26
L1
  N   3.85932357351507      9.83519268842771     10.59126424253554
  N   4.11797003197462      9.05876411110228     11.62376942813584
  N   4.56192052919211     10.04523526651840      7.05949375458825
  C   4.49992099156853      9.58987580299348      9.42614488777169
  C   4.19484601455151     10.47949551821862      8.28224463067735
  C   4.29582196936964     10.84027075080153      6.01640097269324
  H   4.59674305241071     10.46334978445855      5.03503557933503
  C   3.55616837390445     11.70968749985810      8.49980448163269
  H   3.28217939971082     12.01158402178047      9.50927472123029
  C   3.66828306440417     12.08613420085008      6.13202367895951
  H   3.48157537951557     12.69045954827656      5.24400464502560
  C   3.29264036695400     12.52574962926087      7.40106210996329
  H   2.80283619010095     13.49076272726684      7.53616857514443
  N   5.65441093028510      7.81561919325138     10.28314731430212
  N   5.39552668424580      8.59188658877257      9.25055949805782
  N   4.95849385611250      7.61035070896168     13.81594604932789
  C   5.01445260291234      8.06149815862150     11.44847557239714
  C   5.32061651027472      7.17293297709818     12.59281674535525
  C   5.22568393354243      6.81634991122220     14.85957839995343
  C   5.95529744222455      5.94068917769674     12.37540678826133
  H   6.22532044815555      5.63629531677512     11.36561053346856
  C   5.84944932872231      5.56855738496631     14.74413094001713
  H   6.03718461842436      4.96535542945379     15.63269716070251
  C   6.21998370038286      5.12575896437688     13.47471922936636
  H   6.70672161157782      4.15919281310016     13.33963822245902
  H   4.92889939596746      7.19584182588993     15.84120183863861

34
L2
  N   5.91849281717080      7.13625901734671     13.69836330175858
  N   7.22843796472165      6.81045010148122     13.41137749803799
  N   6.69490777083214      6.86089224487391     11.12279015220638
  N   9.33324514266063      6.46142925770899     10.59637634915586
  N   9.95196343250306      5.04496525437317      8.38919176984830
  N   7.07177639346278      6.56970750091964      9.89463470551619
  N   8.71255710402308      5.64323620520526      8.48738673888915
  N   8.95703001008033      6.75078012428083     11.82446088176006
  C   8.35249169205234      6.20032555556089      9.70523239012767
  C   7.63424949451558      6.75788469937433     12.08703261207249
  C   5.83581026326725      7.07584610167568     15.02482880290991
  C   7.96720244597067      6.53396702151823     14.56212814580011
  C   7.99585389111438      5.56972985125388      7.29333844226852
  C   10.01634933836474      4.59511483579577      7.13897970535533
  C   9.39409454397424      6.10831942149861     14.60273100465428
  H   9.57946481975241      5.24031595088475     13.95475778507850
  H   9.64499614904586      5.83525547768066     15.63528442035902
  H   10.06989161820301      6.90853991544734     14.27258673430036
  C   4.55258112050330      7.38030203066091     15.72241806279129
  H   4.67359279938759      8.23056894853818     16.41008339818162
  H   4.22229000586967      6.52044773210959     16.32410323747563
  H   3.76822678900714      7.62406729724832     14.99541245373440
  C   7.08350335296003      6.70296658391368     15.60358858874953
  H   7.30931603595299      6.56386569596233     16.65630440887440
  C   6.63877854234001      6.13326991820456      7.05009660718888
  H   5.87246406802936      5.63075319055671      7.65568322856080
  H   6.39419995122733      6.00074025033288      5.98889036249664
  H   6.59181368920214      7.20297588413565      7.29575343045667
  C   8.82544771269791      4.90330420184059      6.41982064244864
  H   8.59928185212646      4.66994392855703      5.38394775450696
  C   11.22351614239460      3.86542287139417      6.65261847856311
  H   10.95940492413250      2.85087036670772      6.31895144884867
  H   11.97399920132903      3.79040879567628      7.44911396106526
  H   11.67236892112457      4.38384376728118      5.79225249595811

17
L3
  N   0.16643649293691      7.01439437016935     16.20778616998288
  N   2.02596903712208      7.64683398626366     14.27309929327444
  N   2.82478936375475      8.33226506601907     13.46824508779487
  N   0.23057020110024      7.96709333749591     12.73932868635074
  C   0.71461800195871      7.59456512202762     13.94363358394677
  C   -0.23609899100263      7.01958825046587     14.92143188291084
  C   -1.48017499816588      6.52836893254229     14.50118063605441
  H   -1.75288262188553      6.55850543844299     13.44757027353521
  N   1.03625210117998      8.63642462334025     11.92959429736288
  C   -0.67608333555712      6.50697534954567     17.11553059896768
  H   -0.33221363559900      6.52187721613948     18.15328482550339
  C   -2.34109685174093      5.99754984700397     15.46064047907702
  H   -3.31369757710084      5.59995739006586     15.16863052687592
  C   2.27510765722302      8.89215881712539     12.37985985806235
  H   2.90914614161208      9.53693777696124     11.77015466058085
  C   -1.93432795324897      5.98414219502310     16.79459464660442
  H   -2.57561303258686      5.58093228136815     17.57868449311515

21
L4
  N   6.37237145123150     10.14185547603153     16.21062041201208
  N   4.10133498350158     10.10502979193787     16.79190739946515
  N   6.66049069247589     10.46762425821401     17.52255372933380
  N   2.86368836997455      9.82389042473991     16.42614035233202
  N   4.78489136314719      9.95386505357359     14.50246312188778
  N   3.54254626616923      9.65914147989174     14.15563579980946
  C   7.98755213605405     10.48095288252542     17.58637078637534
  C   7.53073214032690      9.94085534041455     15.45206729297225
  C   5.04712176497145     10.03384741727404     15.82426184913158
  C   2.64474047186786      9.50620181102797     15.13918442932297
  H   1.64015500630815      9.18649561387656     14.86231317220732
  C   8.56996803049121     10.15633212810140     16.32541348457368
  H   9.62597183949707     10.08027091914521     16.08523135245380
  C   7.58799515767395      9.54085246176454     14.01837168853340
  H   8.63669631391729      9.35498321830547     13.75473724647428
  H   7.18747802635970     10.32200685710677     13.35884718174920
  H   7.00804417446589      8.62781186579275     13.82581011040580
  C   8.68644026295832     10.80947513857581     18.86238266989533
  H   7.95981255202069     11.00265493778890     19.66087947506205
  H   9.32305414673466     11.69843272115487     18.73985675980403
  H   9.34145484985271      9.98133020275678     19.17147168619822

176
complex 1
  Cu  4.02090798068474      9.41273965245708     13.56756641875087
  Cu  5.53646148130285      8.26908831183516      7.30890176772474
  P   2.24215687056415      9.74801903808974     14.86472387683824
  P   5.56469861591334     11.07405330913234     13.59014446836181
  O   4.42601503023769     11.13883942447738     16.17972300796722
  N   3.88096584769163      9.86538234400383     10.65081759163520
  N   4.12880238970599      8.99890048201376     11.63478243057899
  N   4.59479071921946     10.08921729092082      7.16324484799033
  C   4.51419304991235      9.67854152731869      9.50046474947093
  C   4.21066567580053     10.56502580313332      8.37309851315354
  C   3.73909637327458     10.38466490068913     17.11321414568830
  C   5.80120744786146     11.13241375519510     16.31352099566404
  C   2.59373713682238      9.72353341022854     16.65445162376664
  C   4.21070601683422     10.29989495451538     18.42563467174266
  C   1.86396218569737      8.96435356298947     17.57949210652603
  H   0.96837772359002      8.43256635601262     17.25885397061817
  C   2.30141937411056      8.86608082207288     18.90062120578400
  H   1.73259082080848      8.26958917835124     19.61471968166838
  C   4.88069673190154     12.73738914123951     13.34365415405072
  C   3.46811885588775      9.51632484021959     19.31560100457931
  H   3.79407847002057      9.41570619846649     20.35054043515547
  C   8.54735850964286     11.15514667333019     16.46003971067128
  H   9.63569847233371     11.17437076990073     16.52689440357720
  C   7.93172643825655     11.19637612504504     15.20835090319518
  H   8.53370271145091     11.23890225953434     14.30098806473536
  C   1.42824413494734     11.33660713777176     14.51268616677238
  C   7.58379205623227      9.67103526390101     12.27890574455579
  H   7.59465931836171      9.03234372823445     13.16393415039067
  C   6.53398568204430     11.16460225549901     15.12112959184236
  C   7.78363873519683     11.08917175373881     17.63066734786252
  H   8.29076579078889     11.05358050534466     18.59458721562387
  C   3.80946826422445     12.88336697646268     12.45004244841298
  H   3.40117873194774     12.00466209901482     11.94827416250955
  C   5.45669301076517     11.10643664873204     18.79489907466842
  C   0.92031533704555      8.50755935713245     14.66864165646468
  C   6.38491357698094     11.08786287618476     17.58039554216442
  C   1.43402047097788     12.40844065168562     15.41210786255278
  H   1.89752912909658     12.30119964355796     16.39326016115563
  C   6.75917337091222     10.81227995609997     12.24178623368489
  C   0.82237083221951     11.48744288682441     13.25381898375993
  H   0.83126839031312     10.66031994476939     12.54092914628493
  C   4.31529814085693     10.81416135558351      6.06761620024327
  H   4.63341676909455     10.38899650730299      5.11491684350867
  C   6.74434601077813     11.60730849513967     11.08472971903123
  H   6.10734860421037     12.49084728252254     11.03810449275335
  C   8.35557939324600     10.13535230544362     10.03090578716104
  H   8.96555060671539      9.86870734406602      9.16720206352702
  C   0.20135656100113     12.68763551808904     12.91588884067394
  H   -0.27925161315052     12.79325481769774     11.94211742148361
  C   3.54991967755596     11.78570284216344      8.52612345167101
  H   3.26608874168211     12.12587797272965      9.51995599430570
  C   8.38443677379914      9.34532098425541     11.18449376638661
  H   9.01953412373729      8.45955941503066     11.22704091003224
  C   1.29610251415290      7.19344654939795     14.35348366158494
  H   2.34952165156068      6.95456707382452     14.20231542910963
  C   3.27075999302439     14.14631834098513     12.20801404088885
  H   2.44139687341825     14.25582190701581     11.50918752890482
  C   0.83163838377457     13.61928637506998     15.05867961104649
  H   0.84234114745536     14.45242438324744     15.76297604658546
  C   3.77734701502255     15.26363884134651     12.87827986267124
  H   3.34496379294672     16.24933210295488     12.69966004087579
  C   -0.43688462193041      8.81757777133512     14.84103148069952
  H   -0.73854704725114      9.83644045594036     15.08640464729232
  C   3.65907521750560     12.04135617304376      6.13685591676779
  H   3.45574524740925     12.59730404628814      5.22212004092398
  C   0.20838135113383     13.75828053527693     13.81682706766733
  H   -0.26799650095511     14.70197574122941     13.54730516617564
  C   5.38897785812963     13.85776975068276     14.01471752149855
  H   6.21585864587682     13.74770005782311     14.71751488627006
  C   7.53785414404440     11.26651413728534      9.98720227508110
  H   7.51183764939577     11.88754607036716      9.09140300475501
  C   -1.02464984863317      6.51206191742751     14.38430982655890
  H   -1.78360145577495      5.73675995372936     14.26892186528399
  C   3.27500928501903     12.53669417976381      7.38656224110240
  H   2.76569640035485     13.49688730963786      7.46963234438665
  C   4.83040225904354     15.11710218624576     13.78623624581596
  H   5.22202198654821     15.98649491615274     14.31655436030495
  C   0.32764721881195      6.19736646829688     14.22080973489685
  H   0.62798663190067      5.17727329209155     13.97694446666101
  C   -1.40486838862066      7.82227942206807     14.69283710714973
  H   -2.45950798597461      8.07027969286618     14.82200575857157
  C   6.14335119755087     10.56373817405530     20.05259460904077
  H   5.46477147264328     10.61509464748346     20.91398692024552
  H   7.02247042119085     11.17186207886951     20.30256289559945
  H   6.46483124393734      9.52090294843786     19.92118460697732
  C   5.02156463169645     12.57749908537668     19.04376875630122
  H   4.52610736102515     13.00343645344491     18.16077799322052
  H   5.90183425574510     13.19245105093569     19.27945931498226
  H   4.32196840533084     12.62135097090101     19.89067467330213
  N   5.63661290574954      7.79336978251164     10.22575716061615
  N   5.39337574532771      8.66300585776860      9.24378869087595
  N   4.93289599693625      7.57608652906206     13.71441165838980
  C   5.00441089133236      7.98074116803817     11.37647875760086
  C   5.30677102507436      7.09370192825375     12.50392583764812
  C   5.20701764129001      6.85011569724173     14.81045814435837
  H   4.89594328219465      7.28039244507679     15.76320013824203
  C   5.95525334472609      5.86660758517272     12.35097968964681
  H   6.23276460258895      5.52143889224899     11.35709038685137
  C   5.84990731862039      5.61578556345952     14.74119298804211
  H   6.04950484678167      5.05876465540975     15.65609969939672
  C   6.22599900912347      5.11498202985328     13.49128997312727
  H   6.72558713536063      4.14967276936429     13.40841810238390
  P   7.35590515702641      7.96657336324401      6.06153628921952
  P   4.02244162020029      6.58298657540490      7.24433292843471
  O   5.24002431077276      6.51000354324177      4.69718382701080
  C   5.94935643758457      7.25674263540937      3.77489297525792
  C   3.86974007152390      6.50059224781756      4.51847277704920
  C   7.06944275634688      7.94180223692629      4.26041124128937
  C   5.52247363452997      7.31220407690697      2.44559198006200
  C   7.82570456093555      8.68745609187248      3.34551564012126
  H   8.70399402811431      9.23512992651906      3.68670434124300
  C   7.43584506955721      8.75254000808224      2.00764576133366
  H   8.02522861438806      9.33816274558372      1.30127487312293
  C   4.71653518039810      4.92659390412670      7.51117986264607
  C   6.28938450421642      8.08398939570428      1.56606889176588
  H   5.99886841365217      8.16060574479889      0.51859911829341
  C   1.13015737339854      6.45417505789571      4.28419620560816
  H   0.04470891239271      6.42648114626136      4.18247544958459
  C   1.70522367825221      6.43298329871599      5.55566990399207
  H   1.07488564535396      6.39633304993880      6.44391000531030
  C   8.19776447470532      6.41014900654206      6.48120889402739
  C   1.96162568276346      7.97195962990430      8.50377069203731
  H   1.95903513125210      8.60309942948743      7.61330718044453
  C   3.09905100223301      6.47600654222241      5.68690658759171
  C   1.93087446860572      6.50906933468362      3.13789640183878
  H   1.45511432190647      6.52673933668506      2.15763444365024
  C   5.76331453324110      4.79115639372424      8.43477973773777
  H   6.14615787190037      5.67345330032271      8.94989730486715
  C   4.29472770442414      6.49039369505617      2.04972646946075
  C   8.63266949702125      9.25166572942465      6.27384380226245
  C   3.32728259074674      6.52177268169303      3.23301085213455
  C   8.28464840315849      5.33154445394906      5.59430098617974
  H   7.87852627233986      5.41509026518916      4.58562515711126
  C   2.79438049258666      6.83758657706331      8.56307362865951
  C   8.72832849837794      6.29133940982057      7.77709652265080
  H   8.64515968885915      7.12357125727392      8.47929913908554
  C   2.79769553101969      6.05222550377981      9.72674631224210
  H   3.44008966710848      5.17369492464821      9.79040255894836
  C   1.16320090336777      7.52293994859343     10.74579259529882
  H   0.54077745633771      7.79355551228345     11.59936430182256
  C   9.36870742464632      5.11687986827408      8.16518837709062
  H   9.79089165406945      5.03609207760678      9.16797197842811
  C   1.14389146681052      8.30176209767088      9.58412830016706
  H   0.50305456973768      9.18244078049471      9.52470991232803
  C   8.20175560101801     10.57440171333768      6.45738199501093
  H   7.13448526910451     10.79561763045912      6.49191887955674
  C   6.31008237175380      3.53416181098427      8.68975310185381
  H   7.12053015710275      3.43307494765486      9.41167760021706
  C   8.90527304523159      4.14546005756041      5.99716944488995
  H   8.96670556959379      3.30621500319324      5.30279651353332
  C   5.83596816761333      2.41219634442787      8.00368186971918
  H   6.27469238250789      1.43127706755985      8.19285142751870
  C   10.00587318569506      8.96865975005391      6.24985984715583
  H   10.35130144080332      7.94464490229173      6.10537517586333
  C   9.45500398141274      4.03933499157624      7.27644458866890
  H   9.94615941343138      3.11530490890153      7.58479484763565
  C   4.24026888742098      3.80133404684017      6.82481542912542
  H   3.43234560569145      3.90263489070928      6.09906518013370
  C   1.98706723271115      6.39732451125769     10.81044552931403
  H   2.00604821816631      5.78355903912719     11.71158073292746
  C   10.49997619956105     11.31545420213543      6.59561286788588
  H   11.22809185685141     12.11729815332616      6.72690005843099
  C   4.80676933980675      2.54815012752653      7.06712573609305
  H   4.44001836739689      1.67522073340894      6.52496138415136
  C   9.13165988855922     11.60347329094036      6.60739630122192
  H   8.78799332392620     12.62942822782058      6.74724333096767
  C   10.93451403444102      9.99829045868845      6.41787742313844
  H   12.00152720722409      9.77069532127321      6.40581963740730
  C   3.64551168635643      7.00783578069278      0.76181522447766
  H   4.35229499557348      6.94840614968287     -0.07602405453556
  H   2.77935808825224      6.38910935639683      0.49323489159050
  H   3.31241863158717      8.05008847144020      0.86612064441005
  C   4.74717870222453      5.01852076561352      1.83945178415986
  H   5.21717303755283      4.61080584106274      2.74468243043793
  H   3.87885828458915      4.39355701312669      1.58641983305273
  H   5.47355484825130      4.96546506557051      1.01593923081184

184
complex 2
  Cu  4.92482928300186      7.16749038778013     11.71611635570349
  Cu  10.87102984401256      4.78399933134977     10.21915870606074
  P   13.00716498876458      5.26053428607295     10.59434933603901
  P   2.78898655791270      6.69099606378398     11.34001043654366
  P   5.59835930957734      9.28720930277681     11.28668764301523
  P   10.19813108611798      2.66451886022580     10.64998418596351
  O   2.88650721469005      9.52862741977164     12.05377872185761
  O   12.90963343590273      2.42277720159448      9.88187591980031
  N   5.68984694726384      6.71939754882071     13.55487824759890
  N   6.94902712523846      6.16775740526144     13.45066948987518
  N   6.56435445823656      6.20475932784350     11.15973191705563
  N   9.23171792108579      5.74713216777798     10.77599372205884
  N   10.10584598836141      5.23219052734701      8.38071348286159
  N   7.03478536564265      6.14527979069676      9.91046296769841
  N   8.84725448572620      5.78502140545667      8.48507732000107
  N   8.76128473265122      5.80633728442820     12.02527751476516
  C   8.33141484876672      5.92349052604558      9.76888513520385
  C   7.46470945875029      6.02867945115012     12.16687452889251
  C   13.94364165756856      3.03947168180497      9.20192298182224
  C   5.10768285717176      9.97161679379428      9.67957222454590
  C   14.18825550601128      4.38211025707503      9.51697893684980
  C   14.66130319274001      2.33132893396239      8.23379099150961
  C   4.99970597609366     10.48255187902569     12.51238204039775
  C   15.24550679274622      5.02625801287358      8.85887914531127
  H   15.46316000983200      6.07137449571392      9.07808886436637
  C   1.13398062454662      9.61948203900474     13.70100055129318
  C   13.52283696355343      4.93620844754180     12.30637159753934
  C   1.85209785121674      8.91168411906468     12.73293607742347
  C   3.62961184660024     10.42648211716032     12.79892559951291
  C   4.94467993594728     11.34948785160008      9.47651001190574
  H   5.11024767458143     12.04854051867452     10.29762931907188
  C   1.60758130296485      7.56917838392747     12.41725945832366
  C   0.54993380620949      6.92485275921237     13.07455503010284
  H   0.33232953227590      5.87983095172002     12.85484839778852
  C   15.99245514237938      4.34232066764648      7.90060791843514
  H   16.80946763228506      4.85074625135417      7.38755767223039
  C   2.27323891543917      7.01527265345356      9.62802223504198
  C   7.41599113241096      9.33348751141360     11.33063636657556
  C   13.39436643346230      7.01840745545770     10.30281489171648
  C   2.40209194862439      4.93303351933976     11.63160659208894
  C   14.47300908019486      3.96280111373100     12.63398216492713
  H   14.97634268048446      3.40048763618685     11.84649476471890
  C   5.19865388394733     12.19104098005338     14.21257383074939
  H   5.81187827685953     12.89955307363900     14.77045175076300
  C   14.27242673479237      7.75454597860875     11.11005461259230
  H   14.76085975019277      7.28086762634716     11.96204656182988
  C   3.01283265288543     11.20715794997244     13.77740823322992
  C   12.16627525836602      1.52442759614532      9.13758084257848
  C   8.08773435861517      9.13643319107574     12.55284522152098
  H   7.52818521460200      9.11243340248121     13.48932439442090
  C   5.46053336126725      6.88451799310461     14.85640887753441
  C   1.52514561934594      4.19639139628128     10.82361014191554
  H   1.03729789434571      4.66976112505561      9.97111249538543
  C   2.91564740475480      6.29653396137475      8.60500969926047
  H   3.67234434970778      5.54934523436153      8.85444914634261
  C   3.83212027782013     12.08772569461496     14.49326070940526
  H   3.40060659485634     12.71748367591616     15.27080176973251
  C   7.51901480730246      5.97649222328518     14.69855883190086
  C   5.78406328771758     11.39905330601421     13.22411591353110
  H   6.84970922370031     11.48377743660025     13.01320907894814
  C   15.69222352190999      3.01452821860270      7.58060987257864
  H   16.27883911778408      2.50561843176887      6.81638258344491
  C   14.29745502053937      0.86555683855941      7.99631491631878
  C   4.56034909455017     11.82381898249492      8.22129588364553
  H   4.42620953239355     12.89532370647230      8.06525301720820
  C   10.68907897522644      1.98103794963793     12.25734058718550
  C   8.27848357947385      5.97974811477768      7.23724671111888
  C   -0.19749951859892      7.60846787786923     14.03267078723578
  H   -1.01482166941595      7.09989737721641     14.54508394366868
  C   14.51955928219051      9.10001968498706     10.82573171562525
  H   15.19806108925445      9.67064650231764     11.46169198967953
  C   10.79633430841191      1.46842416793715      9.42479088888021
  C   14.78403258315597      3.71385829350200     13.97405382184442
  H   15.52249065301080      2.95056137271095     14.22364696307273
  C   12.78266141969704      0.74326035272087      8.15924167379164
  C   8.15600182332638      9.33012963593235     10.13672595587283
  H   7.64985519277351      9.47315174920493      9.18141526673211
  C   10.59673645505943     -0.24118575370757      7.72581140470183
  H   9.98333513865087     -0.95016392738190      7.16872079893774
  C   1.49792282927205     11.08507674995041     13.93936854693044
  C   0.10265582643796      8.93611498555748     14.35335441045650
  H   -0.48432620408666      9.44476133721372     15.11747422744874
  C   9.47141517351510      8.96032610264257     12.57451578299064
  H   9.97927381224480      8.81397674440735     13.52869306151135
  C   1.27831445469169      2.85085397645665     11.10789442236714
  H   0.60068379672528      2.27981626263099     10.47137373234812
  C   12.77377735473587      7.63821505150375      9.20633796739734
  H   12.07564305849256      7.07024390244559      8.58914202120084
  C   12.88085796500965      5.65549131594703     13.32927263130213
  H   12.12460293057630      6.40308377667041     13.07970765534618
  C   2.58577858041260      6.53185217727402      7.27214160682404
  H   3.07871070932072      5.96189543963776      6.48322097865888
  C   1.32247233087154      7.98816310043582      9.30056379495568
  H   0.81883325455875      8.55003657304986     10.08816913065964
  C   13.21068150376274      5.42029538897042     14.66216876886539
  H   12.71812318471609      5.99072582598778     15.45098093220513
  C   10.01172530388206      0.55137034783806      8.71404812725758
  H   8.94619248643061      0.46666683734265      8.92554788433079
  C   14.16097485311757      4.44514099672247     14.98736396782762
  H   14.41074716747410      4.25363428015314     16.03191925513359
  C   10.33594502592753      5.06944997271445      7.07900215074859
  C   14.97014953509582      0.01397433461761      9.10857629124257
  H   14.65409753210669      0.33997575125957     10.10872908173360
  H   16.06335323276689      0.10829244171010      9.04062830237815
  H   14.69773264336185     -1.04391045899469      8.98500865138475
  C   4.34935670658728     10.92877778432725      7.16644129472499
  H   4.04843863686146     11.30365322105618      6.18691210641321
  C   9.53868494208360      9.13539902490425     10.16547310880862
  H   10.10019992479811      9.12679630017493      9.23084363012345
  C   10.20043506005950      8.94943817716515     11.38118874984181
  H   11.27920536085325      8.79179384838042     11.39768373848409
  C   11.96312077149250     -0.13786487421869      7.44436213102235
  H   12.39434027545683     -0.76810693901872      6.66704960320086
  C   10.91165886509349      2.87611877977700     13.31110874911626
  H   10.80548123335984      3.94651798082825     13.13474049833767
  C   10.85386771347543      0.60349633636032     12.46107469884139
  H   10.68971512711183     -0.09615157266145     11.64017723069562
  C   4.88335422436715      9.07730117259868      8.62554603549774
  H   4.98819800716402      8.00667394769962      8.80130669627096
  C   8.85372204978771      5.37117724604226     14.93614086132513
  H   8.93404991631762      4.38909275888447     14.45065238859508
  H   8.99971689417769      5.24726093466588     16.01552840759894
  H   9.66147424749816      5.99591631839697     14.53199377316304
  C   1.63495349393731      7.50654489350474      6.94710214427761
  H   1.38515808638539      7.69811888603592      5.90256307072864
  C   1.02415483680574     11.58018216490693     15.31007769378820
  H   -0.06840477991482     11.50820215983304     15.38893215879892
  H   1.28453577425052     12.63771298745302     15.44706865195151
  H   1.47363532845339     10.99989543982152     16.12820399379438
  C   1.89106258180821      2.24006380917146     12.20610572880767
  H   1.69521935121482      1.18946701827325     12.42567047232235
  C   4.19204591846445      7.50076882626032     15.33263169505364
  H   4.36047997620514      8.54574803600056     15.63468662727550
  H   3.79897111459260      6.96267749889487     16.20540343044648
  H   3.43758138579803      7.49310476603279     14.53684610202249
  C   8.38048306907945      2.61833240827703     10.60642794682346
  C   6.57715465968856      6.42468852538624     15.60284601379563
  H   6.68051880168110      6.41147634833468     16.68297754242146
  C   13.90603825279202      9.71122755917017      9.72818211167556
  H   14.10215956174597     10.76175961323223      9.50855538930117
  C   4.51532528178750      9.55590095358482      7.36787421472169
  H   4.34284811666747      8.85555271425870      6.55087064132699
  C   11.23818980366759      0.13025123146071     13.71671004033950
  H   11.37374059098337     -0.94100026186534     13.87326984136363
  C   14.77046675489517      0.36989998913958      6.62553877547879
  H   14.51019658289438     -0.68774425783249      6.48920970074455
  H   15.86296216474934      0.44204732487298      6.54596202875930
  H   14.32036537591663      0.94970983749752      5.80741721015575
  C   0.82607627330814     11.93730777839134     12.82708845344162
  H   1.14269557228236     11.61173348487731     11.82697656629227
  H   1.09861295609259     12.99508636026213     12.95131165383839
  H   -0.26718861928776     11.84317853545229     12.89430975123208
  C   6.94481478588644      6.58755770248381      7.00011894762796
  H   6.13575195343140      5.96240241680948      7.40103109717907
  H   6.80025600957967      6.71535486915787      5.92099060253427
  H   6.86503929006964      7.56802007307397      7.48895142658697
  C   11.44736700064000      1.02601967673002     14.77130394719823
  H   11.74826621676215      0.65196564507941     15.75115269093262
  C   9.22052056010214      5.53228323349014      6.33269069793037
  H   9.11803900129626      5.54801207986953      5.25250902662398
  C   1.01140557679420      8.23724727643130      7.96053119946575
  H   0.27250753723000      9.00015503871793      7.71105141130417
  C   13.03838514843645      8.97590523684290      8.91380086897136
  H   12.55618888199863      9.45000399315319      8.05765478926108
  C   7.70878689114009      2.81511121732339      9.38413382022202
  H   8.26843594743031      2.83915353337957      8.44771442431773
  C   11.60381486898081      4.45202449838464      6.60253099697691
  H   11.43669152269623      3.40377700788269      6.31114229398473
  H   12.36202620139671      4.46866503672203      7.39465818455381
  H   11.99130715346497      4.98303168700201      5.72303278260917
  C   11.27963271958771      2.39858554824057     14.56920047780192
  H   11.45074927602105      3.09954585133117     15.38596323340925
  C   3.02197743229495      4.31361949465364     12.72871277948817
  H   3.71929412358392      4.88197477844981     13.34648317555030
  C   7.64043912721917      2.62161364439543     11.80028995390926
  H   8.14658734437292      2.47877204920094     12.75562751831019
  C   6.32508187070283      2.99088870786799      9.36235158592191
  H   5.81722215754559      3.13699564941276      8.40813805048829
  C   5.59598702975919      3.00164877707360     10.55564251355978
  H   4.51718094854329      3.15902695423953     10.53905943022327
  C   2.75765403395730      2.97586172203452     13.02118752818378
  H   3.23924268034645      2.50207151232432     13.87784501349563
  C   6.25769497056358      2.81601204461857     11.77142481102027
  H   5.69612707573746      2.82456799394831     12.70602562613016

92
complex 3
  Cu  1.97286518561678      8.07135337690063     16.30582707849221
  P   3.65856237821066      7.29198665609802     17.55576008867170
  P   1.43344573871564     10.21665456400850     16.76873214616345
  O   2.11297080494501      9.05403096564707     19.26560843243974
  N   0.32176536331635      6.83733812235004     16.52329523479957
  N   1.45934658308562      7.94800430441555     14.40341889994686
  C   0.86281503237808      9.63298646689027     19.38226463591709
  C   2.25381814249532      7.82812374547860     19.89020124755033
  C   5.09720317210723      8.38573800406585     17.77951790994382
  C   1.58243259967991      7.57678424476488     21.08970190521637
  C   0.40337522531490     10.33086399500882     18.26001840931123
  C   4.38090265955200      5.72577492442626     16.96751144814430
  C   3.05375430459480      6.88597999977640     19.23235312559461
  N   1.89940264819901      8.77250612485840     13.44177707531244
  C   3.19986221094070      5.62694459644995     19.83046753832908
  H   3.80380648536844      4.86139765740830     19.34451703630688
  C   0.43383542453648     10.91609636666471     15.42202264080948
  C   0.12894664007326      9.48840722848078     20.56005444165920
  C   2.82079652174472     11.35416950962260     17.02830947699994
  C   3.64486729193298      4.95106116361324     16.06020344962518
  H   2.68155718318975      5.31410657947790     15.69755330761661
  N   -0.40211722925021      7.34448460272788     13.03704714466608
  C   -0.77765618819441     10.27670710777168     15.09857126989763
  H   -1.15642587440276      9.47085419614415     15.72997896771346
  C   0.25620514616560      7.33473791784695     14.19923143484547
  C   5.32485937967369      9.10423095351300     18.95921916876933
  H   4.65569313377190      8.99271743434892     19.81184864854487
  C   -0.31284421371365      6.61477384186179     15.34630716923714
  C   -0.84282227561083     10.96448486137310     18.34614701892583
  H   -1.22681302989242     11.52861421981183     17.49656861568821
  C   1.73949735106233      6.30372602963688     21.64811485347173
  H   1.23324938228825      6.05446968416940     22.58028523831156
  C   0.77385282592771      8.71653970426082     21.71091367550952
  C   2.54627815374325      5.34328879692319     21.03018094211405
  H   2.65940456000008      4.35900193493651     21.48586569748041
  C   5.62778338925218      5.26716339570271     17.42173779412341
  H   6.20832365664743      5.86742922100270     18.12369778856394
  C   -1.50168543588430     10.66993531746285     13.97503831129241
  H   -2.43846944414045     10.16655339535849     13.73252830704866
  C   -1.43715085869520      5.79245654703774     15.24238931041753
  H   -1.91010585432492      5.64472407359738     14.27302203852403
  C   0.90746842519985     11.94738097784422     14.60015085523227
  H   1.84884141822860     12.44440742996910     14.83531496160990
  C   -1.12501111288062     10.10831733058097     20.60189772538659
  H   -1.74041888795013     10.02556277163162     21.49737681952146
  N   0.04450370683476      8.14280578292346     12.06896312686766
  C   6.42493503524398      9.96010540345636     19.05441944008514
  H   6.59435467187881     10.51834102371429     19.97633926757891
  C   -1.59820862590078     10.85003122985813     19.51402112036653
  H   -2.57054457400942     11.33974175547644     19.57758236634722
  C   4.14495378819964      3.72498838689362     15.61583115028022
  H   3.56809887015027      3.12819181877918     14.90780920379365
  C   -1.02178697906506     11.69854312465622     13.15491867949286
  H   -1.58469753732375     11.99834901379481     12.27001593667193
  C   7.30835505552113     10.09274790393756     17.98114737157594
  H   8.16986919936275     10.75720850810981     18.06108098527571
  C   3.93122528957326     11.24024309567939     16.17874934761389
  H   3.94649462489103     10.46877100244918     15.40690769116326
  C   -0.15406203566896      6.24844043577200     17.63175090418886
  H   0.37969537059409      6.45600159093027     18.55951540659586
  C   5.97620711537797      8.53670733952759     16.69448911104132
  H   5.79928246546664      7.98838564691022     15.76720731588629
  C   0.17839234111146     12.33723715969006     13.47287264919437
  H   0.55629452326095     13.14081225746081     12.83905964344340
  C   2.81152996640097     12.32211656109073     18.04145083966004
  H   1.95292768549236     12.40871059978775     18.70861860473604
  C   5.38613978878200      3.27152773099139     16.07107598219317
  H   5.78079805090251      2.31689549098568     15.71966862883875
  C   6.12718377002156      4.04425922281475     16.97237446259269
  H   7.09732962628662      3.69244152417082     17.32659253348619
  C   7.08360092451372      9.37565780829819     16.80160144787163
  H   7.76822994054156      9.47766142746675     15.95828105901312
  C   1.76312972136439      9.66929937715432     22.43729370548430
  H   2.52349033740423     10.05957770022344     21.74730821964131
  H   2.27281344334242      9.13044590050631     23.24872628956523
  H   1.21429554417837     10.51945880479539     22.86689687449331
  C   -1.92180975004610      5.18301321735927     16.39733202340398
  H   -2.79729274454970      4.53513376568381     16.35123686538366
  C   3.90638758031111     13.17453844508784     18.19760870019592
  H   3.90046736734533     13.92247222248929     18.99199903957895
  C   5.00239271047641     13.07348142810153     17.33598360049505
  H   5.85577212377573     13.74205626156450     17.45888700898754
  C   -0.26495063272705      8.20609880865456     22.71473159574528
  H   -0.81703804526143      9.04613866919415     23.15598289778203
  H   0.22714461284874      7.67744136539598     23.54147125058739
  H   -0.98518562386441      7.52388507208515     22.24143623435942
  C   1.12973108295177      8.88700595198172     12.35903450316157
  H   1.44630785918849      9.61155831136650     11.60772621979904
  C   5.01170686738231     12.10881325656742     16.32420938755540
  H   5.87049683133845     12.02067726523079     15.65874921376967
  C   -1.27165065196627      5.41650834372642     17.61183292239408
  H   -1.62304070495175      4.96347064528451     18.53831188601465

96
complex 4
  Cu  4.94771968929061     10.66615563754644     18.53838264830935
  P   4.59268969888875      9.87534602114257     20.59356839479144
  P   4.73262270809509     12.91478436429677     18.35540785603895
  O   5.70523239421143     12.52571878320237     20.99133653071609
  N   6.48403986916873      9.95795215042872     16.23448761124607
  N   4.22363091401715     10.09199458968742     16.77379346130050
  N   6.69456501271995     10.21055404712543     17.57549277316616
  N   2.96201230091413     10.24848320298719     16.36794242737139
  N   4.91823758751000      9.81951891572037     14.49567166044744
  C   6.50021451837378     13.47013406218961     20.37111507682073
  C   4.51397244805129      8.05733963981098     20.68675877698661
  C   6.37956442878300     11.62625988206193     21.79685257288645
  N   3.65469685873167      9.98357769611203     14.09700151961598
  C   6.11719079545557     13.83987183756906     19.07702011815462
  C   6.56674115373912      9.37235349986760     22.59090482838508
  H   6.23028089088739      8.33614201922476     22.60642223196384
  C   7.61897845925181     13.98708510289735     21.02573220768509
  C   3.84633960143152      7.38729414665912     21.72349712460814
  H   3.32597012669042      7.95566017253942     22.49565783579537
  C   3.02365190049257     10.43534765668147     21.32925125189265
  C   6.87549275598970     14.81931031668416     18.42258177529908
  H   6.59614002902524     15.14599982075258     17.42138389139966
  C   3.84399436858567      5.99215612203054     21.76402475065009
  H   3.32138115490374      5.47470516067217     22.57000904252782
  C   1.83180107237878      9.93843517786622     20.77609499659700
  H   1.86829650916193      9.21905099401693     19.95561260437704
  C   8.37485415894195     14.93675627981693     20.32937211047665
  H   9.26126540865568     15.36906764244518     20.79284717318753
  C   7.49454837520287     12.04360808409539     22.52769161190598
  C   8.14429576781190     11.07521074455314     23.30007240411977
  H   9.02234665273769     11.34796870246267     23.88481673545144
  C   8.01326511620104     10.29295877554943     17.73581280549831
  C   5.90174926710891     10.31090179297852     21.78999291154678
  C   7.67856120830516      9.75727150125858     23.34049191383542
  H   8.19549144758593      9.02032992032629     23.95612433262741
  C   3.22625611825692     13.59927072169939     19.09660039048847
  C   4.70313442966130     13.35164207669493     16.59125969928691
  C   5.85651981724013     13.10660329166962     15.82100920988913
  H   6.78586537571897     12.80523077577344     16.30697839042065
  C   5.17719930802946      5.92380538992646     19.74152867365233
  H   5.69254917198342      5.35483079642237     18.96625616102962
  C   7.88880200965927     13.51902355361677     22.45538460575224
  C   7.68635145646470      9.87629324345101     15.54217682791263
  C   3.22147471258761     14.81587715689568     19.79195597331104
  H   4.14233549866596     15.39126544631038     19.89588122863330
  C   2.04188822341867     12.85657432403177     18.97546467881214
  H   2.05454760308918     11.89727395249063     18.45459364439512
  C   5.16818623047806      9.95670221862810     15.79661834453480
  C   5.17554277009051      7.31946308868915     19.69432297133549
  H   5.68545320765713      7.84347300093062     18.88300678405616
  C   0.60029409730454     10.35311745769707     21.27872010643485
  H   -0.32058578424239      9.95294187475502     20.85189406910350
  C   7.99965027787968     15.35831339361117     19.04913024306853
  H   8.59288297232106     16.11527344682750     18.53497875673964
  C   3.51663083327007     13.73067267494888     15.94711359661289
  H   2.61523063662994     13.92096477631688     16.53013245334771
  C   0.54599331770897     11.28992357100132     22.31619038336192
  H   -0.41867386406935     11.62310883528535     22.70159010978940
  C   2.03519004440679     15.28739948653629     20.35804592810982
  H   2.03532343974648     16.23057160434595     20.90662239073480
  C   2.96648114147566     11.37127140881050     22.36845596050944
  H   3.88333761786482     11.76091318532590     22.81075386993478
  C   4.51011094105658      5.25969884236473     20.77519552905207
  H   4.50437751605763      4.16907063607877     20.80871061587015
  C   2.74727777558366     10.25140208288051     15.04823149089029
  H   1.72499373148325     10.44138067367113     14.72013559273765
  C   9.34609958023324     13.74623448960620     22.87021936405596
  H   9.59602332017543     14.81433820260689     22.82699154534314
  H   10.04255022991886     13.19705135513247     22.22104072827652
  H   9.50505040604943     13.42255881321428     23.90706125728581
  C   8.66525688249781     10.08309530584021     16.49103471687019
  H   9.73476921217760     10.07833404940059     16.30753893057543
  C   1.72873170555423     11.80203461506043     22.85340513086457
  H   1.69203283780084     12.53484266639795     23.66085396324561
  C   0.85574153928400     13.34350692398401     19.52253316645158
  H   -0.06348612838268     12.76641001207883     19.42190008790264
  C   7.81904995647277      9.61421493188643     14.08586514764224
  H   8.88554351201995      9.57282958452448     13.83430137602611
  H   7.33934540649815     10.40336908615422     13.49084167644554
  H   7.34470155567049      8.66501894150653     13.80126596293446
  C   6.95466576520417     14.31653033245182     23.40707859974293
  H   7.09675168554613     13.97501239929496     24.44236885460589
  H   5.89847656758281     14.18084995145915     23.13768150262048
  H   7.19280944133901     15.38841349398837     23.35197363847600
  C   5.82031001805207     13.24866093260230     14.43530957123430
  H   6.72185305583424     13.06074095834213     13.85073138060270
  C   0.85191970239886     14.55618051508426     20.21827784850378
  H   -0.07384907790279     14.92784951448279     20.66011222975028
  C   8.60093198100035     10.60183143176943     19.06745814951022
  H   7.89256143075799     10.35683297681305     19.86777678772372
  H   8.84145043634503     11.67372758925693     19.14225419301167
  H   9.53105774942009     10.04032000805662     19.22337085026170
  C   3.48372507320119     13.86050277621865     14.55603828803897
  H   2.55407821003028     14.15278976634478     14.06540358535517
  C   4.63043072676508     13.61670439427496     13.79724483037828
  H   4.60010794167564     13.71461553121777     12.71131898877166

103
Cu(dmp)(xantphos)]+
  Cu  12.67361413384987      2.67790450522726      2.22907903901830
  P   12.78208512153698      4.88917292549924      1.74206028868405
  P   10.70751147848826      1.82960643982056      2.87217894529287
  O   10.64413801332109      4.66757985886449      3.62613774880275
  N   14.35723501371218      2.38707233382678      3.40676010772345
  N   13.95013022385562      1.94441757922302      0.76160578201608
  C   14.53325410423178      2.62613353924950      4.71599072425518
  C   15.81221276961552      2.54611970831894      5.30882123394982
  H   15.91069325537247      2.74337308626727      6.37620716271740
  C   16.91570287677148      2.22848933807959      4.54355028928805
  H   17.91089937159465      2.17173924559267      4.98808962137487
  C   16.75406995446149      1.98503007056348      3.16447522150603
  C   15.43847577904231      2.07152851805344      2.63872832548070
  C   17.85105404366750      1.69587484035605      2.29438910212880
  H   18.85254801253763      1.63822476818689      2.72406257589717
  C   17.65155045694152      1.51741387651743      0.95501906958103
  H   18.48964245316857      1.31410853969035      0.28632563571213
  C   15.22694750269382      1.85871749816238      1.23363293043800
  C   16.33938125144454      1.60054091564295      0.39389513984664
  C   16.08616881315035      1.44518937674544     -0.98585721163884
  H   16.91592090949414      1.24833839130058     -1.66688975090537
  C   14.79366932181929      1.55014111061383     -1.45109179033838
  H   14.56980145137168      1.43840149043205     -2.51218937801292
  C   13.73226065813036      1.80444217105760     -0.55284855212902
  C   13.33878104794007      3.00085953556755      5.53116284968052
  H   12.51797229563343      2.29021773956075      5.36971699657381
  H   12.97297268436525      3.99395733981008      5.23078145968232
  H   13.58249767560799      3.03344334475002      6.59925711365175
  C   12.33487267600151      1.95143827915138     -1.05890300597989
  H   11.61957331819348      1.85736095508184     -0.23542492478465
  H   12.11038416662086      1.20378731821455     -1.83168569407988
  H   12.19887479633490      2.94595545788580     -1.51235061894770
  C   12.53808345006834      6.01351733026309      3.15842241971316
  C   11.45253933976612      5.72879466248767      3.99747554995583
  C   11.17553968874823      6.43767356740778      5.16910688001245
  C   12.03346631344777      7.49485824621734      5.49146437725754
  H   11.86139429470934      8.07642622610125      6.39673541654928
  C   13.10380158666107      7.83109944734663      4.65632898178758
  H   13.74954513428422      8.67044798889893      4.91746753841893
  C   13.35537222453464      7.10039581385385      3.49442803323995
  H   14.19902098463973      7.36234586424219      2.85623489982674
  C   10.07817122723821      2.51614739098202      4.45227975475435
  C   10.16752806776475      3.89652826034889      4.67283414156827
  C   9.83464667107342      4.50868685369510      5.88518567191630
  C   9.39379700286244      3.67875976558900      6.92064664865809
  H   9.13054108742805      4.10934247996153      7.88629509363747
  C   9.27669037839793      2.29881384292761      6.73150699749232
  H   8.92481899261991      1.66814223198693      7.54878266893960
  C   9.61290573158294      1.72009925203783      5.50775110418137
  H   9.53980453392858      0.64058299934871      5.38016872158815
  C   9.93895640757728      6.03157176816159      5.96927159396611
  C   8.68963788828782      6.64108471930274      5.27482827911842
  H   8.61013479446042      6.31051273225298      4.23046357966130
  H   8.75315740032880      7.73861024226372      5.28824609302626
  H   7.77871345704899      6.33293782470300      5.80784387893349
  C   10.00039998788654      6.52720282629453      7.41750063392908
  H   10.87163250930357      6.11974448859479      7.94963387039950
  H   9.09177907530471      6.23799960081298      7.96165976130613
  H   10.05468506188434      7.62334521597319      7.44604892822292
  C   11.67673007890307      5.62218238982678      0.48552445829638
  C   11.83475967761828      6.95399108163690      0.06826413038930
  H   12.64417768487937      7.56302520706507      0.47459647930630
  C   10.95810495492063      7.50086921743867     -0.86800598756288
  H   11.08646958230845      8.53488357316952     -1.19228305854496
  C   9.91293211946949      6.72606274383688     -1.38770929218003
  H   9.22701382911801      7.15784464791897     -2.11844653230036
  C   9.74754543687922      5.40455502338455     -0.96828637504705
  H   8.93225723459010      4.79763846534596     -1.36371621319489
  C   10.62924036302763      4.85442166531271     -0.03360739909890
  H   10.49934608315479      3.82725493725424      0.30161938251392
  C   14.46688438819833      5.19523872346197      1.13073745205907
  C   14.71938791183082      5.16836646738277     -0.25041483824724
  H   13.88783229086446      5.15735826393018     -0.95609068956021
  C   16.03057961684370      5.14265136138622     -0.72808988895055
  H   16.21122485634820      5.11565712220162     -1.80377435399657
  C   17.10579067116048      5.14811755995666      0.16435664311094
  H   18.12996028472796      5.12516526709203     -0.21050879990711
  C   16.86266100943210      5.17595609477291      1.54048461710425
  H   17.69533054521105      5.17356675825262      2.24514966096107
  C   15.55394394057502      5.18658448304142      2.02251191615189
  H   15.37952244438636      5.17677512074413      3.09904031841344
  C   9.28580297842959      2.04066439002379      1.73928386679757
  C   8.30767223763936      3.02254370479292      1.94977026629884
  H   8.32332970692433      3.63113740865940      2.85341318278444
  C   7.30140776922767      3.23007826764696      1.00339514331237
  H   6.54828499181574      3.99972947684922      1.17920472882093
  C   7.25759135919376      2.45752156401061     -0.15957945508657
  H   6.47189170889845      2.62221194116527     -0.89832697467538
  C   8.22166594400663      1.46575239594188     -0.36889562506655
  H   8.18811164072361      0.84829207367259     -1.26786850572267
  C   9.22957102145861      1.25902486189963      0.57298188496507
  H   9.96986791027342      0.47551454706135      0.40447032369451
  C   10.74935423648668      0.02975222973894      3.17711511055496
  C   9.59744316232293     -0.77250242789250      3.18861629785950
  H   8.62060816667092     -0.32888497816523      2.99072556705739
  C   9.69955880424551     -2.14002175676275      3.44848868514794
  H   8.80107222244181     -2.75917206010297      3.45312193689953
  C   10.94957919247474     -2.71514174649391      3.70368369407515
  H   11.02618036966365     -3.78489761522391      3.90484843350208
  C   12.09981173243623     -1.92081573311641      3.69358570091202
  H   13.07687697254025     -2.36700427726530      3.88545415941572
  C   12.00037193382344     -0.55380143378417      3.42516770957345
  H   12.89608101104421      0.07054425356158      3.40001128461777

103
Cu(dmp)(xantphos)]+_triplet
  Cu  12.75699459266801      2.62815121743048      2.17535271596717
  P   12.63397332548863      4.88839795006268      1.62950024826225
  P   10.73443122833281      1.88492955845185      2.97524210091779
  O   10.57418231110262      4.67971029586935      3.61813316452502
  N   14.31432655320287      2.24439855804505      3.43133323017930
  N   14.02921652407200      2.06477264599070      0.74966893481157
  C   14.47144507222818      2.46249898097158      4.76339878652399
  C   15.71098055964051      2.31921359338410      5.39030735784820
  H   15.78021597520591      2.50547736821720      6.46164578379777
  C   16.84091485688089      1.92402022095973      4.65408906688608
  H   17.80958086192658      1.79234844433905      5.13877525548558
  C   16.71670226186911      1.71631433207338      3.27611102432830
  C   15.43267206948766      1.89969496221864      2.67832156552165
  C   17.81786136030663      1.36907620121142      2.42825290684250
  H   18.79919503052274      1.23162459064240      2.88722496075567
  C   17.65475110687601      1.21715938080095      1.07836091630593
  H   18.49964542243782      0.93910113101322      0.44487883417896
  C   15.27858104369721      1.78698850488911      1.28744026517836
  C   16.38209435048402      1.42855443654582      0.45735666009677
  C   16.16537897177909      1.31286039741918     -0.92021916658439
  H   16.99280093284917      1.04454769548319     -1.57894764598546
  C   14.88319422958039      1.56052198111482     -1.43599454756457
  H   14.68365440134987      1.48073498915119     -2.50423366115164
  C   13.84758275021010      1.96199454874026     -0.58911243384331
  C   13.26882181941230      2.87178216881136      5.55223564567602
  H   12.49880466228214      2.08714249477810      5.54370830741356
  H   12.81874113469772      3.77691578319097      5.12066012592417
  H   13.53720731780528      3.07852297521526      6.59464250718268
  C   12.51229849359191      2.33601244046473     -1.14724286504108
  H   11.70624257851990      2.06260736191827     -0.45543764569343
  H   12.33972834745758      1.84747232250670     -2.11426707605333
  H   12.44980092690752      3.42296823018648     -1.31052757661824
  C   12.49222018634875      5.95926904562602      3.09495460576730
  C   11.41927194466404      5.72086077894553      3.95955812398716
  C   11.18792225233373      6.45194872463319      5.12696447102864
  C   12.09464306859978      7.47539638451196      5.42166708129729
  H   11.96353685757417      8.07197970503836      6.32396062017378
  C   13.16606144350799      7.75678631902058      4.56683552898961
  H   13.85109752898420      8.56987024413543      4.80928959273938
  C   13.36876578711200      7.00791994901124      3.40837539613319
  H   14.20885947609255      7.23003095993979      2.75157269778058
  C   10.05444318219609      2.56006750007276      4.51853571430629
  C   10.11690629930288      3.94331610245907      4.69838855521369
  C   9.80479970256891      4.58152209575034      5.89942559710885
  C   9.37274963735726      3.76843798337409      6.95297146136676
  H   9.11929701925171      4.21608675225928      7.91351425759886
  C   9.25764660031091      2.38348037526706      6.79349301312840
  H   8.91135790123659      1.77122037958782      7.62669179086380
  C   9.60315456699621      1.77444319150113      5.58699479137828
  H   9.55146664335301      0.69089797379117      5.48439997122320
  C   9.95039481077176      6.10159409095069      5.95450798446634
  C   8.71028259201965      6.73771846935024      5.26815351055691
  H   8.60208214535150      6.39132037091399      4.23158439913007
  H   8.80932271582460      7.83249455663709      5.26064710686427
  H   7.79957820055395      6.46872100383098      5.82202920498937
  C   10.05213661593107      6.61790791046748      7.39304347876231
  H   10.91970035252787      6.19244770319822      7.91680543614045
  H   9.14455109577509      6.36409624864733      7.95614148543020
  H   10.13928071330071      7.71221780165602      7.40289433440435
  C   11.47327239970420      5.64857509807719      0.45219076573159
  C   11.59168879570634      7.01466674722645      0.14468367645160
  H   12.38742595047062      7.61273771951143      0.59135926118678
  C   10.68847029694131      7.60841733118991     -0.73548857741268
  H   10.78446387787451      8.66829676668477     -0.97571060932584
  C   9.66040918765820      6.84722735276642     -1.30525391923434
  H   8.95367092817188      7.31587043851572     -1.99188793265615
  C   9.53677609474754      5.49208931857475     -0.99268835658085
  H   8.73457135508634      4.89647020102262     -1.42892660612580
  C   10.44185489331872      4.89204464915638     -0.11374698152272
  H   10.34241436122512      3.83781577989800      0.13432400635130
  C   14.30865867452370      5.16876737584156      0.99566117547229
  C   14.54391150610431      5.34769387811769     -0.37642018662090
  H   13.70838579977474      5.47766257147671     -1.06476478699745
  C   15.85057359215831      5.35589779469990     -0.86416070360919
  H   16.02568947049447      5.49316110661825     -1.93206753742101
  C   16.93018020017845      5.18569474008847      0.00878594601478
  H   17.95003692680676      5.18263943532100     -0.37820579973414
  C   16.70028402954184      5.01749393578822      1.37775579599153
  H   17.53728227970637      4.88240916166156      2.06362699521157
  C   15.39768527811564      5.00023793818802      1.87053211970993
  H   15.22641937000374      4.84002124138082      2.93497755947854
  C   9.40122977751658      2.05084829157288      1.75458014044484
  C   8.34075584558079      2.95070894874708      1.93130136361655
  H   8.25422264804319      3.52814490153541      2.85116652672597
  C   7.38239141547249      3.10508642961799      0.92865879874914
  H   6.55947185919233      3.80615331730910      1.07390528980219
  C   7.47501186211876      2.36590630931233     -0.25422739324603
  H   6.72577097130865      2.49161081272331     -1.03702131545346
  C   8.52587946235711      1.45959012070671     -0.43040561093876
  H   8.59741920890040      0.87252989551957     -1.34692229315277
  C   9.48681438625689      1.30184275923307      0.56748050472070
  H   10.29659921196479      0.58374071778687      0.43064738386111
  C   10.86985291133191      0.09268864320096      3.26658425474383
  C   9.74602051461516     -0.74623595338822      3.18217537977763
  H   8.77308109681230     -0.33437680629286      2.91204311209690
  C   9.87505624374293     -2.10948675802373      3.44810083381403
  H   8.99950166435695     -2.75727435825178      3.38471877448052
  C   11.12116759307123     -2.64335151845540      3.79517844099279
  H   11.21818576636659     -3.71105379990179      3.99781513778357
  C   12.24116916454539     -1.81144691719336      3.87671128876971
  H   13.21522688716792     -2.22525669811148      4.14119203140035
  C   12.11872484633243     -0.44654462356387      3.61036788354883
  H   12.99425998190832      0.20266032143631      3.66063320619961

176
complex 1_triplet
  Cu  3.90778735506592      9.45392017034562     13.55906935033502
  Cu  5.50011476168924      8.27602372577987      7.29424762964813
  P   2.20323374650221      9.83623373468665     14.96855414971718
  P   5.47058985094544     11.14230666456293     13.54627166926773
  O   4.46182858807715     11.13272041811736     16.20396495687791
  N   3.86997757599707      9.97578076572285     10.65419887540102
  N   4.10056538209983      9.05928212515215     11.63754591864010
  N   4.61454183614772     10.12899174266976      7.14126457648345
  C   4.40900926627885      9.68529440997019      9.47438867427124
  C   4.17991811285913     10.59007099474293      8.34002235617433
  C   3.82513974883189     10.35001547596042     17.14922822841115
  C   5.84155510366120     11.12260048510955     16.26358162368041
  C   2.65149518039423      9.71424553079417     16.73033978291214
  C   4.36938617539265     10.21314017244357     18.42813473467602
  C   1.97501395982170      8.91222637155221     17.65937002890848
  H   1.06119917894562      8.39486870630856     17.36822369527720
  C   2.48928020649189      8.75560050818290     18.94696204261725
  H   1.96268412402202      8.12615052152098     19.66511758743781
  C   4.78524701146944     12.80848180035701     13.35265626070433
  C   3.67713960924042      9.39087731101084     19.32387943916537
  H   4.06012011637062      9.24674766293741     20.33385121666569
  C   8.59121485658585     11.14173987854135     16.26139939901921
  H   9.68158036914700     11.16016718126952     16.26954052527292
  C   7.90878623531724     11.21932369574316     15.04719665016880
  H   8.46012577019080     11.28671652206535     14.10984307597386
  C   1.44516644014986     11.47184730720720     14.72422355468180
  C   7.38250292333759      9.68983770305451     12.16114075874095
  H   7.36805182478403      9.02796180093333     13.02916772379752
  C   6.50756431747199     11.19125890540909     15.03488627439822
  C   7.89207822266278     11.03756303844356     17.46918602725113
  H   8.45073122311575     10.97025780314093     18.40239126909507
  C   3.73019909622778     12.98093491261942     12.44333534403605
  H   3.34908318562886     12.11959436014142     11.89163057787243
  C   5.63274611606756     11.00904637861842     18.75859290380087
  C   0.81761821439421      8.66744551955654     14.78348602966516
  C   6.49284773686179     11.03641097371748     17.49504017358574
  C   1.58070996930319     12.51829562485954     15.64371188876510
  H   2.11886207080684     12.36487232756718     16.57906621468631
  C   6.61682968958862     10.87011139940893     12.16223268606228
  C   0.74178847998390     11.68414651572430     13.52654968962877
  H   0.64649386516142     10.87647407875080     12.79818645792655
  C   4.40688083545796     10.87588537517285      6.04473951462966
  H   4.76870068928260     10.46031748301843      5.10320863427232
  C   6.62601835802245     11.69698370818740     11.02956099806844
  H   6.02854047072738     12.60862705926772     11.01392215917393
  C   8.15230717695102     10.17660132370020      9.91929221638878
  H   8.74207424321399      9.90484615414057      9.04357261755939
  C   0.15516764259343     12.92115557568541     13.27003326673799
  H   -0.40065262324589     13.07493691953903     12.34392108645250
  C   3.54026818837815     11.82247725998580      8.47580641711782
  H   3.21488123829469     12.14874715138976      9.46180679038304
  C   8.15261266265789      9.35260179338516     11.04937982971225
  H   8.74191316299015      8.43483313699973     11.05930476101068
  C   1.08245632828209      7.39297441439235     14.26262919259007
  H   2.09289408524848      7.13892655378652     13.94116905665961
  C   3.18177524399581     14.24734078202563     12.24760839857028
  H   2.36559456569735     14.37947085184822     11.53694839203677
  C   1.01054448431343     13.76448874553601     15.37063596713192
  H   1.12171981633394     14.57693922511709     16.09016379064995
  C   3.66094082064891     15.33915016556328     12.97769794408861
  H   3.22022437403403     16.32684327308008     12.83411774025530
  C   -0.48920965233571      9.00101789182231     15.17301950991464
  H   -0.70374474273152      9.99195686223202     15.57522290449834
  C   3.77023283877074     12.11444139577349      6.09878857676630
  H   3.62220896301150     12.68657151140815      5.18349382810801
  C   0.29216448135504     13.96595802138703     14.19009868016864
  H   -0.15752393617338     14.93816881261179     13.98362953529283
  C   5.26435839040732     13.90240057258981     14.08627724601483
  H   6.07740365784494     13.77025323827961     14.80116989524986
  C   7.39222980190082     11.34835095830228      9.91489409977866
  H   7.38991239714210     11.99485557473808      9.03676781806387
  C   -1.24567297071615      6.79201069407709     14.52862818958857
  H   -2.05126051336277      6.06324451962688     14.42676803845630
  C   3.33744051548073     12.59784394500034      7.33629628887349
  H   2.84468437783183     13.56752558671914      7.41054767104439
  C   4.69590826683607     15.16419090633723     13.90113957298361
  H   5.06586077060634     16.01351511673399     14.47749196890784
  C   0.05438230263876      6.45602754577974     14.14142458905416
  H   0.26780083429901      5.46691467041645     13.73366252849769
  C   -1.51616808344281      8.06521846722392     15.04237019864097
  H   -2.53070850858181      8.32976982706914     15.34418801423957
  C   6.38690170477528     10.42330485277204     19.95678979381821
  H   5.75502089536044     10.44106027880668     20.85428914264791
  H   7.27712537004268     11.02503262541900     20.18174352097438
  H   6.70241388844001      9.38705612977724     19.77038037462462
  C   5.20966471736871     12.46869799414803     19.08329101245727
  H   4.66561970426667     12.92375946557216     18.24450381362856
  H   6.10065139316509     13.07796607579330     19.29185674482411
  H   4.55766666177835     12.48005750009785     19.96833673844309
  N   5.36291301548455      7.67076275835360     10.17861952010337
  N   5.15570551897608      8.60068972162622      9.20445054514823
  N   4.67946483720380      7.54754421178746     13.70259098659429
  C   4.83260755798973      7.96571196304653     11.36133885824743
  C   5.06147287907767      7.06032854821299     12.49584961190017
  C   4.87483699977642      6.79718624917139     14.79873161004342
  H   4.55158486852887      7.23348438298665     15.74494449356662
  C   5.64484176587756      5.80099554660103     12.35403672535423
  H   5.93317237005924      5.45310535018864     11.36411044238091
  C   5.45254241527226      5.53040402192577     14.73754204588501
  H   5.59268767011860      4.95503463688748     15.65206482382240
  C   5.83850022059277      5.02355869185261     13.49383482000089
  H   6.28651987145421      4.03279421806945     13.41446488363671
  P   7.34667213773477      7.99944177386366      6.03850662476813
  P   4.07675222156100      6.46599954278216      7.18707052434105
  O   5.33804622898122      6.44582585138231      4.65668421004462
  C   6.03031394115260      7.20822994864710      3.73522872413554
  C   3.97279067606091      6.38029454847252      4.45540463607851
  C   7.10871648796967      7.94600785597173      4.23415674170424
  C   5.62624106611092      7.23070218466833      2.39849078159455
  C   7.85418502050215      8.71128108694680      3.32678782542673
  H   8.70184281530382      9.29890784576071      3.67857711511259
  C   7.48943474852331      8.74204507030715      1.98055143199897
  H   8.06910576449688      9.34181988083918      1.27810080458666
  C   4.83572547481709      4.84258051445963      7.45889255407096
  C   6.37961464629029      8.02245008535126      1.52487859102883
  H   6.10740045262797      8.07545151686529      0.47102209162751
  C   1.24136792383627      6.23855627032671      4.18250560149726
  H   0.15906029935595      6.17459462794574      4.06521118976838
  C   1.79731230534785      6.24763192923383      5.46224935614719
  H   1.15629679515063      6.19839845039583      6.34214534039229
  C   8.19568559029499      6.46553358543798      6.51671534522671
  C   2.00533375289039      7.84429441940689      8.40053048296829
  H   2.05222839199208      8.49278443918507      7.52357155684840
  C   3.18761608841199      6.33557477369970      5.61239625771868
  C   2.05684514552659      6.30822153574917      3.04703013488838
  H   1.59505927111865      6.30106148982814      2.05997632498653
  C   5.79394611543544      4.72674351174323      8.47747381472719
  H   6.05986223566283      5.60660772066257      9.06584657352863
  C   4.43668316393213      6.35911994526021      1.99327778220686
  C   8.59581988019042      9.30850467675718      6.26631481642590
  C   3.45051135333827      6.36907922508348      3.16168926069039
  C   8.34897581338211      5.37917827157828      5.64822326797901
  H   7.98049965661088      5.43729689177792      4.62354874723536
  C   2.80913022850402      6.69172860629939      8.46885818040553
  C   8.67692194158897      6.37977194832803      7.83426945813411
  H   8.53776614716714      7.21670234263722      8.52160464563640
  C   2.75604108876711      5.88137591242818      9.61159098473964
  H   3.38166605446309      4.99145411981363      9.68034268462144
  C   1.12463126898465      7.37327314007577     10.60462570626426
  H   0.48161987510872      7.64455088235906     11.44249478558501
  C   9.33990912844558      5.23230950702944      8.26194798000528
  H   9.72419753170867      5.17711222805865      9.28145467491634
  C   1.16229307848537      8.17633716308832      9.45946795433024
  H   0.54617743437887      9.07426678259473      9.39793776763240
  C   8.14936498781742     10.63396602977498      6.38100522848059
  H   7.08184441574123     10.85169747071694      6.35748344429324
  C   6.39048617415351      3.49321677546289      8.73333722753331
  H   7.12997729942190      3.40496713757451      9.52956019570390
  C   8.99073953918008      4.21933108449959      6.09114745380189
  H   9.10462070333830      3.37337401571553      5.41182613305409
  C   6.05803320188966      2.37872007280708      7.95754249474900
  H   6.53629058839824      1.41722675828197      8.15048884590433
  C   9.97058520455552      9.03516275254289      6.31549821070674
  H   10.32908068626638      8.00980097969513      6.22398064718403
  C   9.49526950150739      4.14803811543927      7.39139428468821
  H   10.00338548471417      3.24426284093021      7.73058049344304
  C   4.50336205815059      3.72569783569547      6.67963796413875
  H   3.76531614421691      3.81223550476160      5.88145249789732
  C   1.91496142069272      6.22402359054448     10.67360942563479
  H   1.88694213438993      5.59227579975205     11.56255320012081
  C   10.43426967080174     11.39660827832805      6.59827327192000
  H   11.15075032871898     12.20807484556405      6.73404471623160
  C   5.12082836382715      2.49817714190885      6.92707912156439
  H   4.86416243072244      1.63163352126158      6.31583954708658
  C   9.06519095417828     11.67430256317163      6.53714277978691
  H   8.70866116066461     12.70159634625974      6.62431742778162
  C   10.88413494186827     10.07742785683344      6.48756541265210
  H   11.95182793279921      9.85726414074312      6.53135816387322
  C   3.78953433281108      6.83756066130802      0.68949969530507
  H   4.51235600529109      6.79698941561542     -0.13564792263015
  H   2.95266773905708      6.18272218799288      0.41376065993895
  H   3.41477510134026      7.86712191291867      0.77694132969669
  C   4.94617022838902      4.90260255345447      1.80862132196664
  H   5.41773265950847      4.52381435507330      2.72556276885575
  H   4.10520034123083      4.24291556464617      1.55151622606030
  H   5.68587224478023      4.86638626986732      0.99615794310414

184
complex 2_triplet
  Cu  4.91894104799252      7.18048269162522     11.75564460559345
  Cu  10.87741057116264      4.77151266937081     10.17991746562865
  P   13.02690832798093      5.19456668512611     10.58185006958239
  P   2.76939546986311      6.75740075249746     11.35394288254821
  P   5.54894319664519      9.33578371093217     11.29575941980008
  P   10.24721426796140      2.61639369749157     10.63993696676629
  O   2.84121015940985      9.56789881189610     12.07628093135947
  O   12.95500715470993      2.38403330263681      9.85960413516743
  N   5.69713556757648      6.71827789245259     13.57180488695330
  N   6.97547279048527      6.22073026811862     13.47132438538583
  N   6.61359905254026      6.33637404445445     11.19248987107109
  N   9.18292833453243      5.61606971783094     10.74304820759924
  N   10.09934727296507      5.23396121178982      8.36376235109947
  N   7.05268850695516      6.27549842290906      9.89786450647511
  N   8.82104913555427      5.73163034711258      8.46422795645019
  N   8.74384776358736      5.67698487106157     12.03768173929753
  C   8.30880740368668      5.89717231062316      9.75923734949400
  C   7.48773119175287      6.05529832979257     12.17630020275190
  C   13.98379838831345      3.00533824607529      9.17691584678150
  C   5.03305516406832      9.97890000442498      9.68435918724035
  C   14.22029479452220      4.34600978928582      9.50031239993802
  C   14.69858390259867      2.30751988866332      8.20066061207355
  C   4.95047492361383     10.52652750182250     12.52237047908265
  C   15.26883550546227      5.00439913624668      8.84292633609978
  H   15.47955401920347      6.04968942312553      9.06812404358138
  C   1.09766779055011      9.64431642250515     13.73526467250914
  C   13.49818188472331      4.83007088882275     12.29651060595655
  C   1.81246924714802      8.94654154199652     12.75898867105823
  C   3.58336600258111     10.46584848706830     12.81968612179402
  C   4.65593877647594     11.31642128675467      9.49895116536683
  H   4.67317884738855     12.01339911402918     10.33779731351878
  C   1.57600715553330      7.60587314807767     12.43554583612154
  C   0.52753363295544      6.94741625318295     13.09297104875824
  H   0.31686367489285      5.90211667537008     12.86777088285639
  C   16.01534674418098      4.33057067307494      7.87674230310266
  H   16.82668166660153      4.84742957173204      7.36317748839361
  C   2.29810090970936      7.12194119832388      9.63930119362149
  C   7.36389013613056      9.36932738676201     11.34909653949458
  C   13.39834098796795      6.96196677873484     10.33767854869550
  C   2.39804328859639      4.98999031117834     11.59807968910474
  C   14.41836559184713      3.82832154315875     12.62590363011375
  H   14.92133953078668      3.26410648565788     11.83967925214684
  C   5.15737262338950     12.22993829239261     14.22554392742637
  H   5.77215245448395     12.93938823877966     14.78041886468869
  C   14.27231713925715      7.67888558986493     11.16701549026822
  H   14.76112805514253      7.18393514707600     12.00650055460024
  C   2.97049572813707     11.24004080641709     13.80550698252822
  C   12.21281293409314      1.48613373495913      9.11617496241025
  C   8.01484073315070      9.16116996613978     12.57962243785389
  H   7.44310174238324      9.14815471999641     13.50882777598275
  C   5.48014860971839      6.95254956695408     14.86829916490838
  C   1.52425707451985      4.27301387421340     10.76859387838739
  H   1.03555812494476      4.76793349876548      9.92902485118977
  C   2.94017985027875      6.40031353953908      8.61806852132898
  H   3.67621173197475      5.63377844032447      8.86970649878825
  C   3.79311937224025     12.12084648041619     14.51716305931581
  H   3.36638930120310     12.74585960073416     15.30116508291992
  C   7.57522287289432      6.13990876034277     14.71305453306091
  C   5.73872332965905     11.44273957321142     13.23146914752089
  H   6.80238233396447     11.53100471974917     13.01274987858473
  C   15.72222410461987      3.00286271007857      7.54828483905430
  H   16.30874202134654      2.50393019807984      6.77738512338905
  C   14.33879227422783      0.84197596719680      7.95523504506485
  C   4.25209066312237     11.75243222104242      8.23578034648673
  H   3.95210317778785     12.79165341714143      8.09292604731317
  C   10.76290466597904      1.97330173687029     12.25141049659202
  C   8.22135077753661      5.81258430671407      7.22248216648040
  C   -0.21900288487909      7.62120341107347     14.05916443041736
  H   -1.03030903185855      7.10430228929203     14.57273223170812
  C   14.51561340080210      9.03178508233352     10.91866540356298
  H   15.19223883370171      9.58708800627677     11.56995647387681
  C   10.84568031577309      1.42556514991742      9.41340815146912
  C   14.70203556775094      3.55674085312396     13.96719704029248
  H   15.41688617383256      2.77212442618121     14.21914567161100
  C   12.82567152223514      0.71189902593332      8.13037872747118
  C   8.11589619916792      9.35534883427148     10.16385641475822
  H   7.62441406556451      9.50800220651945      9.20283375618457
  C   10.63874955730326     -0.27785300731281      7.71024348434282
  H   10.02395129612019     -0.98727902066521      7.15535812650691
  C   1.45739158805217     11.10987384088093     13.98070349693454
  C   0.07405042610533      8.94892469597748     14.38762369033705
  H   -0.51245330548473      9.44780616495124     15.15856711339607
  C   9.39270752398036      8.95077668673124     12.61793592269864
  H   9.88558853348308      8.79180285387506     13.57789723535383
  C   1.28097707097299      2.92010934808590     11.01693655849226
  H   0.60451785685670      2.36474670022197     10.36552385806497
  C   12.77655122827063      7.60852231751414      9.25716732415090
  H   12.08221828515840      7.05507164528914      8.62252293204597
  C   12.85614603001483      5.55178717797776     13.31770960718320
  H   12.12014845410763      6.31834103245175     13.06602405180550
  C   2.63431600608912      6.65716644227607      7.28389098282513
  H   3.12522577335793      6.08447377338138      6.49581511586375
  C   1.37787633918268      8.12367214967225      9.30996148862851
  H   0.87488376059397      8.68783109512586     10.09621316184062
  C   13.16200189788771      5.29499529739555     14.65190207244764
  H   12.67112959133873      5.86775873377699     15.43994918538584
  C   10.05741107212709      0.50938533258218      8.70429237479911
  H   8.99375051562108      0.42113761410551      8.92301580287504
  C   14.08318153160213      4.29355910405903     14.97934443055891
  H   14.31282782311709      4.08438303678991     16.02508963103913
  C   10.31631267292813      4.99965758448768      7.06727101433118
  C   15.02392404025700     -0.01486846157557      9.05572182122831
  H   14.71458791449084      0.30262441063568     10.06075629607612
  H   16.11611407934538      0.08450884014569      8.97968236176926
  H   14.75472652779853     -1.07290604688403      8.92668014888954
  C   4.23660942578629     10.86221652160013      7.15707029673004
  H   3.92180440064429     11.20724067189360      6.17104647333763
  C   9.49378015943662      9.13126112960852     10.20972562854991
  H   10.06698904646502      9.11389800961786      9.28231788184764
  C   10.13514481410310      8.92347059292283     11.43257829408659
  H   11.20937705572232      8.73773423326977     11.46140537178109
  C   12.00302160660168     -0.16884907905419      7.41868138693688
  H   12.42974424936260     -0.79388862527741      6.63469635665329
  C   10.79965596588422      2.86938459683175     13.32887463107235
  H   10.53233504497151      3.91413990949960     13.16581612860639
  C   11.13975939219841      0.63572359885560     12.43694504435607
  H   11.12245578339054     -0.06130864105837     11.59814450648932
  C   4.99635102852221      9.08287173755514      8.60684661117826
  H   5.26384642047714      8.03814866674727      8.76981659999900
  C   8.94793510924721      5.63464864773140     14.96621631222749
  H   9.03783656449714      4.57900026391967     14.67663500085368
  H   9.16810140036206      5.72805483795884     16.03612476178277
  H   9.69698936630556      6.19038917308091     14.38686060828123
  C   1.71309117315659      7.65857443731664      6.95649860413470
  H   1.48347051790568      7.86782107650914      5.91076243434619
  C   0.99446281845444     11.59257794500566     15.35947410057358
  H   -0.09683362249802     11.51357993547681     15.44836510475251
  H   1.25017443119287     12.65056290407711     15.50159102251670
  H   1.45525006398903     11.00885081579648     16.16878884381971
  C   1.89590983695955      2.28152456015066     12.09817214134182
  H   1.70339657196319      1.22467110005863     12.28865189703825
  C   4.18997619804862      7.53810749969766     15.32709563912303
  H   4.26305242309855      8.63564708582501     15.38004156934453
  H   3.92683141654170      7.17143706205726     16.32713079122380
  H   3.38136295440983      7.29079446806802     14.62770639108476
  C   8.43226785073153      2.58302947203082     10.58650130150527
  C   6.63003663617878      6.59911701851566     15.61387301310251
  H   6.75901158845026      6.66312203288883     16.68940211622326
  C   13.90057704713533      9.67040779635944      9.83751156933338
  H   14.09317384348033     10.72723437486037      9.64696646242298
  C   4.61326993081908      9.52884678076613      7.34278963898534
  H   4.59011082985535      8.83123696481927      6.50578619056796
  C   11.54344290228409      0.19972682327324     13.70017309713700
  H   11.84320050060992     -0.83954675695900     13.84312663634251
  C   14.80174557981120      0.35922178183092      6.57649238704337
  H   14.54597263568481     -0.69874850903638      6.43437896475059
  H   15.89304901518087      0.43816115254744      6.48763687473709
  H   14.34102073625652      0.94296539898229      5.76715228782330
  C   0.77217230644682     11.96669991347416     12.88025144064516
  H   1.08148942562559     11.64924482051510     11.87519898931143
  H   1.04131662435928     13.02475029238230     13.00930112476277
  H   -0.32000931277616     11.86725846488795     12.95632614180948
  C   6.84869452386494      6.31800734601818      6.96931834044310
  H   6.09954341901364      5.76227663595716      7.54855248102364
  H   6.62857911375360      6.22472389861938      5.89938730737418
  H   6.75891179712114      7.37365068518938      7.25895571894261
  C   11.55899901122357      1.09001318411700     14.77882415559768
  H   11.87361869193837      0.74498974680805     15.76490745504830
  C   9.16649466061676      5.35327203743258      6.32167425294726
  H   9.03752765088837      5.28929202777328      5.24614314154185
  C   1.09420614031660      8.39531746237649      7.96868090111575
  H   0.37930859474019      9.17990420137789      7.71677344828719
  C   13.03606088271174      8.95498462073609      9.00259024082968
  H   12.55272440422850      9.45063731555472      8.15947460144767
  C   7.78140597797279      2.79122335056952      9.35593266521092
  H   8.35319557242818      2.80409381253531      8.42675590440939
  C   11.60642049784947      4.41394429614436      6.60849509358524
  H   11.53301704821945      3.31645617843335      6.55489295287971
  H   12.41491403532054      4.66061250831976      7.30824353222631
  H   11.86995160064787      4.78108912992672      5.60873338402757
  C   11.18254667170042      2.42342624717488     14.59299481375927
  H   11.20579166721719      3.12109720136461     15.42994547225358
  C   3.01979781360844      4.34345646065432     12.67862329201805
  H   3.71405389337269      4.89693612114761     13.31332700336985
  C   7.68020210793845      2.59720792880264     11.77170987538295
  H   8.17161763650956      2.44451819566205     12.73275862154046
  C   6.40356366078472      3.00175745484368      9.31753655838231
  H   5.91073682553703      3.16068546909967      8.35753957749426
  C   5.66106438177490      3.02920209291911     10.50285022246700
  H   4.58685242828274      3.21504034518435     10.47395501260945
  C   2.76034768696954      2.99697379157913     12.93315201290564
  H   3.24356920522785      2.50135860338523     13.77635556152166
  C   6.30234055214923      2.82141669903579     11.72574853406874
  H   5.72909035869577      2.83894576570301     12.65312812690809

92
complex 3_triplet
  Cu  1.87189127332955      8.04894876078657     16.29384456729509
  P   3.59091719464672      7.30285843117684     17.59937832432650
  P   1.44535214224113     10.26895170147016     16.76891732965004
  O   2.09244175208641      9.07845250754331     19.27260584389553
  N   0.41524190059151      6.59974026595655     16.44349127905630
  N   1.21663515508493      8.08534147521711     14.44651076537247
  C   0.84837098811629      9.66990511514528     19.38156081647843
  C   2.22728531493093      7.86925519570066     19.92751068126990
  C   5.02892873356984      8.40134830290767     17.75370502437361
  C   1.55898160596972      7.64253529188499     21.13200995906884
  C   0.40181556958370     10.36247068018901     18.25147279599890
  C   4.29175656067095      5.73882874251040     16.98530085662908
  C   3.02137380391984      6.91430107964925     19.28449990492127
  N   1.76828660156581      8.81841212574532     13.44246668163021
  C   3.17847925258406      5.66714010134900     19.90436019446396
  H   3.77918585913825      4.89287903144468     19.42827128092385
  C   0.46388508078751     11.01775428353416     15.44140667644598
  C   0.11136390417724      9.54729297919042     20.55952299413012
  C   2.86139810752013     11.35355594112615     17.06303375032955
  C   3.55614556274161      4.96996336241791     16.07251870308565
  H   2.59075938207674      5.32694757495996     15.71318243342551
  N   -0.37516731134813      7.14647470669421     12.97194061697726
  C   -0.73118194287883     10.37675559813761     15.06876904525814
  H   -1.08576324223180      9.51004732384070     15.62869497947784
  C   0.19787061138245      7.24099769569577     14.15839383392706
  C   5.29839765688097      9.13292715066535     18.91686719370806
  H   4.65058287597943      9.04468568857013     19.78845270962610
  C   -0.27785471633409      6.42935307821945     15.29051279998854
  C   -0.84248951020443     11.00368004736913     18.32246964108565
  H   -1.21722766645102     11.56259623735107     17.46572507515871
  C   1.72462702596468      6.38137701910867     21.71495592201358
  H   1.22285943119437      6.14860799268760     22.65383432355683
  C   0.74744636483233      8.79312430247754     21.72771312734046
  C   2.53345350106198      5.41038813015297     21.11458534840599
  H   2.65226192665757      4.43736660781266     21.59222270977430
  C   5.54233516170968      5.28133534441052     17.43314764675446
  H   6.12359142083065      5.87820630921643     18.13716707126835
  C   -1.46323198346271     10.84147179478737     13.97938333232599
  H   -2.38710485376644     10.33710390822633     13.69361758012501
  C   -1.37094444617855      5.56820936067433     15.20531452641130
  H   -1.89622273272354      5.46918132545327     14.25627731141828
  C   0.91271861596546     12.12765412315838     14.71480008834474
  H   1.83859571279823     12.62947785952595     14.99609797494227
  C   -1.13870799612562     10.17613815738878     20.58706395650854
  H   -1.75870668178062     10.10872998692836     21.48061878179076
  N   0.09905810561480      7.94559221968383     11.96523366378610
  C   6.41689483681802      9.96699567807433     18.96978454961852
  H   6.62274241857536     10.53426044730940     19.87846758315583
  C   -1.60315970771015     10.90674185551278     19.48770076564695
  H   -2.57262279478951     11.40307827338440     19.54094691037241
  C   4.06095947975174      3.75038462924265     15.61616148317822
  H   3.48526762201451      3.15927369238904     14.90267987817480
  C   -1.00605460711505     11.94392418366822     13.24726722201766
  H   -1.57360447027800     12.29939123606600     12.38607007737422
  C   7.27339832683541     10.06640246057247     17.87092911278652
  H   8.15006693878870     10.71376728136756     17.91914010304760
  C   3.93515485764275     11.29289749965964     16.16170878592254
  H   3.91154687102498     10.58327186893922     15.33290585026389
  C   0.03438820811789      5.92497149429389     17.54088126811598
  H   0.62316309387894      6.09161500057770     18.44295505007922
  C   5.87777081896338      8.52168298036953     16.64053598959266
  H   5.66606719897974      7.96327868310113     15.72694365004727
  C   0.17598856524539     12.58783556562086     13.62019995138594
  H   0.53173124058918     13.45126395110456     13.05620645445311
  C   2.90051212349508     12.24516741064141     18.14383706942769
  H   2.06955007920300     12.29044750527946     18.84859650604175
  C   5.30268400961114      3.29589564784229     16.06755593096135
  H   5.69909494550374      2.34492038509167     15.70850690758081
  C   6.04244869795773      4.06255396436474     16.97520981639571
  H   7.01298001158687      3.70985206837046     17.32719518988702
  C   7.00268921200557      9.34062916729556     16.70661827373308
  H   7.66537880700551      9.41939111608793     15.84370515323307
  C   1.73336327436626      9.75756291573762     22.44329475548806
  H   2.49921509890700     10.13391301102789     21.75156974501586
  H   2.23630991109151      9.23247450057655     23.26776998038160
  H   1.18287581906920     10.61616223688740     22.85338568508040
  C   -1.75931105079387      4.86537418028889     16.34429479974558
  H   -2.60817573036804      4.18232399034757     16.30587098509616
  C   4.00615221274580     13.07991975365070     18.31296064240077
  H   4.03717727762664     13.77132687353530     19.15630704027090
  C   5.06498769355511     13.03456143663004     17.40174668615581
  H   5.92694241398918     13.68983340712783     17.53527099381873
  C   -0.29847895034599      8.30039787838869     22.73297863690060
  H   -0.85143834189991      9.14808628908698     23.15814177313868
  H   0.18794887889658      7.78401049795353     23.57068793054100
  H   -1.01697931048723      7.61207839100071     22.26605861469872
  C   1.17846166669285      8.69114639615286     12.25545971141446
  H   1.60595535078483      9.27555643792361     11.43759585205887
  C   5.02687776045024     12.14321791855778     16.32533683910654
  H   5.85712048226848     12.09937223339060     15.62040805835042
  C   -1.04946617467558      5.05075300219438     17.53341328892499
  H   -1.32372813829525      4.52453768517029     18.44696032616899

96
complex 4_triplet
  Cu  5.07616939510172     10.79312075203585     18.40946476852883
  P   4.71690393485359      9.98956873387638     20.51599418665651
  P   4.64795625816604     13.05669573074947     18.37626192906297
  O   5.69761485124628     12.63795417053965     20.98562750585118
  N   6.54888346191687      9.63613154153068     16.26706783460071
  N   4.41545696131452     10.45396187452778     16.57611766090256
  N   6.72537812131378      9.97326245852620     17.58915166171534
  N   3.14819096103545     10.70432562539789     16.13965110828570
  N   5.05716157071574      9.62546659479904     14.44397748546777
  C   6.45005217360210     13.61722302236678     20.36886513340425
  C   4.66424836279888      8.16900486947310     20.55655165187938
  C   6.41765534575678     11.75642868029981     21.77020067884017
  N   3.79490403357230      9.92213970594588     13.97072271771175
  C   6.03046604379006     13.98856415085340     19.08780197438436
  C   6.68400484788238      9.49583811760160     22.52175901299524
  H   6.38529756193805      8.44804933859588     22.51775485918667
  C   7.56126217482402     14.16332436555143     21.01162721967216
  C   4.00713458611783      7.48909156323834     21.59560964246947
  H   3.49102236060280      8.04912480598684     22.37629944776411
  C   3.10922977067199     10.48914427826378     21.19695470949782
  C   6.75045329977824     14.99048382938824     18.42246369580982
  H   6.44610722454250     15.31047953523591     17.42646701021863
  C   4.01412583689601      6.09463956129092     21.62889735919768
  H   3.50448356630606      5.57102182374610     22.43906397993103
  C   1.95719296395453      9.94341458306888     20.60533490813536
  H   2.04801945955950      9.24608002439103     19.77045333289101
  C   8.27234541042189     15.14381571664547     20.31049856717067
  H   9.15204361157998     15.60115929415052     20.76262624752119
  C   7.52416551204665     12.20169208620722     22.49496190730711
  C   8.20778861630666     11.24214304219107     23.24977744416947
  H   9.08104766559931     11.53316832103418     23.83295030296663
  C   8.00258203367946      9.70040939606116     17.88410219169298
  C   5.98843690596085     10.42731450402408     21.74004294882380
  C   7.78317380339109      9.90933970110369     23.27500803131390
  H   8.32661603268819      9.18191852223817     23.87881256789403
  C   3.14453721189669     13.61782695870002     19.20368422197193
  C   4.54685868951768     13.59215896639621     16.64746545865306
  C   5.59999870598148     13.22507918027745     15.79117162737744
  H   6.47451912206786     12.70795197698246     16.19024318874073
  C   5.32284091752666      6.04416486711421     19.59088909003930
  H   5.83058764240389      5.48345030966315     18.80490277533235
  C   7.87042449352040     13.68963066613804     22.43239927483571
  C   7.71671385986556      9.15564849210277     15.71605549385311
  C   3.14211447489729     14.70670733993976     20.08610147694453
  H   4.06796890098318     15.24051420155919     20.30285547232937
  C   1.95297718932379     12.92795235490455     18.92915447114688
  H   1.96430813698652     12.07288847039326     18.25010534677271
  C   5.28698857971054      9.90119661773871     15.71138335374514
  C   5.31833828801291      7.44015381894714     19.55324305833076
  H   5.81941903985117      7.96508563363478     18.73992236071185
  C   0.69700745278842     10.27752641557514     21.09509841973186
  H   -0.19318080047149      9.84049858123130     20.64068188440280
  C   7.86487733694868     15.56052130967525     19.03774524629721
  H   8.42699063921396     16.33829702630433     18.51993537654775
  C   3.42499937992246     14.25017459298450     16.12917507407355
  H   2.60293232004511     14.53374895325473     16.78626598976420
  C   0.57497086208646     11.18016526465519     22.15644464670923
  H   -0.41272247364947     11.44856709284467     22.53375211876109
  C   1.94659160699910     15.11059285779113     20.68210696586372
  H   1.94482898884437     15.95710220673052     21.37026423583307
  C   2.98516492137301     11.39755025925519     22.25503892491252
  H   3.87153508944128     11.82420616665803     22.72389490902234
  C   4.67145825171435      5.37087759521012     20.62761726000970
  H   4.67084206262362      4.28012854516105     20.65475715548015
  C   2.91929992348993     10.40238030274358     14.85853546208086
  H   1.90785328400114     10.59594148515734     14.49430287004631
  C   9.32704899068284     13.95778325031786     22.82457122383732
  H   9.54267546012247     15.03360015117860     22.78920730475258
  H   10.02863758469100     13.43764403878635     22.15735171552972
  H   9.51360160775041     13.62787046775334     23.85479208905614
  C   8.65242800970016      9.19084184290624     16.73814535572432
  H   9.69043341668009      8.88471591282510     16.65933291216612
  C   1.71786501501602     11.74441837125795     22.72772508905249
  H   1.62599677378775     12.45250500622818     23.55237554471264
  C   0.76097083513751     13.34848055638632     19.51496422456620
  H   -0.16560933682852     12.81710872896264     19.29689733038414
  C   7.87267798757349      8.71395937672851     14.30670256072541
  H   8.91283169703048      8.40593441851742     14.14683988559019
  H   7.61984805785700      9.52058328542559     13.60482328763778
  H   7.20746878356814      7.87088785815590     14.07534287656644
  C   6.92735344824767     14.44721976187835     23.40749770949808
  H   7.09919190009553     14.10117474463847     24.43667720324568
  H   5.87145992993680     14.27912305476489     23.15559290832852
  H   7.12930949042243     15.52670801297979     23.35830352390970
  C   5.52625810526417     13.51199003886405     14.43057869868191
  H   6.34429904167230     13.22079291656247     13.77066636411512
  C   0.75662386208972     14.43689936718078     20.39294027053493
  H   -0.17669992291782     14.75619562003755     20.85893052455026
  C   8.54459797103504      9.92555110207719     19.25236493137390
  H   8.22913376756101      9.12101875300865     19.93376162676158
  H   8.18052421599665     10.87384175094011     19.66850833312613
  H   9.64042265104455      9.94299854009108     19.23051154466819
  C   3.35502603843060     14.53380515509054     14.76264225054621
  H   2.47772618254108     15.04402527592759     14.36253993821489
  C   4.39840002073936     14.16012550219470     13.91248087053722
  H   4.33502559722133     14.37206730766946     12.84423400735770
