         -5.14547       -5.78852        2.17715
H         -4.35617       -4.31542        2.80365
C         -6.40303       -3.64124        1.09495
H         -6.37138       -2.98593        1.97876
H         -7.06961       -4.48552        1.32925
H         -6.85813       -3.07723        0.26660
C         -5.15093       -5.08685       -0.49079
H         -5.53836       -4.53299       -1.35969
H         -5.84456       -5.91542       -0.27347
H         -4.18491       -5.52732       -0.77954
C         -5.68315        3.92180        0.45052
C         -6.01597        4.71791       -0.81964
H         -5.14553        5.28096       -1.18786
H         -6.82465        5.44065       -0.62357
H         -6.34364        4.04516       -1.62687
C         -6.95282        3.21094        0.91908
H         -7.33718        2.51918        0.15415
H         -7.74173        3.95030        1.12634
H         -6.78085        2.63854        1.84337
C         -5.23458        4.88707        1.55789
H         -4.99013        4.33672        2.47965
H         -6.03361        5.60978        1.79022
H         -4.34167        5.45936        1.26427
C          1.69058        4.27326       -0.17609
H          1.14394        5.20339        0.06240
C          2.91875        4.17394        0.72292
H          2.66563        4.23114        1.79071
H          3.60503        5.00727        0.50226
H          3.46649        3.23500        0.55113
C          2.09224        4.30347       -1.64580
H          2.59027        3.36781       -1.93657
H          2.79426        5.13511       -1.81778
H          1.23557        4.44358       -2.31955
C         -0.25790        3.19812        1.82780
H         -1.19404        2.61658        1.74958
C          0.57089        2.59259        2.95561
H          0.80303        1.53365        2.77247
H          0.01016        2.65004        3.90239
H          1.52186        3.12421        3.10689
C         -0.62740        4.65163        2.09126
H          0.26497        5.28774        2.20192
H         -1.20280        4.72904        3.02781
H         -1.25403        5.07143        1.29049
C          1.97952       -3.18768       -2.25111
H          2.30198       -3.33288       -1.20338
C          3.10974       -2.46982       -2.98249
H          2.84773       -2.24970       -4.02746
H          4.01471       -3.09851       -2.99016
H          3.36516       -1.51787       -2.49484
C          1.68389       -4.55903       -2.84671
H          0.88378       -5.08888       -2.30949
H          2.58661       -5.18964       -2.79802
H          1.39324       -4.48772       -3.90532
C         -0.62408       -2.11018       -3.47582
H         -1.27905       -1.24622       -3.26155
C          0.12576       -1.81741       -4.77136
H          0.75144       -0.91781       -4.68492
H         -0.59705       -1.64376       -5.58424
H          0.75747       -2.66685       -5.07330
C         -1.50709       -3.34860       -3.58897
H         -0.92265       -4.26221       -3.76945
H         -2.19312       -3.22575       -4.44289
H         -2.12566       -3.49929       -2.69352
C          3.40182        0.54554        0.87807
C          4.79421        0.62997        1.17262
C          5.73951        0.67271        0.16346
C          5.22945        0.80190       -1.18015
C          3.88195        0.84962       -1.39758
N          2.93332        0.74112       -0.42586
H          5.07853        0.61142        2.22397
H          5.89198        0.90134       -2.03774
C          0.34638       -0.89334        1.94540
C          0.64538       -1.52508        3.11989
C          1.90614       -2.21288        3.26175
C          2.75830       -2.17761        2.16927
C          2.46068       -1.36534        1.03691
N          1.18198       -0.81938        0.87802
H         -0.10740       -1.53706        3.90506
H          3.70740       -2.71172        2.16423
H          2.98047       -1.59262        0.10142
H          2.71437        0.85767        1.66811
H          3.49535        0.98393       -2.41243
H         -0.63202       -0.42354        1.81172
N          7.09736        0.62491        0.39831
N          2.20725       -2.88162        4.42385
C          8.02500        1.01731       -0.63031
H          7.94823        2.08777       -0.90636
H          9.04878        0.83235       -0.27917
H          7.88678        0.42293       -1.54634
C          7.55446        0.62430        1.75953
H          7.32759        1.56827        2.29599
H          7.08512       -0.19687        2.32601
H          8.64116        0.46890        1.78280
C          3.42386       -3.64292        4.48597
H          3.43257       -4.50018        3.78354
H          4.29416       -3.01007        4.24386
H          3.56386       -4.03103        5.50298
C          1.19011       -3.11417        5.41673
H          0.74443       -2.17062        5.76906
H          0.36840       -3.76171        5.05469
H          1.64484       -3.60213        6.28838
131
DMAPAnti-2
Zr         0.77413        0.55485       -0.89492
Cl         0.94399        1.15740       -3.32289
P         -0.44551        2.96382       -0.68053
P          1.33689       -2.06413       -1.38829
N         -1.28169       -0.29886       -0.57909
C         -1.58392       -1.54284       -0.00688
C         -0.75171       -2.62825        0.37218
C         -1.37328       -3.75682        0.90764
H         -0.71995       -4.58889        1.18406
C         -2.75867       -3.89234        1.11964
C         -3.56099       -2.81798        0.75878
H         -4.64308       -2.84915        0.89182
C         -2.97949       -1.67226        0.20962
C         -3.57408       -0.44592       -0.23992
C         -4.90817       -0.03066       -0.23518
H         -5.66926       -0.70582        0.15789
C         -5.24067        1.22642       -0.72059
C         -4.18606        2.02345       -1.20503
H         -4.42368        3.01435       -1.60218
C         -2.84189        1.64782       -1.22931
C         -2.51221        0.36395       -0.72082
C         -1.87323        2.64908       -1.79815
H         -2.40717        3.58301       -2.02680
H         -1.42449        2.28735       -2.73869
C          0.74526       -2.68758        0.23754
H          1.07804       -3.72320        0.39779
H          1.24473       -2.06670        1.00122
C         -3.30558       -5.18687        1.72262
C         -2.69081       -5.40065        3.11335
H         -1.59432       -5.47713        3.06708
H         -3.07303       -6.32935        3.56710
H         -2.93876       -4.56275        3.78278
C         -4.82688       -5.14657        1.86958
H         -5.15021       -4.33016        2.53315
H         -5.18536       -6.09152        2.30599
H         -5.32700       -5.01781        0.89759
C         -2.93938       -6.36839        0.81244
H         -3.36901       -6.23568       -0.19239
H         -3.32478       -7.31270        1.22983
H         -1.85000       -6.47391        0.69938
C         -6.67019        1.76893       -0.74545
C         -7.08018        2.06293       -2.19569
H         -6.41565        2.80375       -2.66476
H         -8.10702        2.46118       -2.23493
H         -7.04233        1.14736       -2.80551
C         -7.66603        0.76969       -0.15616
H         -7.67959       -0.17325       -0.72363
H         -8.68245        1.19125       -0.18728
H         -7.43408        0.53525        0.89397
C         -6.73855        3.06252        0.07952
H         -6.44268        2.87659        1.12353
H         -7.76286        3.46893        0.07918
H         -6.07200        3.83974       -0.32358
C          0.43797        4.48144       -1.29927
H         -0.02315        5.32213       -0.75095
C          1.91693        4.39443       -0.92583
H          2.07192        4.20326        0.14575
H          2.42621        5.33789       -1.17938
H          2.41099        3.58086       -1.47801
C          0.25583        4.71772       -2.79433
H          0.63805        3.86794       -3.37906
H          0.81974        5.61605       -3.09216
H         -0.79562        4.88195       -3.06954
C         -1.18375        3.42475        0.95579
H         -1.64095        2.47769        1.29172
C         -0.09464        3.80893        1.95120
H          0.71247        3.06240        1.99435
H         -0.52058        3.88063        2.96368
H          0.34396        4.78980        1.70665
C         -2.27488        4.48243        0.85184
H         -1.89342        5.42762        0.43272
H         -2.66647        4.70917        1.85639
H         -3.12181        4.14355        0.23935
C          3.15110       -2.46221       -1.43020
H          3.55912       -1.64949       -0.80453
C          3.71616       -2.28595       -2.83558
H          3.45673       -3.13593       -3.48605
H          4.81397       -2.22312       -2.77989
H          3.35544       -1.36320       -3.31342
C          3.57097       -3.78400       -0.80028
H          3.27210       -3.85541        0.25548
H          4.67015       -3.85902       -0.82888
H          3.16421       -4.65618       -1.33302
C          0.34825       -3.04219       -2.61451
H         -0.67415       -2.79632       -2.27358
C          0.49483       -2.51870       -4.04015
H          0.39429       -1.42472       -4.08622
H         -0.28608       -2.96258       -4.67784
H          1.46747       -2.78780       -4.47657
C          0.53060       -4.55164       -2.52185
H          1.52694       -4.86185       -2.87215
H         -0.21253       -5.05564       -3.16054
H          0.38855       -4.92702       -1.49775
C          3.40210        0.90503        0.78381
C          4.68089        0.12516        0.91924
C          5.55568        0.09292       -0.12171
C          5.12458        0.72618       -1.36454
C          3.80325        0.98565       -1.54993
N          2.85011        0.85781       -0.56964
H          4.88444       -0.35547        1.87611
H          5.79589        0.83972       -2.21346
C          0.02377        0.33301        2.15667
C          0.18237        0.59148        3.48252
C          1.41702        1.21369        3.94699
C          2.47081        1.19877        3.08691
C          2.36170        0.43070        1.80156
N          1.01707        0.45507        1.21999
H         -0.68381        0.48070        4.13165
H          3.42336        1.67825        3.31108
H          2.57824       -0.64855        2.00703
H          3.60162        1.98353        0.98955
H          3.43210        1.25510       -2.54328
H         -0.96341        0.05831        1.77813
N          6.74603       -0.63296       -0.11235
N          1.41232        1.91001        5.15324
C          7.88911       -0.12317       -0.82764
H          8.37654        0.73390       -0.31764
H          8.63838       -0.92201       -0.93419
H          7.61628        0.20078       -1.83925
C          7.06349       -1.34517        1.09347
H          7.26999       -0.67758        1.95677
H          6.22862       -2.00496        1.37575
H          7.95184       -1.97050        0.92500
C          2.61859        2.60155        5.51094
H          3.47093        1.91951        5.71632
H          2.92323        3.27944        4.69904
H          2.43989        3.20634        6.41140
C          0.66069        1.39181        6.26811
H         -0.34871        1.08930        5.96441
H          1.14417        0.51776        6.75269
H          0.54790        2.17867        7.02913
127
IqSyn-1
Zr         0.74152       -1.34993        0.64022
Cl         0.53319       -2.96721        2.50257
P         -1.17024       -2.98757       -0.62757
P          1.45299        0.34170        2.62098
N         -1.07346        0.05880        0.90268
C         -0.95939        1.45247        0.84551
C          0.13894        2.31208        1.09814
C         -0.03737        3.67358        0.85453
H          0.82212        4.32131        1.04952
C         -1.23164        4.26273        0.39734
C         -2.32515        3.42303        0.22675
H         -3.29347        3.81099       -0.09188
C         -2.18798        2.05160        0.45487
C         -3.13300        0.98018        0.33381
C         -4.49411        0.98385        0.00879
H         -4.98493        1.93566       -0.19858
C         -5.19661       -0.21284       -0.03696
C         -4.47592       -1.39362        0.23785
H         -5.00460       -2.34997        0.19896
C         -3.11879       -1.43974        0.54965
C         -2.41449       -0.21169        0.61587
C         -2.46296       -2.77726        0.68879
H         -3.21264       -3.58149        0.62982
H         -1.93267       -2.88270        1.64882
C          1.47755        1.90137        1.65375
H          1.87756        2.72454        2.26550
H          2.21424        1.73461        0.84879
C         -1.27271        5.76637        0.12436
C         -0.24149        6.10655       -0.96205
H          0.78000        5.84027       -0.65216
H         -0.25451        7.18556       -1.18637
H         -0.45853        5.55821       -1.89187
C         -2.65051        6.21761       -0.36094
H         -2.93758        5.71164       -1.29529
H         -2.64235        7.30076       -0.55730
H         -3.43140        6.02137        0.38949
C         -0.93800        6.53477        1.41095
H         -1.66322        6.29993        2.20516
H         -0.96385        7.62167        1.23108
H          0.06437        6.28319        1.78802
C         -6.68322       -0.30255       -0.38448
C         -7.44415       -0.94721        0.78284
H         -7.07363       -1.95972        1.00201
H         -8.51828       -1.02671        0.54954
H         -7.33438       -0.34672        1.69875
C         -7.28845        1.07567       -0.65177
H         -7.20771        1.73255        0.22761
H         -8.35717        0.97462       -0.89545
H         -6.79984        1.57764       -1.50087
C         -6.85778       -1.15873       -1.64775
H         -6.31536       -0.71489       -2.49717
H         -7.92228       -1.23525       -1.92258
H         -6.47544       -2.18043       -1.50459
C         -1.00150       -4.84395       -0.72302
H         -2.03518       -5.18282       -0.91561
C         -0.11431       -5.30749       -1.87214
H         -0.44338       -4.93044       -2.84971
H         -0.12841       -6.40790       -1.92336
H          0.92815       -4.99835       -1.71119
C         -0.53159       -5.46102        0.58753
H          0.49558       -5.14935        0.82318
H         -0.54984       -6.55882        0.49322
H         -1.16356       -5.18564        1.44261
C         -2.09687       -2.49747       -2.17766
H         -2.51674       -1.52232       -1.87390
C         -1.19426       -2.25887       -3.38445
H         -0.33660       -1.61553       -3.14609
H         -1.76844       -1.76335       -4.18389
H         -0.80268       -3.19706       -3.80366
C         -3.26466       -3.41551       -2.51464
H         -2.92208       -4.39691       -2.87806
H         -3.87689       -2.96547       -3.31256
H         -3.92585       -3.57849       -1.65182
C          3.15430        0.31314        3.35707
H          3.75614        0.46074        2.44346
C          3.51563       -1.05178        3.93766
H          3.01777       -1.22639        4.90198
H          4.60212       -1.10906        4.11405
H          3.23067       -1.87480        3.26896
C          3.47923        1.44097        4.32951
H          3.24741        2.43602        3.92252
H          4.55519        1.42646        4.56750
H          2.93449        1.32584        5.27819
C          0.17256        0.61534        3.94882
H         -0.75022        0.36750        3.39701
C          0.32145       -0.38964        5.08699
H          0.42896       -1.41741        4.71265
H         -0.57423       -0.35540        5.72744
H          1.18665       -0.15472        5.72625
C          0.04884        2.04762        4.45759
H          0.94959        2.38134        4.99256
H         -0.79289        2.10630        5.16677
H         -0.16129        2.75943        3.64689
C          3.00813       -1.85787        0.31315
C          4.24906       -1.29736       -0.26049
C          4.46230       -1.38445       -1.66479
C          3.44044       -2.01755       -2.47212
C          2.32900       -2.54085       -1.88018
N          2.08726       -2.51084       -0.54817
H          3.57909       -2.10371       -3.55087
H          1.54496       -2.99902       -2.49112
C         -0.15204        0.62594       -1.89340
C         -0.08362        1.47794       -2.96102
C          1.16981        1.99760       -3.37487
C          2.31353        1.58441       -2.63553
C          2.12329        0.70232       -1.54795
N          0.94515        0.23063       -1.17986
H         -1.11111        0.23517       -1.55345
H         -1.00072        1.76465       -3.47881
H          2.98774        0.41103       -0.95051
H          3.21161       -2.44564        1.22548
C          1.34249        2.89284       -4.45622
H          0.46819        3.21721       -5.02564
C          2.60249        3.34633       -4.78155
H          2.73017        4.03755       -5.61816
C          3.59989        2.06348       -2.98707
H          4.46662        1.72307       -2.41424
C          3.73744        2.93013       -4.04699
H          4.72603        3.30113       -4.32615
C          5.25817       -0.73626        0.52923
H          5.14003       -0.73152        1.61423
C          6.60690       -0.25400       -1.41397
H          7.51478        0.15431       -1.86462
C          5.63299       -0.84836       -2.21708
H          5.77884       -0.91189       -3.29915
C          6.42381       -0.21136       -0.03385
H          7.19182        0.22058        0.61232
127
IqSyn-1-TS
Zr         0.69877       -0.56833        1.02090
Cl         0.82095       -1.73890        3.21844
P         -0.24124       -3.09936        0.12818
P          0.51455        1.68348        2.44304
N         -1.44113        0.11047        0.60039
C         -1.80680        1.40969        0.21556
C         -1.17129        2.66145        0.40770
C         -1.80541        3.79534       -0.10379
H         -1.29916        4.75177        0.05547
C         -3.03555        3.79368       -0.78538
C         -3.67812        2.56928       -0.92062
H         -4.65324        2.49167       -1.40282
C         -3.07859        1.41335       -0.41831
C         -3.55609        0.06220       -0.37082
C         -4.75524       -0.50273       -0.81378
H         -5.48369        0.13429       -1.31691
C         -5.00510       -1.85262       -0.60130
C         -4.00702       -2.59156        0.06326
H         -4.18348       -3.65306        0.25816
C         -2.79159       -2.06641        0.50146
C         -2.54560       -0.69153        0.27854
C         -1.80263       -2.99884        1.12526
H         -2.23990       -4.00387        1.22783
H         -1.49522       -2.66826        2.13158
C          0.11541        2.90963        1.14549
H          0.09583        3.92219        1.57675
H          0.96583        2.88253        0.44346
C         -3.61028        5.10813       -1.31447
C         -2.63403        5.71170       -2.33450
H         -1.65093        5.91634       -1.88510
H         -3.02643        6.66168       -2.73219
H         -2.47659        5.02358       -3.17906
C         -4.95990        4.90047       -2.00229
H         -4.87669        4.21897       -2.86243
H         -5.34159        5.86317       -2.37547
H         -5.71117        4.49042       -1.31016
C         -3.80857        6.08885       -0.14949
H         -4.50058        5.67263        0.59881
H         -4.22730        7.04124       -0.51285
H         -2.86016        6.31534        0.35996
C         -6.28596       -2.55288       -1.05741
C         -7.00827       -3.14815        0.15965
H         -6.38161       -3.88183        0.68837
H         -7.93325       -3.66027       -0.15093
H         -7.27707       -2.35936        0.87879
C         -7.24080       -1.58720       -1.75961
H         -7.55276       -0.76772       -1.09439
H         -8.14870       -2.12284       -2.07652
H         -6.78399       -1.14483       -2.65796
C         -5.92616       -3.67568       -2.04150
H         -5.40427       -3.27021       -2.92214
H         -6.83432       -4.19460       -2.38852
H         -5.26838       -4.42774       -1.58037
C          0.37208       -4.80437        0.60017
H         -0.52695       -5.42599        0.43854
C          1.47847       -5.34092       -0.30262
H          1.13291       -5.51077       -1.33009
H          1.82861       -6.30861        0.08994
H          2.34752       -4.67025       -0.35207
C          0.75003       -4.90533        2.07300
H          1.64232       -4.30989        2.31265
H          0.96600       -5.95761        2.31708
H         -0.05015       -4.55927        2.74108
C         -0.82574       -3.25365       -1.63211
H         -1.46675       -2.35852       -1.72472
C          0.32405       -3.12355       -2.62964
H          1.02147       -2.31645       -2.36483
H         -0.07572       -2.90067       -3.63136
H          0.90261       -4.05359       -2.71120
C         -1.69274       -4.47620       -1.90427
H         -1.11456       -5.41126       -1.84446
H         -2.10973       -4.41584       -2.92224
H         -2.54216       -4.54663       -1.21095
C          2.08922        2.35590        3.16940
H          2.67086        2.56361        2.25069
C          2.84741        1.29873        3.96795
H          2.31521        1.02869        4.89091
H          3.83753        1.68788        4.25360
H          2.99470        0.37255        3.39368
C          1.94398        3.66702        3.93343
H          1.42551        4.44231        3.35054
H          2.94016        4.05926        4.19346
H          1.39356        3.52235        4.87425
C         -0.89705        1.75466        3.65347
H         -1.62676        1.10063        3.14336
C         -0.54182        1.11341        4.99114
H         -0.10135        0.11472        4.86217
H         -1.45437        1.00660        5.59870
H          0.16028        1.73585        5.56699
C         -1.53201        3.13168        3.81699
H         -0.84624        3.85466        4.28221
H         -2.41202        3.04544        4.47447
H         -1.88115        3.54389        2.85958
C          3.80532        0.07515        0.53253
C          5.03888       -0.17135       -0.14370
C          5.31991       -1.49207       -0.59641
C          4.38502       -2.51684       -0.21911
C          3.25393       -2.18646        0.46044
N          2.89820       -0.90300        0.78537
H          4.59607       -3.56257       -0.45122
H          2.55016       -2.95770        0.77898
C          0.50411        0.19653       -1.92544
C          0.94532        0.39904       -3.19443
C          2.18798        1.08217       -3.42480
C          2.83756        1.63244       -2.28155
C          2.29444        1.37282       -0.98921
N          1.20055        0.57644       -0.80069
H         -0.44540       -0.31348       -1.73698
H          0.34695        0.04882       -4.03738
H          2.58308        2.04025       -0.18125
H          3.71947        0.99142        1.11406
C          2.73775        1.28963       -4.69830
H          2.23373        0.86042       -5.56848
C          3.89500        2.04186       -4.85807
H          4.31547        2.19400       -5.85473
C          3.98548        2.43050       -2.47293
H          4.45987        2.89732       -1.60799
C          4.50924        2.62444       -3.74132
H          5.40614        3.23507       -3.86969
C          5.99077        0.84312       -0.37155
H          5.80151        1.84679        0.01744
C          7.41021       -0.71466       -1.55389
H          8.32727       -0.91963       -2.11090
C          6.50224       -1.73830       -1.30924
H          6.70835       -2.75342       -1.65901
C          7.15872        0.57506       -1.06961
H          7.88363        1.37375       -1.24359
127
IqSyn-2
Zr         0.74747       -0.25062        0.91392
Cl         1.01286       -0.88727        3.33814
P         -0.12730       -2.84106        0.84417
P          0.63877        2.31558        1.77061
N         -1.38393        0.31983        0.52330
C         -1.79801        1.48401       -0.13808
C         -1.13616        2.71701       -0.35556
C         -1.82175        3.69743       -1.07374
H         -1.29979        4.64610       -1.22850
C         -3.12150        3.55193       -1.59472
C         -3.77244        2.34972       -1.34612
H         -4.79009        2.17441       -1.69703
C         -3.12209        1.34450       -0.62696
C         -3.57063        0.04543       -0.21043
C         -4.79643       -0.59913       -0.39550
H         -5.57740       -0.09287       -0.96396
C         -5.00296       -1.85932        0.15062
C         -3.93673       -2.42644        0.87492
H         -4.08254       -3.40964        1.33089
C         -2.69206       -1.82521        1.06612
C         -2.49301       -0.54152        0.50103
C         -1.65988       -2.59504        1.84077
H         -2.07769       -3.56167        2.15593
H         -1.33986       -2.06156        2.75116
C          0.23342        3.08239        0.15014
H          0.31821        4.17820        0.20524
H          1.01295        2.73264       -0.54848
C         -3.75454        4.70245       -2.37871
C         -2.89052        5.01350       -3.60942
H         -1.86877        5.30789       -3.32707
H         -3.32932        5.84031       -4.19082
H         -2.81469        4.13325       -4.26599
C         -5.16498        4.35501       -2.85587
H         -5.16458        3.47737       -3.52000
H         -5.58723        5.19994       -3.42105
H         -5.84116        4.14832       -2.01238
C         -3.84052        5.94621       -1.48221
H         -4.45782        5.74508       -0.59310
H         -4.29227        6.78810       -2.03117
H         -2.84778        6.26955       -1.13497
C         -6.31066       -2.63770       -0.00056
C         -6.92227       -2.88301        1.38635
H         -6.24410       -3.45698        2.03537
H         -7.86342       -3.44971        1.30032
H         -7.14038       -1.92954        1.89134
C         -7.32824       -1.87549       -0.84942
H         -7.59373       -0.90856       -0.39578
H         -8.25391       -2.46375       -0.94274
H         -6.94937       -1.68591       -1.86533
C         -6.02619       -3.98405       -0.68247
H         -5.57465       -3.83205       -1.67494
H         -6.95857       -4.55677       -0.81244
H         -5.33548       -4.60460       -0.09213
C          0.90971       -4.16287        1.65700
H          0.66948       -5.07540        1.08402
C          2.39050       -3.84316        1.46348
H          2.64105       -3.61924        0.41592
H          3.00663       -4.69811        1.78442
H          2.67994       -2.97283        2.07003
C          0.56795       -4.41910        3.11976
H          0.73264       -3.52033        3.73066
H          1.21864       -5.21819        3.50943
H         -0.47240       -4.74765        3.25509
C         -0.68243       -3.60030       -0.75090
H         -1.21202       -2.77544       -1.25805
C          0.53413       -3.98467       -1.58465
H          1.25841       -3.16350       -1.67050
H          0.22217       -4.24951       -2.60573
H          1.05165       -4.86006       -1.16194
C         -1.63977       -4.77071       -0.56703
H         -1.17976       -5.58850        0.01115
H         -1.90961       -5.18384       -1.55208
H         -2.57226       -4.47179       -0.07061
C          2.25304        3.09356        2.25044
H          2.88050        2.79806        1.38950
C          2.85820        2.44186        3.49142
H          2.38891        2.81782        4.41159
H          3.93277        2.67479        3.54400
H          2.74920        1.34969        3.47955
C          2.25778        4.61396        2.35142
H          1.82591        5.10478        1.46741
H          3.29418        4.97316        2.45391
H          1.70476        4.95858        3.23790
C         -0.75799        2.79490        2.89346
H         -1.55165        2.12250        2.52169
C         -0.46964        2.42155        4.34443
H         -0.06830        1.40148        4.43561
H         -1.40082        2.47631        4.92988
H          0.24613        3.11897        4.80527
C         -1.24845        4.23077        2.74668
H         -0.49417        4.96302        3.06906
H         -2.13755        4.37520        3.38141
H         -1.54707        4.46405        1.71484
C          3.21816        0.71310       -0.60491
C          4.69646        0.79720       -0.92527
C          5.64408        0.44613        0.05657
C          5.16553       -0.06604        1.32399
C          3.84014       -0.27088        1.52871
N          2.84985        0.00226        0.62155
H          5.87916       -0.34211        2.10144
H          3.49460       -0.71104        2.46788
C          0.06996       -0.21884       -2.18556
C          0.43397       -0.80145       -3.36342
C          1.74215       -1.42531       -3.45533
C          2.70934       -1.06491       -2.48442
C          2.33273        0.18780       -1.73205
N          0.98502        0.04295       -1.18941
H         -0.97708        0.00991       -1.96543
H         -0.31850       -0.99457       -4.13010
H          2.27503        0.98509       -2.50472
H          2.88986        1.76970       -0.48132
C          2.02662       -2.47476       -4.34132
H          1.28956       -2.74601       -5.10233
C          3.20815       -3.19904       -4.22010
H          3.41631       -4.01978       -4.91121
C          3.86772       -1.82566       -2.34124
H          4.59796       -1.57339       -1.57158
C          4.11483       -2.89660       -3.20275
H          5.03178       -3.47971       -3.09153
C          5.12840        1.28163       -2.15777
H          4.39603        1.55635       -2.92092
C          7.43020        1.05718       -1.47659
H          8.49773        1.15338       -1.68934
C          7.00913        0.57813       -0.24014
H          7.74348        0.29600        0.51919
C          6.48851        1.41357       -2.44028
H          6.80840        1.79165       -3.41373
127
IqAnti-1
Zr        -0.77294        0.35265        0.88694
Cl        -0.73110        1.04458        3.28568
P         -0.60724        2.89073       -0.07496
P         -0.44269       -2.19552        1.81608
N          1.43589        0.22517        0.50174
C          2.20285       -0.91519        0.20062
C          1.89548       -2.30225        0.19558
C          2.92053       -3.18578       -0.15520
H          2.66788       -4.24969       -0.14537
C          4.22810       -2.81715       -0.51677
C          4.51900       -1.46002       -0.51258
H          5.51140       -1.09013       -0.77317
C          3.52806       -0.54233       -0.15972
C          3.59087        0.88786       -0.07017
C          4.63556        1.77819       -0.33490
H          5.59420        1.38263       -0.67264
C          4.43779        3.14327       -0.17129
C          3.16993        3.55813        0.28162
H          2.99377        4.62600        0.43811
C          2.10704        2.69929        0.55971
C          2.30981        1.31212        0.35667
C          0.82211        3.30415        1.03268
H          0.92192        4.39836        1.10460
H          0.55308        2.93422        2.03613
C          0.57256       -2.95869        0.49600
H          0.75262       -4.01772        0.73446
H         -0.07126       -2.95590       -0.39823
C          5.24676       -3.89749       -0.88188
C          4.73506       -4.69327       -2.09144
H          3.77255       -5.18262       -1.88033
H          5.45604       -5.47798       -2.37255
H          4.59017       -4.03251       -2.95996
C          6.60555       -3.29552       -1.24074
H          6.53483       -2.62046       -2.10723
H          7.31468       -4.09672       -1.49971
H          7.03454       -2.72984       -0.39972
C          5.43676       -4.84428        0.31212
H          5.80042       -4.29381        1.19333
H          6.17003       -5.63088        0.07104
H          4.49556       -5.34009        0.59312
C          5.51311        4.19046       -0.46488
C          5.81782        4.98778        0.81151
H          4.92447        5.50344        1.19407
H          6.58760        5.75195        0.61634
H          6.18641        4.32348        1.60803
C          6.81200        3.54877       -0.95308
H          7.23856        2.87006       -0.19895
H          7.56053        4.32881       -1.16086
H          6.65984        2.97768       -1.88167
C          5.00604        5.14442       -1.55677
H          4.78432        4.59393       -2.48414
H          5.76425        5.91103       -1.78457
H          4.08651        5.66475       -1.24930
C         -1.80892        4.25417        0.33502
H         -1.21266        5.18048        0.24505
C         -2.98773        4.33912       -0.62802
H         -2.67574        4.53785       -1.66267
H         -3.65221        5.16311       -0.32241
H         -3.58334        3.41502       -0.62090
C         -2.28700        4.11923        1.77664
H         -2.91648        3.22608        1.89755
H         -2.89277        4.99855        2.04775
H         -1.46158        4.04203        2.49777
C          0.07050        3.23973       -1.77283
H          1.01653        2.66877       -1.74239
C         -0.79838        2.64197       -2.87552
H         -0.28654        2.73179       -3.84689
H         -1.76855        3.15201       -2.96720
H         -0.99597        1.57413       -2.70195
C          0.41521        4.70258       -2.01755
H         -0.48393        5.33609       -2.06426
H          0.94168        4.80872       -2.97962
H          1.08045        5.10317       -1.23871
C         -1.87013       -3.39499        1.92256
H         -2.12950       -3.49370        0.85276
C         -3.07079       -2.77650        2.63041
H         -2.87898       -2.61422        3.70090
H         -3.94499       -3.44174        2.54590
H         -3.34062       -1.80521        2.19046
C         -1.53795       -4.78513        2.45125
H         -0.69814       -5.25005        1.91493
H         -2.41043       -5.44725        2.32886
H         -1.28973       -4.76509        3.52234
C          0.61046       -2.29605        3.35235
H          1.22442       -1.38339        3.25166
C         -0.22749       -2.14976        4.61845
H         -0.89795       -1.28073        4.56471
H          0.43687       -2.00063        5.48408
H         -0.82538       -3.05217        4.81725
C          1.55523       -3.49111        3.42000
H          1.01694       -4.44721        3.48978
H          2.18217       -3.40298        4.32213
H          2.23277       -3.53244        2.55589
C         -3.55131        0.80081       -0.60517
C         -5.13869        0.96169        1.63495
C         -3.79217        0.77286        1.71460
N         -2.96806        0.69863        0.61382
H         -5.72682        1.01976        2.55305
H         -3.28665        0.68885        2.67968
C         -0.14876       -0.86714       -2.00569
C         -0.24906       -1.75071       -3.03844
C         -2.17365       -1.57825       -1.07547
N         -1.07217       -0.78695       -0.99393
H          0.70724       -0.19603       -1.91611
H          0.53359       -1.77863       -3.79851
H         -2.91482       -1.48776       -0.28322
H         -2.89178        0.79756       -1.47248
C         -4.93750        1.02568       -0.78876
C         -5.51479        1.17458       -2.07248
C         -5.77935        1.10128        0.36037
C         -6.87409        1.38549       -2.20797
H         -4.87034        1.11194       -2.95324
C         -7.15764        1.31427        0.19424
C         -7.70261        1.45529       -1.07383
H         -7.30959        1.49597       -3.20404
H         -7.79588        1.37048        1.08004
H         -8.77553        1.62153       -1.19284
C         -1.35202       -2.66561       -3.10625
C         -1.50263       -3.63843       -4.10840
C         -2.33877       -2.56365       -2.08024
C         -2.59628       -4.49292       -4.10582
H         -0.74338       -3.71464       -4.89106
C         -3.44942       -3.43966       -2.10149
C         -3.57151       -4.38958       -3.09880
H         -2.70143       -5.24666       -4.88934
H         -4.21034       -3.34991       -1.32158
H         -4.43285       -5.06171       -3.10720
127
IqAnti-2
Zr         0.62305       -0.27731        0.99939
Cl         0.51448       -0.93125        3.39814
P          0.25016       -2.85675        0.15980
P          0.26911        2.28407        1.86458
N         -1.56058       -0.05482        0.43986
C         -2.21540        1.11468        0.00586
C         -1.80579        2.47311       -0.04528
C         -2.72380        3.40627       -0.53436
H         -2.39083        4.44737       -0.56217
C         -4.02197        3.10932       -0.98460
C         -4.41786        1.78011       -0.92105
H         -5.41431        1.46925       -1.23672
C         -3.53275        0.81645       -0.43489
C         -3.71694       -0.59343       -0.25010
C         -4.81735       -1.40985       -0.52586
H         -5.71117       -0.96099       -0.96051
C         -4.75583       -2.76875       -0.24853
C         -3.56174       -3.25080        0.32125
H         -3.48943       -4.31494        0.56197
C         -2.44626       -2.46615        0.61302
C         -2.50890       -1.08437        0.30173
C         -1.24950       -3.15477        1.19507
H         -1.44219       -4.23394        1.29513
H         -1.00916       -2.76786        2.19947
C         -0.47248        3.03310        0.36701
H         -0.56786        4.12085        0.50110
H          0.28141        2.86781       -0.42035
C         -4.92133        4.23403       -1.49877
C         -4.25222        4.91113       -2.70348
H         -3.27333        5.33853       -2.44001
H         -4.88331        5.72918       -3.08657
H         -4.09237        4.18918       -3.51892
C         -6.28850        3.70986       -1.93850
H         -6.19968        2.97482       -2.75296
H         -6.90723        4.54188       -2.30810
H         -6.83080        3.23598       -1.10613
C         -5.13451        5.26685       -0.38234
H         -5.61003        4.80224        0.49507
H         -5.78296        6.08628       -0.73202
H         -4.18417        5.71219       -0.05181
C         -5.89891       -3.74112       -0.54223
C         -5.41519       -4.79766       -1.54673
H         -5.09875       -4.32425       -2.48901
H         -6.22067       -5.51413       -1.77550
H         -4.55988       -5.36915       -1.15576
C         -6.33592       -4.43072        0.75804
H         -5.51382       -5.00198        1.21433
H         -7.16297       -5.13257        0.56432
H         -6.67878       -3.69070        1.49719
C         -7.11136       -3.02678       -1.13981
H         -7.51208       -2.26429       -0.45463
H         -7.91441       -3.75349       -1.33643
H         -6.86578       -2.53624       -2.09399
C          1.42260       -4.19858        0.68244
H          0.89626       -5.13718        0.43184
C          2.74058       -4.14528       -0.08177
H          3.28058       -3.20969        0.12369
H          2.60667       -4.23612       -1.16815
H          3.38678       -4.97667        0.24081
C          1.66364       -4.16274        2.18762
H          2.16016       -3.22924        2.48713
H          2.32045       -5.00080        2.46908
H          0.73719       -4.25288        2.77164
C         -0.33272       -3.23134       -1.56389
H         -1.24385       -2.60834       -1.61645
C          0.63101       -2.73813       -2.63756
H          0.90866       -1.68475       -2.49063
H          0.15341       -2.81648       -3.62695
H          1.55454       -3.33411       -2.67528
C         -0.73960       -4.68514       -1.76376
H          0.12974       -5.36053       -1.73548
H         -1.21504       -4.80572       -2.75010
H         -1.46641       -5.02148       -1.00975
C          1.80296        3.31305        2.08620
H          2.19691        3.31712        1.05283
C          2.83423        2.61766        2.96972
H          3.76761        3.20234        2.98602
H          3.07945        1.61288        2.59708
H          2.48746        2.51621        4.00828
C          1.55671        4.75761        2.50511
H          0.83157        5.26841        1.85524
H          2.50014        5.32430        2.45578
H          1.19074        4.81935        3.54037
C         -0.95835        2.55264        3.23434
H         -1.64964        1.70803        3.06028
C         -0.31950        2.35573        4.60515
H          0.24230        1.41289        4.65996
H         -1.10507        2.32292        5.37625
H          0.35448        3.18745        4.86083
C         -1.76320        3.84471        3.14675
H         -1.13486        4.73682        3.28074
H         -2.51833        3.85316        3.94923
H         -2.30155        3.93347        2.19278
C          2.77994        0.86860       -0.84071
C          1.10664        1.10396       -3.14641
C          0.59846        0.77915       -1.93044
N          1.32291        0.68407       -0.77063
H          0.44615        1.14323       -4.01358
H         -0.46823        0.55749       -1.82623
C          3.58322       -0.83779        1.97309
C          4.93907       -0.85389        1.89218
C          3.30611       -0.55034       -0.42917
N          2.72548       -0.72260        0.91189
H          3.09104       -0.90525        2.94771
H          5.53231       -0.93462        2.80418
H          2.79320       -1.23113       -1.13151
H          3.10324        1.52558       -0.01361
C          3.30460        1.46090       -2.11980
C          4.60078        1.97132       -2.16952
C          2.49482        1.49650       -3.27335
C          5.13205        2.46216       -3.36245
H          5.21449        1.96339       -1.26483
C          3.04095        1.98572       -4.46972
C          4.35089        2.45330       -4.51743
H          6.15525        2.84309       -3.38842
H          2.41508        2.01118       -5.36587
H          4.75999        2.82906       -5.45868
C          5.59109       -0.87846        0.60071
C          6.97529       -1.05398        0.44762
C          4.78118       -0.81241       -0.55127
C          7.54124       -1.18907       -0.81630
H          7.60479       -1.10159        1.34030
C          5.35393       -0.99492       -1.80940
C          6.72973       -1.17597       -1.95054
H          8.62126       -1.32337       -0.91677
H          4.71580       -0.97454       -2.69674
H          7.16487       -1.30090       -2.94442

115
Syn-1T
Zr         1.30936        0.00870       -0.33872
Cl         1.65559        0.23776       -2.82460
P          1.34996        2.71869       -0.00850
P          1.26926       -2.66529       -0.66441
N         -0.89366        0.05389       -0.34817
C         -1.75598       -1.01404       -0.08772
C         -1.50399       -2.38941        0.16882
C         -2.62097       -3.21610        0.31787
H         -2.42275       -4.27654        0.49799
C         -3.96191       -2.78801        0.28525
C         -4.18917       -1.42940        0.10818
H         -5.20034       -1.02074        0.09341
C         -3.10588       -0.56640       -0.07237
C         -3.06534        0.85367       -0.29124
C         -4.08139        1.81400       -0.31314
H         -5.11071        1.50007       -0.13499
C         -3.76535        3.14581       -0.55064
C         -2.41381        3.45375       -0.80886
H         -2.15227        4.48796       -1.05022
C         -1.37202        2.52570       -0.81625
C         -1.70122        1.18292       -0.49482
C         -0.01301        3.01350       -1.23676
H         -0.07105        4.08605       -1.48440
H          0.31057        2.48311       -2.14884
C         -0.17278       -3.05618        0.42212
H         -0.33040       -4.14547        0.43108
H          0.18040       -2.79436        1.43417
C         -5.08412       -3.81454        0.44904
C         -4.94391       -4.52160        1.80499
H         -3.98265       -5.04946        1.89315
H         -5.74681       -5.26447        1.94013
H         -5.00356       -3.79645        2.63112
C         -6.46456       -3.16004        0.38959
H         -6.60056       -2.42294        1.19570
H         -7.24769       -3.92554        0.50243
H         -6.63149       -2.65127       -0.57197
C         -4.99141       -4.84973       -0.68140
H         -5.09004       -4.36389       -1.66424
H         -5.79133       -5.60208       -0.58673
H         -4.02818       -5.38149       -0.66782
C         -4.80603        4.26703       -0.55679
C         -4.83032        4.94203       -1.93581
H         -3.85391        5.37789       -2.19456
H         -5.57559        5.75377       -1.95705
H         -5.08980        4.21582       -2.72122
C         -6.20938        3.74097       -0.25490
H         -6.54026        3.01048       -1.00866
H         -6.93049        4.57281       -0.25835
H         -6.25902        3.26000        0.73387
C         -4.43880        5.30412        0.51495
H         -4.42128        4.84254        1.51441
H         -5.17250        6.12654        0.52852
H         -3.44650        5.74357        0.33295
C          2.65249        3.89598       -0.63178
H          2.11450        4.85153       -0.76789
C          3.79050        4.11650        0.35688
H          3.44219        4.50892        1.32231
H          4.50292        4.84741       -0.05846
H          4.34393        3.18533        0.54450
C          3.18078        3.43426       -1.98510
H          3.70219        2.47078       -1.89470
H          3.89591        4.17566       -2.37631
H          2.38585        3.30292       -2.73141
C          0.63973        3.45610        1.54737
H         -0.34747        2.95806        1.57363
C          1.40475        3.03064        2.79642
H          0.85573        3.33890        3.70048
H          2.40455        3.48719        2.84838
H          1.52449        1.93861        2.83667
C          0.39989        4.95831        1.48005
H          1.34332        5.52559        1.45433
H         -0.15844        5.29200        2.36953
H         -0.19418        5.23962        0.59816
C          2.54888       -3.81626        0.06068
H          2.43269       -3.60226        1.13861
C          3.96773       -3.42330       -0.33682
H          4.14239       -3.55250       -1.41514
H          4.69806       -4.05479        0.19447
H          4.18355       -2.37532       -0.08928
C          2.29308       -5.30399       -0.14853
H          1.27763       -5.60564        0.14583
H          2.99983       -5.89189        0.45949
H          2.44461       -5.59691       -1.19795
C          0.76043       -3.23465       -2.36495
H          0.17570       -2.35736       -2.69542
C          1.96832       -3.34314       -3.28917
H          2.58535       -2.43351       -3.24906
H          1.63176       -3.46468       -4.33086
H          2.59621       -4.21402       -3.04372
C         -0.14776       -4.45631       -2.43209
H          0.35337       -5.37522       -2.09657
H         -0.46086       -4.61728       -3.47668
H         -1.06242       -4.31946       -1.83782
C          4.49236       -0.00447       -1.03952
C          5.85905        0.16805       -0.91413
C          6.39754        0.58456        0.30919
C          5.50316        0.83268        1.35303
C          4.14410        0.66035        1.14591
N          3.61494        0.22569       -0.02720
H          7.47283        0.71833        0.43969
H          6.49757       -0.03070       -1.77700
H          5.84991        1.17889        2.32883
H          3.43036        0.89428        1.93796
C          0.03955       -0.25971        2.57838
C         -0.16171       -0.71520        3.86417
C          0.83007       -1.46937        4.51213
C          2.00336       -1.72777        3.78882
C          2.13816       -1.25587        2.49859
N          1.17761       -0.51819        1.85434
H          0.69337       -1.83882        5.52921
H         -0.72671        0.32636        2.06863
H         -1.10455       -0.47517        4.35955
H          2.81932       -2.31039        4.22240
H          3.03625       -1.47799        1.91992
H          4.04800       -0.32557       -1.98438

