Theoretical Study of Noncovalent Interactions Between Halogen-Substituted S-Triazine And

Theoretical Study of X-·1·YF (1=triazine, X=Cl, Br and I, Y=H, Cl, Br, I,PH2 and AsH2): Noncovalently Electron-withdrawing Effects on Anion-arene Interactions

Yishan Chen*, Lifeng Yao

School ofChemistry & Chemical Engineering, QujingNormalUniversity, Qujing, 655011,Yunnan, China

The Cartersian coordinatesof optimized structures

Receptor: 1

N -1.20137700 0.69035700 -0.00007300

N 1.19861200 0.69514700 -0.00007000

N 0.00276500 -1.38556200 -0.00007000

C -1.12902200 -0.65479000 0.00005400

C -0.00260100 1.30515600 -0.00009500

C 1.13162300 -0.65028600 0.00005000

H -2.07475000 -1.20342300 0.00032000

H -0.00478600 2.39848700 0.00080800

H 2.07953600 -1.19513500 0.00032100

Binary complexes: 2-15

C -0.90054300 -1.12363800 -0.65398200

N -0.91473000 0.00508700 -1.38494100

H -0.88974000 -2.06854500 -1.20427600

C -0.90052900 1.12841300 -0.64571100

C -0.89920900 -0.00477500 1.30032700

N -0.91358600 1.19701700 0.69719100

N -0.91358500 -1.20210500 0.68838000

H -0.88975100 2.07733700 -1.18904900

H -0.88730100 -0.00879100 2.39379300

Cl 2.23892900 0.00000000 -0.00051100

C 0.07244200 -0.00089400 1.09755000

N 0.54177300 1.19786500 0.68744000

H -0.68990800 -0.00158800 1.87498700

C 1.42227500 1.12616800 -0.32153900

C 1.42306900 -1.12529600 -0.32286400

N 1.88307200 0.00091700 -0.90675200

N 0.54303600 -1.19881300 0.68648500

H 1.80982700 2.07415600 -0.70855700

H 1.81114700 -2.07256500 -0.71108000

Cl -2.42429100 0.00002000 -0.37908500

C 0.03606600 -0.00054200 0.00005100

N 0.67724800 -1.19577400 0.00004800

H -1.06971300 -0.00085100 -0.00018400

C 2.01828700 -1.12465200 0.00006400

C 2.01748500 1.12508700 0.00020300

N 2.76322300 0.00052600 0.00015100

N 0.67627800 1.19534000 -0.00002600

H 2.56490300 -2.07357300 0.00020500

H 2.56325400 2.07451500 -0.00010700

Cl -3.37098300 -0.00000600 -0.00017800

C -1.49971200 -1.12530900 -0.65224300

N -1.51377000 0.00258700 -1.38496600

H -1.48899400 -2.07111600 -1.20082000

C -1.49969800 1.12773800 -0.64803500

C -1.49893000 -0.00242900 1.30077800

N -1.51189600 1.19827600 0.69501200

N -1.51189500 -1.20086300 0.69053100

H -1.48900600 2.07558900 -1.19307500

H -1.48881700 -0.00447200 2.39429200

Br 1.80627900 0.00000000 -0.00021300

C 0.84618600 -0.00112800 1.19888200

N 1.24949700 1.19794100 0.72809300

H 0.19322100 -0.00208200 2.07140600

C 1.98005900 1.12690100 -0.39495700

C 1.98142700 -1.12575300 -0.39641400

N 2.35460900 0.00120500 -1.03698700

N 1.25027400 -1.19915200 0.72608100

H 2.30661300 2.07482400 -0.83408900

H 2.30948000 -2.07274700 -0.83653000

Br -1.93245700 -0.00000200 -0.16474700

C -0.90383500 -0.00037600 0.00038100

N -1.54192000 -1.19600000 0.00013900

H 0.19913200 -0.00054900 0.00038700

C -2.88319600 -1.12510500 -0.00019000

C -2.88271500 1.12541400 0.00015300

N -3.62744500 0.00033500 -0.00018200

N -1.54128800 1.19570400 0.00025700

H -3.42950000 -2.07401000 -0.00021600

H -3.42843000 2.07463800 -0.00019500

Br 2.67576700 0.00000100 -0.00010100

C 1.97892700 1.15569300 -0.59863900

N 1.99054100 0.06324400 -1.38372700

H 1.96822900 2.12649300 -1.10150900

C 1.97893500 -1.09626600 -0.70156600

C 1.97914000 -0.05942200 1.30012300

N 1.99069700 -1.22993300 0.63704900

N 1.99069800 1.16669400 0.74658700

H 1.96822200 -2.01714600 -1.29089500

H 1.96867800 -0.10934300 2.39234600

I -1.57227700 -0.00000100 0.00002200

C -1.52958800 -0.00028100 0.00019400

N -2.16448400 -1.19618200 0.00005500

H -0.42868200 -0.00020600 0.00028200

C -3.50598100 -1.12564100 -0.00007800

C -3.50580000 1.12573500 -0.00014300

N -4.24948200 0.00018200 -0.00018000

N -2.16409300 1.19615700 0.00012900

H -4.05206400 -2.07446200 -0.00024900

H -4.05144100 2.07477400 0.00001400

I 2.26088300 -0.00000100 0.00000200

N 1.44981700 -1.20081400 -0.00033600

N 1.45014100 1.20062400 -0.00033500

N -0.61434400 0.00018700 0.00099900

C 0.10735300 -1.13756000 0.00063100

C 2.06139800 -0.00017800 -0.00063300

C 0.10766100 1.13773700 0.00063000

H -0.44680400 -2.07955400 0.00107900

H 3.15441000 -0.00032500 -0.00111100

H -0.44623800 2.07988300 0.00107500

F -3.28703000 -0.00000600 -0.00069900

H -2.33586100 0.00007500 -0.00081900

N 2.30031000 1.20162600 -0.00003400

N 2.29979500 -1.20197400 -0.00003500

N 0.24760400 0.00026300 0.00009700

C 0.95825000 1.14288800 0.00004800

C 2.91097900 -0.00030400 -0.00006300

C 0.95776300 -1.14266300 0.00005000

H 0.39582100 2.07993100 0.00007500

H 4.00379100 -0.00053900 -0.00013100

H 0.39492100 -2.07945900 0.00007400

F -3.74176000 -0.00024800 -0.00006900

Cl -2.00085900 0.00019800 0.00001100

N 2.74598500 1.20096600 -0.00032900

N 2.74459500 -1.20193800 -0.00032900

N 0.69503300 0.00071200 0.00115200

C 1.40503800 1.14500700 0.00077800

C 3.35673800 -0.00083500 -0.00107300

C 1.40372400 -1.14442300 0.00078100

H 0.84049100 2.08061700 0.00144600

H 4.44944100 -0.00146600 -0.00233900

H 0.83805800 -2.07935700 0.00144900

F -3.43982100 -0.00074500 -0.00075000

Br -1.58462500 0.00029300 -0.00000500

N -3.11770100 -1.20024100 -0.00031500

N -3.11634600 1.20122300 -0.00032200

N -1.06365600 -0.00068600 0.00100800

C -1.77754200 -1.14472200 0.00068200

C -3.72932500 0.00083000 -0.00095800

C -1.77626200 1.14418400 0.00069700

H -1.21423800 -2.08109700 0.00133300

H -4.82197400 0.00144600 -0.00199800

H -1.21186400 2.07990000 0.00132300

F 3.35578700 0.00083700 -0.00065100

I 1.35525800 -0.00021900 0.00000100

N -2.35053200 -1.23268400 -0.00089600

N -2.47902800 1.16515200 -0.00121600

N -0.34929700 0.07635900 0.00322300

C -1.01230200 -1.09665200 0.00178100

C -3.02589700 -0.06675300 -0.00233800

C -1.13423700 1.17159700 0.00162500

H -0.40541700 -2.00603300 0.00287000

H -4.11739100 -0.12503500 -0.00464800

H -0.63386800 2.14382900 0.00276300

P 2.22532600 -0.15104100 0.00023600

F 3.90496000 0.06280400 -0.00223700

H 1.95783400 0.78845800 -1.03950900

H 1.96091800 0.78822900 1.04091900

N -2.85806600 -1.20063900 0.00045700

N -2.91309600 1.20002900 0.00049800

N -0.81985100 0.04691300 -0.00124700

C -1.51688200 -1.10601700 -0.00060300

C -3.49752700 -0.01468900 0.00096700

C -1.56944900 1.16700100 -0.00069300

H -0.93833900 -2.03384100 -0.00094100

H -4.59021600 -0.03956700 0.00182400

H -1.03753400 2.12219700 -0.00127300

As 1.74291600 -0.12539600 -0.00025100

F 3.52972100 0.19135000 0.00129500

H 1.46205000 0.88368000 -1.10308500

H 1.46056600 0.88156200 1.10413700

Ternary complexes: 16-90

N 0.67416500 -1.26394800 -1.19807100

N 0.68700700 -1.24774400 1.20313400

N -1.05315400 -0.14161100 0.00436000

C -0.44433500 -0.52753100 -1.13036500

C 1.19829900 -1.57080800 0.00192600

C -0.43112800 -0.51055500 1.13764700

H -0.91333200 -0.22746900 -2.07039700

H 2.12320100 -2.15312200 0.00082500

H -0.88836700 -0.19544300 2.07842900

F -3.47499800 0.80597600 -0.00026400

Cl 1.72985500 1.70749000 -0.00776100

H -2.54719100 0.52140600 0.00425400

N 0.44006500 -1.00713200 -1.19276900

N 0.43587900 -0.98545800 1.20926600

N -1.36956300 0.00150900 -0.00392600

C -0.74388500 -0.39271800 -1.13389300

C 1.04067400 -1.17165100 0.01088700

C -0.74786000 -0.37226300 1.13516200

H -1.26378100 -0.19559900 -2.07600200

H 2.02617400 -1.63272900 0.01675800

H -1.27114700 -0.15818000 2.07167600

F -3.77073800 0.95099100 -0.00510000

H -2.85024400 0.62551800 -0.00746300

Cl 2.55631800 1.07996600 -0.00705900

N 0.32492400 -1.95469200 -0.86348800

N 1.12306600 -0.86100100 1.12378200

N -0.91631500 -0.15887400 0.10758000

C -0.73357100 -1.12739900 -0.80135000

C 1.18824900 -1.79119500 0.16354500

C 0.10048600 0.01073500 0.98322400

H -1.52234200 -1.25820000 -1.54795100

H 2.02178000 -2.49834400 0.21669600

H 0.00773000 0.81328600 1.71194400

F -3.30564700 0.84834900 0.15143500

Cl 1.44511300 1.94192300 -0.38415900

H -2.37598600 0.56455000 0.13946200

N -0.10088600 1.19635200 -0.00097500

N -0.09779700 -1.19758900 -0.00097400

N 1.97032300 0.00205100 -0.00022500

C 1.23683900 1.13457500 -0.00053600

C -0.73997000 -0.00143600 -0.00108200

C 1.23977400 -1.13237000 -0.00053600

H 1.79091100 2.07810200 -0.00041900

H 1.79632700 -2.07443700 -0.00042200

F 4.57688300 -0.00080900 0.00156300

H 3.60893600 0.00141200 0.00073700

Cl -4.08005400 -0.00031200 0.00090700

H -1.84853800 -0.00280100 -0.00125100

N -2.64335400 -0.75070700 -0.00882900

N -0.45856700 -1.75724200 0.00998600

N -0.67466600 0.61096900 0.00099400

C -2.00834200 0.43495300 -0.00782900

C -1.79995600 -1.80470300 0.00073400

C 0.08073800 -0.51505600 0.00944000

H -2.62323700 1.33977700 -0.01466600

H -2.25966400 -2.79807200 0.00091100

H 1.18583200 -0.41615700 0.01495500

F -0.52814000 3.23459300 0.00444200

H -0.37286100 2.28713200 0.00327800

Cl 3.38968600 -0.29037200 -0.00432800

N 1.40434400 1.22308300 -0.89502500

N 1.40432800 -1.22191100 -0.89658200

N -0.48466800 0.00012800 -0.15083200

C 0.14460900 1.15366300 -0.52039100

C 2.10446900 0.00049300 -0.71869200

C 0.14454600 -1.15290500 -0.52200500

H -0.48104100 2.05123800 -0.54184900

H 3.06822500 0.00069800 -1.23384900

H -0.48119700 -2.05038200 -0.54487300

F -4.30934900 -0.00035900 0.44863600

Cl 2.77347700 -0.00080000 1.15593300

Cl -2.41768900 -0.00007800 0.16444700

N 1.73859900 -1.70199200 -0.71225500

N 1.97086100 -0.15598600 1.13892900

N -0.11477700 -0.43571000 0.03701300

C 0.44004400 -1.36866000 -0.73898900

C 2.39997500 -1.11483800 0.33641000

C 0.74240300 0.40731200 0.74918100

H -0.23902900 -1.91956600 -1.39707100

H 3.38952500 -1.53074700 0.55713500

H 0.22940400 0.98150100 1.52370100

F -3.94632500 0.04242100 0.10782000

Cl 1.20192500 1.97333800 -0.47553400

Cl -2.05605900 -0.17334000 0.06497200

N 1.00224400 1.19877800 0.00119100

N 1.00248700 -1.19830000 0.00119200

N -1.04177400 0.00003300 0.00038100

C -0.33356300 1.14586500 0.00065500

C 1.64291200 0.00030200 0.00146600

C -0.33333000 -1.14565500 0.00065600

H -0.90624300 2.07724100 0.00039400

H -0.90582100 -2.07714800 0.00039700

F -4.93038800 -0.00020700 -0.00127400

Cl -3.11805400 -0.00010700 -0.00034400

Cl 4.93182700 -0.00020300 -0.00124800

H 2.75459500 0.00040100 0.00174200

N 0.87014200 -2.86033800 -0.01195300

N 2.18223400 -0.84215600 0.01649900

N -0.17362300 -0.72504800 -0.00053900

C -0.21224500 -2.06901100 -0.01287700

C 2.03559200 -2.17526800 0.00364000

C 1.03774900 -0.11895900 0.01345200

H -1.20289100 -2.53120800 -0.02402200

H 2.95177000 -2.77322400 0.00607100

H 1.11487300 0.99398400 0.02030500

F -3.79316200 0.78031600 0.00465200

Cl -2.10863000 0.16337000 0.00097700

Cl 1.75315100 3.04014900 -0.00671600

N 1.91673200 -0.90257200 -1.21948600

N 1.91656300 -0.89887600 1.22224300

N -0.00918200 -0.23301900 0.00023500

C 0.64400600 -0.57352900 -1.15019100

C 2.60932100 -0.70224500 0.00112500

C 0.64384800 -0.57004600 1.15178000

H 0.02654100 -0.61534400 -2.05303200

H 3.59354200 -1.17690300 0.00191200

H 0.02625100 -0.60913100 2.05465300

F -4.01923400 0.40168100 -0.00030900

Cl 3.21450500 1.20476500 -0.00171700

Br -2.06490400 0.10346900 -0.00025100

N 2.14847400 -1.69598900 -0.71620200

N 2.37758400 -0.16967100 1.14916700

N 0.29257700 -0.41650600 0.02361400

C 0.85399600 -1.34911300 -0.75185500

C 2.80585900 -1.12677600 0.34451600

C 1.16072000 0.40765400 0.74723600

H 0.18069500 -1.89243000 -1.42243900

H 3.78646100 -1.55871500 0.57459700

H 0.65231900 0.99202700 1.51726100

F -3.72307700 0.13809500 0.07566300

Cl 1.65532800 1.97231600 -0.47374100

Br -1.76875000 -0.11224400 0.04193600

N -1.60037800 1.19815600 -0.00206200

N -1.60040000 -1.19746000 -0.00206700

N 0.44805300 0.00033800 -0.00130300

C -0.26526300 1.14506100 -0.00165500

C -2.24197000 0.00035500 -0.00204400

C -0.26529000 -1.14438300 -0.00165500

H 0.30525700 2.07777400 -0.00170200

H 0.30522500 -2.07709800 -0.00171000

F 4.52666600 -0.00055700 0.00218100

Br 2.62403200 -0.00005700 0.00048900

Cl -5.52550100 -0.00043800 0.00227800

H -3.35388000 0.00035500 -0.00189700

N -1.66608500 -2.72119800 0.00116600

N -2.68875700 -0.54333000 -0.00047800

N -0.33682500 -0.74893400 -0.00077500

C -0.48568800 -2.08714400 0.00035600

C -2.72716300 -1.88363300 0.00062500

C -1.45653400 0.01582100 -0.00115000

H 0.43161200 -2.68168500 0.00066700

H -3.71657300 -2.35041500 0.00115000

H -1.37983600 1.12962700 -0.00186600

F 3.61402200 0.36160300 0.00188000

Br 1.77093200 -0.07238900 -0.00067200

Cl -1.70506200 3.23562700 0.00048600

N 2.35084600 -0.90064000 -1.21756900

N 2.35026300 -0.89465000 1.22210100

N 0.39289600 -0.29993700 0.00031800

C 1.06807000 -0.61445900 -1.14747400

C 3.03674000 -0.67538300 0.00188300

C 1.06752300 -0.60882300 1.14998700

H 0.45861800 -0.67641300 -2.05507700

H 4.03765100 -1.11372500 0.00319500

H 0.45762300 -0.66632400 2.05757900

F -3.90446800 0.38955200 -0.00002200

Cl 3.57370500 1.25288600 -0.00272600

I -1.83507000 0.07000000 -0.00036800

N 2.52019700 -1.68601200 -0.71728600

N 2.73405500 -0.17482900 1.15930100

N 0.64918200 -0.41193200 0.01443700

C 1.22666000 -1.33874100 -0.76051400

C 3.16934600 -1.12736000 0.35362200

C 1.52114900 0.40151900 0.74930000

H 0.56471600 -1.88113000 -1.44359200

H 4.14668900 -1.56300500 0.59016100

H 1.01444200 0.99116800 1.51619700

F -3.65994500 0.17854800 0.06189500

Cl 2.02950100 1.97228100 -0.47109200

I -1.58707200 -0.08275100 0.02904000

N -2.08870300 -1.19692900 0.00183200

N -2.08854700 1.19707100 0.00183100

N -0.03399000 -0.00006300 0.00030500

C -0.75415200 -1.14314100 0.00089500

C -2.73123500 0.00011100 0.00219000

C -0.75400400 1.14311100 0.00089400

H -0.18722500 -2.07817900 0.00054900

H -0.18695000 2.07807200 0.00055100

F 4.34384000 0.00010800 -0.00063300

I 2.30629100 -0.00003400 -0.00037600

Cl -6.01149200 -0.00001500 -0.00174300

H -3.84344200 0.00017800 0.00251700

N 2.23438200 -2.59183900 -0.01284000

N 3.09228600 -0.34568500 0.01786800

N 0.75711200 -0.72342200 -0.00105600

C 1.01029800 -2.04760600 -0.01427700

C 3.23093200 -1.67918800 0.00442300

C 1.82193900 0.11868700 0.01398600

H 0.14172300 -2.71138400 -0.02676000

H 4.25213500 -2.07156400 0.00761100

H 1.65779400 1.22322500 0.02078600

F -3.55454400 0.17832700 0.00395100

I -1.54670700 -0.14258800 0.00067400

Cl 1.70289500 3.34042400 -0.00738400

N 1.46452900 -1.04972600 -1.19071400

N 1.47581100 -1.02207400 1.21193200

N -0.49389900 -0.40950700 0.01152200

C 0.18193000 -0.68573800 -1.12397600

C 2.09857900 -1.06864000 0.00731600

C 0.19474900 -0.65607700 1.14796100

H -0.38514300 -0.60937600 -2.05650800

H 3.15883400 -1.31373800 0.00566500

H -0.35659000 -0.55245900 2.08771600

P -2.72377700 0.17850400 -0.16480300

F -4.37725500 0.68480900 0.07641200

H -2.73178200 -0.63954500 1.00215800

H -2.19026500 1.32563700 0.48510200

Cl 2.98707400 1.45767800 -0.00922300

N 2.10811000 -1.49964100 -0.85530100

N 2.22659800 -0.08939300 1.09028000

N 0.11149800 -0.67379800 0.15798100

C 0.76899500 -1.39612000 -0.75696700

C 2.76799200 -0.84510800 0.12379600

C 0.88611900 0.04186300 1.00487000

H 0.15743300 -1.94799400 -1.47685100

H 3.85731200 -0.94962100 0.13230100

H 0.38117300 0.66138400 1.74398600

P -2.23581700 -0.52389600 -0.03250800

F -3.92988000 -0.15059600 0.09725200

H -2.05844100 -0.60620100 1.38020300

H -1.80543700 0.82779900 -0.14413600

Cl 0.63012100 2.36849700 -0.41200300

N -1.07216100 -1.19474200 -0.00002800

N -1.08971000 1.19918300 0.00004900

N 0.98858900 0.01650900 -0.00030000

C 0.26583800 -1.12220400 -0.00021400

C -1.72204700 -0.00311300 0.00012700

C 0.24811000 1.14515900 -0.00019300

H 0.83337100 -2.05799000 -0.00031500

H 0.79708700 2.09244800 -0.00033000

P 3.37359000 -0.16830200 -0.00024700

F 5.08220300 0.08056100 0.00041900

H 3.13771900 0.77055400 -1.04557100

H 3.13740800 0.76732000 1.04789500

H -2.83093300 -0.00967200 0.00029700

Cl -5.05628000 -0.00169900 0.00009400

N 2.94721000 -1.26154500 -0.04309300

N 2.47555000 1.09482800 0.06761700

N 0.68593100 -0.47788400 -0.00106600

C 1.61308700 -1.44740900 -0.05511700

C 3.30457100 0.03800600 0.02163500

C 1.15617500 0.79118200 0.05544500

H 1.24570600 -2.47680900 -0.11604800

H 4.37825900 0.25027000 0.03576300

H 0.40193400 1.59907000 0.08253100

P -1.70989100 -1.32984700 -0.12954700

F -3.35113000 -1.77798500 0.10113500

H -1.35276000 -1.46203500 1.24664700

H -1.89694000 0.08362000 -0.06449400

Cl -1.53950000 2.71629400 -0.02631700

N 1.98855300 -1.04387700 -1.17523400

N 2.00172900 -1.00058500 1.22835000

N 0.02001000 -0.43443000 0.02666100

C 0.70041800 -0.70572500 -1.10869100

C 2.62822900 -1.02840700 0.02234400

C 0.71389000 -0.66529200 1.16469800

H 0.13086200 -0.64966600 -2.04145800

H 3.69021000 -1.26457800 0.02128000

H 0.15780300 -0.57716400 2.10302400

As -2.26115300 0.11873000 -0.12938000

F -4.04560800 0.57663100 0.18660600

H -2.28829600 -0.88149900 1.01496500

H -1.77015000 1.26691800 0.73111400

Cl 3.45769600 1.45570600 -0.01572800

N 2.39867300 -1.59620800 -0.82418000

N 2.57775000 -0.20881300 1.13329700

N 0.45651500 -0.57525000 0.11058000

C 1.07450400 -1.35901200 -0.78075600

C 3.07840300 -1.01751400 0.18921800

C 1.26482900 0.07070200 0.98497100

H 0.44131000 -1.84963600 -1.52615600

H 4.14788800 -1.24129900 0.24913000

H 0.79093800 0.72703000 1.71220900

As -1.89455800 -0.28098400 -0.05420900

F -3.68777500 0.18123700 0.17938700

H -1.74035600 -0.57365500 1.43028700

H -1.41515300 1.15118400 0.04535600

Cl 1.34992900 2.34850300 -0.41381800

N 1.68677200 -1.18316800 -0.00027800

N 1.70120700 1.21062200 -0.00030900

N -0.37423900 0.02606000 -0.00050100

C 0.34942700 -1.11250000 -0.00044300

C 2.33554800 0.00916300 -0.00018600

C 0.36403900 1.15661900 -0.00046100

H -0.21621500 -2.04959200 -0.00054000

H -0.18711700 2.10227900 -0.00055400

As -2.78874900 -0.12910000 -0.00008500

F -4.60865100 0.19526400 0.00087700

H -2.55042300 0.87929500 1.11093200

H -2.55106500 0.88225500 -1.10854900

H 3.44509800 0.00325200 0.00000500

Cl 5.65741300 -0.00052000 0.00045600

N 2.97133200 -1.64001000 -0.03357400

N 2.97859700 0.76305000 0.06153500

N 0.91342300 -0.42075300 0.02835400

C 1.62816200 -1.55682000 -0.02606900

C 3.58071200 -0.43676500 0.01194200

C 1.62525700 0.73160600 0.07226800

H 1.06169800 -2.49255700 -0.07161000

H 4.67513100 -0.44171500 0.00554100

H 1.04756100 1.67487200 0.10204600

As -1.58816500 -0.81135500 -0.10155000

F -3.40019300 -0.98905900 0.17297500

H -1.26216500 -1.08556600 1.36052100

H -1.55445800 0.69873200 0.04576500

Cl -0.58851900 3.17519600 -0.02299600

N -0.42209500 1.62666500 1.20312500

N -0.42710900 1.63473700 -1.19812900

N -1.54722600 -0.09793200 -0.00098100

C -1.13954000 0.49565400 1.13472600

C -0.08172500 2.13115500 0.00348700

C -1.14567600 0.50412200 -1.13429100

H -1.43319500 0.02185900 2.07433600

H 0.52270900 3.04165600 0.00528400

H -1.44515100 0.03793600 -2.07588800

F -3.38055600 -1.94914500 0.00013000

Br 1.89726200 -0.71921400 -0.00157500

H -2.64686400 -1.31652100 -0.00141100

N -0.34100800 1.25822600 1.20235400

N -0.33973500 1.26233500 -1.19916800

N -1.93792800 -0.04659400 -0.00151100

C -1.39476200 0.43946900 1.13459200

C 0.21224700 1.54948400 0.00238200

C -1.39354000 0.44333300 -1.13535100

H -1.86682800 0.13651500 2.07349700

H 1.10830000 2.16807300 0.00391100

H -1.86455400 0.14359600 -2.07581400

F -4.15232400 -1.39022500 -0.00061100

Br 2.20230200 -0.59791300 -0.00045700

H -3.29956400 -0.92068700 -0.00156600

N -1.51121400 -1.73019100 -0.96677000

N -0.43742500 -1.52830900 1.17414000

N -1.35331900 0.39732500 0.10732300

C -1.75032400 -0.40933700 -0.88818100

C -0.88885200 -2.22711900 0.12415000

C -0.60768500 -0.19461000 1.06552400

H -2.32298800 0.05107500 -1.69822300

H -0.74274500 -3.31101300 0.15220200

H -0.21862600 0.43794400 1.86183100

F -2.46123500 2.74995300 0.11626800

H -1.95763500 1.92141000 0.12603900

Br 1.99965600 0.37616100 -0.15714500

N -0.81110600 1.19647500 0.00110700

N -0.81426600 -1.19800100 0.00110600

N -2.88190700 0.00196800 -0.00017000

C -2.14910400 1.13475200 0.00022200

C -0.17522500 -0.00159600 0.00154000

C -2.15210700 -1.13275100 0.00022100

H -2.70279200 2.07833800 -0.00017200

H -2.70832900 -2.07484800 -0.00017600

F -5.49290000 -0.00051400 -0.00130800

Br 3.33866600 -0.00008300 -0.00045300

H 0.92977500 -0.00298900 0.00217100

H -4.52626600 0.00149600 -0.00039100

N -3.37236800 -0.85961500 -0.00849400

N -1.13853600 -1.75091200 0.00943000

N -1.47811100 0.60359200 0.00102400

C -2.80098400 0.35788000 -0.00745500

C -2.47580300 -1.86858000 0.00058500

C -0.66811200 -0.48238600 0.00901300

H -3.46234700 1.22917400 -0.01398700

H -2.88279100 -2.88451100 0.00063900

H 0.42651800 -0.32725700 0.01467900

F -1.47894200 3.23555400 0.00408400

H -1.26837800 2.30013800 0.00306800

Br 2.80257100 -0.09801300 -0.00193500

N 0.74247300 1.27114500 1.21708700

N 0.74270000 1.27381500 -1.21482100

N -1.05041300 0.31886100 -0.00019800

C -0.46585900 0.74612000 1.15286100

C 1.43808900 1.22028300 0.00101500

C -0.46588300 0.74906400 -1.15200700

H -1.07733100 0.67126200 2.05670300

H 2.36511300 1.79493700 0.00161100

H -1.07723900 0.67704300 -2.05623400

F -4.75100400 -0.80763300 -0.00053300

Br 2.46682400 -0.78863700 -0.00058800

Cl -2.93363200 -0.27128300 -0.00014100

N -0.95122900 2.32369600 -0.84992300

N -1.45715700 1.16420900 1.20971500

N 0.55436100 0.73001900 0.03737600

C 0.21195300 1.65688600 -0.86145200

C -1.67961900 2.08482500 0.28329400

C -0.42529300 0.28657200 0.90386100

H 0.96018200 1.90043800 -1.62134200

H -2.52419100 2.76077100 0.45368400

H -0.06566800 -0.35173400 1.71054500

F 4.14277100 -0.69217600 0.08258900

Br -1.48053200 -1.46762400 -0.19874100

Cl 2.38231100 -0.02401200 0.05502000

N 0.08324700 1.19948200 0.00226400

N 0.08381200 -1.19818600 0.00226700

N -1.96082300 0.00016900 0.00050300

C -1.25286400 1.14606300 0.00115500

C 0.72063400 0.00079500 0.00263300

C -1.25232000 -1.14539200 0.00115900

H -1.82496200 2.07769000 0.00085200

H -1.82398200 -2.07728800 0.00086000

F -5.85227400 -0.00067800 -0.00203800

Br 4.18585100 -0.00028200 -0.00106800

H 1.82785000 0.00103300 0.00313600

Cl -4.04409300 -0.00026500 -0.00082500

N -2.48641500 -2.44111700 -0.01180300

N -0.08230800 -2.32570200 0.01607900

N -1.36597900 -0.34458500 -0.00032900

C -2.47815100 -1.10017100 -0.01254200

C -1.24965500 -2.98662700 0.00323800

C -0.16898600 -0.97621500 0.01330800

H -3.43284400 -0.56771700 -0.02336200

H -1.19868200 -4.07934100 0.00549600

H 0.77315000 -0.38961900 0.02090100

F -2.25659800 3.47832700 0.00434400

Cl -1.77604300 1.75519700 0.00083000

Br 3.00811800 0.28718000 -0.00308200

N -1.27504600 1.30383800 -1.214110000

N -1.27498000 1.30366000 1.214263000

N 0.56852700 0.43386500 -0.000042000

C -0.04516300 0.83023500 -1.150176000

C -1.96555000 1.22984900 0.000088000

C -0.04510300 0.83006800 1.150191000

H 0.56083400 0.77692600 -2.059568000

H -2.92017700 1.75678700 0.000152000

H 0.56095000 0.77662700 2.059537000

F 4.45939200 -0.72120100 -0.000015000

Br -2.92063900 -0.83692700 -0.000031000

Br 2.57404700 -0.17593000 -0.000008000

N -1.42038100 2.31199200 -0.85558200

N -1.87665400 1.15522100 1.21362800

N 0.14134200 0.76252000 0.02721200

C -0.24168400 1.67415000 -0.87428900

C -2.13397700 2.06358200 0.28297000

C -0.81890300 0.31666000 0.91081700

H 0.48687000 1.93143000 -1.64867700

H -2.99934500 2.71270800 0.45244300

H -0.45001200 -0.32488900 1.71002000

F 3.94350100 -0.64353700 0.05636000

Br -1.85164300 -1.50298200 -0.19522100

Br 2.10102100 0.00407000 0.03422700

N 0.72990300 1.19888400 0.00313200

N 0.73040500 -1.19724900 0.00313800

N -1.31826800 0.00039700 0.00143200

C -0.60547700 1.14537600 0.00206600

C 1.36828300 0.00095100 0.00346100

C -0.60499200 -1.14429100 0.00207300

H -1.17571900 2.07814600 0.00183200

H -1.17485200 -2.07729400 0.00184500

F -5.39895500 -0.00082500 -0.00265900

Br -3.49900600 -0.00020700 -0.00080400

Br 4.82827200 -0.00039400 -0.00156600

H 2.47568800 0.00115700 0.00370400

N 1.42073000 3.23673000 -0.01316500

N -0.86572500 2.48925200 0.01830600

N 0.89706300 0.91663100 -0.00127600

C 1.76879000 1.94266600 -0.01477300

C 0.08398500 3.43614700 0.00460300

C -0.42509500 1.21155500 0.01423800

H 2.83047100 1.68288700 -0.02763000

H -0.25443200 4.47631400 0.00796000

H -1.17865800 0.39597400 0.02187000

F 2.78347500 -2.73107100 0.00447100

Br 1.84603500 -1.09068500 0.00080300

Br -3.13687000 -0.85263000 -0.00348600

N -1.73848100 1.32087800 -1.21311100

N -1.73832300 1.32049900 1.21345500

N 0.14690700 0.52383600 -0.00008700

C -0.49150300 0.89576800 -1.14784100

C -2.42698300 1.21653500 0.00019900

C -0.49135700 0.89540800 1.14788400

H 0.11101000 0.86757600 -2.06110200

H -3.40247900 1.70396200 0.00033500

H 0.11128400 0.86693800 2.06105000

F 4.32861600 -0.68767300 0.00004900

Br -3.29055900 -0.88561900 -0.00006600

I 2.32378400 -0.12180200 -0.00003200

N -1.85666800 2.28130500 -0.85727000

N -2.26229900 1.12210500 1.21906200

N -0.23146500 0.78673200 0.02228000

C -0.65796200 1.68325400 -0.87852100

C -2.55513600 2.01763000 0.28709000

C -1.17989900 0.31835400 0.91063500

H 0.05293200 1.96486000 -1.66121200

H -3.43846200 2.64123200 0.45986900

H -0.79342200 -0.31206500 1.71057800

F 3.89217300 -0.60586000 0.04133200

Br -2.15643500 -1.53410500 -0.19412700

I 1.91388000 0.02652800 0.02470800

N 1.26829500 1.19759900 0.00486500

N 1.26841800 -1.19690500 0.00487000

N -0.78604900 0.00024700 0.00261800

C -0.06650300 1.14353800 0.00353800

C 1.90754900 0.00038100 0.00534700

C -0.06638200 -1.14297800 0.00354300

H -0.63314200 2.07862900 0.00306200

H -0.63293000 -2.07812400 0.00306900

F -5.16570600 -0.00038100 -0.00366500

Br 5.36445600 -0.00018800 -0.00253300

H 3.01514500 0.00042900 0.00588900

I -3.13049600 -0.00006000 -0.00097000

N 0.33130600 3.64541500 -0.01351500

N -1.73125400 2.41032100 0.01872000

N 0.33909600 1.26353500 -0.00106400

C 0.95799200 2.46137300 -0.01497600

C -1.01614500 3.54463800 0.00452900

C -1.01716800 1.26337100 0.01489000

H 2.05097800 2.44686600 -0.02815500

H -1.57660500 4.48398100 0.00748700

H -1.56832500 0.29890800 0.02283000

F 3.16466900 -2.11842200 0.00440300

I 1.79071600 -0.62283100 0.00055400

Br -3.09766000 -1.42871600 -0.00362200

N 1.62602800 -2.20041900 -0.95595500

N 1.95091100 -1.08223300 1.14844100

N -0.20965600 -1.14049800 0.14063700

C 0.32751400 -1.85869100 -0.85375300

C 2.36992200 -1.80442700 0.09806900

C 0.66007000 -0.69955300 1.07599300

H -0.35423400 -2.19185000 -1.64159600

H 3.42089800 -2.10873200 0.09689700

H 0.26202400 -0.07799700 1.87706300

P -2.50285200 -0.52930100 -0.05423400

F -4.09596200 0.14100300 0.09610500

H -2.37086000 -0.76551400 1.34622500

H -1.81990700 0.71991200 -0.04168200

Br 0.90150000 1.94950700 -0.16977300

N -0.13173200 -1.19427800 0.00060500

N -0.15148000 1.20011400 0.00052400

N 1.92771700 0.01911200 0.00024600

C 1.20644100 -1.12043700 0.00032900

C -0.77955000 -0.00293400 0.00065000

C 1.18668300 1.14720600 0.00040200

H 1.77438300 -2.05582200 0.00015500

H 1.73432400 2.09510400 0.00048500

P 4.32310600 -0.16877500 -0.00051500

F 6.02975900 0.07842400 -0.00033000

H 4.08466600 0.76974100 -1.04569700

H 4.08480600 0.76722300 1.04691200

H -1.88475100 -0.01052000 0.00074300

Br -4.28859500 -0.00164400 -0.00028000

N -3.69968500 -0.06681200 -0.04371400

N -2.13115000 -1.88742300 0.05557900

N -1.34536300 0.36319500 0.01425600

C -2.62987700 0.75142600 -0.04141900

C -3.37254800 -1.37489500 0.00847900

C -1.13356200 -0.97313600 0.05806600

H -2.81622900 1.82883700 -0.09218400

H -4.20285900 -2.08790200 0.01026500

H -0.08382700 -1.31003600 0.08780300

P 0.29264300 2.32166600 -0.12788400

F 1.47587700 3.54337600 0.08708500

H -0.06412500 2.24869900 1.25272600

H 1.17638200 1.20271900 -0.07329500

Br 2.32478400 -1.36802200 -0.01098400

N -1.30058300 1.53734400 -1.17959400

N -1.31645500 1.51249300 1.22240400

N 0.56415000 0.66661700 0.02474100

C -0.07173900 1.01914800 -1.11229600

C -1.92294000 1.63943300 0.01777000

C -0.08786300 0.99568800 1.16140500

H 0.47719800 0.86586700 -2.04607700

H -2.95392400 1.99026000 0.01503400

H 0.44524700 0.82384200 2.10102700

As 2.75992200 -0.22329400 -0.12925800

F 4.45293300 -0.93110200 0.19165000

H 2.92126000 0.76773100 1.01251000

H 2.09674200 -1.28102800 0.73149000

Br -3.06499700 -1.01025300 -0.00421300

N 1.77009900 -2.31181000 -0.92946400

N 2.15822100 -1.23710200 1.18664700

N 0.04567600 -1.02776000 0.10341000

C 0.52191100 -1.81217500 -0.87190400

C 2.51839900 -2.01233100 0.15352400

C 0.93387500 -0.68472400 1.06399800

H -0.16952400 -2.06486500 -1.68101900

H 3.51879600 -2.45349200 0.19339600

H 0.58656600 -0.01781800 1.85156400

As -2.19830500 -0.20973500 -0.06703400

F -3.85021700 0.60876500 0.18327100

H -2.14559300 -0.64565400 1.38977900

H -1.41455800 1.06797500 0.15183400

Br 1.57592200 1.84709500 -0.16973500

N 0.79785700 -1.18316500 0.00085100

N 0.81316900 1.21107600 0.00086000

N -1.26246300 0.02703200 0.00119600

C -0.53970800 -1.11197400 0.00109500

C 1.44385200 0.00921100 0.00064900

C -0.52428800 1.15748700 0.00115700

H -1.10528000 -2.04895400 0.00119800

H -1.07469800 2.10342300 0.00138500

As -3.68485300 -0.12921800 -0.00034900

F -5.50274400 0.19477100 -0.00127400

H -3.44487500 0.87952600 1.11009500

H -3.44341700 0.88155600 -1.10862700

H 2.54955000 0.00288400 0.00029000

Br 4.94069900 -0.00057500 -0.00054600

N -3.75989500 -0.07966300 -0.03282600

N -2.34233600 -2.01844000 0.08902200

N -1.37925200 0.15799200 -0.00955500

C -2.62892300 0.64903600 -0.05833700

C -3.53871600 -1.40877300 0.04325100

C -1.27313400 -1.19005900 0.06110700

H -2.72777800 1.73722100 -0.12554000

H -4.42364800 -2.05204700 0.06843600

H -0.25369800 -1.61264900 0.08821800

As 0.41371700 1.96052100 -0.10604000

F 1.75622300 3.17605500 0.21076800

H -0.06215900 1.99237300 1.34034700

H 1.27728800 0.72583200 0.07979800

Br 2.10703800 -1.96551000 -0.01289900

N -1.14174800 1.64724800 1.20209000

N -1.14435300 1.65188300 -1.19906300

N -1.95511900 -0.24508700 -0.00127800

C -1.65865600 0.41112700 1.13474300

C -0.89101200 2.20225200 0.00236000

C -1.66145400 0.41571800 -1.13540700

H -1.87047700 -0.10383900 2.07466500

H -0.45029400 3.20224700 0.00378600

H -1.87571900 -0.09546600 -2.07684900

F -3.48372700 -2.36327900 0.00011200

I 1.76151800 -0.37089400 -0.00044700

H -2.85512000 -1.62892100 -0.00133000

N -0.94602900 1.37271200 1.20492700

N -0.94243000 1.38448600 -1.19615800

N -2.38514800 -0.09891400 -0.00504400

C -1.90039600 0.43885300 1.13374800

C -0.43673500 1.73620100 0.00689700

C -1.89692600 0.44992600 -1.13702000

H -2.33085400 0.07697600 2.07154300

H 0.38699100 2.44952400 0.01162900

H -2.32435900 0.09726000 -2.07969200

F -4.45199000 -1.67524800 -0.00111900

I 1.94928000 -0.39215700 -0.00066400

H -3.65614700 -1.12006500 -0.00606000

N -1.99134500 -1.64273400 -1.02746100

N -1.09247100 -1.53942300 1.19834500

N -1.78296000 0.45634300 0.09150700

C -2.14553900 -0.30934200 -0.94919700

C -1.49675000 -2.19478800 0.10064400

C -1.17508900 -0.19839200 1.10269300

H -2.60848300 0.19872900 -1.79950500

H -1.41918400 -3.28560700 0.11934300

H -0.80814200 0.39798000 1.93771200

F -2.74137600 2.88331600 0.08878600

I 1.78816900 0.18883100 -0.08532500

H -2.29304200 2.02685200 0.10400200

N -1.48767800 -1.19610000 -0.00276800

N -1.49135500 1.19882400 -0.00276500

N -3.55819500 -0.00181300 -0.00055000

C -2.82584900 -1.13479300 -0.00131300

C -0.85525600 0.00232600 -0.00373400

C -2.82934300 1.13341300 -0.00129700

H -3.37914400 -2.07843700 -0.00044600

H -3.38557300 2.07533300 -0.00044100

F -6.17188300 -0.00060900 0.00448000

H -5.20615500 -0.00194300 0.00254800

I 2.86970000 -0.00010300 0.00082500

H 0.24702600 0.00395300 -0.00506700

N -3.94132300 -0.89809700 -0.00639800

N -1.69268600 -1.75011400 0.00714500

N -2.07387000 0.59882000 0.00047300

C -3.39242600 0.32956500 -0.00583300

C -3.02785200 -1.89161200 0.00059200

C -1.24792200 -0.47368000 0.00657000

H -4.06917200 1.18884600 -0.01089000

H -3.41670300 -2.91445300 0.00083800

H -0.15862700 -0.30075200 0.01107800

F -2.12773000 3.23480600 0.00320400

H -1.89693700 2.30532800 0.00220600

I 2.42746000 -0.05343600 -0.00091700

N -0.13325800 2.05652200 -1.20190100

N -0.13339700 2.05551600 1.20247000

N 1.33424900 0.64573000 -0.00022000

C 0.82262900 1.12119900 -1.14740500

C -0.58325500 2.46243300 0.00037700

C 0.82241800 1.12032100 1.14737200

H 1.23616300 0.72441600 -2.07664700

H -1.37868500 3.21077100 0.00070700

H 1.23600200 0.72279300 2.07627400

F 4.56469500 -1.51509400 0.00005600

I -2.02974100 -0.81850500 -0.00008300

Cl 3.03274300 -0.53937900 -0.00005400

N 0.17322900 1.51179300 1.21197300

N 0.17338500 1.51220200 -1.21160500

N -1.52836000 0.40260700 -0.00011400

C -0.98322600 0.87567800 1.15219200

C 0.85250100 1.55604300 0.00023300

C -0.98307900 0.87606300 -1.15218600

H -1.57370600 0.72921200 2.06097200

H 1.74660700 2.17833700 0.00039600

H -1.57342900 0.72989700 -2.06109900

F -5.09630700 -1.08831300 0.00011500

Cl -3.35555700 -0.38162500 -0.00015400

I 2.25031700 -0.58845100 -0.00003600

N 0.02528900 2.65883200 -0.91804200

N -0.67869900 1.80383300 1.22619100

N 1.08249300 0.76894900 0.03214500

C 0.96143600 1.69829800 -0.92061900

C -0.68655600 2.69940000 0.24757200

C 0.07719800 0.68035900 0.96329200

H 1.70311100 1.67696900 -1.72402200

H -1.31463900 3.58420700 0.39137300

H 0.25324900 -0.01581200 1.78157300

F 4.16085000 -1.55948600 0.06779700

I -1.66574000 -0.95327400 -0.11289100

Cl 2.65169400 -0.45741800 0.04709500

N -0.62895300 1.20027000 0.00150600

N -0.62784400 -1.19777200 0.00150800

N -2.67299200 0.00030800 0.00027400

C -1.96533600 1.14626000 0.00065500

C 0.00547400 0.00153700 0.00201900

C -1.96427200 -1.14499200 0.00066300

H -2.53689400 2.07812400 0.00017100

H -2.53496900 -2.07738400 0.00017800

F -6.56809000 -0.00127600 -0.00109200

Cl -4.76432800 -0.00054800 -0.00070200

I 3.68154800 -0.00034800 -0.00046000

H 1.10954300 0.00201300 0.00275600

N -3.13280700 -2.36040700 -0.00963500

N -0.72639800 -2.34642000 0.01326700

N -1.92651000 -0.31141800 -0.00101400

C -3.06888400 -1.02078300 -0.01079000

C -1.92059800 -2.95820300 0.00329100

C -0.76038700 -0.99593500 0.01025100

H -4.00111000 -0.44992800 -0.02012500

H -1.91541000 -4.05196300 0.00578400

H 0.20176400 -0.45051300 0.01636200

F -2.64636400 3.55222300 0.00370600

Cl -2.24637800 1.81509800 0.00079600

I 2.69282400 0.13401800 -0.00158000

N 0.74736900 2.15800200 1.20155200

N 0.74736900 2.15842400 -1.20084000

N -0.81799300 0.85042300 0.00012400

C -0.26356400 1.28247100 1.14611000

C 1.21207400 2.54819400 0.00042300

C -0.26356100 1.28286900 -1.14570700

H -0.69265400 0.90517800 2.07629600

H 2.04247800 3.25786200 0.00054900

H -0.69264500 0.90590000 -2.07602800

F -4.30711500 -1.25694300 -0.00004300

I 2.30368100 -0.94057000 -0.00021400

Br -2.65243200 -0.30729800 0.00000100

N 0.70972900 1.57068700 1.21043600

N 0.70995700 1.57116100 -1.20994400

N -1.05501900 0.55045600 -0.00011800

C -0.47611600 0.99014200 1.15002800

C 1.38627100 1.59316700 0.00031700

C -0.47589800 0.99059900 -1.14998700

H -1.06415100 0.86571100 2.06380900

H 2.31446700 2.16275200 0.00051400

H -1.06376100 0.86653400 -2.06392800

F -4.81954800 -0.96679700 0.00038700

I 2.70226300 -0.63442800 -0.00004000

Br -3.00539300 -0.25310500 -0.00018600

N -0.61924800 2.70582300 -0.92164800

N -1.22250200 1.79426300 1.22733400

N 0.62856700 0.92707500 0.02485000

C 0.40392600 1.83944000 -0.92871700

C -1.32552700 2.68211700 0.24638000

C -0.35590800 0.75795800 0.96606400

H 1.13314600 1.88805200 -1.74233900

H -2.03963800 3.49905500 0.38969200

H -0.12171200 0.07479100 1.78039200

F 4.06388600 -1.22577400 0.04279800

I -1.95125800 -1.06312600 -0.11135900

Br 2.40077800 -0.22147000 0.03065600

N 0.02648100 1.19924100 0.00611900

N 0.02731600 -1.19722300 0.00613600

N -2.02144500 0.00030000 0.00243400

C -1.30910000 1.14546700 0.00374400

C 0.66179900 0.00122900 0.00711200

C -1.30829800 -1.14437500 0.00375300

H -1.87907300 2.07829700 0.00303700

H -1.87762100 -2.07760200 0.00306600

F -6.10415300 -0.00074200 -0.00481700

Br -4.20703800 -0.00030900 -0.00165800

I 4.33361400 -0.00028200 -0.00195800

H 1.76603300 0.00158100 0.00857700

N -2.36114900 3.07220200 0.00123500

N 0.00690500 2.65064900 -0.00097000

N -1.52079900 0.84694600 -0.00037000

C -2.52652400 1.74231600 0.00082700

C -1.06546900 3.45660200 0.00021300

C -0.25491300 1.32622500 -0.00120100

H -3.54197100 1.33786300 0.00155000

H -0.87484900 4.53355200 0.00036200

H 0.60136800 0.62553500 -0.00200900

F -2.87174100 -3.03425100 0.00116500

Br -2.17879000 -1.28014100 -0.00050900

I 2.94576500 -0.36836200 0.00017200

N -1.28028900 2.20900000 -1.20035500

N -1.28050200 2.20907600 1.20023700

N 0.36615400 0.99488600 0.00012700

C -0.22275800 1.39028900 -1.14380500

C -1.76141700 2.57980700 -0.00011200

C -0.22297200 1.39034500 1.14392500

H 0.21933800 1.03387500 -2.07614200

H -2.62362700 3.25077000 -0.00021000

H 0.21893900 1.03397500 2.07636800

F 4.19680500 -1.12032800 -0.00031800

I -2.51550300 -1.05544100 0.00000500

I 2.38379500 -0.17642800 0.00004700

N 1.19257800 1.61163300 1.20965700

N 1.19268300 1.61189400 -1.20936500

N -0.62108100 0.66431400 -0.00003100

C -0.01654700 1.08337200 1.14792900

C 1.87322100 1.59503300 0.00017300

C -0.01644600 1.08361600 -1.14785100

H -0.60666900 0.98964300 2.06441400

H 2.82550500 2.12380100 0.00027200

H -0.60648700 0.99008700 -2.06440800

F -4.67992900 -0.91488300 0.00035600

I 3.06351800 -0.68330200 -0.00002300

I -2.74056700 -0.17814300 -0.00010600

N -1.13564000 2.71103700 -0.92331700

N -1.66493600 1.77468600 1.23183900

N 0.23195700 1.01177600 0.01798900

C -0.06285200 1.90787500 -0.93534500

C -1.83123800 2.65080900 0.24844900

C -0.73426700 0.79985600 0.96988900

H 0.65034400 1.99897200 -1.75964800

H -2.59533800 3.42092600 0.39264400

H -0.46570000 0.12626400 1.78146600

F 4.05647100 -1.06999900 0.03514700

I -2.22771900 -1.13863600 -0.10949800

I 2.22117100 -0.11702300 0.02054900

N 0.58447900 1.19827100 0.00482600

N 0.58506100 -1.19663900 0.00483500

N -1.46939400 0.00031900 0.00203000

C -0.75057300 1.14390300 0.00303600

C 1.22066900 0.00096800 0.00559100

C -0.75001500 -1.14291600 0.00304300

H -1.31702300 2.07898900 0.00237900

H -1.31601200 -2.07827700 0.00239800

F -5.85092700 -0.00059600 -0.00316000

I -3.81783900 -0.00017100 -0.00097800

I 4.88849400 -0.00024300 -0.00156600

H 2.32512100 0.00121300 0.00666400

N 1.63488300 3.56202200 -0.01031500

N -0.65938800 2.84475000 0.01310300

N 1.08562800 1.24414600 0.00051100

C 1.96749800 2.26423400 -0.01021900

C 0.30147800 3.78044700 0.00213400

C -0.23098700 1.56488300 0.01152400

H 3.02680300 1.99467300 -0.01921500

H -0.02361700 4.82470900 0.00323500

H -0.99058000 0.75976500 0.01859500

F 3.03293900 -2.71060700 0.00203600

I 2.05439200 -0.93505100 0.00046500

I -3.11033300 -0.61961800 -0.00168500

N -0.13887900 2.91771700 -1.00717800

N -0.85522600 2.18965100 1.16954700

N 1.02979700 1.16975000 0.12227400

C 0.84855100 2.00781400 -0.90743300

C -0.93281500 2.97332300 0.08251200

C 0.10166100 1.24312700 1.10018000

H 1.56830500 1.93972300 -1.72808700

H -1.71655000 3.73650200 0.07938700

H 0.19154100 0.54220600 1.92996100

P 2.80136300 -0.43685100 -0.06761900

F 3.91620000 -1.75017000 0.09443100

H 2.80612700 -0.13346700 1.32621600

H 1.62381400 -1.23695600 -0.01875400

I -1.54893800 -1.20432300 -0.09563000

N -0.59645100 -1.19771200 -0.00047800

N -0.57268100 1.19709300 -0.00050800

N -2.65366500 0.01933000 -0.00080000

C -1.93476400 -1.12159700 -0.00072100

C 0.05015500 -0.00716700 -0.00038800

C -1.91121800 1.14634400 -0.00071600

H -2.50382800 -2.05616300 -0.00085100

H -2.45685700 2.09524100 -0.00082300

P -5.06038300 -0.16751100 0.00019300

F -6.76459100 0.08113600 0.00113500

H -4.81741200 0.76931500 1.04594200

H -4.81851300 0.76947900 -1.04565900

H 1.15263600 -0.01641400 -0.00011000

I 3.76916200 -0.00029200 0.00022300

N -4.02133900 -0.93443600 -0.04126200

N -2.02176500 -2.26679100 0.05432200

N -1.86907100 0.11278500 0.00987700

C -3.21117900 0.14126900 -0.04255200

C -3.35538700 -2.10682800 0.01057100

C -1.30867000 -1.11791800 0.05370100

H -3.68030700 1.12882400 -0.09343800

H -3.96345000 -3.01663400 0.01517900

H -0.20909400 -1.16561900 0.08245200

P -0.84647400 2.46150400 -0.12614200

F -0.05184800 3.96213900 0.08707000

H -1.13951800 2.27330800 1.25846000

H 0.31817100 1.63772700 -0.09991800

I 2.34857700 -0.62866900 -0.00651200

N -0.82575200 2.87762200 -0.98643000

N -1.40125700 2.07603100 1.20594300

N 0.53528700 1.24284500 0.09295500

C 0.24497500 2.06511300 -0.92456000

C -1.58364500 2.85687000 0.13029200

C -0.36969400 1.21567900 1.09598000

H 0.94271700 2.07087300 -1.76684500

H -2.42995300 3.54921200 0.16069200

H -0.18685000 0.52208200 1.91624800

As 2.49903900 -0.14551400 -0.07497700

F 3.88193600 -1.35610900 0.18267100

H 2.56897500 0.31564500 1.37333000

H 1.40924700 -1.17002000 0.17217600

I -1.84184200 -1.29211900 -0.09477200

N 0.08233200 -1.18080600 0.00060400

N 0.09684800 1.21391100 0.00055600

N -1.97814700 0.02893900 0.00013900

C -1.25551400 -1.11004000 0.00030400

C 0.72471600 0.01207500 0.00065500

C -1.24089600 1.15980600 0.00033300

H -1.82041600 -2.04727500 0.00024400

H -1.79125700 2.10561900 0.00021500

As -4.40887000 -0.13011300 -0.00028900

F -6.22481500 0.19254400 -0.00010800

H -4.16598600 0.87858900 1.10966900

H -4.16579400 0.88067700 -1.10830600

H 1.82760200 0.00592100 0.00074800

I 4.43122300 -0.00128400 -0.00016800

N -3.53567900 -2.07529100 -0.02877600

N -1.28167400 -2.90432700 0.08685600

N -1.68543900 -0.55845500 -0.01595200

C -2.99833800 -0.84223500 -0.05958100

C -2.61556200 -3.05970300 0.04653300

C -0.85266800 -1.62286900 0.05421300

H -3.68356800 0.00880500 -0.12657700

H -2.99583800 -4.08525300 0.07597800

H 0.22926900 -1.41565800 0.07892500

As -1.21548000 1.94556400 -0.10494800

F -0.77877100 3.70036100 0.21021700

H -1.58957600 1.69309400 1.34936000

H 0.19691100 1.40969600 0.04862700

I 2.62795300 -0.43777700 -0.00748800