163
Complex 1 [Cu4(L1)2(m-O)(OAc)4] B3LYP/DGDZVP PCM(MeCN)
 Cu                 1.30856459   -1.13681521    0.99722244
 Cu                -1.26091746   -1.07001664   -1.09008349
 Cu                 1.17688673    1.19003042   -0.99274622
 Cu                -1.22644534    0.94187469    1.19308235
 O                  1.61317002   -0.17001779   -2.73801792
 C                  1.16320481    1.39980065    2.85585745
 C                 -0.93670686   -2.99217295    1.42426482
 C                  1.11371361   -1.29834524   -2.96449523
 C                 -1.30016234    2.75917883   -1.44659815
 O                 -0.26274684    2.20054978   -1.95848685
 O                  0.05730767   -1.78850812   -2.42355480
 O                 -2.57079970   -0.27506043    0.27898028
 O                 -0.00810913   -0.04249072    0.00300238
 O                  0.21514101    1.93457315    2.16803093
 O                  0.02689195   -2.32310242    1.94984658
 O                  1.41062342    0.17322827    2.92585761
 N                  2.96670343   -2.47793522    1.35260577
 O                 -1.24723030   -2.99195145    0.20898852
 O                 -1.66741435    2.66962952   -0.24966621
 N                  2.65989019    2.72765782   -1.49776917
 O                 -3.27861487    4.70188604    2.67826055
 N                 -2.73013936    1.47469555    2.61756319
 O                  3.25059162   -3.61170936    4.40785814
 N                 -2.88404305   -1.67042290   -2.34894500
 O                  2.35607844    3.89512363   -4.54141705
 O                  2.84027934   -5.06172156   -0.64528824
 O                  2.53060801    0.23251722    0.16683858
 O                 -3.24276213   -4.91331137   -2.36972147
 C                 -6.76167983   -0.06740655    0.15647107
 C                 -4.61207022    0.78102797    1.00165482
 C                 -3.90818791   -0.17194396    0.22452984
 O                 -2.37830937   -0.56357303   -5.35570440
 O                  2.40267188    5.18799840    0.63471334
 C                 -3.93224498    1.86548789    1.81326918
 H                 -3.60617175    2.66340096    1.14484485
 H                 -4.67402450    2.29935059    2.49552705
 C                 -6.01478382    0.79896167    0.96183742
 H                 -6.53857203    1.52892892    1.57802477
 C                  5.96290302   -0.98803248   -0.21667022
 H                  6.51800842   -1.92317801   -0.15332493
 O                 -1.67156773    0.41263057    5.46552715
 C                 -4.64895034   -1.05947632   -0.59854182
 C                 -3.05633238    0.28464205    3.46389578
 H                 -3.42766023   -0.49075221    2.79367795
 H                 -3.87501273    0.54269275    4.15205399
 C                 -6.04538889   -0.98322092   -0.62603812
 H                 -6.59061979   -1.66905552   -1.27352012
 C                  3.70273244   -2.06722835    2.59159329
 H                  3.91311408   -1.00241136    2.49825276
 H                  4.66635808   -2.59630467    2.63015606
 C                  3.88246463   -2.34700369    0.16844039
 H                  3.28229218   -2.56798781   -0.71735693
 H                  4.64336911   -3.13428661    0.23652662
 C                  3.84590946    0.18764450   -0.08103207
 C                 -3.37030431   -0.48969965   -3.13071026
 H                 -4.28414621   -0.76491443   -3.67791716
 H                 -3.64900494    0.27973121   -2.41006905
 C                  2.06034993    4.09729981   -1.51300446
 H                  1.29632794    4.09821562   -2.28598931
 H                  2.82983496    4.82438387   -1.80959260
 C                 -2.12891239    3.62516488   -2.39096223
 H                 -1.77948264    3.55496439   -3.42211661
 H                 -2.06385729    4.66785226   -2.06197680
 H                 -3.18130681    3.33229106   -2.33456477
 C                  4.57625870   -1.01781275   -0.01215420
 C                  4.52025266    1.39012984   -0.39611418
 C                 -3.96713638   -2.13646149   -1.41068447
 H                 -4.72758905   -2.65956312   -2.00179268
 H                 -3.49925469   -2.87031276   -0.75267334
 C                  2.36584321    2.54997681   -4.04601446
 H                  2.76126752    1.88462346   -4.82782579
 H                  1.35021534    2.22030225   -3.80619411
 C                  1.81460531   -2.21353267   -3.96606835
 H                  1.11511854   -2.91824112   -4.42049969
 H                  2.58409075   -2.78970911   -3.44002405
 H                  2.31028232   -1.62211361   -4.73943434
 C                  6.65403999    0.19396301   -0.51577573
 C                 -2.38376712    0.13704431   -4.11050735
 H                 -2.70760146    1.17378410   -4.28575639
 H                 -1.37297475    0.17616015   -3.68437081
 C                 -2.54993537   -2.77660511   -3.30501491
 H                 -1.74782424   -2.41214425   -3.93986723
 H                 -3.42546995   -2.95673197   -3.94555074
 C                  2.54216562   -3.90841764    1.47390363
 H                  1.84921581   -3.96468956    2.30909380
 H                  3.41874487   -4.52004567    1.72749785
 C                  3.28083817    2.43926425   -2.83082829
 H                  3.65876295    1.41899528   -2.78763142
 H                  4.14030648    3.10979150   -2.98127004
 C                  2.02680657    2.38728128    3.63470628
 H                  1.39840658    3.06530502    4.21943657
 H                  2.60161502    3.00078450    2.93347188
 H                  2.71778695    1.86109643    4.29594057
 C                  2.97332093   -2.29663812    3.91182406
 H                  3.34047772   -1.55493269    4.63602245
 H                  1.89481896   -2.14264524    3.80012460
 C                  3.73786367    2.67729776   -0.44648889
 H                  3.24776870    2.85279876    0.51216859
 H                  4.42678788    3.51483763   -0.61738545
 C                 -2.10669985   -4.10616497   -2.70797986
 H                 -1.51767378   -4.62931103   -3.47740303
 H                 -1.46910487   -3.95860385   -1.83243182
 C                  1.86568335   -4.52105210    0.25149121
 H                  1.21334247   -5.33496870    0.60256808
 H                  1.22600098   -3.79500909   -0.26660470
 C                 -2.34360254    2.61914532    3.50518583
 H                 -1.45242262    2.31365132    4.04527255
 H                 -3.14148626    2.77150893    4.24679303
 C                 -1.90889074   -0.32291873    4.26211252
 H                 -2.20191612   -1.35128532    4.52401024
 H                 -0.99238862   -0.38634782    3.66117091
 C                 -2.06442160    3.95278697    2.82118079
 H                 -1.37151657    4.51920176    3.46205757
 H                 -1.58405557    3.80975094    1.84872745
 C                  2.23874559   -5.74794127   -1.73953366
 H                  3.04821671   -6.13019272   -2.36581358
 H                  1.60681640   -5.07636974   -2.33687996
 H                  1.62427235   -6.59059884   -1.39024740
 C                 -1.74025563   -3.86499290    2.38258455
 H                 -2.79080839   -3.55937802    2.35547721
 H                 -1.36784847   -3.79827539    3.40591369
 H                 -1.69615476   -4.90548130    2.04563245
 C                  2.59513224   -3.86232438    5.64665585
 H                  2.86595724   -4.87383598    5.95878904
 H                  1.50231790   -3.79783647    5.54282566
 H                  2.91637795   -3.14952983    6.42048184
 C                  5.90124672    1.37448348   -0.61081062
 H                  6.40439274    2.30999082   -0.85307722
 C                  1.42217274    4.57811295   -0.21322491
 H                  0.66481826    5.33170992   -0.47716601
 H                  0.90798904    3.76610735    0.31793614
 C                 -8.27564403   -0.03799727    0.14735403
 H                 -8.65845096    0.91747565    0.51884143
 H                 -8.69664777   -0.82812705    0.78214940
 H                 -8.67340091   -0.19076572   -0.86160085
 C                  1.81274131    5.87453735    1.73500643
 H                  2.62824065    6.30157804    2.32367275
 H                  1.22825785    5.19567947    2.36984211
 H                  1.15539451    6.68562129    1.38867692
 C                  8.15594647    0.20319662   -0.70997192
 H                  8.53102593   -0.79176333   -0.96865285
 H                  8.67674964    0.52159134    0.20210452
 H                  8.45257958    0.89276348   -1.50728571
 C                 -3.05551614    5.97037130    2.07249420
 H                 -4.02189357    6.47725055    2.01436459
 H                 -2.64273496    5.86567241    1.05887764
 H                 -2.36457137    6.58300699    2.67073921
 C                 -2.85792590   -6.18375165   -1.85645397
 H                 -3.77426049   -6.73325296   -1.62678135
 H                 -2.25915633   -6.08281358   -0.94013877
 H                 -2.27433326   -6.75331835   -2.59527872
 C                 -0.65230261   -0.18251634    6.26540629
 H                 -0.54675971    0.43187979    7.16275586
 H                  0.30652371   -0.21386496    5.73109512
 H                 -0.92668513   -1.20585394    6.56118939
 C                 -1.51930915    0.05055059   -6.31255911
 H                 -1.58577753   -0.53777502   -7.23064935
 H                 -0.47636010    0.06230256   -5.96601590
 H                 -1.83202732    1.08367490   -6.52328410
 C                  1.52354924    4.03489478   -5.68757829
 H                  1.58067913    5.07873831   -6.00574965
 H                  0.47768319    3.78548386   -5.45700740
 H                  1.86432998    3.38951049   -6.51077393
96
Complex 3 [Cu2(L2)2(OAc)2] B3LYP/DGDZVP PCM(MeCN)
 Cu                -1.21862800    0.97323600   -0.02395500
 O                 -0.80904100   -0.96283100    0.22017800
 O                 -1.52975000    2.75515700   -0.80818100
 O                 -1.38686100    1.67960600   -2.77977600
 O                 -1.32565700    1.87647900    2.27142200
 O                 -6.19649900    1.74882100   -0.14446300
 N                 -3.24487100    0.73951200    0.53310600
 C                 -1.48623800    2.72614300   -2.10789300
 C                 -1.57732500    4.09127100   -2.77676200
 H                 -1.58931900    3.99054200   -3.86343500
 H                 -0.72223000    4.70632200   -2.47877700
 H                 -2.48190700    4.61124700   -2.44657500
 C                 -3.56219000    1.93056200    1.38143500
 H                 -3.41397200    2.80904100    0.75160800
 H                 -4.61355600    1.90640200    1.68732100
 C                 -2.69751800    2.03803900    2.63230200
 H                 -2.86130700    3.02773900    3.08135100
 H                 -2.97551600    1.28814900    3.38420600
 C                 -0.45569600    1.77096400    3.40202700
 H                 -0.49275900    2.68566400    4.00763600
 H                  0.55385200    1.62980200    3.01548000
 H                 -0.73124000    0.91154500    4.02672700
 C                 -3.35926300   -0.53330200    1.32325500
 H                 -4.36587100   -0.60564600    1.75162700
 H                 -2.65706700   -0.44168800    2.15362400
 C                 -3.02827900   -1.78108000    0.54595000
 C                 -3.97337800   -2.80013200    0.36570400
 H                 -4.97944300   -2.65444400    0.75726900
 C                 -3.66316100   -4.00328800   -0.28387400
 C                 -2.34847900   -4.15963900   -0.75397700
 H                 -2.06465500   -5.08466500   -1.25389900
 C                 -1.38895600   -3.15721100   -0.59701900
 H                 -0.37533300   -3.30269900   -0.95440700
 C                 -1.71368800   -1.95062100    0.05191300
 C                 -4.06630800    0.72526100   -0.71679600
 H                 -3.68612000   -0.08587600   -1.34078800
 H                 -3.87028000    1.66150200   -1.24141000
 C                 -5.57866900    0.54198100   -0.58669300
 H                 -5.95762600    0.27488300   -1.58535000
 H                 -5.83790000   -0.28531600    0.08792600
 C                 -7.61603100    1.63335500   -0.06699800
 H                 -8.04908300    1.39680100   -1.04924300
 H                 -7.99950600    2.59823800    0.27181900
 H                 -7.91531400    0.85429100    0.64818300
 Cu                 1.21864300   -0.97323100    0.02404800
 O                  0.80904900    0.96282900   -0.22004900
 O                  1.52981200   -2.75515100    0.80825800
 O                  1.38693100   -1.67956200    2.77982800
 O                  1.32558400   -1.87651200   -2.27129700
 O                  6.19643700   -1.74888300    0.14407500
 N                  3.24486900   -0.73949100   -0.53310900
 C                  1.48631900   -2.72611300    2.10797000
 C                  1.57742000   -4.09122600    2.77686700
 H                  1.58942300   -3.99047500    3.86353700
 H                  0.72232500   -4.70628800    2.47890200
 H                  2.48200200   -4.61120400    2.44668100
 C                  3.56216700   -1.93051800   -1.38146800
 H                  3.41400500   -2.80901500   -0.75165300
 H                  4.61351700   -1.90632100   -1.68741400
 C                  2.69742800   -2.03796700   -2.63228800
 H                  2.86124700   -3.02763000   -3.08140500
 H                  2.97533300   -1.28800900   -3.38416100
 C                  0.45552600   -1.77101600   -3.40182800
 H                  0.49259500   -2.68569600   -4.00746800
 H                 -0.55399900   -1.62992800   -3.01519300
 H                  0.73096800   -0.91156200   -4.02652300
 C                  3.35922400    0.53332600   -1.32325400
 H                  4.36581800    0.60567500   -1.75165900
 H                  2.65700000    0.44170500   -2.15360100
 C                  3.02826400    1.78109800   -0.54592900
 C                  3.97336500    2.80015400   -0.36571700
 H                  4.97941400    2.65447600   -0.75732600
 C                  3.66316800    4.00330400    0.28388300
 C                  2.34850600    4.15964400    0.75404600
 H                  2.06469800    5.08466500    1.25398600
 C                  1.38898400    3.15720900    0.59712700
 H                  0.37537400    3.30268800    0.95455800
 C                  1.71369700    1.95062600   -0.05182600
 C                  4.06638300   -0.72526300    0.71673600
 H                  3.68627100    0.08587900    1.34076800
 H                  3.87037100   -1.66150700    1.24135000
 C                  5.57873400   -0.54204500    0.58648700
 H                  5.95781700   -0.27504100    1.58512200
 H                  5.83792800    0.28528800   -0.08810200
 C                  7.61596400   -1.63349400    0.06644400
 H                  8.04915200   -1.39705000    1.04865700
 H                  7.99934000   -2.59837000   -0.27250400
 H                  7.91520600   -0.85438500   -0.64870600
 C                 -4.70739900   -5.08047400   -0.49091600
 H                 -5.15868900   -5.01444800   -1.48917500
 H                 -4.27342100   -6.08155200   -0.39915700
 H                 -5.51846000   -4.99654100    0.23904000
 C                  4.70740700    5.08049700    0.49088400
 H                  4.27341900    6.08157200    0.39914600
 H                  5.15874000    5.01447100    1.48912300
 H                  5.51843800    4.99657100   -0.23910700
84
Complex 5 [Cu2(L2)2(Cl)2] B3LYP/DGDZVP PCM(MeCN)
 Cu                -1.08771545   -1.10550059   -0.19985433
 Cl                -1.13727967   -2.66752103   -1.90767827
 O                 -6.01945518   -2.05023510   -0.73474315
 O                 -0.89933708    0.91839918   -0.00874891
 O                 -1.25963890   -2.29466584    1.85785227
 N                 -3.14626357   -1.05248222    0.22676808
 C                 -0.44985647   -2.24666600    3.03877209
 H                 -0.85972369   -1.52813310    3.75963581
 H                  0.54412054   -1.92467415    2.72882502
 H                 -0.38976630   -3.23719561    3.50614217
 C                 -2.62494675   -2.63463374    2.11564775
 H                 -2.99981628   -2.04599372    2.96207640
 H                 -2.71075387   -3.69540264    2.38586899
 C                 -3.43820378   -2.38120205    0.85181735
 H                 -3.20837008   -3.13684291    0.09808840
 H                 -4.50255772   -2.46071307    1.09620386
 C                 -3.92375435   -0.85757116   -1.03709484
 H                 -3.66085702   -1.67971233   -1.70439398
 H                 -3.55917672    0.06381270   -1.49600099
 C                 -5.44602094   -0.76003177   -0.93566299
 H                 -5.76619794   -0.07573701   -0.13825860
 H                 -5.80565297   -0.33767442   -1.88674264
 C                 -7.44421153   -2.00661502   -0.68176726
 H                 -7.79403802   -1.38188133    0.15211071
 H                 -7.79234698   -3.03115808   -0.53367718
 H                 -7.86425846   -1.61385826   -1.61854071
 C                 -3.34285090    0.06278148    1.21437586
 H                 -2.62285000   -0.10513756    2.01808407
 H                 -4.34269755   -0.01891831    1.65638280
 C                 -3.13832615    1.45198192    0.66229020
 C                 -1.88379055    1.82681287    0.12602646
 C                 -4.16607734    2.40291411    0.73991944
 H                 -5.12699648    2.09787726    1.15196667
 C                 -3.99669397    3.73013122    0.32304128
 C                 -2.73958955    4.08768033   -0.19553245
 H                 -2.56764838    5.10958419   -0.52991976
 C                 -1.70358591    3.16069267   -0.29500044
 H                 -0.73673573    3.45525656   -0.68978711
 C                 -5.10918263    4.74832882    0.45357354
 H                 -4.95756279    5.39408653    1.32773424
 H                 -6.08354591    4.26432361    0.56918809
 H                 -5.15816562    5.40158529   -0.42401511
 Cu                 1.08773438    1.10547510    0.19991637
 Cl                 1.13734106    2.66747101    1.90775993
 O                  6.01942301    2.05029901    0.73472536
 O                  0.89936465   -0.91842935    0.00886938
 O                  1.25954475    2.29464644   -1.85774153
 N                  3.14626193    1.05245827   -0.22679038
 C                  0.44967727    2.24667270   -3.03860522
 H                  0.85948341    1.52813909   -3.75950225
 H                 -0.54428870    1.92469803   -2.72860152
 H                  0.38957539    3.23720738   -3.50596288
 C                  2.62483830    2.63462335   -2.11560435
 H                  2.99966606    2.04599528   -2.96206227
 H                  2.71062658    3.69539557   -2.38581928
 C                  3.43817442    2.38118390   -0.85182324
 H                  3.20837407    3.13680533   -0.09806518
 H                  4.50251778    2.46070831   -1.09625729
 C                  3.92378660    0.85752871    1.03704640
 H                  3.66087904    1.67964423    1.70437305
 H                  3.55924724   -0.06387754    1.49593869
 C                  5.44605412    0.76005372    0.93556645
 H                  5.76623689    0.07583091    0.13810038
 H                  5.80573563    0.33764314    1.88660300
 C                  7.44417883    2.00674795    0.68169817
 H                  7.79400690    1.38209650   -0.15224089
 H                  7.79226094    3.03131899    0.53367682
 H                  7.86427640    1.61393753    1.61842658
 C                  3.34280495   -0.06278060   -1.21441770
 H                  2.62275798    0.10514184   -2.01808581
 H                  4.34262556    0.01892954   -1.65648273
 C                  3.13832114   -1.45199239   -0.66233935
 C                  1.88380891   -1.82684319   -0.12597990
 C                  4.16607029   -2.40288703   -0.74001591
 H                  5.12697576   -2.09783549   -1.15209319
 C                  3.99673656   -3.73012197   -0.32310142
 C                  2.73970072   -4.08767779    0.19557641
 H                  2.56781111   -5.10956338    0.53003862
 C                  1.70366427   -3.16069759    0.29508797
 H                  0.73686040   -3.45527164    0.68998221
 C                  5.10922869   -4.74826563   -0.45399688
 H                  4.96046951   -5.39018443   -1.33148432
 H                  6.08422230   -4.26423171   -0.56412907
 H                  5.15476144   -5.40526545    0.42095312
118
Complex 1a [Cu2(L1)(OAc)(AcOH)](Cat) B3LYP/DGDZVP PCM(MeCN)
 Cu                 0.33153557    1.33843895    0.02370334
 N                 -0.61239700    3.13408797   -0.51110594
 O                  0.72625419    1.92499444   -2.80086266
 O                 -1.40323118    0.32686088    0.32306000
 O                 -0.77091789    6.27743481    0.20324008
 C                 -2.93418667    2.01611393   -0.47675954
 C                 -2.67139433    0.77572296    0.15034575
 C                 -1.86582775    2.76965976   -1.24476334
 H                 -1.54850027    2.13873890   -2.07761098
 H                 -2.31577082    3.67095891   -1.67852653
 C                 -4.25711210    2.47534403   -0.54049440
 H                 -4.45205675    3.43367456   -1.01971673
 C                  0.48159578    3.32583266   -2.81872716
 H                 -0.41435132    3.54003438   -3.41943907
 H                  1.31961575    3.85866646   -3.29343997
 C                 -0.87506545    3.90159338    0.74522683
 H                  0.08838203    4.07629008    1.23049274
 H                 -1.44892300    3.24738198    1.40405107
 C                 -5.33713896    1.73685295   -0.03891858
 C                  0.33566144    3.88207821   -1.40494595
 H                  0.01067445    4.92319145   -1.50281862
 H                  1.30511346    3.87866825   -0.90212361
 C                 -1.62999265    5.22995144    0.65276972
 H                 -2.51174652    5.15785960    0.00083649
 H                 -1.99657684    5.46418627    1.66422962
 C                 -1.43280103    7.54022101    0.16661298
 H                 -0.70270651    8.27730242   -0.17491876
 H                 -1.79613104    7.82667677    1.16382318
 H                 -2.28387016    7.52555227   -0.52878998
 C                  0.83340436    1.37123508   -4.11224289
 H                  0.93578299    0.29173818   -3.99378978
 H                  1.70641959    1.77938223   -4.64090881
 H                 -0.06874594    1.58301970   -4.70438539
 Cu                -0.76086027   -1.64222556   -0.07503036
 N                 -2.78704862   -2.34642422    0.33207381
 O                 -0.50150687   -3.01576142    1.96118746
 O                 -4.90074992   -4.44730555   -0.84199655
 C                 -3.74996000   -0.01583184    0.60904798
 C                 -3.49817956   -1.37632295    1.22375772
 H                 -2.88325254   -1.26362581    2.11887717
 H                 -4.45469377   -1.80363408    1.55349317
 C                 -5.05606334    0.47822368    0.50873563
 H                 -5.87726939   -0.13671104    0.87376160
 C                 -1.75708787   -3.61702176    2.26715959
 H                 -2.24726714   -3.06694270    3.08195521
 H                 -1.61052921   -4.65042803    2.61408218
 C                 -3.44060030   -2.50629518   -0.99927297
 H                 -2.79919989   -3.16220958   -1.59289429
 H                 -3.43295303   -1.52636276   -1.48213533
 C                 -2.61427729   -3.66371061    1.00826938
 H                 -3.58587639   -4.09857296    1.27438684
 H                 -2.14280832   -4.32908204    0.28152876
 C                 -4.87467074   -3.03643628   -1.05577595
 H                 -5.52810141   -2.53353337   -0.32891681
 H                 -5.27106756   -2.80767382   -2.05750030
 C                 -6.21872487   -4.98253547   -0.93136816
 H                 -6.14295907   -6.05887270   -0.76085155
 H                 -6.65436131   -4.80447931   -1.92507539
 H                 -6.88129458   -4.54287025   -0.17217226
 C                  0.36447228   -2.91802288    3.09223436
 H                  1.27874147   -2.42998731    2.75205632
 H                  0.60443552   -3.91542093    3.48492200
 H                 -0.09514820   -2.31638589    3.88658669
 C                 -6.74977731    2.27925044   -0.08413164
 H                 -7.48634039    1.47145581   -0.13549138
 H                 -6.97747709    2.87112228    0.81141916
 H                 -6.90114275    2.93092496   -0.95039994
 O                 -0.13226129   -3.14716514   -1.24817045
 O                 -0.29588327   -1.73195300   -2.99668327
 C                 -0.01248432   -2.84590248   -2.49960421
 C                  0.52371340   -3.96925203   -3.38467422
 H                  0.48655983   -3.69158297   -4.43995063
 H                  1.56138873   -4.18720421   -3.10971458
 H                 -0.05209601   -4.88618230   -3.22547718
 C                  3.00926698    0.58062436   -0.00417809
 C                  4.44975321    0.54487536   -0.00877585
 C                  2.28534888   -0.66778498    0.16711115
 C                  5.05216656   -0.70576682    0.04377244
 C                  4.34588680   -1.94567590    0.13267212
 O                  0.98139734   -0.56022437    0.35040505
 C                  2.95928568   -1.90585275    0.19091234
 C                  5.26814835    1.84677471   -0.10805111
 C                  5.14270674   -3.26091265    0.17708719
 C                  4.95940528    2.56779904   -1.44495057
 C                  4.91389993    2.77750862    1.07953879
 C                  6.09093830   -3.25638977    1.40306372
 C                  5.98463691   -3.40236272   -1.11658996
 H                  6.13385320   -0.75368355    0.00858816
 H                  2.35486765   -2.80168788    0.27456295
 H                  3.90185100    2.82651536   -1.52186732
 H                  5.54925987    3.48966045   -1.51831454
 H                  5.22259202    1.93203334   -2.29860429
 H                  3.84966424    3.02058273    1.09238324
 H                  5.48097103    3.71342356    1.00541606
 H                  5.17278514    2.30400077    2.03402506
 H                  5.52317932   -3.16477778    2.33593332
 H                  6.81003520   -2.43233401    1.36483043
 H                  6.66100518   -4.19206401    1.44342877
 H                  5.34012834   -3.42675946   -2.00244538
 H                  6.69270618   -2.57683078   -1.23868452
 H                  6.56174428   -4.33425109   -1.09134878
 O                  2.31056678    1.66985548   -0.16157468
 C                  4.22672241   -4.49587497    0.28731150
 H                  3.62560364   -4.47844895    1.20285956
 H                  3.54571128   -4.57703067   -0.56673165
 H                  4.83687195   -5.40531244    0.31064389
 C                  6.78855473    1.58824606   -0.05838940
 H                  7.09326880    1.09091572    0.86921692
 H                  7.13468428    0.98221278   -0.90292999
 H                  7.31795884    2.54622338   -0.10606589
 H                 -1.09361675    0.29720847    2.07872755
 O                 -1.03416563    0.30461963    3.07599707
 O                  0.60199100    1.79469383    2.64765702
 C                 -0.05989573    1.14684026    3.45292233
 C                  0.12573739    1.19581389    4.94752634
 H                  0.81794066    1.99473675    5.21189594
 H                 -0.83591095    1.34864031    5.44427322
 H                  0.52714764    0.23807364    5.29360530
83
Complex 1b [Cu2(L1)(OH)(OAc)2] B3LYP/DGDZVP PCM(MeCN)
 Cu                -1.58603947   -0.96727601    0.17323448
 N                 -2.88788195    0.65228973    0.42628073
 O                 -2.57149680   -1.45416916    2.23125066
 O                 -0.05185166    0.27266852   -0.20782836
 O                 -5.54298563    2.00776104   -0.66248432
 C                 -0.97474879    2.35272982    0.55797138
 C                  0.04678348    1.60384436   -0.06431523
 O                 -0.14539425   -2.26152780    0.33392325
 C                 -2.14872833    1.67618372    1.23462924
 H                 -1.78336473    1.15685407    2.12487236
 H                 -2.85301484    2.44081526    1.58388114
 C                 -0.84445488    3.74749216    0.63060131
 H                 -1.63816940    4.32059004    1.10793768
 C                 -3.64905564   -0.55700948    2.50137864
 H                 -3.34537750    0.17263574    3.26321797
 H                 -4.51499139   -1.10613400    2.89537732
 C                 -3.28993487    1.13476488   -0.92898892
 H                 -3.76022755    0.29089007   -1.43910615
 H                 -2.37099985    1.37243520   -1.47011848
 C                  0.27229808    4.42557788    0.12517924
 C                 -4.05392983    0.11231155    1.19178076
 H                 -4.77685318    0.90633923    1.40775114
 H                 -4.53763338   -0.61973210    0.54270096
 C                 -4.20584164    2.35421540   -1.01700828
 H                 -3.84761915    3.17983337   -0.38621192
 H                 -4.17717399    2.70827782   -2.05929397
 C                 -6.43823410    3.11101351   -0.78635936
 H                 -7.43150398    2.75307681   -0.50665519
 H                 -6.46655117    3.48509280   -1.81966792
 H                 -6.15054509    3.93614924   -0.11962907
 C                 -2.02546526   -2.08460086    3.39340558
 H                 -1.18791137   -2.69346301    3.05161858
 H                 -2.77806846   -2.72107990    3.87539702
 H                 -1.66817409   -1.33552503    4.11153139
 H                 -0.34334807   -2.87875881   -0.40883845
 Cu                 1.41913211   -1.07598173   -0.00025122
 N                  2.87441002    0.36947979   -0.57004448
 O                  2.02702209   -1.74988315   -2.24394622
 O                  5.80412222    1.43567338    0.01880151
 C                  1.17994808    2.26670578   -0.59011581
 C                  2.20335066    1.46036586   -1.35309395
 H                  1.69887115    0.97255809   -2.18991586
 H                  2.96436364    2.12626348   -1.77729402
 C                  1.27708466    3.65643162   -0.48302015
 H                  2.14961100    4.15715144   -0.90094808
 C                  3.19290587   -1.03426981   -2.65069031
 H                  2.92619540   -0.29574832   -3.41840304
 H                  3.92545521   -1.72063854   -3.09846417
 C                  3.52915543    0.86871782    0.67812216
 H                  3.96133088    0.00248889    1.18134397
 H                  2.73763908    1.25584070    1.32393694
 C                  3.83859850   -0.38243195   -1.43201153
 H                  4.64029115    0.27957288   -1.77677006
 H                  4.28217387   -1.15212517   -0.79893059
 C                  4.59271773    1.95973956    0.55872227
 H                  4.24504082    2.80846344   -0.04636237
 H                  4.77368584    2.34282904    1.57523089
 C                  6.83239897    2.42126829   -0.05520409
 H                  7.71742448    1.93366119   -0.46983528
 H                  7.07259766    2.82007580    0.94062946
 H                  6.53986111    3.25531858   -0.70866690
 C                  1.31982952   -2.34759222   -3.33518586
 H                  0.43811464   -2.83430459   -2.91631874
 H                  1.94999732   -3.08992919   -3.84240385
 H                  1.00974840   -1.58435497   -4.06164006
 C                  0.40273363    5.92999878    0.24086415
 H                  1.14217249    6.21053574    1.00108614
 H                  0.72714644    6.37851655   -0.70440403
 H                 -0.54862843    6.39105588    0.52198563
 O                  2.75949199   -2.34387470    0.73758008
 O                  2.11967505   -1.55118070    2.74726079
 C                  2.75926035   -2.35429978    2.03606252
 C                  3.61406348   -3.44850312    2.66549837
 H                  3.72669818   -3.28462879    3.73888219
 H                  3.13403492   -4.41970501    2.50295790
 H                  4.59859629   -3.48859571    2.19068156
 O                 -2.93309337   -2.05367176   -0.87034673
 O                 -1.51897668   -3.64799876   -1.64319771
 C                 -2.65246794   -3.11663370   -1.54922077
 C                 -3.84162996   -3.74001191   -2.27377734
 H                 -3.52859272   -4.59379758   -2.87721591
 H                 -4.58533572   -4.06867398   -1.54044946
 H                 -4.32427611   -2.99446302   -2.91309248
118
Complex from Scheme 4 [Cu2(L1)(OAc)2](CatH) B3LYP/DGDZVP PCM(MeCN)
 Cu                 0.43396425   -1.57732659    0.18031738
 N                  2.08734256   -2.87076853   -0.02749631
 O                  0.20752466   -2.75241847   -2.07469031
 O                  1.66274521    0.04020190    0.13586981
 O                  3.61989957   -5.31579227    1.30314110
 C                  3.74631687   -0.97747785   -0.48456803
 C                  2.99731526    0.12306254   -0.01423428
 O                 -0.92629254   -0.13832981   -0.12156316
 C                  3.06381942   -2.23480431   -0.97012704
 H                  2.49997073   -1.99241952   -1.87300731
 H                  3.82419227   -2.97255561   -1.25378375
 C                  5.13907695   -0.86341406   -0.59316166
 H                  5.70450471   -1.72011819   -0.95754104
 C                  0.98688933   -3.94632432   -2.02364017
 H                  1.79659937   -3.89150651   -2.76334449
 H                  0.37020672   -4.81966909   -2.27666183
 C                  2.63826917   -3.08860944    1.34447053
 H                  1.83885028   -3.52916401    1.94372009
 H                  2.85088463   -2.10245221    1.76457023
 C                  5.82483983    0.31323266   -0.26591464
 C                  1.54110767   -4.13388505   -0.61424995
 H                  2.31832646   -4.90459814   -0.64573389
 H                  0.75303902   -4.47986086    0.05562378
 C                  3.90514202   -3.93122836    1.49203088
 H                  4.69445730   -3.60833253    0.79929297
 H                  4.28421672   -3.76549371    2.51258483
 C                  4.77381650   -6.13496156    1.48214848
 H                  4.46196177   -7.16969454    1.32422053
 H                  5.18066698   -6.03097135    2.49799194
 H                  5.56049970   -5.88010757    0.75819990
 C                 -0.15764092   -2.38551655   -3.40910440
 H                 -0.74533608   -1.47185164   -3.33692626
 H                 -0.76392619   -3.17286138   -3.87534933
 H                  0.73814822   -2.21096153   -4.02036094
 Cu                 0.34391512    1.48491293   -0.17179832
 N                  1.77910245    3.00546934    0.18725395
 O                 -0.00845347    2.30968214    2.24644358
 O                  2.79921045    5.84976005   -0.79643681
 C                  3.67264304    1.31281905    0.34313734
 C                  2.89937185    2.42834907    0.99934769
 H                  2.44439456    2.03189114    1.90783228
 H                  3.58225828    3.23131024    1.30117768
 C                  5.06197841    1.39140496    0.20475264
 H                  5.56652862    2.31186942    0.49551115
 C                  0.60405114    3.59688092    2.34639947
 H                  1.45143138    3.55237792    3.04228046
 H                 -0.10907690    4.33019834    2.74718712
 C                  2.22476233    3.51048893   -1.14829551
 H                  1.33817260    3.88676344   -1.66100140
 H                  2.58814448    2.64787322   -1.71160891
 C                  1.04890802    4.05956708    0.96183690
 H                  1.68310068    4.94394997    1.08181920
 H                  0.18336618    4.34260048    0.36082057
 C                  3.31421256    4.58209459   -1.19737698
 H                  4.18501421    4.31544208   -0.58314140
 H                  3.66118801    4.63449312   -2.24108397
 C                  3.77564670    6.88543454   -0.89254170
 H                  3.29381223    7.81265299   -0.57494652
 H                  4.13287403    6.99896000   -1.92577842
 H                  4.63698024    6.68378827   -0.24034299
 C                 -0.14121092    1.64940643    3.50803489
 H                 -0.61805222    0.68688124    3.31730540
 H                 -0.76274194    2.23619058    4.19575402
 H                  0.84259119    1.48233184    3.96622893
 C                  7.32581495    0.42536516   -0.43019308
 H                  7.58929680    0.90247018   -1.38254499
 H                  7.77164879    1.02852010    0.36738608
 H                  7.80342684   -0.55898405   -0.41585482
 O                 -0.92645462    2.73037690   -1.00787495
 O                 -0.24628661    1.72115732   -2.89853599
 C                 -0.98404855    2.52404894   -2.29177381
 C                 -2.02712845    3.35506194   -3.02450100
 H                 -1.99677357    3.15676202   -4.09720589
 H                 -3.02423366    3.12096380   -2.63881200
 H                 -1.85074654    4.42003309   -2.84382677
 O                 -0.44717523   -2.58671184    1.63599479
 O                 -1.84498596   -3.72928941    0.28760974
 C                 -1.39404030   -3.44037012    1.41878829
 C                 -1.96492395   -4.10001248    2.66683740
 H                 -2.59184938   -3.37505250    3.19716108
 H                 -2.57508872   -4.96531353    2.40242837
 H                 -1.16291838   -4.39958486    3.34663291
 C                 -3.14009851   -0.88462822   -0.70456153
 C                 -4.54295512   -0.71322547   -0.62799036
 C                 -2.26754644   -0.05618507    0.04958689
 C                 -5.02736633    0.26864556    0.24833402
 C                 -4.19469738    1.07897341    1.04497705
 C                 -2.81619033    0.89633455    0.93349983
 C                 -5.51035561   -1.55656892   -1.49283631
 C                 -4.83052436    2.12971010    1.97820021
 C                 -5.21920655   -1.31355695   -2.99562766
 C                 -5.36212100   -3.06361531   -1.16649597
 C                 -5.75557666    1.42559349    3.00224861
 C                 -5.66730275    3.13214459    1.14510008
 H                 -6.09800292    0.41180223    0.32038512
 H                 -2.11773468    1.51437482    1.48393853
 H                 -4.19770467   -1.59416997   -3.25806552
 H                 -5.90812989   -1.90350396   -3.61276277
 H                 -5.36323343   -0.25698963   -3.25140704
 H                 -4.35081406   -3.42014803   -1.36385103
 H                 -6.06155277   -3.64803829   -1.77709951
 H                 -5.59652286   -3.25700202   -0.11301624
 H                 -5.19152009    0.71027651    3.61175417
 H                 -6.56846510    0.87983106    2.51279727
 H                 -6.20884931    2.16182446    3.67699126
 H                 -5.03841945    3.65316953    0.41424125
 H                 -6.47544627    2.63619128    0.59854870
 H                 -6.12180902    3.88550205    1.79987373
 C                 -3.77593753    2.93175932    2.76532490
 H                 -3.17147988    2.28489753    3.40902134
 H                 -3.09931731    3.48095298    2.10227187
 H                 -4.27582259    3.66423376    3.40906850
 C                 -6.98946471   -1.18345359   -1.24936660
 H                 -7.29691605   -1.36104518   -0.21282389
 H                 -7.20195239   -0.13757930   -1.49638738
 H                 -7.62497404   -1.80560011   -1.88925454
 O                 -2.60352491   -1.82133030   -1.55870299
 H                 -2.02848650   -2.43235027   -1.03746363
118
Complex from Scheme 4 [Cu2(L1)(OAc)(AcOH)](3,5-DTBQ) B3LYP/DGDZVP PCM(MeCN)
 Cu                 0.44283997    1.50577704    0.47866125
 N                 -0.41055515    3.13231941   -0.53969165
 O                  1.51743212    1.71813898   -2.24822635
 O                 -1.40711000    0.39286711    0.47984503
 O                 -0.65644445    6.35771264   -0.18405383
 C                 -2.71996859    2.00954257   -0.73633191
 C                 -2.61195245    0.85091481    0.07204304
 C                 -1.50963916    2.61738366   -1.41660652
 H                 -1.05278734    1.84716918   -2.04341865
 H                 -1.85346653    3.41601904   -2.08738753
 C                 -3.99360826    2.49992157   -1.05495392
 H                 -4.06801747    3.39354331   -1.67352614
 C                  1.11864879    3.03855754   -2.58941744
 H                  0.33986645    3.00622259   -3.36523099
 H                  1.96704666    3.59886072   -3.01250460
 C                 -0.90358233    4.04506203    0.53569658
 H                 -0.04891151    4.29876051    1.16930994
 H                 -1.59440993    3.46458568    1.15039206
 C                 -5.17247061    1.86701079   -0.63621047
 C                  0.64126453    3.80853376   -1.36263286
 H                  0.27537092    4.77748751   -1.72434406
 H                  1.48586254    4.00504464   -0.69685134
 C                 -1.61001754    5.34285572    0.13250312
 H                 -2.29472017    5.19207353   -0.71392323
 H                 -2.22112998    5.66891389    0.98830073
 C                 -1.27689414    7.59668480   -0.51903536
 H                 -0.47826142    8.30931479   -0.73710422
 H                 -1.88189650    7.97726252    0.31642303
 H                 -1.92152270    7.49542107   -1.40374530
 C                  1.99646076    0.99006277   -3.37564740
 H                  2.26447419   -0.00833623   -3.02513042
 H                  2.88348747    1.47319701   -3.80939202
 H                  1.22355207    0.90301755   -4.15215834
 Cu                -0.84782511   -1.52447718   -0.07345340
 N                 -2.95587958   -2.23010653    0.40136008
 O                 -0.63234387   -3.04684130    2.02838821
 O                 -5.07642401   -4.37963063   -0.67089732
 C                 -3.78842455    0.14960381    0.43385982
 C                 -3.68243925   -1.17038621    1.16697809
 H                 -3.14344235   -1.02932941    2.10506026
 H                 -4.68932907   -1.51963113    1.43638849
 C                 -5.03916592    0.67171220    0.08385058
 H                 -5.93558779    0.12735288    0.37790139
 C                 -1.95706400   -3.38992985    2.42504243
 H                 -2.32980552   -2.66000476    3.15659242
 H                 -1.96244212   -4.37442544    2.91725004
 C                 -3.55927500   -2.49163191   -0.93488551
 H                 -2.91151185   -3.20859994   -1.44503728
 H                 -3.50516301   -1.55974562   -1.50160079
 C                 -2.85079010   -3.48189151    1.19553838
 H                 -3.84203369   -3.82395645    1.52404154
 H                 -2.44937163   -4.25182106    0.53174882
 C                 -5.00265666   -2.99522132   -1.01290265
 H                 -5.67861249   -2.41387884   -0.36991203
 H                 -5.34541984   -2.85414806   -2.05028814
 C                 -6.40125339   -4.89239481   -0.77941778
 H                 -6.36248291   -5.95062685   -0.51058806
 H                 -6.78380690   -4.79534762   -1.80583194
 H                 -7.08922737   -4.37242373   -0.09723278
 C                  0.25652043   -2.92023169    3.13700291
 H                  1.23326391   -2.64587796    2.73652935
 H                  0.33970072   -3.87047004    3.68320187
 H                 -0.08436691   -2.13774038    3.82763432
 C                 -6.53314622    2.44825832   -0.95712324
 H                 -7.30405942    1.67172233   -0.98068792
 H                 -6.83888388    3.18749359   -0.20570525
 H                 -6.53409445    2.95493163   -1.92768123
 O                 -0.21538267   -2.92287630   -1.36500834
 O                 -0.82852562   -1.59583099   -3.08722679
 C                 -0.34019613   -2.65137869   -2.62163806
 C                  0.16096273   -3.74528654   -3.56548963
 H                  0.00526629   -3.46982642   -4.61056562
 H                  1.22792756   -3.92332173   -3.39485287
 H                 -0.35941184   -4.68592858   -3.35722476
 C                  3.07827984    0.43540127    0.37805487
 C                  4.50604891    0.32587185    0.10474441
 C                  2.25361644   -0.81263243    0.39472096
 C                  5.01041977   -0.94470775   -0.03955303
 C                  4.23654436   -2.16953873    0.03694089
 O                  0.99718521   -0.66417565    0.56238872
 C                  2.88528953   -2.08659943    0.27587521
 C                  5.39145864    1.58294601    0.04028874
 C                  4.96669038   -3.50397942   -0.16916077
 C                  4.86466595    2.54419050   -1.05360040
 C                  5.38225397    2.30003547    1.41583186
 C                  6.08402089   -3.65211920    0.89611175
 C                  5.59981339   -3.52965091   -1.58453473
 H                  6.07339660   -1.05468049   -0.21422636
 H                  2.24371047   -2.95895275    0.31584154
 H                  3.82671453    2.82773819   -0.87451399
 H                  5.47654589    3.45374855   -1.07454968
 H                  4.92450152    2.07590337   -2.04267955
 H                  4.37892739    2.63145135    1.68954231
 H                  6.03816673    3.17786682    1.38036483
 H                  5.75405194    1.63496697    2.20396801
 H                  5.66426798   -3.64580123    1.90803008
 H                  6.82862461   -2.85295766    0.83432056
 H                  6.60874332   -4.60334431    0.75235383
 H                  4.82966648   -3.43985660   -2.35847822
 H                  6.32260591   -2.72141611   -1.73179179
 H                  6.12718059   -4.47783983   -1.73859006
 O                  2.49394619    1.50980326    0.71079836
 C                  4.02078250   -4.71395765   -0.04330017
 H                  3.55247767   -4.76510087    0.94538397
 H                  3.22823217   -4.69393770   -0.79859380
 H                  4.58992502   -5.63838904   -0.18708296
 C                  6.85703842    1.24250414   -0.30079051
 H                  7.32721314    0.61560146    0.46486961
 H                  6.94868752    0.73355917   -1.26681165
 H                  7.43622180    2.16988711   -0.36290682
 H                 -1.32400541    0.37816911    2.12738687
 O                 -1.34121232    0.40242607    3.14156709
 O                  0.23375838    1.98766606    2.84402162
 C                 -0.47720520    1.31414472    3.59094350
 C                 -0.46391964    1.42899355    5.09368592
 H                  0.25385760    2.18644719    5.40707206
 H                 -1.46306415    1.69176974    5.45332538
 H                 -0.20037737    0.46303045    5.53455494
84
Complex from Scheme 4 [Cu2(L1)(OO)(OAc)(AcOH)] B3LYP/DGDZVP PCM(MeCN)
 Cu                -1.75558781   -0.85460989    0.17131875
 N                 -2.89788181    0.88788133    0.44944846
 O                 -3.02197699   -1.52169061    1.94943933
 O                  0.03064059    0.18402330   -0.07163266
 O                 -5.42212493    2.55129983   -0.57016156
 C                 -0.82401802    2.34321500    0.59225167
 C                  0.15177072    1.52264149   -0.03674347
 C                 -2.02288713    1.75566786    1.30288552
 H                 -1.68288563    1.13418189    2.13685690
 H                 -2.61798097    2.56902229    1.73721242
 C                 -0.66326113    3.73557693    0.60353453
 H                 -1.42347221    4.33975707    1.09727512
 C                 -3.82936084   -0.42485296    2.39008074
 H                 -3.31504183    0.11324194    3.19626933
 H                 -4.78165707   -0.79604694    2.79136404
 C                 -3.24890555    1.50093223   -0.86548431
 H                 -3.79680158    0.74624958   -1.43499721
 H                 -2.31234641    1.68796316   -1.39494247
 C                  0.43387216    4.37649761    0.01723683
 C                 -4.12191802    0.46735780    1.19186835
 H                 -4.69135475    1.33862977    1.53609442
 H                 -4.75090956   -0.07943956    0.48571160
 C                 -4.04858475    2.80391689   -0.86367497
 H                 -3.63785557    3.53279637   -0.15095163
 H                 -3.96047816    3.24817858   -1.86749446
 C                 -6.20685743    3.74127884   -0.59524299
 H                 -7.23668811    3.45401484   -0.37136364
 H                 -6.17233433    4.21972328   -1.58451192
 H                 -5.86179635    4.46371440    0.15811411
 C                 -2.61192461   -2.39615441    3.00895858
 H                 -1.95604188   -3.14438123    2.56356747
 H                 -3.48632482   -2.88264496    3.45795085
 H                 -2.06484377   -1.84150217    3.78104663
 Cu                 1.62021440   -1.16529703   -0.11093850
 N                  3.03562182    0.35410743   -0.55990659
 O                  2.52821721   -1.85465170   -2.27484010
 O                  5.90424113    1.51752181    0.31990051
 C                  1.26553233    2.16334438   -0.64387557
 C                  2.30108305    1.35925313   -1.39153448
 H                  1.80858227    0.79832205   -2.19030221
 H                  3.01480009    2.04070941   -1.87248452
 C                  1.38652729    3.55733350   -0.60026153
 H                  2.25217853    4.01893679   -1.07369390
 C                  3.61625488   -0.99948785   -2.61620065
 H                  3.30028145   -0.27769125   -3.38150997
 H                  4.44585458   -1.58384212   -3.03947966
 C                  3.57834779    0.91506402    0.71167874
 H                  4.00830628    0.08096862    1.27041320
 H                  2.72915558    1.28614816    1.28850418
 C                  4.11362729   -0.30961434   -1.35186002
 H                  4.88419347    0.41632690   -1.63603191
 H                  4.57459244   -1.04816222   -0.69261262
 C                  4.61192623    2.03999133    0.62824108
 H                  4.32829617    2.80320983   -0.10993104
 H                  4.64054442    2.53597708    1.61095064
 C                  6.90250506    2.53441232    0.28285861
 H                  7.85171797    2.04716536    0.04864798
 H                  6.98812980    3.04359417    1.25358279
 H                  6.68168940    3.28440222   -0.49005848
 C                  1.91763662   -2.48574468   -3.40095909
 H                  1.08283617   -3.07307482   -3.01619028
 H                  2.63123671   -3.14586837   -3.91161914
 H                  1.54371334   -1.73941028   -4.11481297
 C                  0.56679567    5.88491938    0.01961457
 H                  1.61630975    6.19438944    0.05635902
 H                  0.13001063    6.32807866   -0.88451511
 H                  0.05454975    6.32954956    0.87866877
 O                  2.92217311   -2.33244460    0.90097936
 O                  1.90954934   -1.58062667    2.77025136
 C                  2.73816287   -2.31097166    2.18138956
 C                  3.61625190   -3.27644444    2.97433279
 H                  3.58987165   -3.04495445    4.04110295
 H                  3.24927288   -4.29854240    2.82790591
 H                  4.64810180   -3.24626395    2.61293240
 O                 -0.78297373   -2.53296861    0.36019485
 O                  0.32437006   -2.57452490   -0.46560804
 C                 -3.27128019   -2.94846539   -1.54358254
 O                 -3.12900789   -1.73729292   -1.31041029
 O                 -2.51289452   -3.88370240   -0.99751380
 H                 -1.79878731   -3.43084583   -0.40719114
 C                 -4.32266571   -3.47644737   -2.48234214
 H                 -3.83528104   -3.93845534   -3.34643796
 H                 -4.91119749   -4.25140493   -1.98393377
 H                 -4.97198728   -2.66819950   -2.81709542
122
Complex from Scheme 4 [Cu2(L1)(OO)(OAc)(AcOH)].(CatH2) B3LYP/DGDZVP PCM(MeCN)
 Cu                 1.74416400   -1.76019900   -0.25687300
 N                  3.73488300   -2.28660300   -0.55386700
 O                  1.51989400   -3.09233100   -2.10247300
 O                  2.14886800    0.23715600    0.01771000
 O                  6.13674200   -4.14447200    0.42586000
 C                  4.46067200    0.13409600   -0.68055800
 C                  3.38496300    0.77858700   -0.01909200
 C                  4.27264100   -1.17600400   -1.40778600
 H                  3.56371500   -1.04256700   -2.23007300
 H                  5.22484000   -1.48308400   -1.85664400
 C                  5.73071100    0.72879700   -0.69333900
 H                  6.53720700    0.21421400   -1.21361000
 C                  2.80553800   -3.56028600   -2.52019200
 H                  3.19257300   -2.91866100   -3.32165300
 H                  2.72657800   -4.58064900   -2.91751700
 C                  4.44039900   -2.43610000    0.75602000
 H                  3.91148200   -3.21008100    1.31670400
 H                  4.31511800   -1.49811900    1.30026100
 C                  5.99718400    1.95381900   -0.07420400
 C                  3.71836600   -3.58056500   -1.30328300
 H                  4.72990700   -3.85407100   -1.62234000
 H                  3.37229100   -4.34572500   -0.60524700
 C                  5.93265100   -2.76691200    0.73443900
 H                  6.48079600   -2.13376400    0.02314700
 H                  6.33246400   -2.54777700    1.73661700
 C                  7.51788100   -4.49951600    0.42512600
 H                  7.57675100   -5.56491600    0.19180000
 H                  7.97529800   -4.31930200    1.40837200
 H                  8.07538100   -3.93228500   -0.33351600
 C                  0.58150900   -2.94465900   -3.17734500
 H                 -0.32638700   -2.52518500   -2.74459200
 H                  0.36921500   -3.92118500   -3.62876100
 H                  0.97404100   -2.26372700   -3.94233700
 Cu                 0.39776200    1.34790800    0.02613800
 N                  1.37535000    3.12482800    0.59074900
 O                 -0.43153300    1.80877200    2.32000600
 O                  1.60215100    6.25935500   -0.06887500
 C                  3.64592800    2.01631700    0.62494900
 C                  2.56089800    2.71132400    1.40733300
 H                  2.18488300    2.03227100    2.17613700
 H                  2.97975200    3.58406300    1.92305700
 C                  4.92711900    2.57598800    0.58137700
 H                  5.09721300    3.52560800    1.08710200
 C                 -0.04990700    3.13558200    2.67847300
 H                  0.74816600    3.10407900    3.43217000
 H                 -0.89909500    3.67366200    3.12296600
 C                  1.73827400    3.89753400   -0.63659900
 H                  0.80985700    4.09183200   -1.17643900
 H                  2.34755600    3.24229000   -1.26143800
 C                  0.38898100    3.88055000    1.42398100
 H                  0.80868200    4.84668600    1.72463800
 H                 -0.47545400    4.07238800    0.78536400
 C                  2.49213200    5.21732300   -0.46679900
 H                  3.31711700    5.12982400    0.25294100
 H                  2.93943400    5.46566700   -1.44174800
 C                  2.26095700    7.51911000    0.04222200
 H                  1.50715900    8.25260800    0.33684500
 H                  2.70365700    7.82166000   -0.91748800
 H                  3.05357600    7.49031100    0.80327700
 C                 -0.69112600    0.97110800    3.44827600
 H                 -0.94248300   -0.01559600    3.05932200
 H                 -1.53340100    1.35906500    4.03533400
 H                  0.19501400    0.89964100    4.09315800
 C                  7.38029000    2.56946300   -0.08492700
 H                  7.34076000    3.64015700   -0.31234000
 H                  7.87288000    2.46502500    0.88978900
 H                  8.02267100    2.09140100   -0.83034400
 O                 -1.08610800    2.32058100   -0.90589400
 O                 -0.00805600    1.61153800   -2.74899600
 C                 -0.95964400    2.20097000   -2.19284500
 C                 -2.06961500    2.84875900   -3.00994600
 H                 -1.86372000    2.76788700   -4.07889800
 H                 -3.02022800    2.35582900   -2.78510800
 H                 -2.17350300    3.90309900   -2.73523000
 O                 -0.14155000   -1.41630600   -0.50776300
 O                 -0.64656200   -0.30181400    0.20961000
 C                  0.28179400   -3.90861700    1.34710300
 O                  1.38801300   -3.39026800    1.10333000
 O                 -0.84834000   -3.46620900    0.83787000
 H                 -0.65118700   -2.62413200    0.25561400
 C                  0.13775700   -5.09302700    2.26343200
 H                 -0.40836800   -4.78625700    3.16091800
 H                 -0.44854000   -5.87431100    1.77290900
 H                  1.11748200   -5.47681400    2.54569200
 C                 -4.19480100   -0.56941000    0.56737700
 C                 -5.48568800   -0.61358100    1.15548200
 C                 -4.07325800   -0.41951700   -0.82923800
 C                 -6.59635700   -0.50682100    0.30448800
 C                 -6.49775400   -0.35847100   -1.09120200
 O                 -2.86469600   -0.40761400   -1.49048900
 C                 -5.21339500   -0.31518600   -1.63633400
 C                 -5.66779200   -0.78423700    2.68273800
 C                 -7.77175900   -0.24171400   -1.95098400
 C                 -5.04819500   -2.12665200    3.14881800
 C                 -5.00347300    0.39621900    3.43575200
 C                 -8.57819500    1.00877600   -1.52026800
 C                 -8.65198500   -1.50179000   -1.76021400
 H                 -7.58452900   -0.53902700    0.74550600
 H                 -5.04398600   -0.20251500   -2.70209900
 H                 -3.97953500   -2.17643500    2.93447700
 H                 -5.18900700   -2.24869600    4.22986000
 H                 -5.53933600   -2.97084500    2.65038900
 H                 -3.93409600    0.45609100    3.22934800
 H                 -5.13988700    0.27525600    4.51740300
 H                 -5.46499100    1.34735000    3.14491200
 H                 -7.98464900    1.92090300   -1.65061600
 H                 -8.88318500    0.95436800   -0.47043800
 H                 -9.48643400    1.10534200   -2.12726700
 H                 -8.11491800   -2.40545900   -2.07041100
 H                 -8.95573300   -1.63382300   -0.71702200
 H                 -9.56394600   -1.42555200   -2.36464300
 H                 -2.09694000   -0.22084200   -0.90120900
 C                 -7.45288300   -0.10879800   -3.45412900
 H                 -6.86359600    0.78899600   -3.67061000
 H                 -6.90341700   -0.97726200   -3.83375600
 H                 -8.38608200   -0.03467800   -4.02334500
 C                 -7.15566700   -0.80535500    3.09638500
 H                 -7.67224500    0.12560700    2.83863300
 H                 -7.70202400   -1.63904800    2.64204700
 H                 -7.22251100   -0.92570500    4.18338200
 O                 -3.09088300   -0.69320000    1.38186200
 H                 -2.23201900   -0.56033600    0.90880800
118
Complex from eqs.(1) and (2) [Cu2(L2)2](Cat) B3LYP/DGDZVP PCM(MeCN)
 Cu                -1.55702146   -0.71937503   -0.85571467
 O                  0.97938490    0.29817015    3.60902779
 O                  2.89243597   -0.05375467   -2.03751001
 O                  4.64969883   -1.15180851    3.14040073
 N                  2.50102775    0.88050660    0.83778640
 C                  6.91415654    0.85864544   -1.26497886
 C                  5.88795480    1.39474807   -0.47531110
 C                  4.52895268    1.11899433   -0.69644361
 C                  4.15184644    0.24827679   -1.76065206
 C                  5.55951586   -0.98215541    4.22447150
 H                  6.15344821    2.06309760    0.34367546
 H                  5.89880753   -1.97791084    4.51938301
 H                  5.07183738   -0.49816332    5.08252915
 H                  6.42866684   -0.37899772    3.92569034
 C                 -0.05788980   -0.39685374    4.29710612
 H                  0.39045912   -0.84734281    5.18533297
 H                 -0.85965696    0.28950579    4.60499279
 H                 -0.49192876   -1.18860099    3.67041978
 C                  4.12893364    0.08991149    2.66670244
 H                  3.61211683    0.61141786    3.48190995
 H                  4.95103774    0.72614120    2.31079055
 C                  3.16180524   -0.26262567    1.53043047
 H                  3.71438648   -0.82796728    0.77712598
 H                  2.38032340   -0.90990385    1.93043935
 C                  0.50499939    0.94930893    2.43132543
 H                 -0.27129634    1.67935157    2.70410116
 H                  0.04484883    0.21873083    1.74976057
 C                  1.63796405    1.69881686    1.73981020
 H                  1.19188933    2.48029824    1.12097853
 H                  2.24545701    2.20354737    2.50334264
 C                  3.48742191    1.80108308    0.16184644
 H                  3.99201944    2.41602012    0.91792665
 H                  2.88346708    2.48454180   -0.44695149
 C                  6.53333493   -0.00139593   -2.31244326
 H                  7.29942980   -0.44458117   -2.94799521
 C                  5.19518584   -0.30602333   -2.54992867
 H                  4.91713144   -0.97591221   -3.36101260
 O                 -2.80017014   -0.44244031   -2.92859562
 O                  0.16966467   -1.59000281   -1.25428524
 O                 -3.91636857   -4.22624275    2.15805861
 N                 -2.70150845   -2.44714058   -0.90422599
 C                  0.93710487   -5.57935921   -0.17525744
 C                 -2.97659778   -2.80970507    0.51702888
 C                 -0.59686130   -3.85743355   -1.02944844
 C                  1.67996411   -3.26648345   -0.43770487
 C                 -3.96339422   -2.09481196   -1.62475196
 C                  0.41214937   -2.86859995   -0.90759864
 C                 -1.92437611   -3.49712078   -1.64858207
 C                 -2.44749780    0.11375174   -4.19797027
 Cu                 1.38652710    0.14629774   -0.81999408
 H                 -3.39008178   -1.92254089    1.00265132
 H                 -2.01893560   -3.03430482    0.99299116
 H                  2.46767664   -2.52134187   -0.37174115
 H                 -4.60705364   -2.97672671   -1.73400321
 H                 -4.48544299   -1.36438397   -1.00320208
 H                 -1.74615666   -3.09141548   -2.64685516
 H                 -2.54144364   -4.39531013   -1.76838358
 H                 -1.99827838   -0.64772982   -4.84852175
 H                 -3.32903652    0.53984340   -4.69375067
 H                 -1.71961004    0.90352339   -4.00582824
 C                 -4.78320954   -5.29319328    2.53951524
 H                 -4.71119638   -5.39240020    3.62482903
 H                 -5.82509759   -5.07754188    2.26435477
 H                 -4.48057431   -6.23919048    2.06917102
 C                 -3.91822687   -3.99794828    0.75192596
 H                 -3.57344275   -4.89906632    0.22476652
 H                 -4.93948988   -3.77708242    0.41185524
 C                 -3.74022409   -1.51094364   -3.01707222
 H                 -4.70573601   -1.14269243   -3.39111108
 H                 -3.38160308   -2.26899876   -3.72556073
 C                 -0.31816200   -5.17982780   -0.65561668
 H                 -1.10590955   -5.92560052   -0.75688174
 C                  1.93371677   -4.59310291   -0.08551050
 H                  2.92776441   -4.86358826    0.26744667
 C                 -2.44482007    1.70503610    0.05650359
 C                 -3.24996997    2.79507992    0.52043423
 C                 -1.15629900    1.99641850   -0.51160629
 C                 -2.71817063    4.08030236    0.40117108
 C                 -1.44572517    4.37986000   -0.15722736
 O                 -0.46015432    0.94989354   -0.97647375
 C                 -0.67247405    3.31322146   -0.60704329
 C                 -4.63990664    2.54280456    1.13904369
 C                 -0.98572733    5.84588447   -0.25781371
 C                 -5.55945072    1.85486090    0.09908383
 C                 -4.50309578    1.64106702    2.39212792
 C                 -0.95455917    6.48280681    1.15446413
 C                 -1.97066810    6.64097265   -1.15156931
 H                 -3.31606307    4.91240103    0.75332099
 H                  0.30033170    3.45799055   -1.06643560
 H                 -5.14061643    0.90335374   -0.23334758
 H                 -6.54723869    1.66404486    0.53622591
 H                 -5.69929168    2.49648765   -0.77887762
 H                 -4.04425156    0.68196051    2.14410091
 H                 -5.49136381    1.45060043    2.82869697
 H                 -3.88813886    2.13084901    3.15658893
 H                 -0.25528064    5.94996617    1.80887947
 H                 -1.93881285    6.46886293    1.63237051
 H                 -0.63034472    7.52849889    1.09233747
 H                 -2.00040217    6.22578055   -2.16533627
 H                 -2.98957856    6.62526936   -0.75210040
 H                 -1.65729872    7.68934554   -1.22362339
 O                 -2.80866105    0.43611402    0.13502585
 C                  0.42357930    5.97623061   -0.86896350
 H                  1.17896376    5.45531863   -0.27034731
 H                  0.46518722    5.58271785   -1.89036457
 H                  0.70864569    7.03310807   -0.91187336
 C                 -5.33491113    3.84737861    1.58135190
 H                 -4.76489598    4.38075800    2.35018282
 H                 -5.50464065    4.53183361    0.74283133
 H                 -6.31402324    3.60579950    2.00973559
 C                  1.20402954   -7.00861510    0.24847802
 H                  2.20522436   -7.33526447   -0.05203639
 H                  1.14185032   -7.12208557    1.33828627
 H                  0.47847484   -7.69880157   -0.19287672
 C                  8.37023214    1.18933262   -1.01076060
 H                  8.97316521    0.28290891   -0.87925001
 H                  8.81024471    1.74641309   -1.84733086
 H                  8.48863539    1.79984333   -0.11037751
127
Complex from eq.(9) [Cu2(L2)2(OAc)]+.(CatH2) B3LYP/DGDZVP PCM(MeCN)
 Cu                 0.17574000    0.98683800   -0.87332100
 Cu                -2.76987700    0.30209100   -1.06704200
 O                 -4.49621700    1.36040900   -1.26329900
 O                 -1.02851700   -0.51778700   -1.50472200
 C                 -5.09265500   -3.28704600   -0.40810600
 O                 -6.28903800   -2.86692700    0.24076100
 O                 -1.30504000    1.33479000    0.40221800
 C                 -1.86204400    3.06863300    3.57653700
 C                 -0.03625800    3.81048100   -0.25357200
 C                 -0.10709800    1.07492000   -4.17798000
 H                 -0.34032700    0.02282500   -4.02643900
 N                 -3.51800700   -1.26164800    0.05303100
 C                 -2.33357700   -1.98365700    0.63068700
 H                 -1.78768900   -1.23478200    1.20868200
 H                 -2.67570200   -2.74869400    1.33232700
 C                 -0.32328400   -4.64888700   -1.24700100
 O                 -3.53936200   -1.21118100    3.29986400
 C                 -3.75481700   -1.89594500    4.53203500
 C                 -1.82680900    2.05649300    2.61792900
 C                 -1.32301500    4.34209900    3.32027200
 C                 -1.39158100    5.44421800    4.35497900
 N                  1.09422400    2.85610800   -0.55780200
 O                  0.65193700    1.50580400   -3.03376700
 C                 -3.92734800    2.15715000   -2.09476000
 C                 -4.68474300    3.32215500   -2.66987700
 H                 -4.63130400    4.15865000   -1.96473700
 H                 -5.73670200    3.06390000   -2.80750300
 H                 -4.24330500    3.63912900   -3.61619600
 C                 -1.43256100   -2.62467600   -0.39767600
 C                 -1.18593100   -4.00436400   -0.34918700
 H                 -1.68068700   -4.59409200    0.42102400
 C                 -0.04377000   -6.13262000   -1.14736000
 H                 -0.78529800   -6.63935000   -0.52301500
 H                  0.94278900   -6.32011100   -0.70554800
 H                 -0.04949200   -6.60766000   -2.13411400
 C                  0.28822200   -3.86024300   -2.23669000
 H                  0.95411200   -4.32590000   -2.96100600
 C                  0.05179300   -2.48895400   -2.31496000
 H                  0.52245600   -1.89660000   -3.09367600
 C                 -0.80074000   -1.84800900   -1.39529700
 C                 -4.31996900   -2.07147800   -0.91848400
 H                 -3.62669400   -2.41849100   -1.68776700
 H                 -5.02878900   -1.38911600   -1.39551900
 C                 -7.08073200   -3.96651900    0.68834700
 H                 -7.38193100   -4.60560600   -0.15344400
 H                 -7.97233100   -3.54883000    1.16055100
 H                 -6.53635500   -4.57874400    1.42093400
 C                 -4.34757900   -0.58673000    1.11040700
 H                 -5.28848300   -0.30849000    0.63763700
 H                 -3.83834200    0.33758300    1.39230400
 C                 -4.64009700   -1.35394900    2.40096500
 H                 -5.54263300   -0.91277400    2.84996700
 H                 -4.85384400   -2.41292700    2.21878300
 C                 -1.27520900    2.29043200    1.33664600
 C                 -0.72772800    4.55051300    2.06670100
 H                 -0.27990400    5.51967300    1.85091500
 C                 -0.69295100    3.55825200    1.07922200
 C                  1.77038200    3.23759800   -1.83591700
 H                  2.71168100    2.68883200   -1.88127100
 H                  2.01664300    4.30462300   -1.83475400
 C                  0.94707300    2.90954700   -3.06755500
 H                  1.53954500    3.14500900   -3.96068400
 H                 -5.34149500   -3.90512100   -1.28413000
 H                 -4.48475100   -3.90901000    0.26462600
 H                  0.49321800    1.20277900   -5.08645300
 H                 -1.03791900    1.64455100   -4.25304300
 H                 -4.64707200   -1.51434100    5.04829200
 H                 -3.87402700   -2.97694900    4.37207400
 H                 -2.87613500   -1.72048700    5.15657000
 H                  0.33910700    4.83923900   -0.29855500
 H                 -0.76622000    3.69197200   -1.05875700
 H                  0.01221200    3.48001800   -3.11953400
 H                 -2.38222600    5.91627400    4.36795600
 H                 -1.20636100    5.05844900    5.36303600
 H                 -0.65777500    6.23035700    4.15340900
 H                 -2.30848800    2.86181000    4.54798600
 H                 -2.23534800    1.07452100    2.84209600
 C                  2.08461700    2.74689300    0.55965300
 H                  2.82156700    1.99737000    0.26437800
 H                  1.55185100    2.35650400    1.42797100
 C                  2.82144500    4.01300800    0.99481200
 H                  3.30257500    3.78959300    1.95972000
 H                  2.13214500    4.85088800    1.16501600
 O                  3.80965900    4.37488800    0.03346900
 C                  4.55215200    5.52675200    0.42943700
 H                  5.07828500    5.35290100    1.37872500
 H                  5.28462200    5.72354200   -0.35640900
 H                  3.89852200    6.40306800    0.54231200
 O                 -2.70783700    1.94170900   -2.39124300
 C                  3.03072300   -0.82088700   -0.34397700
 C                  4.32075600   -1.33193700   -0.59763200
 C                  2.45033600   -0.94947100    0.92471900
 C                  4.96630300   -1.96140900    0.48232400
 C                  4.40887000   -2.09665700    1.76492400
 O                  1.18556300   -0.41686200    1.06319000
 C                  3.12670700   -1.57465700    1.97066300
 C                  5.00651900   -1.22325000   -1.98236300
 C                  5.20198500   -2.80164700    2.88312500
 C                  4.19101300   -1.99549900   -3.05302100
 C                  5.18189300    0.26248100   -2.39478600
 C                  6.53954500   -2.05828700    3.12146700
 C                  5.49685000   -4.26366700    2.46568800
 H                  5.95683100   -2.36366400    0.31593400
 H                  2.63301500   -1.64388500    2.93551700
 H                  3.16557600   -1.63509000   -3.18384100
 H                  4.68351000   -1.91490700   -4.02798200
 H                  4.12321000   -3.05647800   -2.79165900
 H                  4.24061100    0.80488800   -2.52228000
 H                  5.71373400    0.32242500   -3.35031900
 H                  5.76789400    0.80388800   -1.64499400
 H                  6.36205600   -1.02020100    3.42439400
 H                  7.16620300   -2.04406700    2.22443300
 H                  7.10975400   -2.55107200    3.91755100
 H                  4.56662500   -4.81913900    2.30099700
 H                  6.08564600   -4.31453200    1.54449400
 H                  6.06342300   -4.77601400    3.25207200
 H                  0.88045100   -0.50902400    1.98132300
 C                  4.42855700   -2.83119200    4.21687500
 H                  4.21037200   -1.82313600    4.58636900
 H                  3.48307100   -3.37787200    4.13109000
 H                  5.03090100   -3.33676200    4.97907300
 C                  6.42098200   -1.84466000   -1.97756700
 H                  7.09023900   -1.34098700   -1.27276400
 H                  6.40208900   -2.91202400   -1.73644700
 H                  6.85882900   -1.74254900   -2.97584500
 O                  2.22479900   -0.14477200   -1.25468900
 H                  2.59378800   -0.14850000   -2.15008000
121
Complex from eq.(10) [Cu2(L2)2(Cl)]+.(CatH2) B3LYP/DGDZVP PCM(MeCN)
 Cu                 0.25331800    0.77392600   -1.07739000
 O                  4.91597900    2.57940800   -1.43829100
 O                 -1.01890100    2.14175500   -0.29936900
 O                  0.19072200    0.87511500   -3.39746800
 N                  1.76546200    2.14878900   -1.46370700
 C                 -0.98393200    0.97821900   -4.21731600
 H                 -1.26958200    2.02845400   -4.34893200
 H                 -1.78112600    0.44851500   -3.69641100
 H                 -0.80712700    0.52038400   -5.19752000
 C                  1.30037600    1.63766500   -3.88809500
 H                  0.95355000    2.62540400   -4.21265900
 H                  1.75027000    1.14040100   -4.75678800
 C                  2.34396800    1.73816200   -2.78396300
 H                  2.81929500    0.76876100   -2.63112900
 H                  3.12265800    2.44219400   -3.09418800
 C                  2.79044000    2.08500900   -0.37512700
 H                  3.16414200    1.05960700   -0.33812500
 H                  2.27090600    2.28387700    0.56409100
 C                  3.99106700    3.02892000   -0.45271700
 H                  3.68987300    4.06520400   -0.65750600
 H                  4.46723800    3.02096500    0.53968500
 C                  6.08360700    3.39819600   -1.49925000
 H                  5.83038100    4.43432200   -1.76321700
 H                  6.73052200    2.97784500   -2.27203500
 H                  6.61826500    3.39692900   -0.53915200
 C                  1.10452200    3.49960700   -1.56462100
 H                  0.32466200    3.40388900   -2.32202800
 H                  1.83378300    4.22716700   -1.93682200
 C                  0.48282800    3.99454100   -0.28380200
 C                 -0.60185900    3.28463500    0.28500500
 C                  0.91361500    5.18807300    0.31108800
 H                  1.74569300    5.72574700   -0.14091900
 C                  0.29841300    5.72135700    1.45187100
 C                 -0.78563800    5.00860600    1.99365400
 H                 -1.29739900    5.39755900    2.87240200
 C                 -1.22627500    3.81040100    1.43256700
 H                 -2.07855800    3.28682000    1.85178400
 C                  0.78015600    7.00959200    2.08345300
 H                 -0.04617100    7.71263200    2.23619600
 H                  1.53085100    7.50344100    1.45998900
 H                  1.23222900    6.82723200    3.06592800
 Cu                -2.60433000    0.94538400    0.09926300
 Cl                -4.23898100    2.55494300   -0.13205700
 O                 -6.81091500   -1.75277400    0.73421400
 O                 -1.44914800   -0.28161600   -1.04037500
 O                 -2.44353500    0.86298300    2.63968100
 N                 -3.84155100   -0.63432900    0.67094700
 C                 -1.46160400    1.08225500    3.65767700
 H                 -0.98397100    0.13735200    3.95016500
 H                 -0.72083200    1.77251700    3.25171200
 H                 -1.91783100    1.53798200    4.54519400
 C                 -3.49983400    0.01078800    3.09306000
 H                 -3.07860900   -0.92869700    3.47324300
 H                 -4.04056600    0.48691800    3.92193000
 C                 -4.48718400   -0.23036500    1.96165700
 H                 -5.05296400    0.67893600    1.75541300
 H                 -5.19240800   -1.00571300    2.27719400
 C                 -4.86710800   -0.83662100   -0.40465000
 H                 -5.43879000    0.09026200   -0.47221200
 H                 -4.32976800   -0.95566900   -1.34759200
 C                 -5.83010400   -2.01553500   -0.26557200
 H                 -5.30530400   -2.95496300   -0.04623600
 H                 -6.31843800   -2.14067400   -1.24436100
 C                 -7.75832100   -2.81330000    0.85542800
 H                 -7.26920100   -3.75373600    1.14514000
 H                 -8.46790000   -2.52252800    1.63285900
 H                 -8.29927500   -2.97073900   -0.08811900
 C                 -2.94495600   -1.82232700    0.87647400
 H                 -2.13452200   -1.49056700    1.52998700
 H                 -3.49925500   -2.59702000    1.41793500
 C                 -2.35563000   -2.40935800   -0.38188400
 C                 -1.59472800   -1.60223400   -1.26194100
 C                 -2.51135800   -3.76948400   -0.66499000
 H                 -3.09808600   -4.37951300    0.02033500
 C                 -1.93512700   -4.38155700   -1.79130100
 C                 -1.19565800   -3.56660100   -2.65886200
 H                 -0.74888900   -3.99482000   -3.55366700
 C                 -1.02571500   -2.20164900   -2.40535700
 H                 -0.48846900   -1.57967400   -3.11641900
 C                 -2.10611800   -5.86321400   -2.04298100
 H                 -1.50741400   -6.45554900   -1.34045000
 H                 -3.14920600   -6.17235600   -1.91750400
 H                 -1.79196900   -6.13328700   -3.05487200
 C                  2.28006600   -1.55892800   -0.00605100
 C                  3.34298800   -2.48703200   -0.05195800
 C                  1.86596500   -1.00777900    1.21024500
 C                  3.92612400   -2.82357000    1.18061500
 C                  3.52583000   -2.28313100    2.41682200
 O                  0.82897400   -0.09856000    1.15011000
 C                  2.47924100   -1.35694600    2.41405000
 C                  3.84688700   -3.12478300   -1.36872300
 C                  4.23411700   -2.72221400    3.71314500
 C                  2.74026500   -4.01528100   -1.98719100
 C                  4.27104600   -2.02931000   -2.37800100
 C                  5.74509800   -2.39580100    3.61620500
 C                  4.05042100   -4.24799500    3.90716500
 H                  4.73843400   -3.53774400    1.18094000
 H                  2.12212300   -0.89888000    3.33112300
 H                  1.85759000   -3.45061300   -2.29892700
 H                  3.12425900   -4.51811900   -2.88172000
 H                  2.41443300   -4.78521200   -1.27990600
 H                  3.43450900   -1.39286900   -2.66884600
 H                  4.66932900   -2.49721400   -3.28530700
 H                  5.05651200   -1.39340000   -1.95490200
 H                  5.90645600   -1.32013500    3.48363400
 H                  6.22449600   -2.91410200    2.78036900
 H                  6.25579500   -2.70453900    4.53542000
 H                  2.98899600   -4.50792700    3.98800300
 H                  4.47490600   -4.82008100    3.07663300
 H                  4.55055300   -4.57376600    4.82641200
 H                  0.68851900    0.30311400    2.02384100
 C                  3.66992600   -2.00974800    4.95862600
 H                  3.79095600   -0.92258700    4.89985100
 H                  2.60795900   -2.23044300    5.11255000
 H                  4.20709100   -2.35119400    5.84969400
 C                  5.07832600   -4.02866800   -1.13904300
 H                  5.91902300   -3.47621500   -0.70662100
 H                  4.85642500   -4.88422000   -0.49283200
 H                  5.40918200   -4.42815000   -2.10310400
 O                  1.61408900   -1.07771200   -1.15225500
 H                  1.04343100   -1.78112700   -1.52107000
