21
1
C          2.92941        1.20472       -0.18777
C          1.59091        1.20188        0.20107
C          0.90166        0.00011        0.40326
C          1.59089       -1.20178        0.20168
C          2.92939       -1.20484       -0.18717
C          3.60366       -0.00011       -0.38365
H          3.45033        2.15326       -0.33435
H          1.06879        2.15024        0.35870
H          1.06876       -2.15005        0.35978
H          3.45030       -2.15345       -0.33326
H          4.65302       -0.00019       -0.68464
C         -0.55239        0.00021        0.78226
H         -0.78907       -0.87629        1.40364
H         -0.78907        0.87707        1.40313
C         -1.46437       -0.00015       -0.43599
H         -1.27185        0.87033       -1.08464
H         -1.27183       -0.87101       -1.08414
C         -2.92005       -0.00006       -0.07292
O         -3.37120        0.00028        1.04924
O         -3.70065       -0.00042       -1.17968
H         -4.61644       -0.00033       -0.85336
24
1a
C          1.88158       -0.83215        0.74793
H          1.80711       -1.91560        0.56158
H          1.78644       -0.72451        1.84045
C          0.73142       -0.11972        0.06662
H          0.76473        0.96852        0.24369
H          0.78386       -0.21846       -1.03075
C         -0.61435       -0.61457        0.50753
O         -0.82050       -1.48812        1.31760
O         -1.61095        0.05053       -0.12596
C          3.24358       -0.31765        0.29084
H          3.30489        0.76696        0.48223
H          3.33029       -0.43809       -0.80205
C          4.38577       -1.01810        0.97154
C          6.46614       -2.37698        2.29263
C          4.95173       -2.17392        0.42092
C          4.87962       -0.55749        2.19794
C          5.91023       -1.22784        2.85406
C          5.98278       -2.84849        1.07262
H          4.57837       -2.54743       -0.53712
H          4.44912        0.34483        2.64216
H          6.28391       -0.84906        3.80773
H          6.41347       -3.74590        0.62344
H          7.27565       -2.90214        2.80318
H         -2.43721       -0.33041        0.21629
31
2
C          1.19915       -0.64009        0.36502
O          1.20616       -1.71163        0.90007
O          0.02473        0.05037        0.06255
C         -1.16873       -0.63755       -0.15854
O         -1.20676       -1.76832       -0.55161
C         -2.34965        0.28112        0.10832
C         -3.63280       -0.48452       -0.19029
H         -4.50732        0.15562       -0.00728
H         -3.66482       -0.82024       -1.23523
H         -3.72197       -1.37810        0.44142
C         -2.31099        0.71456        1.57757
H         -1.40203        1.28689        1.80688
H         -3.17871        1.35199        1.80109
H         -2.34973       -0.15068        2.25497
C         -2.23882        1.51330       -0.79678
H         -2.22777        1.23322       -1.86028
H         -3.10504        2.17149       -0.63594
H         -1.32929        2.09160       -0.58623
C          2.40484        0.19865       -0.02537
C          3.66704       -0.55800        0.36983
H          4.55850        0.02604        0.10102
H          3.69587       -0.75202        1.45017
H          3.72658       -1.53002       -0.13719
C          2.36888        0.43059       -1.53978
H          2.37505       -0.51903       -2.09404
H          1.47708        0.99620       -1.84180
H          3.25475        1.00348       -1.85004
C          2.33723        1.54479        0.70466
H          2.32557        1.41202        1.79637
H          3.22142        2.14844        0.45319
H          1.44388        2.11671        0.42038
35
3
C          5.04072        1.32982        0.43878
C          3.83747        0.81696        0.92071
C          3.22691       -0.28340        0.30743
C          3.85408       -0.85600       -0.80573
C          5.05692       -0.34699       -1.29171
C          5.65439        0.74939       -0.67069
H          5.50391        2.18501        0.93538
H          3.36358        1.27319        1.79484
H          3.39285       -1.71969       -1.29362
H          5.53294       -0.81184       -2.15759
H          6.59850        1.14751       -1.04730
C          1.90752       -0.80911        0.79822
H          1.83932       -1.89464        0.63424
H          1.81434       -0.66466        1.88505
C          0.73043       -0.13531        0.10712
H          0.73093        0.95504        0.26747
H          0.78940       -0.24942       -0.98883
C         -0.59344       -0.68013        0.54573
O         -0.78003       -1.59385        1.29811
O         -1.62081        0.07671       -0.01136
C         -2.87598       -0.50699       -0.21856
O         -3.01327       -1.67667       -0.43530
C         -3.96476        0.55016       -0.17297
C         -5.29218       -0.11127       -0.52368
H         -6.10366        0.62926       -0.49106
H         -5.26773       -0.54936       -1.53041
H         -5.53466       -0.92005        0.17787
C         -4.01060        1.12177        1.24899
H         -3.06978        1.62191        1.51442
H         -4.82121        1.86065        1.32679
H         -4.20196        0.33566        1.99356
C         -3.64230        1.66717       -1.17016
H         -3.57609        1.28358       -2.19854
H         -4.43990        2.42386       -1.14889
H         -2.69435        2.16515       -0.93025
38
3a
C          1.87911       -0.89167        0.76470
H          1.83447       -1.97162        0.55172
H          1.78086       -0.81206        1.85953
C          0.71006       -0.19501        0.09850
H          0.70925        0.88946        0.29802
H          0.76584       -0.26888       -1.00148
C         -0.61979       -0.74389        0.51362
O         -0.81879       -1.67859        1.23558
O         -1.63802        0.04215       -0.02340
C         -2.90592       -0.51128       -0.23132
O         -3.07204       -1.67429       -0.46363
C         -3.97013        0.57042       -0.16902
C         -5.31840       -0.06213       -0.49224
H         -6.11175        0.69746       -0.45172
H         -5.32135       -0.50860       -1.49550
H         -5.56791       -0.85955        0.21988
C         -3.97818        1.15399        1.24843
H         -3.02213        1.63538        1.49314
H         -4.77104        1.91100        1.33459
H         -4.17334        0.37834        2.00293
C         -3.63936        1.67234       -1.18062
H         -3.60155        1.27968       -2.20706
H         -4.41763        2.44865       -1.15070
H         -2.67513        2.14842       -0.96158
C          3.22594       -0.32719        0.32158
H          3.25497        0.75446        0.53555
H          3.31698       -0.42250       -0.77346
C          4.38761       -1.00754        0.98977
C          6.50669       -2.32983        2.28507
C          4.96579       -2.15410        0.43238
C          4.88851       -0.53766        2.20956
C          5.93862       -1.19004        2.85303
C          6.01615       -2.81045        1.07140
H          4.58682       -2.53468       -0.52065
H          4.44862        0.35770        2.65866
H          6.31770       -0.80439        3.80177
H          6.45628       -3.70077        0.61741
H          7.33134       -2.84084        2.78562
16
4
C          2.96151       -0.33399        0.00000
H          3.99470        0.01495        0.00000
H          2.81576       -1.41690        0.00000
C          1.93944        0.53266        0.00000
H          2.17095        1.60419        0.00000
C          0.50997        0.21867        0.00000
C         -2.26282       -0.28813        0.00000
C         -0.42066        1.27065        0.00000
C          0.01598       -1.09798        0.00000
C         -1.35098       -1.34691        0.00000
C         -1.79106        1.02310        0.00000
H         -0.05358        2.30052        0.00000
H          0.71417       -1.93763        0.00000
H         -1.71253       -2.37728        0.00000
H         -2.49397        1.85858        0.00000
H         -3.33604       -0.48768        0.00000
19
4a
C          0.29489        0.98718       -0.19388
C          1.60392        1.44496       -0.06179
C          2.65084        0.53856        0.10787
C          2.37655       -0.82756        0.14478
C          1.06479       -1.28159        0.01229
C          0.00662       -0.38326       -0.16259
H         -0.52406        1.70060       -0.32083
H          1.80859        2.51741       -0.08932
H          3.67673        0.89660        0.21396
H          3.18797       -1.54561        0.28140
H          0.85561       -2.35455        0.04491
C         -1.41194       -0.87384       -0.33170
H         -1.44666       -1.94474       -0.07000
H         -1.70436       -0.81527       -1.39421
C         -2.40922       -0.12361        0.49370
H         -2.22493       -0.12120        1.57539
C         -3.46664        0.53191        0.01166
H         -3.68028        0.56051       -1.06135
H         -4.16380        1.05953        0.66540
19
4b
C          0.97015       -1.27970       -0.00004
C          2.34438       -1.05567       -0.00004
C          2.84014        0.24678        0.00001
C          1.94520        1.31963        0.00004
C          0.57395        1.09438        0.00004
C          0.05459       -0.21343       -0.00001
H          0.58668       -2.30363       -0.00008
H          3.03210       -1.90386       -0.00007
H          3.91654        0.42812        0.00001
H          2.32309        2.34425        0.00008
H         -0.10702        1.94808        0.00007
C         -1.37707       -0.50891       -0.00001
H         -1.62662       -1.57767       -0.00005
C         -2.39364        0.36991        0.00002
H         -4.35634        0.40789        0.87838
H         -2.17326        1.44420        0.00005
C         -3.83228       -0.00151        0.00001
H         -3.97456       -1.09055       -0.00003
H         -4.35634        0.40794       -0.87834
19
5
C          1.13020        0.00663       -0.34107
H          2.03831        0.09054        0.26897
C          1.28082       -0.07623       -1.67493
H          0.41141       -0.14255       -2.33644
C         -0.11936       -0.00764        0.41294
C         -2.47571       -0.01963        1.95718
C         -1.38194       -0.12252       -0.19709
C         -0.07028        0.09909        1.81325
C         -1.23328        0.09398        2.57827
C         -2.54287       -0.12762        0.56569
H         -1.45461       -0.20896       -1.28304
H          0.90303        0.18935        2.30270
H         -1.16885        0.17931        3.66468
H         -3.51267       -0.21724        0.07238
H         -3.39047       -0.02473        2.55264
C          2.60193       -0.08441       -2.33393
H          2.73329       -0.93892       -3.01060
H          3.42850       -0.06956       -1.61290
Cl         2.82252        1.38112       -3.39870
34
6
C         -1.11116        0.57257        1.97792
H         -0.65474       -0.34205        2.37477
C         -0.34081        1.36235        1.21068
H         -0.72290        2.31205        0.82066
C         -2.49974        0.79756        2.37019
C         -5.16955        1.15167        3.20049
C         -3.10538       -0.09642        3.26923
C         -3.26890        1.87361        1.89115
C         -4.58472        2.04774        2.30196
C         -4.42346        0.07759        3.68227
H         -2.52123       -0.93829        3.64962
H         -2.83121        2.57924        1.18189
H         -5.16434        2.88887        1.91621
H         -4.87043       -0.62981        4.38351
H         -6.20415        1.29098        3.51952
C          1.06989        1.03255        0.87494
H          1.31561       -0.00113        1.15263
H          1.28551        1.18496       -0.19037
O          1.99005        1.93531        1.54496
C          2.28539        1.60167        2.82652
O          1.88669        0.59295        3.36403
C          3.16097        2.66701        3.47531
C          3.53896        2.19941        4.87537
H          4.10103        1.25631        4.84493
H          2.64836        2.02643        5.49354
H          4.16357        2.95575        5.37214
C          4.41635        2.88813        2.62760
H          5.00839        1.96562        2.53677
H          5.05785        3.64873        3.09674
H          4.16450        3.23036        1.61562
C          2.35143        3.96657        3.54922
H          2.08033        4.32769        2.54836
H          2.94083        4.74990        4.04824
H          1.42392        3.82938        4.12456
17 
PivOH
O          1.59667       -0.99916        0.00015
C          0.93710        0.18738       -0.00007
O          1.51914        1.24764       -0.00030
C         -0.57099       -0.01001        0.00000
C         -1.24160        1.35784       -0.00022
H         -2.33508        1.24433       -0.00017
H         -0.95610        1.94397        0.88331
H         -0.95613        1.94367       -0.88396
C         -0.96660       -0.79989       -1.25203
H         -0.49754       -1.79230       -1.26874
H         -2.05753       -0.93705       -1.27862
H         -0.67608       -0.27014       -2.17096
C         -0.96655       -0.79946        1.25233
H         -0.67598       -0.26940        2.17106
H         -2.05748       -0.93660        1.27902
H         -0.49750       -1.79187        1.26936
H          2.54123       -0.76984        0.00008
16
PivO
O          1.60060       -0.99949        0.00016
C          1.00616        0.10726       -0.00003
O          1.47523        1.26952       -0.00024
C         -0.57908       -0.00864        0.00001
C         -1.23191        1.36453       -0.00022
H         -2.33827        1.30008       -0.00020
H         -0.91525        1.94496        0.87893
H         -0.91527        1.94466       -0.87958
C         -0.99245       -0.79615       -1.23935
H         -0.43595       -1.74482       -1.26609
H         -2.07830       -1.01395       -1.26007
H         -0.74783       -0.24255       -2.16171
C         -0.99241       -0.79572        1.23966
H         -0.74777       -0.24179        2.16182
H         -2.07827       -1.01351        1.26049
H         -0.43592       -1.74438        1.26672
67
DPEphos
C          1.31971        1.34924       -1.92821
C          2.41998        3.43528       -0.40698
C          2.46898        1.13930       -1.15850
C          0.71745        2.61728       -1.91507
C          1.26810        3.65511       -1.16797
C          3.01469        2.17551       -0.39754
H          2.93015        0.14872       -1.14247
H         -0.19157        2.79045       -2.49916
H          0.79393        4.63945       -1.17119
H          3.90446        1.99208        0.20816
H          2.84743        4.24757        0.18463
P          0.63080       -0.07706       -2.88675
C         -1.07647       -0.11692       -2.16821
C         -3.60181       -0.35780       -0.94872
C         -2.20250        0.51956       -2.70551
C         -1.24944       -0.86011       -0.98686
C         -2.49971       -0.99267       -0.38308
C         -3.45626        0.40436       -2.10677
H         -2.09464        1.11076       -3.61804
H         -2.59898       -1.57418        0.53471
H         -4.31750        0.91029       -2.54654
H         -4.57777       -0.45171       -0.46798
C          0.32350        0.66757       -4.54400
C          0.00042        1.54666       -7.20267
C          1.04239        1.76922       -5.02958
C         -0.54223       -0.00082       -5.42770
C         -0.71097        0.43960       -6.73705
C          0.88118        2.20301       -6.34590
H          1.74007        2.29659       -4.37518
H         -1.09762       -0.87659       -5.07932
H         -1.39880       -0.08912       -7.40050
H          1.44999        3.06518       -6.70097
H         -0.12794        1.89068       -8.23076
O         -0.10003       -1.37208       -0.42323
C         -0.17787       -2.46172        0.42633
C         -0.18223       -4.64659        2.12869
C          0.42582       -2.33171        1.68705
C         -0.77767       -3.64898        0.01455
C         -0.77882       -4.74633        0.87232
C          0.41465       -3.45123        2.52840
H         -1.23529       -3.70021       -0.97532
H         -1.24340       -5.68116        0.55376
H          0.86606       -3.38156        3.52059
H         -0.18466       -5.50215        2.80644
P          1.20378       -0.68977        2.05576
C         -0.34296        0.32066        2.11456
C         -2.68831        1.85595        2.00510
C         -1.49010       -0.07982        2.81697
C         -0.38968        1.49598        1.35634
C         -1.55811        2.25598        1.29523
C         -2.65122        0.68894        2.77116
H         -1.47254       -1.00621        3.39958
H          0.49453        1.80580        0.79450
H         -1.58311        3.16149        0.68447
H         -3.53637        0.37001        3.32655
H         -3.60435        2.44870        1.95675
C          1.66477       -0.88670        3.82945
C          2.62897       -1.14953        6.46263
C          2.75033       -1.73130        4.12171
C          1.09028       -0.15712        4.87901
C          1.57112       -0.28734        6.18262
C          3.21843       -1.87327        5.42484
H          3.23323       -2.28697        3.31197
H          0.26154        0.52548        4.67939
H          1.11004        0.29145        6.98597
H          4.05546       -2.54417        5.62964
H          3.00018       -1.25208        7.48417
2
CO
C          0.00000        0.00000        0.12578
O          0.00000        0.00000        1.26354
3
water
O         -0.01288       -0.32236        0.24287
H          0.02513       -0.29054       -0.72002
H         -0.01224        0.61290        0.47715
87
A1
Pd        -1.09977       -0.47937        0.49301
Cl        -3.07487        0.16362       -1.23842
P          0.00998        1.51018       -0.26967
O          0.61308       -0.48286       -2.48343
C         -2.40985       -1.85827        1.47080
H         -3.33465       -1.65638        0.92025
H         -2.11806       -2.90875        1.56136
P          0.20879       -2.23519       -0.34442
C         -1.95933       -0.93529        2.44952
H         -1.23807       -1.25665        3.20901
C         -2.27351        0.42878        2.32088
H         -3.16997        0.69917        1.75142
C         -1.68002        1.45876        3.17099
C         -0.38637        1.31931        3.70803
H          0.20585        0.43737        3.44491
C          0.15701        2.29804        4.53127
H          1.16785        2.17381        4.92642
C         -0.58050        3.44368        4.84132
H         -0.15340        4.21432        5.48616
C         -1.85861        3.60219        4.30695
H         -2.43728        4.50142        4.52972
C         -2.39860        2.62635        3.47369
H         -3.39777        2.75808        3.05147
C          0.35668        0.78424       -2.97815
C          0.34840        0.96066       -4.35695
H          0.58123        0.10691       -4.99474
C          0.03209        2.20883       -4.88718
H          0.01981        2.35212       -5.96898
C         -0.26987        3.26556       -4.03140
H         -0.51851        4.24771       -4.43665
C         -0.27254        3.07142       -2.65115
H         -0.53213        3.90480       -1.99581
C          0.03517        1.82327       -2.09303
C          1.85455       -0.77348       -1.97459
C          1.85884       -1.75510       -0.96958
C          3.08620       -2.16756       -0.44220
H          3.10860       -2.93350        0.33698
C          4.27576       -1.58915       -0.88494
H          5.22814       -1.91260       -0.46172
C          4.24290       -0.58486       -1.85179
H          5.17016       -0.11237       -2.18200
C          3.03299       -0.17480       -2.41071
H          2.99777        0.61101       -3.16773
C         -0.78060        3.05099        0.35560
C         -0.09088        4.00300        1.11498
H          0.95280        3.84135        1.39278
C         -0.73480        5.17124        1.52549
H         -0.18692        5.90414        2.12208
C         -2.06555        5.39846        1.18295
H         -2.56280        6.31909        1.49690
C         -2.76365        4.43684        0.45024
H         -3.81171        4.59952        0.18884
C         -2.13454        3.26228        0.04417
H         -2.68147        2.49935       -0.52440
C          1.78393        1.74055        0.17700
C          2.35059        0.90672        1.14461
H          1.73065        0.11792        1.58267
C          3.68190        1.06424        1.52783
H          4.11386        0.39807        2.27795
C          4.46105        2.05911        0.94070
H          5.50521        2.18258        1.23557
C          3.90629        2.89351       -0.03209
H          4.51473        3.67228       -0.49680
C          2.57668        2.73515       -0.41411
H          2.14845        3.39012       -1.17840
C         -0.50462       -3.23489       -1.70328
C         -1.86455       -3.09900       -2.00262
H         -2.47094       -2.36183       -1.46577
C         -2.42361       -3.85479       -3.03367
H         -3.48226       -3.73509       -3.27130
C         -1.63415       -4.73751       -3.76830
H         -2.07561       -5.32310       -4.57764
C         -0.27309       -4.86242       -3.48141
H          0.35102       -5.54383       -4.06349
C          0.29275       -4.11061       -2.45485
H          1.36109       -4.20098       -2.23592
C          0.59986       -3.44980        0.98203
C          0.43230       -4.83242        0.84074
H          0.07757       -5.24646       -0.10543
C          0.70542       -5.68859        1.90903
H          0.56282       -6.76412        1.78622
C          1.15444       -5.17849        3.12510
H          1.36587       -5.85145        3.95824
C          1.32140       -3.80070        3.27745
H          1.66374       -3.39092        4.22992
C          1.03529       -2.94493        2.21785
H          1.13432       -1.86114        2.34365
86
A2
Pd        -0.93063       -0.49591        0.68537
P          0.06360        1.50993       -0.24714
O          0.65287       -0.48502       -2.46363
C         -2.27714       -1.85051        1.69786
H         -3.17364       -1.71029        1.08273
H         -1.98551       -2.88666        1.88504
P          0.23563       -2.28451       -0.35816
C         -1.89874       -0.84145        2.60331
H         -1.20557       -1.08545        3.41661
C         -2.17802        0.51492        2.32986
H         -3.07660        0.74187        1.74188
C         -1.63981        1.60064        3.15254
C         -0.34558        1.53190        3.69860
H          0.29274        0.67435        3.46186
C          0.14022        2.55059        4.50957
H          1.15057        2.48497        4.91762
C         -0.66225        3.65727        4.79821
H         -0.28401        4.45489        5.43984
C         -1.94480        3.74086        4.25779
H         -2.57473        4.60573        4.47451
C         -2.42540        2.72855        3.43158
H         -3.43093        2.79872        3.00968
C          0.43207        0.78714       -2.96101
C          0.46985        0.97970       -4.33757
H          0.71250        0.13252       -4.98038
C          0.19401        2.24092       -4.85946
H          0.22199        2.39974       -5.93834
C         -0.11499        3.29351       -3.99980
H         -0.32676        4.28559       -4.40044
C         -0.16507        3.08490       -2.62302
H         -0.42151        3.91951       -1.96817
C          0.10390        1.82147       -2.07229
C          1.89426       -0.79852       -1.95720
C          1.88000       -1.80108       -0.97635
C          3.09743       -2.24319       -0.44712
H          3.10566       -3.02857        0.31192
C          4.29511       -1.67040       -0.87171
H          5.24101       -2.01839       -0.45512
C          4.28045       -0.64478       -1.81704
H          5.21636       -0.18207       -2.13505
C          3.08055       -0.20395       -2.37430
H          3.06477        0.59444       -3.11829
C         -0.80750        3.01991        0.32420
C         -0.18515        4.03637        1.05404
H          0.85872        3.93789        1.35943
C         -0.89850        5.18726        1.39408
H         -0.40434        5.97509        1.96586
C         -2.22931        5.33153        1.00977
H         -2.77880        6.23872        1.26741
C         -2.86271        4.30768        0.30214
H         -3.90767        4.41101        0.00385
C         -2.15923        3.15392       -0.03059
H         -2.65576        2.35968       -0.59787
C          1.81447        1.73463        0.24609
C          2.38033        0.86515        1.18444
H          1.77173        0.05212        1.59336
C          3.70857        1.01791        1.57842
H          4.14275        0.32802        2.30450
C          4.48121        2.04199        1.03381
H          5.52208        2.16232        1.33921
C          3.92611        2.91025        0.09156
H          4.53088        3.71044       -0.33863
C          2.60054        2.75714       -0.30547
H          2.17466        3.43536       -1.05021
C         -0.57214       -3.20156       -1.71331
C         -1.96787       -3.30794       -1.73117
H         -2.56120       -2.80422       -0.96365
C         -2.60222       -4.04694       -2.72754
H         -3.69044       -4.12625       -2.73501
C         -1.84675       -4.67602       -3.71651
H         -2.34365       -5.25101       -4.49958
C         -0.45607       -4.56513       -3.70863
H          0.13664       -5.05393       -4.48374
C          0.18293       -3.83132       -2.71152
H          1.27296       -3.74812       -2.70809
C          0.60771       -3.54162        0.92292
C          0.49181       -4.91624        0.68680
H          0.16914       -5.28151       -0.29076
C          0.78297       -5.82675        1.70379
H          0.68575       -6.89663        1.51216
C          1.19509       -5.37628        2.95614
H          1.42084       -6.09238        3.74785
C          1.31303       -4.00633        3.19917
H          1.63298       -3.64861        4.17936
C          1.01373       -3.09510        2.19061
H          1.09318       -2.01911        2.38503
102
A3
Pd        -0.77015       -0.16891        0.56392
P          0.33416        1.84026       -0.25965
O          0.92065       -0.16076       -2.47360
C         -2.02362       -1.58077        1.59380
H         -2.93472       -1.43750        0.99926
H         -1.66450       -2.60417        1.73714
P          0.51212       -1.92239       -0.33816
C         -1.61230       -0.58049        2.50362
H         -0.89751       -0.80700        3.30257
C         -1.98715        0.76048        2.25285
H         -2.92167        0.93165        1.70501
C         -1.46679        1.86667        3.06014
C         -0.17153        1.82963        3.60877
H          0.47937        0.98072        3.37717
C          0.29929        2.86609        4.40651
H          1.31214        2.81926        4.81309
C         -0.51462        3.96864        4.67722
H         -0.14589        4.78413        5.30268
C         -1.79547        4.02628        4.12906
H         -2.43477        4.89078        4.32172
C         -2.26333        2.99157        3.32315
H         -3.26688        3.04310        2.89359
C          0.69032        1.10919       -2.97186
C          0.69761        1.28608       -4.35055
H          0.91251        0.42642       -4.98697
C          0.42354        2.54405       -4.88249
H          0.42398        2.68909       -5.96416
C          0.15010        3.60825       -4.02688
H         -0.06330        4.59893       -4.43169
C          0.12984        3.41177       -2.64653
H         -0.11055        4.25373       -1.99445
C          0.39214        2.15361       -2.08674
C          2.16132       -0.46358       -1.97212
C          2.15971       -1.46171       -0.98396
C          3.38521       -1.88620       -0.46080
H          3.40408       -2.66400        0.30640
C          4.57754       -1.30383       -0.89089
H          5.52785       -1.63768       -0.47120
C          4.54979       -0.28225       -1.83945
H          5.47898        0.19404       -2.15858
C          3.34232        0.14144       -2.39363
H          3.31186        0.94105       -3.13611
C         -0.51881        3.37170        0.29551
C          0.10529        4.39254        1.01811
H          1.14710        4.29209        1.33070
C         -0.60326        5.55058        1.34468
H         -0.10811        6.33994        1.91471
C         -1.93094        5.69893        0.95056
H         -2.47702        6.61199        1.19755
C         -2.56503        4.66889        0.25251
H         -3.60988        4.77177       -0.04938
C         -1.86998        3.50515       -0.06359
H         -2.34956        2.68818       -0.61150
C          2.09202        2.09666        0.22471
C          2.66355        1.22556        1.15749
H          2.04924        0.41330        1.56071
C          3.99431        1.37394        1.54620
H          4.43022        0.67880        2.26701
C          4.76794        2.39674        1.00101
H          5.81165        2.51296        1.30034
C          4.20897        3.26797        0.06369
H          4.81376        4.06765       -0.36910
C          2.88049        3.11770       -0.32575
H          2.45080        3.79743       -1.06733
C         -0.29772       -2.85324       -1.68785
C         -1.68927       -2.76404       -1.81259
H         -2.26885       -2.11925       -1.14277
C         -2.33929       -3.47428       -2.82184
H         -3.42467       -3.39703       -2.91291
C         -1.60892       -4.25896       -3.71318
H         -2.12108       -4.80771       -4.50651
C         -0.21926       -4.33530       -3.59996
H          0.35646       -4.94149       -4.30268
C          0.43706       -3.63397       -2.59097
H          1.52661       -3.68903       -2.50558
C          0.92678       -3.18420        0.93476
C          0.85297       -4.56261        0.70419
H          0.53549       -4.93718       -0.27159
C          1.17235       -5.46413        1.72077
H          1.10377       -6.53706        1.53031
C          1.57374       -5.00159        2.97236
H          1.82088       -5.71005        3.76532
C          1.64743       -3.62830        3.21236
H          1.95204       -3.25796        4.19332
C          1.31745       -2.72793        2.20326
H          1.34672       -1.64939        2.39478
O         -3.88897       -0.54229       -0.67238
C         -3.29963        0.25220       -1.43675
O         -2.06295        0.56616       -1.38947
C         -4.14256        0.91657       -2.55792
C         -4.70788       -0.20156       -3.43484
H         -5.26878       -0.92079       -2.82187
H         -3.90102       -0.74801       -3.94852
H         -5.38168        0.20105       -4.20834
C         -5.29598        1.66778       -1.89227
H         -5.88873        0.98634       -1.26714
H         -5.96046        2.12487       -2.64327
H         -4.92547        2.47814       -1.24293
C         -3.30977        1.87020       -3.40556
H         -2.91535        2.70867       -2.81114
H         -3.91576        2.29825       -4.22154
H         -2.44414        1.35950       -3.85103
87
A4
Pd        -1.20537       -0.34073        0.42926
Cl        -4.53625       -0.85868       -0.00741
P         -0.26598        1.58712       -0.59111
O          0.37121       -0.50755       -2.73991
C         -3.78714       -1.74818        1.39261
H         -4.59540       -1.81292        2.13848
H         -3.58255       -2.76383        1.02576
P         -0.01109       -2.15792       -0.44022
C         -2.55256       -1.09368        1.92372
H         -2.01536       -1.76953        2.60277
C         -2.43946        0.30574        2.11000
H         -3.24665        0.94828        1.73850
C         -1.52107        0.93510        3.06831
C         -0.60099        0.19817        3.84339
H         -0.58612       -0.89192        3.77142
C          0.29168        0.83263        4.70130
H          0.99184        0.23200        5.28841
C          0.29670        2.22474        4.81954
H          1.00187        2.72189        5.48836
C         -0.62295        2.96817        4.07857
H         -0.64418        4.05741        4.16593
C         -1.52082        2.33457        3.22432
H         -2.23708        2.92998        2.65084
C          0.12240        0.74456       -3.27252
C          0.10895        0.86948       -4.65902
H          0.33856       -0.00979       -5.26287
C         -0.20133        2.09657       -5.23996
H         -0.21337        2.19545       -6.32688
C         -0.49467        3.19030       -4.42744
H         -0.73708        4.15701       -4.87218
C         -0.49060        3.05070       -3.04076
H         -0.74095        3.91104       -2.41582
C         -0.18393        1.82600       -2.42778
C          1.61079       -0.75663       -2.18842
C          1.62652       -1.67400       -1.12386
C          2.86455       -2.00507       -0.56270
H          2.90482       -2.71393        0.26751
C          4.04285       -1.42230       -1.03044
H          4.99717       -1.68461       -0.57088
C          3.99660       -0.50284       -2.07583
H          4.91397       -0.03495       -2.43840
C          2.77867       -0.17088       -2.66765
H          2.72852        0.55041       -3.48588
C         -1.17711        3.10453       -0.07993
C         -0.56957        4.22455        0.49798
H          0.51489        4.25348        0.62962
C         -1.34642        5.30182        0.92940
H         -0.86173        6.16604        1.38917
C         -2.73140        5.27551        0.77973
H         -3.33620        6.11854        1.11996
C         -3.34477        4.16151        0.20021
H         -4.43027        4.12987        0.08569
C         -2.57438        3.07988       -0.21581
H         -3.05762        2.19096       -0.63519
C          1.45514        1.94351       -0.04613
C          1.82391        1.49016        1.22788
H          1.09518        0.93684        1.83048
C          3.09802        1.74979        1.72819
H          3.36829        1.39599        2.72561
C          4.02119        2.45469        0.95579
H          5.02291        2.65219        1.34325
C          3.66193        2.90803       -0.31389
H          4.38169        3.46130       -0.92144
C          2.38433        2.65813       -0.81260
H          2.11106        3.01629       -1.80935
C         -0.71455       -3.24210       -1.74400
C         -2.09454       -3.19012       -1.97208
H         -2.70821       -2.49084       -1.39467
C         -2.67713       -4.00059       -2.94604
H         -3.75429       -3.95054       -3.11760
C         -1.88431       -4.85959       -3.70592
H         -2.33956       -5.48975       -4.47286
C         -0.50525       -4.90602       -3.49318
H          0.11906       -5.57215       -4.09263
C          0.07841       -4.10065       -2.51741
H          1.15966       -4.13547       -2.35384
C          0.44870       -3.31573        0.91441
C          0.28473       -4.70428        0.85937
H         -0.09119       -5.17585       -0.05168
C          0.59094       -5.49503        1.96935
H          0.45112       -6.57677        1.91478
C          1.07134       -4.91245        3.14000
H          1.30841       -5.53431        4.00545
C          1.23897       -3.52695        3.20410
H          1.60794       -3.05847        4.11973
C          0.92017       -2.73659        2.10453
H          1.02580       -1.64674        2.16053
102
A5
Pd        -0.34036        0.50084        0.20692
P          0.80713        2.37466       -0.67392
O          1.58286        0.26254       -2.74152
C         -3.03845       -0.80075        0.72830
H         -3.96160       -0.85332        1.33461
H         -2.78414       -1.82603        0.41122
P          0.75839       -1.39635       -0.59285
C         -1.89976       -0.20878        1.49923
H         -1.50318       -0.90456        2.24867
C         -1.76967        1.18746        1.70457
H         -2.48735        1.85819        1.21819
C         -0.97210        1.78512        2.78295
C         -0.17403        1.01809        3.65836
H         -0.15988       -0.07070        3.56240
C          0.60806        1.62248        4.63724
H          1.21470        0.99976        5.30021
C          0.62562        3.01266        4.77694
H          1.24575        3.48527        5.54106
C         -0.16836        3.78594        3.92898
H         -0.17472        4.87463        4.02574
C         -0.95893        3.18281        2.95500
H         -1.57472        3.80148        2.29549
C          1.52387        1.53300       -3.28363
C          1.74243        1.67287       -4.65163
H          2.00272        0.78612       -5.23172
C          1.61449        2.92549       -5.24635
H          1.78387        3.03749       -6.31877
C          1.26562        4.02759       -4.46743
H          1.16137        5.01316       -4.92449
C          1.03727        3.87314       -3.10143
H          0.74844        4.74162       -2.50491
C          1.16126        2.62346       -2.47539
C          2.71831       -0.14038       -2.07412
C          2.50962       -1.10623       -1.07297
C          3.63026       -1.61038       -0.40498
H          3.49679       -2.36424        0.37420
C          4.91150       -1.14399       -0.70235
H          5.77239       -1.54283       -0.16340
C          5.08630       -0.16450       -1.67744
H          6.08470        0.21536       -1.90273
C          3.98933        0.33763       -2.37713
H          4.11400        1.10336       -3.14540
C         -0.09869        3.92793       -0.27888
C          0.46990        5.01693        0.39032
H          1.52536        4.99521        0.67361
C         -0.31134        6.12765        0.71599
H          0.14043        6.96773        1.24841
C         -1.65982        6.16530        0.36753
H         -2.26838        7.03502        0.62370
C         -2.23316        5.08200       -0.30425
H         -3.29060        5.10242       -0.57612
C         -1.46206        3.96571       -0.61442
H         -1.92017        3.10127       -1.10856
C          2.45635        2.63548        0.09948
C          2.61083        2.19648        1.42241
H          1.76569        1.72009        1.93123
C          3.82286        2.37056        2.08648
H          3.92534        2.03083        3.11951
C          4.89866        2.97137        1.43204
H          5.85227        3.09973        1.94849
C          4.75373        3.40725        0.11499
H          5.59337        3.87821       -0.40121
C          3.53805        3.24500       -0.54848
H          3.43439        3.58963       -1.58117
C          0.02803       -2.24563       -2.04732
C         -1.15997       -1.71702       -2.56744
H         -1.59422       -0.82437       -2.10429
C         -1.75936       -2.29677       -3.68543
H         -2.67851       -1.86351       -4.08645
C         -1.17176       -3.40657       -4.29252
H         -1.63696       -3.86130       -5.16984
C          0.02244       -3.92772       -3.78991
H          0.49057       -4.78756       -4.27415
C          0.62491       -3.34683       -2.67536
H          1.56795       -3.74837       -2.29263
C          0.88057       -2.67337        0.72308
C          0.40144       -3.98322        0.60513
H         -0.00269       -4.33492       -0.34678
C          0.42268       -4.84583        1.70361
H          0.03925       -5.86285        1.59644
C          0.92778       -4.41653        2.92838
H          0.94281       -5.09372        3.78455
C          1.40415       -3.10944        3.05826
H          1.79235       -2.75875        4.01723
C          1.36867       -2.24394        1.97002
H          1.70975       -1.20826        2.08211
O         -3.26310        0.01785       -0.43896
C         -4.17300       -0.22685       -1.41918
O         -3.97459        0.32229       -2.48016
C         -5.43377       -1.06785       -1.15904
C         -6.21845       -1.11712       -2.47079
H         -5.65526       -1.64039       -3.25515
H         -6.44053       -0.11113       -2.84640
H         -7.16656       -1.65235       -2.31570
C         -6.28998       -0.36205       -0.10035
H         -6.57347        0.64731       -0.43137
H         -5.78331       -0.26464        0.86882
H         -7.21719       -0.92978        0.06730
C         -5.12148       -2.50991       -0.73512
H         -4.33203       -2.95828       -1.35737
H         -6.02477       -3.12366       -0.86543
H         -4.82453       -2.60457        0.31554
68
A6=OA1
Pd         0.03637        1.68242       -0.77474
C         -2.29461       -3.37586       -2.72031
C         -3.43636       -2.59920       -2.53526
C         -3.35348       -1.38925       -1.84865
C         -2.14006       -0.91756       -1.32302
C         -1.00569       -1.73072       -1.51359
C         -1.07767       -2.93713       -2.20579
H         -2.34741       -4.32128       -3.26307
H         -4.39869       -2.93080       -2.92941
H         -4.25728       -0.78951       -1.72076
H         -0.16056       -3.51450       -2.33479
C         -6.07138        2.75338       -1.37996
C         -5.12831        2.50406       -2.37997
C         -3.93106        1.86922       -2.06729
C         -3.66240        1.44448       -0.75479
C         -4.61148        1.70538        0.24158
C         -5.80494        2.35892       -0.07105
H         -7.00713        3.26104       -1.62185
H         -5.32361        2.81605       -3.40816
H         -3.18782        1.69401       -2.85133
H         -4.42018        1.40120        1.27291
H         -6.53273        2.55683        0.71896
C         -2.26391       -0.79918        3.96968
C         -3.13233       -1.32356        3.01029
C         -3.07403       -0.87078        1.69437
C         -2.14940        0.11577        1.32230
C         -1.28152        0.63313        2.29059
C         -1.33950        0.17903        3.60790
H         -2.30578       -1.15963        4.99984
H         -3.85630       -2.09271        3.28835
H         -3.75145       -1.29246        0.94575
H         -0.54329        1.38394        1.98704
H         -0.64875        0.58351        4.35084
P         -2.00175        0.70924       -0.42390
C          4.73951       -0.88462       -3.79401
C          4.26281       -1.75421       -2.81451
C          3.47474       -1.27270       -1.76888
C          3.14830        0.08664       -1.69620
C          3.62149        0.95190       -2.69348
C          4.41876        0.47236       -3.72899
H          5.35742       -1.26351       -4.61056
H          4.50912       -2.81737       -2.85992
H          3.11424       -1.96067       -0.99997
H          3.35949        2.01324       -2.65290
H          4.78505        1.15966       -4.49446
C          0.56460       -2.67012        2.31560
C          1.58656       -1.85605        2.79726
C          2.11877       -0.85473        1.98412
C          1.64902       -0.64980        0.68113
C          0.63479       -1.50812        0.21039
C          0.08758       -2.50325        1.01616
H          0.12738       -3.44296        2.95096
H          1.96548       -1.98896        3.81214
H          2.90302       -0.20425        2.37786
H         -0.71594       -3.13281        0.62891
C          5.17089        2.92503        2.42771
C          5.62320        1.92462        1.56705
C          4.73145        1.27604        0.71344
C          3.37573        1.62991        0.70629
C          2.93330        2.64585        1.56467
C          3.82248        3.28356        2.42714
H          5.87178        3.43071        3.09509
H          6.67875        1.64409        1.56200
H          5.09264        0.48716        0.04808
H          1.87626        2.93332        1.54319
H          3.46420        4.07128        3.09320
P          2.11224        0.81047       -0.35744
O          0.24858       -1.31609       -1.09724
135
A7
Pd         0.04598       -0.02089       -0.06750
P          2.00300        1.32266       -0.63093
P         -1.75238        1.37581        0.81232
P          0.82489       -1.49154        1.73136
P         -0.85693       -1.10992       -2.06005
O          3.65305       -0.41438        1.06389
O         -3.18068       -0.86555       -0.19837
C         -1.24307        3.13055        1.05031
C          2.48365       -2.33536        1.95287
C          3.33290        0.42608       -1.57840
C          2.69658        1.72683        1.03395
C         -1.65578        1.38480       -3.11253
H         -1.15709        1.76977       -2.21941
C          2.08548        2.93618       -1.53738
C         -1.69110        0.00318       -3.29737
C          0.67631       -0.80336        3.45068
C         -3.36241       -0.68907        3.98564
C         -3.21927        1.48788       -0.30550
C         -2.69641        0.98769        2.36223
C          3.35713        0.72624        1.76937
C          3.26333       -0.97173       -1.65597
C         -1.13786       -3.35127        2.78846
H         -1.19253       -2.75007        3.69823
C         -2.93390        0.34471       -5.35162
H         -3.43555       -0.06767       -6.22994
C          0.89044       -1.58698        4.59475
H          1.15954       -2.64196        4.49076
C         -3.72982        0.26252       -0.77176
C          5.01422       -3.56627        2.27891
H          5.99105       -4.03885        2.39696
C         -2.64197       -0.31937        2.85161
C          0.32522       -1.95307       -3.20660
C          3.84728       -4.26438        2.58463
C          2.60492       -3.65502        2.41823
H          1.70239       -4.22635        2.64736
C         -4.84511        2.62617       -1.71035
H         -5.29007        3.55686       -2.06730
C          0.76289       -1.03528        5.86712
H          0.92300       -1.66081        6.74809
C          2.85667        5.20422       -1.95078
H          3.45397        6.06396       -1.63800
C         -2.22900       -2.34720       -1.85085
C         -3.81600        2.66425       -0.76977
H         -3.45722        3.62850       -0.40195
C          0.92009       -1.20893       -4.23958
H          0.59988       -0.18008       -4.42238
C          2.35229        2.89978        1.72141
H          1.77121        3.67120        1.21032
C         -3.52272        1.91729        3.00884
H         -3.61332        2.93421        2.61726
C          2.84394        4.05369       -1.16130
H          3.44750        4.02631       -0.25213
C         -4.23088        1.55548        4.15327
C          1.39515        4.13811       -3.54129
H          0.83793        4.15287       -4.48105
C          4.37752        1.08418       -2.23772
H          4.44902        2.17387       -2.20569
C          3.71649        0.89639        3.10362
H          4.22356        0.08502        3.63064
C          2.70530        3.08650        3.05841
H          2.42216        4.01288        3.56315
C          5.27567       -1.03278       -2.98803
H          6.03361       -1.59973       -3.53347
C         -3.21702       -2.06488       -0.88864
C          0.37571        0.55166        3.61375
H          0.26224        1.17881        2.72329
C          5.33971        0.35827       -2.94200
C         -0.25293       -2.99448        1.76412
C         -4.74299        0.21025       -1.72605
H         -5.09056       -0.75548       -2.09790
C          2.12607        5.25653       -3.13737
H          2.13751        6.15925       -3.75178
C          3.67927       -1.65591        1.65840
C          2.33879       -3.07234       -4.83923
H          3.11433       -3.50706       -5.47304
C         -5.29183        1.40033       -2.20036
H         -6.08000        1.36253       -2.95494
C         -0.99948        3.68396        2.31745
H         -1.24028        3.11146        3.21562
C         -2.88777        1.72780       -5.15803
H         -3.35647        2.39721       -5.88260
C         -1.01509       -4.92246        0.48852
H         -0.95815       -5.53456       -0.41479
C          4.23458       -1.69688       -2.33684
C         -2.34110       -0.51213       -4.42805
H         -2.38051       -1.59346       -4.58834
C         -2.34138       -3.56893       -2.53141
H         -1.62539       -3.81228       -3.31896
C          1.37914        2.99373       -2.74802
H          0.81947        2.11460       -3.07827
C          0.43902        0.31522        6.01563
H          0.34207        0.74800        7.01363
C          0.78957       -3.26140       -2.99092
H          0.36313       -3.86612       -2.18763
C         -0.88806        3.89108       -0.07796
H         -1.03333        3.47549       -1.07912
C          1.77263       -3.81889       -3.80628
H          2.09978       -4.84585       -3.62749
C         -4.20949       -2.98067       -0.55543
C         -4.27388       -4.20145       -1.22363
H         -5.05406       -4.92143       -0.96933
C          4.92685       -2.25874        1.81092
C          3.39586        2.09032        3.74708
H          3.66392        2.22636        4.79659
C         -2.24860        2.24765       -4.03479
H         -2.21726        3.32721       -3.86443
C         -0.20772       -3.79831        0.61458
H          0.48214       -3.52123       -0.18919
C          1.91511       -1.76041       -5.04278
H          2.36313       -1.15545       -5.83393
C          0.25664        1.10893        4.88615
H          0.03552        2.17414        4.99268
C         -4.14724        0.25309        4.64860
H         -4.70398       -0.02801        5.54502
C         -0.34532        5.16614        0.05141
H         -0.07957        5.72966       -0.84585
C         -0.12651        5.71014        1.31929
H          0.30159        6.70915        1.42377
C         -1.91157       -5.25534        1.50698
H         -2.56365       -6.12497        1.40249
C         -0.45177        4.96058        2.44868
H         -0.27565        5.36853        3.44713
C         -1.96984       -4.46551        2.65245
H         -2.66567       -4.71715        3.45654
C         -3.35092       -4.48260       -2.22941
H         -4.86068        2.29293        4.65592
H         -3.41005       -5.42227       -2.78261
H          6.14846        0.88777       -3.45095
H          3.89912       -5.29241        2.94810
H          5.81402       -1.68518        1.53754
H          4.17226       -2.78679       -2.36689
H         -4.92621       -2.71219        0.22289
H         -3.30906       -1.71668        4.35418
H          2.44342       -1.48630       -1.14234
H         -2.02797       -1.04796        2.31815
103
OA2
Pd         0.06874        0.20803       -0.74406
P          2.05124       -1.12650       -0.95055
P         -0.73679       -0.24653        1.36086
C         -1.27082        3.63814        3.86380
C         -0.01232        3.23236        3.41441
C          0.12077        2.07176        2.65783
C         -0.99730        1.26927        2.37276
C         -2.25915        1.70081        2.80249
C         -2.39292        2.87911        3.53886
H         -1.37561        4.55097        4.45381
H          0.87296        3.82656        3.65224
H          1.10655        1.77190        2.28991
H         -3.14814        1.11038        2.56999
H         -3.38427        3.19766        3.86809
C          2.16795       -2.89619        3.85835
C          1.74563       -1.68573        4.40271
C          0.84864       -0.88215        3.69946
C          0.36490       -1.26357        2.44288
C          0.79131       -2.49946        1.92762
C          1.68595       -3.31234        2.61959
H          2.87523       -3.52769        4.39965
H          2.11458       -1.36089        5.37691
H          0.52572        0.06532        4.13494
H          2.00534       -4.25992        2.18144
C         -4.73211       -2.57849        1.75093
C         -4.03298       -2.21376        2.90427
C         -2.83222       -1.51591        2.80293
C         -2.32040       -1.17133        1.54322
C         -3.01688       -1.55924        0.39626
C         -4.22255       -2.25448        0.49517
H         -5.67534       -3.12252        1.83427
H         -4.42606       -2.47642        3.88886
H         -2.28812       -1.23333        3.70905
H         -2.58969       -1.32072       -0.58074
H         -4.75903       -2.53881       -0.41339
C          5.09268       -0.08427        2.39065
C          5.05139       -1.39319        1.91163
C          4.14713       -1.74485        0.90974
C          3.27195       -0.78826        0.38262
C          3.31434        0.52667        0.87061
C          4.22514        0.87471        1.86605
H          5.80027        0.18795        3.17662
H          5.72585       -2.14824        2.32193
H          4.11699       -2.77456        0.54091
H          2.62785        1.27471        0.45874
H          4.25249        1.90177        2.23763
C          1.49218       -5.75618       -1.15631
C          0.78079       -4.99250       -0.23321
C          1.00559       -3.62142       -0.15399
C          1.92794       -2.97097       -0.99353
C          2.62719       -3.76351       -1.91604
C          2.41992       -5.13989       -1.99399
H          1.31761       -6.83170       -1.22063
H          0.04034       -5.43938        0.43222
H          3.33882       -3.28938       -2.59577
H          2.98030       -5.72973       -2.72146
C          4.36319       -0.23382       -4.87355
C          2.96950       -0.19836       -4.82990
C          2.29986       -0.45700       -3.63562
C          3.02031       -0.77278       -2.47531
C          4.42052       -0.79878       -2.52383
C          5.08705       -0.52860       -3.71811
H          4.88756       -0.02003       -5.80727
H          2.39848        0.04830       -5.72714
H          1.20907       -0.39252       -3.58945
H          4.99442       -1.02714       -1.62171
H          6.17870       -0.54649       -3.74503
C         -5.57830       -2.47074       -3.23363
C         -4.34539       -1.82400       -3.24127
C         -4.19022       -0.54435       -2.68701
C         -5.31635        0.06545       -2.12160
C         -6.55440       -0.57908       -2.11025
C         -6.69199       -1.84963       -2.66467
H         -5.67056       -3.46799       -3.66973
H         -3.47512       -2.32069       -3.68015
H         -5.22987        1.05925       -1.67649
H         -7.41680       -0.08243       -1.66024
H         -7.65979       -2.35495       -2.65388
C         -2.83687        0.11114       -2.71278
H         -2.06320       -0.64181       -2.47315
H         -2.59030        0.41376       -3.74424
C         -2.65774        1.30703       -1.79393
H         -3.18523        2.19164       -2.19363
H         -3.09695        1.12577       -0.79883
C         -1.19421        1.66263       -1.64388
O         -0.33021        1.39640       -2.53367
O         -1.14567        2.98319       -1.02381
C          0.02758        3.46021       -0.56440
O          1.01920        2.78499       -0.37071
C         -0.04213        4.96814       -0.34456
C          1.17866        5.40755        0.45467
H          1.16601        6.49763        0.59942
H          1.19642        4.93227        1.44568
H          2.11121        5.13655       -0.05700
C         -0.02532        5.62390       -1.73146
H         -0.89267        5.31391       -2.32990
H         -0.05278        6.71917       -1.63080
H          0.88453        5.35919       -2.28940
C         -1.32973        5.34461        0.38941
H         -1.39937        4.83881        1.36337
H         -1.35449        6.42984        0.57015
H         -2.21956        5.07525       -0.19347
O          0.23327       -2.88056        0.72428
103
TS_OA2-3
Pd         0.19001        0.29236       -0.81011
P          2.36715       -0.79326       -0.92261
P         -0.90511       -0.82900        0.85432
C         -2.15939        2.49881        3.83113
C         -0.81575        2.22179        3.56842
C         -0.47140        1.19148        2.70082
C         -1.46351        0.39006        2.10975
C         -2.80728        0.67339        2.38235
C         -3.15065        1.72845        3.22965
H         -2.43006        3.32117        4.49622
H         -0.03184        2.82703        4.02947
H          0.58166        1.00826        2.46126
H         -3.59889        0.07964        1.91949
H         -4.20410        1.94389        3.42081
C          1.79981       -3.84719        3.13087
C          1.14464       -2.85872        3.86219
C          0.30142       -1.95772        3.21332
C          0.10632       -2.02041        1.82868
C          0.77480       -3.02998        1.11569
C          1.61356       -3.94059        1.75380
H          2.46304       -4.55464        3.63249
H          1.28813       -2.78534        4.94130
H         -0.20705       -1.18346        3.79161
H          2.12276       -4.70839        1.16808
C         -4.62031       -3.35401       -0.29495
C         -4.33107       -3.14691        1.05529
C         -3.21492       -2.40009        1.42475
C         -2.38628       -1.83788        0.44280
C         -2.66481       -2.07945       -0.90575
C         -3.77899       -2.83125       -1.27491
H         -5.50330       -3.92843       -0.58245
H         -4.97968       -3.57011        1.82513
H         -2.98834       -2.24659        2.48377
H         -1.98358       -1.67227       -1.66044
H         -3.99521       -3.00106       -2.33164
C          4.62950       -0.50739        3.11366
C          4.75409       -1.67517        2.36294
C          4.08853       -1.79994        1.14297
C          3.28724       -0.75596        0.66936
C          3.16520        0.41983        1.42708
C          3.83792        0.54085        2.64063
H          5.15062       -0.41329        4.06864
H          5.37196       -2.49856        2.72851
H          4.18757       -2.72105        0.56117
H          2.54848        1.24041        1.04355
H          3.74082        1.46094        3.22208
C          2.49445       -5.18237       -2.50012
C          1.52477       -4.78131       -1.58361
C          1.53969       -3.48107       -1.08764
C          2.50711       -2.54339       -1.49455
C          3.46637       -2.97256       -2.42343
C          3.46791       -4.27637       -2.91636
H          2.48400       -6.20158       -2.89042
H          0.74041       -5.46002       -1.24465
H          4.21740       -2.26488       -2.78065
H          4.22812       -4.57944       -3.63827
C          5.12679        1.62635       -3.75561
C          3.73919        1.70169       -3.86678
C          2.92672        0.96311       -3.00779
C          3.49988        0.13204       -2.03676
C          4.89593        0.07321       -1.91993
C          5.70475        0.81474       -2.77814
H          5.76188        2.21213       -4.42348
H          3.28236        2.35031       -4.61657
H          1.83691        1.05337       -3.06847
H          5.35252       -0.54993       -1.14530
H          6.79108        0.76500       -2.67850
C         -6.89400       -0.84452       -2.72786
C         -5.61500       -0.35762       -2.97792
C         -4.92251        0.40051       -2.02187
C         -5.56436        0.66676       -0.80718
C         -6.84689        0.17792       -0.55033
C         -7.51589       -0.58275       -1.50547
H         -7.40872       -1.43517       -3.48911
H         -5.12876       -0.57554       -3.93378
H         -5.06335        1.26621       -0.04328
H         -7.32511        0.39668        0.40705
H         -8.51775       -0.96641       -1.30281
C         -3.52597        0.87041       -2.33229
H         -2.95418        0.01765       -2.73455
H         -3.54892        1.59202       -3.16595
C         -2.77033        1.48330       -1.16306
H         -3.10663        2.51066       -0.95791
H         -2.94673        0.91959       -0.23677
C         -1.28824        1.53082       -1.42803
O         -0.75043        1.70335       -2.51600
O         -0.89233        3.01152       -0.24543
C          0.36003        3.20802       -0.09251
O          1.26697        2.39739       -0.39739
C          0.77963        4.57574        0.47630
C          1.91567        4.36907        1.47700
H          2.25417        5.33447        1.88363
H          1.59159        3.74637        2.32641
H          2.77293        3.87148        1.00413
C          1.28712        5.39888       -0.71233
H          0.49405        5.54409       -1.46069
H          1.62207        6.39321       -0.37877
H          2.13119        4.89727       -1.20600
C         -0.39283        5.28779        1.14086
H         -0.80417        4.69623        1.97175
H         -0.07239        6.26224        1.54156
H         -1.21091        5.46050        0.42993
O          0.51530       -3.09470       -0.23819
103
OA3=DC1
Pd        -0.25102       -0.57627       -1.28436
P         -2.50541        0.50215       -1.05225
P          1.10418        1.16078       -0.62524
C          3.29108       -0.03766        3.27755
C          2.01255       -0.51188        2.97978
C          1.40442       -0.17101        1.77409
C          2.06844        0.65980        0.85630
C          3.35949        1.11033        1.14866
C          3.96474        0.76163        2.35620
H          3.76927       -0.30622        4.22197
H          1.48609       -1.15929        3.68406
H          0.41724       -0.57469        1.52074
H          3.90739        1.72501        0.43167
H          4.97706        1.11145        2.56929
C         -1.19563        4.92877        0.82433
C         -0.35113        4.27800        1.72130
C          0.35736        3.14752        1.31608
C          0.22553        2.64652        0.01595
C         -0.64996        3.30383       -0.85948
C         -1.35059        4.44340       -0.47180
H         -1.74890        5.81722        1.13525
H         -0.24222        4.64750        2.74213
H          1.01579        2.64050        2.02471
H         -2.02292        4.93182       -1.17973
C          4.04867        3.12588       -3.62077
C          3.83672        3.71501       -2.37328
C          2.95332        3.13177       -1.46816
C          2.28673        1.94145       -1.79559
C          2.48603        1.36770       -3.05651
C          3.36785        1.95824       -3.96187
H          4.73682        3.58710       -4.33237
H          4.35364        4.63942       -2.10750
H          2.77107        3.61234       -0.50278
H          1.94753        0.45735       -3.32815
H          3.51613        1.50334       -4.94341
C         -3.38343        2.07430        3.21239
C         -3.84355        2.81037        2.12119
C         -3.58568        2.37382        0.82191
C         -2.85808        1.19819        0.60863
C         -2.39717        0.45710        1.70790
C         -2.66431        0.89668        3.00280
H         -3.58772        2.41862        4.22848
H         -4.40775        3.73226        2.27998
H         -3.95084        2.95396       -0.03034
H         -1.85835       -0.48069        1.53249
H         -2.30747        0.31287        3.85412
C         -3.54764        3.68680       -4.31172
C         -2.29099        3.67719       -3.71168
C         -2.02059        2.76957       -2.69208
C         -2.97441        1.83132       -2.25792
C         -4.23594        1.87292       -2.87293
C         -4.52483        2.79216       -3.87970
H         -3.76231        4.39755       -5.11170
H         -1.50253        4.36674       -4.01699
H         -5.00441        1.16000       -2.56738
H         -5.51610        2.79757       -4.33584
C         -6.06199       -2.35808       -1.87333
C         -4.95521       -2.32158       -2.72310
C         -3.87534       -1.49136       -2.43299
C         -3.89980       -0.67250       -1.29405
C         -5.00475       -0.72658       -0.43533
C         -6.07989       -1.56715       -0.72583
H         -6.90595       -3.01231       -2.10144
H         -4.92730       -2.95044       -3.61543
H         -3.00533       -1.47459       -3.09296
H         -5.03476       -0.10348        0.46135
H         -6.93716       -1.59934       -0.05025
C          5.62040       -0.12201       -1.41377
C          4.64058       -1.08469       -1.65228
C          4.38417       -2.10018       -0.71864
C          5.14141       -2.12023        0.45889
C          6.13516       -1.17065        0.69229
C          6.37734       -0.16493       -0.24248
H          5.79866        0.66058       -2.15571
H          4.07401       -1.06422       -2.58583
H          4.95398       -2.90197        1.20111
H          6.72028       -1.21467        1.61424
H          7.15548        0.58018       -0.06125
C          3.32430       -3.14056       -0.96717
H          3.36527       -3.47724       -2.01420
H          3.52638       -4.02089       -0.33918
C          1.90225       -2.65731       -0.67725
H          1.19491       -3.50433       -0.69381
H          1.80413       -2.21535        0.32361
C          1.35839       -1.71617       -1.73170
O          1.72630       -1.74697       -2.88335
O         -1.17716       -2.36364        0.65977
C         -1.44799       -2.97715       -0.39179
O         -1.20901       -2.53705       -1.57792
C         -2.10266       -4.36765       -0.28909
C         -3.45405       -4.18568        0.40440
H         -3.93905       -5.16023        0.57194
H         -3.32914       -3.68719        1.37591
H         -4.13524       -3.57412       -0.20590
C         -2.29374       -5.00961       -1.65698
H         -1.33616       -5.13077       -2.18254
H         -2.75637       -6.00417       -1.55467
H         -2.94060       -4.39641       -2.29955
C         -1.20141       -5.24313        0.58447
H         -1.02250       -4.76599        1.55735
H         -1.66443       -6.22740        0.75541
H         -0.22393       -5.41966        0.10858
O         -0.75235        2.78101       -2.13463
103
OA4
Pd         0.16688        0.26191       -0.99265
P          2.23886       -0.94173       -1.24096
P         -0.74376       -0.50960        0.96941
C         -1.74657        3.15426        3.64848
C         -0.42435        2.79589        3.37806
C         -0.14558        1.68525        2.58717
C         -1.18396        0.87759        2.09254
C         -2.50778        1.25120        2.36111
C         -2.78485        2.38560        3.12507
H         -1.96515        4.03437        4.25722
H          0.40060        3.38801        3.78144
H          0.89258        1.43889        2.34630
H         -3.33454        0.65553        1.96710
H         -3.82313        2.66282        3.31894
C          2.25391       -3.18050        3.33433
C          1.69853       -2.08099        3.98451
C          0.77046       -1.27677        3.32354
C          0.38925       -1.54495        2.00420
C          0.93972       -2.68022        1.38554
C          1.86819       -3.49154        2.03278
H          2.98856       -3.80845        3.84215
H          1.98778       -1.84314        5.00944
H          0.34172       -0.41924        3.84503
H          2.28693       -4.35526        1.51262
C         -4.39750       -3.37888        0.95170
C         -3.94390       -2.85150        2.16214
C         -2.85831       -1.97882        2.18078
C         -2.22508       -1.61125        0.98551
C         -2.67741       -2.15573       -0.21994
C         -3.75905       -3.03492       -0.23886
H         -5.24731       -4.06449        0.93935
H         -4.43497       -3.12674        3.09787
H         -2.49869       -1.57955        3.13365
H         -2.15900       -1.88580       -1.14456
H         -4.10243       -3.45318       -1.18718
C          5.09702       -0.16735        2.32706
C          5.17856       -1.38880        1.65867
C          4.33075       -1.65780        0.58479
C          3.39045       -0.70561        0.17324
C          3.30919        0.51998        0.85089
C          4.16346        0.78613        1.91942
H          5.76079        0.04005        3.16906
H          5.90576       -2.13954        1.97624
H          4.39607       -2.62005        0.06795
H          2.57373        1.26483        0.52861
H          4.09489        1.74484        2.43900
C          1.98122       -5.54147       -1.99224
C          1.18407       -4.92936       -1.02717
C          1.31886       -3.56511       -0.78822
C          2.23242       -2.77189       -1.50474
C          3.01927       -3.41309       -2.47293
C          2.90284       -4.78187       -2.71084
H          1.87856       -6.61135       -2.18240
H          0.44639       -5.49065       -0.45128
H          3.72797       -2.82450       -3.06020
H          3.52986       -5.25302       -3.46982
C          4.60782        0.49976       -4.96009
C          3.21641        0.40111       -4.97928
C          2.52928       -0.01764       -3.84239
C          3.23056       -0.36159       -2.67815
C          4.62713       -0.25208       -2.66231
C          5.31046        0.17883       -3.79886
H          5.14507        0.83885       -5.84825
H          2.65977        0.66746       -5.87989
H          1.43639       -0.05904       -3.84292
H          5.18508       -0.50106       -1.75586
H          6.39887        0.26551       -3.77535
C         -0.99173        1.86397       -1.82022
O          0.01751        1.73750       -2.57531
O          1.03340        2.81847       -0.10857
C         -0.00059        3.44282       -0.24172
O         -1.06431        3.05126       -0.96048
O          0.46308       -2.97200        0.12387
C         -0.28113        4.76635        0.41842
H         -1.12832        4.61843        1.11062
H         -0.65977        5.46678       -0.34293
C          0.92706        5.33655        1.14704
H          1.28629        4.59499        1.87635
H          1.74912        5.46614        0.42607
C          0.61691        6.63935        1.82808
C         -0.04170        9.07627        3.07834
C          0.59560        7.83812        1.10318
C          0.30122        6.68739        3.19095
C         -0.02409        7.89196        3.81334
C          0.27081        9.04487        1.71908
H          0.84424        7.82188        0.03789
H          0.31933        5.76291        3.77515
H         -0.26096        7.90583        4.87944
H          0.26562        9.96805        1.13556
H         -0.29349       10.02141        3.56325
C         -2.41457        1.60167       -2.33027
C         -2.37538        0.36909       -3.22889
H         -1.96095       -0.49928       -2.69253
H         -1.74060        0.53914       -4.10910
H         -3.38746        0.11140       -3.57493
C         -3.39005        1.39785       -1.17779
H         -3.11938        0.51184       -0.58379
H         -4.41158        1.24440       -1.55788
H         -3.40480        2.26644       -0.50463
C         -2.84443        2.81709       -3.16422
H         -2.92522        3.72085       -2.54584
H         -3.82583        2.63282       -3.62717
H         -2.12182        3.01620       -3.96864
103
TS_OA4-5
Pd        -0.31987        0.47845       -0.26729
P          2.01539       -0.32439       -0.44086
P         -1.35860       -1.04888        1.08449
C         -4.26985        0.78462        4.20577
C         -2.92002        1.14205        4.17151
C         -2.06507        0.54776        3.24951
C         -2.53196       -0.44056        2.36561
C         -3.88765       -0.78931        2.40724
C         -4.74949       -0.17484        3.31764
H         -4.94625        1.26280        4.91679
H         -2.53646        1.90318        4.85409
H         -1.01965        0.86785        3.19149
H         -4.28308       -1.53434        1.71330
H         -5.80593       -0.45128        3.32836
C          1.91816       -3.41651        3.40364
C          0.99390       -2.67261        4.13283
C         -0.03197       -1.99574        3.47323
C         -0.15072       -2.03759        2.07964
C          0.77912       -2.82098        1.37197
C          1.80574       -3.50400        2.01793
H          2.73109       -3.93892        3.91157
H          1.06914       -2.61325        5.21984
H         -0.74961       -1.41726        4.05753
H          2.51637       -4.08938        1.43070
C         -3.44959       -4.55154       -1.13407
C         -3.37561       -4.57023        0.25941
C         -2.77690       -3.51187        0.94063
C         -2.25908       -2.41882        0.23398
C         -2.32606       -2.41411       -1.16282
C         -2.92052       -3.47403       -1.84452
H         -3.91417       -5.38374       -1.66723
H         -3.77922       -5.41710        0.81853
H         -2.70325       -3.53929        2.03193
H         -1.88405       -1.57326       -1.70857
H         -2.96437       -3.46150       -2.93544
C          4.28134       -0.05844        3.59890
C          4.74559       -0.94090        2.62332
C          4.07847       -1.04968        1.40435
C          2.93976       -0.27469        1.14961
C          2.47605        0.60741        2.13546
C          3.14698        0.71491        3.35232
H          4.80352        0.02427        4.55439
H          5.63216       -1.55018        2.81270
H          4.44313       -1.74889        0.64587
H          1.58527        1.20939        1.93100
H          2.77833        1.40432        4.11497
C          2.91669       -4.48700       -2.32089
C          1.87861       -4.32162       -1.40588
C          1.66935       -3.07437       -0.82549
C          2.46959       -1.96419       -1.14659
C          3.50303       -2.15585       -2.07435
C          3.73148       -3.40464       -2.65069
H          3.08511       -5.46349       -2.77858
H          1.21397       -5.14367       -1.13495
H          4.12944       -1.30635       -2.35778
H          4.54359       -3.52806       -3.36925
C          4.24156        2.73108       -3.13619
C          2.92692        2.34672       -3.40706
C          2.28652        1.41878       -2.58923
C          2.96006        0.85360       -1.49691
C          4.27600        1.24744       -1.22686
C          4.91250        2.18253       -2.04406
H          4.74031        3.46716       -3.77070
H          2.38961        2.78207       -4.25250
H          1.24059        1.15478       -2.77301
H          4.80705        0.83397       -0.36567
H          5.93693        2.48759       -1.82031
C         -1.71418        1.81476       -1.14101
O         -1.15789        1.50913       -2.20405
O          0.84350        2.52464       -0.09963
C          0.09246        3.46855       -0.38813
O         -1.17208        3.35996       -0.63721
O          0.58070       -2.91375        0.01038
C          0.64482        4.86819       -0.50038
H          0.01412        5.55396        0.08733
H          0.49931        5.18507       -1.54724
C          2.11391        4.96821       -0.10806
H          2.22585        4.70048        0.95375
H          2.67651        4.20668       -0.66938
C          2.68193        6.33399       -0.36761
C          3.68473        8.91202       -0.89607
C          3.15926        6.67399       -1.64040
C          2.71519        7.31189        0.63350
C          3.21218        8.58879        0.37519
C          3.65629        7.94848       -1.90459
H          3.14186        5.91955       -2.43295
H          2.34928        7.06328        1.63404
H          3.23317        9.33508        1.17244
H          4.02789        8.19102       -2.90268
H          4.07685        9.91036       -1.09997
C         -3.23007        1.96869       -0.95995
C         -3.88160        0.61113       -1.19880
H         -3.63066       -0.10244       -0.40111
H         -3.57357        0.17627       -2.16020
H         -4.97627        0.71991       -1.20988
C         -3.58533        2.48125        0.42960
H         -3.10184        1.87912        1.21010
H         -4.67323        2.42210        0.58615
H         -3.27581        3.52442        0.56739
C         -3.71082        2.95452       -2.03235
H         -3.22566        3.93198       -1.91750
H         -4.79866        3.09665       -1.94705
H         -3.48992        2.57803       -3.04067
103
OA5
Pd        -0.48628        0.36316       -0.40504
P          1.99136       -0.19219       -0.25526
P         -1.39734       -1.30273        0.89782
C         -3.69135        0.71647        4.38495
C         -2.31353        0.88407        4.22875
C         -1.64714        0.24332        3.19015
C         -2.34217       -0.59784        2.30492
C         -3.72213       -0.76066        2.46842
C         -4.39186       -0.10016        3.50043
H         -4.21807        1.23034        5.19130
H         -1.75807        1.53309        4.90847
H         -0.57542        0.40978        3.04437
H         -4.28619       -1.39358        1.77962
H         -5.47059       -0.22865        3.61031
C          1.81911       -4.01769        2.87091
C          0.89774       -3.37756        3.69679
C         -0.09401       -2.57216        3.13907
C         -0.17564       -2.38488        1.75459
C          0.75263       -3.05505        0.94435
C          1.74715       -3.86457        1.48893
H          2.60274       -4.64383        3.30178
H          0.95003       -3.49963        4.77968
H         -0.81049       -2.07370        3.79417
H          2.46202       -4.36090        0.83011
C         -4.09218       -4.53992       -1.02894
C         -3.87192       -4.55330        0.35019
C         -3.07438       -3.57480        0.93643
C         -2.50080       -2.56546        0.14836
C         -2.71117       -2.56536       -1.23418
C         -3.50877       -3.55059       -1.81762
H         -4.71611       -5.30947       -1.48832
H         -4.31830       -5.33361        0.96998
H         -2.89212       -3.59510        2.01502
H         -2.24771       -1.79214       -1.84991
H         -3.67087       -3.54260       -2.89712
C          3.85344       -0.40596        3.98203
C          4.36913       -1.22478        2.97750
C          3.82227       -1.19006        1.69571
C          2.75078       -0.33515        1.41059
C          2.23414        0.48716        2.42284
C          2.78852        0.45039        3.70133
H          4.28456       -0.43448        4.98499
H          5.20409       -1.89561        3.19180
H          4.22976       -1.83683        0.91350
H          1.42530        1.18124        2.17620
H          2.38685        1.09954        4.48260
C          3.22180       -3.96313       -2.73057
C          2.06543       -3.96994       -1.95491
C          1.75866       -2.86145       -1.17181
C          2.56260       -1.70988       -1.15698
C          3.73058       -1.73881       -1.93569
C          4.06293       -2.85163       -2.70606
H          3.46835       -4.82982       -3.34643
H          1.38858       -4.82541       -1.93736
H          4.38582       -0.86540       -1.94873
H          4.97896       -2.84234       -3.29908
C          4.52172        2.99985       -2.47451
C          3.52336        2.28194       -3.13569
C          2.76818        1.33856       -2.44510
C          3.02204        1.08120       -1.08910
C          4.01535        1.81063       -0.42852
C          4.75974        2.76688       -1.12099
H          5.10550        3.74943       -3.01326
H          3.31905        2.46994       -4.19160
H          1.96987        0.79739       -2.95905
H          4.20830        1.63807        0.63267
H          5.53311        3.33121       -0.59451
C         -2.27537        0.95604       -1.16666
O         -2.54930        0.45041       -2.22698
O          0.88900        2.69619        0.63353
C          0.67423        2.98548       -0.55693
O          0.07047        2.22862       -1.41019
O          0.59737       -2.89909       -0.41793
C          1.13290        4.32021       -1.11555
H          0.24570        4.85839       -1.49093
H          1.74079        4.12698       -2.01441
C          1.89901        5.17307       -0.11247
H          1.25673        5.35461        0.76314
H          2.75698        4.59511        0.26306
C          2.36361        6.47315       -0.70321
C          3.20786        8.89086       -1.88252
C          3.67519        6.62985       -1.16797
C          1.48332        7.55492       -0.84232
C          1.89754        8.75117       -1.42406
C          4.09632        7.82452       -1.75105
H          4.37671        5.79724       -1.06193
H          0.45525        7.45394       -0.48163
H          1.19466        9.58222       -1.51712
H          5.12626        7.92498       -2.10131
H          3.53546        9.82842       -2.33623
C         -3.11794        2.12231       -0.59955
C         -4.54947        1.59030       -0.48435
H         -4.60378        0.72951        0.20010
H         -4.93620        1.27332       -1.46234
H         -5.20984        2.37426       -0.08373
C         -2.62485        2.61607        0.75075
H         -2.84554        1.89338        1.54667
H         -3.13576        3.55449        1.01451
H         -1.54105        2.80110        0.75943
C         -3.05699        3.24325       -1.64172
H         -2.03236        3.62099       -1.75178
H         -3.70850        4.07383       -1.33021
H         -3.39373        2.88640       -2.62411
89
OA6
Pd        -0.15765       -0.56941       -0.51864
C         -2.55281       -2.77269        0.28434
H         -2.16875       -1.82947        0.71839
H         -3.16808       -3.22978        1.07375
C         -1.35807       -3.65957       -0.03490
H         -0.88157       -3.36081       -0.98421
H         -1.65265       -4.70988       -0.19471
C         -0.27930       -3.62138        1.00765
O         -0.31357       -2.99866        2.04961
O          0.76913       -4.38386        0.63588
H          5.20636        0.12173       -5.18264
C          4.62500        0.00453       -4.26571
C          3.13337       -0.28938       -1.91290
C          5.14211        0.45304       -3.04895
C          3.36316       -0.58654       -4.30916
C          2.61910       -0.72820       -3.13795
C          4.40101        0.30714       -1.87835
H          6.12865        0.92022       -3.01275
H          4.80865        0.66005       -0.92663
H         -0.53688        6.10976       -2.45230
C         -0.74364        5.17682       -1.92488
C         -1.27226        2.74816       -0.57553
C          0.28404        4.26490       -1.69845
C         -2.02970        4.89051       -1.46989
C         -2.28578        3.69114       -0.80833
C          0.02130        3.07520       -1.02413
H         -2.84201        5.60133       -1.63212
H         -3.30011        3.47667       -0.46505
O          1.06190        2.17415       -0.87201
P         -1.57412        1.11020        0.23769
P          2.11846       -0.52436       -0.39296
C         -3.41104        1.02376        0.32132
C         -6.18746        0.58256        0.33394
C         -4.14648        1.03497       -0.87650
C         -4.08712        0.76678        1.52209
C         -5.46488        0.54351        1.52436
C         -5.52213        0.83247       -0.86823
H         -3.63032        1.20216       -1.82665
H         -3.53498        0.73842        2.46475
H         -5.97566        0.34491        2.46922
H         -6.07551        0.85004       -1.80957
H         -7.26584        0.41096        0.33908
C         -1.10918        1.47423        1.98762
C         -0.34551        1.93776        4.64249
C         -0.52423        0.45115        2.74528
C         -1.31856        2.72858        2.57596
C         -0.93518        2.95898        3.89566
C         -0.14745        0.68287        4.06794
H         -0.37017       -0.53276        2.28741
H         -1.77701        3.53466        1.99562
H         -1.09529        3.94233        4.34346
H          0.30779       -0.12321        4.64797
H         -0.04092        2.12237        5.67497
C          2.50648        1.00079        0.58845
C          2.72716        3.28787        2.21991
C          3.36329        1.02398        1.69620
C          1.80594        2.18641        0.28613
C          1.89534        3.31222        1.10257
C          3.47930        2.15228        2.50750
H          3.94169        0.13127        1.94153
H          1.30996        4.20173        0.86332
H          4.14928        2.13538        3.36865
H          2.78869        4.16940        2.86108
C          3.04891       -1.82050        0.52835
C          4.19816       -3.96290        1.94825
C          2.67586       -2.08441        1.85806
C          3.99867       -2.65334       -0.07873
C          4.56245       -3.71872        0.62478
C          3.25316       -3.13666        2.56514
H          1.91172       -1.46688        2.33768
H          4.29762       -2.47566       -1.11460
H          5.29683       -4.35995        0.13272
H          2.95283       -3.31874        3.59972
H          4.64529       -4.79330        2.49836
C         -3.39504       -2.46165       -0.92074
C         -4.95453       -1.85099       -3.18651
C         -2.81735       -1.88146       -2.06033
C         -4.76812       -2.72446       -0.94035
C         -5.54311       -2.42436       -2.06074
C         -3.58608       -1.57635       -3.18071
H         -1.73858       -1.65736       -2.06747
H         -5.23811       -3.16695       -0.05750
H         -6.61404       -2.64009       -2.05229
H         -3.11356       -1.12186       -4.05453
H         -5.55837       -1.61869       -4.06649
H          1.46395       -4.24682        1.30717
H          2.95234       -0.93261       -5.25985
H          1.30371        4.45637       -2.03697
H          1.62154       -1.17801       -3.16260
89
TS_OA6-7
Pd         0.25269       -0.99869       -0.33256
C         -3.62730       -2.90378       -0.53898
H         -3.86332       -2.14606        0.22790
H         -3.59644       -3.85291        0.02172
C         -2.24925       -2.62523       -1.11403
H         -2.26449       -1.75335       -1.78641
H         -1.87905       -3.46461       -1.71805
C         -1.23500       -2.38118       -0.01169
O         -1.34407       -2.75711        1.13477
O          0.41046       -3.05755       -0.91475
H          5.62900        0.00092       -5.10842
C          5.07181       -0.06338       -4.17164
C          3.64638       -0.22865       -1.76791
C          5.21341        0.93106       -3.20470
C          4.21149       -1.13856       -3.94157
C          3.49390       -1.21844       -2.75114
C          4.50596        0.84978       -2.00542
H          5.88359        1.77515       -3.38147
H          4.62580        1.62779       -1.24672
H         -0.22596        5.88453       -2.56686
C         -0.36229        4.95178       -2.01695
C         -0.70867        2.52019       -0.61229
C          0.73697        4.14685       -1.73096
C         -1.62955        4.55905       -1.59142
C         -1.79641        3.35898       -0.90255
C          0.55965        2.95696       -1.03065
H         -2.49875        5.18530       -1.79951
H         -2.79855        3.06626       -0.58425
O          1.67220        2.16512       -0.80917
P         -0.89347        0.89691        0.27978
P          2.65447       -0.41912       -0.24114
C         -2.72472        0.69423        0.28242
C         -5.49208        0.22256        0.19128
C         -3.39399        0.57988       -0.94903
C         -3.45851        0.54351        1.46508
C         -4.83418        0.30806        1.41608
C         -4.76642        0.35702       -0.99475
H         -2.82936        0.67536       -1.88198
H         -2.95654        0.60643        2.43294
H         -5.39236        0.19259        2.34761
H         -5.27139        0.26396       -1.95894
H         -6.56718        0.03547        0.15377
C         -0.53634        1.41625        2.01404
C          0.05461        2.14804        4.65130
C          0.21502        0.56674        2.83282
C         -0.99378        2.63704        2.53009
C         -0.70098        2.99919        3.84218
C          0.51019        0.93207        4.14601
H          0.56893       -0.38549        2.42448
H         -1.58094        3.31102        1.89956
H         -1.06167        3.95198        4.23569
H          1.10485        0.26388        4.77235
H          0.28865        2.43634        5.67830
C          3.00666        1.06406        0.76993
C          2.98538        3.31708        2.44078
C          3.71944        1.06544        1.97401
C          2.30681        2.22895        0.41321
C          2.27902        3.34918        1.23853
C          3.71542        2.18653        2.80349
H          4.26119        0.16633        2.27734
H          1.69785        4.22754        0.95145
H          4.26958        2.16932        3.74342
H          2.95885        4.18821        3.09837
C          3.54327       -1.74540        0.67020
C          4.80927       -3.75678        2.15819
C          2.81666       -2.51507        1.59128
C          4.90955       -2.00316        0.49634
C          5.53711       -3.00428        1.23585
C          3.44772       -3.51107        2.33493
H          1.74148       -2.33615        1.71464
H          5.48564       -1.41647       -0.22444
H          6.60202       -3.19790        1.09086
H          2.87011       -4.10329        3.04738
H          5.30286       -4.54171        2.73477
C         -4.75264       -2.93762       -1.53598
C         -6.93302       -2.93443       -3.32724
C         -4.54709       -2.91616       -2.91986
C         -6.07587       -2.96728       -1.06925
C         -7.15385       -2.96566       -1.94827
C         -5.62608       -2.91373       -3.80707
H         -3.53061       -2.89892       -3.31921
H         -6.25406       -2.97770        0.01042
H         -8.17404       -2.98586       -1.55787
H         -5.43897       -2.89472       -4.88309
H         -7.77611       -2.92915       -4.02096
H          0.85676       -3.48722       -0.16831
H          4.09153       -1.91614       -4.69863
H          1.74575        4.42064       -2.04412
H          2.80497       -2.05076       -2.57530
89
OA7
Pd         0.17306       -0.92264       -0.24196
C         -3.72518       -2.92202       -0.45610
H         -4.01850       -2.28614        0.39644
H         -3.62897       -3.92946       -0.01775
C         -2.36489       -2.46003       -0.96062
H         -2.45108       -1.61998       -1.66657
H         -1.80526       -3.23680       -1.50840
C         -1.44985       -2.04538        0.16706
O         -1.59343       -2.41949        1.30885
O          0.84154       -2.71495       -1.08171
H          5.50357        0.02563       -5.03091
C          4.95047       -0.02185       -4.09042
C          3.54214       -0.14781       -1.68202
C          5.11219        0.98142       -3.13539
C          4.07685       -1.08339       -3.84544
C          3.36454       -1.14871       -2.64997
C          4.41174        0.91986       -1.93113
H          5.79187        1.81506       -3.32532
H          4.54583        1.70287       -1.17979
H         -0.30274        5.96720       -2.47427
C         -0.43427        5.03675       -1.91935
C         -0.76869        2.61156       -0.50302
C          0.66746        4.23349       -1.63915
C         -1.69801        4.64604       -1.48175
C         -1.85950        3.44863       -0.78714
C          0.49615        3.04644       -0.93238
H         -2.56894        5.27128       -1.68515
H         -2.85910        3.15791       -0.45977
O          1.60854        2.25693       -0.71280
P         -0.95190        0.99816        0.40580
P          2.57492       -0.31887       -0.14167
C         -2.78340        0.79252        0.40346
C         -5.54507        0.29780        0.30618
C         -3.44801        0.67253       -0.82927
C         -3.51842        0.64143        1.58453
C         -4.89214        0.39632        1.53263
C         -4.81800        0.43377       -0.87835
H         -2.88210        0.77090       -1.76097
H         -3.01835        0.70682        2.55316
H         -5.45194        0.28033        2.46297
H         -5.31926        0.33300       -1.84365
H         -6.61834        0.10083        0.26655
C         -0.59043        1.51867        2.13501
C         -0.00152        2.24898        4.77054
C          0.16355        0.66930        2.95110
C         -1.05074        2.73860        2.65037
C         -0.75900        3.09980        3.96266
C          0.45774        1.03478        4.26440
H          0.51816       -0.28223        2.54229
H         -1.63883        3.41158        2.01966
H         -1.12160        4.05127        4.35737
H          1.05420        0.36789        4.89026
H          0.23147        2.53658        5.79793
C          2.94745        1.16248        0.86423
C          2.92782        3.41869        2.53196
C          3.66008        1.16522        2.06839
C          2.24818        2.32722        0.50809
C          2.22078        3.44968        1.32990
C          3.65685        2.28787        2.89595
H          4.20075        0.26599        2.37338
H          1.63984        4.32789        1.04186
H          4.21114        2.27186        3.83584
H          2.90241        4.29073        3.18838
C          3.45785       -1.64928        0.76766
C          4.74367       -3.64379        2.25984
C          2.74021       -2.41653        1.69752
C          4.82452       -1.89923        0.58798
C          5.46246       -2.89177        1.33030
C          3.38143       -3.40566        2.44179
H          1.66395       -2.24692        1.82149
H          5.39206       -1.31477       -0.14128
H          6.52755       -3.08010        1.18007
H          2.81067       -3.99916        3.15861
H          5.24462       -4.42322        2.83758
C         -4.84122       -2.90571       -1.46321
C         -6.99735       -2.82181       -3.28047
C         -4.61721       -2.88227       -2.84425
C         -6.17006       -2.89313       -1.01257
C         -7.23679       -2.85304       -1.90502
C         -5.68406       -2.83972       -3.74438
H         -3.59423       -2.89593       -3.22815
H         -6.36218       -2.90097        0.06470
H         -8.26190       -2.84070       -1.52737
H         -5.48341       -2.81993       -4.81790
H         -7.83085       -2.78489       -3.98472
H          1.38831       -3.15187       -0.40885
H          3.94237       -1.86454       -4.59669
H          1.67364        4.50594       -1.96140
H          2.65281       -1.95872       -2.44463
107
OA8
Pd        -0.16793       -0.02814       -0.99357
P          1.97483       -1.12297       -1.22500
P         -1.05212       -0.92497        0.91815
C         -1.85526        2.75068        3.63114
C         -0.55895        2.27882        3.40945
C         -0.35140        1.13809        2.64060
C         -1.43717        0.42061        2.10669
C         -2.73332        0.90089        2.34008
C         -2.93708        2.06145        3.08843
H         -2.01896        3.65308        4.22407
H          0.29850        2.80810        3.83366
H          0.66889        0.79299        2.44375
H         -3.59612        0.37321        1.92748
H         -3.95429        2.42371        3.25144
C          1.60411       -3.97375        3.22575
C          1.02639       -2.92352        3.93574
C          0.20919       -2.00697        3.27556
C         -0.03664       -2.11297        1.90187
C          0.55163       -3.18757        1.21099
C          1.36432       -4.11345        1.86098
H          2.24612       -4.69544        3.73469
H          1.20856       -2.81501        5.00604
H         -0.24208       -1.18705        3.83850
H          1.81450       -4.92999        1.29346
C         -4.92617       -3.41032        0.31266
C         -4.61124       -2.94546        1.59099
C         -3.45186       -2.20212        1.79949
C         -2.60690       -1.89350        0.72310
C         -2.91430       -2.39245       -0.54742
C         -4.06855       -3.14644       -0.75296
H         -5.84198       -3.98203        0.14876
H         -5.27172       -3.16656        2.43214
H         -3.20372       -1.85443        2.80637
H         -2.22594       -2.18402       -1.37238
H         -4.30434       -3.51792       -1.75206
C          4.40742       -0.66846        2.71573
C          4.45931       -1.88085        2.03059
C          3.74481       -2.05014        0.84399
C          2.96141       -1.00869        0.33400
C          2.91816        0.21215        1.02562
C          3.63953        0.37928        2.20565
H          4.96572       -0.53945        3.64523
H          5.05714       -2.70689        2.42261
H          3.79115       -3.00887        0.31950
H          2.31969        1.03438        0.62387
H          3.59765        1.33643        2.73234
C          2.01581       -5.66021       -2.29263
C          1.13665       -5.15266       -1.33735
C          1.17840       -3.80003       -1.01359
C          2.08141       -2.91752       -1.63444
C          2.94489       -3.45108       -2.60110
C          2.91913       -4.80717       -2.92386
H          1.98669       -6.72108       -2.54737
H          0.40347       -5.78937       -0.83918
H          3.64329       -2.78873       -3.11718
H          3.60472       -5.19548       -3.67909
C          4.74923        1.07356       -4.22273
C          3.36537        1.23114       -4.27362
C          2.54862        0.55026       -3.37097
C          3.11410       -0.30492       -2.41689
C          4.50850       -0.44729       -2.36157
C          5.32103        0.23588       -3.26306
H          5.38805        1.61417       -4.92445
H          2.91563        1.89936       -5.01054
H          1.46461        0.70239       -3.38028
H          4.96107       -1.08876       -1.59953
H          6.40589        0.12133       -3.21163
C         -6.83663       -1.35379       -2.81290
C         -5.55530       -0.85062       -3.01660
C         -4.93548       -0.02163       -2.06889
C         -5.65646        0.29540       -0.91165
C         -6.94206       -0.20696       -0.70184
C         -7.53803       -1.03613       -1.64808
H         -7.29330       -1.99703       -3.56867
H         -5.01093       -1.10752       -3.93044
H         -5.21749        0.94862       -0.15446
H         -7.48040        0.05618        0.21153
H         -8.54379       -1.42842       -1.48467
C         -3.53048        0.45790       -2.32265
H         -2.86279       -0.41798       -2.40780
H         -3.47388        0.93016       -3.31683
C         -2.95882        1.40041       -1.28575
H         -3.43698        2.39403       -1.35024
H         -3.16177        1.04683       -0.26385
C         -1.46646        1.58636       -1.43004
O         -0.82789        1.48673       -2.51163
O         -1.14198        2.73603       -0.52948
C          0.14056        3.00424       -0.27304
O          1.08126        2.29583       -0.59004
O          0.23718       -3.29355       -0.12886
C          0.31479        4.29486        0.48160
H         -0.51865        4.41197        1.19074
H          0.20356        5.12317       -0.23856
C          1.67565        4.35434        1.16388
H          2.45361        4.14795        0.41551
H          1.73786        3.52057        1.88579
C          1.95834        5.65651        1.85614
C          2.50384        8.09769        3.14948
C          1.18413        6.08310        2.94408
C          3.00693        6.47872        1.42884
C          3.28041        7.68773        2.06756
C          1.45287        7.28988        3.58585
H          0.35835        5.45554        3.29399
H          3.62104        6.15981        0.58230
H          4.10558        8.31185        1.71798
H          0.83940        7.60236        4.43371
H          2.71563        9.04296        3.65293
107
TS_OA8-9
Pd         0.20638        0.24941       -1.02297
P          2.40296       -0.81112       -1.08767
P         -0.82800       -0.74097        0.76304
C         -1.67605        2.93197        3.45481
C         -0.37365        2.49232        3.20732
C         -0.15485        1.35493        2.43873
C         -1.23541        0.61088        1.93449
C         -2.53760        1.05182        2.19911
C         -2.75317        2.21145        2.94544
H         -1.84841        3.83658        4.04166
H          0.47959        3.04632        3.60650
H          0.86879        1.04087        2.20985
H         -3.39592        0.49834        1.81077
H         -3.77481        2.54951        3.13072
C          1.91683       -3.66027        3.12102
C          1.28299       -2.63203        3.81572
C          0.43260       -1.75868        3.13992
C          0.20767       -1.88858        1.76404
C          0.85222       -2.93867        1.08903
C          1.70008       -3.82121        1.75503
H          2.58616       -4.34661        3.64343
H          1.44995       -2.50544        4.88642
H         -0.05832       -0.95265        3.68909
H          2.19091       -4.62174        1.19822
C         -4.70474       -3.18601        0.07042
C         -4.36627       -2.80506        1.37019
C         -3.20078       -2.07951        1.60580
C         -2.37260       -1.71058        0.53581
C         -2.70449       -2.12159       -0.75907
C         -3.86596       -2.85599       -0.99218
H         -5.62585       -3.74282       -0.11324
H         -5.01485       -3.07541        2.20605
H         -2.93608       -1.79096        2.62698
H         -2.03175       -1.85468       -1.58089
H         -4.12301       -3.15999       -2.00893
C          4.81174       -0.27624        2.83557
C          4.87803       -1.50262        2.17630
C          4.16660       -1.70330        0.99281
C          3.37665       -0.67658        0.46561
C          3.31185        0.55830        1.13150
C          4.03087        0.75424        2.30828
H          5.36984       -0.12226        3.76138
H          5.48743       -2.31209        2.58462
H          4.22400       -2.66824        0.48088
H          2.69963        1.36273        0.70733
H          3.97957        1.71979        2.81781
C          2.50415       -5.27676       -2.43759
C          1.54707       -4.82852       -1.52988
C          1.57008       -3.50494       -1.10020
C          2.53210       -2.59019       -1.56736
C          3.47947       -3.06767       -2.48500
C          3.47373       -4.39481       -2.91086
H          2.48763       -6.31432       -2.77586
H          0.76739       -5.48836       -1.14587
H          4.22657       -2.38020       -2.88710
H          4.22466       -4.73550       -3.62563
C          5.05258        1.42465       -4.16549
C          3.66173        1.46793       -4.24987
C          2.88230        0.78895       -3.31463
C          3.49175        0.04875       -2.29360
C          4.89083        0.02212       -2.20526
C          5.66667        0.70496       -3.13932
H          5.66189        1.96430       -4.89349
H          3.17671        2.04590       -5.03863
H          1.78988        0.85519       -3.35850
H          5.37541       -0.52988       -1.39457
H          6.75564        0.68109       -3.06168
C         -7.01200       -1.00585       -2.57378
C         -5.73161       -0.58226       -2.91541
C         -4.98920        0.25321       -2.06742
C         -5.58074        0.66024       -0.86639
C         -6.86459        0.23586       -0.51795
C         -7.58459       -0.60110       -1.36626
H         -7.56699       -1.65840       -3.25161
H         -5.28497       -0.91119       -3.85872
H         -5.03873        1.32161       -0.18620
H         -7.30290        0.56509        0.42676
H         -8.58771       -0.93408       -1.09264
C         -3.59594        0.65689       -2.47205
H         -3.05818       -0.24366       -2.81289
H         -3.63582        1.29962       -3.36737
C         -2.78686        1.35877       -1.39123
H         -3.09716        2.40668       -1.26653
H         -2.93108        0.88181       -0.41272
C         -1.31856        1.36211       -1.71396
O         -0.81373        1.52447       -2.81332
O         -0.91739        2.98246       -0.50640
C          0.32482        3.16903       -0.33757
O          1.24676        2.36916       -0.65322
O          0.56062       -3.07684       -0.25270
C          0.71698        4.48938        0.30608
H         -0.09725        4.80647        0.97522
H          0.75532        5.25149       -0.49044
C          2.05251        4.43099        1.03824
H          2.83842        4.13019        0.33054
H          2.00363        3.62139        1.78845
C          2.41614        5.72414        1.71105
C          3.06845        8.16458        2.96192
C          1.67112        6.19998        2.79975
C          3.49078        6.49958        1.26145
C          3.81651        7.70743        1.87869
C          1.99202        7.40426        3.42111
H          0.82222        5.61276        3.16415
H          4.08302        6.14520        0.41326
H          4.66113        8.29414        1.51064
H          1.39914        7.75290        4.26970
H          3.32203        9.10892        3.44770
107
OA9
Pd        -0.57888       -0.81160       -0.51388
P          1.91687       -1.07289       -0.15841
P         -1.46828       -2.60243        0.58646
C         -4.92755       -0.95401        3.19482
C         -3.63247       -0.44221        3.30432
C         -2.60680       -0.97451        2.52982
C         -2.85390       -2.04607        1.65547
C         -4.15373       -2.55286        1.55078
C         -5.18475       -2.00321        2.31499
H         -5.73704       -0.52671        3.78969
H         -3.42463        0.38817        3.98233
H         -1.60176       -0.54269        2.58209
H         -4.36901       -3.36999        0.85871
H         -6.19732       -2.39944        2.21679
C          1.70380       -4.44383        3.40651
C          0.52090       -3.96698        3.96783
C         -0.48407       -3.46085        3.14464
C         -0.32011       -3.42390        1.75610
C          0.86703       -3.94113        1.21243
C          1.88021       -4.44330        2.02435
H          2.50238       -4.82238        4.04736
H          0.38245       -3.97654        5.04998
H         -1.40210       -3.07002        3.58853
H          2.80392       -4.81263        1.57483
C         -3.13592       -6.09933       -1.93937
C         -2.94233       -6.26994       -0.56739
C         -2.44548       -5.22024        0.20135
C         -2.14177       -3.99099       -0.39991
C         -2.33142       -3.82502       -1.77601
C         -2.83097       -4.87905       -2.54037
H         -3.52314       -6.92392       -2.54150
H         -3.17566       -7.22627       -0.09483
H         -2.28699       -5.35641        1.27522
H         -2.09656       -2.86376       -2.23846
H         -2.97932       -4.74411       -3.61339
C          3.23653       -0.95264        4.28360
C          4.11011       -1.47484        3.32816
C          3.73078       -1.52533        1.98891
C          2.47328       -1.04905        1.59357
C          1.60324       -0.52106        2.55478
C          1.98582       -0.47509        3.89473
H          3.53453       -0.91609        5.33366
H          5.09283       -1.84533        3.62796
H          4.41663       -1.94178        1.24546
H          0.64135       -0.11860        2.22662
H          1.30142       -0.06143        4.63862
C          3.98242       -4.84621       -1.98173
C          2.75787       -4.94930       -1.32587
C          2.18611       -3.81480       -0.75848
C          2.79732       -2.55253       -0.83855
C          4.03298       -2.47947       -1.49931
C          4.62334       -3.61079       -2.05991
H          4.43480       -5.73296       -2.42909
H          2.22638       -5.89880       -1.24678
H          4.53576       -1.51338       -1.58326
H          5.58568       -3.52228       -2.56688
C          4.12559        2.44662       -2.21388
C          3.39262        1.52247       -2.96112
C          2.74695        0.46630       -2.32521
C          2.85044        0.30362       -0.93546
C          3.57212        1.24169       -0.19007
C          4.20674        2.30760       -0.82943
H          4.62235        3.28223       -2.71160
H          3.30689        1.63554       -4.04359
H          2.14497       -0.23468       -2.90935
H          3.62601        1.15161        0.89699
H          4.76475        3.03566       -0.23614
C         -3.86670        5.89223       -0.86836
C         -3.63980        4.62234       -1.38908
C         -3.43359        3.51587       -0.54988
C         -3.44959        3.72971        0.83297
C         -3.67306        5.00396        1.35995
C         -3.88570        6.08964        0.51412
H         -4.02233        6.73569       -1.54500
H         -3.62024        4.47592       -2.47291
H         -3.28777        2.89271        1.51667
H         -3.67981        5.14554        2.44294
H         -4.05860        7.08556        0.92728
C         -3.20182        2.16498       -1.17224
H         -4.07678        1.88193       -1.77990
H         -2.37080        2.24164       -1.89258
C         -2.88951        1.03357       -0.19954
H         -2.10147        1.31860        0.51274
H         -3.78365        0.75816        0.38792
C         -2.46158       -0.20992       -0.96207
O         -3.11874       -0.69203       -1.85060
O          0.36728        1.59502        0.59720
C          0.22396        1.90205       -0.60257
O         -0.14972        1.08735       -1.52974
O          0.94091       -3.94032       -0.16317
C          0.46803        3.32414       -1.06528
H         -0.47730        3.70418       -1.49158
H          1.16860        3.30336       -1.91630
C          0.95679        4.25376        0.03687
H          1.94592        3.91822        0.38494
H          0.28259        4.15136        0.90093
C          1.00733        5.68261       -0.41795
C          1.03360        8.33695       -1.35698
C         -0.15674        6.46224       -0.40451
C          2.18365        6.25670       -0.91357
C          2.19964        7.57226       -1.37745
C         -0.14711        7.77532       -0.86858
H         -1.08360        6.02423       -0.02218
H          3.10075        5.65940       -0.93221
H          3.12914        8.00417       -1.75578
H         -1.06726        8.36499       -0.84487
H          1.04560        9.36741       -1.71825
70
OA10
Pd         0.06820       -1.23747       -1.70408
H          6.85886       -0.57209        0.10889
C          5.80195       -0.84456        0.13857
C          3.08719       -1.54033        0.21543
C          5.05892       -0.63958        1.30014
C          5.18814       -1.39362       -0.98826
C          3.83763       -1.73013       -0.95383
C          3.70888       -0.98820        1.34153
H          5.53307       -0.20781        2.18426
H          3.13499       -0.83171        2.25867
H          0.64367        5.20194        1.23412
C          0.20475        4.28065        0.84720
C         -0.91644        1.89220       -0.16086
C          0.77589        3.05166        1.16961
C         -0.92197        4.32390        0.02830
C         -1.46989        3.14330       -0.47114
C          0.21593        1.87852        0.67283
H         -1.37657        5.28165       -0.23103
H         -2.34506        3.19334       -1.12324
O          0.86023        0.68295        0.94814
P         -1.56407        0.29345       -0.84456
C         -2.61566       -0.28418        0.55777
C         -4.16783       -1.26571        2.67514
C         -2.65006       -1.65488        0.83768
C         -3.36240        0.59294        1.35794
C         -4.13569        0.10424        2.40808
C         -3.42353       -2.14398        1.88966
H         -2.04775       -2.33711        0.22751
H         -3.33376        1.66855        1.15932
H         -4.71373        0.79623        3.02457
H         -3.43313       -3.21497        2.10281
H         -4.76941       -1.64726        3.50284
C         -2.79807        0.90709       -2.07130
C         -4.53165        1.84706       -4.07016
C         -2.29466        1.35875       -3.30154
C         -4.18242        0.91508       -1.86440
C         -5.04240        1.37709       -2.86270
C         -3.15193        1.83845       -4.28644
H         -1.21617        1.32241       -3.48415
H         -4.59979        0.55206       -0.92297
H         -6.12079        1.36863       -2.69030
H         -2.74258        2.19315       -5.23448
H         -5.20660        2.20983       -4.84789
P          1.31595       -2.03661        0.17953
C          0.67539       -1.49476        1.81606
C         -0.72664       -0.52463        4.04999
C          0.26604       -2.35968        2.83739
C          0.38400       -0.12620        1.95834
C         -0.31722        0.36362        3.05621
C         -0.42596       -1.88131        3.94994
H          0.46971       -3.42923        2.74670
H         -0.55304        1.42766        3.12158
H         -0.74460       -2.57395        4.73083
H         -1.28690       -0.14630        4.90737
C          1.40962       -3.86193        0.39044
C          1.41823       -6.64796        0.68858
C          2.41788       -4.49201        1.13264
C          0.41438       -4.64384       -0.20964
C          0.41406       -6.02952       -0.05564
C          2.42206       -5.87790        1.27806
H          3.20537       -3.89256        1.59839
H         -0.35302       -4.15156       -0.81716
H         -0.36620       -6.62891       -0.52905
H          3.21415       -6.36047        1.85458
H          1.42474       -7.73390        0.80262
C          0.30987       -1.71827       -3.55021
O          0.43376       -2.02447       -4.66230
H          5.76237       -1.55167       -1.90342
H          1.66413        2.97986        1.79941
H          3.34994       -2.14168       -1.84252
105
OA11
Pd        -0.49436        0.71388        0.27092
P         -1.83237       -0.46755       -1.29368
C         -0.36044       -4.01950       -3.91319
C         -1.18903       -4.28090       -2.82288
C         -1.67768       -3.23316       -2.04069
C         -1.33054       -1.90897       -2.33074
C         -0.48639       -1.65534       -3.42327
C         -0.01618       -2.69964       -4.21392
H          0.01185       -4.84034       -4.52959
H         -1.47147       -5.30872       -2.58363
H         -2.34957       -3.45500       -1.20903
H         -0.19695       -0.62455       -3.64168
H          0.62911       -2.48224       -5.06905
C         -5.45028       -1.83486        1.28302
C         -4.16020       -2.26810        1.58426
C         -3.10584       -1.90555        0.74874
C         -3.30842       -1.08835       -0.37950
C         -4.61388       -0.66348       -0.65065
C         -5.68132       -1.03963        0.16353
H         -6.27504       -2.11623        1.94031
H         -3.96935       -2.87108        2.47253
H         -4.79456       -0.01568       -1.51072
H         -6.69047       -0.69870       -0.07234
C         -3.52759        2.44613       -4.48674
C         -2.85896        2.92517       -3.36033
C         -2.37267        2.03441       -2.40473
C         -2.54753        0.65492       -2.56690
C         -3.22354        0.18012       -3.70042
C         -3.71245        1.07205       -4.65333
H         -3.90546        3.14256       -5.23873
H         -2.70207        3.99754       -3.22286
H         -1.82573        2.40194       -1.53160
H         -3.36313       -0.89546       -3.84172
H         -4.23787        0.69231       -5.53235
C          2.91289        2.05741        4.30293
C          2.17135        2.57132        3.24110
C          2.55779        3.75698        2.59905
C          3.70041        4.41957        3.05854
C          4.44289        3.91183        4.12541
C          4.05463        2.72614        4.74682
H          2.59641        1.13029        4.78641
H          1.27164        2.04606        2.90102
H          4.01360        5.34783        2.57175
H          5.33136        4.44546        4.47014
H          4.63699        2.32262        5.57790
C          1.79909        4.24703        1.39510
H          0.71537        4.17042        1.56062
H          2.01153        5.31075        1.20995
C          2.17388        3.42539        0.17027
H          3.22792        3.55758       -0.11800
H          2.07323        2.34862        0.40666
C          1.30586        3.58908       -1.02795
O          0.19544        4.03011       -1.09918
O          1.98795        3.14167       -2.18279
C          1.35542        2.24614       -3.01680
O          0.54940        1.44932       -2.60816
C          1.81941        2.39878       -4.45285
C          1.25663        1.24551       -5.27484
H          1.54957        1.35309       -6.32867
H          1.63460        0.27712       -4.91557
H          0.15876        1.21614       -5.22510
C          1.25783        3.73517       -4.95682
H          1.65523        4.58145       -4.38068
H          1.53072        3.88099       -6.01196
H          0.16053        3.75886       -4.88500
C          3.34818        2.41301       -4.51680
H          3.77824        1.47973       -4.12330
H          3.67643        2.51424       -5.56133
H          3.77057        3.24886       -3.94505
C         -0.97620        2.13496        1.42594
O         -1.50647        2.93615        2.07935
O         -1.79174       -2.24582        0.99566
C         -1.44529       -3.31797        1.79265
C         -0.51063       -5.44977        3.30513
C         -2.09048       -4.55158        1.71283
C         -0.30865       -3.13015        2.59784
C          0.14414       -4.21984        3.35148
C         -1.62242       -5.61607        2.48047
H          1.02706       -4.10110        3.98365
H         -2.12778       -6.58187        2.42359
H         -0.14182       -6.28383        3.90442
H         -2.95242       -4.67157        1.05398
P          0.44986       -1.44742        2.60663
C          1.83784       -1.67776        3.80235
C          3.84196       -1.85342        5.76621
C          3.17023       -1.91926        3.44176
C          1.52702       -1.52245        5.16346
C          2.51652       -1.62289        6.13851
C          4.16423       -1.99880        4.41751
H          3.43634       -2.04307        2.38914
H          0.49337       -1.31554        5.45731
H          2.25458       -1.50524        7.19221
H          5.19905       -2.18106        4.11950
H          4.62251       -1.91674        6.52709
C          1.33510       -1.44834        0.98305
C          2.61065       -1.21820       -1.51526
C          1.26228       -2.48558        0.04301
C          2.08325       -0.29744        0.65888
C          2.71476       -0.18717       -0.58209
C          1.89745       -2.37150       -1.19253
H          0.70071       -3.39444        0.27035
H          2.20928        0.48903        1.41022
H          3.28789        0.71353       -0.81946
H          1.81341       -3.18646       -1.91466
H          3.08809       -1.12475       -2.49391
105
TS_OA11-12
Pd        -0.79917        0.87301       -0.22933
P         -2.53114       -0.62362       -1.19023
C         -1.35888       -4.54434       -3.37324
C         -2.26565       -4.61061       -2.31597
C         -2.66672       -3.44643       -1.66092
C         -2.14807       -2.20400       -2.04217
C         -1.23074       -2.14478       -3.10285
C         -0.85236       -3.30545       -3.77168
H         -1.04915       -5.45593       -3.88803
H         -2.67190       -5.57465       -2.00116
H         -3.39994       -3.50510       -0.85330
H         -0.80622       -1.17836       -3.38839
H         -0.14294       -3.24403       -4.60096
C         -5.59886       -1.53098        2.16198
C         -4.30599       -2.04698        2.21970
C         -3.42961       -1.80876        1.16350
C         -3.81685       -1.05358        0.04168
C         -5.11794       -0.53676        0.01712
C         -6.00725       -0.77781        1.06290
H         -6.28437       -1.71116        2.99191
H         -3.96869       -2.62080        3.08410
H         -5.43608        0.06619       -0.83606
H         -7.01813       -0.36983        1.02003
C         -4.79725        1.77090       -4.45274
C         -3.91758        2.41095       -3.58100
C         -3.24302        1.67831       -2.60439
C         -3.45063        0.29728       -2.48804
C         -4.33355       -0.33990       -3.37231
C         -5.00332        0.39394       -4.34836
H         -5.32120        2.34446       -5.22024
H         -3.74763        3.48632       -3.66236
H         -2.53950        2.17867       -1.92903
H         -4.49421       -1.41908       -3.29497
H         -5.68869       -0.11097       -5.03241
C          2.42416        1.74527        4.86153
C          1.64587        2.05893        3.74993
C          1.62228        3.36170        3.22895
C          2.38892        4.34413        3.86235
C          3.16321        4.03713        4.98235
C          3.18766        2.73651        5.48148
H          2.43435        0.72233        5.24584
H          1.03510        1.28099        3.27540
H          2.37949        5.36514        3.47053
H          3.75413        4.81956        5.46366
H          3.79847        2.49328        6.35319
C          0.82817        3.65423        1.98604
H         -0.20162        3.28221        2.10280
H          0.74254        4.73750        1.81779
C          1.46135        2.98974        0.77316
H          2.36555        3.54169        0.45805
H          1.80448        1.97373        1.00940
C          0.57354        2.92033       -0.43533
O         -0.28926        3.67645       -0.81048
O          1.54704        2.40986       -1.57719
C          1.05899        1.61467       -2.48944
O          0.05887        0.90527       -2.31538
C          1.76660        1.67553       -3.83465
C          1.43205        0.43288       -4.65300
H          1.94859        0.46885       -5.62291
H          1.74194       -0.48757       -4.13577
H          0.35305        0.36002       -4.84451
C          1.20368        2.92654       -4.52707
H          1.41510        3.83354       -3.94414
H          1.65765        3.04136       -5.52215
H          0.11411        2.85246       -4.65687
C          3.27649        1.82194       -3.65419
H          3.70907        0.95642       -3.13200
H          3.76593        1.89711       -4.63608
H          3.52716        2.72063       -3.07684
C         -1.31242        1.17798        1.55925
O         -1.95135        1.20050        2.52863
O         -2.11498       -2.22503        1.17512
C         -1.74211       -3.37256        1.84940
C         -0.79587       -5.67486        3.07709
C         -2.49124       -4.54730        1.77824
C         -0.51284       -3.32052        2.52450
C         -0.05475       -4.49653        3.13398
C         -2.01480       -5.69844        2.39962
H          0.89723       -4.48309        3.66941
H         -2.59965       -6.61859        2.34753
H         -0.41925       -6.57712        3.56177
H         -3.44436       -4.55121        1.24615
P          0.33286       -1.68290        2.63358
C          1.65726       -2.05865        3.86235
C          3.53156       -2.53396        5.90323
C          2.97119       -2.43318        3.55070
C          1.29948       -1.92412        5.21366
C          2.22316       -2.17244        6.22645
C          3.90195       -2.65991        4.56477
H          3.27199       -2.54943        2.50676
H          0.28137       -1.61529        5.46983
H          1.92448       -2.06776        7.27169
H          4.92378       -2.94524        4.30520
H          4.26255       -2.71433        6.69398
C          1.26313       -1.60935        1.04585
C          2.67503       -1.27258       -1.36181
C          0.97266       -2.40855       -0.06746
C          2.25411       -0.61969        0.92297
C          2.95741       -0.45398       -0.26689
C          1.67973       -2.24214       -1.25925
H          0.19919       -3.17922       -0.00929
H          2.49431        0.01292        1.78425
H          3.72530        0.32058       -0.33800
H          1.45012       -2.88591       -2.11087
H          3.23770       -1.16245       -2.29206
105
OA12
Pd        -0.69421        1.48851       -0.31731
P         -2.08892       -0.28436       -1.47383
C         -0.43690       -4.06037       -3.56669
C         -1.54024       -4.19414       -2.72401
C         -2.05241       -3.08222       -2.05653
C         -1.45133       -1.82915       -2.22240
C         -0.32942       -1.70156       -3.05219
C          0.16545       -2.81267       -3.72910
H         -0.04412       -4.93185       -4.09481
H         -2.01461       -5.16902       -2.59231
H         -2.93272       -3.19042       -1.41778
H          0.14533       -0.72260       -3.16108
H          1.03702       -2.70302       -4.37854
C         -5.59686       -1.19177        1.39042
C         -4.33963       -1.75185        1.61389
C         -3.32886       -1.54726        0.67658
C         -3.54720       -0.76455       -0.47438
C         -4.81809       -0.21317       -0.66948
C         -5.84393       -0.43327        0.24875
H         -6.38589       -1.34729        2.12837
H         -4.14092       -2.32060        2.52194
H         -5.00081        0.40686       -1.54990
H         -6.82984        0.00049        0.07699
C         -3.89363        1.88122       -5.15726
C         -3.19654        2.60349       -4.19072
C         -2.65524        1.95223       -3.08223
C         -2.81207        0.56813       -2.93292
C         -3.50947       -0.15315       -3.91342
C         -4.04978        0.50106       -5.01726
H         -4.31173        2.39263       -6.02674
H         -3.06280        3.68144       -4.29961
H         -2.09261        2.52513       -2.33868
H         -3.62525       -1.23601       -3.81247
H         -4.59061       -0.06982       -5.77472
C          5.07218        2.38031        3.31768
C          3.95821        2.18306        2.50351
C          2.68047        2.55613        2.93596
C          2.54632        3.13849        4.20235
C          3.65794        3.33955        5.01833
C          4.92597        2.95856        4.57844
H          6.06073        2.07528        2.96694
H          4.06998        1.72790        1.51423
H          1.55167        3.42786        4.55611
H          3.53394        3.79232        6.00477
H          5.79800        3.11177        5.21773
C          1.49170        2.34433        2.04320
H          1.70365        1.52580        1.33909
H          0.62283        2.02352        2.64264
C          1.13668        3.57206        1.22354
H          0.72350        4.38235        1.84859
H          2.03260        3.98204        0.73220
C          0.15354        3.35126        0.09262
O         -0.22778        4.21149       -0.65130
O          2.22201        2.28523       -1.17211
C          1.54652        2.02031       -2.17557
O          0.33887        1.54895       -2.15446
C          2.07251        2.31817       -3.58967
C          1.67279        1.21366       -4.56583
H          2.05162        1.43716       -5.57521
H          2.09123        0.23902       -4.26602
H          0.58038        1.10919       -4.62635
C          1.40502        3.63571       -4.00417
H          1.66003        4.44587       -3.30514
H          1.73541        3.93667       -5.01027
H          0.31005        3.53515       -4.01427
C          3.58647        2.48910       -3.56397
H          4.09431        1.55852       -3.26970
H          3.96002        2.77247       -4.55978
H          3.88566        3.26211       -2.84513
C         -1.64098        1.45970        1.31382
O         -2.28285        1.35099        2.26481
O         -2.03864       -2.00006        0.80340
C         -1.65169       -2.94044        1.74015
C         -0.67131       -4.80288        3.54652
C         -2.37710       -4.10610        1.98023
C         -0.40722       -2.70512        2.34556
C          0.06373       -3.65277        3.26166
C         -1.88171       -5.03508        2.89384
H          1.02737       -3.48558        3.74950
H         -2.44634       -5.94858        3.08900
H         -0.28798       -5.52946        4.26491
H         -3.31541       -4.28431        1.45234
P          0.49322       -1.18530        1.81913
C          1.87419       -1.10874        3.03769
C          3.89904       -0.73000        4.94725
C          3.18061       -1.55126        2.78707
C          1.60037       -0.47310        4.25913
C          2.60114       -0.29249        5.21000
C          4.18390       -1.36014        3.73687
H          3.42003       -2.04073        1.83981
H          0.58931       -0.10085        4.45642
H          2.37344        0.21611        6.14914
H          5.19953       -1.70151        3.52422
H          4.69099       -0.56501        5.68060
C          1.36997       -1.80461        0.31956
C          2.96762       -2.56871       -1.85844
C          1.46439       -3.15264       -0.05214
C          2.05088       -0.84309       -0.44036
C          2.85422       -1.22239       -1.51362
C          2.25785       -3.52822       -1.13589
H          0.92933       -3.91975        0.51408
H          1.97336        0.21914       -0.19000
H          3.39136       -0.45351       -2.07472
H          2.32324       -4.58240       -1.41521
H          3.59749       -2.87086       -2.69852
103
TS_DC1-2
Pd         0.24013       -0.96571       -0.69969
P         -2.58994        0.48692       -1.01162
P          1.52201        0.88386       -0.19665
C          4.50293       -0.57075        3.05149
C          3.20015       -1.06836        2.97909
C          2.32885       -0.61126        1.99466
C          2.74661        0.36770        1.07500
C          4.05619        0.85311        1.14751
C          4.92721        0.38461        2.13202
H          5.18779       -0.93566        3.81978
H          2.86006       -1.82395        3.69006
H          1.31123       -1.01358        1.93255
H          4.41662        1.58151        0.41949
H          5.95058        0.76543        2.16846
C         -1.54807        3.65054        1.90778
C         -0.63647        2.95253        2.69711
C          0.32584        2.13958        2.09696
C          0.38427        2.01028        0.70670
C         -0.55281        2.71792       -0.07008
C         -1.50713        3.54344        0.51880
H         -2.30804        4.28180        2.37238
H         -0.67294        3.03585        3.78424
H          1.03753        1.59152        2.71813
H         -2.22226        4.07815       -0.10960
C          3.60077        3.90107       -3.03389
C          3.57708        4.13955       -1.65883
C          2.96694        3.22527       -0.80267
C          2.39430        2.05182       -1.31373
C          2.39970        1.82930       -2.69428
C          3.00325        2.75134       -3.54859
H          4.07311        4.62196       -3.70463
H          4.02489        5.04817       -1.25108
H          2.92366        3.43253        0.27027
H          1.90276        0.94855       -3.10242
H          2.99698        2.57142       -4.62587
C         -5.27000        2.02942        2.46107
C         -5.44418        2.57614        1.18866
C         -4.66819        2.12701        0.12092
C         -3.70354        1.12816        0.31428
C         -3.52493        0.59294        1.59879
C         -4.31160        1.03631        2.66151
H         -5.87904        2.38233        3.29619
H         -6.19121        3.35641        1.02530
H         -4.81034        2.56512       -0.87119
H         -2.74615       -0.15920        1.76014
H         -4.16281        0.61099        3.65689
C         -2.41261        3.93674       -4.15836
C         -1.40437        3.77680       -3.21114
C         -1.50543        2.75885       -2.26637
C         -2.59933        1.87680       -2.23516
C         -3.59440        2.05887       -3.20669
C         -3.51091        3.07752       -4.15442
H         -2.33510        4.73052       -4.90357
H         -0.52064        4.41697       -3.19493
H         -4.44449        1.37137       -3.22643
H         -4.30096        3.19190       -4.89874
C         -5.08567       -2.73553       -3.23520
C         -3.72218       -2.56353       -3.48038
C         -3.00964       -1.58051       -2.79937
C         -3.65370       -0.74102       -1.87731
C         -5.02182       -0.92150       -1.63640
C         -5.73149       -1.91565       -2.31066
H         -5.64285       -3.51444       -3.75988
H         -3.20731       -3.20815       -4.19564
H         -1.93490       -1.46391       -2.97213
H         -5.53558       -0.28916       -0.90730
H         -6.79678       -2.04998       -2.11008
C          5.42223       -0.04140       -2.33430
C          4.45384       -0.89121       -2.87141
C          4.18902       -2.13632       -2.28989
C          4.91109       -2.50418       -1.14585
C          5.88476       -1.66433       -0.61286
C          6.14634       -0.43009       -1.20937
H          5.60804        0.92997       -2.79941
H          3.89311       -0.58792       -3.76004
H          4.70973       -3.47034       -0.67340
H          6.43924       -1.97128        0.27672
H          6.90775        0.23189       -0.78998
C          3.12703       -3.04607       -2.84527
H          2.95125       -2.82452       -3.90790
H          3.46176       -4.09300       -2.78428
C          1.80266       -2.92252       -2.09132
H          1.06821       -3.66319       -2.44852
H          1.93054       -3.10988       -1.01566
C          1.15081       -1.56196       -2.32268
O          1.09236       -1.04838       -3.41349
O         -1.00458       -1.48435        1.27094
C         -1.34080       -2.55040        0.67866
O         -0.91353       -2.82692       -0.49523
C         -2.31881       -3.52718        1.33102
C         -3.68790       -3.28045        0.68619
H         -4.43946       -3.96556        1.10835
H         -4.03631       -2.25135        0.86760
H         -3.65071       -3.43788       -0.40162
C         -1.87439       -4.96215        1.05167
H         -0.88561       -5.16971        1.48754
H         -2.58870       -5.67699        1.48775
H         -1.80980       -5.15168       -0.02735
C         -2.40011       -3.27537        2.83293
H         -2.74638       -2.25662        3.05388
H         -3.10194       -3.98278        3.30037
H         -1.42102       -3.39994        3.31735
O         -0.41800        2.57927       -1.42905
103
DC2
Pd        -0.52674       -0.93554       -0.52362
C         -2.22447       -6.26929        1.25670
C         -1.23673       -5.96511        2.19105
C         -0.74915       -4.66220        2.30146
C         -1.24710       -3.65559        1.46814
C         -2.22819       -3.97196        0.51503
C         -2.72144       -5.26913        0.41855
H         -2.60246       -7.29011        1.17321
H         -0.83716       -6.74707        2.83975
H          0.02884       -4.43398        3.03335
H         -2.59828       -3.18639       -0.15307
H         -3.48800       -5.50365       -0.32239
C         -4.09501        0.60285        3.36221
C         -4.28798       -0.77164        3.22790
C         -3.27105       -1.57622        2.71489
C         -2.04491       -1.01725        2.34177
C         -1.87406        0.36690        2.48748
C         -2.88339        1.18080        2.98761
H         -4.89607        1.23413        3.75065
H         -5.23877       -1.22146        3.51830
H         -3.43239       -2.65063        2.60026
H         -2.71662        2.25688        3.06340
C          2.65489       -1.47802        4.69513
C          1.36175       -1.82651        5.08759
C          0.36485       -1.99222        4.12971
C          0.65752       -1.82361        2.76769
C          1.95824       -1.48442        2.38029
C          2.95090       -1.30896        3.34376
H          3.43247       -1.33096        5.44737
H          1.12528       -1.95667        6.14564
H         -0.65426       -2.24024        4.44102
H          2.18181       -1.34074        1.32115
H          3.95996       -1.02683        3.03589
P         -0.67371       -1.92060        1.51402
C          2.70202       -0.14527       -6.79482
C          2.45878       -0.99911       -5.71813
C          1.40631       -0.75155       -4.83146
C          0.60169        0.37904       -5.04073
C          0.84284        1.23039       -6.11636
C          1.89383        0.97174       -6.99853
H          3.52595       -0.35682       -7.47999
H          3.09326       -1.87711       -5.56619
H         -0.22060        0.57256       -4.34508
H          0.19856        2.09948       -6.27425
H          2.07980        1.63747       -7.84387
C          1.13959       -1.64808       -3.65497
H          0.05748       -1.83629       -3.57535
H          1.63172       -2.62378       -3.78318
C          1.61099       -1.00904       -2.34299
H          2.71167       -0.97112       -2.29027
H          1.23224        0.02188       -2.29236
C          1.11522       -1.81606       -1.14199
O          1.63919       -2.83135       -0.75832
O         -1.33513       -0.03824       -2.41318
C         -2.40353        0.31419       -1.80432
O         -2.51235        0.19315       -0.54936
C         -3.61299        0.77559       -2.61360
C         -4.36844        1.86185       -1.85201
H         -5.30234        2.11877       -2.37518
H         -4.61701        1.52617       -0.83641
H         -3.76773        2.77836       -1.76231
C         -3.19831        1.26489       -3.99657
H         -2.69060        0.47508       -4.56681
H         -4.08100        1.58649       -4.57038
H         -2.50993        2.12068       -3.92829
C         -4.50882       -0.46462       -2.75011
H         -4.82505       -0.82998       -1.76247
H         -5.41151       -0.22487       -3.33259
H         -3.98215       -1.28185       -3.26545
O         -0.69928        0.90042        1.99473
C          0.21895        1.52186        2.81034
C          2.20929        2.78214        4.27844
C          1.35088        2.01578        2.13253
C          0.07973        1.63882        4.19055
C          1.08462        2.27259        4.92169
C          2.33875        2.64774        2.89540
H         -0.79775        1.22371        4.68863
H          0.98086        2.36159        6.00486
H          3.23084        3.03484        2.39808
H          2.99180        3.28306        4.85062
P          1.52951        1.58895        0.34779
C          0.34874        2.71666       -0.50092
C         -1.44573        4.31104       -1.95980
C         -0.62361        3.47835        0.15821
C          0.39980        2.75568       -1.90337
C         -0.48101        3.55441       -2.62590
C         -1.51553        4.26671       -0.56800
H         -0.67655        3.47078        1.24923
H          1.15059        2.16819       -2.44108
H         -0.41440        3.57884       -3.71607
H         -2.26922        4.85487       -0.03951
H         -2.14601        4.92953       -2.52576
C          3.15313        2.36809       -0.04761
C          5.70697        3.40287       -0.58552
C          4.28765        1.54591        0.01750
C          3.31567        3.71621       -0.39697
C          4.58398        4.22725       -0.66701
C          5.55740        2.06014       -0.24025
H          4.16926        0.48770        0.27223
H          2.44151        4.36986       -0.45663
H          4.69705        5.27878       -0.93965
H          6.43091        1.40743       -0.18310
H          6.69896        3.80649       -0.79806
103
TS_DC2-3
Pd        -0.34455       -2.12002        0.10601
C         -3.30840       -6.99706        1.65732
C         -2.61110       -6.71909        2.83212
C         -1.98272       -5.48506        2.99993
C         -2.04483       -4.52562        1.98323
C         -2.72699       -4.81620        0.79004
C         -3.36428       -6.04526        0.63802
H         -3.80061       -7.96345        1.53087
H         -2.55302       -7.46705        3.62536
H         -1.43363       -5.27797        3.92129
H         -2.74434       -4.08074       -0.02423
H         -3.89612       -6.26336       -0.28996
C         -4.65248        0.00451        3.50532
C         -4.97703       -1.33521        3.29521
C         -4.00070       -2.23296        2.86004
C         -2.69138       -1.79829        2.63990
C         -2.39341       -0.44148        2.83205
C         -3.35710        0.46194        3.26630
H         -5.41701        0.70721        3.84148
H         -5.99500       -1.68629        3.47149
H         -4.25648       -3.28334        2.69950
H         -3.09176        1.51246        3.39880
C          1.41339       -2.44168        5.82643
C          0.06132       -2.74757        5.98776
C         -0.75521       -2.91125        4.87117
C         -0.21957       -2.79447        3.57913
C          1.13838       -2.49090        3.42721
C          1.94895       -2.31040        4.54678
H          2.04784       -2.29339        6.70257
H         -0.36403       -2.84303        6.98896
H         -1.82252       -3.11178        5.00303
H          1.55154       -2.36547        2.42240
H          3.00155       -2.05183        4.41538
P         -1.29564       -2.86341        2.09519
C          1.41571       -0.35269       -6.04156
C          1.57247       -1.24431       -4.97992
C          0.47669       -1.61865       -4.19487
C         -0.78178       -1.07593       -4.49003
C         -0.93950       -0.18408       -5.54787
C          0.15997        0.18199       -6.32724
H          2.27959       -0.07434       -6.64932
H          2.55993       -1.65924       -4.75732
H         -1.63494       -1.37132       -3.87172
H         -1.92838        0.22533       -5.76936
H          0.03718        0.87902       -7.15885
C          0.62972       -2.50804       -2.99030
H         -0.27071       -3.12712       -2.86942
H          1.49238       -3.18202       -3.10260
C          0.79813       -1.63212       -1.76128
H          1.77760       -1.13558       -1.69451
H          0.03284       -0.83882       -1.74322
C          1.29706       -2.87022       -0.28424
O          2.31024       -3.44673       -0.35073
O         -2.50373       -2.39923       -1.71618
C         -2.81040       -1.36852       -1.08297
O         -2.08096       -0.84716       -0.15877
C         -4.13657       -0.65280       -1.39525
C         -4.41801        0.46149       -0.39568
H         -5.36369        0.97109       -0.64185
H         -4.50285        0.06440        0.62615
H         -3.61187        1.20800       -0.38967
C         -4.03076       -0.07657       -2.80922
H         -3.86035       -0.87387       -3.54731
H         -4.95879        0.44877       -3.08436
H         -3.20195        0.64522       -2.88495
C         -5.25202       -1.69832       -1.35151
H         -5.35758       -2.12462       -0.34067
H         -6.21980       -1.24993       -1.62522
H         -5.03801       -2.52345       -2.04394
O         -1.12282       -0.04460        2.47897
C         -0.27269        0.58562        3.35680
C          1.63551        1.79562        4.96640
C          0.89367        1.09818        2.75592
C         -0.49229        0.66886        4.72867
C          0.47214        1.27849        5.53126
C          1.84170        1.70128        3.58908
H         -1.39827        0.24441        5.16440
H          0.30832        1.33954        6.60903
H          2.75901        2.10169        3.15127
H          2.38674        2.27542        5.59581
P          1.14047        0.74595        0.96480
C         -0.03291        1.88896        0.12562
C         -1.86878        3.45964       -1.30925
C         -0.97619        2.67392        0.79781
C         -0.02150        1.90381       -1.27869
C         -0.92846        2.68471       -1.98973
C         -1.88593        3.45426        0.08452
H         -0.99325        2.68788        1.89042
H          0.71315        1.30536       -1.82648
H         -0.90275        2.68003       -3.08179
H         -2.61592        4.06163        0.62477
H         -2.58768        4.06489       -1.86528
C          2.76893        1.54653        0.65267
C          5.32923        2.61007        0.22129
C          3.90190        0.72035        0.68879
C          2.93510        2.91288        0.38564
C          4.20747        3.43880        0.16909
C          5.17531        1.24902        0.48321
H          3.77838       -0.35147        0.87740
H          2.06027        3.56756        0.34774
H          4.32503        4.50444       -0.03931
H          6.04837        0.59411        0.51630
H          6.32448        3.02542        0.05056
103
DC3=CD1=AF7
Pd         0.26692       -1.27302       -0.75500
C         -1.94412       -6.41725        1.44298
C         -0.97421       -5.94060        2.32225
C         -0.64049       -4.58660        2.33398
C         -1.27596       -3.69350        1.45930
C         -2.23411       -4.18308        0.55457
C         -2.56995       -5.53511        0.56183
H         -2.20581       -7.47730        1.43780
H         -0.46960       -6.62448        3.00769
H          0.12380       -4.23067        3.02748
H         -2.69834       -3.49716       -0.15710
H         -3.32123       -5.90314       -0.13990
C         -4.32403        0.62841        2.94568
C         -4.55126       -0.72081        2.67257
C         -3.52612       -1.51508        2.16070
C         -2.25951       -0.97300        1.92312
C         -2.06331        0.39410        2.16983
C         -3.07912        1.19563        2.68452
H         -5.12646        1.25098        3.34536
H         -5.53131       -1.16095        2.86309
H         -3.70544       -2.57314        1.95979
H         -2.89087        2.25732        2.85618
C          1.94971       -1.11856        5.02889
C          0.64519       -1.57645        5.22529
C         -0.17457       -1.84063        4.13133
C          0.30778       -1.66947        2.82427
C          1.61833       -1.21692        2.63932
C          2.43363       -0.93607        3.73571
H          2.58535       -0.89379        5.88777
H          0.26051       -1.71735        6.23763
H         -1.20188       -2.18176        4.29078
H          1.98971       -1.04744        1.62460
H          3.44564       -0.55829        3.57400
P         -0.78881       -1.92750        1.36708
C          1.69314       -0.18778       -7.18003
C          1.33536       -0.91934       -6.04713
C          0.57538       -0.33844       -5.02634
C          0.19071        1.00349       -5.16396
C          0.54434        1.73623       -6.29395
C          1.29851        1.14280       -7.30801
H          2.28230       -0.66170       -7.96838
H          1.64562       -1.96392       -5.95363
H         -0.39800        1.46999       -4.36790
H          0.22524        2.77697       -6.38910
H          1.57523        1.71598       -8.19518
C          0.21260       -1.10109       -3.77704
H         -0.86490       -0.98861       -3.57493
H          0.39350       -2.17612       -3.92889
C          1.01020       -0.57830       -2.59768
H          2.09036       -0.75506       -2.71770
H          0.83310        0.49783       -2.44640
C          1.64661       -2.51190       -0.66978
O          2.49060       -3.29554       -0.60515
O         -2.61214       -1.67166       -1.19005
C         -2.40639       -0.46118       -1.36633
O         -1.26695        0.12149       -1.16853
C         -3.52549        0.47731       -1.85105
C         -3.89586        1.40507       -0.69296
H         -4.65699        2.13539       -1.01174
H         -4.31334        0.83481        0.15046
H         -3.01633        1.96013       -0.33516
C         -3.01046        1.30975       -3.02499
H         -2.72605        0.67276       -3.87769
H         -3.79065        2.00247       -3.37851
H         -2.13180        1.90091       -2.73096
C         -4.74080       -0.34207       -2.26684
H         -5.11075       -0.95290       -1.43208
H         -5.55512        0.31922       -2.60123
H         -4.49908       -1.02997       -3.08915
O         -0.84493        0.91354        1.79093
C         -0.02556        1.60034        2.65848
C          1.82742        2.93111        4.23941
C          1.12673        2.13395        2.04961
C         -0.25459        1.71591        4.02667
C          0.68122        2.38706        4.81360
C          2.04683        2.79691        2.86781
H         -1.13976        1.26363        4.47585
H          0.50953        2.47281        5.88851
H          2.95707        3.20661        2.42428
H          2.55679        3.45699        4.85769
P          1.40194        1.70972        0.27517
C          0.40247        2.96284       -0.62748
C         -1.18270        4.70560       -2.16560
C         -0.68780        3.62881       -0.05538
C          0.68331        3.17926       -1.98704
C         -0.09696        4.04803       -2.74568
C         -1.47388        4.49108       -0.81989
H         -0.92528        3.48155        1.00112
H          1.53144        2.67215       -2.45756
H          0.14507        4.20693       -3.79914
H         -2.32147        5.00048       -0.35552
H         -1.79941        5.38127       -2.76140
C          3.12179        2.31311        0.01265
C          5.80697        3.05614       -0.33403
C          4.14105        1.35038        0.04167
C          3.46748        3.65545       -0.20361
C          4.80044        4.02238       -0.37765
C          5.47587        1.71856       -0.12279
H          3.87889        0.29707        0.18581
H          2.68395        4.41746       -0.23465
H          5.05657        5.07068       -0.54586
H          6.25767        0.95673       -0.09885
H          6.85035        3.34663       -0.47242
87
DC4
Pd        -0.39481        0.79412        0.08613
C         -2.47485        2.46123       -2.34403
H         -1.57942        2.17271       -2.91481
H         -2.53532        3.55932       -2.39078
C         -2.27448        2.07495       -0.87175
H         -2.35977        0.96343       -0.77944
H         -3.07122        2.46341       -0.21783
C         -0.95374        2.62762       -0.33239
O         -0.55215        3.74817       -0.34836
H          3.45807       -4.52006       -2.85997
C          2.68102       -3.98775       -2.30862
C          0.69040       -2.62715       -0.89545
C          1.79405       -4.69628       -1.49522
C          2.57730       -2.60179       -2.41422
C          1.58636       -1.92205       -1.70725
C          0.80229       -4.02101       -0.78906
H          1.87588       -5.78141       -1.41141
H          0.11263       -4.57885       -0.14917
H          4.46877       -3.65927        1.17360
C          3.97189       -2.68760        1.17399
C          2.67689       -0.20641        1.15574
C          2.75472       -2.54624        1.83750
C          4.55586       -1.60298        0.52077
C          3.90775       -0.37034        0.50736
C          2.11987       -1.30731        1.82880
H          5.51254       -1.71862        0.01035
H          4.35213        0.47241       -0.02640
O          0.93436       -1.06313        2.49062
P          1.67210        1.30665        1.00109
P         -0.60917       -1.69947       -0.00382
C          2.64912        2.42272       -0.05865
C          4.21509        4.02138       -1.73113
C          2.40503        2.45342       -1.43747
C          3.67915        3.20614        0.48029
C          4.45735        4.00211       -0.35749
C          3.18831        3.24705       -2.27147
H          1.58488        1.85858       -1.85456
H          3.87275        3.19459        1.55591
H          5.25614        4.61257        0.06656
H          2.99049        3.26998       -3.34422
H          4.82411        4.64979       -2.38298
C          1.63314        2.10684        2.63971
C          1.57352        3.42704        5.10033
C          2.21796        1.51689        3.76634
C          1.01819        3.36375        2.74972
C          0.99326        4.01885        3.97717
C          2.18574        2.17971        4.99241
H          2.70953        0.54538        3.68845
H          0.57544        3.83727        1.87011
H          0.52081        4.99924        4.05614
H          2.64832        1.71859        5.86658
H          1.55228        3.94331        6.06146
C         -0.75943       -2.54517        1.62010
C         -0.97807       -3.69498        4.17549
C         -1.68552       -3.56795        1.86890
C          0.05363       -2.12064        2.68302
C         -0.05061       -2.67895        3.95146
C         -1.78994       -4.14280        3.13406
H         -2.34066       -3.90783        1.06294
H          0.59315       -2.30546        4.74888
H         -2.51586       -4.93803        3.30792
H         -1.06566       -4.13653        5.16916
C         -2.17820       -2.11996       -0.85358
C         -4.63219       -2.58710       -2.11953
C         -3.36182       -1.55416       -0.34796
C         -2.23665       -2.91207       -2.00598
C         -3.46275       -3.14408       -2.63177
C         -4.58102       -1.78865       -0.97549
H         -3.32801       -0.93699        0.55686
H         -1.32618       -3.35305       -2.41768
H         -3.49955       -3.76749       -3.52712
H         -5.49393       -1.34451       -0.57457
H         -5.58746       -2.76614       -2.61610
C         -3.69590        1.81213       -2.92814
C         -5.98133        0.57131       -3.98309
C         -3.57947        0.68708       -3.75183
C         -4.97449        2.30081       -2.62975
C         -6.10952        1.68496       -3.15188
C         -4.71367        0.07507       -4.28276
H         -2.58669        0.29391       -3.99117
H         -5.08077        3.18515       -1.99457
H         -7.09860        2.08425       -2.92054
H         -4.60489       -0.79274       -4.93651
H         -6.87010        0.09746       -4.40378
H          3.27494       -2.04503       -3.04246
H          2.29402       -3.39195        2.35108
H          1.51115       -0.83113       -1.77423
87
TS_DC4-5
Pd        -0.54978        1.18399        0.96450
C         -3.68917        2.00133       -0.27853
H         -3.20315        1.80165       -1.24636
H         -3.75877        3.09411       -0.18107
C         -2.86592        1.41973        0.85511
H         -2.80293        0.32362        0.77564
H         -3.29284        1.63381        1.84571
C         -1.46056        2.81069        1.18945
O         -1.80636        3.91037        1.32162
H          3.96526       -4.71224       -0.57127
C          3.13229       -4.04326       -0.34878
C          0.99451       -2.33301        0.21436
C          2.01147       -4.52619        0.32753
C          3.18993       -2.70497       -0.73591
C          2.12540       -1.85113       -0.45504
C          0.94496       -3.67624        0.61160
H          1.96642       -5.57197        0.63674
H          0.07495       -4.05813        1.15369
H          3.54673       -3.51619        3.73410
C          3.20319       -2.54116        3.38466
C          2.30781       -0.04617        2.47192
C          1.86825       -2.18471        3.55857
C          4.09473       -1.66308        2.77005
C          3.64702       -0.42477        2.31737
C          1.43073       -0.94498        3.10222
H          5.13898       -1.94576        2.63292
H          4.34184        0.24911        1.81154
O          0.12424       -0.52148        3.27574
P          1.63499        1.50846        1.78209
P         -0.44541       -1.21944        0.43414
C          2.85738        2.11339        0.57181
C          4.70560        3.00786       -1.32455
C          2.60135        1.95056       -0.79631
C          4.03925        2.74680        0.98411
C          4.95916        3.18823        0.03605
C          3.52600        2.39185       -1.74114
H          1.66060        1.49140       -1.11923
H          4.23482        2.90090        2.04883
H          5.87657        3.68133        0.36138
H          3.31843        2.26641       -2.80493
H          5.42648        3.36063       -2.06387
C          1.68558        2.71715        3.15082
C          1.70064        4.62962        5.18801
C          1.97937        2.33904        4.46583
C          1.39319        4.05911        2.86196
C          1.40683        5.00993        3.87684
C          1.98462        3.29732        5.47967
H          2.21160        1.29816        4.70183
H          1.15967        4.36261        1.83740
H          1.18466        6.05250        3.64423
H          2.21713        2.99767        6.50284
H          1.70751        5.37638        5.98355
C         -1.34066       -1.87859        1.89899
C         -2.69970       -2.64422        4.24194
C         -2.48944       -2.67850        1.83534
C         -0.90898       -1.45035        3.17020
C         -1.57226       -1.82852        4.33071
C         -3.16087       -3.06225        2.99580
H         -2.87986       -2.98903        0.86425
H         -1.20626       -1.46148        5.29039
H         -4.05463       -3.68258        2.92095
H         -3.22537       -2.93978        5.15084
C         -1.44849       -1.57798       -1.05484
C         -2.88879       -2.00519       -3.41850
C         -1.77433       -0.50456       -1.89464
C         -1.81788       -2.87789       -1.43358
C         -2.54570       -3.08523       -2.60214
C         -2.49207       -0.71558       -3.07128
H         -1.44901        0.50586       -1.62356
H         -1.52179       -3.73473       -0.82301
H         -2.83581       -4.09826       -2.88548
H         -2.74179        0.12953       -3.71533
H         -3.45479       -2.17411       -4.33592
C         -5.07098        1.39602       -0.25630
C         -7.63605        0.25511       -0.17398
C         -5.26056        0.03921       -0.55644
C         -6.18344        2.16701        0.09634
C         -7.45801        1.60256        0.13404
C         -6.53235       -0.52600       -0.51964
H         -4.40025       -0.57958       -0.83170
H         -6.05002        3.22540        0.33506
H         -8.31627        2.22050        0.40379
H         -6.66512       -1.58126       -0.76658
H         -8.63355       -0.18655       -0.14670
H          4.06870       -2.32054       -1.25663
H          1.16121       -2.86680        4.03448
H          2.17721       -0.79934       -0.75210
87
DC5=CD4=AF9
Pd         0.22551        0.00263       -1.30317
C         -0.22605        1.24077       -2.71227
O         -0.48572        1.94267       -3.57784
H         -2.04361       -6.47524        0.49838
C         -1.45376       -5.55774        0.51303
C          0.06938       -3.18701        0.50770
C         -0.06722       -5.61361        0.64188
C         -2.09188       -4.32262        0.42531
C         -1.33312       -3.15830        0.44810
C          0.68679       -4.44224        0.63035
H          0.43694       -6.57543        0.74180
H          1.77189       -4.50818        0.71499
H         -6.45861        0.91518       -3.13740
C         -5.55819        0.90478       -2.52133
C         -3.24883        0.87717       -0.93305
C         -4.56264        1.86122       -2.72028
C         -5.40353       -0.05603       -1.52428
C         -4.25594       -0.07430       -0.73227
C         -3.41547        1.84917       -1.93213
H         -6.18545       -0.79770       -1.35275
H         -4.16051       -0.82699        0.05069
O         -1.97610       -1.93195        0.40419
P         -1.68542        0.89135        0.03587
C         -1.46894        2.66754        0.41264
C         -1.13640        5.39232        0.95965
C         -2.54608        3.43246        0.89069
C         -0.23342        3.28818        0.18767
C         -0.06910        4.64555        0.46591
C         -2.37723        4.78594        1.16606
H         -3.52404        2.96578        1.03731
H          0.60743        2.71684       -0.22249
H          0.89732        5.11827        0.28398
H         -3.21936        5.37225        1.53733
H         -1.00687        6.45460        1.17352
C         -2.10853        0.08753        1.62143
C         -2.64381       -1.31954        3.98553
C         -2.27799        0.76812        2.83282
C         -2.17922       -1.31173        1.63080
C         -2.45429       -2.02106        2.79686
C         -2.54654        0.07038        4.00822
H         -2.18134        1.85483        2.86072
H         -2.50897       -3.11019        2.77729
H         -2.67718        0.61628        4.94326
H         -2.86205       -1.86998        4.90214
P          1.03177       -1.62529        0.33447
C          2.74816       -2.22240        0.10040
C          5.39432       -2.97831       -0.43178
C          3.04101       -3.09278       -0.96323
C          3.79550       -1.74652        0.90093
C          5.11082       -2.12562        0.63310
C          4.35545       -3.46802       -1.22475
H          2.23482       -3.49412       -1.58261
H          3.59038       -1.07503        1.73739
H          5.91745       -1.75101        1.26524
H          4.56887       -4.14706       -2.05184
H          6.42486       -3.26953       -0.64071
C          1.07832       -0.80672        1.96887
C          1.31885        0.53175        4.40862
C          1.32242        0.57259        1.99814
C          0.95220       -1.51446        3.16905
C          1.06848       -0.84099        4.38413
C          1.44714        1.24023        3.21370
H          1.42196        1.12382        1.05735
H          0.75617       -2.59017        3.15586
H          0.96165       -1.39367        5.31927
H          1.63675        2.31580        3.22372
H          1.40984        1.05109        5.36418
H          3.58809       -0.42309       -1.44665
C          1.80279       -0.54488       -2.66339
H          1.85433       -1.64219       -2.65756
H          1.47723       -0.24648       -3.67077
C          3.12924        0.09710       -2.29748
H          3.82105       -0.06770       -3.14595
C          3.07868        1.56878       -1.98516
C          3.00935        4.31498       -1.37221
C          2.71050        2.51148       -2.95426
C          3.40688        2.02795       -0.70298
C          3.37562        3.38911       -0.39579
C          2.67072        3.87132       -2.65166
H          2.46653        2.17656       -3.96695
H          3.71799        1.30416        0.05737
H          3.65072        3.72743        0.60645
H          2.39265        4.59136       -3.42369
H          3.00162        5.38271       -1.14376
H         -3.17752       -4.24240        0.35461
H         -4.68160        2.62790       -3.48755
H         -2.65787        2.62297       -2.08007
103
TS_DC1-6
Pd         0.99991        0.21954        0.57803
P         -0.71074       -0.16069       -1.10433
P          0.15599        2.34405        1.35610
C         -2.00920        2.48312        5.44703
C         -1.85739        1.27803        4.76400
C         -1.20177        1.24271        3.53167
C         -0.70096        2.42802        2.97691
C         -0.84202        3.63734        3.67578
C         -1.49703        3.66349        4.90387
H         -2.51802        2.50440        6.41311
H         -2.24022        0.35214        5.19804
H         -1.05239        0.29309        3.00486
H         -0.43214        4.56074        3.25608
H         -1.60382        4.60724        5.44270
C         -2.66610        4.45010       -1.68586
C         -3.01024        4.43961       -0.33562
C         -2.16762        3.83224        0.59305
C         -0.97069        3.22160        0.19711
C         -0.66813        3.21178       -1.17454
C         -1.49388        3.83129       -2.11064
H         -3.31756        4.93142       -2.41791
H         -3.94027        4.90124       -0.00018
H         -2.45209        3.81673        1.64695
H         -1.21764        3.81046       -3.16670
C          3.71968        5.24100        2.03875
C          2.81462        5.51555        1.01600
C          1.72430        4.67330        0.79295
C          1.53346        3.54135        1.59294
C          2.45183        3.26912        2.61895
C          3.53312        4.11476        2.84258
H          4.57076        5.90266        2.21066
H          2.95146        6.39629        0.38505
H          1.01769        4.90805       -0.00600
H          2.31630        2.38597        3.24979
H          4.23674        3.89001        3.64636
C         -5.08076        1.14196       -0.32589
C         -4.52363        1.37257       -1.58292
C         -3.20347        1.00498       -1.84266
C         -2.43423        0.40375       -0.84089
C         -2.99704        0.16668        0.42306
C         -4.31602        0.53816        0.67345
H         -6.11403        1.43304       -0.12518
H         -5.11716        1.84622       -2.36822
H         -2.76889        1.19160       -2.82904
H         -2.39407       -0.33028        1.18923
H         -4.74864        0.35285        1.65918
C          1.21782        1.53567       -4.98539
C          1.15574        2.31114       -3.82902
C          0.48373        1.83028       -2.70985
C         -0.13057        0.56111       -2.70290
C         -0.04809       -0.19868       -3.88005
C          0.60733        0.28364       -5.01212
H          1.74615        1.91246       -5.86297
H          1.62898        3.29256       -3.77120
H         -0.48271       -1.20061       -3.89986
H          0.65406       -0.33293       -5.91132
C         -1.12229       -4.63544       -2.21732
C          0.03764       -4.15672       -1.60969
C          0.13271       -2.81503       -1.24528
C         -0.92586       -1.93713       -1.50585
C         -2.09642       -2.42574       -2.10238
C         -2.19223       -3.77111       -2.45322
H         -1.19907       -5.68810       -2.49725
H          0.87429       -4.82758       -1.40477
H          1.01890       -2.45478       -0.71945
H         -2.93804       -1.75429       -2.29183
H         -3.10865       -4.14526       -2.91432
C          3.71140       -4.89156       -2.70093
C          3.69141       -4.04972       -1.59179
C          3.55482       -2.66122       -1.73572
C          3.44173       -2.14358       -3.03220
C          3.44943       -2.98438       -4.14555
C          3.58296       -4.36224       -3.98597
H          3.81537       -5.97017       -2.56144
H          3.76712       -4.47174       -0.58513
H          3.33890       -1.06448       -3.17906
H          3.35194       -2.55586       -5.14607
H          3.58722       -5.02097       -4.85668
C          3.51419       -1.79297       -0.50119
H          3.00864       -2.35834        0.29935
H          4.53942       -1.63437       -0.12617
C          2.83718       -0.45295       -0.68876
H          3.51059        0.39373       -0.87121
H          2.10016       -0.46960       -1.50237
C          2.69947        0.12815        1.33989
O          3.68486        0.12590        1.95463
O         -0.54380       -1.31526        1.67801
C          0.16092       -2.34073        1.97598
O          1.38433       -2.46317        1.76484
C         -0.61414       -3.48991        2.66242
C         -1.81675       -3.87028        1.79723
H         -2.40516       -4.66697        2.28019
H         -2.47627       -3.00624        1.63300
H         -1.50351       -4.24182        0.80957
C          0.29355       -4.69644        2.86222
H          1.16447       -4.44236        3.48090
H         -0.25212       -5.51997        3.34989
H          0.68017       -5.06373        1.90063
C         -1.11289       -2.97232        4.01365
H         -1.80005       -2.12515        3.87419
H         -1.65142       -3.76207        4.56135
H         -0.27999       -2.63370        4.64937
O          0.51448        2.60387       -1.55865
103
DC6
Pd         0.96596        0.02925        0.29393
P         -0.76456       -0.35851       -1.27822
P         -0.09910        2.06380        1.31075
C         -2.19973        1.96197        5.43768
C         -2.01137        0.79057        4.70742
C         -1.38114        0.82795        3.46170
C         -0.94184        2.05254        2.94193
C         -1.11803        3.22868        3.68939
C         -1.74836        3.18221        4.92939
H         -2.68914        1.92631        6.41330
H         -2.34543       -0.16633        5.11372
H         -1.20448       -0.09388        2.89538
H         -0.75333        4.18306        3.29854
H         -1.88307        4.10036        5.50495
C         -2.92426        4.40082       -1.56627
C         -3.26158        4.29343       -0.21904
C         -2.42413        3.60327        0.65536
C         -1.23880        3.00608        0.20838
C         -0.94881        3.08798       -1.16393
C         -1.76709        3.79268       -2.04452
H         -3.56914        4.94949       -2.25547
H         -4.18076        4.74498        0.15746
H         -2.70389        3.51432        1.70667
H         -1.50083        3.84345       -3.10184
C          3.43147        4.97616        2.12620
C          2.59536        5.21414        1.03783
C          1.51430        4.37055        0.77937
C          1.25964        3.27433        1.61056
C          2.10674        3.04164        2.70541
C          3.18167        3.88661        2.96211
H          4.27603        5.63839        2.32546
H          2.77957        6.06740        0.38182
H          0.86472        4.57915       -0.07255
H          1.91893        2.19228        3.36877
H          3.82825        3.69141        3.81974
C         -5.09959        0.93121       -0.26953
C         -4.57272        1.23360       -1.52418
C         -3.26660        0.86471       -1.84415
C         -2.47754        0.19076       -0.90459
C         -3.01224       -0.12419        0.35398
C         -4.31790        0.25027        0.66397
H         -6.12134        1.22595       -0.02078
H         -5.17728        1.76782       -2.26058
H         -2.85994        1.11260       -2.82856
H         -2.39956       -0.68201        1.06747
H         -4.72575        0.00491        1.64733
C          0.79041        1.72242       -5.13657
C          0.72415        2.41518       -3.92892
C          0.17783        1.79772       -2.80877
C         -0.30559        0.47607       -2.85616
C         -0.21525       -0.20268       -4.07945
C          0.31832        0.41392       -5.21042
H          1.22041        2.20546       -6.01564
H          1.10448        3.43340       -3.83233
H         -0.54532       -1.24203       -4.14018
H          0.37788       -0.14002       -6.14856
C         -1.35564       -4.80114       -2.43996
C         -0.28041       -4.42698       -1.63668
C         -0.11049       -3.09393       -1.26549
C         -1.00850       -2.12151       -1.71940
C         -2.10295       -2.50576       -2.50843
C         -2.27346       -3.84054       -2.86748
H         -1.48733       -5.84677       -2.72553
H          0.43367       -5.17430       -1.28517
H          0.70524       -2.81299       -0.59503
H         -2.82768       -1.75778       -2.84261
H         -3.12769       -4.13053       -3.48255
C          3.36585       -5.55898       -1.96031
C          3.28416       -4.44673       -1.12377
C          3.27065       -3.14682       -1.64804
C          3.33179       -2.99507       -3.04015
C          3.40549       -4.10466       -3.88054
C          3.42349       -5.39240       -3.34410
H          3.37302       -6.56311       -1.52935
H          3.20829       -4.57681       -0.03940
H          3.31657       -1.98916       -3.47105
H          3.45085       -3.96379       -4.96302
H          3.48071       -6.26193       -4.00222
C          3.16592       -1.96625       -0.71788
H          2.82228       -2.34336        0.25725
H          4.17322       -1.55267       -0.52926
C          2.25446       -0.85029       -1.21359
H          2.78985        0.04155       -1.57481
H          1.61333       -1.20231       -2.03440
C          2.53782        0.04526        1.40090
O          3.46690       -0.00047        2.07467
O         -0.64650       -1.59322        1.51269
C          0.11845       -2.52119        1.93802
O          1.36405       -2.54591        1.83535
C         -0.59318       -3.69160        2.66403
C         -1.83216       -4.12054        1.87909
H         -2.37116       -4.92136        2.41070
H         -2.52223       -3.27786        1.73282
H         -1.56805       -4.50561        0.88243
C          0.35994       -4.86838        2.83054
H          1.25480       -4.57847        3.39625
H         -0.13293       -5.70258        3.35515
H          0.70456       -5.23914        1.85312
C         -1.02711       -3.16729        4.03541
H         -1.75242       -2.34755        3.92304
H         -1.50579       -3.96278        4.62873
H         -0.16923       -2.78792        4.61227
O          0.21428        2.47547       -1.59747
103
TS_CD1-2
Pd         0.54091       -0.65289       -0.49506
C         -1.23902       -5.99005        0.88384
C         -0.37107       -5.58892        1.89653
C         -0.17741       -4.23210        2.16023
C         -0.85103       -3.26591        1.40300
C         -1.71815       -3.67202        0.37360
C         -1.91224       -5.02846        0.12781
H         -1.38805       -7.05224        0.67933
H          0.16295       -6.33392        2.48983
H          0.50857       -3.93280        2.95575
H         -2.21722       -2.91144       -0.23486
H         -2.58977       -5.33675       -0.67122
C         -4.66952        0.34139        2.69275
C         -4.47630       -1.03446        2.80142
C         -3.23966       -1.59620        2.48510
C         -2.16946       -0.79305        2.07226
C         -2.38551        0.58874        1.98632
C         -3.61857        1.15923        2.28083
H         -5.64045        0.78229        2.92483
H         -5.29569       -1.68015        3.12144
H         -3.10520       -2.67835        2.54893
H         -3.73695        2.23957        2.18217
C          2.00542       -1.32196        5.48295
C          0.64126       -1.60912        5.56618
C         -0.13839       -1.63956        4.41298
C          0.44049       -1.38439        3.16157
C          1.80654       -1.09140        3.08786
C          2.58679       -1.06224        4.24346
H          2.61429       -1.29678        6.38902
H          0.18272       -1.81109        6.53648
H         -1.20649       -1.86500        4.48315
H          2.25475       -0.87607        2.11155
H          3.65067       -0.82627        4.17264
P         -0.52424       -1.46840        1.59786
C          1.15929        0.22972       -7.07724
C          1.12884       -0.51992       -5.90017
C          0.42749       -0.06486       -4.77940
C         -0.23577        1.17040       -4.85475
C         -0.20342        1.91934       -6.02801
C          0.49337        1.45213       -7.14494
H          1.70694       -0.14436       -7.94536
H          1.65360       -1.47846       -5.85172
H         -0.77721        1.53063       -3.97256
H         -0.72982        2.87628       -6.07249
H          0.51613        2.03958       -8.06538
C          0.40421       -0.84105       -3.48612
H         -0.63725       -0.96510       -3.15035
H          0.81090       -1.85344       -3.63767
C          1.18913       -0.08964       -2.42800
H          2.27976       -0.22312       -2.51610
H          0.93198        0.97420       -2.46482
C          1.32830       -2.37920       -0.82633
O          1.88263       -3.38298       -0.95404
O         -1.90253       -0.92169       -0.94597
C         -2.21734        0.19611       -1.47301
O         -1.41620        1.12885       -1.69867
C         -3.68924        0.37598       -1.90961
C         -4.10388        1.82891       -1.69162
H         -5.14168        1.99714       -2.02135
H         -4.04145        2.10436       -0.62602
H         -3.44170        2.50947       -2.24302
C         -3.75112        0.04166       -3.40264
H         -3.42498       -0.99297       -3.59123
H         -4.77896        0.14301       -3.78637
H         -3.10444        0.71131       -3.98856
C         -4.60752       -0.56230       -1.13456
H         -4.53088       -0.39154       -0.05034
H         -5.65920       -0.40983       -1.42707
H         -4.35172       -1.61505       -1.31702
O         -1.35594        1.40525        1.54772
C         -0.38299        1.75796        2.45843
C          1.64978        2.53884        4.18250
C          0.89064        2.02229        1.92752
C         -0.64156        1.86585        3.82401
C          0.38206        2.25336        4.68425
C          1.89789        2.41798        2.81694
H         -1.63597        1.63022        4.20687
H          0.18296        2.32680        5.75516
H          2.90414        2.60789        2.43963
H          2.45469        2.83954        4.85494
P          1.20427        1.61170        0.15931
C          0.58329        3.05136       -0.79602
C         -0.48760        5.07280       -2.41929
C         -0.54590        3.76822       -0.38425
C          1.17825        3.36918       -2.02578
C          0.64208        4.37040       -2.83321
C         -1.07104        4.77532       -1.18795
H         -1.03275        3.52943        0.56096
H          2.07096        2.83580       -2.36091
H          1.11191        4.59450       -3.79304
H         -1.95426        5.32363       -0.85363
H         -0.91031        5.85547       -3.05245
C          3.03150        1.81319        0.02812
C          5.82403        2.05887       -0.09646
C          3.84446        0.67598       -0.04347
C          3.63683        3.07985        0.02955
C          5.02280        3.20035       -0.03302
C          5.23312        0.79702       -0.10126
H          3.37242       -0.31174       -0.07013
H          3.01526        3.97768        0.08071
H          5.48050        4.19168       -0.03311
H          5.85321       -0.09953       -0.16114
H          6.91030        2.15560       -0.14939
103
CD2
Pd         0.53136       -0.79570       -0.50018
C         -1.46601       -6.02777        0.68837
C         -0.67047       -5.73583        1.79371
C         -0.37604       -4.40978        2.11817
C         -0.87727       -3.37044        1.32820
C         -1.66417       -3.66655        0.20186
C         -1.96180       -4.99063       -0.10536
H         -1.69552       -7.06570        0.43904
H         -0.27315       -6.54294        2.41248
H          0.24927       -4.19152        2.98700
H         -2.02915       -2.84420       -0.42328
H         -2.57879       -5.21556       -0.97774
C         -4.63706        0.19180        2.73258
C         -4.43614       -1.18352        2.83173
C         -3.19617       -1.73442        2.50984
C         -2.13055       -0.92212        2.10094
C         -2.35540        0.45902        2.02085
C         -3.59128        1.01839        2.32564
H         -5.60987        0.62587        2.96957
H         -5.25129       -1.83667        3.14723
H         -3.05642       -2.81670        2.56275
H         -3.71616        2.09869        2.23605
C          2.04515       -1.55263        5.48964
C          0.68756       -1.87124        5.56520
C         -0.09230       -1.88303        4.41194
C          0.48108       -1.57945        3.16845
C          1.84039       -1.25376        3.10239
C          2.61995       -1.24311        4.25866
H          2.65401       -1.54096        6.39595
H          0.23417       -2.11089        6.52926
H         -1.15645       -2.12836        4.47560
H          2.28222       -0.99190        2.13499
H          3.67788       -0.98046        4.19572
P         -0.49027       -1.60000        1.61168
C          1.39973       -0.28426       -7.09241
C          1.29259       -0.94012       -5.86514
C          0.49906       -0.41556       -4.83973
C         -0.17735        0.79470       -5.06115
C         -0.06766        1.44979       -6.28507
C          0.71950        0.91328       -7.30635
H          2.01819       -0.71227       -7.88474
H          1.82859       -1.87955       -5.70130
H         -0.78646        1.21419       -4.25327
H         -0.60458        2.38810       -6.44532
H          0.80211        1.42763       -8.26628
C          0.39588       -1.09077       -3.49393
H         -0.66302       -1.19207       -3.20843
H          0.81360       -2.10860       -3.54284
C          1.11462       -0.25050       -2.45950
H          2.21184       -0.29717       -2.54938
H          0.75970        0.78535       -2.50661
C          1.65255       -2.32314       -0.68477
O          2.40128       -3.20311       -0.74297
O         -1.72154       -0.65481       -0.92751
C         -2.16688        0.35284       -1.59245
O         -1.47895        1.27504       -2.05448
C         -3.69302        0.38573       -1.84143
C         -4.20391        1.75606       -1.39558
H         -5.28193        1.86169       -1.59705
H         -4.04775        1.90619       -0.31491
H         -3.66321        2.55472       -1.92094
C         -3.91082        0.23021       -3.34808
H         -3.51267       -0.72922       -3.71495
H         -4.98393        0.26022       -3.59550
H         -3.40806        1.03572       -3.90127
C         -4.41929       -0.72353       -1.09183
H         -4.22227       -0.67488       -0.01098
H         -5.50851       -0.64893       -1.24393
H         -4.10030       -1.71779       -1.43669
O         -1.33904        1.29047        1.58310
C         -0.34273        1.61032        2.48239
C          1.73783        2.33331        4.17399
C          0.91133        1.90957        1.92457
C         -0.55958        1.65446        3.85872
C          0.48936        2.01212        4.70223
C          1.94367        2.27711        2.79683
H         -1.53946        1.39401        4.26271
H          0.32437        2.03538        5.78118
H          2.93376        2.49821        2.39325
H          2.56032        2.61289        4.83431
P          1.15807        1.56652        0.13459
C          0.46774        3.01825       -0.74594
C         -0.70719        5.06075       -2.26443
C         -0.57421        3.78529       -0.21420
C          0.92699        3.29711       -2.04205
C          0.33949        4.30838       -2.79586
C         -1.15330        4.80227       -0.96950
H         -0.94290        3.58915        0.79352
H          1.75235        2.72207       -2.46954
H          0.70358        4.50622       -3.80622
H         -1.96498        5.39436       -0.54134
H         -1.17015        5.85249       -2.85667
C          2.97330        1.82557       -0.05892
C          5.75295        2.16692       -0.25260
C          3.82625        0.71685       -0.11608
C          3.53284        3.11215       -0.10512
C          4.91212        3.27983       -0.20252
C          5.20781        0.88524       -0.20849
H          3.39519       -0.28884       -0.09941
H          2.88103        3.98845       -0.06280
H          5.33325        4.28661       -0.23918
H          5.85808        0.00960       -0.25665
H          6.83361        2.30057       -0.33273
103
TS_CD2-3
Pd        -0.09617       -0.02012       -0.43136
C         -2.29027       -5.34518        0.82462
C         -1.08510       -5.16220        1.49859
C         -0.64063       -3.87706        1.80974
C         -1.39985       -2.75677        1.44466
C         -2.61203       -2.95059        0.76438
C         -3.05565       -4.23489        0.46536
H         -2.63600       -6.35165        0.58107
H         -0.48197       -6.02468        1.78945
H          0.30872       -3.75303        2.33581
H         -3.21724       -2.08409        0.48933
H         -4.00457       -4.36831       -0.05901
C         -4.37009        1.24484        3.52027
C         -4.35508       -0.14735        3.56973
C         -3.25528       -0.85283        3.08349
C         -2.14491       -0.18627        2.54975
C         -2.16808        1.21748        2.56006
C         -3.26577        1.93244        3.02086
H         -5.23801        1.80058        3.87935
H         -5.20903       -0.69226        3.97544
H         -3.26905       -1.94459        3.09811
H         -3.23661        3.02213        2.97916
C          2.56350       -1.93517        4.77161
C          1.23855       -1.84510        5.20177
C          0.22781       -1.53691        4.29407
C          0.53433       -1.30772        2.94668
C          1.86763       -1.38305        2.52610
C          2.87738       -1.70186        3.43352
H          3.35322       -2.18355        5.48372
H          0.99033       -2.02161        6.25054
H         -0.81060       -1.47609        4.63286
H          2.10934       -1.18682        1.47561
H          3.91303       -1.76224        3.09246
P         -0.76908       -1.04575        1.67368
C          2.12093        1.20290       -6.43858
C          2.02281        0.72265       -5.13459
C          0.88358        0.02935       -4.70395
C         -0.15990       -0.16193       -5.61765
C         -0.06732        0.31780       -6.92349
C          1.07407        1.00246       -7.33932
H          3.02039        1.73560       -6.75593
H          2.84495        0.88423       -4.42983
H         -1.05387       -0.70425       -5.29668
H         -0.89081        0.15257       -7.62193
H          1.14927        1.37702       -8.36223
C          0.76659       -0.44871       -3.28005
H          0.02889       -1.26263       -3.21627
H          1.73835       -0.86652       -2.96430
C          0.35174        0.69076       -2.35883
H          1.09618        1.50679       -2.39369
H         -0.61618        1.12120       -2.67332
O         -1.56414       -1.14745       -1.52920
C         -2.70560       -0.57327       -1.35997
O         -2.94181        0.30892       -0.51451
C         -3.82035       -1.01670       -2.32756
C         -3.97494        0.12867       -3.33447
H         -4.76031       -0.10153       -4.07126
H         -4.24310        1.06455       -2.82376
H         -3.03827        0.30277       -3.88661
C         -3.45959       -2.30583       -3.05645
H         -3.25860       -3.12585       -2.35145
H         -4.28138       -2.61739       -3.72080
H         -2.55383       -2.18402       -3.66580
C         -5.12446       -1.18435       -1.54988
H         -5.33718       -0.28831       -0.95200
H         -5.96771       -1.36204       -2.23515
H         -5.07896       -2.04313       -0.86120
O         -1.08807        1.92656        2.05395
C          0.05265        1.95716        2.82615
C          2.41321        1.96709        4.28743
C          1.27654        1.93907        2.13552
C          0.00067        1.99762        4.21797
C          1.18684        2.00516        4.94656
C          2.45244        1.93214        2.89489
H         -0.96814        2.00029        4.72039
H          1.14761        2.02620        6.03731
H          3.41871        1.85552        2.39454
H          3.34459        1.94595        4.85537
P          1.20429        1.69125        0.31397
C          0.43495        3.24640       -0.33350
C         -0.87208        5.52017       -1.32844
C         -0.93338        3.20016       -0.64555
C          1.13789        4.44055       -0.53136
C          0.48752        5.56965       -1.02833
C         -1.57816        4.33316       -1.13561
H         -1.49515        2.26910       -0.51474
H          2.20516        4.50271       -0.31990
H          1.05279        6.49036       -1.18603
H         -2.64158        4.27821       -1.37682
H         -1.37878        6.40420       -1.72108
C          2.96661        1.67803       -0.20697
C          5.62256        1.48645       -1.10450
C          3.39356        0.57244       -0.95478
C          3.90233        2.67726        0.10801
C          5.21756        2.58232       -0.34175
C          4.70983        0.47687       -1.40349
H          2.67122       -0.21780       -1.17830
H          3.61564        3.52574        0.73231
H          5.93207        3.36830       -0.08939
H          5.01949       -0.39142       -1.98862
H          6.65364        1.41693       -1.45657
C          0.76397       -3.11531       -1.07645
O          1.83899       -2.92580       -0.73966
101
CD3=AF1
Pd        -0.88102       -0.78200        0.23850
C         -4.23532       -5.58176        1.48706
C         -2.96700       -5.69701        2.04997
C         -2.21398       -4.55518        2.32641
C         -2.72100       -3.28534        2.02902
C         -3.98697       -3.17633        1.43169
C         -4.74263       -4.31779        1.18035
H         -4.82815       -6.47513        1.28114
H         -2.55796       -6.68151        2.28573
H         -1.22584       -4.66112        2.77943
H         -4.37868       -2.19004        1.16524
H         -5.73331       -4.22118        0.73063
C         -4.55495        0.85109        4.97803
C         -4.84638       -0.50011        4.79903
C         -4.01190       -1.30058        4.02094
C         -2.86250       -0.77597        3.41230
C         -2.57945        0.58007        3.63529
C         -3.41288        1.39442        4.39513
H         -5.21415        1.48429        5.57428
H         -5.73431       -0.93611        5.25973
H         -4.26201       -2.35332        3.87679
H         -3.15102        2.44683        4.51409
C          1.58191       -3.26671        5.18236
C          0.27909       -3.12456        5.66448
C         -0.73045       -2.65765        4.82652
C         -0.44623       -2.32886        3.49413
C          0.86103       -2.47627        3.01903
C          1.87201       -2.94300        3.85823
H          2.37200       -3.62996        5.84276
H          0.04879       -3.37951        6.70109
H         -1.74859       -2.54691        5.21059
H          1.07140       -2.21938        1.97521
H          2.88988       -3.04897        3.47646
P         -1.74152       -1.75757        2.31470
C          2.49379        0.38346       -5.10680
C          2.05068        0.01855       -3.83845
C          1.05191       -0.95106       -3.67267
C          0.50560       -1.54199       -4.81728
C          0.94475       -1.17834       -6.09080
C          1.94015       -0.21401       -6.24072
H          3.27767        1.13741       -5.21291
H          2.48444        0.48835       -2.94971
H         -0.26985       -2.30523       -4.70523
H          0.50743       -1.65397       -6.97162
H          2.28549        0.07019       -7.23692
C          0.57233       -1.30897       -2.28989
H         -0.01727       -2.23711       -2.31623
H          1.45277       -1.50824       -1.65353
C         -0.26380       -0.19666       -1.67824
H          0.27104        0.76841       -1.72566
H         -1.22435       -0.06636       -2.20655
O         -2.01948       -2.21396       -0.90061
C         -3.13618       -1.62995       -1.17205
O         -3.51387       -0.56136       -0.65702
C         -3.98280       -2.29592       -2.27253
C         -5.46500       -2.12772       -1.95338
H         -6.08796       -2.50116       -2.78098
H         -5.74720       -2.68861       -1.04920
H         -5.70744       -1.07195       -1.77685
C         -3.65011       -1.53135       -3.55930
H         -2.57551       -1.59409       -3.79079
H         -4.20373       -1.94734       -4.41560
H         -3.91237       -0.46765       -3.46426
C         -3.62782       -3.76879       -2.44384
H         -3.77703       -4.33099       -1.51002
H         -4.25584       -4.22913       -3.22333
H         -2.57533       -3.89486       -2.73112
O         -1.47073        1.14838        3.03309
C         -0.23809        0.97970        3.62227
C          2.33209        0.75713        4.64805
C          0.85153        0.97477        2.73632
C         -0.06112        0.84403        4.99625
C          1.23204        0.72483        5.50277
C          2.13987        0.87989        3.27223
H         -0.92919        0.81918        5.65756
H          1.37588        0.60796        6.57864
H          3.00315        0.88200        2.60322
H          3.34319        0.67470        5.04968
P          0.44536        0.90842        0.94767
C         -0.35201        2.53073        0.63272
C         -1.64893        4.96940        0.20499
C          0.16711        3.71215        1.18059
C         -1.53780        2.57371       -0.11098
C         -2.17863        3.79374       -0.32481
C         -0.47713        4.92770        0.96231
H          1.07648        3.67892        1.78819
H         -1.97411        1.64519       -0.49539
H         -3.10490        3.81913       -0.90155
H         -0.06664        5.84455        1.39042
H         -2.15578        5.92209        0.03752
C          2.10561        1.00114        0.16021
C          4.65221        0.98498       -1.02346
C          2.89090       -0.16194        0.16438
C          2.60449        2.14922       -0.46629
C          3.87069        2.13826       -1.05390
C          4.15748       -0.16897       -0.41438
H          2.49697       -1.07371        0.62433
H          2.00002        3.05750       -0.50850
H          4.24372        3.04010       -1.54358
H          4.75468       -1.08268       -0.40094
H          5.64088        0.97918       -1.48622
87
TS_CD4-5
Pd        -0.44420       -0.66077       -0.08915
C         -2.03913       -6.13270       -0.43610
C         -0.87327       -6.00864        0.31731
C         -0.60545       -4.82837        1.01286
C         -1.50463       -3.75676        0.95303
C         -2.66879       -3.88175        0.17663
C         -2.93873       -5.06640       -0.50343
H         -2.25034       -7.06055       -0.97043
H         -0.16661       -6.83854        0.37423
H          0.30779       -4.74597        1.60765
H         -3.37671       -3.04929        0.11325
H         -3.85448       -5.15717       -1.09031
C         -5.01835       -1.00401        3.99769
C         -4.77001       -2.34414        3.70294
C         -3.60122       -2.70965        3.03844
C         -2.65304       -1.74469        2.66775
C         -2.91631       -0.40754        3.00083
C         -4.08646       -0.02878        3.64844
H         -5.93870       -0.71460        4.50680
H         -5.49372       -3.11045        3.98328
H         -3.42795       -3.75941        2.79086
H         -4.25094        1.02604        3.87224
C          2.09547       -3.07694        4.91272
C          0.80025       -3.57550        5.07009
C         -0.17748       -3.29341        4.12049
C          0.13501       -2.50686        3.00203
C          1.43321       -2.00539        2.85387
C          2.41130       -2.29233        3.80541
H          2.85945       -3.30020        5.65945
H          0.55169       -4.18923        5.93761
H         -1.18999       -3.68556        4.24984
H          1.67333       -1.37103        1.99440
H          3.41989       -1.89323        3.68307
P         -1.12431       -2.13424        1.72473
C          0.70666       -4.62655       -3.40698
C         -0.10419       -3.65754       -2.82245
C          0.09747       -2.29634       -3.09038
C          1.12456       -1.92655       -3.96529
C          1.93853       -2.89643       -4.54938
C          1.73554       -4.24715       -4.26920
H          0.53923       -5.68161       -3.18131
H         -0.89480       -3.95639       -2.12694
H          1.28778       -0.87179       -4.20009
H          2.73595       -2.59360       -5.23016
H          2.37706       -5.00315       -4.72467
C         -0.77873       -1.26274       -2.43534
H         -1.70743       -1.08682       -3.00591
H         -1.23628       -1.78541       -1.51107
C         -0.15618        0.02882       -2.01331
H          0.90629        0.16341       -2.25632
H         -0.74884        0.92802       -2.21725
C          1.46396       -2.61863       -0.46434
O          2.58364       -2.76669       -0.62788
O         -2.00925        0.57480        2.62809
C         -0.86060        0.70498        3.38239
C          1.49360        1.12879        4.79756
C          0.26294        1.20623        2.70519
C         -0.80989        0.39062        4.73829
C          0.37521        0.59980        5.43966
C          1.43865        1.42155        3.43716
H         -1.69055       -0.01822        5.23631
H          0.41863        0.34971        6.50095
H          2.32831        1.80111        2.93097
H          2.41733        1.29938        5.35147
P          0.20581        1.33077        0.88084
C         -0.80251        2.80122        0.46987
C         -2.29061        5.06209       -0.24560
C         -1.64546        3.41458        1.40380
C         -0.70013        3.33960       -0.82289
C         -1.44016        4.46372       -1.17633
C         -2.38548        4.53991        1.04260
H         -1.71815        3.02712        2.42027
H         -0.01166        2.89859       -1.54821
H         -1.34583        4.87922       -2.18089
H         -3.03519        5.01501        1.77944
H         -2.87080        5.94354       -0.52297
C          1.90360        1.83168        0.41804
C          4.54733        2.53822       -0.16318
C          2.81602        0.86396       -0.01799
C          2.32560        3.16203        0.55990
C          3.64245        3.50974        0.26723
C          4.13414        1.21418       -0.30500
H          2.48447       -0.17046       -0.13992
H          1.62418        3.92765        0.90114
H          3.96367        4.54688        0.37650
H          4.83580        0.45157       -0.64685
H          5.57708        2.81650       -0.39336
85
CD5=AF4
Pd        -0.88290       -0.58132       -0.24920
C         -2.67079       -6.04589       -0.46392
C         -1.58541       -6.05925        0.40881
C         -1.19472       -4.89202        1.06768
C         -1.89102       -3.69740        0.84885
C         -2.98145       -3.68999       -0.03692
C         -3.37280       -4.85843       -0.68285
H         -2.97207       -6.96057       -0.97676
H         -1.03495       -6.98529        0.58321
H         -0.33989       -4.91599        1.74747
H         -3.53316       -2.76062       -0.21538
H         -4.22654       -4.84302       -1.36246
C         -4.94034       -0.90355        4.30056
C         -4.79123       -2.23410        3.91166
C         -3.71016       -2.61369        3.11844
C         -2.75129       -1.67399        2.71316
C         -2.91371       -0.34507        3.13740
C         -3.99692        0.04703        3.91457
H         -5.79269       -0.60163        4.91083
H         -5.52498       -2.98068        4.21770
H         -3.61414       -3.65326        2.79628
H         -4.08662        1.09413        4.20641
C          2.29667       -3.33657        4.09732
C          1.01597       -3.51726        4.62311
C         -0.10274       -3.11892        3.89491
C          0.05656       -2.53190        2.63266
C          1.34393       -2.34294        2.11491
C          2.46069       -2.74895        2.84339
H          3.17005       -3.65353        4.66999
H          0.88770       -3.97525        5.60552
H         -1.10445       -3.26519        4.30924
H          1.46585       -1.87591        1.13111
H          3.46064       -2.60011        2.43133
P         -1.37066       -2.09280        1.57632
C          2.25150       -3.59108       -1.71418
C          0.99069       -2.99596       -1.67475
C          0.62896       -2.02120       -2.61064
C          1.55005       -1.66099       -3.60082
C          2.80723       -2.26059       -3.64743
C          3.16451       -3.22235       -2.70096
H          2.51632       -4.34734       -0.97193
H          0.27299       -3.29501       -0.90303
H          1.28121       -0.90224       -4.34067
H          3.51406       -1.97320       -4.42803
H          4.15075       -3.68796       -2.73839
C         -0.69698       -1.31284       -2.51645
H         -1.35170       -1.48730       -3.39017
H         -1.33064       -1.85751       -1.72078
C         -0.60643        0.13813       -2.16325
H          0.35731        0.61914       -2.37030
H         -1.46462        0.75654       -2.46114
O         -2.00411        0.62030        2.72668
C         -0.76248        0.61622        3.33094
C          1.78659        0.71659        4.43349
C          0.31566        1.02012        2.52759
C         -0.57929        0.26289        4.66493
C          0.70210        0.31075        5.20937
C          1.59339        1.06770        3.09960
H         -1.43303       -0.05614        5.26537
H          0.85026        0.02734        6.25278
H          2.44862        1.36247        2.48840
H          2.78813        0.75175        4.86330
P          0.02410        1.27669        0.74426
C         -0.89575        2.84534        0.57514
C         -2.24658        5.26832        0.22524
C         -1.38503        3.54381        1.68485
C         -1.08434        3.37104       -0.71183
C         -1.75349        4.57855       -0.88362
C         -2.05916        4.75116        1.50535
H         -1.23247        3.15526        2.69304
H         -0.68758        2.84319       -1.58251
H         -1.88892        4.98455       -1.88729
H         -2.43466        5.29233        2.37532
H         -2.77350        6.21408        0.08947
C          1.68511        1.63072        0.06406
C          4.28057        2.11545       -0.85568
C          2.42933        0.60042       -0.52724
C          2.24869        2.90878        0.18665
C          3.54183        3.14669       -0.27479
C          3.72395        0.84276       -0.98254
H          1.98511       -0.39429       -0.64979
H          1.67609        3.71996        0.64396
H          3.97383        4.14429       -0.18030
H          4.29334        0.03498       -1.44542
H          5.29195        2.30747       -1.21789
101
TSAF1-2
Pd        -0.44378       -1.24182       -1.79215
C          3.23832       -2.30722        3.08970
C          3.54262       -1.00545        2.69277
C          2.69253       -0.31588        1.82932
C          1.52849       -0.92932        1.34308
C          1.23883       -2.24592        1.72990
C          2.08362       -2.92195        2.60790
H          3.90497       -2.84276        3.76907
H          4.44765       -0.51714        3.06044
H          2.94375        0.70558        1.53561
H          0.35362       -2.75137        1.33366
H          1.84074       -3.94599        2.90200
C         -3.11107        1.31181        2.98503
C         -1.95922        0.76857        3.55043
C         -0.89311        0.38626        2.73649
C         -0.94938        0.54905        1.34565
C         -2.11791        1.11072        0.80351
C         -3.19252        1.48072        1.60381
H         -3.95380        1.59845        3.61674
H         -1.89003        0.63041        4.63083
H         -0.00358       -0.05999        3.18765
H         -4.08599        1.88769        1.12770
C          2.96513        3.55301       -1.02444
C          2.04469        3.70972        0.01082
C          1.23721        2.64150        0.40171
C          1.32816        1.41058       -0.25610
C          2.25207        1.26143       -1.30002
C          3.07228        2.32311       -1.67534
H          3.59917        4.38956       -1.32495
H          1.95341        4.67101        0.52133
H          0.52539        2.76986        1.22194
H          2.32253        0.29653       -1.81449
H          3.79341        2.19102       -2.48590
P          0.35304       -0.07989        0.20351
C          0.24915       -3.35735       -2.18245
H         -0.43780       -3.09064       -1.02643
C         -0.32558       -2.64820       -3.31393
H          0.32769       -2.27384       -4.11080
H         -1.29451       -3.00627       -3.68149
O         -1.16634       -3.59752        0.14745
C         -2.21185       -2.89158        0.39736
O         -2.56566       -1.88173       -0.24226
C         -3.05377       -3.37980        1.59468
C         -4.17628       -2.39256        1.88507
H         -4.79544       -2.74494        2.72520
H         -3.77588       -1.40241        2.14581
H         -4.82512       -2.25666        1.00923
C         -3.63093       -4.75116        1.23662
H         -2.82892       -5.46439        1.00189
H         -4.22147       -5.15707        2.07297
H         -4.29487       -4.68887        0.36083
C         -2.14322       -3.51567        2.81621
H         -1.68092       -2.55117        3.08182
H         -2.71593       -3.85998        3.69180
H         -1.33536       -4.23686        2.62877
C          1.71472       -3.34926       -1.90302
C          2.60037       -2.45409       -2.52427
C          2.22866       -4.21547       -0.92735
C          3.94758       -2.42386       -2.17488
H          2.22394       -1.75777       -3.27993
C          3.57641       -4.18249       -0.57460
H          1.54641       -4.90515       -0.42131
C          4.44413       -3.28512       -1.19403
H          4.61701       -1.71590       -2.67002
H          3.94841       -4.85725        0.19995
H          5.49861       -3.25264       -0.91368
H         -0.20146       -4.34575       -2.00231
O         -2.23127        1.23725       -0.57273
C         -1.74195        2.37424       -1.17448
C         -0.80948        4.59921       -2.55746
C         -1.21938        2.20479       -2.46901
C         -1.79370        3.63007       -0.57276
C         -1.32134        4.74022       -1.26904
C         -0.76497        3.33835       -3.15152
H         -2.19531        3.72991        0.43711
H         -1.35977        5.72446       -0.79788
H         -0.36674        3.23335       -4.16313
H         -0.44584        5.47010       -3.10496
P         -1.19181        0.48398       -3.12056
C         -0.27647        0.59329       -4.70668
C          1.30600        0.46980       -7.02612
C         -0.77059       -0.00016       -5.87629
C          1.02951        1.10923       -4.71199
C          1.80966        1.05588       -5.86366
C          0.01710       -0.05955       -7.02614
H         -1.77518       -0.42940       -5.88865
H          1.43698        1.55641       -3.80130
H          2.82027        1.47009       -5.85129
H         -0.38297       -0.52681       -7.92825
H          1.91981        0.42188       -7.92751
C         -2.94962        0.26790       -3.61445
C         -5.63716       -0.04553       -4.31027
C         -3.54850        1.14524       -4.53049
C         -3.70655       -0.75545       -3.03482
C         -5.04922       -0.90669       -3.38601
C         -4.88558        0.98376       -4.88192
H         -2.96347        1.95659       -4.97407
H         -3.24791       -1.40627       -2.28352
H         -5.63837       -1.70228       -2.92535
H         -5.34507        1.66581       -5.60032
H         -6.68734       -0.16908       -4.58352
101
AF2
Pd         0.44665       -0.91138       -0.61179
C          2.97705       -2.54899        4.43064
C          3.55966       -1.31816        4.13520
C          2.93174       -0.43143        3.25780
C          1.71621       -0.77693        2.65792
C          1.14291       -2.02501        2.94875
C          1.76100       -2.89896        3.83778
H          3.47114       -3.23918        5.11742
H          4.51399       -1.04160        4.58910
H          3.40247        0.52825        3.03040
H          0.20755       -2.31463        2.45891
H          1.29866       -3.86361        4.05920
C         -2.70811        1.90734        3.99649
C         -1.62371        1.29800        4.62625
C         -0.54825        0.83397        3.87025
C         -0.52228        0.97161        2.47371
C         -1.62453        1.59839        1.86901
C         -2.70804        2.05519        2.61236
H         -3.55946        2.26147        4.58097
H         -1.61354        1.17658        5.71097
H          0.28813        0.34547        4.37542
H         -3.55033        2.50170        2.08185
C          3.82473        3.76490        0.80224
C          2.93177        3.82725        1.87288
C          2.01647        2.79746        2.08248
C          1.98141        1.69760        1.21587
C          2.88031        1.64235        0.14229
C          3.80140        2.66837       -0.05928
H          4.54068        4.57345        0.64024
H          2.94895        4.68375        2.55059
H          1.31916        2.85152        2.92365
H          2.85818        0.77915       -0.53276
H          4.50098        2.60796       -0.89581
P          0.83654        0.27354        1.42650
C          1.69113       -2.69892       -0.60615
H         -1.18925       -2.18566        0.28309
C          0.82142       -2.71352       -1.72059
H          1.18337       -2.49109       -2.72975
H         -0.04326       -3.38455       -1.69746
O         -1.70174       -2.77267        0.90043
C         -2.69758       -2.01596        1.41232
O         -2.90846       -0.87675        1.05956
C         -3.49742       -2.76511        2.47080
C         -4.56975       -1.83074        3.01736
H         -5.17721       -2.34801        3.77432
H         -4.12169       -0.94098        3.48150
H         -5.23586       -1.47909        2.21784
C         -4.13659       -3.99859        1.82639
H         -3.37690       -4.68281        1.42596
H         -4.73446       -4.54746        2.56921
H         -4.80776       -3.71592        1.00164
C         -2.54696       -3.19648        3.59253
H         -2.03634       -2.32987        4.04083
H         -3.10997       -3.70128        4.39184
H         -1.77968       -3.89207        3.22529
C          3.07121       -2.19392       -0.64032
C          3.62950       -1.59351       -1.78793
C          3.87965       -2.26880        0.50960
C          4.91564       -1.06247       -1.77047
H          3.04517       -1.55114       -2.71012
C          5.16350       -1.73181        0.52746
H          3.47883       -2.74924        1.40682
C          5.68991       -1.11601       -0.60909
H          5.32074       -0.60380       -2.67635
H          5.75926       -1.79631        1.44144
H          6.69623       -0.69309       -0.59452
H          1.44249       -3.31475        0.26687
O         -1.70745        1.67482        0.49409
C         -1.02183        2.64880       -0.18764
C          0.27931        4.52066       -1.76546
C         -0.67950        2.30293       -1.50672
C         -0.71611        3.89572        0.34919
C         -0.05286        4.82837       -0.44754
C         -0.03385        3.26611       -2.28990
H         -0.98203        4.12251        1.38372
H          0.20389        5.80384       -0.02963
H          0.24765        3.02396       -3.31715
H          0.79157        5.25566       -2.38835
P         -0.84479        0.52968       -1.95925
C         -0.28143        0.52989       -3.70935
C          0.73687        0.51139       -6.32211
C         -1.14489        0.63930       -4.80547
C          1.09726        0.41054       -3.93793
C          1.60563        0.40938       -5.23395
C         -0.63576        0.62413       -6.10474
H         -2.22190        0.73248       -4.64351
H          1.77083        0.31656       -3.07801
H          2.68212        0.31800       -5.39593
H         -1.31845        0.70304       -6.95351
H          1.13054        0.49815       -7.34043
C         -2.64034        0.18638       -2.06929
C         -5.34854       -0.52812       -2.10062
C         -3.62781        1.15621       -1.87361
C         -3.02230       -1.14531       -2.28520
C         -4.36787       -1.49909       -2.31058
C         -4.97532        0.79746       -1.88390
H         -3.34266        2.19701       -1.70142
H         -2.25039       -1.91029       -2.41956
H         -4.65281       -2.53933       -2.48250
H         -5.73915        1.56080       -1.72073
H         -6.40454       -0.80592       -2.10515
84
AF3
Pd         0.29669       -0.99900       -0.44762
C          3.31371       -2.36632        4.42362
C          3.84715       -1.15651        3.98535
C          3.11489       -0.32989        3.13065
C          1.84154       -0.71397        2.69615
C          1.31535       -1.93943        3.13530
C          2.03924       -2.75380        4.00052
H          3.88915       -3.01118        5.09082
H          4.84445       -0.84915        4.30807
H          3.54806        0.61434        2.79195
H          0.32898       -2.25650        2.78167
H          1.61423       -3.70176        4.33720
C         -2.53717        1.85654        4.30143
C         -1.34330        1.38803        4.84698
C         -0.31847        0.94889        4.01101
C         -0.44653        0.97794        2.61306
C         -1.65081        1.48427        2.09216
C         -2.68876        1.90708        2.91803
H         -3.35018        2.18774        4.95002
H         -1.20937        1.35281        5.92953
H          0.60213        0.56248        4.45381
H         -3.60648        2.27243        2.45429
C          3.74166        3.67927        0.34727
C          2.80357        3.90822        1.35317
C          1.91368        2.90109        1.72765
C          1.94704        1.65853        1.08587
C          2.89155        1.43582        0.07174
C          3.78819        2.43778       -0.28942
H          4.43685        4.47013        0.05796
H          2.76252        4.87892        1.85256
H          1.18290        3.08804        2.51951
H          2.92388        0.46070       -0.42769
H          4.52222        2.24718       -1.07567
P          0.83637        0.24968        1.48771
C          1.50636       -2.81433       -0.48890
C          0.56761       -2.82751       -1.54444
H          0.87315       -2.64056       -2.57911
H         -0.31984       -3.45977       -1.44565
C          2.89953       -2.36425       -0.62971
C          3.40588       -1.84029       -1.83741
C          3.77802       -2.41896        0.46909
C          4.71035       -1.36477       -1.92729
H          2.76376       -1.80736       -2.72029
C          5.08152       -1.93826        0.37929
H          3.41842       -2.83560        1.41443
C          5.55766       -1.39950       -0.81676
H          5.07333       -0.96602       -2.87856
H          5.73226       -1.98652        1.25607
H          6.57943       -1.02139       -0.88703
H          1.29840       -3.40158        0.41314
O         -1.85498        1.52416        0.72332
C         -1.26283        2.55817        0.02481
C         -0.12941        4.57210       -1.51190
C         -0.84745        2.25771       -1.28254
C         -1.12408        3.83565        0.56293
C         -0.55129        4.84221       -0.21198
C         -0.28081        3.29031       -2.04000
H         -1.45292        4.03272        1.58511
H         -0.43357        5.84267        0.20921
H          0.06144        3.08330       -3.05627
H          0.32262        5.35834       -2.11862
P         -0.90833        0.49410       -1.80589
C         -0.14337        0.58892       -3.47880
C          1.18526        0.73026       -5.94576
C         -0.87038        0.72275       -4.66739
C          1.25659        0.52436       -3.54145
C          1.91760        0.60208       -4.76402
C         -0.20675        0.78723       -5.89378
H         -1.96193        0.77421       -4.63849
H          1.82520        0.40497       -2.61219
H          3.00867        0.55118       -4.79422
H         -0.78438        0.88448       -6.81555
H          1.69996        0.77982       -6.90744
C         -2.68299        0.20751       -2.18465
C         -5.35242       -0.38172       -2.80673
C         -3.64757        1.22193       -2.19693
C         -3.07254       -1.10762       -2.47702
C         -4.39613       -1.39839       -2.79625
C         -4.97605        0.92571       -2.50215
H         -3.35857        2.25117       -1.96884
H         -2.32322       -1.90463       -2.45058
H         -4.68532       -2.42538       -3.02864
H         -5.72095        1.72447       -2.50627
H         -6.39252       -0.61032       -3.04778
84
TS_AF3-A6
Pd         0.82852       -0.56462       -0.67224
C          3.76788       -2.21920        4.36751
C          4.32267       -1.08913        3.76908
C          3.54560       -0.26943        2.94949
C          2.19706       -0.56986        2.71058
C          1.65432       -1.72466        3.30147
C          2.42687       -2.53243        4.13038
H          4.37582       -2.85564        5.01352
H          5.37094       -0.83617        3.94409
H          3.99807        0.61064        2.48555
H          0.61166       -1.99126        3.10502
H          1.98088       -3.41743        4.59059
C         -2.64434        1.51813        3.86461
C         -1.51777        1.06125        4.54629
C         -0.36404        0.72397        3.84136
C         -0.29294        0.83548        2.44345
C         -1.43802        1.32325        1.78594
C         -2.60016        1.65159        2.47959
H         -3.55527        1.77557        4.40795
H         -1.53443        0.96181        5.63319
H          0.50601        0.35789        4.39060
H         -3.46012        2.00870        1.91048
C          3.40496        4.40812        1.05796
C          2.82943        4.05627        2.28073
C          2.17227        2.83603        2.41786
C          2.08426        1.95164        1.33377
C          2.66771        2.31079        0.11346
C          3.32531        3.53326       -0.02387
H          3.91370        5.36852        0.94981
H          2.89088        4.73887        3.13125
H          1.71753        2.56947        3.37647
H          2.58163        1.61930       -0.73274
H          3.76611        3.80681       -0.98506
P          1.19842        0.33235        1.45397
C          1.23824       -3.83868        0.68509
C         -0.08443       -3.83433        0.46520
H         -0.53761       -3.20817       -0.31198
H         -0.76498       -4.43100        1.07464
C          2.23219       -3.07708       -0.07501
C          1.97878       -2.64466       -1.39725
C          3.48109       -2.77789        0.49892
C          2.92860       -1.87762       -2.08435
H          1.08204       -2.98981       -1.91770
C          4.42038       -2.01569       -0.18816
H          3.69170       -3.11881        1.51659
C          4.14228       -1.54791       -1.47527
H          2.72384       -1.57099       -3.11258
H          5.37502       -1.77833        0.28670
H          4.87949       -0.94985       -2.01526
H          1.63591       -4.43126        1.51779
O         -1.46945        1.42296        0.40664
C         -0.89511        2.51651       -0.20234
C          0.16843        4.66974       -1.59640
C         -0.49984        2.32781       -1.54080
C         -0.73699        3.74068        0.44231
C         -0.19389        4.81609       -0.25956
C          0.01531        3.43449       -2.22674
H         -1.02633        3.84396        1.48999
H         -0.05767        5.77291        0.24842
H          0.32281        3.32183       -3.26877
H          0.58245        5.51404       -2.15052
P         -0.45239        0.59690       -2.18554
C          0.14860        0.87379       -3.90804
C          1.23209        1.27354       -6.46911
C         -0.68847        0.97499       -5.02655
C          1.53695        0.97078       -4.09309
C          2.07518        1.18040       -5.35981
C         -0.14729        1.16645       -6.29848
H         -1.77236        0.90395       -4.90559
H          2.19441        0.87864       -3.22068
H          3.15718        1.26171       -5.48499
H         -0.81166        1.23803       -7.16252
H          1.65174        1.42537       -7.46559
C         -2.22400        0.17822       -2.45601
C         -4.88558       -0.59071       -2.90590
C         -3.26155        1.11157       -2.34446
C         -2.53864       -1.14779       -2.78617
C         -3.85777       -1.52801       -3.02005
C         -4.58406        0.72696       -2.56387
H         -3.03245        2.14875       -2.08603
H         -1.73422       -1.88656       -2.86072
H         -4.08623       -2.56289       -3.28345
H         -5.38432        1.46461       -2.47128
H         -5.92148       -0.88931       -3.07902
85
TS_AF4-5
Pd        -0.92464       -0.46483       -0.39537
C         -2.61447       -6.10315       -0.71138
C         -1.55299       -6.07596        0.18977
C         -1.18417       -4.88044        0.81027
C         -1.87198       -3.69838        0.51613
C         -2.94082       -3.73208       -0.39274
C         -3.31503       -4.92843       -0.99639
H         -2.90057       -7.03983       -1.19259
H         -1.00489       -6.99168        0.41836
H         -0.35185       -4.87457        1.51730
H         -3.48665       -2.81218       -0.62558
H         -4.15294       -4.94497       -1.69548
C         -4.87038       -1.16435        4.21156
C         -4.73186       -2.45229        3.69578
C         -3.68146       -2.75113        2.83074
C         -2.73995       -1.77156        2.48216
C         -2.88650       -0.48918        3.03540
C         -3.94502       -0.17620        3.88062
H         -5.70204       -0.92490        4.87576
H         -5.45178       -3.22840        3.95798
H         -3.59597       -3.75629        2.41261
H         -4.02954        0.84019        4.26783
C          2.51421       -3.07756        3.48209
C          1.32623       -3.01437        4.20942
C          0.12524       -2.70942        3.56933
C          0.11460       -2.44960        2.19502
C          1.31162       -2.51045        1.46618
C          2.50512       -2.83166        2.10786
H          3.45050       -3.32037        3.98738
H          1.33159       -3.20618        5.28393
H         -0.80391       -2.66847        4.14385
H          1.30396       -2.30856        0.38848
H          3.43249       -2.88343        1.53233
P         -1.41041       -2.08171        1.25749
C          1.41843       -4.16053       -2.27440
C          0.38177       -3.24697       -2.43337
C          0.63582       -1.86596       -2.43159
C          1.95780       -1.42192       -2.28131
C          2.99566       -2.33903       -2.12991
C          2.73049       -3.70885       -2.12003
H          1.20058       -5.22998       -2.26971
H         -0.64770       -3.60378       -2.53619
H          2.18646       -0.35397       -2.29470
H          4.02098       -1.97774       -2.02728
H          3.54571       -4.42445       -2.00026
C         -0.50220       -0.91695       -2.54765
H         -1.31868       -1.24729       -3.19959
H         -1.61154       -1.51062       -1.40395
C         -0.39511        0.46872       -2.27273
H          0.58710        0.92827       -2.14355
H         -1.18009        1.13584       -2.63754
O         -1.98578        0.50004        2.67320
C         -0.81968        0.61399        3.40706
C          1.57515        0.99531        4.76326
C          0.30942        1.04332        2.69178
C         -0.75979        0.36070        4.77473
C          0.44547        0.55004        5.44742
C          1.50468        1.24167        3.39366
H         -1.64891        0.01895        5.30673
H          0.49502        0.35605        6.52020
H          2.39172        1.59225        2.86271
H          2.51363        1.15546        5.29496
P          0.10315        1.28635        0.88875
C         -0.81144        2.86366        0.75893
C         -2.23536        5.25924        0.56313
C         -0.35658        4.00990        1.42704
C         -1.98968        2.92332        0.00687
C         -2.69943        4.11951       -0.09117
C         -1.06544        5.20333        1.32336
H          0.55644        3.96867        2.02771
H         -2.35645        2.02047       -0.49198
H         -3.61919        4.15949       -0.67690
H         -0.70557        6.09408        1.84091
H         -2.78996        6.19594        0.48626
C          1.78829        1.62705        0.25632
C          4.32470        1.95887       -0.89380
C          2.80004        0.67849        0.47574
C          2.05702        2.73478       -0.55881
C          3.31947        2.89469       -1.13180
C          4.06253        0.85170       -0.08516
H          2.59770       -0.19956        1.09541
H          1.27884        3.47726       -0.75168
H          3.51713        3.76189       -1.76407
H          4.84476        0.11414        0.10729
H          5.31282        2.09237       -1.33709
85
AF5
Pd        -1.09458       -0.54336       -0.42379
C         -2.61569       -6.27888       -0.58978
C         -1.52908       -6.17607        0.27471
C         -1.18780       -4.94393        0.83575
C         -1.92930       -3.80010        0.51769
C         -3.02331       -3.91067       -0.35350
C         -3.36935       -5.14356       -0.89672
H         -2.87879       -7.24352       -1.02679
H         -0.93838       -7.06004        0.52076
H         -0.33569       -4.88157        1.51530
H         -3.61027       -3.02310       -0.60838
H         -4.22602       -5.21819       -1.56855
C         -4.89328       -1.10770        4.17823
C         -4.82132       -2.39798        3.65458
C         -3.79481       -2.74253        2.77761
C         -2.81342       -1.80443        2.42780
C         -2.89226       -0.51907        2.98709
C         -3.92719       -0.16032        3.84288
H         -5.70681       -0.83352        4.85137
H         -5.57474       -3.14014        3.92074
H         -3.75807       -3.74862        2.35480
H         -3.96411        0.85737        4.23408
C          2.45027       -3.04389        3.42299
C          1.25876       -3.01451        4.14708
C          0.05379       -2.73106        3.50542
C          0.04292       -2.45586        2.13356
C          1.24317       -2.47683        1.40884
C          2.44044       -2.78146        2.05212
H          3.38976       -3.27280        3.92887
H          1.26455       -3.21659        5.21962
H         -0.87836       -2.71902        4.07646
H          1.23848       -2.25603        0.33493
H          3.36983       -2.80523        1.47793
P         -1.49942       -2.15195        1.20249
C          1.54459       -3.87339       -2.27951
C          0.48148       -3.00098       -2.48162
C          0.67720       -1.60746       -2.44693
C          1.97260       -1.11147       -2.22209
C          3.03703       -1.98874       -2.03200
C          2.82748       -3.36888       -2.05414
H          1.37379       -4.95115       -2.30149
H         -0.52578       -3.39421       -2.64781
H          2.15417       -0.03366       -2.21619
H          4.04134       -1.58956       -1.87624
H          3.66582       -4.05218       -1.90684
C         -0.48534       -0.72356       -2.61401
H         -1.34112       -1.16721       -3.12932
H         -2.15830       -1.48432       -1.10642
C         -0.53752        0.62583       -2.30540
H          0.36660        1.18457       -2.05262
H         -1.39940        1.21799       -2.61848
O         -1.94859        0.42024        2.60529
C         -0.80310        0.55950        3.36909
C          1.54826        1.00524        4.77775
C          0.34433        0.96424        2.66775
C         -0.78072        0.35354        4.74551
C          0.40386        0.57362        5.44522
C          1.51498        1.20084        3.39843
H         -1.68209        0.02605        5.26528
H          0.42374        0.41751        6.52504
H          2.41363        1.54472        2.88334
H          2.46929        1.19584        5.32955
P          0.18017        1.15924        0.84985
C         -0.71706        2.75207        0.70782
C         -2.14127        5.15273        0.55301
C         -0.17447        3.93031        1.24143
C         -1.98384        2.78437        0.11420
C         -2.69356        3.98216        0.03628
C         -0.88271        5.12548        1.15722
H          0.80798        3.91289        1.72162
H         -2.42132        1.85856       -0.27531
H         -3.68158        3.99930       -0.42655
H         -0.45297        6.04013        1.56902
H         -2.69499        6.09104        0.49061
C          1.87586        1.50172        0.24917
C          4.42993        1.82676       -0.87181
C          2.91613        0.61621        0.57261
C          2.12953        2.54403       -0.65498
C          3.39851        2.70016       -1.21350
C          4.18560        0.78752        0.02686
H          2.73076       -0.21239        1.26031
H          1.33375        3.24187       -0.92650
H          3.58092        3.51624       -1.91464
H          4.98841        0.09989        0.30185
H          5.42394        1.95781       -1.30254
85
TS_AF5-6
Pd        -0.74744       -0.98196       -0.34638
C         -2.51079       -6.75021        0.11346
C         -1.59614       -6.53351        1.14130
C         -1.22110       -5.23540        1.48826
C         -1.75410       -4.14137        0.79354
C         -2.66967       -4.36734       -0.24323
C         -3.05107       -5.66357       -0.57641
H         -2.80096       -7.76703       -0.15574
H         -1.16703       -7.37891        1.68142
H         -0.50784       -5.08190        2.30041
H         -3.09331       -3.52116       -0.79226
H         -3.76837       -5.82630       -1.38237
C         -4.87371       -1.09684        3.98841
C         -4.82245       -2.40889        3.52029
C         -3.76116       -2.82687        2.72020
C         -2.72461       -1.94093        2.39133
C         -2.78907       -0.62732        2.88694
C         -3.85639       -0.19926        3.66847
H         -5.71234       -0.76567        4.60253
H         -5.61768       -3.11200        3.77013
H         -3.73998       -3.85192        2.34540
H         -3.87997        0.83654        4.01001
C          2.45406       -3.02815        3.86024
C          1.21802       -2.91399        4.49444
C          0.05886       -2.71899        3.74412
C          0.13906       -2.62178        2.35064
C          1.38433       -2.73422        1.71485
C          2.53548       -2.94476        2.46918
H          3.35804       -3.18318        4.45149
H          1.15159       -2.97668        5.58205
H         -0.90818       -2.63865        4.24721
H          1.44654       -2.65685        0.62291
H          3.50171       -3.03909        1.96926
P         -1.34007       -2.42579        1.29495
C          0.44747       -3.05879       -2.94938
C         -0.26261       -1.85596       -3.00575
C          0.37241       -0.61698       -2.74909
C          1.75055       -0.63681       -2.43312
C          2.44703       -1.83448       -2.36761
C          1.79931       -3.05077       -2.62538
H         -0.06287       -3.99833       -3.16801
H         -1.31067       -1.85595       -3.31466
H          2.27271        0.30327       -2.24528
H          3.51155       -1.82381       -2.12424
H          2.35860       -3.98713       -2.58519
C         -0.39387        0.62884       -2.88640
H         -1.48202        0.49969       -2.95578
H         -1.70129       -2.05715       -0.97982
C          0.11164        1.86917       -2.96545
H          1.18728        2.06134       -2.96356
H         -0.54122        2.73781       -3.06121
O         -1.80828        0.26671        2.50371
C         -0.70649        0.46552        3.31669
C          1.59231        0.96538        4.78766
C          0.47305        0.81275        2.63871
C         -0.75029        0.36589        4.70352
C          0.40968        0.61514        5.43552
C          1.62023        1.06762        3.39702
H         -1.67884        0.09040        5.20580
H          0.38116        0.54078        6.52392
H          2.54771        1.35092        2.89526
H          2.49580        1.16881        5.36353
P          0.36982        0.90767        0.80563
C         -0.66075        2.40740        0.57773
C         -2.30329        4.65035        0.27187
C         -0.29829        3.63216        1.15552
C         -1.86317        2.31261       -0.13185
C         -2.68218        3.42951       -0.28547
C         -1.11341        4.74995        0.99481
H          0.62605        3.71185        1.73471
H         -2.16357        1.34731       -0.55589
H         -3.61981        3.34574       -0.83756
H         -0.82214        5.70198        1.44170
H         -2.94203        5.52692        0.15054
C          2.06278        1.36212        0.28505
C          4.65292        1.82465       -0.68912
C          3.09103        0.43342        0.51826
C          2.34801        2.52201       -0.44628
C          3.63712        2.74727       -0.93236
C          4.37806        0.66854        0.04428
H          2.87589       -0.48252        1.07687
H          1.56126        3.25222       -0.64644
H          3.84707        3.65475       -1.50146
H          5.17014       -0.05654        0.24185
H          5.66008        2.00661       -1.06755
69
AF6=IS8
Pd         0.05354       -1.27854       -1.41130
H          6.84539       -0.44259       -0.03814
C          5.79566       -0.73749        0.00256
C          3.10866       -1.48517        0.10427
C          5.06858       -0.56446        1.17934
C          5.18095       -1.28246       -1.12556
C          3.84002       -1.65114       -1.07933
C          3.72680       -0.93617        1.23562
H          5.54715       -0.13804        2.06228
H          3.16352       -0.80322        2.16204
H          0.74773        5.21609        1.20972
C          0.28356        4.28975        0.86863
C         -0.90087        1.89963       -0.02266
C          0.88646        3.06772        1.16060
C         -0.90672        4.32557        0.14359
C         -1.48938        3.14121       -0.30292
C          0.28998        1.89171        0.72164
H         -1.38139        5.28047       -0.08503
H         -2.40974        3.17894       -0.89071
O          0.94024        0.68723        0.96722
P         -1.60166        0.31297       -0.63365
C         -2.69478       -0.26668        0.71217
C         -4.38907       -1.20961        2.72406
C         -2.76916       -1.63721        0.98581
C         -3.47117        0.63242        1.45772
C         -4.31516        0.15956        2.45870
C         -3.61689       -2.10678        1.98823
H         -2.15247       -2.33715        0.41156
H         -3.41446        1.70565        1.25516
H         -4.92040        0.86225        3.03402
H         -3.66982       -3.17674        2.19719
H         -5.05223       -1.57691        3.50922
C         -2.71352        0.82324       -1.99469
C         -4.29381        1.54178       -4.18844
C         -2.12648        1.39649       -3.13549
C         -4.09546        0.60123       -1.96816
C         -4.87906        0.96166       -3.06480
C         -2.91532        1.76013       -4.22248
H         -1.04678        1.57572       -3.16579
H         -4.56453        0.14776       -1.09237
H         -5.95603        0.78834       -3.03652
H         -2.45247        2.21318       -5.10056
H         -4.91179        1.82321       -5.04246
P          1.39131       -2.07587        0.18567
C          0.68033       -1.51375        1.76830
C         -0.69083       -0.57776        4.01947
C          0.22665       -2.40928        2.74675
C          0.43994       -0.13912        1.94627
C         -0.24641        0.33184        3.06196
C         -0.44768       -1.94297        3.87202
H          0.39152       -3.48076        2.61804
H         -0.43743        1.40079        3.17154
H         -0.79534       -2.64877        4.62689
H         -1.23455       -0.21011        4.89135
C          1.46257       -3.88877        0.32564
C          1.49844       -6.65846        0.64822
C          2.47491       -4.49135        1.08501
C          0.47350       -4.67690       -0.27382
C          0.49107       -6.06013       -0.10854
C          2.49001       -5.87551        1.24051
H          3.25458       -3.88071        1.54823
H         -0.30337       -4.20183       -0.88161
H         -0.27838       -6.67284       -0.58045
H          3.28377       -6.34483        1.82362
H          1.51652       -7.74262        0.77005
H          1.17751       -2.32764       -1.86713
H          5.74650       -1.41538       -2.04883
H          1.82004        3.00958        1.72157
H          3.35852       -2.06806       -1.96784
85
TS_AF6-A6 = TS_IS9-A6
Pd         0.44862        0.95365       -0.74864
H         -2.34484       -5.49091       -2.05722
C         -1.72331       -4.71365       -1.60912
C         -0.12018       -2.69292       -0.46294
C         -0.37199       -4.94667       -1.35933
C         -2.28298       -3.47928       -1.28699
C         -1.48794       -2.48870       -0.71807
C          0.41759       -3.94438       -0.79806
H          0.07493       -5.91059       -1.60889
H          1.48027       -4.13077       -0.62423
H         -5.36360        1.90272       -4.50296
C         -4.66043        1.83379       -3.67042
C         -2.85414        1.65090       -1.53584
C         -3.35804        2.31395       -3.81225
C         -5.05895        1.25867       -2.46447
C         -4.16206        1.16975       -1.40016
C         -2.45630        2.21620       -2.75524
H         -6.07555        0.87649       -2.34896
H         -4.48186        0.71981       -0.45620
O         -2.06244       -1.25009       -0.48570
P         -1.62285        1.59230       -0.16941
C         -1.81507        3.24402        0.61976
C         -2.01621        5.72691        1.90023
C         -3.04684        3.90870        0.68586
C         -0.68518        3.84054        1.19183
C         -0.78626        5.07320        1.83534
C         -3.14485        5.14507        1.32105
H         -3.93498        3.45743        0.23445
H          0.28039        3.32978        1.10979
H          0.10181        5.53012        2.27651
H         -4.10758        5.65887        1.36229
H         -2.09495        6.69715        2.39502
C         -2.39500        0.48005        1.08000
C         -3.12244       -1.39898        3.04061
C         -2.78767        0.89118        2.35904
C         -2.40090       -0.89885        0.80351
C         -2.75350       -1.83716        1.76990
C         -3.15307       -0.03740        3.33357
H         -2.78212        1.95576        2.60400
H         -2.72185       -2.90183        1.52982
H         -3.44458        0.30511        4.32791
H         -3.38614       -2.13330        3.80434
P          0.89610       -1.29717        0.20591
C          2.60556       -1.91521       -0.06925
C          5.22253       -2.73448       -0.66009
C          3.09345       -1.85230       -1.38480
C          3.45126       -2.37412        0.94773
C          4.75390       -2.77856        0.65114
C          4.38729       -2.27029       -1.67841
H          2.45340       -1.45682       -2.17743
H          3.09748       -2.41332        1.98034
H          5.40462       -3.13138        1.45408
H          4.75139       -2.22064       -2.70693
H          6.24154       -3.05276       -0.88924
C          0.64686       -1.49075        2.02094
C          0.26113       -1.67299        4.78974
C          0.54551       -0.33272        2.80045
C          0.54480       -2.74381        2.64245
C          0.35522       -2.83366        4.01914
C          0.35588       -0.42388        4.17910
H          0.60172        0.64522        2.30947
H          0.61029       -3.65578        2.04149
H          0.27814       -3.81424        4.49399
H          0.26989        0.48686        4.77550
H          0.10779       -1.74456        5.86863
H          0.54043        2.43853       -1.56135
C          2.37201        2.24464       -2.47448
O          1.43699        3.10540       -2.42562
H         -3.03768        2.75935       -4.75623
H         -3.33461       -3.25920       -1.47718
H         -1.42849        2.57180       -2.87348
C          3.60245        2.54732       -3.33362
C          3.48285        3.90758       -4.00969
H          4.37414        4.10797       -4.62385
H          3.38717        4.71560       -3.27216
H          2.60018        3.95659       -4.66129
C          4.83211        2.51033       -2.42230
H          5.74567        2.69282       -3.00823
H          4.92444        1.53497       -1.92592
H          4.77701        3.28382       -1.64200
C          3.71895        1.43999       -4.38499
H          4.60536        1.60515       -5.01600
H          2.83920        1.41703       -5.04530
H          3.81142        0.45491       -3.90772
O          2.35620        1.14125       -1.85763
103
TS_AF7-8
Pd         1.11822       -1.48227       -1.70579
C          3.38924       -2.09664        3.93872
C          3.77680       -0.83730        3.48588
C          3.08519       -0.21923        2.44422
C          1.99409       -0.86110        1.84017
C          1.61179       -2.13366        2.29718
C          2.30320       -2.73812        3.34377
H          3.93578       -2.57958        4.75164
H          4.62453       -0.32480        3.94566
H          3.40420        0.76844        2.10580
H          0.77008       -2.64968        1.82814
H          1.99579       -3.72881        3.68518
C         -2.95004        1.45958        1.96799
C         -2.14823        0.71411        2.83227
C         -0.93955        0.18814        2.37733
C         -0.51787        0.39761        1.06009
C         -1.35943        1.11968        0.19530
C         -2.56398        1.65866        0.64488
H         -3.89570        1.87721        2.31855
H         -2.45674        0.54978        3.86582
H         -0.29881       -0.37444        3.06035
H         -3.19282        2.22057       -0.04799
C          3.40652        3.87188       -0.11768
C          2.28454        3.82921        0.70855
C          1.57392        2.64012        0.86794
C          1.97026        1.48022        0.19019
C          3.10761        1.53045       -0.62610
C          3.82189        2.71658       -0.77916
H          3.95945        4.80462       -0.24411
H          1.95933        4.72796        1.23727
H          0.70422        2.61500        1.53035
H          3.44242        0.62366       -1.13841
H          4.70348        2.73854       -1.42253
P          1.10907       -0.13480        0.39841
C          1.53785       -3.74455       -1.41604
H          0.62732       -3.13833       -0.63409
C          1.73652       -3.17677       -2.73816
H          2.75805       -3.03394       -3.10453
H          1.01571       -3.44349       -3.51696
C          1.63343       -0.15576       -2.95173
O          1.99575        0.64934       -3.69703
O         -0.49925       -3.24202        0.29179
C         -1.47191       -2.71528       -0.35965
O         -1.32251       -2.02842       -1.39602
C         -2.89328       -3.01355        0.14702
C         -3.70379       -1.72083        0.16239
H         -4.76453       -1.92838        0.37563
H         -3.33541       -1.03918        0.94281
H         -3.63776       -1.20053       -0.80221
C         -3.50657       -3.99937       -0.85253
H         -2.94124       -4.94380       -0.88243
H         -4.54483       -4.23910       -0.57374
H         -3.51144       -3.57228       -1.86479
C         -2.86498       -3.63241        1.53979
H         -2.39308       -2.95532        2.26762
H         -3.88909       -3.83980        1.88784
H         -2.29898       -4.57319        1.55387
C          2.68524       -4.01178       -0.49977
C          3.80219       -3.16543       -0.44065
C          2.63002       -5.10046        0.37979
C          4.83441       -3.40752        0.46003
H          3.84389       -2.28864       -1.09579
C          3.66636       -5.34806        1.27894
H          1.75600       -5.75732        0.35928
C          4.77290       -4.50227        1.32407
H          5.68898       -2.72839        0.49819
H          3.60329       -6.20475        1.95379
H          5.57951       -4.68646        2.03652
H          0.80785       -4.56864       -1.42295
O         -0.94626        1.22721       -1.11085
C         -1.14470        2.39204       -1.82816
C         -1.38260        4.66866       -3.39629
C         -1.41421        2.23923       -3.19865
C         -1.01607        3.64921       -1.23994
C         -1.13623        4.78960       -2.03001
C         -1.52151        3.40494       -3.96844
H         -0.81794        3.72656       -0.16989
H         -1.02886        5.77463       -1.57188
H         -1.73132        3.32016       -5.03684
H         -1.47696        5.55942       -4.01968
P         -1.57820        0.51876       -3.86125
C         -1.83130        0.89112       -5.65424
C         -2.01723        1.44863       -8.40383
C         -3.08072        0.96185       -6.28493
C         -0.67583        1.09345       -6.42670
C         -0.76756        1.38077       -7.78628
C         -3.17031        1.23407       -7.65045
H         -3.99422        0.80542       -5.70589
H          0.30678        1.03354       -5.94953
H          0.14187        1.54318       -8.36882
H         -4.15192        1.28435       -8.12702
H         -2.09099        1.66423       -9.47171
C         -3.29650        0.10096       -3.34277
C         -5.91787       -0.69089       -2.71338
C         -4.19573        1.00677       -2.76662
C         -3.72423       -1.21334       -3.58171
C         -5.02914       -1.60065       -3.28766
C         -5.49420        0.60915       -2.44345
H         -3.88682        2.03953       -2.58161
H         -3.01941       -1.93797       -3.99866
H         -5.34917       -2.62536       -3.48977
H         -6.18289        1.32677       -1.99143
H         -6.93689       -0.99829       -2.46948
103
AF8
Pd         1.62917       -0.84760       -0.56499
C          3.79440       -1.66951        5.06456
C          4.24637       -0.47125        4.51680
C          3.52691        0.15526        3.49919
C          2.34313       -0.41449        3.00915
C          1.90568       -1.63193        3.55697
C          2.61875       -2.24456        4.58289
H          4.35892       -2.15789        5.86147
H          5.16628       -0.01177        4.88459
H          3.89541        1.09690        3.08716
H          0.99168       -2.10517        3.19174
H          2.25873       -3.18909        4.99541
C         -2.75289        1.59464        3.07392
C         -1.91405        0.91600        3.95787
C         -0.66059        0.47961        3.52887
C         -0.22879        0.70903        2.21846
C         -1.10579        1.36423        1.33504
C         -2.35560        1.81438        1.75751
H         -3.73367        1.94319        3.40373
H         -2.22722        0.73744        4.98803
H          0.00569       -0.02450        4.23241
H         -3.00945        2.32248        1.04610
C          3.30645        4.57393        1.39189
C          2.30830        4.29081        2.32422
C          1.74247        3.01838        2.38162
C          2.16371        2.01185        1.50075
C          3.18195        2.30023        0.58533
C          3.74822        3.57307        0.52827
H          3.74326        5.57332        1.34224
H          1.96558        5.06632        3.01282
H          0.96108        2.80936        3.11736
H          3.53697        1.51502       -0.08678
H          4.53549        3.78220       -0.19853
P          1.44886        0.30604        1.56920
C          1.61698       -3.07569       -0.37398
H          0.05330       -2.22314        1.21023
C          2.00476       -2.64570       -1.65877
H          3.05833       -2.65993       -1.95545
H          1.28948       -2.71239       -2.48183
C          1.88325        0.60383       -1.82661
O          1.99264        1.46672       -2.58831
O         -0.73275       -2.54365        1.70878
C         -1.80098       -2.09397        1.01394
O         -1.67954       -1.42447        0.00967
C         -3.13095       -2.58198        1.57363
C         -4.15616       -1.45811        1.44162
H         -5.16911       -1.84233        1.63328
H         -3.95742       -0.65433        2.16476
H         -4.13205       -1.02094        0.43524
C         -3.54011       -3.76071        0.67819
H         -2.79721       -4.57173        0.71338
H         -4.50338       -4.17233        1.01378
H         -3.64839       -3.43897       -0.36716
C         -3.01704       -3.04009        3.02419
H         -2.65355       -2.23077        3.67397
H         -4.00501       -3.35029        3.39569
H         -2.33215       -3.89087        3.13515
C          2.53771       -3.56511        0.66735
C          3.85391       -3.08465        0.79804
C          2.10713       -4.55034        1.57191
C          4.70437       -3.58277        1.77809
H          4.19819       -2.29047        0.12771
C          2.96345       -5.05675        2.54806
H          1.08385       -4.92933        1.49498
C          4.26790       -4.57832        2.65601
H          5.71784       -3.18443        1.86580
H          2.60568       -5.83114        3.23113
H          4.93798       -4.96637        3.42593
H          0.59217       -3.45649       -0.28729
O         -0.68915        1.49152        0.03436
C         -0.94157        2.64725       -0.67883
C         -1.26662        4.91996       -2.23248
C         -1.29310        2.49098       -2.02912
C         -0.76714        3.90411       -0.10142
C         -0.93287        5.04313       -0.88434
C         -1.44323        3.65604       -2.79344
H         -0.48973        3.97731        0.95190
H         -0.78848        6.02878       -0.43774
H         -1.71372        3.56968       -3.84819
H         -1.39435        5.81001       -2.85104
P         -1.49465        0.76880       -2.68197
C         -1.70240        1.13750       -4.48365
C         -1.81142        1.67676       -7.24215
C         -2.93408        1.21629       -5.14787
C         -0.52554        1.32379       -5.22757
C         -0.57936        1.60151       -6.59097
C         -2.98544        1.47945       -6.51741
H         -3.86500        1.07413       -4.59357
H          0.44367        1.25995       -4.72548
H          0.34679        1.75109       -7.15010
H         -3.95406        1.53594       -7.01930
H         -1.85510        1.88502       -8.31315
C         -3.24482        0.41620       -2.21102
C         -5.92270       -0.27049       -1.69469
C         -4.13399        1.35946       -1.68187
C         -3.71223       -0.88448       -2.45321
C         -5.04212       -1.22100       -2.21511
C         -5.46124        1.01472       -1.41675
H         -3.79500        2.38185       -1.49197
H         -3.01858       -1.63813       -2.83705
H         -5.39156       -2.23485       -2.42462
H         -6.14233        1.76355       -1.00563
H         -6.96389       -0.53513       -1.49875
87
AF9
Pd         0.42674        0.15450       -1.21309
C         -0.50859       -0.91723       -2.55122
O         -1.09589       -1.61735       -3.24234
H         -2.85000       -6.08716       -0.01763
C         -2.10170       -5.30108        0.09219
C         -0.17072       -3.26724        0.36027
C         -0.74887       -5.62549        0.18638
C         -2.50210       -3.96748        0.14072
C         -1.54230       -2.97184        0.28057
C          0.20540       -4.61823        0.31403
H         -0.43150       -6.66859        0.15388
H          1.26433       -4.88192        0.36737
H         -6.14781        0.63307       -3.60609
C         -5.27236        0.72623       -2.96148
C         -3.02924        0.95810       -1.30896
C         -4.06285        1.18109       -3.48933
C         -5.36031        0.38880       -1.61210
C         -4.24473        0.50672       -0.78332
C         -2.94445        1.29107       -2.66847
H         -6.30497        0.03336       -1.19716
H         -4.32263        0.24762        0.27511
O         -1.96374       -1.64599        0.26418
P         -1.54057        1.16335       -0.27019
C         -1.40548        2.96758        0.00900
C         -1.13539        5.72137        0.44641
C         -2.42782        3.84708       -0.37107
C         -0.24796        3.48375        0.60957
C         -0.11747        4.84972        0.83646
C         -2.28615        5.21820       -0.15644
H         -3.33888        3.46556       -0.83645
H          0.56182        2.80924        0.90595
H          0.78799        5.23638        1.30726
H         -3.08653        5.89478       -0.46053
H         -1.02878        6.79482        0.61174
C         -1.93736        0.44385        1.35745
C         -2.25912       -0.80510        3.84213
C         -2.05191        1.20575        2.52693
C         -2.01257       -0.95721        1.45701
C         -2.16579       -1.58465        2.69132
C         -2.21442        0.58636        3.76399
H         -2.00218        2.29512        2.46563
H         -2.20461       -2.67384        2.74798
H         -2.30094        1.19151        4.66707
H         -2.37364       -1.29611        4.81002
P          1.03254       -1.87809        0.44814
C          2.61798       -2.63092       -0.06613
C          5.07765       -3.54576       -1.05918
C          2.69419       -3.25078       -1.32593
C          3.79195       -2.46086        0.68013
C          5.01344       -2.91653        0.18213
C          3.91322       -3.71485       -1.81153
H          1.78798       -3.37859       -1.92726
H          3.75415       -1.97764        1.65953
H          5.91964       -2.78329        0.77567
H          3.95572       -4.20817       -2.78422
H          6.03359       -3.90543       -1.44284
C          1.22874       -1.58055        2.24846
C          1.52540       -1.07225        4.98423
C          1.27731       -0.26529        2.72302
C          1.32588       -2.64355        3.15862
C          1.47436       -2.38813        4.51897
C          1.42698       -0.01133        4.08609
H          1.17970        0.56650        2.01831
H          1.28366       -3.67585        2.80056
H          1.55188       -3.22013        5.22119
H          1.45751        1.01849        4.44699
H          1.64011       -0.87544        6.05162
H          1.24619        1.10943       -0.19237
C          2.37904        0.33065       -2.23840
H          2.92150       -0.60069       -2.05719
H          2.14596        0.56209       -3.28037
C          2.48531        1.38288       -1.30819
H          3.13504        1.19395       -0.44364
C          2.27257        2.81277       -1.61716
C          1.93415        5.54254       -2.15516
C          1.33852        3.23962       -2.57272
C          3.02571        3.77241       -0.92891
C          2.86460        5.12944       -1.20412
C          1.17002        4.59274       -2.83847
H          0.72102        2.49795       -3.08904
H          3.75469        3.45040       -0.18034
H          3.46668        5.86597       -0.66927
H          0.43300        4.91322       -3.57675
H          1.79738        6.60510       -2.36264
H         -3.55234       -3.68164        0.06900
H         -3.98995        1.44664       -4.54513
H         -1.99494        1.64410       -3.08441
87
AF10
Pd        -0.00647        0.42134       -1.42979
C         -0.90297        0.02475       -3.15290
O         -1.48957       -0.22036       -4.10537
H         -4.83920       -4.45713       -1.63500
C         -3.89320       -3.96309       -1.40934
C         -1.45305       -2.67434       -0.83717
C         -2.69516       -4.67207       -1.47230
C         -3.88353       -2.61453       -1.06044
C         -2.67767       -1.98387       -0.77217
C         -1.48998       -4.03158       -1.19306
H         -2.69414       -5.72780       -1.74610
H         -0.55556       -4.59374       -1.25744
H         -5.77972        3.63989       -3.89397
C         -4.96341        3.32290       -3.24298
C         -2.87479        2.50660       -1.57629
C         -3.64153        3.43560       -3.67725
C         -5.24087        2.80183       -1.98030
C         -4.20155        2.39552       -1.14395
C         -2.60054        3.02315       -2.85071
H         -6.27374        2.71211       -1.63976
H         -4.42390        1.99382       -0.15249
O         -2.70691       -0.61848       -0.51888
P         -1.47592        2.02661       -0.50864
C         -0.80303        3.58620        0.15997
C          0.24875        5.92648        1.27587
C         -1.49412        4.79853        0.03467
C          0.42117        3.55751        0.84380
C          0.93885        4.72007        1.40677
C         -0.96322        5.96304        0.58884
H         -2.44923        4.83638       -0.49377
H          0.96803        2.61366        0.94123
H          1.88822        4.68706        1.94507
H         -1.50520        6.90425        0.48429
H          0.65987        6.84028        1.70774
C         -2.18744        1.16191        0.94095
C         -2.97457       -0.37344        3.15009
C         -2.16054        1.70263        2.23191
C         -2.64079       -0.16122        0.77993
C         -3.02750       -0.93030        1.87374
C         -2.55382        0.94236        3.33172
H         -1.81290        2.72729        2.37871
H         -3.36179       -1.95857        1.72407
H         -2.52552        1.37898        4.33042
H         -3.27271       -0.97787        4.00844
P          0.14164       -1.81693       -0.49339
C          1.40325       -2.95810       -1.16708
C          3.38623       -4.57532       -2.30266
C          1.55794       -3.01965       -2.56110
C          2.25172       -3.71205       -0.34712
C          3.23983       -4.51510       -0.91789
C          2.53865       -3.83032       -3.12534
H          0.90185       -2.42941       -3.20939
H          2.15120       -3.66549        0.73985
H          3.89895       -5.09869       -0.27241
H          2.64668       -3.87668       -4.21026
H          4.16204       -5.20285       -2.74407
C          0.31947       -1.93247        1.32852
C          0.66915       -2.15241        4.09803
C          1.08231       -0.98606        2.02280
C         -0.26020       -2.99786        2.03385
C         -0.08689       -3.10325        3.41183
C          1.25736       -1.09812        3.40096
H          1.55626       -0.15894        1.48496
H         -0.85586       -3.74733        1.50609
H         -0.54573       -3.93335        3.95198
H          1.85686       -0.35402        3.92875
H          0.80108       -2.23527        5.17825
H          0.53417        0.76323        0.00903
C          2.32700        0.68557       -2.76052
H          2.57106       -0.36976       -2.91002
H          1.88383        1.21153       -3.60685
C          2.68608        1.35949       -1.64254
H          2.46256        2.43242       -1.59402
C          3.38450        0.81498       -0.47682
C          4.67408       -0.16192        1.82545
C          3.79748       -0.52688       -0.39970
C          3.64639        1.65731        0.61693
C          4.28234        1.17496        1.75880
C          4.43387       -1.00742        0.73951
H          3.63296       -1.19966       -1.24463
H          3.35725        2.71005        0.55579
H          4.48385        1.84757        2.59474
H          4.75323       -2.05088        0.77914
H          5.17697       -0.54321        2.71590
H         -3.42126        3.84173       -4.66568
H         -4.80372       -2.03066       -1.01194
H         -1.56495        3.10607       -3.19506
36
AF11
Pd        -0.03019        1.17273        0.00552
C          1.50108       -0.20165       -2.02240
H          0.56568       -0.74076       -2.23580
C          1.19321        1.23650       -1.66260
H          2.10291        1.83546       -1.51614
H          0.53456        1.73714       -2.39037
C          1.27168        2.12018        0.92054
O          2.11397        2.68161        1.46572
O         -1.86642        0.58036        1.16231
C         -2.25956       -0.01559        0.11928
O         -1.53181        0.02605       -0.94408
C         -3.55336       -0.80800        0.08813
C         -3.17563       -2.28518       -0.07855
H         -4.08311       -2.90547       -0.11810
H         -2.60837       -2.44801       -1.00514
H         -2.56492       -2.64089        0.76467
C         -4.32670       -0.60153        1.38492
H         -4.58940        0.45476        1.53236
H         -5.25829       -1.18590        1.36744
H         -3.73951       -0.91576        2.25762
C         -4.38146       -0.35336       -1.11596
H         -3.82608       -0.48586       -2.05348
H         -5.31022       -0.93926       -1.17853
H         -4.66076        0.70719       -1.03482
C          2.27624       -0.91487       -0.94659
C          1.61306       -1.73636       -0.02641
C          3.65159       -0.71142       -0.79138
C          2.30552       -2.33812        1.02308
H          0.53625       -1.89830       -0.14042
C          4.34795       -1.31071        0.25759
H          4.18398       -0.07378       -1.50359
C          3.67614       -2.12479        1.16925
H          1.77202       -2.97662        1.73021
H          5.42188       -1.14281        0.36268
H          4.22070       -2.59448        1.99055
H          2.07923       -0.20028       -2.96591
36
TS_AF11-12
Pd        -0.13860        1.61524       -0.20554
C          1.45939        0.45927       -1.26637
H          0.20796       -0.01133       -1.11019
C          1.66295        1.89751       -1.13767
H          2.44524        2.25684       -0.46160
H          1.55301        2.50874       -2.03902
C         -0.59583        3.30107        0.52588
O         -0.83053        4.34553        0.94667
O         -1.75089        0.27416        0.41041
C         -1.70169       -0.81100       -0.25084
O         -0.85000       -1.06826       -1.14979
C         -2.71534       -1.91002        0.08548
C         -1.92063       -3.04944        0.73437
H         -2.59163       -3.88268        0.99176
H         -1.14453       -3.42645        0.05444
H         -1.42867       -2.71791        1.66101
C         -3.78160       -1.39890        1.04577
H         -4.34241       -0.55865        0.61417
H         -4.49735       -2.20150        1.27924
H         -3.34024       -1.04687        1.98697
C         -3.35567       -2.40683       -1.21111
H         -2.59449       -2.76783       -1.91453
H         -4.05367       -3.23051       -0.99913
H         -3.92535       -1.60879       -1.70982
C          2.22125       -0.49744       -0.40121
C          2.66821       -0.14121        0.87774
C          2.45305       -1.80132       -0.85422
C          3.35232       -1.05862        1.67133
H          2.46700        0.86210        1.26413
C          3.13787       -2.71954       -0.06157
H          2.08064       -2.09830       -1.83789
C          3.59324       -2.35053        1.20341
H          3.69451       -0.76367        2.66516
H          3.31293       -3.73086       -0.43365
H          4.12735       -3.06961        1.82708
H          1.37993        0.11673       -2.30921
36
AF12
Pd         1.75643        0.30081       -0.08736
C          1.00119       -1.37044       -1.26285
H         -0.19798        0.72109       -1.65738
C          2.39197       -1.47597       -1.03370
H          2.78294       -2.16119       -0.27464
H          3.08471       -1.26311       -1.85118
C          3.18364        1.29929        0.73100
O          4.11481        1.85720        1.12319
O         -0.23005        1.39859        0.51079
C         -1.18418        1.46256       -0.25589
O         -1.10229        1.08853       -1.53515
C         -2.56901        1.92067        0.15501
C         -3.42487        0.65054        0.27558
H         -4.43586        0.91867        0.61491
H         -3.51243        0.13092       -0.68843
H         -2.99680       -0.05433        1.00349
C         -2.48447        2.62488        1.50422
H         -1.85012        3.52032        1.45285
H         -3.48793        2.93694        1.82563
H         -2.06398        1.96661        2.27461
C         -3.16012        2.84983       -0.90652
H         -3.24612        2.35281       -1.88094
H         -4.16498        3.17134       -0.59800
H         -2.54817        3.75355       -1.03936
C         -0.04456       -2.05953       -0.48531
C          0.17017       -2.51028        0.83087
C         -1.31533       -2.26345       -1.04878
C         -0.83953       -3.15017        1.54137
H          1.14182       -2.34165        1.30370
C         -2.32461       -2.90965       -0.33849
H         -1.50772       -1.91056       -2.06631
C         -2.09319       -3.35808        0.96109
H         -0.64769       -3.48885        2.56173
H         -3.30093       -3.06173       -0.80469
H         -2.88300       -3.86256        1.52066
H          0.68952       -1.07562       -2.27477
104
IS1
Pd        -0.97458       -0.62988        0.35278
C         -4.15414       -5.63682        1.48632
C         -2.95362       -5.71891        2.18720
C         -2.22074       -4.56368        2.46445
C         -2.68092       -3.31685        2.02820
C         -3.88037       -3.24101        1.30233
C         -4.61622       -4.39437        1.04756
H         -4.72989       -6.54058        1.27699
H         -2.58336       -6.68697        2.53073
H         -1.28814       -4.64127        3.02769
H         -4.23574       -2.27110        0.94024
H         -5.55323       -4.32490        0.49066
C         -4.80904        0.53887        5.06799
C         -4.96980       -0.83028        4.86233
C         -4.05234       -1.53503        4.08543
C         -2.94445       -0.89575        3.50851
C         -2.78973        0.47595        3.76378
C         -3.71083        1.19554        4.51806
H         -5.53555        1.09802        5.66012
H         -5.82174       -1.35485        5.29793
H         -4.20574       -2.60197        3.91262
H         -3.54919        2.26502        4.66125
C          1.81719       -3.18480        4.90355
C          0.64065       -2.81282        5.55302
C         -0.45877       -2.37209        4.81706
C         -0.38544       -2.28905        3.42241
C          0.80225       -2.66049        2.77583
C          1.89528       -3.11260        3.51215
H          2.67594       -3.53002        5.48275
H          0.57690       -2.86497        6.64207
H         -1.37869       -2.08292        5.33304
H          0.85574       -2.59375        1.68291
H          2.81359       -3.40450        2.99757
P         -1.77915       -1.74992        2.35293
C          0.71166       -0.74266       -2.10931
H          0.31549       -1.76350       -2.23769
H          1.56920       -0.83221       -1.41967
C         -0.35570        0.13607       -1.50056
H         -0.01677        1.18618       -1.44882
H         -1.30116        0.12402       -2.06908
O         -1.88362       -2.12178       -0.90876
C         -3.02041       -1.63645       -1.27217
O         -3.53163       -0.60959       -0.78968
C         -3.70981       -2.37115       -2.43697
C         -5.22323       -2.24399       -2.29937
H         -5.73447       -2.69405       -3.16459
H         -5.58671       -2.75680       -1.39539
H         -5.52175       -1.19106       -2.21951
C         -3.24575       -1.64860       -3.70745
H         -2.15061       -1.69971       -3.81228
H         -3.69156       -2.10788       -4.60367
H         -3.53646       -0.58777       -3.68682
C         -3.29294       -3.83676       -2.50234
H         -3.54866       -4.37139       -1.57533
H         -3.79998       -4.34515       -3.33800
H         -2.20905       -3.93615       -2.64426
O         -1.71563        1.15117        3.20882
C         -0.50443        1.07018        3.86272
C          2.00859        1.03274        5.03989
C          0.63141        1.06963        3.03838
C         -0.39969        1.03345        5.25104
C          0.86470        1.00807        5.83521
C          1.88931        1.06635        3.65108
H         -1.30269        1.01953        5.86388
H          0.95208        0.97521        6.92297
H          2.78939        1.08541        3.03391
H          2.99853        1.02397        5.49839
P          0.32892        1.00790        1.22655
C         -0.34438        2.68117        0.88509
C         -1.43847        5.20633        0.40464
C          0.32610        3.83335        1.31699
C         -1.57202        2.79919        0.22270
C         -2.11431        4.06149       -0.01583
C         -0.21799        5.09208        1.07252
H          1.27982        3.74464        1.84585
H         -2.10152        1.89449       -0.09731
H         -3.07239        4.14725       -0.53172
H          0.31051        5.98697        1.40737
H         -1.86519        6.19358        0.21546
C          2.00839        0.98634        0.49138
C          4.39784        0.61199       -0.93851
C          2.84819       -0.10476        0.77054
C          2.38799        1.88952       -0.50950
C          3.57247        1.69733       -1.22215
C          4.03833       -0.28244        0.07104
H          2.55000       -0.83483        1.52902
H          1.74278        2.73690       -0.75391
H          3.84236        2.39521       -2.01784
H          4.67577       -1.14016        0.29543
H          5.31152        0.45165       -1.51401
C          1.23712       -0.19567       -3.43903
H          1.33167        0.90230       -3.36469
H          0.48279       -0.35814       -4.23062
C          2.56602       -0.75024       -3.87961
C          5.08667       -1.72519       -4.69262
C          3.40566        0.00977       -4.70619
C          3.01839       -2.01066       -3.46892
C          4.26396       -2.49362       -3.87055
C          4.64958       -0.46800       -5.11188
H          3.07438        1.00133       -5.02978
H          2.38913       -2.62305       -2.81901
H          4.59413       -3.47997       -3.53626
H          5.28450        0.14623       -5.75466
H          6.06253       -2.10267       -5.00501
104
TS_IS1-2
Pd        -0.09623       -0.87196       -0.65198
C          3.84626       -1.84417        4.08879
C          4.14626       -0.59191        3.55644
C          3.22175        0.07249        2.74917
C          1.98504       -0.51802        2.45351
C          1.69423       -1.78593        2.98274
C          2.61472       -2.43473        3.80263
H          4.57186       -2.36034        4.72087
H          5.10813       -0.12086        3.77086
H          3.48029        1.05300        2.34418
H          0.75254       -2.27891        2.72660
H          2.36845       -3.41849        4.20898
C         -2.69381        1.65014        4.14255
C         -1.55822        1.06413        4.69799
C         -0.50498        0.66028        3.87730
C         -0.55915        0.84244        2.48934
C         -1.71057        1.44619        1.95730
C         -2.77356        1.83748        2.76362
H         -3.52579        1.95488        4.77997
H         -1.49084        0.91117        5.77658
H          0.37473        0.18952        4.32230
H         -3.65573        2.27696        2.29540
C          3.16804        4.05249        0.17759
C          2.38489        4.07777        1.33199
C          1.62563        2.96463        1.68919
C          1.62660        1.82115        0.88151
C          2.39931        1.80932       -0.28548
C          3.17697        2.91444       -0.62882
H          3.76830        4.92287       -0.09528
H          2.36771        4.96990        1.96178
H          1.02449        2.98675        2.60288
H          2.38712        0.91867       -0.92325
H          3.78573        2.88654       -1.53683
P          0.74979        0.26473        1.32262
C          0.11978       -3.09769       -1.11309
H         -0.18088       -2.69577        0.19673
C         -0.38547       -2.24784       -2.16998
H          0.26738       -1.97676       -3.00776
H         -1.44214       -2.35131       -2.44552
O         -0.67330       -3.08556        1.47541
C         -1.82666       -2.52920        1.63603
O         -2.32313       -1.68836        0.86623
C         -2.61842       -3.01546        2.86722
C         -3.74327       -2.03796        3.18269
H         -4.34477       -2.39766        4.03234
H         -3.34496       -1.04651        3.44388
H         -4.40520       -1.90313        2.31739
C         -3.19986       -4.38539        2.50324
H         -2.40090       -5.09833        2.25428
H         -3.77936       -4.79979        3.34310
H         -3.87316       -4.31277        1.63577
C         -1.68976       -3.16237        4.07118
H         -1.23041       -2.19894        4.34458
H         -2.24777       -3.52228        4.94998
H         -0.87919       -3.87451        3.86394
H         -0.58239       -3.90499       -0.85222
O         -1.81276        1.58631        0.58256
C         -1.38657        2.75043       -0.01674
C         -0.63192        5.02700       -1.42241
C         -0.90561        2.61286       -1.33145
C         -1.46076        3.99640        0.60217
C         -1.07534        5.13260       -0.10561
C         -0.55200        3.77350       -2.02776
H         -1.81583        4.07130        1.63123
H         -1.13286        6.10970        0.37809
H         -0.20384        3.69678       -3.05993
H         -0.34692        5.91927       -1.98192
P         -0.80918        0.89480       -1.98860
C          0.13511        1.01354       -3.55724
C          1.75590        0.88506       -5.85433
C         -0.24565        0.23410       -4.66098
C          1.34941        1.71422       -3.62030
C          2.14687        1.65722       -4.76056
C          0.55896        0.17191       -5.79757
H         -1.17964       -0.33261       -4.63040
H          1.67290        2.31303       -2.76700
H          3.08525        2.21635       -4.78974
H          0.24369       -0.43807       -6.64666
H          2.38220        0.83794       -6.74739
C         -2.55471        0.65718       -2.52765
C         -5.23864        0.35008       -3.24461
C         -3.09599        1.41256       -3.57815
C         -3.36726       -0.24101       -1.82661
C         -4.70763       -0.38813       -2.18871
C         -4.43072        1.25256       -3.93988
H         -2.46821        2.12583       -4.12044
H         -2.95231       -0.80942       -0.98755
H         -5.33791       -1.08765       -1.63576
H         -4.84405        1.83759       -4.76419
H         -6.28645        0.22753       -3.52738
C          1.55694       -3.61802       -1.14543
H          1.77619       -4.07853       -0.16914
H          1.61433       -4.43367       -1.88740
C          2.60813       -2.58936       -1.45708
C          4.56372       -0.63848       -2.01826
C          3.35105       -1.99572       -0.42693
C          2.87281       -2.19177       -2.77516
C          3.83363       -1.22049       -3.05447
C          4.32336       -1.03529       -0.70218
H          3.17228       -2.30499        0.60673
H          2.32694       -2.66151       -3.59848
H          4.01934       -0.92587       -4.08972
H          4.89231       -0.59133        0.11875
H          5.32536        0.11424       -2.23623
88
IS3
Pd        -0.11467        0.44724       -1.03196
C         -2.27002       -5.07839       -1.68814
C         -1.43341       -5.20863       -0.58134
C         -0.96504       -4.07560        0.08473
C         -1.33874       -2.80039       -0.35567
C         -2.17398       -2.67738       -1.47602
C         -2.63871       -3.80985       -2.13757
H         -2.63041       -5.96739       -2.20889
H         -1.13920       -6.19970       -0.23071
H         -0.31046       -4.18904        0.95222
H         -2.47590       -1.68393       -1.82445
H         -3.28551       -3.70270       -3.01002
C         -4.50077       -0.34998        3.22858
C         -4.38280       -1.60399        2.63130
C         -3.28164       -1.89807        1.82947
C         -2.26916       -0.94961        1.62242
C         -2.40713        0.30086        2.24559
C         -3.50947        0.60991        3.03423
H         -5.36806       -0.11428        3.84694
H         -5.15695       -2.35756        2.78080
H         -3.21223       -2.87648        1.34929
H         -3.57677        1.60259        3.48156
C          2.68072       -2.70506        3.15615
C          1.38412       -2.76070        3.66682
C          0.30790       -2.31399        2.90129
C          0.52582       -1.80549        1.61547
C          1.83200       -1.74894        1.10993
C          2.90506       -2.19910        1.87529
H          3.52009       -3.05626        3.75861
H          1.20765       -3.15572        4.66894
H         -0.70631       -2.35913        3.30807
H          2.00007       -1.35099        0.10231
H          3.91876       -2.15468        1.47255
P         -0.83325       -1.26457        0.51432
C          0.09731        0.13965       -3.36464
H         -0.70515        0.20118       -4.11939
H         -0.48100       -0.53393       -2.58859
C          0.43779        1.44647       -2.75632
H          1.49925        1.72477       -2.76431
H         -0.21972        2.29543       -2.98032
O         -1.45589        1.28086        2.00545
C         -0.29582        1.26774        2.75003
C          2.11573        1.39334        4.12426
C          0.84965        1.73514        2.08601
C         -0.24609        0.85691        4.07824
C          0.96864        0.91851        4.75863
C          2.05565        1.80139        2.79316
H         -1.14785        0.48850        4.57031
H          1.01418        0.59540        5.80004
H          2.95570        2.17031        2.29738
H          3.06074        1.44772        4.66552
P          0.65511        2.15101        0.31944
C         -0.41799        3.62699        0.30597
C         -2.07135        5.87782        0.30432
C         -0.14851        4.69828        1.17001
C         -1.52769        3.68395       -0.54333
C         -2.35118        4.80841       -0.54488
C         -0.97216        5.82099        1.16271
H          0.70719        4.65431        1.84959
H         -1.75446        2.83212       -1.19124
H         -3.21747        4.84625       -1.20714
H         -0.75681        6.65419        1.83361
H         -2.71650        6.75792        0.30384
C          2.31108        2.69008       -0.23600
C          4.83048        3.35597       -1.26080
C          3.33995        1.73439       -0.27181
C          2.55246        3.97639       -0.73096
C          3.81032        4.30381       -1.24037
C          4.59389        2.06885       -0.77307
H          3.15429        0.72149        0.09972
H          1.75932        4.72691       -0.72805
H          3.98909        5.30919       -1.62496
H          5.38912        1.32160       -0.78895
H          5.81168        3.61658       -1.66059
C          1.27319       -0.72185       -3.82705
H          1.66214       -0.28533       -4.76031
H          2.08286       -0.63484       -3.08381
C          0.90696       -2.16506       -4.02613
C          0.17367       -4.85461       -4.36462
C          0.24303       -2.58336       -5.18551
C          1.18649       -3.11282       -3.03432
C          0.82881       -4.44911       -3.20281
C         -0.12266       -3.91774       -5.35436
H          0.02526       -1.85706       -5.97412
H          1.70799       -2.80135       -2.12306
H          1.06875       -5.17737       -2.42565
H         -0.62862       -4.23000       -6.26983
H         -0.10133       -5.90223       -4.50190
88
TS_IS3-4
Pd        -0.55946       -0.40670       -0.64423
C         -2.54582       -6.12481       -0.97676
C         -1.64955       -6.12396        0.08949
C         -1.20509       -4.91817        0.63420
C         -1.65182       -3.70310        0.10203
C         -2.53747       -3.71071       -0.98424
C         -2.98758       -4.91506       -1.51531
H         -2.89571       -7.06973       -1.39658
H         -1.29432       -7.06717        0.50845
H         -0.51301       -4.93056        1.47918
H         -2.88686       -2.76565       -1.41085
H         -3.67889       -4.90930       -2.35981
C         -4.91814       -1.24097        3.56894
C         -4.78961       -2.47960        2.94318
C         -3.68116       -2.75140        2.14370
C         -2.66967       -1.79479        1.96728
C         -2.81604       -0.56125        2.62227
C         -3.92805       -0.27440        3.40630
H         -5.79232       -1.02256        4.18392
H         -5.56111       -3.24020        3.06841
H         -3.60625       -3.72015        1.64685
H         -4.00360        0.70784        3.87501
C          2.38314       -3.19338        3.55990
C          1.10035       -3.21857        4.10521
C         -0.00311       -2.87989        3.32285
C          0.17573       -2.50183        1.98762
C          1.46808       -2.47568        1.44511
C          2.56673       -2.82471        2.22644
H          3.24342       -3.46113        4.17554
H          0.95480       -3.50395        5.14868
H         -1.00639       -2.90367        3.75692
H          1.60618       -2.17769        0.39966
H          3.56965       -2.80612        1.79509
P         -1.21762       -2.09539        0.87300
C         -0.27691       -0.31696       -2.90091
H         -1.23825       -0.38291       -3.42289
H         -1.09910       -1.44928       -1.73221
C          0.05059        0.89330       -2.27154
H          1.10549        1.14699       -2.12677
H         -0.64383        1.73723       -2.30618
O         -1.86107        0.41861        2.41453
C         -0.76398        0.47166        3.25221
C          1.53362        0.72997        4.78581
C          0.41581        0.92603        2.64482
C         -0.80888        0.14121        4.60253
C          0.35132        0.27095        5.36440
C          1.56468        1.05892        3.43126
H         -1.73740       -0.21667        5.05024
H          0.32496        0.01537        6.42506
H          2.49151        1.42097        2.98152
H          2.43515        0.83717        5.38990
P          0.30008        1.29027        0.85527
C         -0.72351        2.80664        0.81345
C         -2.34531        5.08355        0.79325
C         -0.35954        3.93846        1.55731
C         -1.91559        2.81792        0.08071
C         -2.72323        3.95400        0.06910
C         -1.16573        5.07365        1.53967
H          0.55792        3.93151        2.15256
H         -2.22085        1.91924       -0.46539
H         -3.65290        3.95426       -0.50221
H         -0.87463        5.95346        2.11585
H         -2.97617        5.97394        0.78387
C          1.99242        1.78499        0.36571
C          4.57189        2.34666       -0.57831
C          3.01468        0.82742        0.47054
C          2.27376        3.02013       -0.23104
C          3.55956        3.29611       -0.69841
C          4.29700        1.11042        0.00886
H          2.80339       -0.14405        0.92778
H          1.48828        3.77083       -0.34150
H          3.76750        4.26280       -1.16010
H          5.08566        0.36204        0.10555
H          5.57589        2.56741       -0.94404
C          0.79003       -1.26852       -3.38339
H          1.10072       -0.89297       -4.37497
H          1.67723       -1.17951       -2.73728
C          0.36232       -2.70449       -3.50404
C         -0.41725       -5.39003       -3.74898
C         -0.53220       -3.09909       -4.50669
C          0.85026       -3.67327       -2.62035
C          0.46717       -5.00793       -2.74193
C         -0.92036       -4.43171       -4.62898
H         -0.91104       -2.35759       -5.21646
H          1.55551       -3.37919       -1.83687
H          0.86506       -5.75249       -2.04956
H         -1.60654       -4.72582       -5.42551
H         -0.71244       -6.43617       -3.85071
88
IS4
Pd        -1.21704       -0.46693       -0.76894
C         -3.10192       -6.21673       -1.13247
C         -2.12562       -6.22023       -0.13836
C         -1.67716       -5.01965        0.41285
C         -2.20244       -3.80053       -0.03565
C         -3.18390       -3.80464       -1.03584
C         -3.63373       -5.00542       -1.57813
H         -3.44873       -7.15741       -1.56338
H         -1.70455       -7.16349        0.21376
H         -0.90931       -5.04016        1.18875
H         -3.60374       -2.85943       -1.39208
H         -4.40051       -4.99489       -2.35448
C         -4.97187       -1.22128        3.83186
C         -5.01625       -2.43730        3.15183
C         -4.03021       -2.75747        2.22038
C         -2.97480       -1.87039        1.96563
C         -2.94393       -0.65783        2.67346
C         -3.93371       -0.32305        3.59043
H         -5.75089       -0.96566        4.55148
H         -5.82785       -3.14106        3.33985
H         -4.08294       -3.70655        1.68323
H         -3.88206        0.64108        4.09834
C          2.15486       -3.49381        2.96251
C          0.94745       -3.44498        3.65907
C         -0.22009       -3.04113        3.01312
C         -0.17732       -2.66908        1.66459
C          1.03682       -2.71699        0.96715
C          2.19732       -3.13422        1.61510
H          3.06520       -3.81455        3.47184
H          0.91158       -3.72416        4.71368
H         -1.16442       -3.01267        3.56331
H          1.06945       -2.42890       -0.08902
H          3.13841       -3.17457        1.06144
P         -1.67245       -2.21156        0.71818
C         -0.59859       -0.07309       -2.98181
H         -1.35201       -0.63439       -3.54176
H         -2.22374       -1.35024       -1.59995
C         -0.97333        1.11540       -2.40078
H         -0.21688        1.83430       -2.07234
H         -1.99144        1.49499       -2.51429
O         -1.94431        0.25135        2.37163
C         -0.77824        0.25791        3.11646
C          1.64330        0.41660        4.46373
C          0.37046        0.65329        2.41284
C         -0.72951       -0.06529        4.46830
C          0.49125        0.01344        5.13654
C          1.58079        0.73837        3.10870
H         -1.63414       -0.37919        4.99123
H          0.53599       -0.23649        6.19785
H          2.48451        1.05972        2.58677
H          2.59350        0.48729        4.99405
P          0.12915        1.05049        0.64018
C         -0.69888        2.68437        0.74174
C         -2.03704        5.12716        0.99472
C         -0.05801        3.78299        1.33302
C         -2.02125        2.81507        0.30201
C         -2.68763        4.03318        0.42654
C         -0.72359        5.00020        1.45030
H          0.96672        3.68636        1.70269
H         -2.53598        1.94720       -0.12340
H         -3.71913        4.12598        0.08281
H         -0.21671        5.85287        1.90509
H         -2.55685        6.08188        1.09054
C          1.80234        1.36874       -0.02796
C          4.30453        1.65677       -1.26747
C          2.77241        0.35900        0.07867
C          2.09760        2.51775       -0.77651
C          3.34132        2.65626       -1.39327
C          4.01744        0.50955       -0.52627
H          2.55122       -0.55080        0.64336
H          1.35668        3.31435       -0.87846
H          3.55805        3.55663       -1.97056
H          4.76588       -0.27929       -0.42314
H          5.27917        1.77194       -1.74440
C          0.82437       -0.50513       -3.14238
H          1.07362       -0.36295       -4.21172
H          1.48561        0.18700       -2.59632
C          1.15135       -1.92951       -2.75688
C          1.85370       -4.56013       -2.03888
C          0.18777       -2.94528       -2.72280
C          2.47609       -2.25805       -2.43852
C          2.82605       -3.55990       -2.08511
C          0.53525       -4.24882       -2.36556
H         -0.85239       -2.72812       -2.97608
H          3.24164       -1.47824       -2.47513
H          3.86546       -3.79545       -1.84590
H         -0.23491       -5.02283       -2.34481
H          2.12548       -5.57921       -1.75818
87
IS2
Pd         0.40951        0.19053        1.49329
C         -3.02129       -4.65622        2.48416
C         -3.31710       -4.30800        1.16671
C         -2.47359       -3.45083        0.45851
C         -1.32970       -2.92093        1.06790
C         -1.04315       -3.27246        2.39473
C         -1.87599       -4.14138        3.09533
H         -3.68456       -5.32440        3.03720
H         -4.21326       -4.70476        0.68426
H         -2.72036       -3.17879       -0.57093
H         -0.16403       -2.83815        2.88167
H         -1.63947       -4.40661        4.12814
C          3.22112       -4.58760       -1.18324
C          2.02840       -5.12133       -0.69992
C          0.98914       -4.27643       -0.31326
C          1.10201       -2.88048       -0.41002
C          2.30958       -2.37264       -0.92271
C          3.35998       -3.20611       -1.29537
H          4.04403       -5.24272       -1.47466
H          1.90536       -6.20223       -0.61197
H          0.07033       -4.71273        0.08405
H          4.27923       -2.75083       -1.66790
C         -2.71452       -0.34104       -3.39131
C         -1.92611       -1.48429       -3.52401
C         -1.15301       -1.93242       -2.45310
C         -1.15672       -1.23339       -1.24043
C         -1.95072       -0.08458       -1.11569
C         -2.72904        0.35644       -2.18299
H         -3.31480        0.00895       -4.23386
H         -1.90779       -2.02964       -4.47042
H         -0.53358       -2.82736       -2.56558
H         -1.95039        0.46056       -0.16462
H         -3.34108        1.25446       -2.06849
P         -0.18995       -1.72069        0.24899
C         -0.24717        0.12076        3.55847
C          0.37867        1.35591        3.27563
H         -0.19593        2.28198        3.16263
H          1.41160        1.50783        3.60658
H          0.37209       -0.61650        4.08630
O          2.50203       -1.00321       -1.00516
C          1.98401       -0.34543       -2.10521
C          0.97140        1.10848       -4.23876
C          1.53226        0.96431       -1.87497
C          1.95208       -0.92223       -3.37250
C          1.44204       -0.18705       -4.44079
C          1.01935        1.67607       -2.96603
H          2.31054       -1.94358       -3.51358
H          1.40838       -0.63715       -5.43500
H          0.63455        2.68668       -2.81312
H          0.56047        1.68091       -5.07203
P          1.48012        1.54794       -0.12887
C          0.75857        3.23246       -0.31898
C         -0.45848        5.74021       -0.61316
C          1.49000        4.32299       -0.81013
C         -0.58536        3.41502        0.02977
C         -1.19256        4.66114       -0.12194
C          0.88435        5.56968       -0.95384
H          2.54164        4.19396       -1.08164
H         -1.14604        2.56696        0.43742
H         -2.24106        4.79366        0.15376
H          1.46348        6.41372       -1.33459
H         -0.93070        6.71846       -0.72507
C          3.24226        1.94824        0.23322
C          5.87904        2.59953        0.94591
C          4.30741        1.62499       -0.61465
C          3.51575        2.59944        1.44602
C          4.82154        2.92997        1.79546
C          5.61735        1.94599       -0.25645
H          4.11715        1.12571       -1.56712
H          2.68936        2.85592        2.11501
H          5.01583        3.44466        2.73881
H          6.43843        1.68717       -0.92863
H          6.90465        2.85236        1.22202
C         -1.73012       -0.06747        3.83666
H         -1.98184        0.47537        4.76854
H         -1.90583       -1.12932        4.06818
C         -2.71945        0.33297        2.77265
C         -4.65766        1.02731        0.83758
C         -3.55388       -0.63582        2.19859
C         -2.88336        1.66367        2.35838
C         -3.83964        2.00666        1.40221
C         -4.50937       -0.29842        1.24070
H         -3.45678       -1.67618        2.52175
H         -2.27210        2.45010        2.80799
H         -3.95779        3.05215        1.10644
H         -5.14138       -1.07868        0.80927
H         -5.40836        1.29781        0.09181
88
TS_IS4-5
Pd         2.01935        0.66277        0.19014
C         -0.22868       -0.10068       -0.08289
C         -0.16322        1.26968       -0.13299
P          2.08968        2.22176        2.12227
P          4.30237        0.35889       -0.23394
C          4.67627       -0.45262       -1.83883
C          5.47438        0.15960       -2.81048
C          5.76189       -0.51031       -4.00167
C          5.27271       -1.79515       -4.22208
C          4.48031       -2.41314       -3.25162
C          4.17583       -1.74216       -2.07177
H          3.54720       -2.22660       -1.31746
H          4.09312       -3.42006       -3.41838
H          5.50558       -2.31834       -5.15101
H          6.37866       -0.02112       -4.75732
H          5.87610        1.16149       -2.64712
C          5.32042       -0.61501        0.95079
C          6.23970       -1.58235        0.51482
C          6.94324       -2.36306        1.42936
C          6.72773       -2.20720        2.79742
C          5.82752       -1.24683        3.25366
C          5.14860       -0.45379        2.33553
O          4.24308        0.48650        2.79505
C          4.69521        1.78800        2.93632
C          3.73940        2.78017        2.67898
C          4.11595        4.12019        2.81836
C          5.40993        4.45389        3.21607
C          6.33692        3.44833        3.48447
C          5.98674        2.10610        3.34515
H          6.71071        1.31455        3.54481
H          7.34748        3.70616        3.80605
H          5.69087        5.50243        3.32062
H          3.39148        4.90975        2.60727
C          1.34060        1.48873        3.63381
C          1.99421        1.48301        4.87205
C          1.37241        0.93374        5.99283
C          0.09389        0.38870        5.89345
C         -0.56658        0.39443        4.66493
C          0.05455        0.93641        3.54297
H         -0.48082        0.94333        2.59026
H         -1.57066       -0.02423        4.57903
H         -0.39032       -0.03806        6.77314
H          1.89248        0.93833        6.95233
H          2.99186        1.91570        4.97041
C          1.17296        3.79193        1.89645
C          1.10355        4.34938        0.61228
C          0.47099        5.57360        0.40725
C         -0.10672        6.24615        1.48426
C         -0.05181        5.69245        2.76353
C          0.58630        4.47111        2.97296
H          0.62864        4.04436        3.97842
H         -0.50858        6.21499        3.60568
H         -0.60817        7.20218        1.32477
H          0.42126        5.99988       -0.59620
H          1.54313        3.81021       -0.23269
H          5.64027       -1.09657        4.31783
H          7.26404       -2.83075        3.51410
H          7.65548       -3.10489        1.06645
H          6.40529       -1.73249       -0.55314
C          5.07585        2.00778       -0.38725
C          6.39144        2.26559        0.01138
C          6.93518        3.53636       -0.17299
C          6.17668        4.54775       -0.76113
C          4.86749        4.29122       -1.17111
C          4.31828        3.02606       -0.98280
H          3.29533        2.81161       -1.31205
H          4.27236        5.07904       -1.63668
H          6.60752        5.54053       -0.90139
H          7.95903        3.73641        0.14826
H          6.99110        1.47680        0.47337
H         -0.37726       -0.57362        0.89717
H         -0.15709        1.78875       -1.09680
H         -0.38779        1.88444        0.73939
C         -0.45539       -1.01913       -1.25492
H          0.10146       -1.95529       -1.10318
H         -1.52054       -1.30858       -1.18274
C         -0.17413       -0.44304       -2.61262
C         -1.03492        0.49755       -3.19255
C         -0.74215        1.05878       -4.43438
C          0.41790        0.68805       -5.11559
C          1.27459       -0.25903       -4.55642
C          0.97291       -0.82276       -3.31776
H          1.63255       -1.58427       -2.89367
H          2.17529       -0.57120       -5.08923
H          0.64429        1.12616       -6.08915
H         -1.42736        1.78436       -4.87649
H         -1.95052        0.78674       -2.66819
H          2.05351       -0.35201       -1.00512
88
IS5
Pd         1.92542        1.39538       -0.48642
C         -0.38131        1.34377       -0.15697
C         -0.11049        1.62401       -1.47782
P          2.02631        2.38676        1.77265
P          4.19394        1.08490       -0.94712
C          4.63744        0.90173       -2.71968
C          5.70990        1.60230       -3.28337
C          6.04917        1.40017       -4.62244
C          5.33534        0.49135       -5.39894
C          4.27059       -0.21686       -4.83757
C          3.91774       -0.00822       -3.50834
H          3.08117       -0.56620       -3.07546
H          3.70755       -0.93113       -5.44054
H          5.60396        0.33559       -6.44501
H          6.87912        1.95993       -5.05658
H          6.28345        2.31341       -2.68563
C          4.86069       -0.46102       -0.19924
C          5.62564       -1.37228       -0.94294
C          6.03542       -2.58388       -0.38908
C          5.67517       -2.91656        0.91555
C          4.91997       -2.02483        1.67546
C          4.53228       -0.80988        1.12135
O          3.73985        0.04515        1.87301
C          4.37481        1.09158        2.52919
C          3.66615        2.29952        2.59871
C          4.28328        3.38378        3.23439
C          5.54424        3.25319        3.81161
C          6.21040        2.03036        3.75978
C          5.63081        0.94326        3.11121
H          6.15235       -0.01275        3.04479
H          7.19399        1.91938        4.21916
H          6.00582        4.11156        4.30100
H          3.78111        4.35196        3.26238
C          0.86872        1.68390        3.02194
C          1.22014        0.55022        3.76876
C          0.29791       -0.03860        4.63226
C         -0.98520        0.49073        4.76174
C         -1.34096        1.62202        4.02873
C         -0.42309        2.21546        3.16400
H         -0.71600        3.11008        2.60867
H         -2.33824        2.05302        4.13305
H         -1.70427        0.02770        5.43919
H          0.58878       -0.91662        5.21143
H          2.21850        0.12000        3.68245
C          1.57680        4.16040        1.73573
C          1.40968        4.78986        0.49506
C          1.05785        6.13756        0.42426
C          0.86294        6.86658        1.59581
C          1.01036        6.24552        2.83772
C          1.36058        4.90010        2.91017
H          1.45394        4.41556        3.88579
H          0.84553        6.81192        3.75580
H          0.58469        7.92045        1.54329
H          0.92801        6.61571       -0.54802
H          1.54854        4.20913       -0.42350
H          4.62305       -2.25635        2.69967
H          5.98302       -3.87029        1.34668
H          6.63271       -3.27364       -0.98658
H          5.89797       -1.13627       -1.97316
C          5.24866        2.46188       -0.37036
C          6.54446        2.26660        0.12042
C          7.32021        3.36603        0.48593
C          6.81287        4.65903        0.35885
C          5.52242        4.85773       -0.13337
C          4.74296        3.76244       -0.49474
H          3.73075        3.91135       -0.88157
H          5.11911        5.86726       -0.23315
H          7.42536        5.51517        0.64686
H          8.32825        3.20937        0.87440
H          6.94834        1.25551        0.22204
H         -0.59333        2.18553        0.51177
H         -0.18399        0.85326       -2.24659
H         -0.08625        2.65722       -1.83136
C         -0.73045       -0.02633        0.37198
H         -0.50624       -0.06339        1.44866
H         -1.82668       -0.13797        0.29705
C         -0.02878       -1.14705       -0.34569
C         -0.54243       -1.69228       -1.52663
C          0.17113       -2.66071       -2.23377
C          1.40841       -3.10045       -1.76391
C          1.92406       -2.57588       -0.57808
C          1.20926       -1.60648        0.12508
H          1.60768       -1.19725        1.06007
H          2.88407       -2.93007       -0.19468
H          1.96324       -3.86399       -2.31240
H         -0.24662       -3.07998       -3.15101
H         -1.51550       -1.35632       -1.89638
H          1.94609        0.80868       -1.94528
88
TS_IS5-6
Pd         1.93766        1.49349       -0.43310
C         -0.27736        1.39925       -0.32251
C          0.07406        1.57527       -1.66711
P          1.99707        2.38932        1.82814
P          4.22934        1.13518       -0.88589
C          4.59978        0.90523       -2.66971
C          5.62144        1.60376       -3.32051
C          5.87109        1.37254       -4.67515
C          5.11813        0.43693       -5.37936
C          4.10145       -0.26820       -4.73071
C          3.83651       -0.02972       -3.38646
H          3.03680       -0.58396       -2.88276
H          3.50840       -1.00380       -5.27684
H          5.31858        0.25734       -6.43683
H          6.66269        1.93015       -5.17833
H          6.22414        2.33585       -2.77900
C          4.86649       -0.43043       -0.14722
C          5.62257       -1.34986       -0.88982
C          6.02329       -2.56400       -0.33465
C          5.66367       -2.89083        0.97178
C          4.91708       -1.99137        1.73102
C          4.53739       -0.77536        1.17364
O          3.75048        0.08426        1.92655
C          4.38094        1.15004        2.55037
C          3.63444        2.33265        2.65362
C          4.23027        3.43247        3.28310
C          5.51823        3.34601        3.80571
C          6.23288        2.15413        3.70100
C          5.66834        1.04875        3.07017
H          6.22424        0.11513        2.97053
H          7.24233        2.08093        4.10897
H          5.96546        4.21550        4.28856
H          3.69084        4.37896        3.34401
C          0.82498        1.64789        3.03351
C          1.19283        0.54058        3.81008
C          0.25813       -0.07780        4.63907
C         -1.05076        0.39745        4.70353
C         -1.42277        1.50268        3.93883
C         -0.49408        2.12372        3.10623
H         -0.79911        2.99525        2.52116
H         -2.44191        1.88954        3.99239
H         -1.77883       -0.08796        5.35524
H          0.55932       -0.93507        5.24348
H          2.21341        0.15713        3.77373
C          1.51921        4.15645        1.80518
C          1.40534        4.81802        0.57528
C          1.04217        6.16370        0.52455
C          0.78163        6.85776        1.70460
C          0.87787        6.20449        2.93482
C          1.24111        4.86151        2.98762
H          1.29923        4.35253        3.95352
H          0.66407        6.74384        3.85907
H          0.49345        7.90960        1.66717
H          0.95469        6.66748       -0.43945
H          1.59359        4.26430       -0.35174
H          4.62131       -2.21698        2.75681
H          5.96562       -3.84562        1.40474
H          6.61372       -3.25990       -0.93195
H          5.89496       -1.11768       -1.92114
C          5.37370        2.45635       -0.35121
C          6.71462        2.20333       -0.03579
C          7.56260        3.26015        0.29034
C          7.08130        4.56987        0.30199
C          5.74576        4.82610       -0.00806
C          4.89475        3.77196       -0.33063
H          3.84466        3.96584       -0.56928
H          5.36258        5.84818        0.00569
H          7.75013        5.39354        0.55760
H          8.60665        3.05885        0.53697
H          7.09754        1.17886       -0.04367
H         -0.59423        2.28427        0.24083
H         -0.06019        0.75698       -2.37903
H          0.06838        2.57666       -2.10409
C         -0.69948        0.05772        0.23530
H         -0.53401        0.04763        1.32320
H         -1.79262       -0.02961        0.10397
C          0.00439       -1.10513       -0.41146
C         -0.50816       -1.71541       -1.56087
C          0.19997       -2.72897       -2.20822
C          1.43282       -3.14830       -1.70977
C          1.94884       -2.55752       -0.55530
C          1.23835       -1.54455        0.08869
H          1.63548       -1.08855        1.00252
H          2.90575       -2.89421       -0.14897
H          1.98478       -3.94561       -2.21095
H         -0.21827       -3.19815       -3.10071
H         -1.47781       -1.39484       -1.95310
H          1.79415        1.11450       -1.97136
88
IS6
Pd         2.00560        1.62003       -0.29052
C         -0.05134        1.71582       -0.60611
C          0.37437        1.95064       -2.01716
P          1.90057        2.36634        1.89364
P          4.33289        1.12939       -0.72335
C          4.49092        0.77628       -2.51651
C          5.46934        1.34343       -3.33944
C          5.49854        1.03303       -4.70060
C          4.56304        0.15506       -5.24401
C          3.58291       -0.41245       -4.42609
C          3.54142       -0.09698       -3.07207
H          2.76979       -0.54123       -2.43219
H          2.84548       -1.10117       -4.84327
H          4.59364       -0.08572       -6.30789
H          6.26182        1.48207       -5.33838
H          6.20921        2.03162       -2.92463
C          4.89819       -0.44834        0.04309
C          5.59614       -1.42974       -0.67487
C          5.93914       -2.64430       -0.08275
C          5.58189       -2.90397        1.23971
C          4.88764       -1.94371        1.97422
C          4.55690       -0.73347        1.37487
O          3.78807        0.16780        2.09922
C          4.39098        1.32192        2.55982
C          3.56330        2.45238        2.64850
C          4.10770        3.63659        3.16186
C          5.44031        3.68925        3.56315
C          6.24804        2.55921        3.44432
C          5.72690        1.36653        2.94814
H          6.35163        0.47662        2.85208
H          7.29691        2.60107        3.74267
H          5.85160        4.62016        3.95497
H          3.48847        4.53352        3.22527
C          0.83051        1.46432        3.07073
C          1.35102        0.60079        4.04270
C          0.49133       -0.08785        4.89747
C         -0.88847        0.07847        4.79371
C         -1.41329        0.94525        3.83450
C         -0.56049        1.63260        2.97525
H         -0.97835        2.32469        2.23863
H         -2.49196        1.09174        3.75787
H         -1.55678       -0.46033        5.46715
H          0.90659       -0.75274        5.65657
H          2.42900        0.47289        4.14657
C          1.26978        4.08283        1.95111
C          1.28576        4.86047        0.78600
C          0.85159        6.18476        0.81607
C          0.39217        6.73886        2.01019
C          0.36847        5.96923        3.17423
C          0.80555        4.64685        3.14912
H          0.78487        4.04910        4.06421
H          0.00642        6.40097        4.10873
H          0.04573        7.77338        2.03391
H          0.86548        6.78259       -0.09668
H          1.63725        4.41379       -0.15120
H          4.58934       -2.12032        3.00866
H          5.84338       -3.85585        1.70432
H          6.48350       -3.39203       -0.66104
H          5.86163       -1.24499       -1.71852
C          5.65348        2.33808       -0.35135
C          7.00461        1.96465       -0.30826
C          7.98506        2.92246       -0.06351
C          7.62598        4.25648        0.14036
C          6.28424        4.63203        0.10386
C          5.29937        3.67504       -0.13711
H          4.24249        3.96205       -0.15186
H          6.00050        5.67273        0.27070
H          8.39706        5.00504        0.33097
H          9.03549        2.62751       -0.03365
H          7.29003        0.92053       -0.46581
H         -0.55645        2.56854       -0.13301
H         -0.12808        1.29802       -2.74970
H          0.31058        2.99791       -2.33368
C         -0.68084        0.37401       -0.29139
H         -0.84621        0.29225        0.79430
H         -1.68685        0.34396       -0.74929
C          0.13334       -0.80256       -0.77348
C         -0.12144       -1.40586       -2.01109
C          0.65126       -2.47814       -2.45999
C          1.69549       -2.96541       -1.67423
C          1.95919       -2.37765       -0.43659
C          1.18613       -1.30469        0.00963
H          1.37668       -0.86846        0.99665
H          2.76487       -2.76441        0.19149
H          2.29582       -3.80954       -2.01900
H          0.42612       -2.94301       -3.42202
H         -0.95461       -1.04719       -2.62257
H          1.46491        1.64701       -2.20414
88
TS_IS6-7
Pd         2.13424        0.25747       -0.31887
C         -0.00119        0.74755       -0.45216
C         -0.20677        2.13100       -0.98941
P          2.30123        1.29881        1.87009
P          4.40771       -0.19227       -0.79564
C          4.69134       -0.68750       -2.53999
C          5.63282       -0.05565       -3.35870
C          5.81938       -0.49224       -4.67197
C          5.08254       -1.56463       -5.16845
C          4.14843       -2.20504       -4.35095
C          3.94837       -1.76415       -3.04693
H          3.21700       -2.26821       -2.40654
H          3.57177       -3.04913       -4.73388
H          5.23307       -1.90307       -6.19481
H          6.54859        0.01231       -5.30796
H          6.22127        0.78265       -2.97926
C          5.29354       -1.50532        0.13866
C          6.10235       -2.46400       -0.48934
C          6.70740       -3.47853        0.24996
C          6.50063       -3.56401        1.62595
C          5.70120       -2.62200        2.27066
C          5.11981       -1.60060        1.52794
O          4.28586       -0.68892        2.15200
C          4.82688        0.49173        2.62300
C          3.95627        1.59210        2.60392
C          4.40782        2.80548        3.13445
C          5.70158        2.92030        3.64068
C          6.55522        1.81875        3.62574
C          6.12175        0.59404        3.12149
H          6.78208       -0.27451        3.11419
H          7.56892        1.90571        4.02038
H          6.03960        3.87263        4.05049
H          3.74281        3.67075        3.15401
C          1.49561        0.22799        3.11902
C          1.34674        0.65126        4.44783
C          0.76386       -0.19465        5.38762
C          0.33843       -1.47104        5.01373
C          0.50257       -1.90448        3.69917
C          1.08253       -1.05793        2.75525
H          1.23930       -1.40461        1.72764
H          0.18834       -2.90820        3.40659
H         -0.11490       -2.13201        5.75445
H          0.64525        0.14158        6.41900
H          1.68648        1.64663        4.74752
C          1.45375        2.91582        1.96351
C          2.02420        4.01129        1.29357
C          1.35200        5.22890        1.22954
C          0.09256        5.36485        1.81566
C         -0.48797        4.27825        2.46669
C          0.18558        3.05859        2.54165
H         -0.28616        2.21522        3.05066
H         -1.47408        4.37698        2.92373
H         -0.43607        6.31784        1.76206
H          1.81141        6.07480        0.71500
H          3.00551        3.90790        0.82102
H          5.51672       -2.66581        3.34502
H          6.96182       -4.36722        2.20242
H          7.33625       -4.21174       -0.25645
H          6.25673       -2.42047       -1.56927
C          5.39821        1.33163       -0.58900
C          6.73845        1.31610       -0.18623
C          7.44850        2.51145       -0.08183
C          6.83128        3.72411       -0.38618
C          5.49730        3.74466       -0.79553
C          4.78130        2.55393       -0.89128
H          3.73103        2.56557       -1.20646
H          5.01244        4.69226       -1.03906
H          7.39141        4.65706       -0.30444
H          8.49126        2.49381        0.24018
H          7.22901        0.36859        0.05275
H         -0.42054        0.53780        0.53931
H         -1.28220        2.31879       -1.14428
H          0.15153        2.91254       -0.30864
C          0.16520       -0.34057       -1.34051
H          0.13499       -0.09000       -2.40802
H          1.84211       -0.45585       -1.72371
C         -0.17662       -1.75274       -1.04696
C          0.15077       -2.74090       -1.98883
C         -0.18766       -4.07247       -1.77517
C         -0.86626       -4.44133       -0.61269
C         -1.21009       -3.46751        0.32388
C         -0.87085       -2.13324        0.10988
H         -1.17324       -1.38207        0.84227
H         -1.76315       -3.74499        1.22314
H         -1.13840       -5.48438       -0.44438
H          0.07148       -4.82605       -2.52054
H          0.67559       -2.45115       -2.90438
H          0.28941        2.26520       -1.96118
88
IS7
Pd         2.18984        0.11769       -0.54043
C         -0.02069        0.86379       -0.58017
C          0.01629        2.16000       -1.31964
P          2.27032        1.14904        1.71618
P          4.45242       -0.18560       -0.98696
C          4.87852       -0.52458       -2.74087
C          5.91934        0.15563       -3.38392
C          6.26241       -0.17220       -4.69654
C          5.58447       -1.18631       -5.36832
C          4.55235       -1.87444       -4.72785
C          4.19657       -1.54080       -3.42484
H          3.38436       -2.08090       -2.92945
H          4.01747       -2.67041       -5.24845
H          5.85597       -1.44001       -6.39424
H          7.06686        0.37245       -5.19338
H          6.46532        0.94829       -2.86836
C          5.32960       -1.53144       -0.09398
C          6.15900       -2.45272       -0.75060
C          6.76490       -3.49086       -0.04558
C          6.53897       -3.63740        1.32209
C          5.71697       -2.73454        1.99396
C          5.13379       -1.68873        1.28727
O          4.27125       -0.81948        1.92864
C          4.77654        0.32508        2.51671
C          3.89785        1.41881        2.52456
C          4.30701        2.59154        3.16848
C          5.56885        2.67604        3.75538
C          6.43179        1.58256        3.71233
C          6.03897        0.39541        3.09686
H          6.70640       -0.46714        3.06663
H          7.41945        1.64511        4.17221
H          5.87344        3.59750        4.25271
H          3.63319        3.44892        3.21565
C          1.44429        0.06968        2.94748
C          1.16452        0.53203        4.24309
C          0.61723       -0.32945        5.18879
C          0.36447       -1.66291        4.85780
C          0.65913       -2.13260        3.58001
C          1.19719       -1.26922        2.62560
H          1.44308       -1.64328        1.62590
H          0.47286       -3.17591        3.31917
H         -0.05739       -2.33805        5.60447
H          0.39562        0.03780        6.19224
H          1.37924        1.56956        4.51387
C          1.42909        2.77177        1.80632
C          2.06253        3.89623        1.25148
C          1.39662        5.11680        1.17070
C          0.08186        5.22910        1.62424
C         -0.55965        4.11597        2.16443
C          0.10741        2.89441        2.25705
H         -0.40948        2.03182        2.68494
H         -1.58742        4.19639        2.52261
H         -0.44118        6.18430        1.55738
H          1.90644        5.98415        0.74712
H          3.08819        3.81399        0.88144
H          5.51424       -2.82956        3.06171
H          7.00119       -4.45928        1.87074
H          7.41017       -4.19414       -0.57320
H          6.33114       -2.36090       -1.82450
C          5.35386        1.36026       -0.61069
C          6.64664        1.36880       -0.07549
C          7.30299        2.57989        0.13989
C          6.68245        3.78355       -0.19155
C          5.39721        3.77910       -0.73537
C          4.73065        2.57289       -0.93711
H          3.71716        2.56649       -1.35480
H          4.90976        4.71967       -1.00023
H          7.20188        4.72885       -0.02607
H          8.30669        2.58070        0.56865
H          7.14169        0.42832        0.18064
H         -0.32016        0.90375        0.47444
H         -0.99297        2.60269       -1.34864
H          0.66087        2.90500       -0.83241
C         -0.03552       -0.36836       -1.20292
H          0.06020       -0.38624       -2.29288
H          2.18853       -0.57169       -1.95760
C         -0.42582       -1.64049       -0.57591
C          0.03330       -2.85496       -1.11271
C         -0.34610       -4.06931       -0.55185
C         -1.20888       -4.09274        0.54602
C         -1.68676       -2.89487        1.07638
C         -1.29611       -1.67810        0.52431
H         -1.68974       -0.74687        0.93854
H         -2.37336       -2.90658        1.92488
H         -1.51842       -5.04586        0.97831
H          0.02371       -5.00373       -0.97710
H          0.70500       -2.83456       -1.97529
H          0.35230        2.02692       -2.35691
88
TS_IS7-8
Pd         2.26305       -0.48341       -0.36009
C          0.06219        1.79804       -1.40144
C          0.49140        2.82770       -2.37883
P          2.19825        0.65586        1.84537
P          4.46068       -0.47652       -0.92839
C          4.88139       -0.79487       -2.68754
C          5.81558        0.00347       -3.36003
C          6.18116       -0.30297       -4.67145
C          5.63348       -1.41058       -5.31391
C          4.70934       -2.21488       -4.64480
C          4.33047       -1.90496       -3.34234
H          3.60330       -2.53784       -2.82554
H          4.27639       -3.08433       -5.14194
H          5.92190       -1.64676       -6.33939
H          6.90051        0.33238       -5.19053
H          6.26068        0.87062       -2.86834
C          5.53899       -1.65616       -0.02464
C          6.46626       -2.47351       -0.68863
C          7.23118       -3.39916        0.01795
C          7.06970       -3.53772        1.39542
C          6.15294       -2.73732        2.07444
C          5.40889       -1.79965        1.36695
O          4.45846       -1.04077        2.02262
C          4.82653        0.18003        2.55931
C          3.81216        1.14981        2.57726
C          4.09546        2.39001        3.15940
C          5.35949        2.65917        3.68295
C          6.35339        1.68358        3.63847
C          6.09150        0.43376        3.08017
H          6.86369       -0.33628        3.04667
H          7.34266        1.88856        4.05109
H          5.56299        3.63172        4.13247
H          3.31999        3.15695        3.20540
C          1.56547       -0.49997        3.11776
C          1.31663       -0.08979        4.43569
C          0.87938       -1.01219        5.38255
C          0.70760       -2.35213        5.02789
C          0.97608       -2.76966        3.72555
C          1.40321       -1.84579        2.77339
H          1.61917       -2.16856        1.74770
H          0.85161       -3.81795        3.44712
H          0.36996       -3.07335        5.77428
H          0.68059       -0.68665        6.40504
H          1.46754        0.95452        4.72324
C          1.18537        2.17771        1.95287
C          1.64128        3.31715        1.26936
C          0.86486        4.47094        1.21494
C         -0.38856        4.49953        1.82897
C         -0.85194        3.37237        2.50546
C         -0.07059        2.21755        2.57166
H         -0.45060        1.33983        3.09922
H         -1.82910        3.38962        2.99147
H         -1.00114        5.40135        1.78348
H          1.23780        5.35135        0.68719
H          2.61812        3.29633        0.77788
H          5.99919       -2.82993        3.15051
H          7.65705       -4.27358        1.94646
H          7.94991       -4.02191       -0.51577
H          6.59030       -2.38921       -1.76961
C          5.12548        1.19950       -0.62632
C          6.40182        1.42457       -0.09997
C          6.87083        2.72948        0.04825
C          6.08059        3.80923       -0.34358
C          4.81217        3.58697       -0.88214
C          4.33108        2.28713       -1.01510
H          3.33028        2.10472       -1.42231
H          4.19198        4.43064       -1.19363
H          6.45440        4.82809       -0.22983
H          7.86195        2.90111        0.47189
H          7.03075        0.58201        0.19889
H         -0.31077        2.17161       -0.44009
H         -0.35288        3.47209       -2.67123
H          1.23970        3.50918       -1.94164
C          0.08215        0.46659       -1.62392
H          0.43309        0.10483       -2.59750
H          2.39250       -1.32254       -1.68190
C         -0.36127       -0.57600       -0.68513
C         -0.14320       -1.93830       -1.00239
C         -0.60759       -2.95830       -0.16791
C         -1.30649       -2.64539        0.99245
C         -1.53881       -1.30390        1.32102
C         -1.07736       -0.28714        0.50053
H         -1.30537        0.75040        0.74877
H         -2.09376       -1.05550        2.22863
H         -1.68543       -3.43934        1.63830
H         -0.44181       -3.99995       -0.44779
H          0.33204       -2.18940       -1.95295
H          0.91291        2.38759       -3.29235
85
IS9
Pd         0.13437        0.69093       -1.21210
H         -2.07195       -6.11449       -1.55916
C         -1.52232       -5.22787       -1.23827
C         -0.10258       -2.91929       -0.43556
C         -0.14643       -5.28714       -1.02618
C         -2.20014       -4.02913       -1.03080
C         -1.49663       -2.90046       -0.62125
C          0.55168       -4.14486       -0.63903
H          0.39342       -6.22369       -1.17495
H          1.63377       -4.20247       -0.50531
H         -6.44789        1.47293       -3.60608
C         -5.57238        1.40048       -2.95774
C         -3.32437        1.20767       -1.29689
C         -4.31043        1.73982       -3.44512
C         -5.71149        0.95993       -1.64224
C         -4.59438        0.86337       -0.81393
C         -3.19060        1.63851       -2.62280
H         -6.69574        0.68728       -1.25592
H         -4.71299        0.51411        0.21528
O         -2.20608       -1.72391       -0.43933
P         -1.83076        1.13716       -0.22946
C         -1.76437        2.78152        0.58613
C         -1.57592        5.23463        1.91435
C         -2.92441        3.47713        0.95052
C         -0.50726        3.32747        0.87994
C         -0.41868        4.54808        1.54831
C         -2.82891        4.70098        1.61004
H         -3.90857        3.06318        0.71299
H          0.40172        2.80375        0.55999
H          0.56369        4.96876        1.77116
H         -3.73706        5.24165        1.88417
H         -1.50292        6.19473        2.42952
C         -2.34856        0.02980        1.14221
C         -2.99592       -1.81630        3.15698
C         -2.56577        0.45313        2.45847
C         -2.43700       -1.34284        0.86834
C         -2.76863       -2.26500        1.85822
C         -2.88523       -0.46128        3.46135
H         -2.46652        1.51200        2.70577
H         -2.82992       -3.32634        1.61079
H         -3.04104       -0.11159        4.48301
H         -3.24838       -2.53670        3.93758
P          0.82822       -1.35182       -0.09499
C          2.54517       -1.88027       -0.47533
C          5.07771       -2.84568       -1.17961
C          2.89545       -2.03105       -1.82557
C          3.48510       -2.18446        0.51608
C          4.74667       -2.66418        0.16211
C          4.15155       -2.52233       -2.17241
H          2.17835       -1.76188       -2.60432
H          3.23191       -2.05565        1.57079
H          5.47226       -2.90043        0.94309
H          4.41158       -2.64368       -3.22606
H          6.06345       -3.22704       -1.45388
C          0.83310       -1.17077        1.73042
C          0.95977       -0.75451        4.49156
C          1.21619        0.08079        2.23639
C          0.51669       -2.20941        2.61261
C          0.57776       -1.99835        3.98979
C          1.28095        0.28171        3.61362
H          1.49203        0.87536        1.53494
H          0.21385       -3.18600        2.22369
H          0.32324       -2.81127        4.67365
H          1.58434        1.25629        4.00200
H          1.00676       -0.59278        5.57067
H         -0.28309        2.05741       -1.91021
C          2.82776        1.35259       -1.45499
O          2.57348        1.63810       -0.26868
H         -4.19349        2.07689       -4.47685
H         -3.27796       -3.94546       -1.17836
H         -2.19710        1.88429       -3.00651
C          4.22372        1.67930       -2.01500
C          4.36002        3.20477       -2.00492
H          5.35949        3.50681       -2.35512
H          4.21235        3.60056       -0.99084
H          3.61690        3.67781       -2.66459
C          5.26598        1.07205       -1.07627
H          6.28357        1.35268       -1.39079
H          5.20736       -0.02691       -1.07263
H          5.10748        1.41989       -0.04661
C          4.41024        1.14952       -3.43098
H          5.41504        1.40101       -3.80662
H          3.66909        1.57491       -4.12066
H          4.29928        0.05631       -3.46723
O          1.99267        0.81287       -2.27435
104
IS10
Pd        -0.67813        0.04729       -0.24954
C         -2.79584        0.29120       -0.20061
C         -3.14428        1.65425       -0.75189
P         -0.69209        0.52471        1.97097
P          1.73278       -0.40928       -0.60268
C          2.22797       -0.64408       -2.36137
C          3.32725        0.00498       -2.93542
C          3.72966       -0.30793       -4.23462
C          3.04053       -1.26821       -4.97294
C          1.92840       -1.90088       -4.41557
C          1.51939       -1.58548       -3.12265
H          0.65042       -2.08683       -2.69096
H          1.37153       -2.64290       -4.99159
H          3.36168       -1.51610       -5.98667
H          4.59204        0.20272       -4.66805
H          3.88430        0.75127       -2.36523
C          2.36580       -2.00582        0.11255
C          3.17235       -2.89465       -0.61755
C          3.49358       -4.15946       -0.12766
C          3.00388       -4.57833        1.10805
C          2.22144       -3.71138        1.86610
C          1.92708       -2.44281        1.37544
O          1.12132       -1.62895        2.15077
C          1.71271       -0.54353        2.76441
C          0.94076        0.62580        2.80918
C          1.46581        1.73940        3.47160
C          2.73175        1.68749        4.05478
C          3.48069        0.51374        3.99372
C          2.97264       -0.61318        3.35146
H          3.54756       -1.53948        3.29314
H          4.47197        0.47126        4.44923
H          3.13223        2.56928        4.55726
H          0.88153        2.66016        3.52773
C         -1.58462       -0.55650        3.15782
C         -1.77777       -0.15671        4.48856
C         -2.38227       -1.01981        5.39826
C         -2.78268       -2.29389        4.99059
C         -2.57368       -2.70230        3.67488
C         -1.97488       -1.83746        2.75861
H         -1.78962       -2.15678        1.72932
H         -2.87338       -3.70107        3.35184
H         -3.25291       -2.97188        5.70599
H         -2.53447       -0.70011        6.43117
H         -1.44878        0.83381        4.81589
C         -1.41138        2.19455        2.18144
C         -0.72856        3.27441        1.59769
C         -1.28811        4.54797        1.59692
C         -2.55059        4.75798        2.15533
C         -3.24615        3.68770        2.71296
C         -2.68207        2.41122        2.72817
H         -3.24431        1.57886        3.15707
H         -4.24025        3.84163        3.13738
H         -2.99550        5.75481        2.14391
H         -0.74362        5.37707        1.14119
H          0.24273        3.10455        1.12383
H          1.82596       -3.99548        2.84257
H          3.23685       -5.57470        1.48784
H          4.12192       -4.82317       -0.72397
H          3.54622       -2.59827       -1.59916
C          2.91534        0.87504       -0.03193
C          4.17210        0.57994        0.50805
C          5.04029        1.61062        0.86628
C          4.66280        2.94041        0.68239
C          3.41311        3.23830        0.13777
C          2.53740        2.21358       -0.21764
H          1.56971        2.42983       -0.68129
H          3.11719        4.27829       -0.01747
H          5.34568        3.74571        0.96154
H          6.01796        1.37151        1.29090
H          4.47461       -0.46122        0.65232
H         -3.13740        0.19587        0.84905
H         -4.23597        1.83103       -0.71243
H         -2.66453        2.47679       -0.20399
C         -3.43429       -0.82489       -1.03025
H         -4.53261       -0.69560       -0.98136
H         -3.15030       -0.68007       -2.08411
C         -3.08082       -2.21886       -0.59865
C         -1.83995       -2.77212       -0.95398
C         -1.44715       -4.02405       -0.48513
C         -2.30566       -4.76624        0.32972
C         -3.55825       -4.24767        0.65627
C         -3.93634       -2.98206        0.20212
H         -4.91175       -2.57340        0.48258
H         -4.24477       -4.82796        1.27806
H         -2.00470       -5.75065        0.69501
H         -0.46793       -4.42530       -0.76204
H         -1.19243       -2.19999       -1.62278
H         -2.84328        1.74051       -1.80635
O          0.13451        1.95335       -2.25658
C         -0.47873        1.08549       -2.89970
O         -0.94827       -0.00719       -2.39496
C         -0.75450        1.31260       -4.39878
C          0.56168        1.69646       -5.07280
H          1.28123        0.86504       -5.04217
H          1.01989        2.55569       -4.56491
H          0.39595        1.95816       -6.12966
C         -1.73417        2.48575       -4.49883
H         -1.33850        3.37011       -3.98029
H         -2.70934        2.23673       -4.05208
H         -1.91308        2.75099       -5.55260
C         -1.35476        0.08082       -5.06508
H         -0.68502       -0.78742       -4.98367
H         -1.53382        0.27120       -6.13533
H         -2.31210       -0.20106       -4.60510
88
TS_IS7-11
Pd         2.43835       -0.43485       -0.70955
C          0.59319       -0.29235       -2.13641
C          0.79235       -1.03264       -3.42229
P          2.18951        0.34238        1.64854
P          4.73206       -0.13878       -1.03683
C          5.26057       -0.14497       -2.79777
C          6.10783        0.84846       -3.30460
C          6.54249        0.78875       -4.62953
C          6.15102       -0.26460       -5.45188
C          5.31544       -1.26382       -4.94931
C          4.86763       -1.20020       -3.63350
H          4.21175       -1.98767       -3.24912
H          5.00666       -2.09389       -5.58677
H          6.49304       -0.30787       -6.48711
H          7.19343        1.57424       -5.01669
H          6.43152        1.67670       -2.67138
C          5.85786       -1.36305       -0.26014
C          6.90781       -1.96487       -0.97032
C          7.69189       -2.95287       -0.37858
C          7.42801       -3.37102        0.92469
C          6.39125       -2.78550        1.64878
C          5.62792       -1.78312        1.06086
O          4.57317       -1.22803        1.76260
C          4.80963       -0.05562        2.46389
C          3.73693        0.84674        2.50619
C          3.90832        2.04679        3.20404
C          5.11339        2.32933        3.84703
C          6.15746        1.40776        3.80595
C          6.01249        0.20764        3.11141
H          6.82915       -0.51457        3.06583
H          7.09748        1.61926        4.31850
H          5.23052        3.26923        4.38783
H          3.09080        2.76988        3.24512
C          1.69628       -1.08770        2.68911
C          1.69419       -1.01033        4.08935
C          1.36317       -2.12690        4.85386
C          1.05895       -3.33781        4.23091
C          1.09816       -3.43406        2.84055
C          1.41720       -2.31398        2.07572
H          1.46478       -2.39179        0.98393
H          0.88622       -4.38587        2.35012
H          0.80686       -4.21284        4.83241
H          1.35569       -2.05402        5.94273
H          1.96876       -0.07670        4.58743
C          1.07625        1.74384        2.03624
C          1.19746        2.88289        1.22495
C          0.46148        4.03137        1.50097
C         -0.41546        4.05098        2.58687
C         -0.55927        2.91528        3.38094
C          0.18118        1.76422        3.10988
H          0.04430        0.87931        3.73355
H         -1.25664        2.91967        4.22093
H         -0.99218        4.95081        2.80821
H          0.57105        4.91346        0.86707
H          1.88411        2.86632        0.37342
H          6.15923       -3.09409        2.66909
H          8.03084       -4.15656        1.38262
H          8.50615       -3.40503       -0.94587
H          7.11119       -1.66308       -1.99940
C          5.23133        1.51870       -0.45222
C          6.44582        1.76205        0.19698
C          6.78110        3.06135        0.57663
C          5.91688        4.12023        0.30140
C          4.71009        3.88299       -0.35824
C          4.36702        2.58648       -0.73110
H          3.42501        2.39368       -1.25621
H          4.03359        4.71050       -0.58085
H          6.18487        5.13485        0.60053
H          7.72530        3.24482        1.09265
H          7.12999        0.93712        0.41144
H          0.50911        0.79759       -2.23977
H         -0.12153       -0.92216       -4.02954
H          1.62048       -0.63505       -4.02177
C          0.06603       -0.86247       -0.98917
H          0.05917       -1.96052       -0.94993
H          2.81185       -1.14963       -2.03966
C         -0.83835       -0.21276       -0.03257
C         -1.40631       -0.98314        0.99630
C         -2.37095       -0.44962        1.84662
C         -2.79750        0.86626        1.67776
C         -2.24399        1.64614        0.65965
C         -1.27415        1.11707       -0.18187
H         -0.87009        1.74083       -0.98231
H         -2.57876        2.67511        0.51601
H         -3.56564        1.28393        2.33132
H         -2.80435       -1.07258        2.63115
H         -1.10690       -2.02744        1.10882
H          0.95227       -2.10709       -3.26364
104
IS11
Pd         2.38274       -0.62335       -0.39711
C          0.92710       -1.19936       -2.26154
C          0.76599       -2.62263       -2.76641
P          2.21606        0.02811        1.82392
P          4.67433       -0.10004       -0.87438
C          4.99100       -0.08363       -2.69582
C          5.58162        1.01264       -3.34027
C          5.77798        0.99534       -4.72176
C          5.39087       -0.11223       -5.47289
C          4.80657       -1.20744       -4.83499
C          4.60291       -1.19902       -3.45710
H          4.17035       -2.06159       -2.94041
H          4.50631       -2.08270       -5.41552
H          5.54537       -0.12262       -6.55396
H          6.23826        1.85694       -5.21005
H          5.89305        1.88992       -2.76967
C          6.04234       -1.12926       -0.20421
C          7.11836       -1.56865       -0.98301
C          8.05982       -2.45675       -0.46582
C          7.93130       -2.93452        0.83700
C          6.86591       -2.51081        1.62990
C          5.94273       -1.61346        1.10675
O          4.85568       -1.23223        1.88553
C          4.93249        0.00725        2.48415
C          3.73679        0.73967        2.57579
C          3.77913        1.98807        3.20932
C          4.96960        2.49186        3.72996
C          6.14019        1.74216        3.63581
C          6.12529        0.49644        3.01470
H          7.03629       -0.09784        2.92578
H          7.07598        2.12699        4.04616
H          4.97776        3.47073        4.21182
H          2.86576        2.58007        3.29173
C          1.84524       -1.39582        2.92678
C          2.45525       -1.54600        4.17855
C          2.09316       -2.60105        5.01516
C          1.11250       -3.50789        4.61573
C          0.50311       -3.36420        3.36949
C          0.87473       -2.32120        2.52504
H          0.43016       -2.23563        1.53431
H         -0.25200       -4.08111        3.04073
H          0.82998       -4.33354        5.27212
H          2.57915       -2.71040        5.98684
H          3.21547       -0.83426        4.50908
C          0.94915        1.26636        2.30648
C          0.84865        2.43495        1.53832
C         -0.04854        3.43767        1.89213
C         -0.87538        3.27500        3.00446
C         -0.79837        2.10593        3.75948
C          0.10971        1.10458        3.41578
H          0.16689        0.19553        4.01877
H         -1.44729        1.97069        4.62739
H         -1.58672        4.05762        3.27674
H         -0.11735        4.34215        1.28399
H          1.48678        2.55137        0.65748
H          6.73298       -2.86945        2.65209
H          8.65778       -3.64278        1.23931
H          8.88938       -2.78886       -1.09218
H          7.20625       -1.22832       -2.01719
C          5.12057        1.62767       -0.41694
C          6.38796        2.01258        0.03276
C          6.65355        3.34944        0.33084
C          5.66155        4.31583        0.17228
C          4.39619        3.94186       -0.28344
C          4.12808        2.60622       -0.57074
H          3.13636        2.30108       -0.92517
H          3.61348        4.69337       -0.40986
H          5.87278        5.36116        0.40659
H          7.64403        3.63601        0.69138
H          7.17217        1.26056        0.15772
H          0.58168       -0.46088       -3.00158
H         -0.29267       -2.83000       -2.97830
H          1.33438       -2.78713       -3.69192
C          0.34235       -0.93669       -0.90814
H          0.01241       -1.85112       -0.40008
H          2.06136       -0.99832       -2.26475
C         -0.54067        0.21303       -0.69147
C         -1.53005        0.15860        0.30897
C         -2.41861        1.21003        0.50532
C         -2.34524        2.35140       -0.29414
C         -1.35336        2.43778       -1.27311
C         -0.45955        1.38940       -1.46378
H          0.31530        1.47793       -2.23075
H         -1.27773        3.33160       -1.89690
H         -3.04874        3.17359       -0.14744
H         -3.17899        1.13664        1.28599
H         -1.60079       -0.73672        0.93408
H          1.11607       -3.33551       -2.00937
C          3.33076       -3.59182       -0.36870
O          2.25930       -3.03941        0.03406
O          4.15333       -3.09804       -1.17582
C          3.61831       -4.99505        0.22137
C          4.88651       -5.58340       -0.38232
H          5.74951       -4.92721       -0.20104
H          4.79594       -5.69568       -1.47186
H          5.10431       -6.57439        0.04891
C          3.77856       -4.84162        1.73536
H          4.62662       -4.18413        1.98347
H          3.96363       -5.81813        2.21250
H          2.87662       -4.40086        2.18160
C          2.41819       -5.89744       -0.06534
H          2.25863       -6.02148       -1.14835
H          1.50161       -5.46626        0.36188
H          2.56499       -6.90152        0.36460
104
TS_IS11-12
Pd         2.27448       -0.66278       -0.22985
C          1.02046       -1.36658       -1.97083
C          0.48204       -2.61543       -2.66909
P          2.19659        0.00233        2.00618
P          4.56140       -0.16390       -0.85445
C          4.87057       -0.19778       -2.67130
C          5.24001        0.94330       -3.39600
C          5.41556        0.87228       -4.77871
C          5.23245       -0.33477       -5.44953
C          4.86805       -1.47511       -4.73136
C          4.67975       -1.41223       -3.35316
H          4.37834       -2.30364       -2.79493
H          4.72120       -2.42525       -5.24944
H          5.37113       -0.38745       -6.53136
H          5.70209        1.76961       -5.33123
H          5.39626        1.89601       -2.88543
C          5.96640       -1.15068       -0.18666
C          7.04144       -1.59208       -0.97191
C          8.00206       -2.45887       -0.45424
C          7.89722       -2.91833        0.85794
C          6.84368       -2.48758        1.66128
C          5.90450       -1.60271        1.14157
O          4.84143       -1.21032        1.94166
C          4.93368        0.02220        2.55738
C          3.72909        0.72413        2.73154
C          3.78178        1.95562        3.39554
C          4.99001        2.47636        3.85674
C          6.17071        1.76236        3.66594
C          6.14690        0.52967        3.01827
H          7.06550       -0.03789        2.85999
H          7.12142        2.16240        4.02393
H          5.00450        3.44085        4.36667
H          2.86090        2.52198        3.54717
C          1.85332       -1.42527        3.10675
C          2.34923       -1.49829        4.41618
C          2.03919       -2.59389        5.21894
C          1.23229       -3.62077        4.72457
C          0.74155       -3.55261        3.42213
C          1.05275       -2.46088        2.61334
H          0.71010       -2.44044        1.57720
H          0.13686       -4.36327        3.01076
H          0.99831       -4.48141        5.35493
H          2.43189       -2.64708        6.23663
H          2.98061       -0.69713        4.80997
C          0.92786        1.24124        2.47895
C          0.91286        2.46173        1.78733
C         -0.00358        3.45300        2.12145
C         -0.94030        3.22711        3.13111
C         -0.95347        2.00530        3.80110
C         -0.02184        1.01610        3.48219
H         -0.03369        0.06633        4.02187
H         -1.68959        1.81884        4.58596
H         -1.66685        4.00100        3.38763
H         -0.00022        4.39878        1.57542
H          1.63618        2.63381        0.98563
H          6.72889       -2.82989        2.69122
H          8.63542       -3.61480        1.25935
H          8.82783       -2.78877       -1.08675
H          7.11520       -1.26411       -2.01108
C          4.95531        1.57922       -0.42552
C          6.22559        2.02296       -0.04275
C          6.44242        3.37102        0.24241
C          5.39915        4.28999        0.13472
C          4.13106        3.85696       -0.25469
C          3.91004        2.50891       -0.52576
H          2.91377        2.15938       -0.82276
H          3.30678        4.56930       -0.33939
H          5.57340        5.34433        0.35841
H          7.43530        3.70483        0.55167
H          7.05015        1.30936        0.04111
H          1.26920       -0.59083       -2.71005
H         -0.44632       -2.36321       -3.20349
H          1.20605       -3.00563       -3.39647
C          0.24906       -0.87823       -0.83153
H         -0.28856       -1.65913       -0.27754
H          2.13073       -2.08381       -1.57227
C         -0.38954        0.44088       -0.78625
C         -1.50267        0.64644        0.05075
C         -2.17524        1.86379        0.07297
C         -1.74305        2.92219       -0.72681
C         -0.62092        2.74880       -1.54067
C          0.04464        1.52766       -1.57325
H          0.91120        1.40440       -2.22976
H         -0.26897        3.57106       -2.16859
H         -2.27198        3.87746       -0.71234
H         -3.04242        1.98920        0.72540
H         -1.84509       -0.17834        0.68262
H          0.27535       -3.40577       -1.93672
C          2.60860       -3.96685       -0.47755
O          1.47075       -3.94626        0.01190
O          3.04118       -3.15069       -1.38906
C          3.62442       -5.01126        0.02950
C          4.95779       -4.91046       -0.70002
H          5.40520       -3.91370       -0.58200
H          4.84105       -5.08866       -1.77884
H          5.67272       -5.65259       -0.30840
C          3.81688       -4.74826        1.52606
H          4.13992       -3.71280        1.71780
H          4.57754       -5.42544        1.94755
H          2.87543       -4.90009        2.07132
C          3.01672       -6.40081       -0.16248
H          2.89029       -6.64124       -1.22923
H          2.02880       -6.45660        0.31431
H          3.66308       -7.17549        0.27922
87
IS12
Pd         2.00368        0.47392       -0.22503
P          2.06867        1.41924        1.91873
P          4.22459        0.26598       -0.98775
C          4.47255        0.03694       -2.79913
C          5.23006        0.90322       -3.59688
C          5.28609        0.72040       -4.98028
C          4.59832       -0.33056       -5.58207
C          3.83959       -1.19884       -4.79321
C          3.76729       -1.00826       -3.41771
H          3.16333       -1.68125       -2.80263
H          3.29380       -2.02563       -5.25375
H          4.64823       -0.47225       -6.66349
H          5.87747        1.40740       -5.58947
H          5.77851        1.73108       -3.14227
C          4.97937       -1.27472       -0.28575
C          5.68250       -2.21788       -1.04887
C          6.14582       -3.40692       -0.48780
C          5.91134       -3.68364        0.85751
C          5.22507       -2.75931        1.64154
C          4.77432       -1.57280        1.07303
O          4.02718       -0.71654        1.87033
C          4.62350        0.41792        2.38111
C          3.76174        1.50177        2.63411
C          4.31258        2.65093        3.21396
C          5.67235        2.72805        3.51132
C          6.50816        1.65204        3.22004
C          5.98610        0.48742        2.66028
H          6.63123       -0.36094        2.42351
H          7.57829        1.71312        3.42772
H          6.08106        3.63867        3.95271
H          3.67025        3.51311        3.40715
C          1.12652        0.38098        3.11109
C          1.74330       -0.48817        4.01982
C          0.97699       -1.34989        4.80515
C         -0.41275       -1.35083        4.70175
C         -1.03767       -0.47619        3.81114
C         -0.27513        0.37667        3.01833
H         -0.77208        1.05333        2.31687
H         -2.12642       -0.46260        3.72836
H         -1.00950       -2.02790        5.31592
H          1.47369       -2.02251        5.50791
H          2.83012       -0.49319        4.11985
C          1.39177        3.09911        2.23905
C          1.25954        3.96612        1.14661
C          0.76013        5.25657        1.32208
C          0.37679        5.68773        2.59121
C          0.49278        4.82675        3.68438
C          0.99756        3.53985        3.51087
H          1.08650        2.86717        4.36876
H          0.18720        5.16084        4.67820
H         -0.02183        6.69485        2.72962
H          0.65964        5.92269        0.46280
H          1.53796        3.60677        0.14965
H          5.01741       -2.94491        2.69690
H          6.26056       -4.61845        1.29956
H          6.68548       -4.12273       -1.11034
H          5.85896       -2.02167       -2.10884
C          5.51606        1.52600       -0.58920
C          6.88628        1.24573       -0.69175
C          7.83003        2.22853       -0.40492
C          7.41595        3.50317       -0.01227
C          6.05636        3.78927        0.09409
C          5.11135        2.80361       -0.19130
H          4.04104        3.01464       -0.09256
H          5.72620        4.78058        0.41240
H          8.15689        4.27243        0.21569
H          8.89495        2.00006       -0.48741
H          7.21509        0.24817       -0.99831
C         -0.08620       -0.06456       -0.46965
C         -0.90836        1.06538       -1.01879
H         -0.44875       -0.48944        0.47586
H         -1.93193        0.73698       -1.27277
H         -1.01215        1.89240       -0.29991
H         -0.46387        1.48165       -1.93486
C          0.66408       -0.91588       -1.30875
H          0.65987       -0.72636       -2.38981
C          1.10199       -2.25958       -0.89856
C          1.38491       -3.24589       -1.86076
C          1.83828       -4.51162       -1.49283
C          2.01455       -4.83334       -0.14791
C          1.72099       -3.87224        0.82375
C          1.27228       -2.60905        0.45826
H          1.07807       -1.86250        1.23473
H          1.85555       -4.10528        1.88351
H          2.37811       -5.82122        0.14199
H          2.05305       -5.25378       -2.26552
H          1.23908       -3.00853       -2.91927
87
TS_IS12-A6
Pd         2.13490        0.85447       -0.09590
P          1.93978        1.41897        2.11167
P          4.13207        0.31601       -1.11997
C          4.33031        0.04782       -2.93127
C          4.96926        0.97400       -3.76736
C          4.94064        0.81499       -5.15346
C          4.27812       -0.26848       -5.72713
C          3.63690       -1.19643       -4.90302
C          3.65586       -1.03435       -3.52178
H          3.14891       -1.75998       -2.87932
H          3.11500       -2.05110       -5.34060
H          4.25912       -0.39057       -6.81184
H          5.44491        1.54637       -5.78894
H          5.49193        1.83050       -3.33489
C          4.83419       -1.25078       -0.40295
C          5.52997       -2.20010       -1.16830
C          6.00811       -3.38454       -0.61127
C          5.80010       -3.65475        0.74003
C          5.12351       -2.72708        1.52665
C          4.65547       -1.54332        0.96274
O          3.93295       -0.69308        1.78563
C          4.55057        0.41489        2.32304
C          3.69796        1.47688        2.68568
C          4.27829        2.59407        3.29859
C          5.65359        2.66569        3.52192
C          6.47593        1.61377        3.12579
C          5.92664        0.48004        2.52905
H          6.56153       -0.34908        2.21069
H          7.55588        1.66933        3.27658
H          6.08113        3.55224        3.99369
H          3.64393        3.43535        3.58694
C          1.14534        0.24523        3.29089
C          1.85031       -0.47117        4.26579
C          1.19006       -1.38767        5.08568
C         -0.18122       -1.59687        4.94728
C         -0.89434       -0.88281        3.98165
C         -0.23437        0.02387        3.15741
H         -0.79428        0.57147        2.39200
H         -1.96872       -1.03997        3.86547
H         -0.69511       -2.31581        5.58844
H          1.75383       -1.93971        5.84110
H          2.92396       -0.31083        4.38929
C          1.30314        3.04386        2.70516
C          1.27917        4.10327        1.78788
C          0.84314        5.36866        2.17625
C          0.40797        5.58517        3.48397
C          0.41630        4.53373        4.40110
C          0.86576        3.27102        4.01726
H          0.87899        2.45461        4.74453
H          0.07377        4.69876        5.42501
H          0.05582        6.57319        3.78761
H          0.83204        6.18619        1.45230
H          1.60253        3.91703        0.75776
H          4.93590       -2.90338        2.58765
H          6.16461       -4.58322        1.18357
H          6.54459       -4.09791       -1.23977
H          5.69658       -2.00775       -2.23038
C          5.50236        1.49998       -0.74505
C          6.84718        1.16592       -0.95922
C          7.85704        2.07162       -0.64425
C          7.53466        3.32120       -0.11017
C          6.20046        3.66043        0.10617
C          5.18891        2.75320       -0.20898
H          4.13671        2.99644       -0.02336
H          5.94285        4.63144        0.53479
H          8.32781        4.02871        0.14142
H          8.90176        1.80141       -0.81359
H          7.10517        0.18601       -1.37209
C          0.07866       -0.08012       -1.91358
C         -0.23233        0.83016       -3.04752
H         -0.09140        0.32699       -0.90179
H         -1.27917        1.17276       -3.02589
H          0.38699        1.74043       -3.00398
H         -0.05058        0.34806       -4.01807
C          0.54539       -1.33612       -2.05559
H          0.68268       -1.71220       -3.07795
C          0.96839       -2.24901       -0.99571
C          1.65371       -3.42766       -1.33626
C          2.13825       -4.29209       -0.35669
C          1.93463       -4.00223        0.99127
C          1.23790       -2.84560        1.35079
C          0.76247       -1.98130        0.37119
H          0.21000       -1.08779        0.67164
H          1.06595       -2.61005        2.40419
H          2.31697       -4.67508        1.76202
H          2.68132       -5.19367       -0.64862
H          1.81232       -3.66111       -2.39388
