37
1
Pd   0.26474700  0.29382400  -0.09254700
C    3.12519900  0.54731800  -0.56996100
O    2.17809100  1.23221200  -0.01963400
C    2.74745800  -0.85188200  -1.09906700
H    2.53983700  -0.76713000  -2.16831400
H    3.58753800  -1.53248600  -0.95243100
O    4.28150400  0.93023700  -0.75385900
C    -1.55020800  -0.53125000  -0.22764300
C    -1.90110400  -1.73173000  -0.85289200
C    -2.57643900  0.26909300  0.31691000
C    -3.23927300  -2.14147100  -0.91359100
H    -1.14527300  -2.36853100  -1.30603600
C    -3.91118300  -0.13173800  0.24666700
C    -4.24330000  -1.34549800  -0.36189200
H    -3.49376800  -3.07929500  -1.39941400
H    -4.69132500  0.49928000  0.66502900
H    -5.28103100  -1.66017900  -0.41463300
N    -0.87401300  2.01365500  0.31409700
C    -2.13437800  1.54458500  0.97668800
H    -2.89188400  2.33801300  0.94010300
H    -1.88885400  1.36590000  2.02806600
C    -1.18718400  2.68129400  -0.97524200
H    -1.75685800  3.60067800  -0.78919100
H    -0.25551600  2.92731900  -1.48540500
H    -1.77535800  2.00662600  -1.59621700
C    -0.12337400  2.94311400  1.18934400
H    0.81921400  3.19586300  0.70562700
H    -0.71294500  3.85034200  1.36988400
H    0.08782400  2.44912500  2.13812300
N    1.51915000  -1.40732500  -0.46505800
C    1.72842300  -2.00134500  0.83229700
H    1.01477700  -2.03563200  -1.08603700
O    2.70392200  -1.69484700  1.48324700
C    0.68675700  -3.00255300  1.25776600
H    -0.32257700  -2.61826400  1.09820500
H    0.79786000  -3.91650300  0.66292400
H    0.83752400  -3.24375800  2.30928300
74
2
Pd   -1.07294400  0.46609600  0.09958000
C    -2.32740700  1.81434100  2.44678600
O    -2.56359100  1.35164700  1.28515200
C    -3.54175500  2.48568000  3.10656100
H    -3.95601000  3.22901100  2.42226100
H    -4.29642900  1.70858600  3.25248400
O    -1.25955600  1.75792800  3.10002200
Pd   0.41243800  0.38360900  2.68781900
C    1.09357300  2.57089800  0.75628200
O    0.06784600  2.35421100  0.06943900
C    2.01463000  3.72393500  0.32881400
H    2.20089600  4.37171900  1.18795600
H    2.96783700  3.27923400  0.03220700
O    1.50891100  1.93002400  1.77420600
C    -2.03691900  -1.25305300  0.02418000
C    -3.35847900  -1.47818500  0.41551900
C    -1.26604000  -2.32452200  -0.46696800
C    -3.90161300  -2.76635600  0.33643200
H    -3.95081400  -0.65439800  0.80139000
C    -1.81309500  -3.60698800  -0.55044900
C    -3.13103100  -3.82934800  -0.14053100
H    -4.92790300  -2.93885700  0.64951000
C    1.87438700  -0.91531200  2.43064000
C    3.18455900  -0.61983700  2.04730400
C    1.50439000  -2.25452100  2.66286000
C    4.11472400  -1.65296000  1.88042700
H    3.46887600  0.41096300  1.86014500
C    2.43701800  -3.28177500  2.50206800
C    3.74261900  -2.98073800  2.10306600
H    5.13121400  -1.41880200  1.57544300
N    0.22476200  -0.55234500  -1.23582400
C    0.15082600  -1.99561600  -0.84155400
N    -0.44941600  -1.25478500  3.72887800
C    0.07047400  -2.48323500  3.04722900
H    0.81236600  -2.11655200  0.02129400
H    0.54081000  -2.62377200  -1.65365800
C    1.62793400  -0.08277600  -1.18463000
H    2.24656100  -0.70668500  -1.84349800
H    1.68084800  0.95338200  -1.51696500
H    1.99285000  -0.16347500  -0.16282900
C    -0.29948600  -0.36559100  -2.61231700
H    -0.31318000  0.69991500  -2.84388900
H    0.34845500  -0.88465600  -3.33109600
H    -1.31009100  -0.76713700  -2.67648800
H    -0.54672500  -2.63334200  2.15592300
H    -0.06806900  -3.35620500  3.69917300
C    -1.92994400  -1.25869700  3.72677700
H    -2.29963700  -0.38554100  4.26325400
H    -2.28516300  -1.24094500  2.69854400
H    -2.29304900  -2.16911600  4.22214200
C    0.03361100  -1.20103100  5.13192100
H    1.12160500  -1.25250400  5.14534700
H    -0.29562900  -0.26453900  5.58327800
H    -0.38157400  -2.04316400  5.70148900
N    -3.25320700  3.09908600  4.38138200
C    -3.08494900  2.33988300  5.50012500
H    -2.83908900  4.01986600  4.37095400
O    -3.38366400  1.14429600  5.53857400
C    -2.50666100  3.06362700  6.69921100
H    -2.66613700  4.14391000  6.66188700
H    -2.95026300  2.65830300  7.60994600
H    -1.42817600  2.87493700  6.73452700
N    1.50254400  4.50451800  -0.77297900
C    1.53366400  4.01674200  -2.04522400
H    0.81460300  5.21208200  -0.55925200
O    2.18972400  3.01986100  -2.35444800
C    0.71092200  4.78557900  -3.05921500
H    0.50724000  5.81379300  -2.75075600
H    1.23306300  4.78670800  -4.01736900
H    -0.24570400  4.26982000  -3.19626100
H    -3.55592200  -4.82674700  -0.20209200
H    4.46728000  -3.77926800  1.97527900
H    -1.21392600  -4.43046900  -0.93125800
H    2.14706600  -4.31349700  2.68556500
74
2-mu(N,O)
Pd   -0.57289100  0.25171800  0.15220200
C    -1.91789600  1.83763300  2.93788100
O    -1.22524800  0.95413800  2.28699700
C    -3.09014300  2.46593700  2.16881400
H    -3.94401000  1.78525500  2.22850700
H    -3.35198400  3.38879300  2.69253500
O    -1.74264700  2.15198400  4.11540600
Pd   0.71244800  0.36844800  2.89708300
C    1.49475600  2.56274600  0.27625300
O    1.49922300  2.84758100  -0.92394200
C    2.07479600  3.56899400  1.27487900
H    3.13658400  3.35531700  1.42594800
H    1.98657300  4.55754800  0.81671100
O    1.06110500  1.45171000  0.78941600
C    0.14223500  -0.56988000  -1.49101700
C    1.09455800  -0.00552400  -2.34119700
C    -0.41592200  -1.82836600  -1.78915800
C    1.48945100  -0.70749600  -3.48819800
H    1.50493000  0.97135700  -2.10994100
C    -0.02301700  -2.51403000  -2.93965900
C    0.93655700  -1.95426600  -3.78776900
H    2.23097600  -0.27127400  -4.15230700
H    -0.46336500  -3.48032300  -3.17281200
H    1.24439000  -2.48705200  -4.68248000
C    0.15119900  -1.05523600  4.12997000
C    -1.04373400  -1.10286600  4.84722000
C    1.07112500  -2.11809800  4.20757300
C    -1.32422200  -2.22675100  5.63595300
H    -1.73739900  -0.27107800  4.80116100
C    0.78690800  -3.22898700  5.00280100
C    -0.41737100  -3.28617800  5.71130400
H    -2.25401900  -2.26889500  6.19688400
H    1.50057200  -4.04614700  5.07117900
H    -0.64027300  -4.15076800  6.32917400
N    -2.09862400  -1.19270800  -0.15038600
C    -1.40638100  -2.35926000  -0.79420600
N    2.61322900  -0.48527400  3.29374600
C    2.32124100  -1.95368800  3.38763600
H    -2.14900400  -3.03679600  -1.23434100
H    -0.89329600  -2.89958000  0.00760000
C    -3.15680100  -0.67715900  -1.05196000
H    -3.93574200  -1.43758000  -1.19275900
H    -3.60242600  0.21232400  -0.60838000
H    -2.71710600  -0.42121000  -2.01510300
C    -2.68929500  -1.59172600  1.14841100
H    -3.20422200  -0.73654600  1.58361300
H    -3.39928900  -2.41556600  1.00295800
H    -1.89458100  -1.89891200  1.82864000
H    3.18812200  -2.48295300  3.80440500
H    2.16489200  -2.31323800  2.36541200
C    3.19795000  -0.01006200  4.57524700
H    3.36420300  1.06464100  4.51501100
H    2.51250800  -0.24030500  5.38975400
H    4.15364800  -0.52236400  4.74964900
C    3.54467200  -0.18368400  2.18458700
H    3.08844500  -0.47314600  1.23776800
H    3.73558100  0.88981300  2.18199000
H    4.48989000  -0.72349100  2.32561800
N    -2.81690700  2.72487300  0.77101900
C    -1.79767000  3.53721200  0.39782900
O    -1.05606700  4.06182100  1.23782700
C    -1.61256400  3.74375000  -1.08640700
H    -0.66852600  3.27328400  -1.37704100
H    -2.42959600  3.32870000  -1.68099200
H    -1.52629100  4.81448700  -1.28628300
N    1.43933400  3.53663100  2.56996700
C    2.12619000  3.31108800  3.71441400
O    3.35176100  3.12026900  3.72757400
C    1.29951300  3.33138300  4.98345400
H    0.24974600  3.09540700  4.79750700
H    1.71501000  2.60719300  5.68674500
H    1.37264600  4.32412900  5.44108100
H    0.43201800  3.65413100  2.57741900
H    -3.42916900  2.34942000  0.06502500
37
3
Pd   0.54910000  0.26606300  -0.01241500
C    -1.93206700  -0.45027600  0.00231400
O    -1.79517800  0.80088900  0.03958500
C    -3.31242200  -1.07938100  0.00117500
H    -3.40802100  -1.72163700  -0.88213000
H    -3.39805100  -1.73928700  0.87321400
O    -0.92509300  -1.24091600  -0.03515300
C    2.18090800  -0.81940600  -0.05208400
C    2.21044100  -2.18860100  0.20576400
C    3.36816100  -0.11529300  -0.31449400
C    3.43984400  -2.85951000  0.20272500
H    1.28842700  -2.72610800  0.40478700
C    4.59073600  -0.78923300  -0.30578900
C    4.62412100  -2.16313100  -0.04969400
H    3.47015000  -3.92692900  0.40266500
N    1.96243700  1.83593500  0.05452300
C    3.20491100  1.34391800  -0.62856900
H    4.06438400  1.95555000  -0.32671400
H    3.05547500  1.48664900  -1.70335400
C    2.25552800  2.12960900  1.48098900
H    2.96082800  2.96766100  1.55239600
H    1.32913700  2.38975000  1.99435700
H    2.68974700  1.24530200  1.94591300
C    1.43656200  3.04903500  -0.60882000
H    0.52720300  3.36780700  -0.09663700
H    2.17554500  3.85929600  -0.56847100
H    1.20201400  2.81933900  -1.64865800
N    -4.32561000  -0.04909700  0.01438600
C    -5.64747300  -0.34017900  -0.03052700
H    -3.98585000  0.90302900  0.04006700
O    -6.06211100  -1.50120800  -0.07264000
C    -6.58463300  0.85382300  -0.02550500
H    -6.06537500  1.81410900  0.01121300
H    -7.20590000  0.81862300  -0.92462500
H    -7.25192100  0.77620000  0.83722300
H    5.57465500  -2.68771200  -0.04253200
H    5.51252700  -0.24679800  -0.49923600
15
NHAc-Gly-CO2H
C    -1.58600300  1.72124000  2.07953700
O    -2.55451100  0.98943200  2.12249800
C    -1.39052500  2.93768700  2.95490700
H    -0.45420300  2.82683300  3.51481800
H    -1.26281400  3.81874800  2.31414800
O    -0.55182200  1.54861800  1.24357300
N    -2.52329300  3.07714600  3.83620300
C    -2.58661500  4.07238100  4.75542200
H    -3.25616800  2.38697900  3.74407400
O    -1.68633700  4.90570700  4.87385500
C    -3.82946500  4.08847200  5.62393500
H    -4.54817000  3.30715600  5.36796800
H    -3.53084600  3.96923100  6.66900000
H    -4.31282300  5.06417500  5.52941300
H    -0.73302600  0.75591300  0.70905500
14
NHAc-Gly-CO2
C    -1.54094700  1.73404100  2.03905100
O    -2.61749100  1.09983300  2.22635800
C    -1.30463400  2.96270200  2.96863500
H    -0.37035800  2.82072200  3.52639500
H    -1.16902400  3.86192300  2.35539100
O    -0.63336500  1.51015500  1.20542400
N    -2.43129400  3.10937600  3.86452200
C    -2.57297900  4.09166700  4.77107700
H    -3.12608300  2.38277400  3.70531100
O    -1.72983700  4.98302700  4.94409700
C    -3.85374900  4.04886100  5.59147000
H    -4.49859900  3.20233000  5.34436800
H    -3.59446800  4.00127800  6.65293800
H    -4.40917600  4.97770000  5.43257300
40
6a-M
Pd   -1.55687400  -0.24588400  0.43337300
C    -1.53872900  1.73896800  2.08237500
O    -2.58044900  1.03905300  2.18223400
C    -1.33000200  2.95002300  2.97025700
H    -0.39623900  2.82069700  3.53034100
H    -1.18860100  3.83222300  2.33421300
O    -0.61846500  1.46105000  1.23523900
C    -0.23573100  -0.78111700  -0.90925600
C    0.80580300  0.04438200  -1.33350400
C    -0.41269700  -2.05663200  -1.46635300
C    1.68008700  -0.40522900  -2.32691200
H    0.93504900  1.02593600  -0.88870000
C    0.46851100  -2.49396700  -2.46629400
C    1.51158800  -1.66822100  -2.89436200
H    2.49437300  0.23022500  -2.66101500
N    -2.56616900  -1.92836100  -0.33992500
C    -1.53353800  -2.87121800  -0.88033200
H    -2.00061700  -3.55922100  -1.59147000
H    -1.16103900  -3.46351200  -0.03982200
C    -3.45123800  -1.46913200  -1.44242800
H    -4.02977400  -2.31540800  -1.83330700
H    -4.13254000  -0.70605800  -1.06482600
H    -2.84128100  -1.04502400  -2.23933500
C    -3.37572900  -2.58626700  0.71129500
H    -4.11177600  -1.87475500  1.08888000
H    -3.89530200  -3.46103600  0.30127100
H    -2.72295000  -2.89712600  1.52743700
N    -2.45818000  3.11234600  3.85851300
C    -2.50478100  4.09736400  4.78725900
H    -3.19888200  2.43075500  3.76196500
O    -1.59376500  4.91860100  4.91765900
C    -3.74829700  4.12186200  5.65730900
H    -4.48072600  3.35699800  5.38955900
H    -3.45262200  3.98118200  6.70081500
H    -4.21532900  5.10711100  5.57865400
H    2.18652600  -2.01622300  -3.66681600
C    0.28017800  -3.84868600  -3.08542300
F    -0.89550200  -3.93413300  -3.76342600
F    1.25815200  -4.16787000  -3.95595900
F    0.24369900  -4.83055100  -2.14790900
80
6a-1
Pd   -0.98998200  0.56055200  0.10588300
C    -2.31016800  1.88638100  2.50643400
O    -2.22454000  1.97213200  1.25772200
C    -3.48628400  2.58749400  3.20078200
H    -4.09721700  1.80926900  3.66478000
H    -3.09760900  3.22612100  3.99701500
O    -1.54489500  1.24955800  3.30058000
Pd   0.36208200  0.55129200  2.72412000
C    0.90768300  2.79035700  0.73846800
O    0.42704000  2.08851600  -0.20900700
C    1.65182300  4.04772600  0.26737600
H    2.50009200  3.71377000  -0.33510600
H    0.99048000  4.62828600  -0.37959600
O    0.86523000  2.55639000  1.97037000
C    0.07634200  -0.81663600  -0.81764200
C    1.24591600  -0.59418800  -1.54877700
C    -0.38141500  -2.13272900  -0.61514600
C    1.98043800  -1.67566100  -2.04531600
H    1.59223500  0.42228300  -1.70629000
C    0.36344800  -3.21102500  -1.11336000
C    1.54660300  -2.98186200  -1.82228900
H    2.89751500  -1.50128100  -2.59993300
C    -0.00592500  -1.30754300  3.27007200
C    -1.12804900  -1.74942300  3.97530000
C    0.94052500  -2.24159900  2.80681300
C    -1.33472400  -3.11699800  4.18153600
H    -1.84975000  -1.02473500  4.33856900
C    0.72334400  -3.61108500  3.01497800
C    -0.41764000  -4.04781000  3.69480400
H    -2.21619000  -3.45937100  4.71519400
N    -2.41258700  -1.00399500  0.12915800
C    -1.63296500  -2.27781200  0.20602500
N    2.30020000  -0.24870100  2.44175800
C    2.10980200  -1.67839000  2.04735100
H    -2.26918400  -3.11226100  -0.10825600
H    -1.37077200  -2.43382700  1.25433600
C    -3.16910500  -0.94409100  -1.14833200
H    -3.92334000  -1.74127000  -1.17031600
H    -3.66411900  0.02441700  -1.22409800
H    -2.48224400  -1.06803900  -1.98469400
C    -3.36337800  -0.93197600  1.26188100
H    -3.97391400  -0.03400700  1.17850000
H    -4.01256200  -1.81705300  1.25128200
H    -2.80139200  -0.90690100  2.19289300
H    3.04247300  -2.22863700  2.21210800
H    1.89897500  -1.69166200  0.97662100
C    3.01279700  -0.16725300  3.74378400
H    3.06494200  0.87580000  4.05686400
H    2.47170500  -0.74503100  4.49201800
H    4.02966400  -0.56650300  3.63569500
C    3.09870400  0.45042100  1.40866900
H    2.55553000  0.43208100  0.46601900
H    3.27466900  1.48204400  1.70935800
H    4.06114300  -0.06202900  1.28222300
N    -4.31746000  3.36264500  2.31090400
C    -5.22210200  2.75579400  1.49271600
H    -3.99275700  4.28349800  2.05420300
O    -5.53040300  1.56839300  1.61556800
C    -5.82983900  3.63869300  0.42176300
H    -5.76168000  4.70335200  0.65748800
H    -5.30217900  3.45867200  -0.52108000
H    -6.87545100  3.36051100  0.28029500
N    2.14223500  4.87869800  1.34091800
C    3.26470800  4.53658100  2.03321100
H    1.48404300  5.50114200  1.78649800
O    4.02445800  3.64160400  1.65657900
C    3.52165800  5.33262800  3.29650900
H    2.99638200  6.29053600  3.31150400
H    3.18871100  4.74144600  4.15636300
H    4.59479200  5.50135600  3.40039900
H    2.11864900  -3.82243900  -2.19583400
H    -0.58011600  -5.10866700  3.84118200
C    -0.12727100  -4.61758600  -0.92160700
F    0.78869000  -5.54337100  -1.26809800
F    -0.48347600  -4.87468400  0.36443300
F    -1.23888400  -4.86209700  -1.66751100
C    1.73454700  -4.61445500  2.53873900
F    1.29609200  -5.88532000  2.63259700
F    2.09578100  -4.41424200  1.24408000
F    2.88712700  -4.53977500  3.25845800
80
6a-2
Pd   -1.17942700  0.68051200  0.25171600
C    -2.41760600  1.88631900  2.74491200
O    -2.43847200  1.98507100  1.49401700
C    -3.57992600  2.49985600  3.53904900
H    -4.10115000  1.67690300  4.03441000
H    -3.17254300  3.15225900  4.31443400
O    -1.55096600  1.29986400  3.46989600
Pd   0.35295300  0.69463700  2.78291500
C    0.71862500  2.96137600  0.79211300
O    0.12288900  2.28664800  -0.09995700
C    1.46605500  4.21485200  0.31310800
H    0.96382500  5.09515400  0.72188100
H    2.46951300  4.17690700  0.74242500
O    0.78737000  2.72601100  2.02770600
C    -0.06259800  -0.60467100  -0.74307300
C    1.08481100  -0.29414000  -1.47856400
C    -0.45031200  -1.94897400  -0.58403700
C    1.85936900  -1.31842300  -2.03252300
H    1.39804000  0.73863200  -1.58482200
C    0.33491900  -2.96804600  -1.14182400
C    1.49069300  -2.65215900  -1.86269200
H    2.76023500  -1.07507700  -2.58786900
C    0.07076700  -1.19331400  3.27755100
C    -1.00211400  -1.70050100  4.01443600
C    1.02991100  -2.07507900  2.74260100
C    -1.14888400  -3.08108600  4.18297900
H    -1.73244100  -1.01605200  4.43407000
C    0.87337500  -3.45772700  2.91461400
C    -0.22003300  -3.95978900  3.62708100
H    -1.99297200  -3.47376900  4.74182200
N    -2.51161500  -0.95646800  0.26728700
C    -1.66818600  -2.19102500  0.26555200
N    2.30783500  -0.02638800  2.41814000
C    2.14968500  -1.44157500  1.96178700
H    -2.27200300  -3.04295200  -0.06512500
H    -1.36712400  -2.37688000  1.29827600
C    -3.32078500  -0.89072000  -0.97720900
H    -4.03677400  -1.72255400  -0.99829900
H    -3.86356500  0.05463900  -1.00098800
H    -2.66222400  -0.95412600  -1.84272900
C    -3.41657900  -0.96847000  1.43904700
H    -4.07049000  -0.09815400  1.41401200
H    -4.02349200  -1.88300300  1.42623100
H    -2.81519900  -0.94542200  2.34530100
H    3.10546000  -1.96631300  2.06619000
H    1.89735000  -1.41239200  0.90041900
C    3.05290600  0.01293800  3.70391700
H    3.07652400  1.03873000  4.07280000
H    2.55380500  -0.62249300  4.43415200
H    4.07959200  -0.34314600  3.54803600
C    3.04855400  0.75420600  1.40229100
H    2.48737700  0.78209000  0.47244800
H    3.18270100  1.77096600  1.76638100
H    4.02967200  0.29603900  1.22514600
N    -4.52709200  3.22961600  2.73058000
C    -5.46186000  2.57762700  1.98481200
H    -4.28567400  4.17386200  2.46739300
O    -5.68611200  1.37214100  2.11463100
C    -6.21227400  3.43379700  0.98478700
H    -6.17872500  4.49901600  1.22534600
H    -5.76627200  3.28823900  -0.00497400
H    -7.25060800  3.10141900  0.93755900
N    1.55696500  4.34127600  -1.12326800
C    2.29446100  3.44610400  -1.83819900
H    0.82075900  4.84007600  -1.60096600
O    3.06204200  2.64925800  -1.29405700
C    2.10031800  3.48359900  -3.33980900
H    1.70801500  4.43923400  -3.69558300
H    3.05187100  3.27163900  -3.82996100
H    1.39369800  2.69421500  -3.61874000
H    2.09448700  -3.44798300  -2.28154300
H    -0.33597000  -5.03017400  3.74565300
C    -0.07876000  -4.40423400  -0.99622100
F    0.87232300  -5.26718500  -1.40532900
F    -0.38421700  -4.73149200  0.28720000
F    -1.19770800  -4.67674000  -1.72156900
C    1.90282800  -4.40657500  2.37077700
F    1.51247300  -5.69497300  2.43356200
F    2.21484400  -4.14947100  1.07371500
F    3.07481900  -4.31525000  3.05652100
80
6a-3
Pd   -0.72752600  0.51581300  0.01274700
C    -1.96171700  2.08024700  2.30245200
O    -1.89813200  2.03503400  1.04830300
C    -2.96529700  3.04713800  2.93531100
H    -3.63908300  2.46288900  3.56562600
H    -2.41021900  3.73371400  3.57935500
O    -1.28253500  1.40231100  3.13979700
Pd   0.58389800  0.54493700  2.66855400
C    1.01062200  2.82391100  0.73264100
O    0.75490400  2.00965400  -0.21527500
C    1.10905000  4.29854400  0.31677000
H    0.95108300  4.93122400  1.18804400
H    2.10209200  4.50093600  -0.09563900
O    1.17404500  2.55117000  1.94750200
C    0.28588100  -0.94180400  -0.83848100
C    1.49653400  -0.80981200  -1.52315400
C    -0.27103000  -2.22001200  -0.64111900
C    2.17395300  -1.94560000  -1.97843900
H    1.91703000  0.17846000  -1.68024700
C    0.41699000  -3.35271400  -1.09771100
C    1.64089700  -3.21523300  -1.75958800
H    3.12215400  -1.84273700  -2.49743000
C    0.07268000  -1.28458900  3.19039500
C    -1.10367200  -1.65088800  3.84890900
C    0.97862000  -2.27791100  2.77162800
C    -1.40284200  -3.00149600  4.05382600
H    -1.79271000  -0.88047400  4.17996000
C    0.66915400  -3.62968500  2.97972700
C    -0.52435300  -3.99031700  3.61251200
H    -2.32540200  -3.28486200  4.55127400
N    -2.25047300  -0.93835100  -0.01830700
C    -1.56821800  -2.26378900  0.12096400
N    2.47318100  -0.37575400  2.46944500
C    2.21479000  -1.79274700  2.06278000
H    -2.24453700  -3.05801200  -0.21243200
H    -1.37131300  -2.41721000  1.18393100
C    -2.93910300  -0.85480800  -1.33307800
H    -3.74875700  -1.59475900  -1.37515300
H    -3.35685800  0.14495600  -1.45462400
H    -2.22436800  -1.04988700  -2.13153800
C    -3.24570200  -0.75979600  1.06483500
H    -3.74732400  0.20049400  0.95057700
H    -3.98441100  -1.56998100  1.02074200
H    -2.73467500  -0.78701400  2.02491000
H    3.10186700  -2.39989900  2.27234300
H    2.05456500  -1.79714600  0.98307000
C    3.14282500  -0.34197200  3.79610800
H    3.23741400  0.69374600  4.12369100
H    2.54369100  -0.89566500  4.51775400
H    4.13976500  -0.79515100  3.72115700
C    3.32942000  0.29869800  1.46876500
H    2.81546000  0.31321100  0.51016000
H    3.51029800  1.32269300  1.79394800
H    4.28437200  -0.23307900  1.37314700
N    -3.73485800  3.79952500  1.97554300
C    -4.78112900  3.20886100  1.34069800
H    -3.22472100  4.54684900  1.50688600
O    -5.22222800  2.10167700  1.66629400
C    -5.40846300  4.01273700  0.21793900
H    -5.02501600  5.03287700  0.15416700
H    -5.22373700  3.50370400  -0.73287100
H    -6.49023900  4.04258500  0.36871600
N    0.09608300  4.60402600  -0.67963100
C    -1.18507500  4.88038500  -0.30609000
H    0.20838100  4.12299700  -1.56154400
O    -1.48104600  5.24757300  0.83654600
C    -2.22795000  4.68795200  -1.38284400
H    -1.80652700  4.66805700  -2.39019100
H    -2.71736900  3.72821900  -1.18693200
H    -2.97854400  5.47682900  -1.31520600
H    -0.75749200  -5.03803200  3.75772700
H    2.16745700  -4.09871200  -2.09923200
C    -0.17483200  -4.71982300  -0.90644300
F    -0.57478400  -4.93756600  0.37397400
F    -1.28466900  -4.89340500  -1.67460900
F    0.68090500  -5.71068600  -1.22488600
C    1.63505100  -4.69738200  2.55201900
F    2.04874300  -4.53736600  1.26709100
F    2.76643800  -4.67838600  3.30821200
F    1.12063900  -5.93883400  2.64760600
80
6a-4
Pd   -1.09007600  0.88808000  0.17594500
C    -2.31303200  2.22968100  2.59775600
O    -2.35338400  2.26982800  1.33924200
C    -3.50922400  2.86988700  3.31824900
H    -3.47072000  3.95078300  3.16216200
H    -4.41438200  2.49629100  2.83481200
O    -1.41866100  1.71927100  3.33535800
Pd   0.43076400  0.94471000  2.71094300
C    0.94467000  3.09060500  0.64271700
O    0.29864000  2.41650700  -0.21383000
C    1.75355300  4.27997000  0.10314700
H    1.28252400  5.20395100  0.44808100
H    2.74778100  4.22686600  0.55148500
O    1.01681100  2.90392200  1.88652500
C    -0.00650600  -0.49996600  -0.71548400
C    1.17513200  -0.28683500  -1.43052800
C    -0.46801200  -1.81326800  -0.50027500
C    1.91014000  -1.37644300  -1.90906400
H    1.54487100  0.72133300  -1.58023700
C    0.27751900  -2.89815800  -0.98354100
C    1.46784100  -2.67915000  -1.68393100
H    2.83732900  -1.20793600  -2.44860700
C    0.00670300  -0.89790200  3.27751100
C    -1.13618600  -1.30255300  3.97246600
C    0.93500400  -1.86095600  2.83562000
C    -1.37183600  -2.66217000  4.20171700
H    -1.86169600  -0.56677200  4.30076400
C    0.68898900  -3.22117800  3.07144300
C    -0.46668000  -3.62115800  3.74942400
H    -2.27069300  -2.97402300  4.72511900
N    -2.50804100  -0.67934900  0.20141200
C    -1.72533500  -1.94802900  0.31566500
N    2.34386900  0.08860400  2.44721300
C    2.11730300  -1.33851600  2.06542400
H    -2.35512100  -2.79248700  0.01542300
H    -1.47138000  -2.07682100  1.36928900
C    -3.23538700  -0.64901600  -1.09408400
H    -3.99142200  -1.44469200  -1.11350100
H    -3.72442000  0.31886500  -1.20832800
H    -2.53003600  -0.79631600  -1.91083000
C    -3.48204400  -0.57946700  1.31074400
H    -4.06649600  0.33039500  1.18706100
H    -4.15010800  -1.44981400  1.29726400
H    -2.95904700  -0.53600700  2.26198100
H    3.03575700  -1.91105500  2.23330100
H    1.90196800  -1.35667300  0.99582800
C    3.05184500  0.15869700  3.75223900
H    3.12112300  1.20049100  4.06670300
H    2.49607500  -0.40803100  4.49804400
H    4.06150900  -0.26004200  3.64976300
C    3.15449900  0.77066700  1.41392600
H    2.61606500  0.78272000  0.47052600
H    3.33834400  1.79625100  1.72843800
H    4.11080500  0.24805900  1.28624200
N    -3.56719600  2.59470300  4.73546600
C    -3.79546600  1.32473400  5.17119400
H    -3.10554300  3.23770100  5.36172600
O    -4.15867200  0.42728300  4.40715200
C    -3.56180700  1.08226600  6.64773100
H    -3.60435500  1.99753600  7.24276000
H    -4.30243300  0.37025700  7.01552900
H    -2.57073500  0.63275400  6.77362500
N    1.86979900  4.31445600  -1.33672000
C    2.57168800  3.34281600  -1.98374400
H    1.16526000  4.81749800  -1.85586800
O    3.28919900  2.54225500  -1.37937300
C    2.40392100  3.30015500  -3.48833400
H    2.05938400  4.24885200  -3.90649700
H    3.35356500  3.01987600  -3.94689900
H    1.66905900  2.52584700  -3.73451200
H    2.04010600  -3.52505900  -2.04494300
H    -0.65124600  -4.67542300  3.91609200
C    -0.21788700  -4.30148000  -0.78305600
F    0.69359100  -5.23326600  -1.12589600
F    -0.57289700  -4.55025500  0.50492600
F    -1.33201700  -4.54693200  -1.52570000
C    1.68264400  -4.25420600  2.62363800
F    1.22364400  -5.51485100  2.75279900
F    2.04674300  -4.09667000  1.32380300
F    2.83740500  -4.17946500  3.34069700
18
NHAc-Ala-CO2H
C    -2.40888300  1.81778700  2.37150800
O    -2.16217900  1.82024200  1.18143700
C    -3.63227000  2.45949400  3.00133800
H    -3.29341700  3.14763600  3.78387400
O    -1.63405300  1.21949400  3.28932300
N    -4.31136700  3.22063900  1.97164200
C    -5.17068900  4.22570900  2.27611100
H    -4.03887300  3.03260000  1.01648400
O    -5.45188500  4.51833300  3.44066000
C    -5.76945400  4.96083700  1.09269300
H    -5.40316600  4.60343200  0.12809100
H    -6.85685200  4.85101700  1.12348100
H    -5.54406900  6.02600500  1.18966000
C    -4.54178300  1.39867300  3.64660100
H    -4.88728700  0.68373900  2.89483900
H    -4.00864000  0.86090500  4.43338200
H    -5.40572100  1.90380300  4.08080300
H    -0.88726900  0.80773600  2.82058300
17
NHAc-Ala-CO2
C    -2.44472300  1.68528400  2.30574300
O    -2.32749500  1.89326400  1.06378300
C    -3.63140500  2.41609800  3.01852800
H    -3.20807000  3.08210800  3.78230000
O    -1.73612000  0.96045900  3.04274200
N    -4.32162800  3.21521500  2.01911500
C    -5.21030700  4.18971600  2.28214000
H    -3.90898300  3.07365100  1.09827300
O    -5.61138900  4.46510500  3.42232500
C    -5.72124900  4.95338400  1.06842500
H    -5.28975300  4.60820700  0.12608300
H    -6.80949300  4.85440300  1.01875000
H    -5.49607400  6.01612000  1.19642500
C    -4.56095100  1.41532600  3.71017800
H    -5.01077500  0.74210800  2.97181100
H    -3.98224300  0.81674100  4.41680500
H    -5.36169000  1.93688700  4.24010400
43
6b-M
Pd   -1.23175700  -0.07291000  0.32488500
C    -1.14565100  2.03255300  1.82100100
O    -1.81440700  1.10111900  2.34213000
C    -0.93734200  3.35403400  2.54723900
H    -1.29685900  4.15762900  1.89388900
O    -0.59374100  1.89912800  0.67109600
C    -0.42481000  -0.37852700  -1.43237700
C    0.09026500  0.64418400  -2.22907900
C    -0.41753900  -1.70855900  -1.87814900
C    0.61842300  0.33790200  -3.48631300
H    0.08318300  1.66741700  -1.86739800
C    0.11483000  -2.00263000  -3.14215800
C    0.62972900  -0.97992500  -3.94336400
H    1.02263800  1.12753300  -4.11205100
N    -1.93206600  -2.03886100  -0.00078900
C    -0.95036200  -2.72314200  -0.90389000
H    -1.42779300  -3.58535500  -1.37956700
H    -0.13629800  -3.09670600  -0.27620000
C    -3.25520400  -1.94892200  -0.67335200
H    -3.66948100  -2.95452800  -0.81803800
H    -3.93426300  -1.36041000  -0.05558200
H    -3.13459800  -1.46182100  -1.64036700
C    -2.06859500  -2.78178000  1.27254500
H    -2.78997600  -2.26689900  1.90893300
H    -2.41949800  -3.80365800  1.08241600
H    -1.10231300  -2.81485200  1.77662000
N    -1.73437900  3.34784700  3.76063500
H    -2.12706100  2.45466400  4.02668300
C    0.55656500  3.58938600  2.82514600
H    0.95340800  2.79989700  3.47043000
C    -2.09360100  4.49192900  4.39297700
O    -1.71142300  5.60330900  4.01660400
C    -2.99816400  4.31901900  5.59941300
H    -2.52598900  4.79008200  6.46554200
H    -3.93930600  4.84411100  5.41298400
H    -3.21362200  3.27429000  5.83411000
H    1.03772000  -1.21870200  -4.91797900
C    0.12106900  -3.42008300  -3.63703100
F    0.76535800  -3.56181000  -4.81221500
F    0.71680200  -4.25958900  -2.75099200
F    -1.13905400  -3.89824400  -3.81718100
H    1.11698500  3.59714500  1.88772200
H    0.67812500  4.55150000  3.32568300
86
6b-1
Pd   -0.96861500  0.50168500  0.09536700
C    -2.28611300  1.85247700  2.48393000
O    -2.19224000  1.92816300  1.23551300
C    -3.39627200  2.66071500  3.18966200
H    -2.86959400  3.41494300  3.78387800
O    -1.54598700  1.18281300  3.27639700
Pd   0.36552000  0.48863900  2.71437500
C    0.89900700  2.74642200  0.74487600
O    0.45123400  2.02784600  -0.20752300
C    1.55321700  4.06677400  0.28330400
H    0.74057200  4.65190400  -0.16017400
O    0.84766300  2.50213100  1.97401800
C    0.09556100  -0.87493200  -0.83201400
C    1.26470500  -0.65226100  -1.56407400
C    -0.36237700  -2.19124600  -0.63134600
C    1.99835900  -1.73342500  -2.06258900
H    1.61211800  0.36414300  -1.71965400
C    0.38199700  -3.26939400  -1.13061400
C    1.56461400  -3.03984400  -1.84037600
H    2.91510700  -1.55889600  -2.61779400
C    0.00196400  -1.36986200  3.26519900
C    -1.11893600  -1.81246600  3.97224500
C    0.94965000  -2.30352700  2.80385900
C    -1.32327700  -3.17997000  4.18121100
H    -1.84218100  -1.08863400  4.33403900
C    0.73442200  -3.67307500  3.01370400
C    -0.40545200  -4.11040000  3.69507200
H    -2.20380400  -3.52284400  4.71619100
N    -2.39067600  -1.06174100  0.12072200
C    -1.61279000  -2.33658800  0.19135600
N    2.30387700  -0.30779000  2.43107100
C    2.11717800  -1.73931800  2.04274300
H    -2.25094100  -3.16922600  -0.12398100
H    -1.34860800  -2.49627500  1.23863800
C    -3.15476400  -0.99673900  -1.15177300
H    -3.90676600  -1.79615300  -1.17373900
H    -3.65358800  -0.02947700  -1.21720200
H    -2.47275200  -1.11369900  -1.99318100
C    -3.33454700  -0.98834900  1.25916600
H    -3.93737900  -0.08488500  1.17862700
H    -3.98807000  -1.87049400  1.24906200
H    -2.76681100  -0.96836400  2.18661600
H    3.05156000  -2.28634900  2.20888100
H    1.90600900  -1.75689800  0.97212000
C    3.02037800  -0.21678800  3.73008300
H    3.07635900  0.82926200  4.03207400
H    2.48062900  -0.78681800  4.48528700
H    4.03610600  -0.61923600  3.62213200
C    3.09632000  0.39069800  1.39267100
H    2.55204000  0.36299100  0.45113900
H    3.26239100  1.42492300  1.69030400
H    4.06178000  -0.11712600  1.26846600
N    -4.22606300  3.40097300  2.24876300
C    -5.03415800  2.82013800  1.32036000
H    -3.95818600  4.35868300  2.07702300
O    -5.31406200  1.61924200  1.31533700
C    -5.58181400  3.76647800  0.26743500
H    -5.61477500  4.80635400  0.60203900
H    -4.94271300  3.70993600  -0.62051200
H    -6.58401500  3.44180200  -0.01621600
N    2.05226100  4.85803600  1.40009100
C    3.06680800  4.46933600  2.22025300
H    1.42415000  5.55981800  1.76257400
O    3.81390100  3.51891600  1.97748800
C    3.22456100  5.29831400  3.48174500
H    2.80450400  6.30296100  3.39069400
H    2.71428300  4.78402800  4.30344800
H    4.28418800  5.36662800  3.73251500
H    2.13635300  -3.88019200  -2.21496100
H    -0.56650900  -5.17127200  3.84304500
C    -0.10845700  -4.67592000  -0.93861200
F    0.80752200  -5.60172600  -1.28550300
F    -0.46413200  -4.93328100  0.34752000
F    -1.22036200  -4.92087300  -1.68411100
C    1.74635000  -4.67562100  2.53758000
F    1.30898000  -5.94698000  2.63186900
F    2.10738500  -4.47571500  1.24284000
F    2.89907100  -4.60002900  3.25714900
C    -4.21158200  1.78810400  4.15361900
H    -3.54290000  1.32940200  4.88347000
H    -4.94295100  2.40735900  4.67953000
H    -4.74267200  1.00981900  3.60627100
C    2.60853000  3.82660700  -0.80493700
H    2.14927400  3.30899100  -1.64832300
H    3.00697200  4.78497800  -1.14805500
H    3.42992600  3.22707200  -0.41336800
86
6b-2
Pd   -0.87282700  0.46605400  0.07120600
C    -2.43175400  1.72023000  2.37592300
O    -2.31203600  1.77298300  1.12181100
C    -3.65417900  2.39759000  3.00438500
H    -3.29519800  3.08635200  3.77692900
O    -1.67275400  1.12624500  3.20121100
Pd   0.29502200  0.47782600  2.79098500
C    0.92443100  2.75062000  0.86733100
O    0.45028000  2.07672800  -0.09662300
C    1.67053800  4.04791300  0.49806700
H    2.60063300  4.03318400  1.07252400
O    0.85392100  2.49466400  2.09839100
C    0.38114800  -0.83187100  -0.72133800
C    1.62734200  -0.53197000  -1.27801900
C    -0.02919000  -2.17369000  -0.60244500
C    2.47561900  -1.56457900  -1.69044200
H    1.95455200  0.49905200  -1.35313500
C    0.82884600  -3.20101700  -1.02077100
C    2.08221600  -2.89572800  -1.55989300
H    3.45138700  -1.32962000  -2.10475700
H    2.74128400  -3.69736300  -1.87018300
C    -0.07905900  -1.40078900  3.25533800
C    -1.26088400  -1.88906800  3.81769200
C    0.94398900  -2.29699700  2.88908100
C    -1.44702300  -3.26612900  3.97638700
H    -2.03981400  -1.19301300  4.11182200
C    0.74874300  -3.67552100  3.05287700
C    -0.44925600  -4.15912200  3.58797200
H    -2.37284900  -3.64495500  4.39871400
H    -0.59223900  -5.22683400  3.70064700
N    -2.19559700  -1.17052300  -0.11286800
C    -1.36619900  -2.40489400  0.04880500
N    2.27164800  -0.26002600  2.73391200
C    2.17690000  -1.68253600  2.28288700
H    -1.90885100  -3.26422500  -0.35881900
H    -1.23356400  -2.57039300  1.11990600
C    -2.78212600  -1.13003400  -1.47822200
H    -3.49091600  -1.95870800  -1.60350000
H    -3.30312000  -0.18216300  -1.61694000
H    -1.98631600  -1.21624300  -2.21685600
C    -3.28341200  -1.15257600  0.88834200
H    -3.88936500  -0.26050100  0.73465200
H    -3.91041600  -2.04614100  0.77959300
H    -2.84932300  -1.12899100  1.88581800
H    3.10048700  -2.20963800  2.54510400
H    2.09515300  -1.67311200  1.19453600
C    2.81317000  -0.20214200  4.11729500
H    2.78929300  0.83000200  4.46814000
H    2.20371300  -0.82138700  4.77393600
H    3.84868600  -0.56620100  4.12464400
C    3.16067000  0.50337100  1.83030300
H    2.74556300  0.51600000  0.82689300
H    3.23970100  1.52667800  2.19174500
H    4.15571000  0.04139400  1.81174300
N    -4.35368300  3.16045300  1.98535800
C    -5.21670100  4.15891700  2.29308900
H    -4.04889300  3.00239000  1.03433500
O    -5.51967600  4.43867200  3.45645200
C    -5.79603700  4.91283600  1.10944400
H    -5.43796100  4.54761000  0.14423400
H    -6.88620400  4.83376900  1.13849400
H    -5.54168500  5.97183800  1.20717500
N    2.01238300  4.11197700  -0.91016700
C    2.86703800  3.20705700  -1.45969800
H    1.37035900  4.59308900  -1.52420000
O    3.53390600  2.43165700  -0.76998900
C    2.93499200  3.20082400  -2.97333300
H    2.60862500  4.14346800  -3.41916900
H    3.95723800  2.98150600  -3.28567300
H    2.28842800  2.39941800  -3.34769100
C    0.83457200  5.26571700  0.89965000
H    -0.10786700  5.28990900  0.34145800
C    -4.56250000  1.35222200  3.67142400
H    -4.93840200  0.64063400  2.92996800
H    -4.01034600  0.80645500  4.43938300
H    -5.41155900  1.86123400  4.13064300
H    0.60000800  5.21922900  1.96426300
H    1.38349900  6.18899300  0.69699400
C    0.39078800  -4.63461800  -0.92774700
C    1.84351000  -4.63961600  2.69463500
F    -0.60305700  -4.90936600  -1.81606400
F    1.38903100  -5.50454300  -1.17623500
F    -0.11262400  -4.94777000  0.29547000
F    2.35656200  -4.40890300  1.45761000
F    1.43804100  -5.92446800  2.71960500
F    2.89369400  -4.54002600  3.55398000
86
6b-3
Pd   -0.63907200  0.42592300  -0.11395800
C    -1.82334400  2.07216400  2.14101300
O    -1.79622800  1.93459000  0.89482700
C    -2.69519100  3.20755200  2.70598100
O    -1.16965600  1.40078500  3.00631900
Pd   0.66778300  0.49141500  2.53019500
C    1.22837200  2.69514100  0.50290300
O    0.81238300  1.92729200  -0.42416000
C    1.74074500  4.07152700  0.02073300
O    1.31251000  2.43643500  1.72896700
C    0.37191200  -1.05007300  -0.94323400
C    1.57891000  -0.93984100  -1.63877000
C    -0.18201200  -2.32449800  -0.70795600
C    2.25576100  -2.08748500  -2.06430900
H    1.99755300  0.04394900  -1.82783900
C    0.50326800  -3.46968100  -1.13702500
C    1.72451900  -3.35080000  -1.80782200
H    3.20151300  -1.99894600  -2.59054100
C    0.14680400  -1.31544600  3.11804700
C    -1.02765500  -1.65441400  3.79490500
C    1.04121400  -2.32896100  2.72213000
C    -1.33646900  -2.99612900  4.03994300
H    -1.70891100  -0.86954500  4.10782900
C    0.72268400  -3.67176700  2.97044000
C    -0.46928100  -4.00461200  3.62121700
H    -2.25808700  -3.25761300  4.55105600
N    -2.15833500  -1.03291900  -0.09392400
C    -1.47317500  -2.35274800  0.06649900
N    2.54961400  -0.45060700  2.34798100
C    2.27659100  -1.87690500  1.98962700
H    -2.15076700  -3.15553900  -0.24321900
H    -1.26538200  -2.48279200  1.13047500
C    -2.85670700  -0.97607000  -1.40474300
H    -3.66710600  -1.71631900  -1.42552900
H    -3.27459800  0.02140000  -1.54361200
H    -2.14814800  -1.18833200  -2.20437600
C    -3.14609800  -0.83016100  0.99174100
H    -3.64457400  0.12945300  0.85848000
H    -3.88556700  -1.64083800  0.96979400
H    -2.62879500  -0.83627400  1.94864600
H    3.16015400  -2.48450000  2.21266900
H    2.10920000  -1.91463100  0.91160700
C    3.22640200  -0.37870900  3.66923500
H    3.33144800  0.66648400  3.96158300
H    2.62612000  -0.90257800  4.41184800
H    4.21901800  -0.84312900  3.60465300
C    3.40687700  0.18131200  1.32160700
H    2.88473700  0.17367700  0.36714600
H    3.60602300  1.21128900  1.61519600
H    4.35296700  -0.36728700  1.23298000
N    -3.41942700  3.88787600  1.64036100
C    -4.35925600  3.24605000  0.89121400
H    -2.82103900  4.53840200  1.13402600
O    -4.90531800  2.18999200  1.22365100
C    -4.71215000  3.93423300  -0.41565000
H    -4.43813600  4.99142000  -0.42996600
H    -4.18094600  3.42558600  -1.22766500
H    -5.78292500  3.83014000  -0.60029100
N    0.77691500  4.67633900  -0.89982400
C    -0.49455700  4.99316900  -0.55063900
H    0.99570900  4.64417000  -1.88376300
O    -0.90066100  4.93849200  0.61627200
C    -1.40123500  5.40893900  -1.69097300
H    -0.85534100  5.71742800  -2.58528000
H    -2.04357300  4.56172100  -1.95110200
H    -2.04213100  6.22671200  -1.35635000
C    1.67913600  -4.75873400  2.57099000
F    1.15236700  -5.99258400  2.69527200
F    2.09937500  -4.63490500  1.28419800
F    2.80828600  -4.73227300  3.33071700
C    -0.08996000  -4.83121600  -0.91231800
F    0.76729600  -5.83044000  -1.20042900
F    -0.49771200  -5.01717300  0.37074700
F    -1.19554500  -5.02474300  -1.68207200
H    -0.71001700  -5.04579300  3.79789700
H    2.24945700  -4.24329700  -2.12582500
H    2.62504500  3.85439100  -0.58790400
H    -1.97184000  3.93873100  3.08325600
C    -3.57601700  2.75953700  3.87546800
H    -2.94709400  2.35646200  4.67133500
H    -4.13357400  3.61589200  4.26457100
H    -4.28600300  1.99940400  3.55146800
C    2.14090500  5.00967400  1.15789300
H    2.92170000  4.54676400  1.76476200
H    2.52407500  5.94601700  0.74301700
H    1.28273500  5.22428600  1.79405100
86
6b-4
Pd   -1.09737300  0.86283900  0.18049900
C    -2.27900000  2.24930500  2.60130100
O    -2.35610600  2.23879900  1.34390300
C    -3.40775900  3.00476900  3.32983300
H    -4.33748200  2.70672100  2.83849300
O    -1.38309100  1.73188000  3.33305800
Pd   0.44954000  0.92846600  2.70345100
C    0.90820100  3.09489600  0.63792600
O    0.26377100  2.41169100  -0.21318500
C    1.60884500  4.36148700  0.10850500
H    2.59810100  4.37880000  0.57289300
O    1.03468900  2.87843100  1.87264000
C    -0.00604500  -0.51666300  -0.71487700
C    1.17598700  -0.29664300  -1.42736900
C    -0.46124900  -1.83303300  -0.50367900
C    1.91708500  -1.38133100  -1.90775700
H    1.54014100  0.71445000  -1.57251000
C    0.29003800  -2.91317700  -0.98846900
C    1.48030200  -2.68669600  -1.68679000
H    2.84441400  -1.20764700  -2.44544000
C    0.01414200  -0.90935900  3.27694300
C    -1.13183600  -1.30651900  3.97129500
C    0.93685900  -1.87928800  2.83776700
C    -1.37627800  -2.66417800  4.20296600
H    -1.85278300  -0.56451200  4.29609600
C    0.68240100  -3.23756400  3.07556200
C    -0.47634700  -3.62938700  3.75325800
H    -2.27746900  -2.97016300  4.72583400
N    -2.50597400  -0.71018000  0.20268000
C    -1.71834500  -1.97594400  0.31176500
N    2.35654700  0.06138700  2.44357900
C    2.12264600  -1.36553700  2.06647300
H    -2.34471100  -2.82197500  0.00872200
H    -1.46345900  -2.10774300  1.36479700
C    -3.23703800  -0.67902200  -1.09041500
H    -3.99006200  -1.47760200  -1.10972000
H    -3.73031600  0.28719900  -1.20036200
H    -2.53365200  -0.82123900  -1.90982300
C    -3.47528600  -0.61241000  1.31596800
H    -4.05523100  0.30144000  1.20266700
H    -4.14642300  -1.48052700  1.30134600
H    -2.94668800  -0.57407300  2.26386900
H    3.03786600  -1.94273800  2.23616300
H    1.90722500  -1.38583200  0.99690400
C    3.06538500  0.13259300  3.74785700
H    3.14082600  1.17521900  4.05810700
H    2.50687600  -0.42800400  4.49628800
H    4.07267600  -0.29218200  3.64646700
C    3.16721800  0.73912700  1.40784900
H    2.63001800  0.74202600  0.46394700
H    3.34374500  1.76883000  1.71231300
H    4.12605600  0.21938200  1.28647300
N    -3.50122600  2.64378000  4.73221700
C    -3.79395400  1.36627100  5.09793800
H    -3.01623200  3.22870500  5.39813000
O    -4.18432300  0.52535200  4.28411600
C    -3.59477100  1.03727000  6.56325900
H    -3.61153800  1.92108500  7.20541300
H    -4.36863100  0.33705800  6.88196500
H    -2.62402900  0.54288700  6.67984600
N    1.78476000  4.33537300  -1.33175000
C    2.54847500  3.37282600  -1.91653700
H    1.08001000  4.78857600  -1.89630200
O    3.27470200  2.62319500  -1.25900200
C    2.43733700  3.26877400  -3.42388800
H    2.08627900  4.19225300  -3.89050300
H    3.40942200  2.99486800  -3.83692600
H    1.72979400  2.46820300  -3.66635700
H    2.05697400  -3.52892400  -2.04943200
H    -0.66746900  -4.68220800  3.92171700
C    -0.19991300  -4.31925900  -0.79398100
F    0.71781900  -5.24603400  -1.13389100
F    -0.56137100  -4.57309300  0.49123400
F    -1.30854200  -4.56792100  -1.54379900
C    1.67116500  -4.27726500  2.63230200
F    1.20288000  -5.53479000  2.75882500
F    2.04333200  -4.12210700  1.33445300
F    2.82264100  -4.21046000  3.35548200
C    -3.20443900  4.51454500  3.18003200
H    -3.15612600  4.77804000  2.12200200
H    -4.03058600  5.05995900  3.64385400
H    -2.26784700  4.82793900  3.65404000
C    0.81878100  5.60451600  0.52640900
H    0.71206200  5.62769100  1.61236900
H    1.33399800  6.51232600  0.20150300
H    -0.18336400  5.59318100  0.08391600
52
6c-M
Pd   -1.21815400  -0.08106900  0.46312800
C    -1.08711200  1.92831200  2.07844600
O    -1.86471500  1.02706600  2.48935300
C    -0.84500400  3.18821600  2.89874700
H    -0.92216900  4.05218000  2.23516800
O    -0.43720300  1.80201600  0.97891600
C    -0.30596100  -0.37496300  -1.24403300
C    0.37806700  0.62809900  -1.93139700
C    -0.39985000  -1.67117200  -1.77272500
C    0.97578900  0.33697900  -3.16065500
H    0.44696800  1.62443200  -1.50645000
C    0.20344200  -1.95013600  -3.00822600
C    0.88824900  -0.94674200  -3.69913600
H    1.51147200  1.11147600  -3.70075600
N    -2.08923300  -1.93735100  -0.03939000
C    -1.11738800  -2.67471400  -0.91099000
H    -1.64598600  -3.44704700  -1.47823800
H    -0.40310600  -3.17633100  -0.25194400
C    -3.33626200  -1.66305900  -0.80131100
H    -3.84071800  -2.60696600  -1.04334400
H    -3.99806600  -1.04079700  -0.19819900
H    -3.08563700  -1.13592700  -1.72128300
C    -2.40670500  -2.72888500  1.17090500
H    -3.11533200  -2.17043300  1.78447600
H    -2.85121000  -3.69208400  0.89077100
H    -1.49265300  -2.89878800  1.74054800
N    -1.88525400  3.31454100  3.90348600
H    -2.23870700  2.44378200  4.27616800
C    0.57155300  3.12626800  3.51122100
H    0.62319600  2.23743400  4.15351700
C    0.98020000  4.36551100  4.32203200
H    0.22012300  4.52281800  5.09890400
C    1.04549300  5.62792700  3.45357300
H    0.06198600  5.88527800  3.05374600
H    1.40016300  6.48113200  4.04187000
H    1.74215700  5.48731600  2.61769700
C    -2.60458800  4.45434600  4.08233000
O    -2.34321000  5.51263400  3.50566100
C    -3.76351300  4.34398400  5.05587600
H    -3.67787800  5.14136500  5.79806100
H    -4.69812200  4.50222100  4.50971100
H    -3.81061400  3.38044600  5.56800600
H    1.34994200  -1.17415700  -4.65223000
C    0.10164900  -3.32838500  -3.59460200
F    0.82404800  -3.47198200  -4.72350100
F    0.52839900  -4.27971100  -2.72423500
F    -1.18221700  -3.65244100  -3.90347800
H    1.28443700  2.97065100  2.69281600
C    2.32328700  4.10674700  5.01683600
H    3.11672400  3.93707500  4.27885700
H    2.61845700  4.96340100  5.63169100
H    2.27599800  3.22496300  5.66511700
104
6c-1
Pd   -1.03705200  0.34182400  0.07249400
C    -2.46525100  1.29816500  2.58629000
O    -2.39940500  1.50783000  1.35131300
C    -3.69985000  1.80983500  3.35941200
H    -3.31753500  2.48690400  4.12885200
O    -1.61617900  0.68289200  3.31080000
Pd   0.33195200  0.22728900  2.68111900
C    0.62967900  2.68545100  0.91032200
O    0.22533100  2.01987700  -0.09836500
C    1.20488800  4.07243800  0.55963100
H    0.37381100  4.63531900  0.12411300
O    0.60671900  2.33478400  2.11409500
C    0.15374500  -0.82496300  -0.97936700
C    1.28220200  -0.41448300  -1.69365400
C    -0.16436300  -2.19435300  -0.90280700
C    2.11724900  -1.36220900  -2.29365100
H    1.51811100  0.64296400  -1.75792700
C    0.68071400  -3.13794700  -1.50376900
C    1.82431700  -2.72168400  -2.19241300
H    3.00261100  -1.04199700  -2.83469500
H    2.47461500  -3.45999300  -2.64554600
C    0.14548500  -1.69913200  3.05699000
C    -0.92180100  -2.30746900  3.72328400
C    1.16851800  -2.49531300  2.50748700
C    -0.99772700  -3.70121900  3.80543000
H    -1.70320200  -1.69220000  4.15627500
C    1.08061100  -3.89261000  2.58746600
C    -0.00549700  -4.49446300  3.23061400
H    -1.83650800  -4.17063000  4.31071900
H    -0.06747400  -5.57480500  3.28021400
N    -2.29323200  -1.35495600  -0.05696100
C    -1.38919100  -2.54485200  -0.10304200
N    2.32993700  -0.35584200  2.31162700
C    2.27203600  -1.75871500  1.79819900
H    -1.94000600  -3.40352500  -0.50174400
H    -1.10810600  -2.77808300  0.92618200
C    -3.06534500  -1.24756500  -1.32219600
H    -3.73138000  -2.11424700  -1.42528000
H    -3.66116700  -0.33492900  -1.29717600
H    -2.37858900  -1.21339700  -2.16703300
C    -3.23697600  -1.48820300  1.07562400
H    -3.93330400  -0.65066400  1.07024200
H    -3.79252100  -2.43036100  0.98074600
H    -2.67314100  -1.49499300  2.00606800
H    3.25486200  -2.22828900  1.91425300
H    2.05514700  -1.70159800  0.72990600
C    3.06267000  -0.31156700  3.60358400
H    3.02802500  0.70475700  3.99668000
H    2.59425500  -0.99390800  4.31201600
H    4.10878000  -0.60577400  3.44659900
C    3.02374900  0.50653600  1.32830400
H    2.44214300  0.52923700  0.40917400
H    3.11956200  1.51504600  1.72805800
H    4.02068000  0.09649200  1.12003100
N    -4.56997400  2.61797800  2.51580800
C    -5.28282100  2.12364800  1.46568800
H    -4.36326000  3.60592500  2.49048300
O    -5.46225600  0.92001700  1.27101400
C    -5.86029300  3.17369100  0.53437900
H    -5.98142600  4.14955400  1.01111200
H    -5.18621900  3.28891900  -0.32137900
H    -6.82482400  2.82718200  0.16016400
N    1.61295000  4.81498200  1.74384800
C    2.65277900  4.46608200  2.54902700
H    0.91976500  5.43070300  2.14221200
O    3.49295700  3.61576200  2.24633100
C    2.71717200  5.20679300  3.87201400
H    2.20687800  6.17274500  3.84885000
H    2.24699500  4.58680600  4.64308900
H    3.76283200  5.35255200  4.14698700
C    0.33965600  -4.59964000  -1.44861300
C    2.17374000  -4.75092500  2.01779000
F    -0.73793000  -4.88882100  -2.22773500
F    1.34873700  -5.38813000  -1.86874500
F    0.00920900  -5.01178100  -0.19639400
F    2.52456400  -4.38033500  0.75811400
F    1.84055900  -6.05580000  1.96502300
F    3.31232800  -4.66373300  2.75781000
C    2.30697800  3.95022100  -0.51161000
C    2.98829900  5.27528400  -0.88261000
H    3.47696800  5.66420400  0.01963500
C    1.99030900  6.32932700  -1.37672400
H    1.26915600  6.60330900  -0.60055200
H    2.50921300  7.24436500  -1.68089700
H    1.42952400  5.95951400  -2.24401700
C    -4.44532500  0.65093400  4.06535200
C    -3.83639200  0.22072300  5.41241200
H    -2.75536500  0.11976900  5.27337500
C    -4.08725100  1.26116800  6.51103500
H    -5.16194500  1.37863700  6.69623200
H    -3.61623800  0.95774500  7.45185500
H    -3.68596100  2.24570800  6.24770800
H    3.06467400  3.24673200  -0.16106700
H    -5.47934000  0.97653500  4.22745700
H    -4.49816500  -0.20366800  3.38865200
C    -4.39650900  -1.14679200  5.82186500
H    -5.48711800  -1.10720700  5.93302700
H    -4.16670000  -1.90936600  5.06919100
H    -3.97588000  -1.47726900  6.77744400
H    1.83840500  3.51497800  -1.40025900
C    4.07382800  5.01506800  -1.93447000
H    3.63299000  4.62910900  -2.86164700
H    4.61498700  5.93489700  -2.17999200
H    4.80215300  4.27844800  -1.57868900
104
6c-2
Pd   -0.89494200  0.24940500  -0.00823300
C    -2.42769100  1.56561000  2.28619200
O    -2.36881000  1.53663500  1.03012800
C    -3.39647400  2.55704500  2.95055700
H    -2.79121500  3.15108200  3.63874000
O    -1.77263000  0.84632100  3.10774000
Pd   0.20721300  0.21512100  2.74036800
C    0.73862600  2.59599700  0.89951500
O    0.35868500  1.91593500  -0.10326700
C    1.27743000  4.00354400  0.60321200
H    2.06983800  4.18456600  1.33270400
O    0.68797700  2.27313600  2.11513700
C    0.43432800  -0.97325400  -0.79823900
C    1.68278600  -0.60580400  -1.30800900
C    0.07928000  -2.33435100  -0.72990600
C    2.58679300  -1.58842500  -1.72377100
H    1.96245300  0.44167200  -1.34369400
C    0.99253200  -3.31179300  -1.15048800
C    2.24677000  -2.93823100  -1.64280000
H    3.56321500  -1.30146400  -2.10224400
H    2.94785600  -3.70186200  -1.95684000
C    -0.12222600  -1.68294700  3.14775400
C    -1.30918900  -2.22004500  3.65274100
C    0.93872100  -2.53987600  2.79479800
C    -1.46134900  -3.60567700  3.76643200
H    -2.11839700  -1.55393100  3.93511000
C    0.77697100  -3.92742700  2.91210900
C    -0.42517300  -4.45918400  3.38943800
H    -2.39066200  -4.02222700  4.14322300
H    -0.54182900  -5.53331600  3.46616600
N    -2.13919700  -1.43524900  -0.27636800
C    -1.26518700  -2.63919800  -0.12660500
N    2.20389400  -0.45833200  2.72900500
C    2.17354500  -1.87395000  2.24876000
H    -1.76088100  -3.50673000  -0.57518300
H    -1.15746500  -2.83227400  0.94263300
C    -2.69177700  -1.37900600  -1.65479000
H    -3.36273000  -2.23154500  -1.82224700
H    -3.24712200  -0.44906500  -1.78105400
H    -1.87416100  -1.41179900  -2.37375300
C    -3.24934400  -1.48735900  0.69675700
H    -3.89237100  -0.62359900  0.54213300
H    -3.83042700  -2.40779200  0.55837500
H    -2.83938600  -1.45835100  1.70371600
H    3.10319500  -2.37642900  2.53716900
H    2.13511000  -1.84779900  1.15816600
C    2.70350500  -0.40746500  4.12804900
H    2.63248300  0.61622800  4.49667100
H    2.09810800  -1.06064700  4.75504500
H    3.75089500  -0.73449600  4.15929200
C    3.08217300  0.35970600  1.86422700
H    2.69153900  0.36761300  0.85127300
H    3.09982600  1.38172800  2.23542100
H    4.09821200  -0.05489100  1.86723600
N    -3.92983500  3.51511800  2.00020400
C    -3.46013500  4.79092500  1.92547400
H    -4.43923000  3.15825400  1.20698500
O    -2.67944600  5.26904700  2.75339500
C    -3.96218600  5.59158100  0.74029800
H    -4.86652100  5.17146000  0.29351100
H    -4.15315800  6.61811600  1.05725600
H    -3.17677700  5.61880600  -0.02129900
N    1.84061300  4.11307900  -0.73041800
C    2.87723500  3.32219700  -1.11594300
H    1.26642300  4.53050200  -1.44900600
O    3.49412700  2.61590500  -0.31484600
C    3.21421200  3.35107100  -2.59351500
H    2.85866900  4.25508600  -3.09374900
H    4.29529400  3.26619800  -2.71533700
H    2.75173800  2.48356100  -3.07685800
C    0.61202100  -4.76416900  -1.11646500
C    1.91082600  -4.85054700  2.56835100
F    -0.33623900  -5.05110600  -2.04973300
F    1.65437700  -5.58436300  -1.35314300
F    0.07756700  -5.13621100  0.07651000
F    2.47468800  -4.55903800  1.36675900
F    1.53722200  -6.14463500  2.52433200
F    2.91762500  -4.76095400  3.47916200
C    0.13838700  5.01741600  0.78470200
C    0.57445700  6.49318400  0.77765000
H    1.17148800  6.67638800  -0.12658200
C    1.44175200  6.83020100  1.99678900
H    2.35370600  6.22656600  2.03374500
H    1.74325100  7.88262600  1.97976900
H    0.88447700  6.65459300  2.92450200
C    -4.48369800  1.83254500  3.77367000
C    -5.19515200  0.64378200  3.10476600
H    -4.43578300  -0.12485300  2.91214000
C    -6.22105500  0.04709200  4.07655000
H    -7.01629000  0.77011700  4.29361300
H    -6.68930500  -0.84762900  3.65342300
H    -5.75366300  -0.23171700  5.02680600
H    -0.59586500  4.84307600  -0.01426900
H    -4.00924000  1.46945800  4.69078500
H    -5.22299100  2.58565300  4.07158200
C    -5.86233200  0.99705600  1.76806100
H    -6.55217800  1.84120300  1.88184800
H    -5.12525000  1.25326400  1.00067400
H    -6.43772800  0.14663000  1.38759700
H    -0.37832300  4.80167300  1.72461000
C    -0.66664200  7.39377900  0.72804700
H    -1.33227400  7.17126600  1.56849600
H    -0.38862000  8.45215100  0.77162300
H    -1.23297200  7.23308300  -0.19606600
104
6c-3
Pd   -0.76861600  0.09408300  0.17742200
C    -2.14018600  1.41222700  2.60281400
O    -2.12088500  1.36598700  1.34602000
C    -2.99912300  2.50011000  3.25058800
H    -2.38946500  2.96088900  4.03591500
O    -1.52417500  0.63940500  3.40637200
Pd   0.42293000  -0.02178700  2.89897500
C    0.72776600  2.46981000  1.14749200
O    0.53698500  1.74706300  0.11997600
C    0.90182600  3.98694400  0.92285400
H    1.97386400  4.18963700  1.01355900
O    0.81442900  2.08024500  2.34166000
C    0.45363500  -1.14228000  -0.74799800
C    1.66468300  -0.80295700  -1.35632600
C    0.06135800  -2.49341100  -0.67852300
C    2.50365400  -1.80307400  -1.85814900
H    1.95984100  0.23981000  -1.41561900
C    0.90844500  -3.48912100  -1.18426500
C    2.13184300  -3.14368100  -1.76670400
H    3.45220700  -1.53857800  -2.31566500
H    2.78287600  -3.92183600  -2.14596000
C    0.10322600  -1.93156100  3.24799200
C    -1.05279900  -2.47869300  3.81041700
C    1.13000700  -2.78059900  2.79103600
C    -1.20717300  -3.86650300  3.88621500
H    -1.83727900  -1.81863200  4.16666900
C    0.96664900  -4.17065900  2.87307200
C    -0.20399100  -4.71180200  3.41329900
H    -2.11266300  -4.29096800  4.30909600
H    -0.32272300  -5.78725900  3.46278400
N    -2.08779600  -1.52816200  -0.06570200
C    -1.24863600  -2.76406500  0.01166300
N    2.40444000  -0.70507000  2.70314000
C    2.32481600  -2.10273700  2.17540200
H    -1.80223500  -3.60793400  -0.41314000
H    -1.07637000  -2.97333500  1.06926300
C    -2.72158400  -1.42443400  -1.40645900
H    -3.43072400  -2.25043400  -1.54651100
H    -3.25068700  -0.47391800  -1.47935400
H    -1.95245200  -1.47010600  -2.17626600
C    -3.13999900  -1.55623700  0.97267600
H    -3.76276800  -0.67051400  0.86421300
H    -3.75702500  -2.45641700  0.85965900
H    -2.67187800  -1.54920700  1.95468500
H    3.26997300  -2.62038200  2.37018700
H    2.19758200  -2.03451000  1.09363600
C    3.02693400  -0.70755300  4.05314200
H    2.98941000  0.30002400  4.46800200
H    2.47761300  -1.38670600  4.70379000
H    4.07220100  -1.03469000  3.97865900
C    3.20513900  0.14335000  1.79293900
H    2.71232000  0.18968800  0.82432300
H    3.26789800  1.14664200  2.21278800
H    4.21329600  -0.27479800  1.68098600
N    -3.30426500  3.51750400  2.25444700
C    -3.69378900  4.76444400  2.61584800
H    -2.93269700  3.36314900  1.32136100
O    -3.90642100  5.08502300  3.79179600
C    -3.89419000  5.73625500  1.46689500
H    -3.35997000  5.42947200  0.56647300
H    -4.96450700  5.80110700  1.24270500
H    -3.56078400  6.72809400  1.77878200
N    0.53813700  4.38724700  -0.42974300
C    -0.71340400  4.27295400  -0.94327800
H    1.29426500  4.49411800  -1.08885500
O    -1.70231400  3.99962500  -0.25769400
C    -0.82599900  4.49987500  -2.43827900
H    0.02002000  5.05123500  -2.85528100
H    -0.88427900  3.52516600  -2.93436300
H    -1.75146000  5.03916800  -2.64733200
C    0.48724200  -4.93033400  -1.14330600
C    2.06749200  -5.08685800  2.42095300
F    -0.54012700  -5.17148700  -2.00223500
F    1.48219800  -5.77598100  -1.47531000
F    0.03835900  -5.30729600  0.08274900
F    2.53778200  -4.76548700  1.18671500
F    1.68821300  -6.37871000  2.37341500
F    3.14163000  -5.02031800  3.25351700
C    0.16659400  4.77157400  2.02904400
C    0.12294500  6.29353200  1.83942100
H    -0.48240600  6.50294200  0.94801300
C    1.51345100  6.90329700  1.62744400
H    1.98321500  6.53755700  0.70924000
H    1.45422500  7.99445200  1.55546300
H    2.17590400  6.66079600  2.46768400
C    -4.24690700  1.90328400  3.94131700
C    -5.05798900  0.86695200  3.14782800
H    -4.39611200  0.01344400  2.94847500
C    -6.21717500  0.35443500  4.01237400
H    -6.91671800  1.16683600  4.24327600
H    -6.77758800  -0.43121500  3.49446800
H    -5.85693100  -0.05606100  4.96182900
H    -0.85378000  4.39484700  2.10556800
H    -3.90448200  1.43416300  4.87043400
H    -4.88374900  2.74604800  4.22831500
C    -5.57818200  1.39087200  1.80304800
H    -6.19551000  2.28502400  1.94732100
H    -4.76129600  1.65535400  1.12909500
H    -6.19725200  0.63181100  1.31118800
H    0.66844600  4.53306100  2.97190000
C    -0.56956400  6.93420100  3.05056500
H    0.04302700  6.81028200  3.95201700
H    -0.71995700  8.00810300  2.89643600
H    -1.54376200  6.47812100  3.25142300
104
6c-4
Pd   -0.88385000  0.42035700  0.11007700
C    -2.37511000  1.42421900  2.55368100
O    -2.28162500  1.60962100  1.31135200
C    -3.51464400  2.18114000  3.25459500
H    -4.38708100  2.09223700  2.60380200
O    -1.62721900  0.71852700  3.29538900
Pd   0.29242700  0.04576800  2.80072000
C    0.89507900  2.57136400  1.23869000
O    0.47717800  2.00660900  0.18224600
C    1.44063100  3.99820700  1.07350500
H    2.28820800  4.08919000  1.75606500
O    0.87845400  2.12418800  2.41607600
C    0.32610600  -0.78732500  -0.87333800
C    1.57735300  -0.45403300  -1.39979100
C    -0.12877800  -2.11912700  -0.93904100
C    2.38757300  -1.44535100  -1.96311600
H    1.93315400  0.56930000  -1.33589000
C    0.69205600  -3.10557900  -1.50381600
C    1.95079600  -2.76867200  -2.01117800
H    3.36671200  -1.18800700  -2.35580400
H    2.58015700  -3.54045700  -2.43734200
C    -0.15280000  -1.86519700  2.99647300
C    -1.35944500  -2.38606200  3.47270100
C    0.84123200  -2.73592800  2.50804900
C    -1.58948700  -3.76533600  3.43842100
H    -2.13168300  -1.71433500  3.83362800
C    0.60071200  -4.11684800  2.47867400
C    -0.61597200  -4.62985500  2.93914900
H    -2.53433300  -4.16673200  3.79245500
H    -0.79454500  -5.69761600  2.90258000
N    -2.26065000  -1.12315800  -0.29880700
C    -1.47084600  -2.39238300  -0.31281200
N    2.23934200  -0.74166000  2.61599600
C    2.08972900  -2.08404400  1.97590000
H    -2.04286900  -3.17304500  -0.82562100
H    -1.33929200  -2.70065700  0.72562700
C    -2.84455100  -0.87504100  -1.64251200
H    -3.57634200  -1.65844100  -1.87917700
H    -3.34008100  0.09630300  -1.64480800
H    -2.05198200  -0.87860400  -2.38974100
C    -3.34850400  -1.20548000  0.70134000
H    -3.92569000  -0.28348900  0.67590500
H    -4.00089200  -2.05756100  0.47258600
H    -2.92487200  -1.32281400  1.69471900
H    2.99747600  -2.67273300  2.14547900
H    1.99221600  -1.92034900  0.90131600
C    2.80948600  -0.89131700  3.97979600
H    2.82339000  0.08212200  4.47097000
H    2.19443500  -1.57991700  4.55782700
H    3.83344200  -1.28146100  3.91275800
C    3.12756800  0.11945800  1.80368400
H    2.68302600  0.28013900  0.82592300
H    3.23905600  1.08307600  2.29604600
H    4.10984600  -0.35676600  1.69229000
N    -3.84494400  1.60718900  4.54537900
C    -4.26174700  0.31253100  4.63160600
H    -3.40535300  2.01267800  5.35990800
O    -4.58478100  -0.33829500  3.63583500
C    -4.28510600  -0.27709200  6.02719100
H    -4.38765700  0.48204800  6.80642600
H    -5.10462500  -0.99339200  6.10123900
H    -3.34632400  -0.81698100  6.19391000
N    1.90216600  4.25621100  -0.27771100
C    2.87857000  3.48102900  -0.82702600
H    1.26568000  4.72681800  -0.90554900
O    3.54463600  2.69384400  -0.15164400
C    3.07789100  3.63855500  -2.32086900
H    2.74638000  4.61156200  -2.69156400
H    4.13232100  3.49379900  -2.56074100
H    2.50283100  2.86036400  -2.83494200
C    0.20736400  -4.52347500  -1.60186400
C    1.66501200  -5.05621800  1.98894100
F    -0.80346700  -4.64186800  -2.50563100
F    1.17339800  -5.38330900  -1.98136900
F    -0.29467600  -4.98548400  -0.42648400
F    2.18946600  -4.67310500  0.79506600
F    1.22056300  -6.31935300  1.83558700
F    2.71602000  -5.10987400  2.85237600
C    0.33155200  4.98428100  1.47136100
C    0.71883300  6.47190200  1.43160800
H    1.00687100  6.72762600  0.40281100
C    1.90965300  6.78227100  2.34550400
H    2.81314500  6.25022600  2.03317000
H    2.13611100  7.85330100  2.33556200
H    1.68901400  6.49589600  3.38092300
C    -3.10904200  3.65594900  3.39630900
C    -4.17804300  4.58100700  4.00101100
H    -4.41929800  4.21767500  5.00915600
C    -3.61005700  5.99991800  4.13162000
H    -3.36176200  6.41004100  3.14563700
H    -4.33406700  6.67317700  4.60176400
H    -2.69627300  6.00975800  4.73571900
H    -0.53322200  4.81415800  0.81577000
H    -2.19558000  3.70727800  4.00444900
H    -2.83812700  4.01740100  2.39848700
C    -5.47088000  4.58245800  3.17736100
H    -5.27152200  4.89010500  2.14367100
H    -5.93960500  3.59431300  3.15106800
H    -6.19867900  5.28233400  3.60039700
H    0.00921200  4.72106200  2.48474200
C    -0.49939800  7.32478500  1.80779700
H    -0.82011900  7.10981300  2.83381400
H    -0.26801600  8.39298100  1.74559900
H    -1.34755000  7.12265000  1.14461700
27
NHAc-Ile-CO2H
C    -2.52483600  1.80723500  2.32597400
O    -2.60886800  1.30627100  1.22205500
C    -3.70499800  2.41556200  3.06835100
H    -3.34304100  3.12848800  3.80958000
O    -1.38381900  1.85612600  3.03367100
N    -4.49606100  3.16038700  2.10623100
C    -4.79650900  4.47923900  2.25651100
H    -4.71067100  2.69316200  1.23661500
O    -4.47289300  5.12970500  3.25175800
C    -5.58283700  5.10008700  1.11852400
H    -5.75078500  4.41954200  0.28128600
H    -6.54975200  5.43539600  1.50361200
H    -5.04654600  5.98308800  0.76243900
C    -4.52762300  1.29157200  3.75952600
H    -4.85660700  0.61706200  2.95726900
H    -0.69475700  1.40868900  2.51051400
C    -3.66245400  0.48201600  4.73482600
H    -4.27899800  -0.25434400  5.25868800
H    -2.86331900  -0.05873900  4.22108000
H    -3.19438800  1.12509500  5.48600900
C    -5.79532000  1.85025800  4.43353800
H    -6.41513600  2.33246700  3.67010800
H    -6.37152300  0.99186800  4.80016200
C    -5.55423700  2.83365600  5.58325000
H    -5.05447000  3.73986200  5.23065700
H    -6.50824900  3.13454000  6.02768600
H    -4.94833000  2.39008700  6.37956100
26
NHAc-Ile-CO2
C    -2.52636400  1.77007100  2.23723600
O    -2.80476800  1.53814400  1.02507200
C    -3.68194900  2.42274700  3.06959400
H    -3.26276800  3.11999900  3.79901900
O    -1.46287600  1.51332200  2.84967200
N    -4.50555300  3.17012300  2.12574000
C    -4.93165700  4.43825900  2.29473900
H    -4.39490300  2.78557000  1.18920700
O    -4.85280200  5.06543500  3.36019700
C    -5.54911100  5.08218500  1.06153700
H    -5.63503000  4.39947600  0.21319300
H    -6.54215900  5.46052300  1.31834500
H    -4.93851600  5.94078400  0.76590800
C    -4.50608700  1.32506100  3.79585500
H    -4.83645300  0.63522500  3.00504700
C    -3.64359900  0.52736100  4.78243500
H    -4.24262400  -0.24878500  5.27273500
H    -2.79638400  0.06254700  4.27745700
H    -3.23340200  1.17556500  5.56399500
C    -5.78391500  1.86510400  4.46900300
H    -6.38645200  2.38039900  3.71285100
H    -6.37759400  1.00102300  4.79807500
C    -5.56138700  2.80690600  5.65650900
H    -5.02469200  3.70354400  5.33819200
H    -6.52241900  3.12557700  6.07563300
H    -4.99880800  2.32352300  6.46172200
52
6d-M
Pd   -1.13651200  -0.07327700  0.42406800
C    -0.96885300  1.97262900  1.98346900
O    -1.59829300  1.01317600  2.50533800
C    -0.68130500  3.22423400  2.80004400
H    -0.52023800  4.06492300  2.12428200
O    -0.51828300  1.90208400  0.78442700
C    -0.47254200  -0.31421800  -1.40261300
C    -0.05242800  0.74119600  -2.21263900
C    -0.47296800  -1.63189600  -1.88475900
C    0.37156500  0.48128600  -3.51877300
H    -0.05187600  1.75461300  -1.82395300
C    -0.04604100  -1.87943300  -3.19776600
C    0.37372800  -0.82359600  -4.01157900
H    0.70109900  1.29695300  -4.15484600
N    -1.81350300  -2.05025300  0.10391700
C    -0.89663000  -2.68502400  -0.89717300
H    -1.39226400  -3.54721300  -1.35395000
H    -0.02342200  -3.05358800  -0.35161800
C    -3.19049200  -1.97676500  -0.45202100
H    -3.59174800  -2.98855200  -0.59120200
H    -3.82813800  -1.42338600  0.23804000
H    -3.16330500  -1.46002300  -1.41082800
C    -1.82402700  -2.82736700  1.36432700
H    -2.50086900  -2.34668600  2.07237300
H    -2.16554600  -3.85302700  1.17695000
H    -0.81778100  -2.84714800  1.78407100
N    -1.85695400  3.52602600  3.59979500
H    -2.29783600  2.73844000  4.05377500
C    0.58076800  2.99545400  3.68037400
H    0.34909100  2.13576500  4.32426300
C    1.80034000  2.62917900  2.82363300
H    2.68700900  2.52468000  3.45677600
H    1.65325800  1.68641700  2.29050300
H    2.01021400  3.39893400  2.07461300
C    0.85960800  4.19371600  4.60815000
H    -0.01348500  4.34955100  5.25107100
H    1.68373000  3.90538800  5.27282700
C    1.20691100  5.50919300  3.90337300
H    0.36888100  5.86326900  3.29713500
H    1.43258900  6.28522200  4.64215500
H    2.08539300  5.40631400  3.25848900
C    -2.48319700  4.73210700  3.58391700
O    -2.06084000  5.70200400  2.94996100
C    -3.74468000  4.81776900  4.42325600
H    -3.60369700  5.58256300  5.19205600
H    -4.57094900  5.14212900  3.78521200
H    -4.01235800  3.87485800  4.90525900
H    0.70095500  -1.02664600  -5.02403100
C    -0.05156300  -3.28227200  -3.73232900
F    0.49324000  -3.37649300  -4.96142500
F    0.63552100  -4.13168900  -2.92526000
F    -1.31197900  -3.78531000  -3.81956700
104
6d-1
Pd   -1.05647000  0.32383300  -0.13702500
C    -2.51358900  1.55447700  2.24416200
O    -2.40352600  1.64478500  0.99858000
C    -3.56953900  2.42308200  2.95712500
H    -2.98224500  3.27116100  3.33082100
O    -1.79137700  0.86064900  3.03338300
Pd   0.16412000  0.26139800  2.54179100
C    0.67554100  2.62712900  0.67845700
O    0.27898100  1.94365000  -0.31968700
C    1.33131300  3.98921200  0.34077000
H    0.56041200  4.57763900  -0.16785300
O    0.57745100  2.31454700  1.88985300
C    0.13931000  -0.95080600  -1.05557800
C    1.33106100  -0.63430500  -1.71354700
C    -0.24271300  -2.29994000  -0.92285500
C    2.15939400  -1.65028800  -2.20025400
H    1.62365000  0.40449100  -1.82152100
C    0.59532400  -3.31318700  -1.40993300
C    1.79918700  -2.98777700  -2.04227500
H    3.09243400  -1.39986200  -2.69607600
H    2.44367500  -3.77806400  -2.40755400
C    -0.13714300  -1.62361200  3.02993000
C    -1.26761800  -2.13414700  3.67341400
C    0.87392300  -2.49959400  2.59123400
C    -1.41593100  -3.51453800  3.84052200
H    -2.03881600  -1.45301600  4.01914600
C    0.71553900  -3.88232200  2.76069900
C    -0.43254300  -4.38862000  3.37800900
H    -2.30285100  -3.91138800  4.32532400
H    -0.54874600  -5.45910100  3.49612400
N    -2.37296500  -1.32388500  -0.24355900
C    -1.52546800  -2.55334300  -0.18061300
N    2.14641200  -0.43284200  2.33278500
C    2.04541300  -1.85982500  1.89751500
H    -2.09375600  -3.40590300  -0.56779000
H    -1.31258700  -2.74633600  0.87298400
C    -3.08085600  -1.25498800  -1.54777500
H    -3.78435000  -2.09355500  -1.63250100
H    -3.62996700  -0.31487400  -1.60504600
H    -2.35600500  -1.30404900  -2.35958500
C    -3.36693300  -1.35090500  0.85260100
H    -4.00530500  -0.47117300  0.79590500
H    -3.97726000  -2.26022600  0.77274200
H    -2.83611800  -1.35385400  1.80163700
H    2.99736200  -2.36664900  2.08923900
H    1.88056700  -1.85578500  0.81848800
C    2.80193900  -0.34791300  3.66381400
H    2.80150000  0.69102900  3.99415200
H    2.25526100  -0.96029000  4.37991400
H    3.83738700  -0.70523700  3.58958200
C    2.94651300  0.33435800  1.35033900
H    2.43643600  0.31924800  0.38956300
H    3.05832300  1.36173500  1.69451000
H    3.93596000  -0.12928900  1.24355000
N    -4.52845600  3.02595400  2.03804700
C    -5.29401900  2.37353200  1.12413100
H    -4.49136100  4.03013800  1.95701500
O    -5.39316700  1.14779200  1.05955300
C    -6.02952600  3.27725400  0.14949200
H    -6.17282100  4.29326700  0.52562200
H    -5.45455200  3.33151000  -0.78114000
H    -6.99985100  2.83408000  -0.07968000
N    1.63850200  4.71764200  1.56687400
C    2.54887600  4.29938000  2.48882200
H    0.90096300  5.31459400  1.91165500
O    3.41020400  3.44897200  2.25384200
C    2.44053000  4.96819500  3.84590800
H    1.99924100  5.96676000  3.79477800
H    1.80979600  4.34610700  4.49064900
H    3.43256900  5.02868700  4.29522300
C    0.18522000  -4.75346800  -1.29317700
C    1.79896800  -4.82426000  2.31996700
F    -0.85417300  -5.04347800  -2.12223800
F    1.18156500  -5.60712300  -1.60186500
F    -0.23996800  -5.07601600  -0.04340100
F    2.22862000  -4.57061000  1.05591500
F    1.41531900  -6.11593500  2.35348500
F    2.90089000  -4.71920000  3.11168900
C    2.53666500  3.85881800  -0.64144200
C    3.45136600  5.10057700  -0.60536300
H    3.90878000  5.17692000  0.38379900
H    4.27312100  4.91353000  -1.30850700
C    2.78033100  6.43029500  -0.96342700
H    1.98132100  6.67665500  -0.25746900
H    3.50910400  7.24665400  -0.93119200
H    2.34953100  6.41609800  -1.96936400
C    -4.17546600  1.75980300  4.22110000
C    -4.85518900  0.40214000  3.97304400
H    -5.79864500  0.55250500  3.44070400
H    -4.22559000  -0.19054000  3.30571900
C    -5.08886100  -0.39327900  5.26096400
H    -5.77031300  0.11991200  5.94701400
H    -5.52394000  -1.37349000  5.04018200
H    -4.14544200  -0.56003100  5.79484000
C    2.05871600  3.57834000  -2.07366000
H    1.42755100  4.39196600  -2.44788900
H    2.92056900  3.49051300  -2.74357500
H    1.47576300  2.66016300  -2.12614700
H    3.14343000  3.01257600  -0.30527400
H    -3.31045300  1.57170800  4.86740500
C    -5.10225700  2.75256800  4.93237500
H    -5.97932700  2.97510000  4.31600200
H    -5.45259600  2.35174800  5.88702200
H    -4.58892800  3.69836200  5.13921700
104
6d-2
Pd   -0.94756000  0.34128100  0.02947600
C    -2.45734300  1.54507900  2.42567700
O    -2.39826500  1.56398000  1.16634600
C    -3.47677000  2.46676300  3.10922700
H    -2.89802000  3.20016200  3.68080500
O    -1.75472200  0.84136500  3.21631300
Pd   0.20541800  0.21323400  2.75803600
C    0.73969900  2.63984600  0.99704200
O    0.35676800  1.97985600  -0.02240700
C    1.33225500  4.02281700  0.69113800
H    1.89269700  4.32790400  1.57471400
O    0.67798500  2.29240600  2.20326300
C    0.33491400  -0.86281800  -0.85677700
C    1.55887600  -0.48953100  -1.41729000
C    -0.02824200  -2.22266900  -0.80920300
C    2.44017400  -1.46629700  -1.89140400
H    1.82889300  0.56093700  -1.45726900
C    0.86173000  -3.19472500  -1.28728400
C    2.09786200  -2.81620000  -1.82036000
H    3.39912200  -1.17643900  -2.31028200
H    2.78154400  -3.57620500  -2.17841600
C    -0.12584200  -1.69549500  3.11132900
C    -1.30163700  -2.23889000  3.63561600
C    0.91595000  -2.54831500  2.69786800
C    -1.46090600  -3.62621800  3.71214700
H    -2.09644400  -1.57602500  3.96307100
C    0.74754300  -3.93771400  2.77959000
C    -0.44293400  -4.47512600  3.27891800
H    -2.38140500  -4.04754200  4.10483000
H    -0.56507900  -5.55024700  3.32851300
N    -2.22232400  -1.31408600  -0.27158900
C    -1.35703600  -2.53010900  -0.17253200
N    2.19461000  -0.47230900  2.63654800
C    2.13415200  -1.87582100  2.12492200
H    -1.87315500  -3.38307100  -0.62567900
H    -1.22081400  -2.74576900  0.88899400
C    -2.80354100  -1.21357700  -1.63608700
H    -3.48458300  -2.05597600  -1.81296100
H    -3.35409300  -0.27634100  -1.72323300
H    -2.00247500  -1.23136900  -2.37379800
C    -3.31325400  -1.38058400  0.72237100
H    -3.93605700  -0.49335400  0.61975100
H    -3.92043400  -2.27950600  0.55857000
H    -2.88175700  -1.40545400  1.72090400
H    3.07058100  -2.39108300  2.36403500
H    2.05285100  -1.82186200  1.03780900
C    2.75741800  -0.45639900  4.01238200
H    2.71166200  0.55942700  4.40568800
H    2.17574400  -1.11939400  4.65155600
H    3.80240600  -0.79149700  3.98845100
C    3.04453700  0.35553400  1.75230400
H    2.60414300  0.37708500  0.75806900
H    3.10133400  1.37099400  2.13598400
H    4.05291000  -0.07370800  1.69773400
N    -4.21871500  3.21261200  2.10673500
C    -4.29826300  4.57321200  2.13744000
H    -4.31151900  2.75754000  1.20919400
O    -3.94758500  5.24249300  3.11001000
C    -4.83510400  5.21116600  0.86993100
H    -5.45572500  4.52935400  0.28330800
H    -5.41238000  6.09937700  1.13105700
H    -3.98938000  5.52768800  0.24979100
N    2.26979500  3.94396200  -0.41790900
C    3.53923000  3.48247100  -0.25324500
H    1.88202100  3.95795200  -1.35059400
O    4.02252900  3.25292900  0.85785500
C    4.32300400  3.25790500  -1.53201600
H    3.87965600  3.75023500  -2.40051000
H    5.34443400  3.61670000  -1.39133500
H    4.37240700  2.18161600  -1.72796700
C    0.47167800  -4.64530500  -1.27667000
C    1.86406500  -4.85716600  2.37467900
F    -0.50444600  -4.90206300  -2.18935100
F    1.50106500  -5.46598700  -1.56249700
F    -0.03184600  -5.04162700  -0.07846300
F    2.39414600  -4.53222100  1.16599100
F    1.48051700  -6.14688100  2.30233800
F    2.89766400  -4.80084300  3.25744200
C    0.21377800  5.04083800  0.37768900
C    0.78104200  6.46071000  0.17754700
H    1.50350300  6.44334900  -0.64615200
H    -0.04561100  7.10337800  -0.14938900
C    1.44307100  7.07787100  1.41323900
H    2.31686200  6.50262600  1.73565400
H    1.78448800  8.09466900  1.19586000
H    0.75013800  7.13503000  2.25817100
C    -4.38417300  1.69882000  4.10169400
C    -5.18356800  0.59749900  3.38693400
H    -5.83933200  1.06137600  2.63845500
H    -4.48358900  -0.04010400  2.83679200
C    -6.00959800  -0.28877700  4.32236700
H    -6.80619400  0.27197100  4.81977300
H    -6.47956400  -1.10810200  3.76903500
H    -5.37683400  -0.73073500  5.10071100
C    -0.89648000  4.99668900  1.43676800
H    -0.49804400  5.09521900  2.45056500
H    -1.60724400  5.81281600  1.27896700
H    -1.45125700  4.05728600  1.38753200
H    -0.23150500  4.72897100  -0.57816700
H    -3.70197500  1.21666000  4.81170200
C    -5.28197800  2.67713800  4.86601500
H    -6.01658400  3.13267200  4.19375900
H    -5.82524000  2.16992600  5.66768100
H    -4.69359500  3.48513100  5.30910000
104
6d-3
Pd   -0.68981400  0.31946500  0.00543400
C    -2.19719800  1.58769400  2.34801300
O    -2.06799800  1.64050400  1.10027000
C    -3.15919200  2.59082100  3.01596600
H    -2.50464600  3.34874900  3.45933100
O    -1.59628500  0.81003900  3.15705700
Pd   0.32654600  0.04695600  2.78066200
C    0.97834600  2.52463500  1.14132400
O    0.75147800  1.84342100  0.08768200
C    1.35324100  3.99571600  0.87569100
H    2.11148300  3.99028000  0.08872400
O    0.89440000  2.12172000  2.33033500
C    0.49382800  -0.98092400  -0.88218000
C    1.76232500  -0.71840400  -1.40555800
C    -0.00659300  -2.29730800  -0.89101100
C    2.55056200  -1.76498800  -1.89475100
H    2.13868000  0.29952500  -1.41023300
C    0.79128200  -3.34043300  -1.38169000
C    2.07204600  -3.07459200  -1.87536100
H    3.54262500  -1.56119800  -2.28621800
H    2.68376600  -3.88918100  -2.24350600
C    -0.16850100  -1.84059600  3.04827300
C    -1.39719700  -2.30610200  3.52411300
C    0.81200000  -2.75935700  2.62649500
C    -1.66832300  -3.67789000  3.54462500
H    -2.14594500  -1.59434100  3.85767300
C    0.53178800  -4.13287300  2.65214000
C    -0.71024600  -4.59012800  3.10354900
H    -2.62942100  -4.03743900  3.89977000
H    -0.91890600  -5.65297200  3.10978700
N    -2.11571000  -1.18921600  -0.37845400
C    -1.37720600  -2.48807800  -0.29846400
N    2.25924300  -0.79708800  2.68683000
C    2.09452700  -2.16641000  2.10765100
H    -1.96156700  -3.27135200  -0.79276000
H    -1.29441500  -2.74795500  0.75844300
C    -2.64945900  -0.99054500  -1.75099500
H    -3.40572500  -1.75546000  -1.97022000
H    -3.10193700  -0.00088200  -1.82031000
H    -1.83527000  -1.06572100  -2.47044900
C    -3.23182200  -1.17746400  0.59051400
H    -3.76388800  -0.23120000  0.50320500
H    -3.91876800  -2.00802900  0.38544600
H    -2.82814500  -1.27369700  1.59640200
H    2.97931900  -2.76843000  2.33950600
H    2.04131900  -2.05438800  1.02319700
C    2.78883300  -0.89059000  4.07269400
H    2.81087100  0.10584300  4.51491900
H    2.14032300  -1.53464300  4.66519700
H    3.80419000  -1.30746100  4.05506800
C    3.19209300  -0.00402000  1.85640800
H    2.76501600  0.12637300  0.86465100
H    3.33554700  0.97169000  2.31783800
H    4.15779200  -0.51936900  1.78246800
N    -3.97577200  3.28262300  2.03898500
C    -3.52358600  4.34983000  1.33986100
H    -4.80496300  2.81613700  1.70204600
O    -2.44200300  4.90011800  1.58914300
C    -4.43249200  4.84195500  0.23372100
H    -5.44817000  4.44677400  0.30694100
H    -4.46373300  5.93293600  0.25743700
H    -4.00816800  4.54087700  -0.72892800
N    0.18671600  4.63136800  0.28080500
C    0.15540100  4.99565500  -1.02625100
H    -0.67249600  4.69112700  0.82525600
O    1.12343600  4.88805300  -1.78697000
C    -1.17198600  5.55856200  -1.49893300
H    -1.81347500  5.85507700  -0.66828800
H    -0.98245100  6.41161300  -2.15374000
H    -1.69006700  4.79474600  -2.08890500
C    0.25660400  -4.74320100  -1.42001200
C    1.58142500  -5.12393300  2.23711300
F    -0.73246900  -4.87262100  -2.34581100
F    1.19964100  -5.65607500  -1.72418600
F    -0.29550000  -5.12252500  -0.23725200
F    2.15663700  -4.80610300  1.04772600
F    1.10151300  -6.37751600  2.12003400
F    2.60062000  -5.17293200  3.13752700
C    1.87881600  4.75417100  2.10965800
C    2.01358200  6.26618500  1.83873100
H    1.02371400  6.67225200  1.60519300
H    2.33135000  6.74274100  2.77485700
C    2.98817000  6.64849400  0.71823000
H    2.67643700  6.23453600  -0.24501300
H    3.03832300  7.73714800  0.61143300
H    4.00303100  6.29354900  0.92559100
C    -4.00490900  1.95061000  4.13582700
C    -4.91680700  0.83101500  3.59994100
H    -5.73635500  1.26459100  3.00970200
H    -4.33919300  0.19854400  2.91686300
C    -5.50746500  -0.05601500  4.69925700
H    -6.14791600  0.51117200  5.38123000
H    -6.11247400  -0.86057300  4.27000600
H    -4.71038800  -0.51572100  5.29419900
C    3.20139900  4.14352400  2.59523700
H    3.94759200  4.11271100  1.79381800
H    3.61935300  4.73612200  3.41558700
H    3.04727700  3.12570100  2.95692500
H    1.13828500  4.62929100  2.90976200
H    -3.27818800  1.48627700  4.81001500
C    -4.78019300  3.02421200  4.90705300
H    -5.51274900  3.51962800  4.26158900
H    -5.31561800  2.59261200  5.75670800
H    -4.10323900  3.79214500  5.29507700
104
6d-4
Pd   -1.05118000  0.52178200  0.08321100
C    -2.54000300  1.63546600  2.48553200
O    -2.50636400  1.70065000  1.23051800
C    -3.74051700  2.26805500  3.19827000
H    -4.62523300  2.15875500  2.56761700
O    -1.67660800  1.10532300  3.25725000
Pd   0.27209200  0.50738400  2.74825500
C    0.80193900  2.79763500  0.83312500
O    0.23211100  2.17116900  -0.11619200
C    1.65122600  4.00075400  0.39912400
H    2.41427600  4.14618400  1.16296500
O    0.76141900  2.53411000  2.06236700
C    0.20879300  -0.70279400  -0.81122600
C    1.39631100  -0.34004100  -1.45156700
C    -0.12856100  -2.06446600  -0.68341100
C    2.26750200  -1.32459200  -1.92797700
H    1.64673500  0.71080600  -1.55466500
C    0.74998100  -3.04512500  -1.16571500
C    1.95057500  -2.67445600  -1.77987600
H    3.19792500  -1.04074100  -2.41070900
H    2.62583800  -3.44052900  -2.14097000
C    -0.04263100  -1.38212400  3.21539000
C    -1.18609800  -1.89846900  3.83009100
C    0.97817200  -2.25473800  2.79120000
C    -1.33566100  -3.28018900  3.98679000
H    -1.96681200  -1.22155500  4.16276400
C    0.82036100  -3.63811700  2.95404100
C    -0.33941800  -4.14974700  3.54437700
H    -2.23256600  -3.68132600  4.44896700
H    -0.45478700  -5.22083900  3.65701700
N    -2.30902600  -1.17104500  -0.05833600
C    -1.41416900  -2.36504300  0.04036100
N    2.25860800  -0.19040100  2.57032300
C    2.16162000  -1.61263000  2.11971300
H    -1.93780400  -3.24552100  -0.34634500
H    -1.21306000  -2.53319700  1.10012800
C    -2.96747800  -1.13916500  -1.39090200
H    -3.64294100  -1.99840100  -1.49184700
H    -3.53833500  -0.21517400  -1.48671500
H    -2.20928200  -1.17809100  -2.17176900
C    -3.34604300  -1.22544100  0.99561200
H    -4.00630800  -0.36618700  0.88821800
H    -3.92702200  -2.15102900  0.90059800
H    -2.86600100  -1.19419100  1.97151700
H    3.10913200  -2.12338900  2.32101900
H    2.01154000  -1.59939500  1.03864900
C    2.88040200  -0.12585700  3.91943700
H    2.86355400  0.90582500  4.27177700
H    2.31896400  -0.75382200  4.60986700
H    3.91917600  -0.47616600  3.86504100
C    3.08883800  0.58101900  1.61820600
H    2.61638100  0.56397500  0.63848500
H    3.18059400  1.60933200  1.95865900
H    4.08696400  0.13181800  1.54658100
N    -3.99419700  1.52432700  4.41974400
C    -5.22209100  1.05121500  4.75674500
H    -3.17762300  1.22594500  4.93363700
O    -6.23785000  1.29304100  4.10089400
C    -5.26601400  0.20999400  6.01950500
H    -4.28051900  0.02438300  6.45293600
H    -5.88869600  0.71841200  6.76115200
H    -5.74408800  -0.74584800  5.79018300
N    2.35407500  3.67868600  -0.83224700
C    3.64093200  3.23580400  -0.83713700
H    1.78558900  3.51935300  -1.65175600
O    4.35080100  3.23034800  0.17217000
C    4.15497000  2.74320100  -2.17622400
H    3.47299600  2.94750200  -3.00459900
H    5.12148600  3.20982400  -2.37947600
H    4.31879000  1.66298600  -2.11097300
C    0.38378800  -4.49945100  -1.07342700
C    1.91867800  -4.57619600  2.54089300
F    -0.62672600  -4.81064300  -1.92957500
F    1.41316500  -5.31712100  -1.36838600
F    -0.06016800  -4.84942000  0.16235300
F    2.38560700  -4.31528100  1.29160300
F    1.53647200  -5.86812500  2.55704400
F    2.99512500  -4.47158600  3.36617500
C    0.79580100  5.28030400  0.25774600
C    1.62804600  6.44985000  -0.30783700
H    1.92556300  6.20844000  -1.33376900
H    0.97011000  7.32513100  -0.37325100
C    2.87995400  6.80800700  0.50033600
H    3.59859700  5.98301700  0.51763800
H    3.38314800  7.67389100  0.05872700
H    2.63735200  7.06305900  1.53669400
C    -3.48538500  3.78541600  3.44498100
C    -4.55718300  4.36803200  4.38235900
H    -5.54161400  4.25368900  3.91065500
H    -4.58358800  3.76867200  5.29745600
C    -4.32099600  5.83366200  4.75692400
H    -4.41210200  6.50076200  3.89475500
H    -5.04883100  6.16309900  5.50523600
H    -3.32000600  5.97370300  5.18160500
C    0.12815400  5.63824700  1.59224800
H    0.87349200  5.84928000  2.36563800
H    -0.49820800  6.52770200  1.47458200
H    -0.50261300  4.82656700  1.95944000
H    0.00137000  5.05953100  -0.46925800
H    -2.51098100  3.87275700  3.94857400
C    -3.42228500  4.54296900  2.11240600
H    -4.40135300  4.52188900  1.61880100
H    -3.14682200  5.58835600  2.26974500
H    -2.69508100  4.10164900  1.42929200
8
AcOH
C    -2.50368700  4.07905900  4.83920800
O    -1.45615800  4.50061100  5.28579400
C    -3.81777700  4.02661700  5.57061800
H    -4.17718600  2.99476500  5.61501200
H    -3.69402800  4.42159500  6.57764900
H    -4.56680200  4.61144700  5.02935800
O    -2.61294100  3.58986800  3.58309400
H    -1.73182400  3.65658800  3.17616100
7
AcO
C    -2.52104100  4.08006200  4.73731000
O    -1.70627900  4.98079200  5.07864700
C    -3.83484700  4.01696700  5.56629200
H    -4.43612500  3.13700400  5.32000700
H    -3.61120700  4.01382200  6.63936400
H    -4.43600600  4.91463900  5.37355800
O    -2.40125400  3.24640700  3.79971900
33
9-M
Pd   -1.46989800  -0.18865800  0.42880100
C    -1.51463100  1.76586200  2.06449200
O    -2.52686700  1.01258600  2.10843800
C    -1.38470700  2.96717500  2.96521900
H    -0.48230300  2.87053400  3.57591700
H    -1.27308700  3.87005500  2.35771300
O    -0.55769400  1.52114400  1.23644200
C    -0.17529100  -0.77738700  -0.92758900
C    0.88633300  0.00998500  -1.37509300
C    -0.39328400  -2.05250100  -1.47223600
C    1.73240200  -0.47499100  -2.37516300
H    1.04830100  0.99027200  -0.93733700
C    0.45930300  -2.52788200  -2.47941100
C    1.51955700  -1.73754100  -2.92902900
H    2.56148500  0.13213200  -2.72623900
N    -2.53375300  -1.86646800  -0.32237300
C    -1.52651500  -2.83561600  -0.86319300
H    -2.01293600  -3.52381800  -1.56213400
H    -1.15734000  -3.42521200  -0.01874500
C    -3.41503400  -1.39601100  -1.42038800
H    -4.01830700  -2.23068700  -1.80311200
H    -4.07369700  -0.61167400  -1.04504000
H    -2.79926600  -0.99332200  -2.22411500
C    -3.34744100  -2.48358900  0.74627900
H    -4.04287600  -1.73896000  1.13753700
H    -3.90999400  -3.34318100  0.35695000
H    -2.69215300  -2.81145500  1.55417300
H    2.17218400  -2.11519700  -3.70688600
C    0.22292300  -3.88410700  -3.07801700
F    -0.96982400  -3.94460900  -3.73009900
F    1.17333200  -4.24013600  -3.96252400
F    0.17652100  -4.85163800  -2.12566800
H    -2.26121500  3.05639000  3.60742000
66
9
Pd   -1.05888400  0.59225100  0.14995700
C    -2.27427600  1.97273700  2.58346700
O    -2.28821300  1.98359600  1.32254000
C    -3.33033500  2.78335000  3.31160400
H    -3.68429900  2.24016100  4.19042700
H    -2.87979500  3.71916400  3.65898500
O    -1.45207800  1.34616600  3.33240500
Pd   0.41344300  0.62337600  2.69316800
C    0.84609900  2.86586000  0.67817800
O    0.32604300  2.12776000  -0.22408700
C    1.42396600  4.18182200  0.19204500
H    1.87138200  4.05990800  -0.79627700
H    0.61038900  4.90989700  0.10318200
O    0.91774100  2.61289800  1.91166200
C    0.00101400  -0.78124500  -0.78953500
C    1.15322600  -0.55675300  -1.54736500
C    -0.44358600  -2.09982000  -0.57040700
C    1.88412000  -1.63610800  -2.05378100
H    1.48755200  0.46133800  -1.71954800
C    0.29679700  -3.17610900  -1.07945000
C    1.46342500  -2.94365100  -1.81445400
H    2.78758800  -1.45930600  -2.62966900
C    0.04779900  -1.23283800  3.25440500
C    -1.05961200  -1.67055100  3.98544900
C    0.98228800  -2.17212200  2.77568000
C    -1.26310300  -3.03658200  4.20543700
H    -1.77116500  -0.94206900  4.36120000
C    0.76999700  -3.53980600  2.99977200
C    -0.35634400  -3.97128800  3.70700500
H    -2.13301200  -3.37500300  4.76027700
N    -2.47150600  -0.98168200  0.18932900
C    -1.68085100  -2.24835600  0.27376100
N    2.34117200  -0.18783900  2.38134100
C    2.13656200  -1.61553900  1.98675100
H    -2.31331800  -3.09281700  -0.02087100
H    -1.40187800  -2.38652500  1.31993900
C    -3.23275800  -0.94236800  -1.08628300
H    -3.98343600  -1.74319000  -1.09589000
H    -3.73005300  0.02370600  -1.17731300
H    -2.54701900  -1.07528800  -1.92189700
C    -3.41448800  -0.89562100  1.32498200
H    -3.99845800  0.01887800  1.23030400
H    -4.08507200  -1.76405900  1.32131900
H    -2.85057200  -0.87045200  2.25497700
H    3.06994300  -2.17065500  2.12899700
H    1.89890900  -1.62640400  0.92177200
C    3.07814300  -0.11652200  3.67029800
H    3.13151000  0.92280900  3.99554900
H    2.55170400  -0.70337300  4.42167900
H    4.09386300  -0.51236100  3.54033100
C    3.11324300  0.52142100  1.33791600
H    2.54918100  0.51118200  0.40742800
H    3.27033800  1.55145300  1.65496300
H    4.08223500  0.02880100  1.18930900
H    -0.51510300  -5.03095400  3.86554900
H    2.03225000  -3.78280000  -2.19600600
C    -0.18070100  -4.58490700  -0.87233700
F    -0.51011200  -4.83861700  0.42149600
F    -1.30518800  -4.84009700  -1.59519700
F    0.73419800  -5.50644200  -1.23262900
C    1.77157400  -4.54731900  2.51233000
F    2.10542200  -4.35982000  1.20841500
F    2.93921400  -4.46458700  3.20661700
F    1.33678000  -5.81760300  2.62789700
H    -4.16402000  3.01885600  2.64933000
H    2.15970800  4.56651700  0.89930600
73
10
Pd   -1.00410200  0.56085500  0.11686000
C    -2.30856200  1.89494700  2.53854000
O    -2.25854500  1.94606200  1.27904400
C    -3.45847400  2.60836000  3.22489500
H    -4.27758000  1.89350900  3.36236200
H    -3.15910900  2.97218500  4.20906100
O    -1.51598900  1.25738500  3.30904900
Pd   0.37167700  0.54856900  2.71775500
C    0.89801400  2.79217500  0.73933300
O    0.40697800  2.09208500  -0.20406300
C    1.62907300  4.05552900  0.26443400
H    2.47108500  3.72977200  -0.35107300
H    0.95564600  4.63594000  -0.37003500
O    0.87415000  2.55221700  1.97040300
C    0.07042400  -0.81384500  -0.80420300
C    1.23925000  -0.59113300  -1.53631800
C    -0.38327400  -2.13127200  -0.59761000
C    1.97742000  -1.67200400  -2.02872600
H    1.58196500  0.42588800  -1.69805100
C    0.36445100  -3.20906300  -1.09260700
C    1.54751700  -2.97873800  -1.80143400
H    2.89408200  -1.49674600  -2.58374200
C    -0.00039900  -1.31019100  3.26075700
C    -1.12615600  -1.75193700  3.96055000
C    0.94838400  -2.24501500  2.80328200
C    -1.33296100  -3.11919600  4.16922900
H    -1.84896400  -1.02617800  4.31958400
C    0.73166300  -3.61404400  3.01464200
C    -0.41205800  -4.05026000  3.69029900
H    -2.21657800  -3.46131700  4.69959000
N    -2.42307900  -1.00831300  0.12048100
C    -1.63890900  -2.27821900  0.21864400
N    2.30867500  -0.25237500  2.43571100
C    2.11911900  -1.68292200  2.04461900
H    -2.26797400  -3.11910800  -0.09283500
H    -1.38338600  -2.42163800  1.27035300
C    -3.15658100  -0.96261600  -1.17123500
H    -3.91081400  -1.75963400  -1.19861200
H    -3.64723100  0.00602400  -1.27066700
H    -2.45373000  -1.09707500  -1.99219000
C    -3.39077700  -0.92419200  1.23543400
H    -3.97219000  -0.00921800  1.12983800
H    -4.06211800  -1.79165700  1.21386800
H    -2.84777900  -0.90306900  2.17791100
H    3.05160600  -2.23279400  2.21152700
H    1.90919300  -1.69883100  0.97380300
C    3.02152100  -0.16806600  3.73727800
H    3.07232000  0.87546000  4.04902000
H    2.48119700  -0.74539500  4.48647100
H    4.03889700  -0.56626000  3.62975600
C    3.10474300  0.44712100  1.40115700
H    2.55982100  0.42687100  0.45959000
H    3.27784900  1.47973300  1.70025700
H    4.06834900  -0.06289100  1.27365500
N    2.12889300  4.88298900  1.33640400
C    3.25968300  4.53929500  2.01448400
H    1.47082500  5.49484900  1.79688600
O    4.01950900  3.65105900  1.62224100
C    3.52479600  5.32506200  3.28257100
H    3.00760200  6.28727300  3.30303900
H    3.18615500  4.73209000  4.13903200
H    4.59935100  5.48370700  3.38692200
H    2.12204500  -3.81884800  -2.17218000
H    -0.57371100  -5.11089400  3.83917700
C    -0.12347000  -4.61642400  -0.89997300
F    0.79504200  -5.54081000  -1.24279500
F    -0.48268100  -4.87236100  0.38553600
F    -1.23288000  -4.86437000  -1.64831600
C    1.74547800  -4.61793400  2.54507200
F    1.30931500  -5.88925000  2.64455500
F    2.10795400  -4.42356200  1.24985000
F    2.89682500  -4.53764300  3.26597600
H    -3.82264200  3.43090000  2.60796400
8
CF3CO2H
C    -2.46758900  4.08176200  4.82313200
O    -1.45886200  4.51439300  5.31928700
C    -3.81939800  4.02432500  5.56630400
O    -2.60890900  3.59245400  3.59148600
H    -1.74666500  3.64022500  3.14103400
F    -4.74123200  4.75581700  4.91604700
F    -3.68614200  4.50467100  6.80502500
F    -4.26178600  2.75679100  5.63971800
7
CF3CO2
C    -2.49249600  4.08019600  4.71280000
O    -1.75955600  5.04029900  5.03545600
C    -3.81557300  4.02309600  5.55017800
O    -2.35756600  3.18357200  3.85537600
F    -4.56684300  5.14478200  5.37063900
F    -3.56260300  3.94333100  6.88520400
F    -4.61947800  2.97423000  5.25174200
33
9-TFA-M
Pd   -1.55735800  -0.24339600  0.43350200
C    -1.50813500  1.75962000  2.06645300
O    -2.57126100  1.12541500  2.20460200
C    -1.24074600  3.01381600  2.92019900
O    -0.58801100  1.46003600  1.23720600
C    -0.23093400  -0.79038400  -0.89650700
C    0.81985700  0.02756500  -1.31029500
C    -0.41776200  -2.06358100  -1.45445200
C    1.69644800  -0.43027200  -2.29808900
H    0.95491700  1.00733700  -0.86382700
C    0.46625600  -2.50761900  -2.44867500
C    1.51976600  -1.69099600  -2.86809800
H    2.51887600  0.19785200  -2.62568500
N    -2.57599600  -1.90880400  -0.34555100
C    -1.55146600  -2.86559600  -0.87778500
H    -2.02213800  -3.54678300  -1.59283900
H    -1.19273800  -3.46266400  -0.03477900
C    -3.44972800  -1.44077800  -1.45419300
H    -4.03869300  -2.28054400  -1.84297200
H    -4.12127600  -0.66635800  -1.08237600
H    -2.83044300  -1.02931900  -2.25051200
C    -3.39912400  -2.55254500  0.70395700
H    -4.12834200  -1.83083300  1.07536700
H    -3.92766100  -3.42141000  0.29319400
H    -2.75473800  -2.86992000  1.52418900
H    2.19664900  -2.04426800  -3.63641300
C    0.26776600  -3.85970100  -3.07109800
F    -0.90350300  -3.93047400  -3.75787100
F    1.24892600  -4.18818000  -3.93409400
F    0.21291500  -4.84143300  -2.13466600
F    -0.04482600  2.92652300  3.53375300
F    -1.22385400  4.11245000  2.13712300
F    -2.18085000  3.18670500  3.85999800
66
9-TFA
Pd   -1.08414800  0.60717600  0.14137700
C    -2.28910700  1.94913600  2.58977500
O    -2.32554400  2.00734000  1.34131300
C    -3.49682300  2.60682300  3.29735800
O    -1.46279000  1.38913400  3.35882600
Pd   0.42028700  0.65040000  2.71819400
C    0.86125800  2.85068700  0.67977600
O    0.30548600  2.17213900  -0.22542500
C    1.66304000  4.06919400  0.16598700
O    0.92919600  2.65814400  1.91317500
C    -0.01071800  -0.76051200  -0.78043200
C    1.14300200  -0.51917500  -1.52919500
C    -0.45038600  -2.08004000  -0.56656500
C    1.88553900  -1.59243800  -2.03188000
H    1.46922700  0.50119300  -1.70225900
C    0.30193600  -3.14814200  -1.07476300
C    1.47221700  -2.90354100  -1.79937100
H    2.79122300  -1.40650700  -2.60079100
C    0.04604500  -1.20537500  3.25895700
C    -1.06774600  -1.63373800  3.98426400
C    0.97816300  -2.14422300  2.77878000
C    -1.28128100  -3.00002700  4.19375300
H    -1.77425700  -0.90427000  4.36691700
C    0.75478000  -3.51120600  2.99528000
C    -0.37850800  -3.93769600  3.69371500
H    -2.15579700  -3.33477400  4.74293600
N    -2.48482100  -0.96840600  0.18042000
C    -1.69345400  -2.23618000  0.26550300
N    2.34094400  -0.16078700  2.40175800
C    2.13929200  -1.58875600  2.00176000
H    -2.32312600  -3.07840200  -0.03982200
H    -1.42418900  -2.38085200  1.31340700
C    -3.24623000  -0.92558600  -1.09668500
H    -3.99551200  -1.72691300  -1.10663100
H    -3.74477600  0.04010500  -1.18361500
H    -2.56037600  -1.05580700  -1.93253000
C    -3.42859700  -0.88295200  1.31681900
H    -4.00453300  0.03742000  1.23836000
H    -4.10784600  -1.74393300  1.30164000
H    -2.86535000  -0.88220000  2.24778400
H    3.07093300  -2.14381500  2.15231700
H    1.91204000  -1.59802100  0.93446000
C    3.07624400  -0.08875400  3.69352800
H    3.12751500  0.95083500  4.01802700
H    2.54988100  -0.67706400  4.44371000
H    4.09207300  -0.48246000  3.56271600
C    3.11421000  0.55173700  1.35994100
H    2.56182000  0.52326900  0.42269100
H    3.26142200  1.58600100  1.66548000
H    4.08865700  0.06744200  1.22381100
H    -0.54577900  -4.99695800  3.84554100
H    2.05016200  -3.73685500  -2.17977300
C    -0.16952500  -4.56116900  -0.87805800
F    -0.51078900  -4.81877100  0.41192000
F    -1.28434600  -4.81801900  -1.61324700
F    0.75494800  -5.47435000  -1.23142900
C    1.75463200  -4.52231400  2.50949300
F    2.09908100  -4.32581900  1.20965700
F    2.91562100  -4.44938300  3.21394800
F    1.30998300  -5.78917400  2.61274200
F    1.62522200  5.08876400  1.03808100
F    1.21970200  4.51504800  -1.01863000
F    2.95860500  3.70266600  0.01286700
F    -3.29135600  2.79477900  4.60859200
F    -4.57808400  1.80299300  3.15848300
F    -3.79448400  3.79477900  2.74542800
38
12a'-M
C    -2.20165200  -0.41293300  1.89466200
C    -1.13026200  -0.51956300  1.00555400
C    -1.11289900  -1.51580200  0.02223900
C    -2.18572500  -2.41302200  -0.04969300
C    -3.25649000  -2.31939800  0.84136200
C    -3.26515100  -1.31853500  1.81354600
H    -2.21371000  0.37807700  2.63732700
H    -2.18117800  -3.18659300  -0.81342200
H    -4.07939000  -3.02447500  0.77424000
H    -4.09541100  -1.23770500  2.50939100
C    0.03773000  -1.60877500  -0.95759300
H    0.03809800  -0.72271200  -1.60713400
H    -0.08097400  -2.47974200  -1.60501300
Pd   0.34302400  0.77551600  1.16342900
C    0.10330800  3.25461900  1.91244700
O    1.30494600  2.95976200  1.70161000
C    -0.28795900  4.65246700  2.36787500
H    -0.99259700  5.05837300  1.63069400
H    -0.83916600  4.55268100  3.31103300
O    -0.84892400  2.41092100  1.75890500
N    1.66125000  -0.73502200  0.64875700
C    1.37791800  -1.67911700  -0.27337600
C    2.85270000  -0.74440100  1.28052300
C    2.31166300  -2.67129600  -0.57646800
C    3.82060000  -1.70336200  1.01989800
H    3.01658400  0.04325800  2.00686300
C    3.54271000  -2.68818600  0.07248600
H    2.06332400  -3.41973600  -1.31993000
H    4.76306300  -1.67427500  1.55322400
H    4.27253400  -3.45757700  -0.15591800
N    0.89543700  5.47240600  2.50761500
H    1.76877600  5.01978100  2.26326100
C    0.95723100  6.76446600  2.92526600
O    2.03121800  7.36499400  3.00188200
C    -0.36562500  7.41219700  3.28998000
H    -0.85144100  6.87615000  4.11217300
H    -0.17857300  8.44178100  3.59284200
H    -1.05728300  7.40383300  2.44120800
76
12a'-D
C    -2.95458700  -0.58568500  1.38340700
C    -2.18904600  -0.29268300  0.24761600
C    -2.18589800  -1.19361600  -0.82871700
C    -2.91282100  -2.38723600  -0.73968100
C    -3.65439100  -2.68708200  0.40443400
C    -3.67854100  -1.77917900  1.46310200
H    -2.99076700  0.09925700  2.22033800
H    -2.89961600  -3.08217700  -1.57601600
H    -4.21068600  -3.61803200  0.46329600
H    -4.25078100  -1.99587700  2.36061800
C    -1.39767500  -0.87558800  -2.08266500
H    -1.79595700  0.03908700  -2.54237400
H    -1.50070700  -1.67850600  -2.81588400
Pd   -1.06223100  1.34627600  0.18979900
C    -2.46780800  2.65538700  2.45001500
O    -2.55121700  2.40373800  1.20687600
C    -3.68918300  3.39708100  3.01565700
H    -3.58945400  4.46035900  2.78239700
H    -4.57336600  3.02059700  2.49815400
O    -1.52776100  2.38154100  3.23420600
C    -1.46015600  -0.29060700  4.65623500
C    -0.41420400  -1.73832200  3.14858600
C    -1.10613400  -2.82000900  3.69473500
C    -1.99829400  -2.61736400  4.74294600
C    -2.18367300  -1.32474300  5.23090200
H    -1.57623300  0.73720100  4.96916200
H    -0.94996800  -3.80849500  3.27876400
H    -2.54570600  -3.45293000  5.16644100
H    -2.88111300  -1.10986900  6.03088800
C    0.50787100  -1.90027500  1.97259400
H    0.00045500  -1.45432600  1.10787200
H    0.62923400  -2.96451100  1.75895800
Pd   0.29856800  1.16918900  2.81896100
C    1.03933200  3.47681000  1.01855000
O    0.17451900  3.19299700  0.15207000
C    1.91214500  4.70966100  0.73590600
H    1.93676600  4.85756700  -0.34517900
H    1.43965500  5.58348600  1.19201500
O    1.28358400  2.87389200  2.10922300
N    0.38004300  0.29855600  -0.88633200
C    0.06289300  -0.64850600  -1.79753000
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C    2.71372000  -0.11807300  -1.23745000
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H    3.18784900  -1.67836300  -2.65313800
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C    3.20890000  0.69767500  2.69007700
C    3.02622600  -1.96892800  1.91160800
C    4.37151500  -0.04049000  2.44677500
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C    4.28131000  -1.37504300  2.04849600
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N    3.25776400  4.58881300  1.25467300
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C    -4.10027000  1.93801300  6.48539100
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H    -4.24915600  2.90586800  6.96963100
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H    5.70050200  2.46863600  1.54579500
H    6.19193200  3.97295700  0.76291000
50
12d'-M
C    -2.13635200  -0.41969500  2.14299900
C    -1.17992400  -0.52687300  1.13075100
C    -1.26047500  -1.54816400  0.17712200
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C    -3.26620300  -2.37541800  1.27513700
C    -3.17974000  -1.34871200  2.21625500
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C    -0.24924000  -1.63819700  -0.94667000
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H    -0.41878300  -2.53913900  -1.53964200
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C    -0.07122100  4.58242400  2.64072800
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C    2.82181400  -0.57242500  0.82208600
C    2.10779400  -2.57751100  -0.88765400
C    3.78916900  -1.48801700  0.43521400
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H    -1.64980800  8.27319300  2.49785200
H    -0.38532700  7.32976000  3.32389400
C    0.41053500  4.51545700  4.12408300
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C    1.94240400  4.43046000  4.21212100
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H    2.37322300  5.21256000  3.57376000
C    -0.29405400  3.39569000  4.89812400
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C    2.48575200  4.59118500  5.63476800
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H    3.58017100  4.60504800  5.63276600
H    2.14065000  5.52882100  6.08551100
100
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C    -2.86592500  -0.28751700  1.42654600
C    -2.21962500  -0.22335900  0.18524900
C    -2.49314000  -1.20506500  -0.77977300
C    -3.37377500  -2.25179800  -0.47875000
C    -3.99532200  -2.32548400  0.76876100
C    -3.74391700  -1.33545800  1.71861700
H    -2.68277200  0.45803400  2.18825100
H    -3.57423000  -3.01099600  -1.23104400
H    -4.67174000  -3.14531600  0.99185000
H    -4.21787700  -1.37585200  2.69518800
C    -1.83597000  -1.13753700  -2.14268800
H    -2.14254700  -0.21394200  -2.65204500
H    -2.15816800  -1.97412000  -2.76631900
Pd   -0.85267100  1.18135500  -0.16862900
C    -1.90335200  2.85555600  2.08781600
O    -2.02277500  2.58942600  0.85016200
C    -3.01125400  3.77430100  2.62568600
H    -2.89640500  4.76333800  2.17607400
H    -3.96124100  3.36076600  2.27971500
O    -1.02270100  2.45064400  2.88384000
C    -1.06520800  -0.10921700  4.50355700
C    -0.33369000  -1.77254600  3.03521400
C    -1.05703400  -2.73097900  3.74737000
C    -1.80252700  -2.35477200  4.86004500
C    -1.81196600  -1.01409800  5.24245500
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H    -2.37281400  -3.09338500  5.41367000
H    -2.38974200  -0.66355200  6.08882300
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H    0.42151700  -3.20743000  1.66181800
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O    0.70707700  2.74468700  -0.51990400
C    2.42017500  4.30039400  0.06600800
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N    0.24496700  -0.18046400  -1.29443000
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C    1.58801700  -0.11400100  -1.20973500
C    0.44839400  -2.07554900  -2.72620800
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C    1.82586100  -1.57830500  1.71953000
C    3.39176700  0.26984800  1.77004200
C    2.87355900  -2.43278600  1.35282500
C    4.42836700  -0.59161400  1.39655900
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C    4.17207300  -1.94837400  1.19272700
H    2.66228600  -3.48396400  1.17184900
H    5.43264000  -0.19780100  1.26342500
H    4.97245900  -2.62333800  0.90407500
C    2.09002000  -0.21787900  1.94346100
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N    2.91734400  4.97878900  1.24201600
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C    -3.30794300  2.83031700  4.84824900
O    -3.72246200  1.77108000  4.37012500
C    -3.14759300  3.02250000  6.35047600
H    -4.05911000  3.51199600  6.71872900
H    -3.13743900  2.01556500  6.77474200
C    4.04832600  5.01728800  3.38870200
H    5.09535300  4.95932700  3.70099100
H    3.75742100  6.07394200  3.38441600
C    -1.91537900  3.81872600  6.82038000
H    -1.97529000  4.82974300  6.39145500
C    -0.60673100  3.18189000  6.33555000
H    -0.56543500  3.13886800  5.24378400
H    0.25577300  3.75722100  6.68502700
H    -0.49714400  2.16076300  6.71541300
C    -1.93691900  4.02188100  8.35018300
H    -1.09725400  4.67611000  8.61614400
H    -2.85009800  4.56945100  8.61655600
C    -1.85686300  2.74141100  9.18876400
H    -1.86365100  2.98388700  10.25597400
H    -2.70475700  2.07593300  8.99907000
H    -0.93998100  2.17965300  8.98507200
C    3.15762600  4.24475800  4.39655800
H    2.16078900  4.13734800  3.94731800
C    3.02574300  5.05681000  5.69033400
H    2.57486300  6.03629100  5.49929600
H    2.40324300  4.54106100  6.42649200
H    4.01049900  5.22196700  6.14377200
C    3.70937100  2.83227800  4.65436700
H    3.96238400  2.37181900  3.69664300
H    4.65210900  2.92181700  5.21279500
C    2.74379200  1.91176600  5.40542500
H    2.50644600  2.28552400  6.40631200
H    1.80345900  1.80618300  4.85268400
H    3.17151200  0.90982900  5.51805000
31
12e'-M
C    -2.32039100  -0.49153000  1.85979000
C    -1.22726900  -0.56703000  0.99233400
C    -1.15225800  -1.58802700  0.03595400
C    -2.18168300  -2.53502800  -0.03083700
C    -3.27119400  -2.46871700  0.83992700
C    -3.34155100  -1.44501200  1.78558800
H    -2.38054600  0.31541600  2.58361800
H    -2.12964600  -3.32634900  -0.77455200
H    -4.06023800  -3.21203600  0.77750000
H    -4.18672600  -1.38462800  2.46559700
C    0.01137200  -1.65052400  -0.93164600
H    -0.03423400  -0.78876400  -1.61202800
H    -0.05346000  -2.54807200  -1.55016400
Pd   0.18388500  0.80209500  1.15315100
C    -0.02219000  3.25117900  1.88570300
O    1.15743400  2.87680000  1.63564700
C    -0.32437100  4.66801200  2.30430100
H    -0.74098300  5.21255100  1.45033500
H    -1.07263400  4.67628300  3.10011000
O    -1.00665100  2.42935100  1.76526800
N    1.58064100  -0.63502900  0.64725600
C    1.35263500  -1.61993900  -0.24672900
C    2.77434100  -0.54806300  1.26875800
C    2.34717000  -2.55815500  -0.52875100
C    3.80044800  -1.45000500  1.02793300
H    2.88935500  0.27216700  1.96795800
C    3.58022700  -2.47780800  0.11128000
H    2.14405900  -3.34097500  -1.25025800
H    4.74307500  -1.34484000  1.55135600
H    4.35671000  -3.20490800  -0.10144500
H    0.58496700  5.17185300  2.63402700
62
12e'-D
C    -2.94698300  -0.84047100  1.18545300
C    -2.16896000  -0.46379500  0.08449000
C    -2.11953900  -1.30592300  -1.03760500
C    -2.81958000  -2.51845500  -1.03049000
C    -3.57728800  -2.89781900  0.07919300
C    -3.64270700  -2.05296400  1.18751000
H    -2.99555200  -0.20100900  2.05747700
H    -2.77070100  -3.16714900  -1.90186800
H    -4.11191200  -3.84310100  0.07490800
H    -4.22379300  -2.33701600  2.06029200
C    -1.29949000  -0.90477100  -2.24732900
H    -1.69667100  0.02959700  -2.66609700
H    -1.36596000  -1.66588200  -3.02772000
Pd   -1.07848500  1.19803100  0.14025800
C    -2.60811600  2.48721800  2.35240000
O    -2.62888300  2.20038200  1.11123100
C    -3.76614800  3.32906100  2.85837300
H    -3.42013900  4.35892600  2.99591900
H    -4.59450400  3.32755800  2.14951100
O    -1.72777900  2.15643500  3.19266800
C    -1.62072100  -0.54015500  4.57657100
C    -0.47587700  -1.91901900  3.07576000
C    -1.13904600  -3.03779400  3.58453100
C    -2.06362700  -2.89033800  4.61226700
C    -2.31258700  -1.61364600  5.11731900
H    -1.78943100  0.47741100  4.90464200
H    -0.93143600  -4.01173300  3.15697900
H    -2.58508400  -3.75457900  5.01007700
H    -3.02680100  -1.44567000  5.91465300
C    0.48246300  -2.02714000  1.92336200
H    -0.02170100  -1.58887300  1.05226800
H    0.65060800  -3.08259600  1.69804800
Pd   0.14062600  1.02133400  2.82321500
C    0.82182000  3.44588700  1.16829000
O    0.10878900  3.06178900  0.20305100
C    1.45444800  4.82254200  1.07136900
H    1.62936000  5.09024400  0.02824000
H    0.76322000  5.55560800  1.50146300
O    1.06744400  2.80265800  2.24234600
N    0.41811100  0.22665900  -0.92967300
C    0.14718000  -0.67584900  -1.89803400
C    1.69658200  0.48494000  -0.59256500
C    1.18111300  -1.36164500  -2.53546300
C    2.76689000  -0.16686200  -1.18943600
H    1.84565900  1.21259900  0.18890800
C    2.50410900  -1.11299300  -2.17670100
H    0.93849700  -2.08437000  -3.30599200
H    3.77402800  0.05602800  -0.86008000
H    3.31338000  -1.64996700  -2.66049200
C    1.80065200  -1.31975200  2.14946500
C    3.07206000  0.66419300  2.70635300
C    2.99957400  -1.99325600  1.88589000
C    4.26445300  -0.01582100  2.43840300
H    3.10111700  1.70882700  2.99732300
C    4.22913700  -1.34827700  2.02414700
H    2.96599000  -3.02820000  1.55404100
H    5.21609600  0.49670800  2.55173600
H    5.15020800  -1.88272700  1.81108500
C    1.83644000  0.02223800  2.56072800
N    -0.72223700  -0.69433600  3.58279100
H    -4.09900600  2.95860700  3.83052000
H    2.38648100  4.86180700  1.63725400
48
12a-M
C    -2.15759300  -0.61606900  2.01651200
C    -1.10307700  -0.61611300  1.10353000
C    -1.08711700  -1.51714100  0.03150900
C    -2.14343700  -2.42271700  -0.11241100
C    -3.20000000  -2.43363300  0.80125300
C    -3.20663000  -1.53094700  1.86515600
H    -2.17034200  0.09703300  2.83465800
H    -2.14112700  -3.11573100  -0.94982100
H    -4.01363800  -3.14193300  0.67948300
H    -4.02551900  -1.53303100  2.57891700
C    0.05099900  -1.47805700  -0.97381100
H    -0.06275100  -2.33073900  -1.65218100
Pd   0.34431400  0.70062400  1.29758200
C    0.09583100  3.18103900  2.00972800
O    1.29695500  2.87266200  1.80797000
C    -0.28701300  4.60051400  2.40006900
H    -1.01651600  4.96184100  1.66500100
H    -0.80681300  4.55257600  3.36568700
O    -0.85775000  2.33336100  1.89682000
N    1.65037600  -0.80612000  0.75247900
C    1.37033100  -1.65993700  -0.25428000
C    2.81323600  -0.90741500  1.42278600
C    2.27933000  -2.65517500  -0.60913200
C    3.76021700  -1.87492200  1.11308300
H    2.97068300  -0.18975000  2.21955800
C    3.48623900  -2.76712100  0.07774100
H    2.03594100  -3.32777100  -1.42343700
H    4.68353700  -1.92324500  1.67762100
H    4.20045200  -3.53779200  -0.19172600
N    0.89622800  5.43121200  2.45165400
H    1.77033500  4.95400200  2.26330500
C    0.95477900  6.76715000  2.69586300
O    2.02851800  7.37296000  2.70378200
C    -0.37169700  7.45792700  2.95203700
H    -0.89653400  7.00654000  3.80018800
H    -0.18283600  8.51012800  3.16176500
H    -1.02936600  7.37616300  2.08017100
C    0.04898400  -0.19875200  -1.82452400
C    -1.14792600  0.48243900  -2.07725900
C    1.23221200  0.28569600  -2.39606900
C    -1.15971700  1.62928400  -2.87155200
H    -2.07147800  0.11980100  -1.63986400
C    1.22259400  1.43486300  -3.18788300
H    2.17083100  -0.22901500  -2.21688400
C    0.02653400  2.11401800  -3.42608900
H    -2.09734300  2.14638500  -3.05232800
H    2.15172500  1.79918700  -3.61577400
H    0.01869500  3.01043600  -4.03840600
96
12a-D
C    -2.83121500  -0.80867500  1.41263300
C    -2.12543900  -0.42573800  0.26800800
C    -2.19105500  -1.22753100  -0.88236100
C    -2.94186700  -2.40811900  -0.86902600
C    -3.62339800  -2.80187700  0.28450300
C    -3.56778300  -1.99835400  1.42380000
H    -2.81399200  -0.19033800  2.30183900
H    -2.98758800  -3.02237100  -1.76512000
H    -4.19455600  -3.72533300  0.28933500
H    -4.09308300  -2.29253000  2.32809300
C    -1.43285100  -0.81105200  -2.13271500
H    -1.53640400  -1.60907100  -2.87650700
Pd   -1.02983200  1.22740500  0.22863900
C    -2.50469300  2.56509700  2.43743300
O    -2.56583100  2.25010200  1.20804700
C    -3.76224900  3.27835000  2.95747800
H    -3.68944700  4.33868300  2.70144500
H    -4.62191300  2.86226300  2.42910300
O    -1.55593600  2.37956400  3.23710300
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60
12d-M
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C    -1.26380900  -1.60893600  0.19148900
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C    -0.21467900  3.42655800  4.85316800
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C    2.52595600  4.78914100  5.42574000
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H    3.61774500  4.85292400  5.38241900
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C    -1.66816000  0.30772300  -1.95830700
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H    -0.84249300  2.77629700  -4.15465800
120
12d-D
C    -2.77211400  -1.35255900  0.78830900
C    -1.85657400  -0.80364600  -0.11350500
C    -1.54518200  -1.50447600  -1.28952200
C    -2.14679000  -2.74166800  -1.54518000
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H    -3.49620400  -4.26299200  -0.83112200
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C    -0.52776500  -0.92933800  -2.26232300
H    -0.34668100  -1.67550600  -3.04407200
Pd   -0.98834200  0.94376000  0.22512800
C    -2.83895600  2.27317100  2.05706900
O    -2.80875400  1.71948000  0.91061300
C    -4.10797100  3.06878700  2.38231500
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H    -4.85622400  2.36543700  2.75833600
O    -1.96330100  2.22571800  2.95118700
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C    -0.89931500  -1.87252200  3.45071600
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C    0.31297100  -2.05973800  2.54035200
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C    -0.98661600  5.90494500  6.27499000
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H    -1.38668500  6.84321300  5.87591400
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C    -1.03030600  3.36195300  6.06569400
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H    -1.50036100  2.55137300  5.50316100
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C    0.87128300  -4.50693200  3.01516900
C    0.51834100  -5.14816700  0.32618000
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H    1.32242100  -6.59070000  3.29782000
H    1.00907200  -7.16911900  0.89866500
41
12e-M
C    -2.25616600  -0.55564500  2.06171300
C    -1.19145200  -0.69535600  1.16842800
C    -1.13389000  -1.78145100  0.28231300
C    -2.18727700  -2.70521400  0.29427500
C    -3.25023100  -2.57339400  1.19077800
C    -3.28567100  -1.50150600  2.08087200
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H    -4.05085500  -3.30690000  1.18327100
H    -4.11054600  -1.39192400  2.77928500
C    0.03111800  -1.87012800  -0.71985000
H    -0.01261200  -0.94387900  -1.30849700
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H    -0.09162200  -6.42803400  -1.86070000
H    -0.32404800  -5.92725800  -4.28661600
82
12e-D
C    -2.79595400  -1.14010600  1.21348700
C    -2.06803600  -0.74159400  0.08796400
C    -2.05645000  -1.55265800  -1.06057000
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C    -3.50575600  -2.34347900  1.21527000
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H    -4.04659800  -2.65066700  2.10585300
C    -1.22754200  -1.09398000  -2.27634800
H    -1.57832800  -0.08109300  -2.51204000
Pd   -1.04404900  0.95405600  0.12660900
C    -2.64894400  2.36486400  2.22096100
O    -2.65859300  1.92751200  1.02466700
C    -3.86467100  3.17202300  2.64128300
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H    -4.70824000  2.98861900  1.97511600
O    -1.73576100  2.21150100  3.07716600
C    -1.57227700  -0.30806700  4.73598700
C    -0.40013400  -1.82037100  3.38047000
C    -1.09805900  -2.88057500  3.96375300
C    -2.03883200  -2.63686500  4.95918000
C    -2.28177400  -1.32408600  5.35802800
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H    -2.58056500  -3.46215800  5.40923500
H    -3.00807000  -1.08315600  6.12510500
C    0.58293100  -1.99609300  2.22685800
H    0.10024600  -1.46321800  1.39864800
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C    0.79377400  3.34698800  0.96059900
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N    0.47268600  -0.03050700  -0.86914600
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C    1.73140100  0.22003500  -0.46127700
C    1.31047300  -1.54149100  -2.49930300
C    2.83127400  -0.41274500  -1.02218800
H    1.83996500  0.92899500  0.34464700
C    2.61367000  -1.30875000  -2.06336500
H    1.12542200  -2.21574700  -3.32276800
H    3.82074100  -0.20207400  -0.63593900
H    3.44380200  -1.82040500  -2.53907400
C    1.90784900  -1.25910900  2.47276200
C    3.07893900  0.81846200  2.93189300
C    3.14774500  -1.88470400  2.28823800
C    4.31019300  0.17663200  2.76973300
H    3.04844500  1.88260000  3.13992200
C    4.34195900  -1.17708700  2.43868700
H    3.18763400  -2.92875500  2.00300200
H    5.23424200  0.73597600  2.88932600
H    5.29008700  -1.68561900  2.29065700
C    1.88069400  0.11312900  2.77606300
N    -0.66017200  -0.55546000  3.77425600
H    -4.13566100  2.93217300  3.67164400
H    2.34978400  4.81609200  1.26566500
C    -1.40924400  -1.92895100  -3.52763100
C    -1.96627900  -1.34179200  -4.66824600
C    -1.03903100  -3.28234400  -3.58676300
C    -2.15091100  -2.07936800  -5.83968400
H    -2.25787300  -0.29544100  -4.63874800
C    -1.21909000  -4.02232300  -4.75452400
H    -0.60315900  -3.76025700  -2.71533200
C    -1.77676700  -3.42237000  -5.88636600
H    -2.58463600  -1.60277000  -6.71345100
H    -0.92414500  -5.06686000  -4.77957200
H    -1.91707500  -3.99820900  -6.79590000
C    0.72597000  -3.43873400  1.78736300
C    0.24100300  -3.81820900  0.53301700
C    1.31681600  -4.41581100  2.60328800
C    0.34391700  -5.13939600  0.09370100
H    -0.23808700  -3.07620100  -0.09355800
C    1.42346800  -5.73630000  2.16799900
H    1.69398900  -4.13965900  3.58351000
C    0.93843800  -6.10246200  0.90894400
H    -0.04704500  -5.41583100  -0.88122300
H    1.88393700  -6.47978900  2.81152900
H    1.02067200  -7.13108100  0.57138300
S2.1-M
Pd   0.78511900  -0.13094200  -0.27052800
C    -1.49934400  -0.79023700  -0.71689500
O    -1.11552700  0.43121100  -0.79639200
C    -2.91207100  -1.21619600  -1.01510800
H    -3.00764600  -1.34298500  -2.09705000
H    -3.06332500  -2.19059600  -0.54003100
O    -0.59039400  -1.64558200  -0.42331900
N    -3.86838900  -0.23393300  -0.56499000
C    -3.85144100  0.14681800  0.74288800
H    -4.51513900  0.17243400  -1.22287700
O    -3.01282200  -0.32267900  1.51461900
C    -4.89728800  1.14933200  1.17203500
H    -5.52035700  1.50251900  0.34826800
H    -5.53653900  0.68683600  1.92907100
H    -4.39746500  2.00205400  1.63811200
N    1.77407000  1.63754900  -0.18614600
C    2.30139600  2.65844600  -0.07587900
N    2.48256600  -1.10513400  0.26580600
C    3.42815900  -1.69681800  0.56263500
C    4.61465300  -2.44573800  0.93403000
H    5.49046800  -2.00514200  0.45118800
H    4.74130800  -2.41371900  2.01898900
H    4.50369000  -3.48395100  0.61109700
C    2.95837100  3.94456600  0.06796300
H    3.05161800  4.18601700  1.12992500
H    3.95200300  3.90123700  -0.38475400
H    2.36351900  4.71459800  -0.42960100
54
S2.1-D
Pd   -0.94976600  1.19100500  -0.08202200
C    -2.66210700  2.27729200  2.05907200
O    -2.53852300  2.07690000  0.81619700
C    -4.01818900  2.79604200  2.54354400
H    -4.11824100  2.49165400  3.58771300
H    -4.00447200  3.88764500  2.50247400
O    -1.79171000  2.13753300  2.97106000
Pd   -0.07336500  1.06622000  2.81253100
C    0.97890300  3.14337800  1.00567800
O    0.18794100  2.87406400  0.05229200
C    2.02820700  4.21560800  0.69707600
H    2.17269200  4.21925400  -0.38525900
H    1.62971500  5.18706400  0.99755900
O    0.98960500  2.67013800  2.17919900
N    -5.11469900  2.30672800  1.74431600
C    -5.30619600  0.97555200  1.57892000
H    -5.68788400  2.96488300  1.23850800
O    -4.55295200  0.15171800  2.11731900
C    -6.45369000  0.56719300  0.68640800
H    -7.15705400  1.38013400  0.49810600
H    -6.05263900  0.22632800  -0.27347000
H    -6.98083700  -0.27012100  1.14752500
N    3.27023300  3.98013200  1.39370400
C    3.92451400  2.80185500  1.25034300
H    3.58764100  4.65195900  2.07607900
O    3.48630000  1.91739700  0.50105800
C    5.17804300  2.62236900  2.07298200
H    5.56963300  3.56290900  2.46436000
H    4.95489600  1.96170400  2.91711900
H    5.94033600  2.13915200  1.45895400
C    -2.91712800  -1.26853400  -0.11126600
N    -2.10028900  -0.45996700  -0.21394900
N    0.64601200  0.39403100  -1.02542100
C    1.70507500  0.22426200  -1.45290000
N    1.64171900  0.01211600  2.64714700
C    2.65653000  -0.43464400  2.32747300
N    -1.19257000  -0.50273900  3.41906400
C    -2.07944600  -1.20980900  3.63510600
C    -3.95877000  -2.26626500  0.03180900
H    -3.51868400  -3.23264500  0.28910900
H    -4.62385400  -1.92728800  0.83095700
H    -4.51400400  -2.35661800  -0.90516900
C    -3.20478600  -2.08499900  3.89516000
H    -4.09311900  -1.60889500  3.46900100
H    -3.03393500  -3.05649500  3.42473100
H    -3.32764000  -2.21860800  4.97263700
C    3.93499100  -0.97528000  1.91037000
H    4.59125400  -1.09172800  2.77633400
H    3.78795800  -1.94609400  1.43080500
H    4.36918600  -0.26371900  1.20245700
C    3.03761100  0.02475900  -1.98619300
H    3.06390000  0.33755100  -3.03297400
H    3.72151800  0.63682400  -1.39074300
H    3.31323000  -1.03013000  -1.91299600
96
18-D
Pd   -0.71612300  1.05587900  -0.05886100
C    -2.24999200  1.44157600  2.47793700
O    -2.11109600  1.81027400  1.27668700
C    -3.43637400  2.03283200  3.24784400
H    -4.11690500  1.20567500  3.46487300
H    -3.07151800  2.42681900  4.19851300
O    -1.54539000  0.61832500  3.12966700
Pd   0.23011800  -0.21162600  2.40408700
C    1.13046900  2.55575700  1.74815300
O    0.59765500  2.54154900  0.60140900
C    1.94235400  3.81588000  2.06720900
H    2.79007800  3.82779000  1.37732200
H    1.32333500  4.68964300  1.85430200
O    1.09660500  1.65774500  2.63755400
C    -2.14071300  -3.09910100  -3.04296200
C    -2.86461800  -4.21627200  -3.48245100
C    -2.05523000  -2.80951300  -1.66470800
C    -3.49493400  -5.06488600  -2.57820700
H    -2.91956200  -4.42667200  -4.54406300
C    -2.67236600  -3.70128800  -0.77332200
C    -3.38950300  -4.81045900  -1.21165600
H    -4.04799800  -5.92522100  -2.93980500
H    -2.56796800  -3.51514800  0.28992800
H    -3.85392200  -5.47476100  -0.49006800
C    3.23710200  -4.15926500  0.51446200
C    4.31444000  -4.81456400  -0.09766200
C    2.86725700  -2.86297300  0.09569600
C    5.02561700  -4.21475400  -1.13206700
H    4.58559800  -5.80989700  0.23358700
C    3.57949300  -2.29698000  -0.97299900
C    4.64825500  -2.94999000  -1.58007700
H    5.85496300  -4.74049700  -1.59316400
H    3.26873300  -1.32384500  -1.33711000
H    5.17528200  -2.47709900  -2.40243900
N    -2.08479500  -0.39033200  -0.80351600
C    -1.29463900  -1.65092100  -1.04888300
N    2.06087300  -1.08503900  1.76361600
C    1.71720600  -2.04865600  0.65603800
H    -0.95394200  -1.95723400  -0.06234200
H    -0.43387300  -1.37150400  -1.64023000
C    -2.67123200  0.17421900  -2.04432100
H    -3.38141200  -0.53336300  -2.48250600
H    -3.19820800  1.09333900  -1.78515100
H    -1.88008900  0.40507800  -2.75344300
C    -3.17018600  -0.65202100  0.17756500
H    -3.71899400  0.26497000  0.37504900
H    -3.85951700  -1.39584900  -0.23324800
H    -2.72809400  -1.03239000  1.09869100
H    1.32499900  -1.42288800  -0.14312900
H    0.92124900  -2.67827500  1.02792000
C    2.64406500  -1.75745100  2.95030000
H    2.84110700  -1.00043000  3.71051900
H    1.93835200  -2.48455900  3.34442400
H    3.58431500  -2.24870600  2.68277400
C    3.00730300  -0.05185800  1.26972300
H    2.56285100  0.44983700  0.41001000
H    3.21429600  0.66835700  2.05733900
H    3.94415700  -0.53124300  0.97029500
N    -4.15591800  3.05376800  2.52840900
C    -5.02800500  2.71995700  1.53325100
H    -3.77561000  3.98901300  2.53472600
O    -5.39185800  1.55815400  1.34467100
C    -5.51045200  3.86984600  0.67426400
H    -5.42347600  4.83906700  1.17088700
H    -4.90944000  3.89569900  -0.24125200
H    -6.54914900  3.69361600  0.39067200
N    2.43909900  3.87401000  3.41867300
C    3.52787600  3.14173700  3.79307700
H    1.80830800  4.19442000  4.13890600
O    4.23996100  2.56166100  2.97203100
C    3.79606600  3.08714000  5.28240200
H    3.36001700  3.92992800  5.82397300
H    3.36709700  2.16135000  5.68104100
H    4.87363300  3.05957900  5.45076600
O    0.73834100  0.41202800  -1.33144200
C    0.84813900  1.06039800  -2.46463000
O    0.08826000  1.95354600  -2.84031600
C    2.02504500  0.58405000  -3.30068700
H    2.05550600  1.11881100  -4.25032300
H    2.95834500  0.75416800  -2.75529700
H    1.93834500  -0.49004600  -3.48523600
O    -0.73562800  -1.99516500  2.21598900
C    -0.86266300  -2.70768800  3.30840000
O    -0.36044400  -2.42391200  4.39624500
C    -1.70262600  -3.95728000  3.09885600
H    -1.73115700  -4.55156800  4.01253400
H    -2.72134700  -3.67321900  2.81733300
H    -1.28505700  -4.55347300  2.28341400
C    -1.52956700  -2.26562000  -4.14574900
F    -0.45053200  -1.53778500  -3.76853900
F    -2.42391500  -1.38633700  -4.66321200
F    -1.12057000  -3.04009500  -5.17581900
C    2.57312000  -4.92875300  1.63385200
F    1.26858900  -4.61581200  1.83007200
F    3.19793400  -4.73066600  2.82193800
F    2.61107300  -6.26020900  1.40409200
96
19-D
Pd   -1.08673400  1.15319900  0.80496500
C    -2.95516500  2.90601700  -0.44151200
O    -2.81349800  3.80758200  0.38758400
C    -4.26228200  2.72865600  -1.22552300
H    -5.07232700  3.26856700  -0.73690400
H    -4.13133700  3.13293000  -2.23790800
O    -2.07200800  2.00359500  -0.76314500
C    3.94244600  2.08275900  1.89426100
C    5.20060400  2.68694300  1.96474400
C    3.10941600  2.29060800  0.77421400
C    5.65755800  3.49780200  0.92789600
H    5.82600800  2.51308300  2.83108200
C    3.60876900  3.07764100  -0.27075700
C    4.86185800  3.68423600  -0.19949000
H    6.63541400  3.96229800  0.99631500
H    3.01194900  3.20671700  -1.16541500
H    5.21522000  4.29029100  -1.02733200
N    0.53783400  2.50388500  0.74385800
C    1.75387900  1.62638400  0.63644100
H    1.68161600  1.15655100  -0.34443400
H    1.62207100  0.85651900  1.38716300
C    0.49654600  3.28170700  2.00968500
H    -0.43004400  3.85507700  2.01394100
H    0.51179700  2.60472200  2.85671300
H    1.35533100  3.96074200  2.05805000
C    0.41608200  3.44858700  -0.39449700
H    0.44543100  2.89453300  -1.33229400
H    -0.53913500  3.96027600  -0.30642600
H    1.23060000  4.17770800  -0.35818700
N    -4.60239100  1.31646700  -1.27251100
C    -5.72042400  0.82644400  -0.67827100
H    -3.81936000  0.68257900  -1.42750700
O    -6.63744700  1.53606800  -0.25481100
C    -5.79096700  -0.69049000  -0.60447300
H    -4.85274400  -1.17324200  -0.88168600
H    -6.06713800  -0.97589700  0.41376900
H    -6.58625600  -1.04438500  -1.26782600
O    -0.13626400  0.12122500  2.27223400
C    -0.58035600  0.20552700  3.50071200
O    -1.47115900  0.96510900  3.88395200
C    0.10665900  -0.78159200  4.42906700
H    -0.06062300  -0.50163900  5.47037500
H    -0.31948300  -1.77325900  4.24371900
H    1.17570000  -0.82475600  4.21314800
C    3.54417600  1.15893900  3.02066200
F    3.30799600  -0.10693000  2.58404500
F    2.41327000  1.55925400  3.65343700
F    4.49935400  1.06555300  3.96748100
Pd   -1.02498900  -1.64903300  -1.21176300
C    0.51512100  -1.21555700  -3.01909400
N    0.61229100  -2.75252400  -0.42803700
O    -2.16074700  -2.19161600  0.43768700
O    -2.64951500  -0.77289200  -2.10931500
C    1.66879500  -1.46443900  -2.24390500
C    0.31140800  0.02328300  -3.64371700
H    -0.16761300  -2.03828800  -3.27212300
C    1.68339900  -2.77032800  -1.48166300
C    0.14048100  -4.13582300  -0.15857500
C    1.10419700  -2.14428800  0.83088600
C    -2.74521400  -1.34912700  1.18725300
C    -2.96250400  -1.38390700  -3.22408400
C    2.66056600  -0.47644700  -2.19124600
C    1.29795300  1.00151300  -3.56736400
H    -0.60016300  0.19264000  -4.20493200
O    -2.31340300  -2.32552300  -3.69933900
H    1.44979500  -3.58065400  -2.17579000
H    2.64135100  -2.99545500  -1.01262200
H    0.99512100  -4.76548400  0.11480200
H    -0.56752700  -4.09993100  0.66646400
H    -0.33888400  -4.53844000  -1.05226500
H    0.28746000  -2.10226400  1.54461500
H    1.92969900  -2.74662700  1.22746900
H    1.45248300  -1.13766800  0.63473500
C    -3.52792900  -1.91802200  2.37578900
O    -2.75728000  -0.09699800  1.09540900
C    -4.21616100  -0.86797100  -3.90330500
C    2.47742000  0.73491500  -2.87144400
H    1.16827800  1.95646400  -4.06366400
H    -3.04077000  -1.50769600  3.26528700
H    -4.54032600  -1.51268300  2.34202400
N    -3.57967400  -3.35550700  2.45390700
H    -4.10843900  -0.96639600  -4.98489400
H    -5.06175600  -1.48885700  -3.58890100
H    -4.43562300  0.16377900  -3.62868400
H    3.26416400  1.47794400  -2.83991800
C    -2.47288500  -4.08899600  2.74797400
H    -4.39458700  -3.82653100  2.09077500
O    -1.40238000  -3.56673600  3.06892500
C    -2.63181300  -5.59154000  2.63388200
H    -3.67399800  -5.91638200  2.67531300
H    -2.20502000  -5.92057700  1.68036000
H    -2.06732500  -6.07006000  3.43581200
C    3.93815400  -0.68693000  -1.41523300
F    4.54825700  -1.84424400  -1.76034600
F    4.82167800  0.30791700  -1.61229500
F    3.71044000  -0.75348000  -0.07846600
96
TS1-D
Pd   0.69341200  -1.22532400  1.08627100
C    2.20757400  -3.57200400  0.46359900
O    1.81112300  -4.22679600  1.42915400
C    3.57311800  -3.84391900  -0.18467100
H    4.24147500  -4.32066300  0.53207500
H    3.43489300  -4.52783800  -1.03274200
O    1.56932000  -2.60608600  -0.13316400
C    -4.49238800  -0.78481700  1.60928900
C    -5.86133700  -1.06795400  1.60158500
C    -3.63174700  -1.38225700  0.66331900
C    -6.40031800  -1.93892500  0.65713800
H    -6.50613600  -0.59637100  2.33223800
C    -4.20522500  -2.22266300  -0.29932800
C    -5.56949000  -2.50905900  -0.30439600
H    -7.46395300  -2.15174000  0.66397500
H    -3.57482200  -2.64463000  -1.07178300
H    -5.97929300  -3.16720700  -1.06368900
N    -1.20092600  -2.16651300  1.04562900
C    -2.14688600  -1.08143800  0.60883800
H    -1.86599100  -0.84804100  -0.41922600
H    -1.90092400  -0.22545600  1.22483700
C    -1.46817000  -2.64721100  2.42692600
H    -0.73035400  -3.41657900  2.65367100
H    -1.36025700  -1.83092800  3.13210900
H    -2.47731500  -3.07048000  2.48628500
C    -1.21682700  -3.33811800  0.13597700
H    -1.01921400  -3.01262200  -0.88346300
H    -0.43365200  -4.02242000  0.45306400
H    -2.18908400  -3.83619000  0.19269500
N    4.16318300  -2.58665700  -0.61606200
C    5.35182100  -2.14670800  -0.12495300
H    3.49191200  -1.89249700  -0.93822100
O    6.13305000  -2.85971500  0.50998500
C    5.68160400  -0.69963200  -0.45529200
H    4.82971500  -0.15270400  -0.86233700
H    6.03732700  -0.20865800  0.45389800
H    6.50087200  -0.67505200  -1.18072400
O    -0.06148200  0.33231900  2.15292900
C    0.11565900  0.36648900  3.45004800
O    0.55275800  -0.56219400  4.13039000
C    -0.27386400  1.70997500  4.04284100
H    -0.24799700  1.66846100  5.13258200
H    0.43009100  2.46653500  3.68124100
H    -1.27419200  1.98859500  3.70148600
C    -3.99277600  0.23238800  2.60678600
F    -3.44624000  1.31719400  1.99118400
F    -3.03365300  -0.25702000  3.43016100
F    -4.97702800  0.69948200  3.39961100
Pd   1.08860300  0.88384200  -1.27570200
C    -0.35152800  0.25516100  -2.70144000
N    -0.25594600  2.49775800  -0.98979800
O    2.36317000  1.58852400  0.21478900
O    2.57224500  -0.41569100  -1.97058800
C    -1.39810600  1.20554000  -2.69790400
C    -0.64287600  -1.10252500  -2.92106200
H    0.80273200  0.49501900  -3.27160600
C    -0.98684300  2.59803700  -2.29507200
C    0.53078600  3.73135300  -0.74004400
C    -1.22245800  2.30173300  0.11871400
C    2.81382200  0.86729800  1.15028300
C    2.74366100  -0.35076400  -3.23784500
C    -2.70966600  0.78281500  -2.93786700
C    -1.94700900  -1.50837200  -3.19160700
H    0.16422900  -1.82702600  -2.89469300
O    1.94599600  0.24165600  -4.02338300
H    -0.28934300  2.99846800  -3.03610900
H    -1.81448200  3.30124500  -2.19054200
H    -0.13965200  4.59855600  -0.76592600
H    1.00067300  3.65611800  0.23905200
H    1.29554900  3.83836800  -1.51041600
H    -0.68647600  2.00022700  1.01492700
H    -1.77552500  3.23323500  0.28368100
H    -1.92764000  1.52163900  -0.15130200
C    3.76247700  1.53669700  2.14960400
O    2.56793800  -0.34739000  1.38627200
C    3.98125000  -1.00565800  -3.79884300
C    -2.97569100  -0.56636800  -3.20062100
H    -2.16921800  -2.55203200  -3.38654700
H    3.24154600  1.52529900  3.11113400
H    4.65546700  0.91800400  2.25192400
N    4.13388900  2.88943900  1.81845700
H    3.82046900  -1.29182100  -4.83813800
H    4.80002000  -0.27942600  -3.75955200
H    4.26566100  -1.86737300  -3.19392200
H    -3.99522300  -0.87669300  -3.39254200
C    3.23581900  3.90803900  1.91781100
H    4.96907500  3.03324200  1.27042300
O    2.12862900  3.76252500  2.44037200
C    3.67854700  5.22932000  1.32321300
H    4.76529100  5.33466700  1.28249800
H    3.28753800  5.30388000  0.30253400
H    3.25215300  6.04490400  1.90875200
C    -3.85395800  1.76011500  -2.86971800
F    -3.65882100  2.82118900  -3.68788100
F    -5.02932600  1.20056100  -3.21031800
F    -3.99919000  2.26165100  -1.61583300
82
20-D
Pd   1.26906800  -1.59357800  -0.24368000
C    2.74116300  -1.82507300  -2.71107500
O    2.59589100  -3.04869600  -2.60501800
C    3.56126800  -1.21135100  -3.83950300
H    3.91712400  -1.98479100  -4.52113000
H    2.95480600  -0.48467400  -4.38854500
O    2.22444800  -0.93108900  -1.92349700
C    -3.99808000  -1.67216700  -0.22736700
C    -5.32621100  -1.67444600  -0.66413000
C    -2.99303900  -1.04479500  -0.99382500
C    -5.68062300  -1.04779600  -1.85697000
H    -6.08408700  -2.15758300  -0.06056800
C    -3.38481200  -0.37522600  -2.16030900
C    -4.70786900  -0.38083500  -2.59871600
H    -6.71409300  -1.05982600  -2.18655700
H    -2.64115700  0.18232500  -2.71817200
H    -4.97707300  0.14487000  -3.50919000
N    -0.56736800  -1.87564700  -1.30121300
C    -1.53966200  -0.99318100  -0.56683300
H    -1.16953200  0.02253400  -0.70819900
H    -1.42384600  -1.24980300  0.47942300
C    -0.90676800  -3.31936500  -1.20341100
H    -0.15784000  -3.87276100  -1.76949500
H    -0.87599700  -3.64200100  -0.16966500
H    -1.90066900  -3.50089400  -1.62820800
C    -0.47217900  -1.52705700  -2.73758600
H    -0.20658700  -0.47843000  -2.84617500
H    0.29881300  -2.14804400  -3.18708600
H    -1.42712600  -1.72619100  -3.23313900
O    0.30687500  -1.96167100  1.52825000
C    0.34198300  -3.15233300  2.06082400
O    0.83039300  -4.15629100  1.53887300
C    -0.31861900  -3.19129100  3.43277100
H    -0.33754500  -4.21053900  3.82065900
H    0.23306500  -2.54672000  4.12422400
H    -1.33646000  -2.80036500  3.35957700
C    -3.70271400  -2.27265700  1.12537600
F    -3.19175900  -1.34702600  1.98468400
F    -2.79833400  -3.28057000  1.07924100
F    -4.80553900  -2.77482300  1.71605400
Pd   1.60870300  1.31536700  0.78627600
C    0.40330000  2.20138400  -0.50699100
N    0.09119100  1.88679300  2.13930300
O    2.75114700  0.17665800  2.22774400
O    3.35416500  1.20607000  -0.47452500
C    -0.65318700  2.92697300  0.07332500
C    0.41334600  1.95044700  -1.88296700
H    2.36743100  3.29439800  -0.61224300
C    -0.54307700  3.11917100  1.56294900
C    0.72068900  2.17587000  3.44928400
C    -0.94245800  0.83346700  2.30616800
C    3.28914400  -0.91757600  1.88775000
C    3.81054200  2.18177100  -1.07719600
C    -1.70097000  3.38449700  -0.73735700
C    -0.62728000  2.42995300  -2.68467700
H    1.20829300  1.34765000  -2.31249100
O    3.21933500  3.36738100  -1.09932800
H    0.11936600  3.96243400  1.77874300
H    -1.49698900  3.30293000  2.06380400
H    -0.03839000  2.52391500  4.16020300
H    1.18854700  1.26409300  3.81820400
H    1.48480400  2.94365600  3.32214800
H    -0.46349400  -0.13419000  2.44650900
H    -1.58346700  1.08371200  3.15993100
H    -1.55489500  0.79969100  1.40871500
C    4.32838800  -1.50407100  2.82413500
O    3.04442700  -1.60344100  0.84545200
C    5.07566800  2.10818300  -1.87249700
C    -1.68412300  3.13900500  -2.11430000
H    -0.62357000  2.23715500  -3.75312800
H    3.84658600  -2.27444100  3.43590800
H    5.12527900  -1.98502800  2.25366100
H    5.70530500  2.97548500  -1.66301400
H    5.60298900  1.18382300  -1.64359700
H    4.82089200  2.12920800  -2.93700100
H    -2.50022000  3.49616100  -2.73031500
C    -2.86558700  4.10450600  -0.11948100
F    -2.46536500  5.16923400  0.62061000
F    -3.74201900  4.56294900  -1.03441600
F    -3.55991800  3.29617500  0.72458900
H    4.41615800  -0.67223200  -3.42026500
H    4.73897300  -0.73664200  3.48131400
96
21-D
Pd   -0.87679300  0.30477300  0.24621600
C    -2.52413400  2.35222000  1.84225600
O    -2.20937800  1.96642000  0.69353500
C    -3.74772300  3.27038400  1.97827000
H    -4.47647500  2.74691700  2.60135600
H    -3.45303100  4.18240500  2.50197200
O    -1.96265800  2.05918000  2.94672200
Pd   -0.22263600  0.93313200  3.09697600
C    1.02967400  2.50342300  0.84723300
O    0.64075300  1.71485600  -0.06336500
C    1.92838600  3.64591400  0.35979000
H    2.82448300  3.18717500  -0.06537000
H    1.40801300  4.17204700  -0.44343900
O    0.79143700  2.45189600  2.08715300
C    0.30274800  -1.23506400  -0.11438400
C    1.56791300  -1.18095000  -0.70409600
C    -0.18659100  -2.45013700  0.39613000
C    2.35591700  -2.33374800  -0.77353800
H    1.94709200  -0.23666800  -1.08146100
C    0.62882000  -3.59132200  0.35778400
C    1.89508900  -3.53300900  -0.23053600
H    3.34065500  -2.29277200  -1.22863900
H    2.51862400  -4.41833500  -0.24568700
C    3.43485600  -2.81459400  2.92252700
C    4.42872500  -3.73311800  3.25668200
C    2.31125200  -2.61717300  3.73557100
C    4.30660600  -4.49659500  4.41542900
H    5.28742200  -3.85845800  2.60501400
C    2.17844000  -3.43380000  4.87841500
C    3.17229700  -4.35817900  5.21243800
H    5.07277100  -5.21516100  4.68656100
H    3.04820200  -4.97837700  6.09114100
N    -2.29744300  -1.22823200  0.49196800
C    -1.53176200  -2.38008800  1.06882300
N    1.56882100  -0.15680600  3.51321800
C    1.25351000  -1.61694000  3.31522100
H    -2.11833800  -3.29837600  0.96660600
H    -1.40949200  -2.17244100  2.13545700
C    -2.87883300  -1.60340200  -0.82347700
H    -3.62654600  -2.39333200  -0.68142300
H    -3.34483600  -0.72604300  -1.27067300
H    -2.08945200  -1.96872500  -1.48031100
C    -3.39167100  -0.84050800  1.41815600
H    -3.95537500  -0.01262900  0.99000000
H    -4.05952200  -1.69940900  1.56238300
H    -2.96115700  -0.55156200  2.37645000
H    1.07938700  -1.72326000  2.24855000
H    0.31307000  -1.79926700  3.81924400
C    1.92755800  0.17258700  4.91761300
H    2.17482900  1.23394000  4.96317800
H    1.08471000  -0.02704300  5.57172300
H    2.79890100  -0.41384900  5.22936200
C    2.67602600  0.27600200  2.62551000
H    2.42534600  0.03165000  1.59323200
H    2.82727800  1.34800400  2.71870800
H    3.60005200  -0.23439400  2.91088800
N    -4.35976800  3.60163300  0.71364300
C    -5.09676600  2.67054500  0.03835300
H    -3.92925000  4.33642500  0.17082300
O    -5.47662000  1.62603800  0.57148900
C    -5.41046700  3.00576900  -1.40351900
H    -5.36704600  4.07888600  -1.60629600
H    -4.67796900  2.49722600  -2.03980600
H    -6.40355300  2.62681700  -1.65105700
N    2.31933200  4.57746300  1.38766800
C    3.29462300  4.25410700  2.28432400
H    1.66615600  5.30693500  1.63374700
O    4.00796100  3.25904000  2.14363100
C    3.43567400  5.19282600  3.46413600
H    3.04552800  6.19295300  3.26133900
H    2.88398300  4.77259900  4.31213800
H    4.48780900  5.25866700  3.74511600
H    -0.79111400  0.19737600  -2.04467500
H    3.51576600  -2.26061700  1.99521200
O    -2.77101900  1.21930900  -2.69073900
C    -1.90373000  0.82987800  -3.45235600
O    -0.77583000  0.23099800  -3.03023600
C    -1.95371100  0.94456100  -4.95275800
H    -1.09048900  1.51250100  -5.31071900
H    -1.89944000  -0.05165600  -5.40116100
H    -2.87656700  1.43796800  -5.25408200
O    -1.32290600  -0.51079300  4.00690200
C    -1.65652700  -0.32038800  5.26019300
O    -1.25699100  0.60864100  5.96208100
C    -2.59720700  -1.39514400  5.77811400
H    -2.80223500  -1.23984500  6.83776100
H    -3.53468000  -1.36544400  5.21453800
H    -2.14928700  -2.37929600  5.62482400
C    0.17590000  -4.85110300  1.03730100
F    -0.95277000  -5.36348300  0.48180400
F    -0.11606200  -4.61967500  2.34506400
F    1.10594600  -5.82571500  1.00648200
C    0.92386400  -3.41810100  5.71548900
F    -0.16952600  -3.75505100  4.97881500
F    0.65360500  -2.20275400  6.25550800
F    0.97903000  -4.28843200  6.74318000
96
22-D
Pd   -0.15445900  1.12999400  -1.45548200
C    -3.05685600  1.41578600  -2.39946300
O    -1.98372200  0.74686200  -2.63030700
C    -4.33032700  0.55351700  -2.49241700
H    -5.14938200  1.01340500  -1.94096800
H    -4.63239600  0.48281500  -3.54577600
O    -3.15437900  2.61787500  -2.11532000
Pd   -0.66029000  -1.61022600  0.49687100
C    -2.37247100  0.80903200  0.64153800
O    -1.38710000  1.51175700  0.26409000
C    -3.61578900  1.58909800  1.06893400
H    -3.30171400  2.22887300  1.89878600
H    -3.88973700  2.22554600  0.22370800
O    -2.40853300  -0.45112500  0.70897100
C    1.56581900  1.46744000  -0.53852700
C    1.70983000  2.02668400  0.73494200
C    2.71207800  1.19167000  -1.30901100
C    2.98155000  2.29133800  1.24942600
H    0.83363900  2.25301600  1.33133800
C    3.98492900  1.47244800  -0.78742900
C    4.11889700  2.01721000  0.49298700
H    3.08638600  2.70884100  2.24553100
H    5.10559800  2.21791900  0.89090200
C    3.02621100  -1.58830200  1.59822000
C    3.74394400  -1.59946300  0.39933000
C    1.80286400  -2.26624800  1.68642800
C    3.24816000  -2.25013800  -0.73280600
H    4.69786200  -1.09373000  0.34988000
C    1.32444000  -2.95314500  0.54725900
C    2.03713300  -2.92401300  -0.66448700
H    3.82660100  -2.23715600  -1.64834600
H    0.49413400  -3.65958800  0.63578900
H    1.64093600  -3.45929100  -1.51886600
N    1.10035500  0.94086400  -3.13169800
C    2.46093000  0.54839400  -2.64502800
N    -0.33769400  -1.46681900  2.59267900
C    0.89360300  -2.27637900  2.89342900
H    3.20629400  0.79541400  -3.40691500
H    2.45141600  -0.53778000  -2.52926100
C    1.16079900  2.26284500  -3.80856200
H    1.77535000  2.18761000  -4.71454500
H    0.15019000  2.57250700  -4.07370900
H    1.59750300  2.99434000  -3.12888300
C    0.57242600  -0.08419400  -4.06176700
H    -0.42406400  0.21670000  -4.37978100
H    1.24003700  -0.18625100  -4.92623200
H    0.49513700  -1.02983800  -3.52699700
H    0.57645700  -3.30410300  3.08073800
H    1.36025400  -1.89838400  3.80239700
C    -1.51608200  -2.06401100  3.27666100
H    -2.37675700  -1.41307200  3.13469800
H    -1.70947100  -3.05316200  2.85806800
H    -1.30307700  -2.15621800  4.34830000
C    -0.16429900  -0.05357800  3.01823500
H    0.63924900  0.40060100  2.44699700
H    -1.09044000  0.48949200  2.85481600
H    0.08260700  -0.02613600  4.08516200
N    -4.07498700  -0.77406700  -1.94709700
C    -4.87540800  -1.34023500  -1.02067600
H    -3.10988900  -1.08678800  -2.02685600
O    -5.95282900  -0.82902100  -0.65912900
C    -4.38493500  -2.63172600  -0.40444300
H    -5.23768300  -3.29399700  -0.24497200
H    -3.63187800  -3.14021100  -1.00656900
H    -3.94275900  -2.39160700  0.56661900
N    -4.72858900  0.76583000  1.45952300
C    -4.69576800  0.09143200  2.63828300
H    -5.33723200  0.40963100  0.72481400
O    -3.81835000  0.28665300  3.48709700
C    -5.82582000  -0.89624600  2.84810600
H    -6.33474700  -1.14292500  1.91420900
H    -5.41840000  -1.80523500  3.29668200
H    -6.54985800  -0.47469600  3.55264500
H    -1.34633800  3.15777400  0.43386500
O    -1.02145900  3.34832700  2.72489000
C    -0.97124000  4.27347800  1.92675100
O    -1.18552600  4.12488700  0.61582300
C    -0.64997900  5.69908900  2.29768000
H    -1.43362200  6.36802700  1.93176500
H    -0.55316600  5.78996500  3.37882700
H    0.28590900  5.99866500  1.81595500
O    -1.03652700  -1.86578000  -1.49466800
C    -1.12707000  -3.10947100  -1.88550100
O    -0.98370800  -4.09240100  -1.14965000
C    -1.40398800  -3.25686700  -3.37236800
H    -1.89841500  -2.37373700  -3.77885700
H    -0.44980900  -3.38593900  -3.89509100
H    -2.00788500  -4.14877300  -3.54857400
C    3.63711600  -0.93200700  2.81140200
F    3.85316500  -1.84162700  3.79310500
F    2.83830100  0.02132300  3.34914400
F    4.81837900  -0.34993400  2.53606700
C    5.21310500  1.17866200  -1.59815400
F    5.26376000  1.90622800  -2.74232000
F    5.26072300  -0.13029600  -1.98773200
F    6.35523400  1.41929200  -0.92598700
96
TS2-D
Pd   -0.15138200  1.21103200  -1.38427700
C    -2.99463200  1.28792500  -2.41733200
O    -1.90158800  0.61320200  -2.47946400
C    -4.24280200  0.41953600  -2.66085500
H    -5.12461000  0.88871500  -2.22770300
H    -4.40042500  0.32831900  -3.74320000
O    -3.12332600  2.49875700  -2.19114300
Pd   -0.66696800  -1.47596600  0.34423200
C    -2.39728100  0.90217100  0.61776300
O    -1.39720900  1.61859400  0.28758500
C    -3.64165700  1.66311800  1.06897900
H    -3.35226400  2.23865100  1.95247000
H    -3.89486100  2.35664500  0.26344800
O    -2.43079000  -0.35645300  0.61183500
C    1.56292400  1.67288500  -0.50282200
C    1.71183500  2.30064100  0.73795900
C    2.70979300  1.35691500  -1.25589700
C    2.98401200  2.56138400  1.25327600
H    0.83810000  2.56704800  1.31973700
C    3.98558900  1.61971500  -0.73082300
C    4.12150700  2.21295600  0.52718600
H    3.08921500  3.03372800  2.22531100
H    5.10995200  2.40761300  0.92494400
C    3.20242400  -2.09424200  1.60024100
C    3.99710800  -2.05453900  0.44929100
C    1.82330000  -2.30313100  1.49493300
C    3.42425000  -2.22205200  -0.80942900
H    5.06304800  -1.88755900  0.54153800
C    1.23040000  -2.43111000  0.21839400
C    2.04739100  -2.38326500  -0.92403900
H    4.05171100  -2.19855000  -1.69191200
H    0.25157900  -3.29049000  -0.09385700
H    1.59847400  -2.50610600  -1.90388000
N    1.08527100  1.04840500  -3.05965000
C    2.46470500  0.70555500  -2.58913200
N    -0.17903600  -1.24348800  2.38381500
C    0.85598700  -2.29387200  2.64648900
H    3.19159200  0.98853100  -3.35713500
H    2.50439000  -0.37886000  -2.48396300
C    1.09212400  2.37485000  -3.73284400
H    1.69758100  2.32332000  -4.64672600
H    0.06868000  2.65214600  -3.98490400
H    1.51230100  3.11838400  -3.05624600
C    0.58887600  0.01476500  -3.99773000
H    -0.41215900  0.29134200  -4.32213600
H    1.26543500  -0.06648500  -4.85709200
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H    0.34210700  -3.25808600  2.68690500
H    1.31114300  -2.11277300  3.62097800
C    -1.38256800  -1.51046300  3.21368900
H    -2.10456200  -0.70531400  3.09692900
H    -1.83335800  -2.45390100  2.90175700
H    -1.08260600  -1.58058700  4.26610800
C    0.36852300  0.09698800  2.70611700
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H    -0.36118000  0.86491600  2.46062400
H    0.60273000  0.14351200  3.77568100
N    -4.07396500  -0.89913700  -2.06353300
C    -4.89847400  -1.35196800  -1.09530300
H    -3.12530500  -1.26807500  -2.09973400
O    -5.94542000  -0.76155900  -0.76834100
C    -4.47009400  -2.61966000  -0.38903500
H    -5.35724200  -3.18809700  -0.10684000
H    -3.81211100  -3.24101200  -0.99717700
H    -3.93294600  -2.32947700  0.51873900
N    -4.76676800  0.82131300  1.37888700
C    -4.82587700  0.16100900  2.56515700
H    -5.32158000  0.46026200  0.60492200
O    -4.02968300  0.37623700  3.48523300
C    -5.95886100  -0.83802700  2.69239500
H    -6.43534600  -1.04887400  1.73331900
H    -5.55976900  -1.76356000  3.11498600
H    -6.70475600  -0.45045800  3.39324800
H    -1.39934000  3.23569700  0.55401800
O    -1.08127900  3.34545100  2.85237400
C    -1.15596000  4.31130900  2.10529700
O    -1.34095300  4.20597300  0.78628700
C    -1.04231900  5.74447100  2.55858700
H    -1.92492200  6.30721100  2.24223000
H    -0.94092100  5.78504700  3.64230400
H    -0.17201300  6.21051600  2.08672400
O    -1.28850700  -2.17160800  -1.53797100
C    -1.11809000  -3.42907400  -1.68324400
O    -0.44411900  -4.14911500  -0.88310500
C    -1.72383200  -4.07627100  -2.90339500
H    -2.51425400  -3.45460500  -3.32323300
H    -0.93563100  -4.19934700  -3.65350900
H    -2.10529500  -5.06713000  -2.65186600
C    3.83848000  -1.85791600  2.94472700
F    3.57900600  -2.86731300  3.81111200
F    3.36475800  -0.72451500  3.52394900
F    5.17590700  -1.73171300  2.86679000
C    5.21467600  1.29249700  -1.52689900
F    5.30493800  2.04336100  -2.65650000
F    5.22792400  -0.00463100  -1.94351400
F    6.35510600  1.48750800  -0.83547700
96
23-D
Pd   -0.23897600  1.37992700  -1.33076900
C    -3.05391400  1.36316000  -2.39577000
O    -1.96206000  0.68357600  -2.43370100
C    -4.31717200  0.49544700  -2.55366100
H    -5.15252900  0.94498800  -2.01806400
H    -4.58458900  0.45606500  -3.61749500
O    -3.17994200  2.58656700  -2.25650800
Pd   -0.46871100  -1.37752800  0.32601700
C    -2.43420400  0.97369700  0.65772500
O    -1.50334500  1.78258700  0.30483300
C    -3.70723400  1.65055900  1.16413900
H    -3.42403700  2.25458500  2.03034800
H    -4.04795700  2.32470800  0.37393700
O    -2.37041700  -0.27464400  0.62365500
C    1.41985100  1.93931700  -0.40547300
C    1.50835000  2.71869600  0.75224300
C    2.59835300  1.49852600  -1.03327400
C    2.75486300  3.00950000  1.31236200
H    0.60793100  3.06676600  1.24548200
C    3.84539700  1.76868800  -0.44898700
C    3.92245300  2.52040000  0.72655600
H    2.81645600  3.60344100  2.21931900
H    4.88904400  2.72197800  1.17213700
C    3.33635600  -2.73430300  1.47444200
C    4.02259500  -2.97601800  0.28154300
C    1.98470400  -2.36324300  1.45213300
C    3.35661900  -2.86570400  -0.93643100
H    5.06922300  -3.25210800  0.31178600
C    1.32693700  -2.21530000  0.21826300
C    2.01187600  -2.48789600  -0.96922600
H    3.88727100  -3.06112000  -1.86250800
H    -0.40354800  -3.77752800  -0.19001700
H    1.50881800  -2.39924000  -1.92549600
N    1.09802400  1.11007900  -2.91797400
C    2.40896800  0.72022900  -2.30676200
N    0.08600400  -1.11732600  2.35127400
C    1.13024400  -2.14601800  2.66733400
H    3.21094000  0.87242700  -3.03654800
H    2.35826800  -0.34589600  -2.08437600
C    1.23510900  2.40068200  -3.64274800
H    1.91046400  2.27510100  -4.49876100
H    0.25341800  2.71855500  -3.99369600
H    1.63736300  3.15320500  -2.96569300
C    0.62849700  0.06319900  -3.85286300
H    -0.31532500  0.38432300  -4.28998500
H    1.37717100  -0.10194600  -4.63752200
H    0.44999700  -0.85790600  -3.30010900
H    0.60931400  -3.07541100  2.91486700
H    1.68430200  -1.82991500  3.55475300
C    -1.08529200  -1.29643000  3.24610700
H    -1.82097300  -0.51613400  3.06690000
H    -1.53936400  -2.26950600  3.05410700
H    -0.75243200  -1.24993700  4.29016800
C    0.65706100  0.23938500  2.54134400
H    1.55986000  0.33576600  1.94323500
H    -0.06582900  0.98387000  2.21654700
H    0.89665500  0.39023200  3.60085300
N    -4.08999000  -0.84606500  -2.03467900
C    -4.85288000  -1.37214000  -1.05157400
H    -3.12349200  -1.15105300  -2.11144800
O    -5.90940800  -0.84346300  -0.66191000
C    -4.33450600  -2.64464800  -0.41701600
H    -5.17387600  -3.21392100  -0.01701700
H    -3.77947800  -3.26625200  -1.12186700
H    -3.67028200  -2.36294900  0.40512500
N    -4.75604300  0.72961000  1.51686900
C    -4.70711200  0.04644200  2.69007300
H    -5.31384000  0.33663600  0.76154800
O    -3.88988800  0.30675300  3.57929900
C    -5.75223200  -1.04146600  2.84700900
H    -6.28229100  -1.24820400  1.91552800
H    -5.25742600  -1.95216300  3.19444800
H    -6.47050600  -0.74361300  3.61692900
H    -1.68722500  3.40061200  0.38587600
O    -1.44656500  3.89225800  2.64931900
C    -1.58482300  4.71985100  1.75979100
O    -1.71988300  4.39783300  0.47059900
C    -1.61990800  6.21090800  1.98625400
H    -2.57032200  6.61742200  1.62823400
H    -1.49857800  6.42976600  3.04645400
H    -0.82313700  6.69214500  1.41169500
O    -1.08820400  -2.12016400  -1.64979700
C    -1.15300900  -3.34186000  -1.85846900
O    -0.77795600  -4.24510200  -0.97295900
C    -1.63827200  -3.90047200  -3.15721200
H    -2.23762300  -3.15725300  -3.68097800
H    -0.76483500  -4.14838400  -3.77016700
H    -2.20648200  -4.81730900  -2.99373000
C    4.05887200  -2.84968500  2.78718600
F    3.42073600  -3.69172200  3.63993800
F    4.13536100  -1.65233400  3.42368600
F    5.31940200  -3.30447600  2.64977100
C    5.09950300  1.24841100  -1.08657500
F    5.33731100  1.82580800  -2.29546100
F    5.02929100  -0.08974400  -1.31987100
F    6.19830300  1.45802800  -0.33335700
96
24-D
Pd   -0.92021700  0.04051700  0.29589700
C    -2.46634500  1.79389800  2.28840900
O    -2.17310600  1.66151700  1.08483200
C    -3.61571800  2.73975400  2.65246900
H    -4.39708600  2.13599000  3.12066100
H    -3.26467900  3.46193700  3.39330700
O    -1.92277200  1.18629300  3.28224200
Pd   -0.00821200  0.27186100  3.10537100
C    0.97984500  2.22013500  0.96168200
O    0.64093500  1.42824300  0.02108400
C    1.86570700  3.39886100  0.53241700
H    2.81139200  2.98689700  0.17275500
H    1.39050500  3.92668800  -0.29717400
O    0.69741700  2.12861800  2.17839600
C    0.16089400  -1.50624000  -0.27360600
C    1.44605300  -1.45276800  -0.81777800
C    -0.43223400  -2.75069300  0.00824500
C    2.15792700  -2.63395700  -1.04819800
H    1.89546300  -0.49007900  -1.03890200
C    0.29188100  -3.92895800  -0.22193300
C    1.58706800  -3.86923600  -0.74412400
H    3.16251300  -2.59170200  -1.45760700
H    2.13938800  -4.78590500  -0.91094800
C    -0.01233000  -3.83357100  3.92418600
C    -1.27663700  -4.11504300  4.45044300
C    0.34000900  -2.51668000  3.59725200
C    -2.18543900  -3.07962400  4.66592700
H    -1.54122300  -5.13766700  4.69023500
C    -0.59250000  -1.47929500  3.78763800
C    -1.84355000  -1.76302800  4.34156400
H    -3.16425200  -3.30082400  5.08054500
H    -1.67474800  2.08011300  4.70449900
H    -2.55637200  -0.95890800  4.49558800
N    -2.45541600  -1.40987400  0.25489700
C    -1.80799100  -2.70991500  0.61449200
N    1.87561300  -0.66030500  3.23028700
C    1.65355600  -2.11824100  2.98288900
H    -2.45047400  -3.53557800  0.29155300
H    -1.73531700  -2.74977400  1.70309100
C    -3.00537100  -1.47819800  -1.12535800
H    -3.81925000  -2.21326200  -1.15990000
H    -3.37913700  -0.49495700  -1.40911700
H    -2.21707600  -1.77941800  -1.81485200
C    -3.55754900  -1.11655000  1.20079000
H    -4.06208500  -0.19713300  0.90674700
H    -4.27486700  -1.94671200  1.19266800
H    -3.14560700  -1.00529400  2.20159700
H    2.50609000  -2.68673200  3.36980000
H    1.61965600  -2.26339600  1.90143700
C    2.37202300  -0.44094700  4.61570500
H    2.39483400  0.62851600  4.82004300
H    1.69719600  -0.92481400  5.32081600
H    3.37828100  -0.86721700  4.71765100
C    2.87080000  -0.13139100  2.26991000
H    2.48528300  -0.24111700  1.25836300
H    3.06197800  0.92002700  2.47950600
H    3.80583400  -0.69829100  2.36533600
N    -4.16693300  3.42429300  1.50775600
C    -4.93838200  2.74186200  0.60811600
H    -3.65483300  4.22385700  1.16336200
O    -5.42111700  1.63839900  0.86823600
C    -5.15327300  3.42834300  -0.72272500
H    -4.99421700  4.50851000  -0.67268400
H    -4.44691000  3.00052000  -1.44280800
H    -6.16655400  3.22355800  -1.07275000
N    2.13408000  4.31311400  1.62019300
C    2.99677900  3.94349300  2.61626200
H    1.36878600  4.91482300  1.89127100
O    3.82712300  3.04625700  2.46412500
C    2.85107200  4.69693900  3.91985600
H    2.38940500  5.67975000  3.79437800
H    2.21730300  4.09280200  4.57945700
H    3.83011500  4.80675200  4.38870300
H    -0.76777000  0.38109300  -1.96097700
O    -2.65497400  1.66645700  -2.35222300
C    -1.81952900  1.37646600  -3.19078400
O    -0.74954400  0.60957900  -2.92040600
C    -1.85110100  1.81491700  -4.63097200
H    -0.95341000  2.39637500  -4.85964500
H    -1.84951200  0.93888900  -5.28567300
H    -2.74059700  2.41587900  -4.81423500
O    0.57408800  2.32632200  5.41795500
C    -0.38500200  2.94968400  5.84637300
O    -1.64326200  2.74806200  5.44182600
C    -0.28910000  4.04632000  6.87736400
H    -0.51522100  5.00731500  6.40424500
H    -1.02571500  3.88981300  7.66934300
H    0.71598800  4.07592600  7.29622500
C    -0.33740300  -5.26429800  0.05748400
F    -1.34009000  -5.53402800  -0.82166000
F    -0.90338500  -5.32286100  1.29142700
F    0.54019900  -6.28314100  -0.02248000
C    0.98271900  -4.94387400  3.74307100
F    2.00911000  -4.84111900  4.63022100
F    1.55773200  -4.92984300  2.51155700
F    0.44055700  -6.16603600  3.91002700
96
19'-D
Pd   -2.05788000  0.32959300  0.41691500
C    -2.46746600  -1.69933400  -1.80382200
O    -2.96589800  -1.10471800  -0.81298900
C    -3.47929700  -2.36482300  -2.74985600
H    -3.41743500  -1.84299100  -3.70778200
H    -3.19307300  -3.40574900  -2.91184600
O    -1.24576600  -1.78179000  -2.11736500
Pd   0.27995200  -1.17208200  -0.81729400
C    -1.18491500  -2.25715100  1.56659000
O    -1.77196900  -1.16008400  1.80959000
C    -1.50201200  -3.36553200  2.57453700
H    -1.61636100  -2.89167500  3.55151900
H    -2.46743600  -3.79527100  2.29500600
O    -0.40909800  -2.54078600  0.60892500
C    -1.33890600  2.07483600  1.70917000
C    -0.80665700  1.93181000  3.00638900
C    -0.60070500  2.73611000  0.70366900
C    0.41288800  2.50145000  3.33664000
H    -1.39756600  1.40727700  3.74916500
C    0.64811600  3.28930300  1.04695300
C    1.12614200  3.19903500  2.35663400
H    0.81173400  2.42300500  4.34163700
H    2.07006100  3.66773400  2.60792700
C    5.52931400  -0.07937800  -0.14881500
C    6.69726300  0.31222000  0.51265100
C    4.27471900  0.42866100  0.25108000
C    6.64665200  1.21919400  1.56871100
H    7.64998500  -0.08584200  0.18724000
C    4.26035200  1.38124100  1.27846100
C    5.42249400  1.76889100  1.94186000
H    7.56067200  1.51088400  2.07488200
H    3.31874200  1.83781400  1.55473600
H    5.36943000  2.50535400  2.73713500
N    -2.28842000  1.89458700  -0.94677600
C    -1.09173300  2.76505700  -0.72700000
N    2.04647500  -0.85563100  0.33300400
C    2.96513600  0.06706100  -0.42683500
H    -1.31225000  3.78391900  -1.06457400
H    -0.29978300  2.36084100  -1.35947100
C    -3.56019600  2.62693300  -0.70183000
H    -3.63591600  3.44725900  -1.42437100
H    -4.38284300  1.92773900  -0.83927300
H    -3.59102800  3.01394100  0.31428100
C    -2.28093800  1.42971900  -2.36247100
H    -3.18986300  0.86341400  -2.55612700
H    -2.25909400  2.31152300  -3.01396500
H    -1.39136300  0.82876800  -2.53725200
H    2.39696400  0.97612300  -0.60718700
H    3.13386800  -0.40773700  -1.38797300
C    2.65165900  -2.19981500  0.51013500
H    1.94123400  -2.82202900  1.04604300
H    2.86665200  -2.62809100  -0.46598000
H    3.57852300  -2.12042300  1.08753000
C    1.66044900  -0.31040300  1.65514900
H    1.16834000  0.64620000  1.51036700
H    0.99264600  -1.00840500  2.15122700
H    2.54387200  -0.18430700  2.28699400
N    -4.83153200  -2.28482300  -2.24363200
C    -5.45281300  -1.06133500  -2.18628100
H    -5.05419800  -2.92562700  -1.49387800
O    -5.09813300  -0.11962700  -2.89792100
C    -6.56158900  -0.93516100  -1.17195100
H    -7.02620700  -1.89397400  -0.92723200
H    -6.10704300  -0.51455200  -0.26265100
H    -7.31852300  -0.24112900  -1.54100600
N    -0.51607600  -4.41547500  2.63275800
C    0.73925300  -4.13998200  3.07489900
H    -0.70558600  -5.29527700  2.17738600
O    1.03954700  -3.01796700  3.49252100
C    1.73873300  -5.27415400  3.00223400
H    1.26696700  -6.25421500  2.90426700
H    2.39307200  -5.11501300  2.13872900
H    2.36103300  -5.25557700  3.89871400
H    -2.46831900  1.98246800  1.71069000
O    -4.65411400  0.37112700  1.27804600
C    -4.94734400  1.38881800  1.96464300
O    -4.11858500  2.24277000  2.40720600
C    -6.43240300  1.65542500  2.23112700
H    -6.85896400  2.15917300  1.35522200
H    -6.97769500  0.71854000  2.36974900
H    -6.57298700  2.30400300  3.09869800
O    0.72787000  0.29815400  -2.13292500
C    1.39623000  -0.02613500  -3.21207800
O    1.88037200  -1.13605300  -3.43244200
C    1.53390500  1.14099000  -4.17486100
H    2.21094400  0.88372300  -4.98978500
H    0.55069400  1.39386000  -4.58422600
H    1.90229200  2.02146700  -3.64130700
C    1.48387000  4.00308600  0.01520800
F    0.81313900  5.02501200  -0.56177400
F    1.85574200  3.17168500  -0.99929100
F    2.61878800  4.50558100  0.53491600
C    5.67373800  -0.97823100  -1.35240200
F    5.16915500  -0.39751600  -2.46984300
F    5.02881800  -2.16235900  -1.21107900
F    6.96250900  -1.27518500  -1.61776700
96
TS1'-D
Pd   -2.07820900  0.30584700  0.40105200
C    -2.48036300  -1.71888500  -1.81147100
O    -2.98391800  -1.11352800  -0.82952800
C    -3.48824200  -2.38340100  -2.76154600
H    -3.40699600  -1.87556200  -3.72548700
H    -3.21348000  -3.43002000  -2.90612100
O    -1.25646800  -1.81335400  -2.11221500
Pd   0.27075900  -1.19249200  -0.81742000
C    -1.20552800  -2.27597600  1.56988300
O    -1.82105100  -1.19223200  1.79868700
C    -1.50673500  -3.38442500  2.58342100
H    -1.62688800  -2.90696800  3.55797400
H    -2.46616800  -3.82943900  2.30743200
O    -0.41273700  -2.54986000  0.62301700
C    -1.31085100  1.97265100  1.67311500
C    -0.80100700  1.82571000  2.97869000
C    -0.58208200  2.69387200  0.70153700
C    0.38182600  2.44604500  3.35085800
H    -1.38102100  1.25532600  3.69571100
C    0.63445400  3.28929000  1.08311500
C    1.08761200  3.19120100  2.40182000
H    0.76028400  2.36357300  4.36341900
H    2.00790800  3.68947600  2.68231500
C    5.51271000  -0.04457400  -0.15267300
C    6.67500700  0.36714200  0.50658600
C    4.25148700  0.45069100  0.24218800
C    6.61179200  1.28188600  1.55523400
H    7.63303900  -0.02134700  0.18521100
C    4.22382500  1.41124900  1.26192200
C    5.38034400  1.81882900  1.92309500
H    7.52156400  1.58942600  2.05967500
H    3.27616400  1.85801300  1.53364500
H    5.31723500  2.56101600  2.71230300
N    -2.26080500  1.88054000  -0.96683000
C    -1.04427300  2.72033500  -0.73765900
N    2.03760300  -0.85981700  0.32620900
C    2.94757400  0.06948800  -0.43598600
H    -1.23042900  3.74064900  -1.09114700
H    -0.25227800  2.28819700  -1.35238000
C    -3.51221600  2.64698300  -0.72377400
H    -3.56594900  3.47022200  -1.44521000
H    -4.35455300  1.97126000  -0.86054000
H    -3.53170400  3.03329100  0.29290000
C    -2.26078600  1.41912600  -2.38293800
H    -3.17920900  0.86885800  -2.57861200
H    -2.22199900  2.30099900  -3.03378300
H    -1.38268700  0.80188600  -2.55847000
H    2.37015800  0.97194500  -0.62142900
H    3.12393300  -0.40793700  -1.39431500
C    2.65231900  -2.19930400  0.50492000
H    1.94512700  -2.82562600  1.04068900
H    2.87067100  -2.62714500  -0.47063300
H    3.57811100  -2.11311500  1.08308700
C    1.64938800  -0.31428800  1.64707200
H    1.15457800  0.64022900  1.49944800
H    0.98238800  -1.01311200  2.14323900
H    2.53202600  -0.18435500  2.27932800
N    -4.84619700  -2.28033500  -2.27523900
C    -5.45684000  -1.05115100  -2.24598900
H    -5.09060300  -2.91134100  -1.52407200
O    -5.07646000  -0.12002800  -2.95803000
C    -6.59440400  -0.90588800  -1.26550900
H    -7.06531700  -1.86018300  -1.01548500
H    -6.17141600  -0.46576100  -0.35109000
H    -7.34098100  -0.22132000  -1.67171300
N    -0.50620200  -4.42013300  2.64788700
C    0.74434800  -4.12609400  3.09186300
H    -0.68093200  -5.30260500  2.19171900
O    1.02833800  -2.99982100  3.50920700
C    1.75948500  -5.24665700  3.02191100
H    1.30048300  -6.23380000  2.93463500
H    2.40601500  -5.08596800  2.15279200
H    2.38696600  -5.21226500  3.91423900
H    -2.46742400  1.89981000  1.69431800
O    -4.72539500  0.42207900  1.23630000
C    -4.91168500  1.42007100  1.97908800
O    -4.00671200  2.22395200  2.37856100
C    -6.34833800  1.74716200  2.39654700
H    -6.81195500  2.35210500  1.60799100
H    -6.93841700  0.83395500  2.50511300
H    -6.37367000  2.32398700  3.32371300
O    0.72518800  0.25642600  -2.15535100
C    1.39731500  -0.08389600  -3.22733400
O    1.88490400  -1.19585200  -3.42875800
C    1.53594600  1.06792200  -4.20829700
H    2.20841400  0.79542800  -5.02202500
H    0.55228500  1.32017100  -4.61680500
H    1.91170400  1.95437800  -3.68975400
C    1.47164600  4.03871000  0.07874700
F    0.79119600  5.05643300  -0.49433600
F    1.87715500  3.22974200  -0.94106200
F    2.58729400  4.55564800  0.62575500
C    5.66949900  -0.95179700  -1.34847400
F    5.15946700  -0.38706400  -2.47174000
F    5.03858200  -2.14219100  -1.19758300
F    6.96208600  -1.23555500  -1.60969600
96
TS2'-D
Pd   -0.66131000  1.44679700  0.22088600
C    -2.27025900  -0.02434500  -1.94484800
O    -2.32986400  0.85927200  -1.06333300
C    -3.23157400  0.08996900  -3.13564800
H    -2.63778600  0.40856300  -3.99734500
H    -3.65200700  -0.89104100  -3.36240500
O    -1.46250000  -1.01164900  -2.00187600
Pd   -0.30426400  -1.58952000  -0.37912900
C    -2.32778400  -0.49409000  1.70434100
O    -1.75538100  0.64106700  1.84645100
C    -3.57424900  -0.73220000  2.55969300
H    -3.31648400  -0.53526900  3.60208700
H    -4.32332900  0.00071100  2.24716000
O    -1.97370400  -1.41591000  0.93679100
C    0.87810300  1.99098500  1.32172300
C    0.92100600  2.01932200  2.71720000
C    2.03345300  2.27510700  0.57584300
C    2.12632500  2.28524100  3.37203800
H    0.02715500  1.79588400  3.29066500
C    3.24380500  2.51833400  1.24173600
C    3.28956200  2.51924400  2.63818100
H    2.16469300  2.29417900  4.45700800
H    4.23010900  2.70298800  3.14310300
C    3.68050300  -1.32568900  -0.98967800
C    3.82390300  -0.63824900  -2.20253300
C    2.49084400  -2.00498800  -0.71922600
C    2.78192400  -0.59776500  -3.13164900
H    4.75264200  -0.12120200  -2.40861000
C    1.41964700  -1.94624100  -1.64404900
C    1.57510900  -1.22795000  -2.84351300
H    2.91500500  -0.05737800  -4.06257300
H    0.77372000  -2.96584600  -1.69376100
H    0.74688900  -1.18824700  -3.54298400
N    0.43197900  2.47763600  -1.25070700
C    1.87092600  2.23329500  -0.91926500
N    0.95122500  -2.30185700  1.15467200
C    2.18405400  -2.83690500  0.49751100
H    2.49813700  2.95912500  -1.44822900
H    2.11969200  1.24136000  -1.29937200
C    0.10888600  3.92600400  -1.14551600
H    0.68228000  4.48612900  -1.89514900
H    -0.95697600  4.06123200  -1.33063200
H    0.35921000  4.28560100  -0.14866100
C    0.14069000  2.02051300  -2.62906600
H    -0.88688500  2.27859600  -2.88504000
H    0.82910300  2.50787200  -3.33099800
H    0.27460400  0.94260500  -2.68074600
H    1.95518200  -3.84809700  0.14876300
H    2.98884800  -2.89194400  1.23117700
C    0.27572600  -3.37520100  1.92654200
H    -0.54139000  -2.94684700  2.50292600
H    -0.12822600  -4.10458800  1.22537500
H    1.00301700  -3.83768000  2.60490900
C    1.31276900  -1.17587300  2.04933300
H    1.88646800  -0.43824800  1.49545300
H    0.40562100  -0.71068100  2.42495700
H    1.91199800  -1.55420300  2.88574100
N    -4.29044500  1.04477300  -2.90955100
C    -4.03323600  2.38780700  -2.89365700
H    -5.06968100  0.72594300  -2.35028700
O    -2.99897400  2.86887000  -3.35929300
C    -5.12808300  3.23035300  -2.27296900
H    -6.10646700  2.98408300  -2.69657800
H    -5.16839200  3.02893700  -1.19698300
H    -4.91251200  4.28536600  -2.44021000
N    -4.08694000  -2.07549500  2.41970700
C    -3.32674000  -3.11601100  2.88581000
H    -4.64127600  -2.25567400  1.59381800
O    -2.44165200  -2.93862800  3.72452900
C    -3.61623800  -4.46755800  2.27568200
H    -4.65260800  -4.56560700  1.94225300
H    -2.95969600  -4.58618300  1.40416200
H    -3.38415900  -5.25190600  2.99738500
H    -2.59844600  2.08060900  2.16281900
O    -4.70091800  2.14621800  1.12658900
C    -4.07359300  3.11686400  1.52376200
O    -2.90840900  3.02497000  2.17349500
C    -4.50079000  4.54705000  1.31544500
H    -4.31816200  5.14132000  2.21332100
H    -3.90311900  4.97782800  0.50489300
H    -5.55415000  4.58521400  1.03991000
O    -1.31823200  -4.25949500  -0.61985400
C    -0.62736800  -4.86185300  -1.47362500
O    0.48767100  -4.44824600  -1.95447600
C    -1.12589200  -6.19379800  -2.03562000
H    -1.91834100  -6.60878800  -1.40990000
H    -1.52315700  -6.03030200  -3.04365100
H    -0.30226300  -6.90767600  -2.12149600
C    4.79674200  -1.28765100  0.02024600
F    5.16329600  -2.53103500  0.41755500
F    4.42134400  -0.62174700  1.14341500
F    5.90060700  -0.68066600  -0.45090500
C    4.49032200  2.79298700  0.45318700
F    4.42408000  3.98376800  -0.19919500
F    4.69962000  1.85499300  -0.51109900
F    5.59900400  2.82370600  1.21704900
48
21-M
Pd   -1.05121800  0.03904400  -0.56126600
C    -1.75792800  -2.61973400  -1.23811200
O    -0.69992100  -1.84383000  -1.21281300
C    -3.06021900  -1.99574700  -0.72189800
H    -3.60636000  -1.58521400  -1.57498600
H    -3.66867500  -2.76366000  -0.24318700
O    -1.74959600  -3.75913500  -1.68386400
C    3.11171600  0.02102400  0.84729700
C    3.33183100  -0.74283400  2.00315600
C    1.92135600  0.76183000  0.70877800
C    2.39831900  -0.77435700  3.03279100
H    4.25191700  -1.30815600  2.09478600
C    1.01492100  0.74767300  1.78175500
C    1.23547500  -0.01222300  2.92591000
H    2.58778400  -1.37415600  3.91650500
H    0.12549900  1.36193100  1.69979800
H    0.50844300  -0.00217000  3.73151200
N    0.67515500  0.84815200  -1.49179600
C    1.51520100  1.59422600  -0.49015200
H    0.89143700  2.41684000  -0.14193700
H    2.37264300  2.01004600  -1.01870100
C    0.19831600  1.81887300  -2.51193800
H    1.05437200  2.29026800  -3.00919800
H    -0.40078100  1.28781500  -3.25231500
H    -0.41202200  2.57551100  -2.02164300
C    1.45147100  -0.22218800  -2.16253200
H    0.81104700  -0.71645700  -2.88992000
H    2.32253400  0.21407500  -2.66124800
H    1.77154900  -0.95936300  -1.43196400
N    -2.79813600  -0.87724900  0.21125700
C    -2.55044800  -1.26058000  1.56852900
H    -3.41302800  -0.04225600  0.12137900
O    -2.25777500  -2.40884800  1.83303100
C    -2.68231200  -0.15267100  2.58140400
H    -1.87959400  0.57531700  2.44446300
H    -3.62695300  0.38129800  2.45144500
H    -2.61894800  -0.57917700  3.58155100
O    -1.45604700  1.95941500  0.07295500
C    -2.67898200  2.38554900  0.18233700
O    -3.70328600  1.69133500  0.05665500
C    -2.77570400  3.86694000  0.49413400
H    -2.35119100  4.44219100  -0.33422400
H    -3.81469200  4.15769700  0.64840600
H    -2.18632500  4.09648300  1.38611800
C    4.21295700  -0.07115200  -0.18243800
F    4.23568300  0.94445600  -1.07659800
F    4.12469000  -1.21851200  -0.90259700
F    5.43022900  -0.08710900  0.40625500
48
22-M
Pd   -0.00440200  0.34673600  0.12728500
C    2.16046600  -0.23388500  -1.65080400
O    1.91823800  0.42663600  -0.56359300
C    3.66132200  -0.36040500  -1.98072900
H    3.85041600  -1.42060100  -2.16379300
H    3.85974200  0.17806700  -2.91013100
O    1.34005900  -0.76378900  -2.40089500
C    -2.89242600  -0.51663700  0.04729700
C    -3.66021600  0.59574200  -0.25951700
C    -1.95260700  -0.46919700  1.11934100
C    -3.53191000  1.78226000  0.47837900
H    -4.36378400  0.54478200  -1.08073900
C    -1.84905400  0.73659300  1.85245300
C    -2.63607000  1.85385200  1.53145500
H    -4.14443800  2.63903300  0.22011200
H    -1.20542100  0.77533800  2.72404600
H    -2.52568100  2.76428400  2.10776500
N    0.30318600  -1.42926800  1.19415500
C    -1.12853100  -1.67342800  1.58221700
H    -1.20331900  -1.79052900  2.66555400
H    -1.47078800  -2.59630700  1.12353500
C    1.18716600  -1.18328200  2.35888500
H    1.21752300  -2.07537500  2.99603000
H    2.18760600  -0.96713200  1.98493500
H    0.81704000  -0.33736300  2.93828000
C    0.85668200  -2.53437700  0.37085400
H    1.89208900  -2.29958500  0.12805200
H    0.81787300  -3.46676500  0.94715600
H    0.27029600  -2.63205200  -0.53909000
N    4.55930000  0.12220500  -0.95337100
C    4.61028800  -0.49209700  0.25833600
H    4.85006000  1.08776300  -1.00267600
O    4.08695100  -1.59210300  0.46259700
C    5.33818500  0.26429800  1.34975900
H    6.05401100  0.99189100  0.95994200
H    4.59666000  0.79959900  1.95313100
H    5.85298600  -0.44622500  1.99843200
O    -0.52404700  1.99654900  -0.92057900
C    -0.31292400  3.12268200  -0.29532000
O    0.19391100  3.22714200  0.82542300
C    -0.80755900  4.33555800  -1.06829600
H    -0.41320700  5.25115700  -0.62549600
H    -0.52216600  4.27154100  -2.12091500
H    -1.90172800  4.35998500  -1.02411000
C    -3.07019800  -1.77531400  -0.76063600
F    -3.47445900  -2.81322400  0.01510100
F    -1.91158800  -2.16487400  -1.34889100
F    -3.98142900  -1.63318600  -1.73802000
48
TS-M
Pd   -0.46113400  0.73995300  0.03957300
C    -2.79902300  -0.13385300  1.42089600
O    -2.45550600  0.22806300  0.22885000
C    -4.27743200  -0.53532800  1.57590700
H    -4.29966000  -1.44598300  2.17716700
H    -4.78682700  0.25040300  2.13982000
O    -2.06874600  -0.17838400  2.41748700
C    3.56977100  -0.38963600  0.10234900
C    4.23664600  0.54110500  0.90689100
C    2.28065600  -0.11703300  -0.36913200
C    3.61217500  1.73253200  1.27047500
H    5.23703000  0.31943700  1.25815700
C    1.65622600  1.10619700  -0.03617900
C    2.32765900  2.00740800  0.80759500
H    4.12941700  2.44022400  1.90946500
H    0.96901200  1.86614600  -0.89023200
H    1.84689100  2.94304500  1.07492700
N    0.12994600  -1.24344300  -0.31403800
C    1.40815900  -1.11236900  -1.08730900
H    1.14717700  -0.73295300  -2.07920300
H    1.85785900  -2.09945600  -1.20666100
C    -0.87419300  -1.97701000  -1.12259600
H    -0.47058900  -2.95972200  -1.39537200
H    -1.79017400  -2.10180400  -0.54908200
H    -1.08979400  -1.40819900  -2.02793700
C    0.36073800  -1.95722700  0.97033700
H    -0.55552600  -1.92364000  1.55702900
H    0.65259500  -2.99411200  0.76766800
H    1.15534500  -1.45966700  1.52489700
N    -4.98798400  -0.76097600  0.33544800
C    -4.67580300  -1.83477500  -0.43789100
H    -5.43503500  0.02975700  -0.10469800
O    -3.94438800  -2.74213600  -0.03090500
C    -5.27107800  -1.84440000  -1.83096200
H    -6.13396900  -1.18221600  -1.93324700
H    -4.50114600  -1.52276800  -2.54056700
H    -5.55977000  -2.86459400  -2.08995700
O    -0.99023600  2.74958600  0.14329400
C    -0.40718200  3.45176500  -0.74701800
O    0.54354100  3.02383800  -1.47545200
C    -0.87010200  4.87479600  -0.93837100
H    -0.01879800  5.54993600  -0.81867900
H    -1.24249900  4.99256600  -1.95997900
H    -1.65546300  5.12986000  -0.22821400
C    4.23340000  -1.70435800  -0.20785600
F    4.26281400  -1.95326200  -1.53985100
F    3.56930100  -2.74517400  0.36101500
F    5.50359000  -1.76020500  0.23611200
48
23-M
Pd   0.40615300  0.62614300  -0.21836800
C    3.03833200  -0.05647000  -1.29271600
O    2.54951100  0.26212400  -0.15027700
C    4.52645700  -0.46042400  -1.29971000
H    4.60950000  -1.38651100  -1.87107100
H    5.09468200  0.30888500  -1.82954100
O    2.43598900  -0.07469400  -2.38040100
C    -3.69686900  -0.32423800  -0.00305200
C    -4.37969900  0.81964300  -0.42610400
C    -2.29686000  -0.32154200  0.07776300
C    -3.66558000  1.96314400  -0.77857200
H    -5.46129400  0.80747600  -0.48355400
C    -1.57761300  0.83864600  -0.26587400
C    -2.27012200  1.97228400  -0.70376900
H    -4.19750300  2.84709800  -1.11670800
H    -0.33898600  2.01887200  1.61995300
H    -1.72600300  2.86418900  -0.99881200
N    -0.11834100  -1.40784500  -0.12293300
C    -1.46468800  -1.48937300  0.53276500
H    -1.30229300  -1.43478300  1.61313600
H    -1.91239200  -2.46288600  0.31252800
C    0.86780200  -2.20643300  0.64562300
H    0.52192700  -3.24568700  0.70992500
H    1.84027100  -2.17098300  0.16003000
H    0.95816300  -1.79112000  1.65002000
C    -0.19638800  -1.92026100  -1.51967800
H    0.74805200  -1.71214800  -2.02178800
H    -0.39749800  -2.99837600  -1.50303500
H    -1.00335300  -1.40655300  -2.04218900
N    5.11088300  -0.66240100  0.01022000
C    4.75984000  -1.74833500  0.75056000
H    5.43516100  0.15526800  0.50574700
O    4.13797600  -2.70010100  0.27035500
C    5.18076400  -1.71674200  2.20674800
H    5.99823600  -1.01804700  2.40019600
H    4.31887400  -1.41780000  2.81309100
H    5.47649500  -2.72056400  2.51675500
O    0.80121700  2.75561200  -0.24571800
C    0.50268100  3.44856000  0.73644400
O    -0.13215200  2.96641200  1.79136600
C    0.81837400  4.90741300  0.81863700
H    -0.11683600  5.47357900  0.86021700
H    1.37007600  5.11181200  1.73973500
H    1.40048400  5.21179100  -0.04890800
C    -4.46695200  -1.56509900  0.34730000
F    -4.14188400  -2.02980400  1.58152200
F    -4.20821800  -2.58198500  -0.51716500
F    -5.80143200  -1.37308300  0.33646300
48
22'-M
Pd   -0.49929300  0.42703100  0.06119400
C    -3.00330700  0.38180700  1.36765200
O    -2.00492500  -0.41357200  1.10141800
C    -2.80909900  1.86465300  1.08543500
H    -3.72701200  2.22568800  0.61168600
H    -2.72833600  2.37547400  2.05700300
O    -4.06156100  -0.05147200  1.84083900
C    3.66245500  0.09661700  -0.03660000
C    4.16242100  1.33650700  0.38059500
C    2.39831300  0.01191500  -0.63675700
C    3.41241600  2.50081500  0.22282200
H    5.14380100  1.38239200  0.83647900
C    1.67861100  1.20503500  -0.83678200
C    2.16442100  2.43885400  -0.39292500
H    3.81186500  3.44919700  0.56477900
H    0.78233100  1.22949800  -1.48206600
H    1.55496300  3.31807000  -0.56329700
N    0.51359300  -1.45763700  -0.09103900
C    1.69513100  -1.27825600  -0.99138800
H    1.31046000  -1.20738900  -2.01201900
H    2.33926600  -2.15760600  -0.93435800
C    -0.42060700  -2.46176200  -0.65473700
H    0.07780200  -3.43449400  -0.74569700
H    -1.27825000  -2.54450300  0.01202400
H    -0.76023100  -2.12919000  -1.63630400
C    0.91959300  -1.86439000  1.27697400
H    0.02519600  -1.91091300  1.89806400
H    1.40797600  -2.84482900  1.25245300
H    1.60855700  -1.12896800  1.68965400
N    -1.63089800  2.07182200  0.25175900
C    -1.50687600  3.10379000  -0.60203500
O    -0.59656700  3.16472700  -1.45299000
C    -2.52456100  4.23446600  -0.49961600
H    -3.48459500  3.92476300  -0.92761300
H    -2.70612200  4.53817700  0.53520800
H    -2.14875000  5.08413000  -1.06981300
O    -4.01552500  -1.13306700  -1.17880200
C    -4.13576800  -2.23556700  -0.66866200
O    -4.26186800  -2.44547200  0.64463500
C    -4.14331100  -3.52986400  -1.44835600
H    -3.26655800  -4.12695100  -1.17789900
H    -5.02803000  -4.11997100  -1.19422600
H    -4.12664200  -3.32053300  -2.51735900
H    -4.20369100  -1.57301000  1.13117700
C    4.51157800  -1.13431000  0.15423100
F    4.71261000  -1.78657700  -1.01662600
F    3.93410600  -2.02980700  0.99553300
F    5.72436200  -0.84614600  0.66245400
48
TS'-M
Pd   0.50750400  0.43587700  -0.39624200
C    3.24665200  0.59947800  -1.10595200
O    2.27306700  -0.24875400  -1.19319300
C    2.88184100  2.05987500  -0.80775800
H    3.68564400  2.50652600  -0.21944000
H    2.83618900  2.59195900  -1.76804900
O    4.43501000  0.27900700  -1.27144700
C    -3.62840700  0.13043200  0.11268400
C    -4.18606600  1.32801800  -0.35008100
C    -2.25658900  0.04483800  0.38013800
C    -3.37798600  2.43949900  -0.57826800
H    -5.25058700  1.37809900  -0.54368700
C    -1.43788000  1.18513700  0.19523200
C    -2.01376000  2.36364500  -0.31065500
H    -3.81578000  3.35868200  -0.95265100
H    -0.48576200  1.61000700  0.97184100
H    -1.38190200  3.23500200  -0.44733300
N    -0.48489000  -1.43512900  -0.36551200
C    -1.53506300  -1.24526900  0.68550500
H    -1.01591700  -1.16187800  1.64443700
H    -2.18313900  -2.12251600  0.72243600
C    0.47275000  -2.49146300  0.03669500
H    -0.04434700  -3.45371200  0.13657100
H    1.25119700  -2.56254600  -0.72234000
H    0.93634100  -2.21667300  0.98410400
C    -1.08971500  -1.76943300  -1.67666400
H    -0.29568200  -1.83066500  -2.42134500
H    -1.61483800  -2.73024700  -1.61919800
H    -1.79414100  -0.99079800  -1.96661400
N    1.59526400  2.10186700  -0.12581300
C    1.34396100  2.79724200  0.97092600
O    0.28766200  2.59025300  1.65813300
C    2.30024400  3.86811800  1.44838500
H    3.17138700  3.40206600  1.92123300
H    2.65568500  4.49028800  0.62407400
H    1.79549900  4.48953600  2.18707600
O    3.52681100  -1.27658900  1.43112200
C    3.94225000  -2.25691600  0.83117800
O    4.51855700  -2.21708800  -0.36978400
C    3.84115200  -3.66907700  1.36156900
H    3.13449500  -4.23790100  0.74827800
H    4.80856500  -4.17342500  1.29323900
H    3.49527800  -3.65608000  2.39474900
H    4.50220900  -1.27863600  -0.73024800
C    -4.51603700  -1.07574100  0.26905300
F    -4.40327000  -1.63313600  1.49886300
F    -4.19655500  -2.05053400  -0.62339300
F    -5.81808000  -0.78627800  0.08216200
48
23'-M
Pd   0.04772000  -0.48306400  -0.04515100
C    2.81409500  -1.29138700  -0.36753200
O    1.73106900  -1.82345700  0.05286100
C    2.77216900  0.19510700  -0.76171600
H    3.71329600  0.66024600  -0.47203900
H    2.67558900  0.24400100  -1.85314500
O    3.88969700  -1.91229200  -0.51000900
C    -3.95045300  0.84634300  -0.17218600
C    -3.93250000  2.09099200  -0.80930200
C    -2.75347700  0.15722800  0.06697800
C    -2.72107300  2.64051300  -1.22073400
H    -4.86324900  2.61607500  -0.98589500
C    -1.52284100  0.72305600  -0.32545500
C    -1.52369900  1.95847800  -0.98561800
H    -2.70894400  3.60056500  -1.72723900
H    -0.07860600  1.85589900  1.05095600
H    -0.58884000  2.39873500  -1.31822200
N    -1.48171600  -1.91638200  0.16233700
C    -2.66652400  -1.19472300  0.72640100
H    -2.49358700  -1.07806200  1.80007300
H    -3.56387900  -1.80640800  0.59629500
C    -1.04926800  -3.00643100  1.06730300
H    -1.84655700  -3.75238200  1.17273900
H    -0.15549800  -3.47170400  0.65261200
H    -0.81002100  -2.58663800  2.04491100
C    -1.81471000  -2.47669400  -1.17261200
H    -0.91994400  -2.92455200  -1.60594800
H    -2.59473600  -3.24186200  -1.07277400
H    -2.17079500  -1.67754400  -1.82199600
N    1.61726000  0.84319400  -0.14226800
C    1.72775600  1.95570700  0.50047400
O    0.68575300  2.46022900  1.16037000
C    2.96076400  2.80462000  0.58187900
H    3.80597000  2.22715600  0.96566400
H    3.23153900  3.16547700  -0.41485800
H    2.77005200  3.65812900  1.23104100
O    5.50716000  0.64513500  0.90305400
C    6.38652900  0.19422500  0.17631200
O    6.19989200  -0.79504800  -0.68632300
C    7.80527700  0.71246700  0.16701500
H    8.49087600  -0.08440900  0.47054600
H    8.08557100  1.01332400  -0.84652900
H    7.89966900  1.55848200  0.84696100
H    5.25394600  -1.17061600  -0.61323200
C    -5.26324400  0.24123900  0.23737600
F    -5.26663500  -0.11871000  1.54637700
F    -5.53995100  -0.88982600  -0.46500100
F    -6.30420800  1.07835600  0.05478200
48
22''-M
Pd   -0.65201200  -0.54906500  -0.14764300
C    -3.03451200  -2.01957000  0.29531800
O    -1.75270500  -2.23645400  0.05209100
C    -3.42479800  -0.55527600  0.46179100
H    -3.69755800  -0.16194500  -0.52157600
H    -4.27177700  -0.47084600  1.14363500
O    -3.84822400  -2.92867000  0.33444800
C    2.92577900  0.74624200  0.28865500
C    2.80369900  1.81951900  1.17684300
C    1.92490400  0.50861300  -0.66739800
C    1.68870600  2.65789600  1.14117700
H    3.58834500  1.99578300  1.90219400
C    0.82352600  1.39216900  -0.72838000
C    0.69974800  2.45189800  0.18560700
H    1.60612300  3.47344700  1.85080700
H    0.11755700  1.32956900  -1.55754800
H    -0.17639100  3.08768600  0.13551900
N    0.81736700  -1.61637000  -1.22678700
C    1.90246700  -0.66072000  -1.63055400
H    1.65938500  -0.28734800  -2.62687300
H    2.85085000  -1.19398900  -1.69551700
C    0.19843800  -2.24980400  -2.41905000
H    0.95471300  -2.82098200  -2.96984200
H    -0.59840000  -2.91153800  -2.08257600
H    -0.21984100  -1.47498200  -3.06183500
C    1.32307400  -2.66316100  -0.29968500
H    0.48449800  -3.29093900  -0.00239300
H    2.08513800  -3.26691400  -0.80518000
H    1.75813100  -2.19066200  0.57763700
N    -2.28194200  0.26231000  0.92623700
C    -2.02177000  0.17034900  2.32495600
H    -2.34409800  1.28874500  0.51876900
O    -2.54906800  -0.68949800  3.00621600
C    -1.05281500  1.19420600  2.85919200
H    -0.02952100  0.88243800  2.62720200
H    -1.21350000  2.16920300  2.39434300
H    -1.16428100  1.26254700  3.94122600
O    -2.11575000  1.26410100  -1.95764400
C    -2.36905700  2.37732300  -1.43340300
O    -2.48730800  2.58803800  -0.17360800
C    -2.49137500  3.60416600  -2.33192400
H    -1.51942900  4.11046100  -2.36929800
H    -2.76363400  3.31613600  -3.34896100
H    -3.21853200  4.31374500  -1.93084000
C    4.17409000  -0.09919000  0.33807000
F    5.05870800  0.35072600  1.24593300
F    4.80364600  -0.11893900  -0.86162200
F    3.91104700  -1.39315400  0.65093700
48
TS''-M
Pd   -0.79902100  -0.58660400  -0.04805300
C    -3.36908700  -1.76374100  -0.18655000
O    -2.11700500  -2.14436800  -0.07522800
C    -3.60775600  -0.25186800  -0.10616000
H    -3.59439800  0.15996000  -1.11888000
H    -4.58176800  -0.05775800  0.34509600
O    -4.29547900  -2.53744000  -0.38421600
C    3.13879800  0.58713000  0.40842500
C    3.13908700  1.62951100  1.34269600
C    1.96014500  0.25173000  -0.26567000
C    1.97094000  2.34361200  1.60655800
H    4.05939300  1.88090900  1.85588100
C    0.76372600  0.95124200  0.01734900
C    0.79226700  2.00342800  0.94882200
H    1.98917200  3.16293200  2.31731200
H    -0.04842000  1.20186700  -0.92028200
H    -0.11088100  2.58185100  1.10300300
N    0.73709700  -1.77633600  -0.84129600
C    1.83519000  -0.86111800  -1.27442800
H    1.54163000  -0.43106800  -2.23585800
H    2.74811900  -1.43817900  -1.42720400
C    0.23031500  -2.57038500  -1.98788300
H    1.03097300  -3.20768900  -2.38109900
H    -0.60432000  -3.17938800  -1.64521600
H    -0.11459100  -1.89099600  -2.76780500
C    1.20179200  -2.68347900  0.24156000
H    0.35309800  -3.26660500  0.59778000
H    1.97650900  -3.35492900  -0.14615700
H    1.61285000  -2.09390000  1.06030700
N    -2.52918200  0.43004600  0.65247600
C    -2.65887000  0.29358200  2.07345800
H    -2.35495700  1.41618400  0.31512100
O    -3.36929100  -0.57473700  2.53907000
C    -1.87590800  1.27553300  2.90377100
H    -0.81492700  1.01243200  2.89032800
H    -1.97614100  2.29063000  2.51141300
H    -2.23963400  1.23281800  3.92989500
O    -0.69344200  1.86499400  -2.00089700
C    -1.55473500  2.73533300  -1.62227800
O    -2.05385300  2.81204000  -0.46789300
C    -1.96865700  3.75361800  -2.67225500
H    -2.81479300  4.34842000  -2.32667400
H    -1.12291100  4.41649900  -2.88297400
H    -2.22230900  3.24587600  -3.60668500
C    4.40922200  -0.17895900  0.15379400
F    5.44831200  0.29017700  0.86927200
F    4.76960700  -0.13850300  -1.15207600
F    4.26892500  -1.49355900  0.47068400
48
23''-M
Pd   -0.81881100  -0.67502800  -0.04277700
C    -3.60042900  -1.42420000  -0.42742000
O    -2.42102800  -1.92719300  -0.61568800
C    -3.64853300  -0.02332700  0.20315700
H    -3.73629100  0.71152800  -0.60075000
H    -4.52451600  0.05525800  0.84828600
O    -4.66161100  -1.95117500  -0.75857200
C    3.20975700  0.49874500  0.45784600
C    3.19608800  1.79591800  0.97642000
C    2.00604600  -0.16910100  0.18774300
C    1.97949700  2.42846400  1.21761000
H    4.13131600  2.30165300  1.18292700
C    0.77147700  0.46261400  0.44138100
C    0.77792300  1.76805200  0.94849500
H    1.96538700  3.43959400  1.61234500
H    -0.71247200  1.36990300  -1.30478500
H    -0.15304700  2.29488500  1.12726700
N    0.64986100  -1.74416000  -1.08944500
C    1.93182600  -1.57897400  -0.33533500
H    2.76974100  -1.85440000  -0.98249200
H    1.90992000  -2.28490600  0.49947000
C    0.78558100  -1.17058900  -2.45449000
H    1.52355100  -1.74657400  -3.02579300
H    -0.17950700  -1.21412500  -2.95941800
H    1.11527600  -0.13470200  -2.38075900
C    0.28177400  -3.17771800  -1.18540700
H    -0.67502300  -3.26033000  -1.69782400
H    1.05761600  -3.72533500  -1.73334500
H    0.18150900  -3.58864000  -0.18065700
N    -2.41958900  0.33278200  0.96503000
C    -2.40606500  -0.13393400  2.32518100
H    -2.21962500  1.33387100  0.86210800
O    -3.09248800  -1.08199600  2.64395200
C    -1.51238500  0.62905900  3.26672700
H    -0.47188000  0.57140100  2.94003600
H    -1.79502300  1.68653100  3.28609700
H    -1.61047700  0.20540100  4.26532200
O    -0.86826400  2.11564200  -1.92708700
C    -1.65218000  3.02936200  -1.34374300
O    -2.11337500  2.90007000  -0.21635900
C    -1.89269000  4.22253200  -2.22356200
H    -2.33448200  3.90034800  -3.17046800
H    -2.55434300  4.92549500  -1.72034000
H    -0.93849900  4.70498900  -2.45419300
C    4.52412300  -0.17315500  0.17751300
F    4.70436000  -0.39559300  -1.15171400
F    4.60903000  -1.38819400  0.77739100
F    5.58078000  0.54976800  0.59909600
82
26
Pd   -1.09242000  0.68953300  0.16122800
C    -2.31169400  1.86228700  2.68595800
O    -2.23834000  2.03921200  1.45146500
C    -3.46685700  2.50812300  3.46114900
H    -4.07675700  1.69451100  3.86208500
H    -3.05564300  3.06520200  4.30526400
O    -1.54200200  1.15545900  3.42263200
Pd   0.35409800  0.49835100  2.84927400
C    0.81560800  2.85769000  0.88708500
O    0.29753300  2.22195800  -0.08669000
C    1.37347600  4.23356100  0.50268900
H    1.85943200  4.13450100  -0.46955800
H    0.52701400  4.91562900  0.38671600
O    0.89560900  2.49560600  2.08722500
C    -0.11126600  -0.60105700  -0.96324400
C    0.93735200  -0.30162600  -1.83351400
C    -0.48250600  -1.93584200  -0.73296100
C    1.66205900  -1.33796500  -2.42836000
H    1.21827600  0.73266800  -2.00398300
C    0.27819800  -2.96908600  -1.29976500
C    1.35156000  -2.66836500  -2.14284100
H    2.48834100  -1.11055900  -3.09471900
C    -0.03740600  -1.35887300  3.42123400
C    -1.28765400  -1.81962700  3.82562500
C    1.03286500  -2.24381900  3.23283100
C    -1.51412500  -3.19607500  3.91067600
H    -2.07034000  -1.11125600  4.06714700
C    0.77736600  -3.62243600  3.26610000
C    -0.49739600  -4.09458300  3.58948100
H    -2.48996000  -3.56636200  4.20721300
N    -2.49441100  -0.88719500  0.13405200
C    -1.67451400  -2.14052500  0.16310300
N    2.29050200  -0.29412500  2.44541300
C    2.39492900  -1.61927900  3.13187900
H    -2.29594600  -2.99260300  -0.13368800
H    -1.36158700  -2.30044500  1.19649600
C    -3.26480500  -0.79943700  -1.13638600
H    -4.00438700  -1.60865200  -1.17283900
H    -3.77785200  0.16190100  -1.17255200
H    -2.58880400  -0.88329800  -1.98539300
C    -3.44773000  -0.86567400  1.26582100
H    -4.06837600  0.02800300  1.21261200
H    -4.08413900  -1.75847400  1.22780400
H    -2.89045200  -0.86206600  2.19691300
H    2.76080500  -1.43699500  4.14626600
H    3.13459800  -2.23173200  2.61281400
C    3.39511300  0.60622800  2.86503100
H    3.33510300  1.52999000  2.29375400
H    3.31618500  0.81273200  3.92989000
H    4.35157500  0.11388100  2.65450000
C    2.39318500  -0.51017600  0.98069700
H    1.67816500  -1.26897400  0.67769600
H    2.18473700  0.42064300  0.46129700
H    3.40788100  -0.84616600  0.73948600
N    -4.29854900  3.36763000  2.65745800
C    -5.22282400  2.85059800  1.80040900
H    -3.99698300  4.32093900  2.51986900
O    -5.51888500  1.65388700  1.79696100
C    -5.86540600  3.84300500  0.85357100
H    -5.40002500  3.73749700  -0.13214400
H    -6.92504600  3.60270100  0.75085900
H    -5.75482700  4.87970300  1.17978700
N    2.29564000  4.78365900  1.46648800
C    3.49514400  4.17602000  1.66777200
H    1.94213400  5.41387900  2.17067400
O    3.87979100  3.25700500  0.93832700
C    4.30751100  4.67473500  2.84259000
H    4.02375500  5.68042200  3.16102300
H    4.15870100  3.99081600  3.68526800
H    5.36615300  4.65750500  2.57858600
I    0.92815700  0.91646500  5.60905600
I    1.74017000  1.72026800  8.49095400
H    -0.68260000  -5.16132100  3.60632500
H    1.93655000  -3.47287200  -2.57173300
C    1.87509300  -4.59119100  2.92635700
F    1.47561400  -5.87462700  2.99343400
F    2.34734700  -4.38416400  1.66958300
F    2.94003200  -4.45761000  3.75761600
C    -0.05890100  -4.39995100  -0.99273900
F    0.87388300  -5.26331400  -1.43852500
F    -0.19054600  -4.61027200  0.34399200
F    -1.24267400  -4.77250900  -1.54724900
82
26-TSI
Pd   -0.98442000  0.45964100  0.35433900
C    -2.24019300  1.97564000  2.69122800
O    -2.13576000  1.98024400  1.44815200
C    -3.45423400  2.65291800  3.33841900
H    -4.05748100  1.86000400  3.78954500
H    -3.11300000  3.30980400  4.14021600
O    -1.45029600  1.42349100  3.53326200
Pd   0.41061200  0.70115200  3.09740800
C    0.89472200  2.71676700  0.86684900
O    0.43253200  1.95302500  -0.02458600
C    1.44471100  4.05168800  0.34874600
H    1.92528600  3.84887300  -0.61062200
H    0.59042800  4.70823100  0.16518100
O    0.93920800  2.51952500  2.11615800
C    -0.07622000  -0.91011500  -0.73316300
C    1.05691800  -0.68527000  -1.51896700
C    -0.66277500  -2.18468100  -0.68969200
C    1.62676800  -1.73847300  -2.23791100
H    1.50345300  0.30316600  -1.54855100
C    -0.08035000  -3.23666800  -1.41372400
C    1.06357100  -3.01290500  -2.18307700
H    2.51457000  -1.56783900  -2.83895300
C    0.12052700  -1.63488900  4.38766200
C    -1.12613600  -2.26783500  4.45270100
C    1.14406600  -2.11599400  3.54560500
C    -1.34999100  -3.42738000  3.71941700
H    -1.90140100  -1.87159000  5.09827300
C    0.88339200  -3.28305100  2.79647400
C    -0.34223300  -3.94152800  2.90369900
H    -2.30631000  -3.93480000  3.78451000
N    -2.49987100  -0.99542700  0.41712400
C    -1.86058100  -2.33137900  0.20452900
N    2.35922000  -0.02682300  2.86887700
C    2.46595600  -1.38444600  3.51599900
H    -2.60916100  -3.03428000  -0.17468300
H    -1.54271400  -2.68870800  1.18343000
C    -3.43699500  -0.68682900  -0.69689800
H    -4.24940300  -1.42430600  -0.70880900
H    -3.85674700  0.30650500  -0.53806600
H    -2.89953400  -0.72130400  -1.64435700
C    -3.25073600  -0.99914900  1.69722800
H    -3.83845900  -0.08525800  1.77330000
H    -3.92657800  -1.86319500  1.72210900
H    -2.54586100  -1.06752500  2.52387800
H    2.79976800  -1.23076200  4.54248700
H    3.24500500  -1.94407900  3.00234700
C    3.32510700  0.90931900  3.50820100
H    3.28194200  1.85781400  2.98151500
H    3.06773500  1.04051200  4.55786900
H    4.33488500  0.49369500  3.42217800
C    2.66143800  -0.12638800  1.41497100
H    1.90516900  -0.73184700  0.92843300
H    2.68565200  0.87166900  0.98741900
H    3.64388200  -0.59291300  1.28718200
N    -4.26153000  3.39373000  2.40197900
C    -5.06935100  2.75837000  1.50784400
H    -4.00790700  4.35384300  2.22031200
O    -5.29415000  1.54740300  1.56840700
C    -5.67140400  3.63742900  0.43208600
H    -5.04439600  3.57436000  -0.46395700
H    -6.66334900  3.26139500  0.17794000
H    -5.74097700  4.68608100  0.73075600
N    2.36043000  4.70925800  1.24649200
C    3.54152500  4.11441400  1.55801700
H    2.03125200  5.48374600  1.80286200
O    3.89177200  3.06291600  1.01238000
C    4.37326600  4.79426500  2.62255000
H    4.12416800  5.85027800  2.74728700
H    4.20654400  4.28522200  3.57818200
H    5.42955900  4.69267300  2.36870200
I    0.51706400  -0.10372200  5.95698900
I    1.23844600  2.21670300  8.42818700
H    -0.51226200  -4.84317200  2.33180200
H    1.50676900  -3.83325100  -2.73425600
C    1.92953600  -3.88060200  1.88376100
F    1.50566900  -5.01316600  1.29534600
F    2.28329100  -3.03139600  0.88895200
F    3.06779700  -4.18278500  2.55570100
C    -0.70351500  -4.60171900  -1.38644200
F    0.05175600  -5.53533900  -1.99570400
F    -0.92439000  -5.03890600  -0.11615900
F    -1.91809600  -4.61284900  -1.99620200
83
27
Pd   -1.03831900  0.67499100  0.11952100
C    -2.17102200  1.94280400  2.67683200
O    -2.10492800  2.06639500  1.43846400
C    -3.24310900  2.73506500  3.43567700
H    -3.80380800  2.03262200  4.05457400
H    -2.74106900  3.44236200  4.10092900
O    -1.44181700  1.20625100  3.42997300
Pd   0.40706100  0.48461900  2.80867900
C    0.94226200  2.78409200  0.82457700
O    0.45872000  2.11881900  -0.14450100
C    1.57627300  4.11955200  0.41828600
H    2.29175200  3.91793600  -0.38111900
H    0.78928300  4.75604400  0.00721800
O    0.95598800  2.46770700  2.04169200
C    -0.12873800  -0.66425800  -1.00760600
C    0.89797800  -0.40835000  -1.91574400
C    -0.53203600  -1.98294300  -0.74483400
C    1.57486900  -1.47512300  -2.51340200
H    1.19731100  0.61504200  -2.11585400
C    0.18151800  -3.04716700  -1.31540300
C    1.23735700  -2.79147900  -2.19492800
H    2.38428800  -1.28229900  -3.21080400
C    -0.00107800  -1.35928800  3.41135500
C    -1.25243200  -1.79634000  3.83763300
C    1.05440300  -2.26181300  3.22114500
C    -1.49611300  -3.16813200  3.94806400
H    -2.02345200  -1.07370900  4.07476000
C    0.78087400  -3.63603300  3.28097900
C    -0.49553900  -4.08551800  3.62960300
H    -2.47333300  -3.52034600  4.26170500
N    -2.48958200  -0.85761400  0.14058700
C    -1.70598600  -2.13254500  0.18438600
N    2.31541600  -0.35138300  2.35529600
C    2.42206000  -1.65596600  3.07856400
H    -2.35795200  -2.97366900  -0.07633500
H    -1.37138700  -2.27487400  1.21368300
C    -3.27719700  -0.76804900  -1.11999300
H    -4.06300900  -1.53373600  -1.11219400
H    -3.71715900  0.22656200  -1.19221000
H    -2.62181200  -0.92253800  -1.97514500
C    -3.42111800  -0.78551500  1.28577000
H    -4.03477200  0.10962200  1.20979000
H    -4.06817200  -1.67171400  1.28955200
H    -2.85079300  -0.75215300  2.20855200
H    2.80943300  -1.44749300  4.07987400
H    3.14557400  -2.29061900  2.56313800
C    3.44526900  0.54604500  2.70755400
H    3.36665700  1.46971500  2.13753100
H    3.41923500  0.76771800  3.77205000
H    4.38722400  0.04350300  2.45889700
C    2.36204200  -0.61627200  0.89625500
H    1.63593000  -1.38399800  0.64624500
H    2.12883100  0.29504900  0.35406400
H    3.36645200  -0.96207400  0.62692600
N    -4.15550800  3.43510400  2.56430900
C    -5.13515800  2.74454800  1.90651100
H    -3.81571400  4.28044900  2.12753900
O    -5.43789300  1.59087200  2.21967300
C    -5.80807300  3.48592900  0.77457900
H    -5.25791200  3.27938300  -0.15232500
H    -6.82999700  3.12117200  0.66276400
H    -5.81532300  4.56780300  0.93040800
N    2.24135100  4.80193000  1.50263500
C    3.42461300  4.32499000  1.98021400
H    1.67260300  5.36338900  2.11978000
O    4.07207100  3.46701800  1.37463600
C    3.88275200  4.90121900  3.30258400
H    3.44270900  5.87808500  3.51646500
H    3.59097300  4.20925000  4.10047300
H    4.97101300  4.97925800  3.30351400
I    1.09370300  0.94544800  5.52579200
I    2.05772300  1.77854400  8.38425400
H    -0.69473700  -5.14926000  3.66614300
H    1.78647700  -3.61927200  -2.62706400
C    1.85820100  -4.62455800  2.93485100
F    1.44581600  -5.90213700  3.03630800
F    2.30216900  -4.44802600  1.66311900
F    2.94528500  -4.48938800  3.73729700
C    -0.18483800  -4.46113600  -0.97000200
F    0.70873400  -5.35987400  -1.42878700
F    -0.27660700  -4.64334600  0.37476900
F    -1.39613700  -4.81300400  -1.47675900
I    -3.07956700  3.13180800  -2.52216300
83
27-TSI
Pd   -1.00581300  0.62509100  0.25170500
C    -2.21647400  2.06263900  2.65326300
O    -2.13440000  2.09411100  1.41107400
C    -3.35979700  2.82791300  3.33002900
H    -3.94000600  2.10872100  3.91252500
H    -2.93884800  3.55901000  4.02342700
O    -1.45263800  1.42683800  3.46164200
Pd   0.33207700  0.59692500  2.92414000
C    0.95882800  2.78535000  0.84978000
O    0.47122500  2.08725900  -0.08504200
C    1.60040300  4.10212700  0.38748700
H    2.24423900  3.86812900  -0.46204400
H    0.79666800  4.75062100  0.03109000
O    0.96868100  2.53019000  2.08540900
C    -0.11072800  -0.71889100  -0.87153700
C    0.89152100  -0.43450000  -1.79926500
C    -0.56404900  -2.03330100  -0.69212600
C    1.47416400  -1.47398900  -2.52772200
H    1.22715400  0.58842800  -1.93052900
C    0.03048300  -3.07042100  -1.42746500
C    1.05095000  -2.79026000  -2.33908900
H    2.26268300  -1.26040000  -3.24283200
C    0.08248000  -1.66839400  4.39351500
C    -1.17978400  -2.25746500  4.51942100
C    1.08297400  -2.24454000  3.58399600
C    -1.44403300  -3.46613300  3.88304900
H    -1.93843900  -1.78518200  5.13283500
C    0.80099700  -3.48602300  2.97762100
C    -0.44712900  -4.09294300  3.13765800
H    -2.41861400  -3.93086100  3.98498800
N    -2.41489400  -0.94254300  0.46576600
C    -1.63890600  -2.21462100  0.34287600
N    2.23235400  -0.23831000  2.62026800
C    2.39082700  -1.50934900  3.41660400
H    -2.32509900  -3.03958700  0.12553300
H    -1.18762400  -2.41079100  1.31644700
C    -3.40708100  -0.84480200  -0.63656900
H    -4.15298900  -1.64232200  -0.52550200
H    -3.88780500  0.13112800  -0.59905700
H    -2.89649100  -0.94034600  -1.59262700
C    -3.12892300  -0.91067800  1.76368300
H    -3.79274900  -0.04733800  1.78970300
H    -3.72342400  -1.82642100  1.87621800
H    -2.40603300  -0.84522100  2.57419300
H    2.76960400  -1.23096800  4.40013600
H    3.15618400  -2.11160100  2.93137900
C    3.27562800  0.73199700  3.05141100
H    3.26312000  1.59589100  2.39269100
H    3.07753400  1.04059000  4.07790000
H    4.25661900  0.24679800  2.99626900
C    2.39226300  -0.52963900  1.17277500
H    1.66444000  -1.27494800  0.87106500
H    2.22893800  0.38115200  0.60417400
H    3.40419200  -0.90778200  0.98850900
N    -4.21923700  3.48632400  2.37580700
C    -5.03204300  2.74068900  1.56697900
H    -3.89986400  4.37376100  2.01326700
O    -5.28237300  1.55809900  1.80933200
C    -5.58893800  3.45600700  0.35843700
H    -4.92546000  3.25017200  -0.49170600
H    -6.57785300  3.05777200  0.12652500
H    -5.64850000  4.53828900  0.49791400
N    2.36095100  4.78627000  1.40278700
C    3.55279600  4.27538600  1.81603900
H    1.88089800  5.44325800  2.00012000
O    4.08634300  3.32848900  1.23095600
C    4.16319500  4.92188500  3.04032800
H    3.80413100  5.94012000  3.20661000
H    3.90650500  4.31856000  3.91802700
H    5.24960500  4.92591800  2.93951100
I    0.56385600  -0.04942000  5.83818200
I    1.43587300  2.41279900  8.16643200
H    -0.63943900  -5.04694800  2.66589900
H    1.50579000  -3.59874400  -2.89844500
C    1.84281700  -4.21795700  2.16264200
F    1.45534200  -5.46476700  1.84365900
F    2.12620200  -3.57977200  0.99962700
F    3.01624900  -4.33440300  2.83378700
C    -0.45247400  -4.47988200  -1.25863700
F    0.32469300  -5.38149800  -1.89004100
F    -0.50109000  -4.85000200  0.05116900
F    -1.71518500  -4.64249500  -1.73353700
I    -2.67349500  2.34555700  -2.65019100

