96
_1
 C                 -1.62951500   -3.71431900   -0.41868300
 H                 -0.99641700   -4.35312200   -1.04181500
 H                 -2.68743400   -3.62752700   -0.68703400
 C                 -1.22207300   -3.29957100    0.85680600
 H                 -2.00082400   -2.90140400    1.52159600
 C                  0.16551700   -3.10149100    1.20065800
 H                  0.39628600   -2.65232100    2.17254500
 H                  0.91479400   -3.81459200    0.83817300
 C                  2.56652100   -1.04165200    1.14163100
 C                  3.43046400   -2.14943900    1.01238300
 H                  3.60754400   -2.58993700    0.02671800
 C                  4.02617400   -2.71206900    2.14970000
 H                  4.69747600   -3.57178200    2.03888900
 C                  3.76003100   -2.18494500    3.42422900
 H                  4.22825800   -2.62721500    4.31143800
 C                  2.87899800   -1.10051200    3.55711800
 H                  2.64377700   -0.69383700    4.54730400
 C                  2.27995200   -0.53666200    2.42236600
 H                  1.56322500    0.27605100    2.53514000
 C                  2.84523100   -0.48463400   -1.69897200
 C                  2.37311100   -0.51792800   -3.02594600
 H                  1.30683000   -0.67815100   -3.21480800
 C                  3.26715900   -0.35310200   -4.09180600
 H                  2.89193300   -0.37765600   -5.12187500
 C                  4.63860500   -0.16759100   -3.84619400
 H                  5.33577800   -0.04258000   -4.68328400
 C                  5.11282300   -0.14493600   -2.52638800
 H                  6.18012900    0.00418200   -2.32495100
 C                  4.21982600   -0.29580100   -1.45473500
 H                  4.59681800   -0.24441200   -0.42937000
 C                 -1.10846300    0.13292700    2.32202600
 C                 -0.71116800    1.43377000    2.68244800
 H                 -0.71050100    2.22114600    1.92944600
 C                 -0.31003000    1.72628900    3.99392700
 H                  0.00538600    2.74489600    4.24733000
 C                 -0.31051400    0.72031600    4.97131900
 H                  0.01136900    0.94331900    5.99488800
 C                 -0.73941400   -0.57216100    4.63158300
 H                 -0.76325000   -1.36264900    5.39009900
 C                 -1.13808200   -0.86328100    3.32016600
 H                 -1.48841800   -1.87197600    3.09394800
 C                 -3.32229300   -0.66341500    0.62165900
 C                 -3.93328600   -1.17548700   -0.54175000
 H                 -3.32961100   -1.32865300   -1.44292100
 C                 -5.30522800   -1.45881400   -0.54379000
 H                 -5.77525400   -1.85136900   -1.45301900
 C                 -6.07574200   -1.23848800    0.60967300
 H                 -7.14864900   -1.46383400    0.60545800
 C                 -5.47022600   -0.72501300    1.76668900
 H                 -6.06733800   -0.54383100    2.66791300
 C                 -4.09835500   -0.43243700    1.77396900
 H                 -3.63857400   -0.01513000    2.67458100
 C                  2.47822100    2.10026000    0.18365000
 C                  3.28291600    2.56690800   -0.87429000
 H                  3.07011000    2.24213100   -1.89551200
 C                  4.34621300    3.44586200   -0.62879500
 H                  4.95769800    3.79360700   -1.47051600
 C                  4.64051300    3.89021400    0.67536200
 C                  3.81438700    3.43715600    1.72488000
 H                  4.00189600    3.78447400    2.74857500
 C                  2.74968900    2.55925600    1.48596000
 H                  2.10327900    2.24895700    2.30933400
 C                  5.81020000    4.80571100    0.94546900
 H                  6.70930300    4.22133700    1.22266700
 H                  6.07063500    5.40480600    0.05609300
 H                  5.60091400    5.49405900    1.78289100
 C                 -2.76116800    1.93982400   -0.54325500
 C                 -3.31768200    1.80690500   -1.82824500
 H                 -2.80211000    1.17111300   -2.55482700
 C                 -4.52783100    2.43919200   -2.14092900
 H                 -4.95335200    2.31881400   -3.14517300
 C                 -5.22048600    3.20879300   -1.18312200
 C                 -4.65627900    3.32464600    0.10408300
 H                 -5.17884100    3.90848800    0.87204800
 C                 -3.44123300    2.70332600    0.42232600
 H                 -3.01949700    2.79487200    1.42826400
 C                 -6.51457900    3.90423700   -1.53251600
 H                 -7.14875600    4.05318900   -0.64161800
 H                 -6.31919100    4.90433900   -1.96669000
 H                 -7.09126800    3.33324900   -2.28093000
 C                  0.03100000    2.22951400   -2.66523100
 H                 -0.78168000    2.88635300   -3.02381900
 H                  0.99182000    2.67453400   -2.97810300
 H                 -0.08943900    1.23760700   -3.12643000
 C                 -0.03280100    3.87081500   -0.11415400
 H                  0.08901700    3.92034400    0.98022100
 H                  0.79056000    4.44488100   -0.57348700
 H                 -0.98554400    4.36093200   -0.38356900
 N                  1.34096700    1.23564300   -0.06824600
 N                 -1.51644700    1.28629400   -0.22252600
 Si                -0.04227000    2.11771800   -0.79692200
 P                  1.62496800   -0.46157800   -0.32266100
 P                 -1.53562600   -0.24161100    0.56031600
 Cl                 1.26607500   -3.39600100   -1.71116600
 Cl                -1.14076800   -1.07684900   -2.71200900
 Ir                -0.24241200   -1.80992300   -0.47768900
111
_2Cl
 C                 -1.34743300    0.93430700   -3.52564400
 H                 -0.97266200    1.89456300   -3.89343800
 H                 -2.43297200    0.82783700   -3.42532500
 C                 -0.57112400   -0.24560600   -3.63273700
 H                 -1.12013900   -1.19458600   -3.56538100
 C                  0.84635600   -0.26521100   -3.50358900
 H                  1.35352400   -1.23155600   -3.42613000
 H                  1.44895500    0.55989600   -3.89580700
 C                  3.11222400   -0.47047300   -1.21944100
 C                  3.91694600    0.23290800   -2.14135900
 H                  3.84851200    1.32312200   -2.20714400
 C                  4.77798400   -0.46773600   -2.99609700
 H                  5.40023300    0.08578700   -3.70880700
 C                  4.84072000   -1.87035900   -2.94500000
 H                  5.51660900   -2.41506600   -3.61439400
 C                  4.02595900   -2.57093500   -2.04272200
 H                  4.05230100   -3.66571100   -2.00543700
 C                  3.16000600   -1.87496300   -1.18791500
 H                  2.50261600   -2.42550400   -0.51642100
 C                  2.71579500    1.98453500    0.26211100
 C                  1.97852600    3.14670500    0.55975200
 H                  0.91370700    3.19171600    0.32731300
 C                  2.60876000    4.25622600    1.13614900
 H                  2.02215300    5.15358300    1.36428100
 C                  3.98645900    4.22194700    1.40914400
 H                  4.47959100    5.09224600    1.85761200
 C                  4.72978700    3.07264300    1.10207100
 H                  5.80459000    3.03674600    1.31383900
 C                  4.09856200    1.95550700    0.53592800
 H                  4.68373100    1.05585700    0.32525600
 C                 -0.15933300   -2.74974900   -0.90518000
 C                  0.26742900   -3.43961500    0.24668300
 H                  0.03969200   -3.03509900    1.23287200
 C                  0.98958100   -4.63586600    0.13920400
 H                  1.31607500   -5.15167500    1.04905100
 C                  1.29517700   -5.16361900   -1.12401800
 H                  1.86710600   -6.09422200   -1.21007400
 C                  0.85953700   -4.49386000   -2.27710700
 H                  1.08475600   -4.89926900   -3.26957200
 C                  0.13822100   -3.29731700   -2.17049500
 H                 -0.19322400   -2.80997300   -3.08835000
 C                 -2.74443500   -1.40951100   -1.33240900
 C                 -3.67017000   -0.35696700   -1.17337400
 H                 -3.36330400    0.57907900   -0.70038600
 C                 -4.99350700   -0.51697600   -1.59842500
 H                 -5.70831400    0.30194800   -1.45972300
 C                 -5.40123000   -1.72201400   -2.19537500
 H                 -6.43750300   -1.84497700   -2.53040100
 C                 -4.48177300   -2.76885400   -2.35659400
 H                 -4.79629600   -3.71365900   -2.81411300
 C                 -3.15668300   -2.61944000   -1.91952600
 H                 -2.45669100   -3.45359800   -2.02159500
 C                  2.67814300   -0.72111500    2.06038100
 C                  3.20021200    0.25813800    2.92812200
 H                  2.77703300    1.26544600    2.92140200
 C                  4.24985400   -0.05131400    3.80266200
 H                  4.63838100    0.72904200    4.46834400
 C                  4.80980900   -1.34377300    3.84351700
 C                  4.26400200   -2.32297100    2.98802800
 H                  4.66162300   -3.34507000    3.01294800
 C                  3.21430100   -2.02038900    2.11153600
 H                  2.78717400   -2.80370700    1.48240700
 C                  5.96654800   -1.66582700    4.75828300
 H                  6.93168100   -1.50928700    4.23802000
 H                  5.96888000   -1.01895600    5.65233100
 H                  5.94192800   -2.71921700    5.08707000
 C                 -2.49968900   -1.39234100    1.59512700
 C                 -3.31837500   -0.46756300    2.25948200
 H                 -3.06343400    0.59719700    2.31697000
 C                 -4.50792900   -0.88646600    2.87163800
 H                 -5.10219400   -0.12586000    3.39299500
 C                 -4.93263900   -2.22646000    2.81013600
 C                 -4.10532300   -3.14438300    2.12642800
 H                 -4.40675900   -4.19748200    2.05897100
 C                 -2.90059000   -2.74240100    1.53784900
 H                 -2.27990200   -3.47848800    1.01966100
 C                 -6.22971900   -2.67728000    3.43843200
 H                 -6.93896100   -3.03977000    2.67009300
 H                 -6.06564600   -3.51568900    4.14074900
 H                 -6.71771200   -1.85668900    3.99043200
 C                 -0.31528200    1.44098600    2.69029500
 H                 -1.29001900    1.54693100    3.20256500
 H                  0.48370800    1.70433200    3.40670300
 H                 -0.29321100    2.17666600    1.87568400
 C                  0.07688400   -1.46151200    3.56399600
 H                  0.36904500   -2.48878600    3.29045300
 H                  0.80564000   -1.08223400    4.30030900
 H                 -0.91605200   -1.49559300    4.04564400
 N                  1.55291400   -0.42415200    1.19130700
 N                 -1.27249200   -0.93740300    0.97889300
 Si                -0.00834500   -0.30142300    2.09321200
 P                  1.84863100    0.45405700   -0.27031600
 P                 -1.04733100   -1.14588700   -0.69849400
 Cl                 1.08095500    2.75706800   -2.57853400
 Ir                -0.03858200    0.69068100   -1.66073800
 C                 -1.13136900    1.95600200   -0.63535900
 C                 -2.57275900    4.06626400   -0.13342500
 C                 -2.08035700    4.84212300    1.10154000
 H                 -2.31750200    4.27953500    2.02201300
 H                 -0.99598200    5.03681100    1.03447200
 H                 -2.60540300    5.81194500    1.13865100
 C                 -2.30216100    4.84263500   -1.43898700
 H                 -2.65296900    4.26647400   -2.31232400
 H                 -2.84225500    5.80364800   -1.40628900
 H                 -1.22344100    5.03793300   -1.55921000
 C                 -4.06019100    3.69317600    0.00779000
 H                 -4.39275100    3.08237400   -0.84948000
 H                 -4.22710000    3.15332100    0.95658700
 H                 -4.65514500    4.62233100    0.02460900
 N                 -1.80664300    2.83331900   -0.23861000
 Cl                -3.75355900    2.68178700    3.59343600
111
_3
 C                  1.12053300   -0.74208500    4.88697600
 C                  0.19706800   -0.31144600    4.00163300
 C                  0.09115500   -0.71326500    2.57513800
 H                  0.90083000   -1.41498000    2.31086100
 H                 -0.84391900   -1.28101900    2.42381800
 C                  2.00644600    0.92537500   -1.58359900
 C                  2.64912000    2.17868200   -1.50723100
 H                  2.96576300    2.56622700   -0.53256600
 C                  2.87364300    2.92108300   -2.67234100
 H                  3.38643100    3.88776600   -2.61056400
 C                  2.43821000    2.43400900   -3.91769700
 H                  2.60913700    3.02211600   -4.82675100
 C                  1.78376300    1.19610900   -3.99268400
 H                  1.43685100    0.81111000   -4.95838000
 C                  1.57595700    0.44110500   -2.82800400
 H                  1.08335100   -0.53256100   -2.88537300
 C                  3.36821600   -0.06036400    0.73950900
 C                  3.51541500   -0.29595900    2.11911100
 H                  2.64275900   -0.28843900    2.77032200
 C                  4.78534100   -0.52307400    2.66474400
 H                  4.88338900   -0.70424700    3.74167400
 C                  5.92273700   -0.51370400    1.84163200
 H                  6.91552400   -0.69554900    2.27017400
 C                  5.78299100   -0.26724200    0.46767000
 H                  6.66347300   -0.25932700   -0.18536500
 C                  4.51307100   -0.04016100   -0.08165300
 H                  4.41770600    0.12820600   -1.15754700
 C                 -2.15275100    0.90849200   -1.43558000
 C                 -1.72761200    0.48163600   -2.70242500
 H                 -1.18182400   -0.45993200   -2.79570000
 C                 -2.00581800    1.25304200   -3.84112800
 H                 -1.66156700    0.91315600   -4.82448400
 C                 -2.72611200    2.44979100   -3.71733100
 H                 -2.95294500    3.05004700   -4.60596300
 C                 -3.15240000    2.88174000   -2.44877400
 H                 -3.71271300    3.81829500   -2.34801100
 C                 -2.85630700    2.12438500   -1.30954400
 H                 -3.16277800    2.47405600   -0.31765800
 C                 -3.35666400   -0.16465600    0.93961700
 C                 -3.43848500   -0.44790000    2.31681400
 H                 -2.53804700   -0.44887600    2.93032100
 C                 -4.67725200   -0.71942400    2.91197800
 H                 -4.72328900   -0.93706900    3.98541600
 C                 -5.85160100   -0.70911000    2.14278800
 H                 -6.81934000   -0.92524300    2.61067900
 C                 -5.77918600   -0.42013500    0.77255700
 H                 -6.68758500   -0.41367900    0.15901600
 C                 -4.54042400   -0.14929000    0.17456100
 H                 -4.49987300    0.04870800   -0.89938200
 C                  2.66617500   -2.43268900   -0.72858600
 C                  3.28296800   -3.11860300    0.33553800
 H                  2.83903500   -3.05958100    1.33320900
 C                  4.46656200   -3.83261500    0.12994500
 H                  4.93908300   -4.34500100    0.97699500
 C                  5.07179300   -3.89062000   -1.14385100
 C                  4.43541400   -3.22020300   -2.20568100
 H                  4.87832700   -3.25370200   -3.20863600
 C                  3.24899700   -2.49879500   -2.00458100
 H                  2.78146600   -1.97367600   -2.84080800
 C                  6.37062900   -4.63358000   -1.34315100
 H                  6.64191000   -4.70256300   -2.40985500
 H                  7.19846300   -4.12267800   -0.81520400
 H                  6.31437100   -5.65802100   -0.93203300
 C                 -2.67965200   -2.46517100   -0.66733700
 C                 -3.25440600   -3.19922400    0.38809600
 H                 -2.78447200   -3.16577400    1.37483400
 C                 -4.43061900   -3.92757900    0.18988200
 H                 -4.86965500   -4.47860700    1.03065800
 C                 -5.07097000   -3.95094400   -1.06763300
 C                 -4.47706800   -3.23080200   -2.12158100
 H                 -4.94762100   -3.23677300   -3.11242900
 C                 -3.29767200   -2.49608900   -1.92816700
 H                 -2.86261600   -1.93488500   -2.75827300
 C                 -6.36153200   -4.71044800   -1.25814500
 H                 -6.66061000   -4.74713900   -2.31900300
 H                 -6.27594600   -5.74738200   -0.88521200
 H                 -7.18356300   -4.23379300   -0.69060500
 C                  0.03009000   -3.99837200    0.73803000
 H                 -0.84961800   -4.65544500    0.62751000
 H                  0.93282100   -4.62165200    0.61832800
 H                  0.02701600   -3.57307100    1.75520700
 C                 -0.03243600   -3.48353500   -2.27221100
 H                 -0.06161100   -2.74583400   -3.09347400
 H                  0.86700600   -4.10949000   -2.40311900
 H                 -0.91955500   -4.13368400   -2.36267100
 N                  1.46674800   -1.65041500   -0.48287700
 N                 -1.48548900   -1.67237800   -0.42802200
 Si                -0.00408200   -2.65879300   -0.58015900
 P                  1.68903500    0.00031100   -0.02661400
 P                 -1.72151900   -0.03927100    0.08063200
 Cl                 1.73680200    2.32217000    2.38649400
 Cl                -1.68258200    2.21150800    2.54783800
 Ir                 0.01016000    0.97403800    1.16993400
 H                  1.13230200   -0.38524900    5.92575100
 H                  1.89925900   -1.46548300    4.60359700
 H                 -0.55767000    0.41291600    4.34379100
 C                 -0.05900000    2.63102100    0.04587000
 C                 -0.10491900    5.07530900   -0.85637200
 C                  1.18152300    5.71759700   -0.29839200
 H                  2.07371700    5.25668100   -0.75279700
 H                  1.18347200    6.79579300   -0.53084100
 H                  1.23630400    5.58436600    0.79490000
 C                 -1.35906500    5.70542400   -0.21696600
 H                 -1.38905400    6.78250600   -0.45257100
 H                 -2.27359700    5.23183600   -0.60979300
 H                 -1.33949600    5.57699900    0.87830500
 C                 -0.15454800    5.17093600   -2.39205700
 H                  0.72571300    4.68185500   -2.83912600
 H                 -1.06181000    4.68220400   -2.78152900
 H                 -0.16382200    6.23227300   -2.69137800
 N                 -0.08675400    3.68214200   -0.47784200
105
_4
 C                  0.08828300   -0.81505200   -2.26818800
 H                  1.01427200   -1.24623400   -2.69171500
 H                 -0.74124100   -1.01728600   -2.96749300
 C                  0.62022700    2.30824800   -3.09613400
 H                 -0.27411700    2.44035200   -3.73118100
 H                  1.47282600    2.03199100   -3.74015000
 H                  0.84967000    3.27503100   -2.61569100
 C                 -3.47556900   -0.41897000   -0.88042900
 C                 -3.61588000   -0.32161900   -2.27979000
 H                 -2.82136700    0.15217800   -2.86635900
 C                 -4.76083900   -0.82093400   -2.91596400
 H                 -4.85956000   -0.73418800   -4.00483600
 C                 -5.78046300   -1.42817900   -2.16302000
 H                 -6.67585500   -1.81835200   -2.66106600
 C                 -5.64646200   -1.53018100   -0.76873500
 H                 -6.43770600   -2.00180400   -0.17346700
 C                 -4.50157700   -1.03058700   -0.13089300
 H                 -4.40233700   -1.12326100    0.95636800
 C                 -2.41030800    0.69656300    1.53300100
 C                 -3.51943100    1.56369600    1.64739400
 H                 -4.10394600    1.82387400    0.76111200
 C                 -3.88283400    2.08954300    2.89423700
 H                 -4.73928500    2.77043700    2.96807100
 C                 -3.15760000    1.74002900    4.04679200
 H                 -3.44730700    2.14759600    5.02273700
 C                 -2.06809600    0.86326700    3.94501700
 H                 -1.49503900    0.58436500    4.83614800
 C                 -1.69525700    0.34886100    2.69391300
 H                 -0.83512200   -0.31879900    2.61407700
 C                 -1.74000200    2.69138400   -0.86783600
 C                 -0.93279100    3.69979900   -0.30052400
 H                  0.07688400    3.44292900    0.03554100
 C                 -1.40477200    5.01278500   -0.17056100
 H                 -0.75169300    5.77551300    0.27244600
 C                 -2.70371800    5.36777100   -0.58573300
 C                 -3.50294800    4.35757200   -1.16075000
 H                 -4.51428700    4.60482300   -1.50856200
 C                 -3.03193600    3.04725600   -1.31061600
 H                 -3.66743600    2.28511000   -1.77035500
 C                 -3.23427400    6.76993000   -0.40040000
 H                 -3.87878700    7.07391000   -1.24439700
 H                 -2.41630200    7.50483500   -0.30620100
 H                 -3.84989300    6.84323900    0.51771400
 C                  3.27528300   -1.20942100    0.12577600
 C                  3.40677000   -2.30240000   -0.75049000
 H                  2.50147800   -2.73424900   -1.18577400
 C                  4.67407700   -2.82144300   -1.05536700
 H                  4.76401200   -3.67516800   -1.73783400
 C                  5.82301700   -2.25027900   -0.48482200
 H                  6.81441100   -2.65511800   -0.72116400
 C                  5.69944400   -1.15816500    0.39029300
 H                  6.59417400   -0.70403200    0.83283000
 C                  4.43330900   -0.63792600    0.69253700
 H                  4.34588000    0.22375400    1.36183100
 C                  1.72949200    0.20308400    2.06821600
 C                  2.24899600   -0.58512300    3.11738700
 H                  2.68148100   -1.56863500    2.90138000
 C                  2.23526600   -0.10821900    4.43699300
 H                  2.64363500   -0.72950000    5.24306700
 C                  1.71214100    1.16362700    4.72388200
 H                  1.70821700    1.53767000    5.75440200
 C                  1.18734600    1.94877900    3.68511300
 H                  0.75817100    2.93406300    3.90124200
 C                  1.18446300    1.46553600    2.37056800
 H                  0.73279600    2.05407000    1.56793500
 C                  2.86662100    1.67351800   -0.86710700
 C                  3.75281000    1.27924600   -1.89308200
 H                  3.49153500    0.40881900   -2.50480300
 C                  4.95053600    1.96589200   -2.11294100
 H                  5.62263800    1.63541700   -2.91526600
 C                  5.31669700    3.06813300   -1.31052200
 C                  4.42908300    3.45878800   -0.28981800
 H                  4.68448000    4.31539400    0.34683100
 C                  3.22161000    2.77700900   -0.06960300
 H                  2.55219700    3.09821800    0.73251800
 C                  6.62007700    3.79387300   -1.54788100
 H                  6.75211700    4.63357400   -0.84493400
 H                  6.67187200    4.19766300   -2.57648200
 H                  7.48322300    3.11179600   -1.43050600
 C                  0.17392300   -3.65042800   -1.19587400
 H                  0.82384100   -3.57647700   -2.08103200
 C                 -1.22282200   -3.31827000   -1.44388000
 H                 -1.45827200   -3.01679400   -2.47622300
 C                 -2.40614100   -3.97738100   -0.75661900
 H                 -2.58779000   -4.99892900   -1.15859400
 H                 -3.30429900   -3.38580100   -1.00703900
 C                 -2.25129900   -4.02266600    0.77530700
 H                 -3.24862400   -3.99167500    1.24939400
 H                 -1.79580100   -4.97837000    1.09072500
 C                 -1.41805200   -2.86812700    1.32444100
 H                 -1.97545500   -2.14294200    1.92651300
 C                 -0.03081700   -2.94065100    1.55721400
 H                  0.36574200   -2.29491300    2.35151200
 C                  0.84322800   -4.14057700    1.22927500
 H                  0.70759500   -4.92557400    2.00485700
 H                  1.89463700   -3.81201000    1.31122600
 C                  0.61169200   -4.71766900   -0.18526800
 H                  1.55026500   -5.18743300   -0.53134900
 H                 -0.13150100   -5.53699800   -0.15065300
 N                 -1.24248500    1.36615400   -0.99119700
 N                  1.65430800    0.94994100   -0.65523100
 Si                 0.29540400    0.96423600   -1.82516400
 P                 -1.86679900    0.01142900   -0.09313700
 P                  1.59722300   -0.46710200    0.35908000
 Ir                -0.31666000   -1.73101900   -0.33553600
106
_6+
 C                  0.15984100    1.68974800   -3.30523100
 H                  0.99559600    2.28538200   -3.71324400
 H                 -0.76308700    2.00517900   -3.82435600
 H                  0.35591300    0.62685000   -3.51454900
 C                 -0.15294400    3.92003200   -1.31255200
 H                 -0.32203100    4.27617200   -0.28365500
 H                 -0.98897200    4.27859800   -1.93780500
 H                  0.77771000    4.37812200   -1.69092200
 C                  3.27944900    0.04373400    0.91752300
 C                  3.93037000   -0.86052300    0.05455400
 H                  3.35122700   -1.40664700   -0.69661700
 C                  5.31842600   -1.03076300    0.12979200
 H                  5.81336300   -1.73609300   -0.54729700
 C                  6.07084300   -0.29341300    1.05741400
 H                  7.15735000   -0.42605100    1.11425800
 C                  5.42927100    0.62242600    1.90510600
 H                  6.01151200    1.21361400    2.62089400
 C                  4.03998300    0.79620900    1.83564400
 H                  3.55729900    1.53076900    2.48548300
 C                  0.98341000    1.23291900    2.25659000
 C                  1.27709200    0.71969400    3.53926200
 H                  1.91101700   -0.16240200    3.66018000
 C                  0.78456900    1.35514000    4.68720300
 H                  1.02202900    0.94332900    5.67436300
 C                 -0.00064700    2.51347800    4.57402200
 H                 -0.39036000    3.00417600    5.47276500
 C                 -0.27043700    3.04539600    3.30527000
 H                 -0.86650500    3.95929100    3.20444700
 C                  0.22056700    2.41051600    2.15667400
 H                  0.00632800    2.83171800    1.17565200
 C                  2.64277300    2.15414300   -0.92374000
 C                  3.40370400    1.67043500   -2.00203800
 H                  3.05340300    0.78162300   -2.53699500
 C                  4.59816500    2.30699000   -2.35922100
 H                  5.18579100    1.91579800   -3.19885200
 C                  5.06603100    3.43397200   -1.65017600
 C                  4.28705100    3.91150000   -0.57653600
 H                  4.62566800    4.78838400   -0.01148300
 C                  3.08865300    3.28184400   -0.21418500
 H                  2.49613000    3.65654100    0.62647400
 C                  6.37873600    4.08383100   -2.01509800
 H                  6.51526400    4.13114100   -3.10986600
 H                  7.22793700    3.50043500   -1.60915100
 H                  6.45434400    5.10625200   -1.60824500
 C                 -2.73914700   -1.12201700   -1.33146300
 C                 -2.39543600   -0.96277000   -2.68905800
 H                 -1.57682800   -0.29829300   -2.96629000
 C                 -3.09597100   -1.64926500   -3.68869900
 H                 -2.81373300   -1.50980800   -4.73837400
 C                 -4.14890300   -2.51186800   -3.34669000
 H                 -4.69590800   -3.05155400   -4.12820400
 C                 -4.50183600   -2.67528300   -1.99861600
 H                 -5.32860900   -3.33836700   -1.71998900
 C                 -3.80423500   -1.98456500   -0.99691000
 H                 -4.11251200   -2.11763800    0.04374800
 C                 -2.83964700    0.03435200    1.33980300
 C                 -4.21091000    0.29439700    1.12608900
 H                 -4.62940900    0.26438500    0.11698700
 C                 -5.04204900    0.62643100    2.20364900
 H                 -6.10435200    0.82620500    2.02345500
 C                 -4.51444100    0.72296000    3.50089400
 H                 -5.16665800    0.98832000    4.34097500
 C                 -3.14771700    0.48885700    3.71645400
 H                 -2.71974600    0.57791300    4.72103100
 C                 -2.31720600    0.14637500    2.64137900
 H                 -1.25296800   -0.01224700    2.80909300
 C                 -2.62635100    2.16790200   -0.78522900
 C                 -3.43018500    2.18532800   -1.93699700
 H                 -3.17489500    1.54665100   -2.78617200
 C                 -4.56135600    3.01435700   -1.99684000
 H                 -5.17742100    3.01410400   -2.90416500
 C                 -4.91841900    3.84254100   -0.91558900
 C                 -4.09832500    3.81838700    0.23354900
 H                 -4.35419300    4.44911300    1.09368600
 C                 -2.97260300    2.99364500    0.30119900
 H                 -2.36357700    2.96393100    1.20760200
 C                 -6.13583000    4.73323600   -0.97015100
 H                 -6.83017300    4.50633200   -0.13997400
 H                 -6.68487000    4.61594500   -1.91907800
 H                 -5.85296500    5.79750200   -0.86681200
 C                  0.08006900   -2.24320100    2.59974000
 H                 -0.03339600   -1.48758000    3.38212800
 C                  1.41051400   -2.43189800    2.10223600
 H                  2.17477100   -1.72508400    2.44410300
 C                  1.77853300   -3.29923700    1.05768100
 H                  2.77010400   -3.10691400    0.63478700
 C                  1.23135900   -4.70090800    0.82172400
 H                  2.07071700   -5.33015800    0.48094500
 H                  0.90783100   -5.12437000    1.78602800
 C                  0.10275200   -4.80571500   -0.20875800
 H                 -0.34692900   -5.81925900   -0.17696200
 H                  0.51803700   -4.68423800   -1.22302100
 C                 -1.00469700   -3.80261600   -0.04824100
 H                 -1.58803500   -3.60831800   -0.95783400
 C                 -1.51882800   -3.25413900    1.10496300
 H                 -2.45732500   -2.70306700    1.00491500
 C                 -0.99940800   -3.31411400    2.52837700
 H                 -0.63167900   -4.31000000    2.82166800
 H                 -1.81796100   -3.05011400    3.21393800
 N                  1.41386300    1.48555400   -0.54941900
 N                 -1.44848400    1.32203600   -0.70374300
 Si                -0.00982400    2.05149700   -1.47433400
 P                  1.47763000    0.34202800    0.72057000
 P                 -1.69398500   -0.26774600   -0.06998900
 I                  1.05113900   -1.88654700   -2.23104800
 Ir                 0.19886800   -1.54763400    0.44157600
173
_7a+
 C                 -3.07779300   -0.35020300   -2.43684100
 H                 -2.88349800    0.44579700   -3.17383000
 H                 -2.79190100   -1.31184700   -2.89656700
 C                 -6.26863600   -0.68153000   -2.83664600
 H                 -6.00431300   -1.46629800   -3.56791000
 H                 -6.51460500    0.24323800   -3.38720100
 H                 -7.16289900   -1.01223900   -2.28479500
 C                 -3.01634900    3.23646000   -1.10870900
 C                 -3.21780100    3.25438200   -2.50599200
 H                 -3.58421900    2.36037700   -3.01727600
 C                 -2.97746900    4.41971500   -3.24207500
 H                 -3.13840500    4.41767500   -4.32611200
 C                 -2.54200200    5.58722000   -2.59297500
 H                 -2.35487700    6.50080000   -3.16871700
 C                 -2.36027500    5.58006200   -1.20328400
 H                 -2.03495900    6.48910900   -0.68566000
 C                 -2.59475900    4.41223500   -0.46171300
 H                 -2.46126600    4.43595300    0.62170300
 C                 -3.58239200    2.13306600    1.52857900
 C                 -4.79339800    1.94792600    2.22324200
 H                 -5.67280700    1.55696100    1.70835300
 C                 -4.86900800    2.25492400    3.58890700
 H                 -5.81318400    2.10208000    4.12355900
 C                 -3.74254400    2.73907200    4.27117700
 H                 -3.80538200    2.97008600    5.34066300
 C                 -2.52952300    2.91166300    3.58474300
 H                 -1.64015100    3.27195100    4.11399100
 C                 -2.44601300    2.60852200    2.21968200
 H                 -1.48776500    2.70568200    1.70101400
 C                 -6.12804600    1.89689700   -0.64580000
 C                 -6.20335900    3.30314100   -0.71326600
 H                 -5.31297800    3.89175800   -0.93507600
 C                 -7.41811200    3.96508200   -0.48342500
 H                 -7.43793000    5.06099600   -0.53414400
 C                 -8.60497100    3.26463200   -0.19835200
 C                 -8.52278700    1.85836900   -0.13678100
 H                 -9.41974900    1.27180500    0.09901600
 C                 -7.31286900    1.18836400   -0.34408400
 H                 -7.28164000    0.10141900   -0.23459400
 C                 -9.91729400    3.97899900    0.01839600
 H                 -9.76733300    5.05633200    0.20253800
 H                -10.47073400    3.55417700    0.87522100
 H                -10.57399000    3.88048200   -0.86774900
 C                 -2.44110200   -3.39848500   -0.13508700
 C                 -2.80883500   -4.04818500   -1.32624100
 H                 -3.55284200   -3.58983000   -1.98524900
 C                 -2.21501700   -5.27276400   -1.66836700
 H                 -2.50584200   -5.77705000   -2.59708000
 C                 -1.25352000   -5.84909600   -0.82432500
 H                 -0.78851000   -6.80379600   -1.09469900
 C                 -0.88100000   -5.19738400    0.36323700
 H                 -0.12455500   -5.63985500    1.02075800
 C                 -1.46709700   -3.97334400    0.70651000
 H                 -1.16311900   -3.45693200    1.62335000
 C                 -3.41369000   -1.88965900    2.06117300
 C                 -3.15966400   -0.84138700    2.96045900
 H                 -2.72760400    0.09201000    2.60360000
 C                 -3.45319000   -0.99127900    4.32394700
 H                 -3.24424600   -0.16465800    5.01109100
 C                 -4.01024500   -2.18776100    4.79757100
 H                 -4.24164800   -2.30313300    5.86291100
 C                 -4.26606200   -3.24141100    3.90414400
 H                 -4.70155200   -4.17968300    4.26628900
 C                 -3.96641700   -3.09800100    2.54443800
 H                 -4.16774300   -3.92512600    1.85717700
 C                 -5.81683100   -2.34671000    0.04584100
 C                 -6.33035100   -3.50309300   -0.56600600
 H                 -5.83472700   -3.90306700   -1.45582500
 C                 -7.47165200   -4.13288600   -0.04646600
 H                 -7.85924600   -5.03243800   -0.54021500
 C                 -8.12734500   -3.63306500    1.09574000
 C                 -7.60329500   -2.47121700    1.70187400
 H                 -8.09241900   -2.05816900    2.59273200
 C                 -6.46803800   -1.83674800    1.18837600
 H                 -6.06566800   -0.94410000    1.67535700
 C                 -9.35445300   -4.30683400    1.66153100
 H                 -9.62088100   -5.21287900    1.09232000
 H                -10.22481200   -3.62433800    1.64559800
 H                 -9.19736800   -4.59761100    2.71686500
 C                  3.07930700    0.35068500   -2.43496400
 H                  2.88532300   -0.44497700   -3.17239700
 H                  2.79361800    1.31253900   -2.89435900
 C                  6.27044400    0.68199200   -2.83252700
 H                  6.00806700    1.46994100   -3.56106500
 H                  6.51410400   -0.24146100   -3.38632700
 H                  7.16558000    1.00845500   -2.27958200
 C                  2.44120100    3.39765200   -0.13131900
 C                  1.46729200    3.97216700    0.71063100
 H                  1.16351100    3.45545100    1.62736100
 C                  0.88104600    5.19628800    0.36786800
 H                  0.12466900    5.63847700    1.02566400
 C                  1.25332800    5.84845100   -0.81951400
 H                  0.78825100    6.80323700   -1.08946100
 C                  2.21464200    5.27242600   -1.66397100
 H                  2.50521300    5.77700300   -2.59260400
 C                  2.80853700    4.04774300   -1.32239000
 H                  3.55224600    3.58956800   -1.98185000
 C                  3.41290200    1.88732300    2.06432600
 C                  3.96579900    3.09512900    2.54878700
 H                  4.16804900    3.92262700    1.86224300
 C                  4.26416900    3.23768200    3.90886600
 H                  4.69975300    4.17554800    4.27192900
 C                  4.00698600    2.18366500    4.80147900
 H                  4.23739700    2.29837100    5.86710600
 C                  3.44987600    0.98769400    4.32666400
 H                  3.23990100    0.16078500    5.01314500
 C                  3.15760400    0.83868000    2.96280100
 H                  2.72549400   -0.09433600    2.60502400
 C                  5.81736500    2.34636000    0.04903100
 C                  6.46830600    1.83975700    1.19010800
 H                  6.06812100    0.94752300    1.67953000
 C                  7.60445600    2.47841400    1.70392600
 H                  8.09334700    2.06736600    2.59552900
 C                  8.12559900    3.63809700    1.09745900
 C                  7.46745700    4.13656400   -0.04731800
 H                  7.85353800    5.03685600   -0.54149600
 C                  6.32962000    3.50512800   -0.56504800
 H                  5.83194200    3.90264600   -1.45487000
 C                  9.35308600    4.32951200    1.64077400
 H                 10.18359700    4.29491000    0.91064700
 H                  9.70309300    3.86131400    2.57580000
 H                  9.15209500    5.39752100    1.84408800
 C                  3.01686900   -3.23682100   -1.10845000
 C                  2.59551800   -4.41302600   -0.46209400
 H                  2.46204200   -4.43735700    0.62130900
 C                  2.36125200   -5.58050100   -1.20429800
 H                  2.03606700   -6.48988000   -0.68717200
 C                  2.54301700   -5.58688900   -2.59398400
 H                  2.35606200   -6.50019600   -3.17021600
 C                  2.97828800   -4.41895700   -3.24245300
 H                  3.13925000   -4.41630400   -4.32648400
 C                  3.21835200   -3.25396800   -2.50574500
 H                  3.58460400   -2.35962400   -3.01654900
 C                  3.58169400   -2.13459400    1.52954800
 C                  2.44512200   -2.61075600    2.21984200
 H                  1.48716900   -2.70797100    1.70064300
 C                  2.52806200   -2.91457300    3.58478600
 H                  1.63855000   -3.27542600    4.11341500
 C                  3.74070000   -2.74196500    4.27189800
 H                  3.80309100   -2.97352500    5.34129100
 C                  4.86733500   -2.25708300    3.59043700
 H                  5.81119200   -2.10418900    4.12563800
 C                  4.79229100   -1.94938000    2.22489900
 H                  5.67177700   -1.55776300    1.71064900
 C                  6.12851300   -1.89745200   -0.64349600
 C                  6.20411700   -3.30365200   -0.71348300
 H                  5.31401300   -3.89193300   -0.93730000
 C                  7.41858900   -3.96578000   -0.48341700
 H                  7.43860300   -5.06161400   -0.53595600
 C                  8.60511700   -3.26558900   -0.19569800
 C                  8.52258700   -1.85958100   -0.13137200
 H                  9.41908600   -1.27332100    0.10688400
 C                  7.31269600   -1.18931900   -0.33886700
 H                  7.28092000   -0.10260200   -0.22700500
 C                  9.91727100   -3.98100700    0.01855700
 H                 10.48976500   -3.53323000    0.85058100
 H                 10.55679600   -3.91521300   -0.88318600
 H                  9.76471100   -5.05129700    0.23864200
 N                 -4.91016200    1.17237700   -0.84095700
 N                 -4.66974200   -1.68149300   -0.49499600
 N                  4.67030200    1.68088800   -0.49152100
 N                  4.91064900   -1.17289000   -0.83889500
 P                 -3.38042600    1.65437100   -0.22134300
 P                 -3.12163800   -1.74038700    0.25419100
 P                  3.12188900    1.73938000    0.25712000
 P                  3.38062000   -1.65512800   -0.22024600
 I                 -0.06407300    1.80395200   -1.81281800
 I                 -0.00041900   -0.00098900    1.50412700
 I                  0.06526400   -1.80352100   -1.81403400
 Ir                -1.89098600   -0.04657700   -0.68601800
 Ir                 1.89160600    0.04618300   -0.68487300
 Si                -4.79291600   -0.39461700   -1.72939500
 Si                 4.79397600    0.39457200   -1.72641500
173
_7b+
 C                  2.71004700    1.02597300    2.17656100
 H                  2.45078800    2.08563600    2.33587800
 H                  2.27924800    0.44352600    3.00896700
 C                  5.74498700    1.05064200    3.28084600
 H                  5.29140100    0.76005000    4.24543500
 H                  5.96432500    2.13228600    3.30802800
 H                  6.69281400    0.50085400    3.16739700
 C                  3.10868800    3.36524800   -0.83455700
 C                  3.08383200    4.13472700    0.34899000
 H                  3.35401300    3.67598400    1.30399000
 C                  2.73862500    5.49021000    0.30601000
 H                  2.72327500    6.07422800    1.23322800
 C                  2.41931500    6.09831200   -0.91922500
 H                  2.14691500    7.15937600   -0.95296300
 C                  2.46337800    5.34351800   -2.10032000
 H                  2.23125400    5.81268300   -3.06326900
 C                  2.80807000    3.98370200   -2.06200400
 H                  2.85086600    3.42058700   -2.99669700
 C                  4.10899300    1.03432600   -2.31043300
 C                  5.40476700    0.51835900   -2.50942600
 H                  6.12220000    0.49305900   -1.68796500
 C                  5.77789800    0.02566400   -3.76727800
 H                  6.78649700   -0.37848900   -3.90898400
 C                  4.86529900    0.03576300   -4.83260300
 H                  5.15939200   -0.35716500   -5.81247300
 C                  3.56738600    0.53346500   -4.63489200
 H                  2.84134600    0.52617600   -5.45558500
 C                  3.18679400    1.02729800   -3.38014200
 H                  2.15793000    1.36403900   -3.22335400
 C                  6.16635300    2.12215000    0.08249400
 C                  6.32094700    3.34184600   -0.60748500
 H                  5.44533700    3.91475600   -0.91417200
 C                  7.59832700    3.82845300   -0.92072000
 H                  7.68082900    4.77667100   -1.46665200
 C                  8.76845200    3.13985200   -0.55027400
 C                  8.60606900    1.92086600    0.13949000
 H                  9.49029800    1.34008600    0.43102500
 C                  7.33713800    1.41573400    0.43992800
 H                  7.25541000    0.43976100    0.92505200
 C                 10.14259500    3.68264700   -0.86109000
 H                 10.10248000    4.47366800   -1.62906300
 H                 10.81951800    2.88584300   -1.21845700
 H                 10.61052500    4.11934300    0.04258800
 C                  2.30230300   -2.79508900    1.73938700
 C                  2.41899500   -2.69575100    3.13710800
 H                  3.06371700   -1.92640400    3.57329700
 C                  1.70033100   -3.57158200    3.96451800
 H                  1.79571900   -3.49111500    5.05348700
 C                  0.86103900   -4.54495700    3.39994400
 H                  0.29710100   -5.22613000    4.04766100
 C                  0.74268800   -4.64424200    2.00339700
 H                  0.08566600   -5.40159700    1.56016100
 C                  1.45836900   -3.77184100    1.17398500
 H                  1.35012900   -3.83598100    0.08676100
 C                  3.68273100   -2.62872700   -0.72919800
 C                  3.58032600   -2.23942400   -2.07442700
 H                  3.14565400   -1.27522900   -2.33317200
 C                  4.03120900   -3.08945200   -3.09503800
 H                  3.93608300   -2.77153300   -4.13858900
 C                  4.59998900   -4.33094900   -2.77762900
 H                  4.95404200   -4.99424200   -3.57542200
 C                  4.71076100   -4.72584800   -1.43369800
 H                  5.15491900   -5.69439600   -1.17717500
 C                  4.25027900   -3.88505300   -0.41394800
 H                  4.33275500   -4.20628400    0.62857500
 C                  5.70601200   -1.87226700    1.61797000
 C                  6.03637400   -2.51651600    2.82272000
 H                  5.37462700   -2.40773800    3.68732900
 C                  7.20754600   -3.28347000    2.91852300
 H                  7.45015700   -3.77512800    3.86859300
 C                  8.07549200   -3.43458400    1.81936200
 C                  7.73353200   -2.78406700    0.61440200
 H                  8.39000200   -2.88294000   -0.25896800
 C                  6.56997500   -2.01546900    0.51240800
 H                  6.31049000   -1.52676400   -0.43064600
 C                  9.33475300   -4.26227900    1.91416800
 H                  9.45853100   -4.70234000    2.91763500
 H                 10.22975300   -3.65049800    1.69515300
 H                  9.32456700   -5.08666700    1.17693200
 C                 -2.71044800    1.02323100   -2.17709000
 H                 -2.45107100    2.08266900   -2.33770700
 H                 -2.27972200    0.43971000   -3.00876900
 C                 -5.74574600    1.04638000   -3.28080700
 H                 -5.29286200    0.75343600   -4.24501800
 H                 -5.96433100    2.12812100   -3.31017100
 H                 -6.69395600    0.49759800   -3.16568900
 C                 -2.30277200   -2.79746700   -1.73469100
 C                 -1.45939000   -3.77389800   -1.16790000
 H                 -1.35155800   -3.83688200   -0.08057500
 C                 -0.74373500   -4.64750100   -1.99607700
 H                 -0.08719600   -5.40463200   -1.55174500
 C                 -0.86152400   -4.54974800   -3.39277600
 H                 -0.29762200   -5.23187600   -4.03951800
 C                 -1.70019500   -3.57665100   -3.95874900
 H                 -1.79510700   -3.49731300   -5.04784300
 C                 -2.41881100   -2.69962200   -3.13257400
 H                 -3.06296100   -1.93044700   -3.56990000
 C                 -3.68318100   -2.62757900    0.73366700
 C                 -4.25136600   -3.88408600    0.42022700
 H                 -4.33438600   -4.20667000   -0.62183200
 C                 -4.71158800   -4.72350000    1.44123300
 H                 -5.15622500   -5.69218900    1.18609900
 C                 -4.60000100   -4.32700900    2.78463400
 H                 -4.95387700   -4.98922000    3.58340200
 C                 -4.03067500   -3.08531600    3.10024600
 H                 -3.93492900   -2.76615100    4.14335800
 C                 -3.58005000   -2.23667000    2.07836100
 H                 -3.14501100   -1.27227300    2.33570100
 C                 -5.70686000   -1.87364200   -1.61466400
 C                 -6.57014100   -2.01670800   -0.51176300
 H                 -6.31295200   -1.52799800    0.43186300
 C                 -7.73428200   -2.78931100   -0.61425500
 H                 -8.39023300   -2.88887600    0.25909100
 C                 -8.07348300   -3.44031100   -1.81657200
 C                 -7.20260600   -3.28921800   -2.91693600
 H                 -7.44328600   -3.78370900   -3.86633800
 C                 -6.03530500   -2.52137700   -2.82093400
 H                 -5.37131800   -2.41283500   -3.68391000
 C                 -9.33054300   -4.26780900   -1.93908700
 H                -10.03450500   -3.81426600   -2.66224500
 H                 -9.85176600   -4.36158100   -0.97185000
 H                 -9.10452200   -5.28460100   -2.30953600
 C                 -3.10857200    3.36629400    0.83144600
 C                 -2.80827000    3.98627400    2.05819200
 H                 -2.85142800    3.42436700    2.99359100
 C                 -2.46345700    5.34610900    2.09489000
 H                 -2.23158000    5.81646400    3.05731800
 C                 -2.41897800    6.09940800    0.91286100
 H                 -2.14649800    7.16048900    0.94533900
 C                 -2.73799400    5.48978700   -0.31170000
 H                 -2.72231100    6.07262800   -1.23965300
 C                 -3.08330300    4.13428500   -0.35306700
 H                 -3.35325300    3.67436500   -1.30756500
 C                 -4.10917100    1.03709800    2.30998000
 C                 -3.18725300    1.03157800    3.37994100
 H                 -2.15842700    1.36837200    3.22303100
 C                 -3.56808000    0.53919200    4.63518600
 H                 -2.84226700    0.53306900    5.45608800
 C                 -4.86594000    0.04144700    4.83315400
 H                 -5.16020900   -0.35033300    5.81343100
 C                 -5.77823000    0.02978500    3.76758300
 H                 -6.78675800   -0.37447200    3.90949300
 C                 -5.40485400    0.52099500    2.50922400
 H                 -6.12199500    0.49439900    1.68755200
 C                 -6.16642600    2.12265400   -0.08415500
 C                 -6.32059400    3.34369400    0.60377900
 H                 -5.44475200    3.91680800    0.90939900
 C                 -7.59765400    3.83109700    0.91647300
 H                 -7.67977300    4.78020400    1.46094000
 C                 -8.76814800    3.14209600    0.54739700
 C                 -8.60620200    1.92186900   -0.14001100
 H                 -9.49059500    1.34060800   -0.43004300
 C                 -7.33733500    1.41584100   -0.43987900
 H                 -7.25585800    0.43878000   -0.92289300
 C                -10.14156200    3.68802500    0.85590400
 H                -10.83266400    2.88652900    1.17274200
 H                -10.58943000    4.16346900   -0.03848400
 H                -10.10575200    4.45059700    1.65246800
 N                  4.88787100    1.56615100    0.40039200
 N                  4.52923000   -1.06261500    1.51981900
 N                 -4.52973900   -1.06437200   -1.51745600
 N                 -4.88803200    1.56595300   -0.40133500
 P                  3.53539900    1.57554400   -0.66242300
 P                  3.12611300   -1.56136400    0.65854500
 P                 -3.12663100   -1.56221500   -0.65556200
 P                 -3.53550700    1.57643400    0.66139800
 I                 -0.00007000    2.46011400   -0.00143600
 I                  0.34691600   -0.70123900   -1.84775300
 I                 -0.34721300   -0.69841600    1.84951700
 Ir                 1.86692400    0.33418600    0.33814400
 Ir                -1.86724000    0.33372000   -0.33781500
 Si                 4.51417100    0.67825200    1.92646900
 Si                -4.51455600    0.67598400   -1.92620000
104
_8+
 C                 -0.05630000   -0.76750000   -2.32180000
 H                  0.80440000   -0.97580000   -2.97950000
 H                 -0.96800000   -1.16680000   -2.80120000
 C                 -0.50060000    2.37050000   -3.09870000
 H                 -1.34270000    2.11520000   -3.76420000
 H                  0.41150000    2.49110000   -3.70930000
 H                 -0.72300000    3.33350000   -2.60870000
 C                 -3.29660000   -1.03200000    0.23510000
 C                 -3.67230000   -1.90100000   -0.80580000
 H                 -2.90640000   -2.30790000   -1.46700000
 C                 -5.01980000   -2.22380000   -1.01360000
 H                 -5.29580000   -2.90470000   -1.82680000
 C                 -6.01010000   -1.66890000   -0.18800000
 H                 -7.06510000   -1.91830000   -0.35020000
 C                 -5.64580000   -0.78500000    0.83950000
 H                 -6.41470000   -0.33420000    1.47730000
 C                 -4.29800000   -0.46260000    1.05000000
 H                 -4.03300000    0.24900000    1.83650000
 C                 -1.42860000    0.22870000    2.03300000
 C                 -0.80780000    1.47360000    2.23890000
 H                 -0.42080000    2.02440000    1.38010000
 C                 -0.65990000    1.98910000    3.53250000
 H                 -0.17000000    2.95850000    3.67550000
 C                 -1.11190000    1.25300000    4.63730000
 H                 -0.98970000    1.65060000    5.65110000
 C                 -1.71290000   -0.00170000    4.44210000
 H                 -2.06640000   -0.58260000    5.30150000
 C                 -1.87640000   -0.51210000    3.14630000
 H                 -2.37340000   -1.47790000    3.00700000
 C                 -2.80260000    1.73720000   -0.83400000
 C                 -3.70190000    1.43490000   -1.87700000
 H                 -3.45980000    0.61680000   -2.56390000
 C                 -4.89700000    2.14640000   -2.01720000
 H                 -5.58470000    1.88930000   -2.83260000
 C                 -5.24090000    3.17910000   -1.11780000
 C                 -4.33460000    3.47710000   -0.08250000
 H                 -4.57340000    4.27670000    0.62950000
 C                 -3.13050000    2.77010000    0.06100000
 H                 -2.45020000    3.01330000    0.88110000
 C                 -6.54150000    3.93040000   -1.27230000
 H                 -6.67060000    4.68810000   -0.48170000
 H                 -7.40520000    3.24090000   -1.23140000
 H                 -6.59050000    4.44440000   -2.25050000
 C                  3.41890000   -0.57360000   -0.93920000
 C                  3.56400000   -0.38380000   -2.32710000
 H                  2.80930000    0.18550000   -2.87940000
 C                  4.67590000   -0.91150000   -2.99870000
 H                  4.78340000   -0.75360000   -4.07800000
 C                  5.64900000   -1.63650000   -2.29140000
 H                  6.51680000   -2.05000000   -2.81760000
 C                  5.50990000   -1.82410000   -0.90660000
 H                  6.26990000   -2.38220000   -0.34770000
 C                  4.40140000   -1.29390000   -0.23080000
 H                  4.30230000   -1.44400000    0.84980000
 C                  2.45300000    0.44360000    1.55460000
 C                  3.57620000    1.29340000    1.67300000
 H                  4.09970000    1.64340000    0.78040000
 C                  4.03640000    1.68210000    2.93730000
 H                  4.90180000    2.35020000    3.01570000
 C                  3.40340000    1.20590000    4.09780000
 H                  3.77320000    1.50260000    5.08610000
 C                  2.30330000    0.34410000    3.98770000
 H                  1.80110000   -0.03360000    4.88450000
 C                  1.82580000   -0.02610000    2.72290000
 H                  0.94820000   -0.66800000    2.65010000
 C                  1.84070000    2.63420000   -0.80310000
 C                  3.15470000    2.92480000   -1.22530000
 H                  3.76840000    2.13350000   -1.66370000
 C                  3.67850000    4.21510000   -1.08390000
 H                  4.70660000    4.41190000   -1.41310000
 C                  2.91110000    5.26800000   -0.54240000
 C                  1.58950000    4.97710000   -0.15340000
 H                  0.95840000    5.77390000    0.25910000
 C                  1.06370000    3.68320000   -0.27370000
 H                  0.03210000    3.48700000    0.03460000
 C                  3.49860000    6.64920000   -0.37900000
 H                  2.72130000    7.39720000   -0.14910000
 H                  4.03040000    6.97050000   -1.29270000
 H                  4.23760000    6.66900000    0.44510000
 N                 -1.60070000    0.96930000   -0.69120000
 N                  1.27710000    1.32720000   -0.93170000
 Si                -0.23780000    1.01550000   -1.84260000
 P                 -1.56070000   -0.42900000    0.32250000
 P                  1.85800000   -0.07170000   -0.10500000
 Ir                 0.23150000   -1.74790000   -0.43500000
 C                  1.75710000   -3.47090000   -1.05130000
 C                  0.53560000   -3.52070000   -1.74750000
 C                 -0.76010000   -3.66880000   -1.15100000
 C                 -0.00540000   -3.07370000    1.68420000
 C                  1.32310000   -3.12900000    1.31400000
 H                  2.63880000   -3.16020000   -1.62170000
 C                  1.98890000   -4.07170000    0.32800000
 H                  0.57460000   -3.22710000   -2.80320000
 H                 -1.56520000   -3.53900000   -1.88240000
 C                 -1.09380000   -4.65560000   -0.02780000
 C                 -1.13150000   -4.03060000    1.37210000
 H                 -0.23000000   -2.35710000    2.48410000
 H                  2.00580000   -2.44330000    1.82740000
 H                  1.60910000   -5.10330000    0.40230000
 H                  3.06890000   -4.10480000    0.53480000
 H                 -2.08310000   -5.09790000   -0.23530000
 H                 -0.38170000   -5.49750000   -0.05260000
 H                 -1.14770000   -4.82200000    2.14970000
 H                 -2.08000000   -3.47700000    1.48990000
96
I
 C                 -2.07377800   -3.91315400    1.08458000
 C                 -0.73041500   -3.93069200    0.88336100
 C                  0.23277600   -2.86021500    1.21077100
 H                  0.02789000   -2.29547700    2.12951600
 H                  1.26956400   -3.22158900    1.21463500
 C                  2.62671900   -0.98305400    1.16198800
 C                  3.60245800   -1.99276300    1.03045900
 H                  3.86126900   -2.38120600    0.04115400
 C                  4.21629100   -2.52918500    2.17142900
 H                  4.97742500   -3.30990200    2.05891800
 C                  3.85144400   -2.07846100    3.45017500
 H                  4.33265900   -2.50101200    4.33989600
 C                  2.85226900   -1.10125900    3.58501400
 H                  2.53883800   -0.76087400    4.57858600
 C                  2.23667500   -0.56431900    2.44762000
 H                  1.42853100    0.15873600    2.55967700
 C                  2.83116300   -0.48757000   -1.71096600
 C                  2.34553400   -0.62119400   -3.02628900
 H                  1.28805000   -0.84729700   -3.19429600
 C                  3.21552200   -0.46553500   -4.11339800
 H                  2.82788700   -0.56932600   -5.13376300
 C                  4.57646200   -0.18844400   -3.90152000
 H                  5.25472600   -0.07329900   -4.75528300
 C                  5.06442200   -0.06014000   -2.59301500
 H                  6.12317500    0.16202900   -2.41596800
 C                  4.19611000   -0.20045400   -1.50027300
 H                  4.58531700   -0.06658400   -0.48764300
 C                 -1.23220500    0.14273100    2.27250700
 C                 -0.71546500    1.39121900    2.66429200
 H                 -0.54313100    2.16044000    1.91172000
 C                 -0.41365200    1.65284600    4.00880400
 H                 -0.00550400    2.63021000    4.29080200
 C                 -0.63044900    0.66733700    4.98354900
 H                 -0.38772100    0.86621900    6.03367200
 C                 -1.17612400   -0.57045600    4.60756900
 H                 -1.37000600   -1.34008500    5.36334900
 C                 -1.48009500   -0.82948500    3.26382300
 H                 -1.92584500   -1.79117500    2.99808100
 C                 -3.29967200   -0.69887200    0.46166200
 C                 -3.80423700   -1.53263500   -0.55477700
 H                 -3.12530100   -1.92459400   -1.31734800
 C                 -5.17374700   -1.82580100   -0.60645000
 H                 -5.55845300   -2.47517100   -1.40144800
 C                 -6.04938800   -1.28620800    0.34873700
 H                 -7.12088600   -1.51416000    0.30400100
 C                 -5.55026600   -0.45215500    1.36202300
 H                 -6.22894200   -0.02327100    2.10838500
 C                 -4.18076900   -0.16077400    1.42196300
 H                 -3.80095200    0.49518000    2.21066500
 C                  2.46786100    2.09113000    0.21059600
 C                  3.26084100    2.60494400   -0.83352700
 H                  3.03822000    2.32267400   -1.86550000
 C                  4.32569500    3.47384300   -0.56023500
 H                  4.92850600    3.85955600   -1.39145500
 C                  4.63436800    3.85616500    0.75992800
 C                  3.81965600    3.35455100    1.79677000
 H                  4.01950800    3.65312800    2.83336100
 C                  2.75198900    2.48906000    1.52983000
 H                  2.11803500    2.13774400    2.34569600
 C                  5.80713700    4.75716900    1.06253100
 H                  6.68825600    4.16170700    1.37164200
 H                  6.10298300    5.34970000    0.18020200
 H                  5.58066500    5.45101300    1.89116700
 C                 -2.75643900    1.98797200   -0.55115400
 C                 -3.45968200    1.68447200   -1.73253300
 H                 -3.03333600    0.93815400   -2.41171600
 C                 -4.68563800    2.30413400   -1.99902900
 H                 -5.22895300    2.05022100   -2.91815000
 C                 -5.24168000    3.24376900   -1.10339500
 C                 -4.52183700    3.54536900    0.06922300
 H                 -4.93142700    4.27130400    0.78252000
 C                 -3.29490300    2.92457800    0.34710200
 H                 -2.75429000    3.15364600    1.27088800
 C                 -6.57256300    3.89270900   -1.40076500
 H                 -6.85243400    4.62350200   -0.62361300
 H                 -6.55271300    4.41709100   -2.37427100
 H                 -7.37697700    3.13574600   -1.46325500
 C                  0.03669300    2.15142000   -2.72546600
 H                 -0.80486400    2.76586100   -3.09501200
 H                  0.97683000    2.61332100   -3.07424900
 H                 -0.06503700    1.13991300   -3.14680500
 C                  0.01884200    3.88385400   -0.21911600
 H                  0.09663400    3.94965000    0.87884200
 H                  0.88050900    4.41832500   -0.65466300
 H                 -0.90349500    4.40213800   -0.53578400
 N                  1.33262200    1.23210200   -0.07508500
 N                 -1.51096600    1.32456900   -0.26351700
 Si                -0.03033500    2.11493800   -0.85550700
 P                  1.65312500   -0.45842300   -0.29699500
 P                 -1.52204300   -0.22601100    0.48263300
 Cl                 1.18962400   -3.44820900   -1.69019000
 Cl                -1.17716900   -1.15571000   -2.76352800
 Ir                -0.14073800   -1.72928600   -0.53506600
 H                 -2.70921600   -4.73445500    0.73072400
 H                 -2.58719200   -3.09032700    1.59285300
 H                 -0.31437100   -4.78378200    0.32891000
96
II
 C                  0.49940200   -1.37989900   -4.69848400
 C                 -0.33313400   -1.41399200   -3.63881600
 C                 -0.24746500   -0.50495100   -2.46872700
 H                  0.58637700    0.20872000   -2.57221200
 H                 -1.17027500    0.08964000   -2.36599000
 C                  1.92298300   -0.91928200    1.76785400
 C                  2.40879400   -2.22883500    1.97457200
 H                  2.64383300   -2.86036000    1.11022100
 C                  2.57065400   -2.71579000    3.27806900
 H                  2.95141200   -3.73197300    3.43447700
 C                  2.24083900   -1.90895500    4.38033700
 H                  2.36347900   -2.29400900    5.39942200
 C                  1.74155300   -0.61456800    4.17433200
 H                  1.46525400    0.01300100    5.02839500
 C                  1.57953800   -0.12228900    2.87187400
 H                  1.17307500    0.87891600    2.71050600
 C                  3.29176000   -0.51672600   -0.74484000
 C                  3.39716900   -0.63064100   -2.14350000
 H                  2.49786700   -0.75036400   -2.74962000
 C                  4.65461800   -0.60570000   -2.75945900
 H                  4.72588700   -0.69617800   -3.84969800
 C                  5.81806200   -0.47319400   -1.98351000
 H                  6.80195100   -0.45192900   -2.46687400
 C                  5.71795200   -0.37380800   -0.58739700
 H                  6.62145500   -0.27158700    0.02501600
 C                  4.45962100   -0.39695900    0.03150300
 H                  4.38791500   -0.30278800    1.11912400
 C                 -1.60639600   -0.67600900    2.09370500
 C                 -1.60841800    0.36309900    3.03851400
 H                 -1.59230400    1.40107100    2.69862500
 C                 -1.60804300    0.06991600    4.40961800
 H                 -1.60759700    0.88693800    5.14033300
 C                 -1.58713000   -1.26400500    4.84142000
 H                 -1.57325800   -1.49399000    5.91307100
 C                 -1.56832000   -2.30592800    3.89898500
 H                 -1.54083300   -3.34924400    4.23408000
 C                 -1.58122700   -2.01796000    2.52826200
 H                 -1.57715300   -2.82654000    1.78714000
 C                 -3.39011900   -0.65983500   -0.17152000
 C                 -3.74132000   -0.94392200   -1.50538100
 H                 -2.96435600   -1.08597900   -2.25833000
 C                 -5.08813800   -1.04910300   -1.87245600
 H                 -5.35023300   -1.26876800   -2.91387100
 C                 -6.09775700   -0.87572300   -0.91143800
 H                 -7.15213500   -0.95643900   -1.20091300
 C                 -5.75275600   -0.60369800    0.42088800
 H                 -6.53463200   -0.46931300    1.17740600
 C                 -4.40359000   -0.49794400    0.79137200
 H                 -4.14305900   -0.27631800    1.83098700
 C                  2.63736300    2.16846400    0.12077900
 C                  3.24176900    2.56855000   -1.08690200
 H                  2.78435600    2.26923400   -2.03407700
 C                  4.42980000    3.30513700   -1.07826700
 H                  4.89087600    3.59244600   -2.03131300
 C                  5.05324000    3.67019800    0.13420300
 C                  4.43098700    3.28204200    1.33599800
 H                  4.88818000    3.55710100    2.29438600
 C                  3.23987600    2.54073200    1.33360600
 H                  2.78306800    2.24062800    2.27940900
 C                  6.35482300    4.43485800    0.12910800
 H                  6.64149100    4.75891600    1.14350900
 H                  7.17528900    3.80916900   -0.27125600
 H                  6.29199200    5.32974900   -0.51655400
 C                 -2.72863700    2.12481100   -0.14529900
 C                 -3.26100000    2.26663600   -1.44127600
 H                 -2.74301500    1.79679000   -2.28257500
 C                 -4.44252000    2.98308300   -1.65426000
 H                 -4.84316000    3.06757800   -2.67197000
 C                 -5.13170400    3.58954900   -0.58231800
 C                 -4.58237300    3.46046500    0.70734700
 H                 -5.09129700    3.92450800    1.56095900
 C                 -3.40037200    2.73729700    0.92583800
 H                 -3.00717000    2.63925900    1.94070100
 C                 -6.42590600    4.32921800   -0.81986600
 H                 -6.73991500    4.89816100    0.07118400
 H                 -6.33767700    5.03160100   -1.66838700
 H                 -7.23948800    3.62241600   -1.07275200
 C                 -0.04702600    3.25531300   -1.72855400
 H                 -0.94824000    3.88627000   -1.81645500
 H                  0.83589000    3.91344700   -1.80093200
 H                 -0.02976700    2.55053000   -2.57680700
 C                 -0.03165800    3.63473200    1.30695800
 H                  0.01481400    3.16427200    2.30451500
 H                  0.84217500    4.30076600    1.20113200
 H                 -0.94310600    4.25537100    1.25585100
 N                  1.43130800    1.35946700    0.08997900
 N                 -1.51654700    1.35406800    0.05720600
 Si                -0.04229900    2.35982300   -0.07574900
 P                  1.63643500   -0.35526500    0.04142700
 P                 -1.63189400   -0.35746400    0.28455600
 Cl                 1.61757300   -3.29787900   -1.41563300
 Cl                -1.71587400   -3.42554000   -0.97873600
 Ir                -0.05392500   -1.63220300   -0.69618900
 H                  0.36997600   -2.05738300   -5.55216400
 H                  1.33517500   -0.66805400   -4.75063500
 H                 -1.15378400   -2.14513500   -3.62302500
111
IIICl
 C                  2.92126500   -0.87169900   -4.43782500
 C                  1.77738800   -0.21332000   -4.15871100
 C                  0.77290100   -0.66090000   -3.17123100
 H                 -0.23492700   -0.69559800   -3.65403200
 H                  1.01610800   -1.66422500   -2.79388800
 C                  3.11385000   -0.66057800   -0.90846100
 C                  4.20167800   -0.06742100   -1.58096100
 H                  4.25377400    1.01876300   -1.69678700
 C                  5.23273300   -0.87151100   -2.08835500
 H                  6.08616700   -0.40073100   -2.58873900
 C                  5.16302800   -2.26724100   -1.97396300
 H                  5.97195600   -2.89204200   -2.36948700
 C                  4.03626500   -2.86323400   -1.38247000
 H                  3.95160100   -3.95416400   -1.32188700
 C                  3.01533500   -2.06387400   -0.85769100
 H                  2.14024500   -2.52816300   -0.40357900
 C                  2.66111700    1.92048700    0.32718500
 C                  2.00726000    3.16637400    0.34945700
 H                  1.01150000    3.26734100   -0.07769400
 C                  2.63753300    4.29095900    0.89773400
 H                  2.11187600    5.25266600    0.90308300
 C                  3.93358700    4.18781200    1.42640200
 H                  4.42680100    5.06881500    1.85301300
 C                  4.59617200    2.95192100    1.40205200
 H                  5.60752800    2.85734700    1.81335600
 C                  3.96631800    1.82227700    0.86217000
 H                  4.49248400    0.86500400    0.87198700
 C                 -0.54236200   -2.79865300   -0.92307500
 C                  0.05202900   -3.47151800    0.16169700
 H                  0.10232500   -2.98357500    1.13688400
 C                  0.58682500   -4.75625400   -0.00545800
 H                  1.04749200   -5.26590100    0.84822800
 C                  0.53620900   -5.37991600   -1.26181300
 H                  0.95773600   -6.38266500   -1.39543000
 C                 -0.06518100   -4.71958600   -2.34516800
 H                 -0.11848800   -5.20617300   -3.32559200
 C                 -0.60478500   -3.43624700   -2.17940900
 H                 -1.08503900   -2.93964200   -3.02777500
 C                 -2.81522300   -1.07810200   -1.47433000
 C                 -3.38936000    0.13521900   -1.90628600
 H                 -2.82034900    1.06742500   -1.85950700
 C                 -4.70707500    0.16410400   -2.38254000
 H                 -5.14129400    1.11425200   -2.71339600
 C                 -5.46591600   -1.01542700   -2.42523400
 H                 -6.49901500   -0.99098800   -2.79055700
 C                 -4.89992600   -2.22677400   -1.99705400
 H                 -5.48916700   -3.15045000   -2.02270400
 C                 -3.58079000   -2.26192500   -1.52663300
 H                 -3.15450400   -3.20884200   -1.18540100
 C                  2.40391100   -0.66195200    2.26449800
 C                  2.79941000    0.32997000    3.18275800
 H                  2.34106100    1.32105600    3.13530300
 C                  3.76749800    0.05364200    4.15648600
 H                  4.05648500    0.84174200    4.86220600
 C                  4.37387200   -1.21524200    4.24176400
 C                  3.95830900   -2.20589400    3.32731600
 H                  4.39555300   -3.21030700    3.38339500
 C                  2.98656400   -1.93850000    2.35521000
 H                  2.66064100   -2.73098300    1.67945100
 C                  5.44527500   -1.50414200    5.26471700
 H                  6.45232200   -1.37733600    4.82182800
 H                  5.37713500   -0.82075100    6.12809300
 H                  5.38268600   -2.54300700    5.63301900
 C                 -2.71817000   -1.34818100    1.49736700
 C                 -3.70269000   -0.40346700    1.82249300
 H                 -3.51720100    0.67179500    1.71535900
 C                 -4.93799500   -0.82081400    2.33422400
 H                 -5.66708600   -0.04753200    2.60579700
 C                 -5.23512400   -2.18642200    2.51126000
 C                 -4.23150500   -3.12444200    2.18815300
 H                 -4.42661900   -4.19493400    2.32971000
 C                 -2.98457000   -2.71608400    1.69632700
 H                 -2.22074700   -3.46144500    1.45952500
 C                 -6.58913100   -2.63368700    3.00803100
 H                 -6.52516000   -3.58431300    3.56566300
 H                 -7.05098600   -1.87358100    3.66157100
 H                 -7.28232900   -2.79894100    2.15989900
 C                 -0.59308200    1.52415200    2.68006300
 H                 -1.67249300    1.72304600    2.83476700
 H                 -0.07546200    1.67704300    3.64474900
 H                 -0.20640100    2.26977600    1.97012200
 C                 -0.26970200   -1.38069800    3.60390100
 H                 -0.01282100   -2.41909500    3.33542900
 H                  0.44151500   -1.03181700    4.37094600
 H                 -1.28310200   -1.37818500    4.04334900
 N                  1.34564400   -0.39442600    1.30273400
 N                 -1.45198000   -0.89325100    0.96237000
 Si                -0.26638900   -0.23080700    2.12152200
 P                  1.79926800    0.37124600   -0.17628900
 P                 -1.14922500   -1.07943600   -0.70338300
 Cl                 1.02000400    2.56215000   -2.80402700
 Ir                 0.09850600    0.64076200   -1.59678300
 H                  3.63754100   -0.49344100   -5.17882700
 H                  3.18216600   -1.80456300   -3.92302200
 H                  1.56056900    0.71913100   -4.69610500
 C                 -0.92816500    2.06685900   -0.56891200
 C                 -2.21674000    4.32176500   -0.28475200
 C                 -1.63059400    5.12474800   -1.46456000
 H                 -1.84954400    4.62707700   -2.42403000
 H                 -2.08511700    6.12961200   -1.47195000
 H                 -0.53699500    5.22706900   -1.36750200
 C                 -1.88957700    4.98405900    1.06689100
 H                 -2.31449700    6.00241700    1.06692700
 H                 -2.34896900    4.40754800    1.88905600
 H                 -0.79836100    5.06267100    1.21214300
 C                 -3.73482300    4.11347400   -0.44239000
 H                 -3.96088600    3.58417700   -1.38435600
 H                 -4.12905500    3.55137800    0.42322800
 H                 -4.22191000    5.10314500   -0.47389200
 N                 -1.57616500    3.01718700   -0.32136500
 Cl                -4.14050500    2.79121800    2.94183300
96
IV
 C                 -2.16865200   -5.15363800   -2.04782900
 C                 -1.92391400   -4.45777200   -0.91751700
 C                 -2.09979200   -3.00151800   -0.74065100
 H                 -2.53894800   -2.53724800   -1.64657000
 H                 -2.75804900   -2.80554500    0.12154400
 C                  2.44372000   -0.81696600    1.45990100
 C                  3.14397100   -2.03102200    1.63532900
 H                  3.30486500   -2.69518700    0.77902800
 C                  3.61914900   -2.39540400    2.90045700
 H                  4.16373600   -3.33895900    3.02435000
 C                  3.39256200   -1.55978700    4.00787200
 H                  3.76562300   -1.84578300    4.99848500
 C                  2.67631600   -0.36578700    3.84087400
 H                  2.47612100    0.28560900    4.69912300
 C                  2.19643300   -0.00038300    2.57422600
 H                  1.61106000    0.91019400    2.46000600
 C                  3.15928100   -0.77206300   -1.30600000
 C                  2.94060600   -1.05243100   -2.66937000
 H                  1.92972100   -1.26549800   -3.02159300
 C                  4.01440400   -1.07784900   -3.56992000
 H                  3.82972400   -1.29655600   -4.62837800
 C                  5.32217900   -0.83498400   -3.11791700
 H                  6.16142000   -0.85722200   -3.82326800
 C                  5.54976700   -0.56742000   -1.75966900
 H                  6.56620000   -0.37142600   -1.39835200
 C                  4.47454100   -0.53061900   -0.85974300
 H                  4.66045000   -0.29303200    0.19189500
 C                 -1.11268600    0.55590900    2.12503800
 C                 -0.73419600    1.90453300    2.27353500
 H                 -0.69913300    2.55641800    1.39840600
 C                 -0.38809200    2.41226900    3.53366200
 H                 -0.09104900    3.46289000    3.63053200
 C                 -0.41629500    1.57716700    4.66134100
 H                 -0.14096400    1.97196300    5.64610000
 C                 -0.79211300    0.23282800    4.52000100
 H                 -0.80762600   -0.42857300    5.39376600
 C                 -1.13579600   -0.27892600    3.26094600
 H                 -1.39892000   -1.33390800    3.15622300
 C                 -3.38342000   -0.36708800    0.55510500
 C                 -4.08648600   -0.51755500   -0.65908200
 H                 -3.54668300   -0.47481900   -1.60927300
 C                 -5.47322000   -0.69670000   -0.65688200
 H                 -6.00856500   -0.79910600   -1.60784800
 C                 -6.17568300   -0.74340300    0.55954500
 H                 -7.26279600   -0.88441400    0.56154300
 C                 -5.48090500   -0.60598300    1.76959500
 H                 -6.02160200   -0.63696900    2.72264500
 C                 -4.09000400   -0.41243400    1.76937000
 H                 -3.56696200   -0.27651000    2.71979100
 C                  2.51715800    2.15488900   -0.20304700
 C                  3.42563800    2.37064800   -1.25873500
 H                  3.31981400    1.79766600   -2.18381500
 C                  4.45816000    3.30862000   -1.13271800
 H                  5.15559600    3.45212000   -1.96734900
 C                  4.61749400    4.06669000    0.04471000
 C                  3.69319800    3.85818200    1.08849700
 H                  3.78154400    4.44205100    2.01326500
 C                  2.65727900    2.92222300    0.96767600
 H                  1.93676200    2.79819900    1.77906600
 C                  5.71480500    5.09677700    0.16892400
 H                  6.05172200    5.20548500    1.21447500
 H                  6.58766300    4.83628700   -0.45422100
 H                  5.36009200    6.09181300   -0.16416600
 C                 -2.62282100    2.11149900   -0.82613600
 C                 -3.07625600    2.32350700   -2.14372800
 H                 -2.55982600    1.83418500   -2.97451500
 C                 -4.20253400    3.11595600   -2.39773500
 H                 -4.53261000    3.25887900   -3.43422900
 C                 -4.93551600    3.70433100   -1.34765600
 C                 -4.48592200    3.47341900   -0.03187500
 H                 -5.03851900    3.90690600    0.81104000
 C                 -3.34639500    2.70287500    0.22888700
 H                 -3.03374900    2.53945900    1.26267400
 C                 -6.14449000    4.56560400   -1.62288600
 H                 -6.86710300    4.52738900   -0.78937400
 H                 -5.85241500    5.62614900   -1.75330200
 H                 -6.66107100    4.25484300   -2.54762800
 C                  0.16870500    1.00639600   -3.10543100
 H                 -0.53375400    1.52346300   -3.78294100
 H                  1.18425300    1.11445800   -3.52364900
 H                 -0.09445000   -0.06572300   -3.09912300
 C                  0.12793100    3.62598300   -1.45342600
 H                  0.11176900    4.06759000   -0.44241400
 H                  1.05037300    3.95897200   -1.95884400
 H                 -0.73890900    4.00815000   -2.01810400
 N                  1.42869000    1.21332900   -0.34040700
 N                 -1.47304600    1.28446400   -0.58841700
 Si                 0.07454300    1.75391300   -1.38265400
 P                  1.71094000   -0.50192000   -0.18878500
 P                 -1.56339800   -0.09419300    0.45980200
 Cl                 0.97951700   -3.45749700   -1.65030200
 Cl                -0.14516100   -2.94306000    1.59604100
 Ir                -0.33113400   -1.78854100   -0.42408500
 H                 -2.03019200   -6.24190100   -2.09718400
 H                 -2.50278200   -4.65038600   -2.96710600
 H                 -1.58353700   -5.00633500   -0.02531400
113
V
 Si                 0.10726600    1.66981600   -1.84241900
 C                  0.07006600    0.68264300   -3.42985300
 H                 -0.79197400    0.99498500   -4.04754100
 H                  0.99424200    0.86494900   -4.00797300
 H                 -0.01391100   -0.39069800   -3.19141300
 C                  0.19849900    3.49381400   -2.28771000
 H                  1.08863400    3.66459900   -2.91871100
 H                 -0.69807500    3.76854600   -2.87117600
 H                  0.26051200    4.15660600   -1.41061600
 N                 -1.36624500    1.40987800   -0.87045000
 N                  1.53405300    1.27693700   -0.84313200
 P                 -1.74379200    0.01619100    0.09263400
 P                  1.73126800   -0.17318500    0.09301600
 Ir                -0.10317500   -1.63528700    0.47345900
 C                 -2.27343800    2.52898400   -0.77722300
 C                 -3.42063900    2.61293200   -1.58309300
 C                 -2.01978600    3.55983200    0.14974100
 C                 -4.30361300    3.69680600   -1.44910700
 H                 -3.62495700    1.82298500   -2.31047200
 C                 -2.89894600    4.63831300    0.27494500
 H                 -1.13050300    3.48976200    0.78379300
 C                 -4.06564800    4.72370800   -0.51614700
 H                 -5.19669100    3.74211900   -2.08492300
 H                 -2.68529500    5.42541300    1.00901500
 C                  2.62242600    2.21279700   -0.92723600
 C                  3.65715000    2.05242800   -1.86538700
 C                  2.66204200    3.31919900   -0.05528400
 C                  4.71742400    2.97114400   -1.91443400
 H                  3.63171000    1.19872200   -2.54838300
 C                  3.71535100    4.23638900   -0.11638800
 H                  1.85963900    3.43565300    0.68077000
 C                  4.76951100    4.07572600   -1.04179700
 H                  5.51922100    2.82665300   -2.64933800
 H                  3.72955100    5.08876100    0.57453700
 C                 -5.02446700    5.87839800   -0.34826600
 H                 -5.82440200    5.85769700   -1.10732500
 H                 -5.50321000    5.85225800    0.64927800
 H                 -4.50099700    6.84925900   -0.42463700
 C                  5.90774900    5.06743900   -1.08825600
 H                  6.66255400    4.78624500   -1.84159100
 H                  5.54204400    6.08233200   -1.33356400
 H                  6.41305500    5.14010900   -0.10710700
 C                 -3.19709400   -0.73810900   -0.75023900
 C                 -4.20859700   -1.40857300   -0.03273200
 C                 -3.21992600   -0.76795900   -2.15713600
 C                 -5.23029100   -2.08530000   -0.71613100
 H                 -4.20561500   -1.40611000    1.06171600
 C                 -4.23764700   -1.44766600   -2.83743800
 H                 -2.42753300   -0.26669700   -2.71684900
 C                 -5.24829100   -2.10653000   -2.11935200
 H                 -6.01500600   -2.59778800   -0.14718700
 H                 -4.23784400   -1.46683000   -3.93363100
 H                 -6.04606800   -2.63817600   -2.65122600
 C                  3.08816400   -1.07908500   -0.78870200
 C                  4.22032600   -1.61054800   -0.14070800
 C                  2.89500800   -1.35831800   -2.15881800
 C                  5.14809700   -2.39070700   -0.85069500
 H                  4.38821900   -1.42015700    0.92358800
 C                  3.82375800   -2.13040300   -2.86685400
 H                  1.99903300   -0.98951700   -2.66032600
 C                  4.95633700   -2.64925700   -2.21546600
 H                  6.02557700   -2.79402700   -0.33124500
 H                  3.65877300   -2.33487200   -3.93163500
 H                  5.68236000   -3.25606500   -2.76942800
 C                  2.59251400    0.43134000    1.62407500
 C                  3.86555800    1.04111200    1.59226600
 C                  1.93988100    0.29783600    2.86275000
 C                  4.44746200    1.52867600    2.77158800
 H                  4.41280600    1.13204100    0.65102200
 C                  2.51793100    0.78534300    4.04280300
 H                  0.97961600   -0.22381000    2.88311600
 C                  3.77384300    1.41092100    3.99789400
 H                  5.43433500    2.00446800    2.72896000
 H                  1.98929200    0.66780900    4.99625500
 H                  4.23257100    1.79518000    4.91672500
 C                 -2.45511600    0.84388300    1.58575900
 C                 -3.79809300    1.25905700    1.66433700
 C                 -1.56003100    1.22867400    2.60155100
 C                 -4.23957700    2.02127400    2.75596600
 H                 -4.49864800    1.01572100    0.86126500
 C                 -1.99843200    1.99454600    3.68888500
 H                 -0.51156000    0.93397000    2.52375700
 C                 -3.34391000    2.38931800    3.77157900
 H                 -5.28722300    2.34090800    2.80326200
 H                 -1.28626500    2.28540100    4.47021300
 H                 -3.69135200    2.98853600    4.62149100
 C                  1.41935700   -2.74707800    1.70379900
 H                  2.34744500   -2.16749700    1.72617500
 C                  1.15550100   -3.45593600    0.50828800
 H                  1.88431000   -3.33713900   -0.30290300
 C                 -1.25416500   -2.18431900    2.23156300
 H                 -2.03956800   -1.44995200    2.45752700
 C                 -1.54392200   -3.11155200    1.17040100
 H                 -2.48317500   -2.96656200    0.63188700
 C                  0.30583500   -4.70634400    0.42795600
 H                  0.88125100   -5.56842800    0.82930700
 H                  0.11177000   -4.91157300   -0.63519500
 C                 -1.04624200   -4.55502800    1.15174600
 H                 -0.98284200   -4.94220500    2.18626700
 H                 -1.79472800   -5.17790100    0.63465000
 C                  0.92518000   -3.16717700    3.08454100
 H                  1.69056100   -2.89246100    3.83118100
 H                  0.84464600   -4.26801800    3.11849700
 C                 -0.41886700   -2.51587200    3.45325000
 H                 -0.23831700   -1.57717500    4.00803900
 H                 -0.99666700   -3.16519800    4.14543000
 O                 -0.20320700   -2.00002400   -1.87634100
 C                 -0.88553000   -2.94198200   -2.44001500
 O                 -1.63879200   -3.76167000   -1.89430800
 C                 -0.71942300   -2.97739900   -3.97329300
 H                 -1.11204100   -3.92074000   -4.38746100
 H                 -1.28542200   -2.13817100   -4.41822800
 H                  0.33841700   -2.84777700   -4.26211100
113
VI
 P                 -1.40054400   -0.63739300    0.32610400
 C                 -1.68346000   -1.05943800    2.09143600
 C                 -0.74552600   -1.85604900    2.77279900
 H                  0.13590300   -2.21213200    2.23123100
 C                 -0.94387800   -2.19210300    4.11871800
 H                 -0.20073200   -2.80631700    4.63871500
 C                 -2.08596900   -1.73577800    4.79355200
 H                 -2.24052000   -1.99179200    5.84840000
 C                 -3.04073200   -0.96216000    4.11180400
 H                 -3.94297000   -0.61764100    4.63032200
 C                 -2.84904600   -0.63183700    2.76408900
 H                 -3.60979800   -0.05155200    2.23535400
 C                 -3.00104400   -1.12651800   -0.44360700
 C                 -3.76495900   -2.19417500    0.07389700
 H                 -3.47262400   -2.67999200    1.01031600
 C                 -4.91263900   -2.63318600   -0.60275200
 H                 -5.49965100   -3.46250400   -0.19063500
 C                 -5.30990700   -2.00958300   -1.79622500
 H                 -6.20870900   -2.35423000   -2.32157200
 C                 -4.55862100   -0.94137700   -2.31248000
 H                 -4.84773800   -0.42645600   -3.23592500
 C                 -3.40784200   -0.50306700   -1.63991200
 H                 -2.84585600    0.33835100   -2.05306200
 N                 -1.31457000    1.07364400    0.17500000
 C                 -2.27275600    1.91139400    0.85711000
 C                 -3.01932100    3.05541000    2.87631000
 H                 -2.85592700    3.30245400    3.93273900
 C                 -4.16525800    3.54087200    2.21730400
 C                 -4.33086000    3.20833100    0.85546900
 H                 -5.20177000    3.59050500    0.30764700
 C                 -3.40289700    2.40704000    0.17916000
 H                 -3.51344900    2.21101100   -0.89267300
 P                  1.91502400   -0.03330800    0.22247900
 C                  3.66268900   -0.12997400   -0.34195300
 C                  3.88174600    0.00715300   -1.72971200
 H                  3.02808400    0.13994000   -2.40380600
 C                  5.18349300    0.00362700   -2.24437300
 H                  5.34171600    0.11712200   -3.32286700
 C                  6.28097400   -0.13798700   -1.37872200
 H                  7.30057200   -0.14138800   -1.78101100
 C                  6.06881300   -0.26371500    0.00199900
 H                  6.92173700   -0.35915200    0.68378900
 C                  4.76487300   -0.25277000    0.52220300
 H                  4.61564900   -0.31826900    1.60349800
 C                  1.96083900   -0.03720200    2.05993000
 C                  2.50824100   -1.12143500    2.77756600
 H                  2.97705100   -1.95825900    2.25109700
 C                  2.43787300   -1.14749200    4.17636600
 H                  2.87000700   -1.99260400    4.72418200
 C                  1.80024800   -0.10751800    4.87192200
 H                  1.73377900   -0.13811300    5.96532200
 C                  1.23871100    0.96327100    4.16142100
 H                  0.73098800    1.77436100    4.69608200
 C                  1.32068800    0.99960100    2.76224900
 H                  0.88641700    1.83155100    2.20097100
 N                  1.48071300    1.55748100   -0.27203900
 C                  3.77213100    4.13543900   -1.75153700
 H                  3.96110400    4.58215800   -2.73573700
 C                  4.55687300    4.52772500   -0.64741800
 C                  4.29251900    3.90829600    0.58916200
 H                  4.89026800    4.18118200    1.46785900
 C                  3.27763500    2.95122900    0.72913900
 H                  3.10440000    2.49074100    1.70448900
 Si                -0.16314000    1.81588900   -0.98447700
 C                 -0.24552800    0.99850800   -2.66531000
 H                  0.60115200    1.33232500   -3.29147200
 H                 -1.19718100    1.30030500   -3.14374600
 H                 -0.18758700   -0.10381300   -2.57811000
 C                 -0.52777000    3.64599100   -1.03388100
 H                  0.21513500    4.17970000   -1.64849800
 H                 -0.53731400    4.08745400   -0.02297100
 H                 -1.52093700    3.76153400   -1.50106800
 C                 -2.08300300    2.25398600    2.20728700
 H                 -1.21233400    1.86781400    2.74059300
 C                  2.49649800    2.56573000   -0.37737700
 C                  2.77321800    3.16376400   -1.62514500
 H                  2.21481300    2.84740200   -2.51146000
 Ir                 0.49341900   -1.74550700   -0.51142000
 C                 -5.18613800    4.39495300    2.93108600
 H                 -5.32871300    5.36240000    2.41449900
 H                 -6.17442000    3.89801600    2.95256600
 H                 -4.88764900    4.60316300    3.97234600
 C                  5.62817800    5.58200700   -0.79116900
 H                  6.21081500    5.44053500   -1.71920400
 H                  5.18323200    6.59472400   -0.84304700
 H                  6.32689500    5.56989800    0.06255000
 C                  2.08580700   -2.85829600   -1.69874100
 H                  2.77221600   -2.08451600   -2.05772900
 C                  2.18404100   -3.18889800   -0.33592900
 H                  2.99088200   -2.69434700    0.22208800
 C                 -0.76544000   -3.09135300   -1.78282600
 H                 -1.69630800   -2.54277400   -1.97192300
 C                 -0.64003500   -3.69717900   -0.51893400
 H                 -1.47678700   -3.55403100    0.17444500
 C                  1.49137300   -3.74766600   -2.77866000
 H                  1.63330000   -4.80749500   -2.50946000
 H                  2.05496500   -3.59063600   -3.71403400
 C                  0.00119700   -3.44791600   -3.03435500
 H                 -0.48828000   -4.30727600   -3.53770400
 H                 -0.08776300   -2.59576300   -3.73150300
 C                  1.65818900   -4.44421300    0.32182100
 H                  1.60871500   -4.25589600    1.40913600
 H                  2.38877500   -5.26837900    0.18694700
 C                  0.26519400   -4.87514000   -0.18797200
 H                 -0.22361700   -5.48554000    0.58983700
 H                  0.36295400   -5.52592400   -1.07271100
 O                 -3.06402800    2.50256300   -3.05504700
 C                 -4.16903900    2.21018800   -3.61482200
 O                 -4.32989500    1.43072600   -4.58812900
 C                 -5.44037000    2.82673500   -2.97595900
 H                 -6.26830300    2.89789100   -3.70329700
 H                 -5.77353000    2.16065600   -2.15573200
 H                 -5.23918000    3.81817600   -2.53225600
105
VII
 C                  0.14288300   -0.76155400   -2.42342200
 H                  1.06524800   -1.17038600   -2.87087300
 H                 -0.70252400   -0.96718800   -3.10204800
 C                  0.51323100    2.42938900   -3.09426500
 H                 -0.47955100    2.65581300   -3.52438800
 H                  1.19241800    2.16949900   -3.92342000
 H                  0.89237400    3.34262300   -2.60514500
 C                 -3.43730800   -0.40495400   -0.81498100
 C                 -3.59017900   -0.39157800   -2.21709900
 H                 -2.74766800   -0.08813600   -2.84673000
 C                 -4.81099600   -0.75154800   -2.80065700
 H                 -4.92068100   -0.73036700   -3.89138500
 C                 -5.89277800   -1.13920800   -1.99026600
 H                 -6.84841100   -1.42202300   -2.44716200
 C                 -5.74533300   -1.15990300   -0.59555600
 H                 -6.58590100   -1.45810300    0.04225300
 C                 -4.52326900   -0.79266200   -0.00848300
 H                 -4.41911700   -0.80241500    1.08145800
 C                 -2.21367700    0.48716000    1.60732500
 C                 -2.99196200    1.63417300    1.87330900
 H                 -3.33359500    2.27499200    1.05789300
 C                 -3.34823300    1.95286500    3.19144400
 H                 -3.94515300    2.85174600    3.38733000
 C                 -2.95635400    1.12111300    4.25244700
 H                 -3.24093000    1.37080500    5.28159100
 C                 -2.19869400   -0.02941500    3.98993200
 H                 -1.88187700   -0.68129500    4.81134200
 C                 -1.82385000   -0.34004600    2.67649400
 H                 -1.21392100   -1.22168600    2.46159700
 C                 -1.75489300    2.63897700   -0.89507100
 C                 -0.98718600    3.69365700   -0.35635800
 H                  0.03431300    3.48978300   -0.02119100
 C                 -1.51252000    4.98625800   -0.25248800
 H                 -0.89135100    5.78471900    0.17323300
 C                 -2.82736600    5.27844200   -0.67190500
 C                 -3.58247000    4.22584300   -1.22529200
 H                 -4.60362500    4.42250900   -1.57576800
 C                 -3.05637000    2.93183100   -1.35051900
 H                 -3.66368300    2.13645900   -1.78890000
 C                 -3.38911900    6.67403900   -0.53761200
 H                 -4.43197700    6.72818100   -0.89280900
 H                 -2.79300800    7.40302400   -1.11838700
 H                 -3.36869300    7.01363000    0.51495500
 C                  3.23256200   -0.98574300    0.37574800
 C                  3.73663200   -1.32882100   -0.89785700
 H                  3.09552400   -1.21608300   -1.77692500
 C                  5.05402900   -1.77708700   -1.04986400
 H                  5.42802000   -2.03426000   -2.04790000
 C                  5.89470300   -1.88586300    0.07035000
 H                  6.92689600   -2.23643400   -0.04643100
 C                  5.40899200   -1.52827200    1.33666400
 H                  6.06285600   -1.59045100    2.21472600
 C                  4.08868000   -1.07454500    1.48901000
 H                  3.73964500   -0.77137200    2.47963200
 C                  1.28323400    0.32109700    2.11197000
 C                  1.41399000   -0.53704500    3.22549800
 H                  1.68237700   -1.58954800    3.07842300
 C                  1.17242200   -0.06032400    4.51988600
 H                  1.29143700   -0.73357300    5.37713300
 C                  0.75211700    1.26567600    4.71862000
 H                  0.54516700    1.63155200    5.73085800
 C                  0.56195500    2.10516300    3.61176400
 H                  0.19507000    3.12866300    3.75152700
 C                  0.82740900    1.63589600    2.31794700
 H                  0.66743700    2.28394300    1.45384800
 C                  2.85318700    1.74441600   -0.78628400
 C                  3.52332300    1.81694000   -2.02871600
 H                  3.11026300    1.28361100   -2.89065600
 C                  4.72314600    2.52343500   -2.16693400
 H                  5.21299800    2.55764500   -3.14871400
 C                  5.33053800    3.16072100   -1.06541700
 C                  4.67951800    3.05651700    0.17894400
 H                  5.12999000    3.52581800    1.06310100
 C                  3.46459100    2.37115000    0.32034500
 H                  2.99419200    2.30926400    1.30404600
 C                  6.61978100    3.93174600   -1.22346600
 H                  6.43419200    4.93749800   -1.64924900
 H                  7.31696300    3.41765800   -1.90945200
 H                  7.12938800    4.07349900   -0.25483500
 C                  1.02158900   -3.50232500    0.30137500
 H                  1.91670100   -3.13638500    0.81839800
 C                  1.05608100   -3.40217600   -1.12077100
 H                  1.98522400   -3.01851500   -1.55587200
 C                  0.26005900   -4.28493700   -2.06724300
 H                  0.75379200   -5.27573000   -2.17622200
 H                  0.30314800   -3.81119300   -3.06475800
 C                 -1.21537700   -4.44292400   -1.65101600
 H                 -1.82926300   -4.61803200   -2.55289800
 H                 -1.34966700   -5.34479900   -1.02478700
 C                 -1.74466500   -3.20792000   -0.91503000
 H                 -2.60664100   -2.74007700   -1.40573100
 C                 -1.70705400   -3.06511800    0.53106300
 H                 -2.56969400   -2.53577300    0.96216200
 C                 -1.14240500   -4.09799300    1.49233600
 H                 -1.84366000   -4.95466900    1.61413000
 H                 -1.07114300   -3.62390100    2.48932100
 C                  0.25125600   -4.57897700    1.06553600
 H                  0.83724300   -4.87545300    1.95430400
 H                  0.17568300   -5.48653100    0.44003500
 N                 -1.20134300    1.32876500   -0.98355200
 N                  1.64335000    1.00764400   -0.66676000
 Si                 0.31574100    0.98572900   -1.89755000
 P                 -1.77286100   -0.03895400   -0.10704700
 P                  1.49403200   -0.35526700    0.41513000
 Ir                -0.21547900   -1.76147700   -0.39276100
113
VIII
 P                 -1.47961800    0.67316700   -0.22132000
 C                 -2.15341400    1.34262100    1.36615100
 C                 -1.82851300    0.68923500    2.56850100
 H                 -1.18641600   -0.19338900    2.53252400
 C                 -2.31860900    1.16095900    3.79419100
 H                 -2.04941900    0.64063000    4.71993200
 C                 -3.14112400    2.29677000    3.83082500
 H                 -3.52248500    2.67095700    4.78849400
 C                 -3.48327600    2.94860200    2.63414200
 H                 -4.13307300    3.83157100    2.65361900
 C                 -3.00003100    2.47242000    1.40789800
 H                 -3.29217600    2.97774000    0.48359700
 C                 -2.99256300    0.64823200   -1.28748500
 C                 -4.28369400    0.47859500   -0.75073900
 H                 -4.43363400    0.48754800    0.33317200
 C                 -5.38693300    0.28810000   -1.59859700
 H                 -6.38595400    0.15704700   -1.16620300
 C                 -5.21317100    0.26475200   -2.99013600
 H                 -6.07531500    0.11670800   -3.65093600
 C                 -3.92684600    0.42806000   -3.53290400
 H                 -3.78068900    0.40673600   -4.61931100
 C                 -2.82596400    0.61177200   -2.68709700
 H                 -1.82491400    0.71739000   -3.11298000
 N                 -0.51088700    1.96245000   -0.86894300
 C                 -0.99369500    3.31497500   -0.78404900
 C                 -1.10068000    5.44525600    0.39818100
 H                 -0.80064100    6.06465900    1.25278900
 C                 -1.97757600    5.97732900   -0.57118600
 C                 -2.34104800    5.15152000   -1.65306700
 H                 -3.01612700    5.54082000   -2.42537200
 C                 -1.85417900    3.84010100   -1.76409700
 H                 -2.14649300    3.21218700   -2.61041500
 P                  1.57799200   -0.38680000    0.43514300
 C                  3.04282100   -1.50648700    0.42178500
 C                  3.46223000   -1.97484800   -0.84012200
 H                  2.88986700   -1.71245400   -1.73432600
 C                  4.59755300   -2.78509900   -0.95303000
 H                  4.90920300   -3.14664100   -1.94001900
 C                  5.33134800   -3.13625700    0.19276700
 H                  6.22034600   -3.77182700    0.10452500
 C                  4.92500200   -2.66285600    1.44895300
 H                  5.49907900   -2.92021400    2.34697200
 C                  3.78866400   -1.84556600    1.56418100
 H                  3.50294400   -1.46062500    2.54700900
 C                  1.45221700    0.23742700    2.15879700
 C                  1.21827700   -0.66454200    3.21830200
 H                  1.16034700   -1.74051900    3.01847500
 C                  1.02823800   -0.18632100    4.52111700
 H                  0.85319800   -0.89454600    5.33935100
 C                  1.04126700    1.19602600    4.77547400
 H                  0.87671700    1.56850500    5.79303600
 C                  1.24546700    2.09643400    3.71997800
 H                  1.23792000    3.17661900    3.90720400
 C                  1.45355300    1.61907400    2.41761600
 H                  1.61712700    2.31433500    1.58880400
 N                  2.18084200    0.93944600   -0.51427800
 C                  5.65410400    1.43508100   -1.84941300
 H                  6.16088400    1.39624700   -2.82202600
 C                  6.40257800    1.70510200   -0.68601600
 C                  5.71006700    1.71327700    0.54053000
 H                  6.26150000    1.90574800    1.46963500
 C                  4.32910200    1.48449800    0.60739000
 H                  3.83079000    1.49381000    1.57912300
 Si                 1.04868100    1.67974500   -1.69644700
 C                  0.86183800    0.57660500   -3.20517300
 H                  1.83511300    0.48815400   -3.72103700
 H                  0.14603700    1.01738700   -3.92230200
 H                  0.53333700   -0.44356200   -2.93913400
 C                  1.72102200    3.36862200   -2.16153900
 H                  2.65770300    3.27173100   -2.73466800
 H                  1.91966600    3.97688300   -1.26273100
 H                  0.98419000    3.90528400   -2.78410300
 C                 -0.62010100    4.13560700    0.29759900
 H                  0.03425000    3.72435200    1.07079700
 C                  3.58393500    1.22005800   -0.55988900
 C                  4.27880900    1.18179400   -1.78799300
 H                  3.74119400    0.91906500   -2.70352100
 Ir                -0.45548400   -1.30830000   -0.20111300
 C                 -2.49473200    7.39083900   -0.44702500
 H                 -1.66898700    8.12380400   -0.51964300
 H                 -3.22797300    7.62689500   -1.23628000
 H                 -2.97945600    7.55372400    0.53334000
 C                  7.88406200    1.98877900   -0.75861300
 H                  8.37554400    1.37494700   -1.53428500
 H                  8.07367100    3.04889200   -1.01814900
 H                  8.38240300    1.79311600    0.20645500
 C                 -2.32547500   -2.46900600   -0.65730100
 H                 -2.94997700   -1.82506000   -1.28853600
 C                 -2.25821700   -2.15676000    0.72168800
 H                 -2.88334300   -1.33295100    1.09298400
 C                 -2.21444600   -3.88618600   -1.16271900
 H                 -1.80347600   -3.88580700   -2.18737200
 C                 -1.96929000   -3.20326600    1.76698500
 H                 -1.45635000   -2.73212500    2.62577100
 C                 -3.58470500   -4.57840900   -1.19534800
 H                 -4.26336800   -3.99932600   -1.85897900
 H                 -3.47003200   -5.55249400   -1.71622800
 C                 -3.25724000   -3.85363700    2.29903400
 H                 -3.85110100   -3.07045900    2.81825400
 H                 -2.97699100   -4.55605600    3.11179000
 C                 -4.35401500   -4.85505000    0.07606100
 C                 -4.22429400   -4.58611300    1.39557300
 H                 -1.51749300   -4.47483400   -0.54940400
 H                 -1.27944300   -3.96452800    1.37152200
 H                 -5.26763600   -5.42827900   -0.15699100
 H                 -5.05404700   -4.99132200    1.99977900
 O                  0.52294900   -3.21275900   -0.25733500
 C                  0.94712400   -3.60522800   -1.41916200
 O                  0.84699600   -2.96137100   -2.47734300
 C                  1.59870800   -4.98606500   -1.39748900
 H                  0.83076600   -5.75356900   -1.18832500
 H                  2.07355100   -5.20593100   -2.36647000
 H                  2.35060800   -5.04099600   -0.59178400
106
IX+
 C                  0.15064700   -0.30084000   -2.39925600
 H                  1.11417300   -0.52876200   -2.87604800
 H                 -0.65056100   -0.55585400   -3.10628600
 C                  0.22498200    2.84247900   -3.09496000
 H                 -0.81374700    3.13820600   -3.32224600
 H                  0.69500800    2.48675800   -4.02785100
 H                  0.77367100    3.73144600   -2.74543300
 C                 -3.20244100   -0.42515200   -1.27982800
 C                 -3.25871200    0.12345400   -2.57978600
 H                 -2.53422900    0.88138200   -2.88645400
 C                 -4.25881600   -0.27262400   -3.47624000
 H                 -4.28911900    0.16804200   -4.47894900
 C                 -5.21955200   -1.21968400   -3.08888100
 H                 -6.00039700   -1.53179000   -3.79140600
 C                 -5.18299100   -1.75331900   -1.79243300
 H                 -5.93724300   -2.48109000   -1.47313000
 C                 -4.18395000   -1.35853500   -0.89089300
 H                 -4.19233900   -1.78064500    0.11522400
 C                 -2.43286100    0.28352000    1.49196100
 C                 -2.31476800    1.51948100    2.15757100
 H                 -1.83071100    2.36631000    1.67538200
 C                 -2.81201100    1.67103700    3.45759300
 H                 -2.70642600    2.63870200    3.95934200
 C                 -3.42968100    0.59497800    4.11139300
 H                 -3.81970500    0.71780600    5.12831000
 C                 -3.52993700   -0.64542200    3.46387200
 H                 -3.98444700   -1.50211200    3.97370000
 C                 -3.02425000   -0.80625500    2.16763700
 H                 -3.05768600   -1.79644000    1.70995600
 C                 -2.02161500    2.78663300   -0.64952000
 C                 -1.35314000    4.02444100   -0.55450100
 H                 -0.26133400    4.06276800   -0.58690800
 C                 -2.06653200    5.22023600   -0.40126900
 H                 -1.51028100    6.16292600   -0.33123500
 C                 -3.47149000    5.23222200   -0.31696700
 C                 -4.13243800    3.99016800   -0.40192400
 H                 -5.22684100    3.95506300   -0.33388000
 C                 -3.43128800    2.79166200   -0.57417300
 H                 -3.99015200    1.85547800   -0.62625600
 C                 -4.24617700    6.51825300   -0.15958500
 H                 -5.04534500    6.41674800    0.59647400
 H                 -4.73784900    6.80337200   -1.10977400
 H                 -3.58997700    7.35306200    0.13924300
 C                  3.11297100   -0.53967900    0.68665400
 C                  4.00016600   -0.62605100   -0.40790200
 H                  3.72553800   -0.20160500   -1.37661400
 C                  5.25209600   -1.23344300   -0.25349200
 H                  5.93419200   -1.28765200   -1.10926300
 C                  5.63073500   -1.76316800    0.99030200
 H                  6.61051500   -2.23944300    1.10954100
 C                  4.75274800   -1.67655200    2.08102200
 H                  5.04154000   -2.08464500    3.05604700
 C                  3.49867800   -1.06619200    1.93444800
 H                  2.83004000   -1.00950600    2.79438600
 C                  0.99472300    1.15689600    1.92732500
 C                  0.87359600    0.61841800    3.22493800
 H                  0.96977800   -0.45531000    3.38834000
 C                  0.57787300    1.44686200    4.31543300
 H                  0.48233600    1.00252200    5.31246700
 C                  0.39214000    2.82476200    4.13538900
 H                  0.15457400    3.46751200    4.99059300
 C                  0.50219000    3.37019400    2.84885800
 H                  0.34820100    4.44207400    2.68199000
 C                  0.80017000    2.54440000    1.75860500
 H                  0.88706800    2.98383500    0.76678400
 C                  2.85341200    2.16662400   -0.94018800
 C                  3.35298900    2.41110400   -2.23774400
 H                  2.83593100    1.99255800   -3.10621200
 C                  4.52902600    3.14453900   -2.42896100
 H                  4.88746000    3.31762600   -3.45130600
 C                  5.27502600    3.63493800   -1.33759500
 C                  4.79166200    3.35174100   -0.04609100
 H                  5.35570600    3.69692400    0.82917300
 C                  3.60253500    2.63849400    0.15659100
 H                  3.27480300    2.43337700    1.17771700
 C                  6.53455200    4.43902200   -1.55171200
 H                  6.29465300    5.49735600   -1.77299500
 H                  7.11796600    4.05574400   -2.40755400
 H                  7.18005800    4.42780100   -0.65700900
 C                  1.57169100   -3.46588500   -0.63325600
 H                  2.19269900   -3.20371200    0.23000100
 C                  1.75021900   -2.73094000   -1.78351000
 H                  2.53720500   -1.97101300   -1.76707100
 C                  1.22130800   -3.09931400   -3.14835600
 H                  1.84689800   -3.92790600   -3.53710800
 H                  1.39837000   -2.25678100   -3.83318900
 C                 -0.26958200   -3.51383300   -3.21412300
 H                 -0.65707000   -3.25066600   -4.21187700
 H                 -0.35147200   -4.61214800   -3.13541800
 C                 -1.19301000   -2.91045900   -2.17093400
 H                 -1.93092900   -2.18269100   -2.51991500
 C                 -1.40313400   -3.47459900   -0.92850300
 H                 -2.29660400   -3.16545300   -0.37464400
 C                 -0.72170500   -4.72256800   -0.42688600
 H                 -1.17538100   -5.58110400   -0.96348300
 H                 -0.97948300   -4.84908700    0.63398300
 C                  0.82294900   -4.78424400   -0.58506200
 H                  1.22389900   -5.37488200    0.25437600
 H                  1.07637900   -5.33881500   -1.50631000
 N                 -1.26040800    1.58233800   -0.78983200
 N                  1.65768800    1.40100700   -0.78091400
 Si                 0.20678400    1.45326100   -1.84548200
 P                 -1.77944700    0.04875800   -0.19966700
 P                  1.44987400    0.17894200    0.41715400
 Ir                -0.01803500   -1.40221000   -0.52132600
 I                 -0.07579300   -2.59070800    2.14498600
106
IX2+I-
 C                 -0.50882800    0.31547100   -2.52309700
 H                  0.09517400    1.05329100   -3.07394500
 H                 -0.88291200   -0.43038800   -3.23941000
 C                 -3.22912400    2.05760600   -2.31924400
 H                 -4.03663100    1.31912200   -2.46593300
 H                 -2.92710600    2.44368300   -3.30756000
 H                 -3.62295000    2.89342500   -1.71913300
 C                 -1.95477800   -2.79044200   -1.20299800
 C                 -2.64507400   -2.52488400   -2.40493900
 H                 -2.84193100   -1.49367200   -2.71151300
 C                 -3.11642100   -3.58183300   -3.19277200
 H                 -3.65660000   -3.36577800   -4.12111000
 C                 -2.90614800   -4.91059400   -2.78875500
 H                 -3.27561100   -5.73661400   -3.40665700
 C                 -2.23589400   -5.17809500   -1.58559100
 H                 -2.08455200   -6.21210900   -1.25654100
 C                 -1.76335400   -4.12421700   -0.79000900
 H                 -1.25910600   -4.34526700    0.15562400
 C                 -1.12704200   -1.99263000    1.47245000
 C                 -2.10359900   -1.77240300    2.46314600
 H                 -2.97364400   -1.14640100    2.26191800
 C                 -1.94848600   -2.35527200    3.72777200
 H                 -2.70593900   -2.17129000    4.49749000
 C                 -0.83179200   -3.15433700    4.01439300
 H                 -0.71937400   -3.60403300    5.00725300
 C                  0.15404000   -3.35390600    3.03699800
 H                  1.04978800   -3.94330800    3.25968900
 C                  0.01226700   -2.77242200    1.77213200
 H                  0.80637000   -2.91210100    1.03347700
 C                 -3.71107800   -0.07674700    0.15917500
 C                 -4.20584400    1.12475700    0.70687800
 H                 -3.58197600    2.02332900    0.70547800
 C                 -5.48780700    1.18192000    1.26411000
 H                 -5.84404400    2.13160900    1.68155200
 C                 -6.31744600    0.04289800    1.31532600
 C                 -5.81145500   -1.15244200    0.76952500
 H                 -6.42767700   -2.05940500    0.79168800
 C                 -4.53786600   -1.21632700    0.18762700
 H                 -4.18562700   -2.16415700   -0.22418600
 C                 -7.69925200    0.11722200    1.91810200
 H                 -8.13409900   -0.88598200    2.06169600
 H                 -8.38456000    0.69078500    1.26501600
 H                 -7.68326300    0.63222100    2.89554700
 C                  2.04005800    2.35512800    0.13999000
 C                  2.27199900    3.19490000   -0.97177100
 H                  1.52629800    3.28154300   -1.76691600
 C                  3.45169300    3.94377600   -1.04630000
 H                  3.62090100    4.60162000   -1.90591400
 C                  4.41034700    3.85303700   -0.02308000
 H                  5.33514900    4.43761900   -0.08580500
 C                  4.18238900    3.01556100    1.07871700
 H                  4.92785900    2.93697200    1.87766000
 C                  2.99865200    2.26895300    1.16815300
 H                  2.83937500    1.61785500    2.03070200
 C                  0.06051200    1.03325100    1.90803100
 C                  0.85366600    0.21116500    2.73064700
 H                  1.74724400   -0.29271000    2.33904300
 C                  0.49286700    0.01299600    4.06823300
 H                  1.11923200   -0.62692700    4.69907500
 C                 -0.67048300    0.60338700    4.58414500
 H                 -0.95622400    0.43287900    5.62822100
 C                 -1.48399600    1.38855100    3.75305600
 H                 -2.40844700    1.83186500    4.13954600
 C                 -1.12262700    1.60383900    2.41767700
 H                 -1.75847600    2.21151100    1.77299900
 C                 -0.75228300    3.70677100   -0.47075300
 C                 -1.04893000    4.44806900   -1.63330100
 H                 -1.23049700    3.92882800   -2.57885500
 C                 -1.07153400    5.84683500   -1.60297600
 H                 -1.30846100    6.39481300   -2.52324400
 C                 -0.76561600    6.56138000   -0.42655200
 C                 -0.43197200    5.81224300    0.71804800
 H                 -0.16719900    6.33279700    1.64639700
 C                 -0.42999300    4.41109600    0.70548500
 H                 -0.15315200    3.87110400    1.61402400
 C                 -0.80666700    8.06990900   -0.39847500
 H                 -1.84379600    8.43301100   -0.26093500
 H                 -0.43727800    8.50134000   -1.34549200
 H                 -0.20231600    8.47694100    0.42986100
 C                  3.24228100   -0.48874200   -1.58832300
 H                  3.50133000    0.06386400   -0.67405400
 C                  2.57541500    0.18723800   -2.58598900
 H                  2.42666600    1.26350700   -2.43987000
 C                  2.28105400   -0.32608400   -3.97304700
 H                  3.17960700   -0.15907700   -4.60016400
 H                  1.49727300    0.30670100   -4.41877200
 C                  1.86334700   -1.81409100   -4.07811300
 H                  1.31506300   -1.94480500   -5.02562400
 H                  2.76027000   -2.44994800   -4.15183500
 C                  0.99415500   -2.35321400   -2.95846500
 H                 -0.06693900   -2.50812100   -3.18916600
 C                  1.45224400   -2.92649700   -1.79096800
 H                  0.72590000   -3.52693200   -1.22771000
 C                  2.87170300   -3.02218700   -1.30207300
 H                  3.28861400   -3.99210000   -1.64432000
 H                  2.85955200   -3.07619100   -0.19812900
 C                  3.82607200   -1.87745100   -1.71115100
 H                  4.69339100   -1.93010700   -1.03114500
 H                  4.19573400   -2.02733400   -2.73841900
 N                 -2.39207900   -0.09488000   -0.40414600
 N                 -0.72013300    2.27683100   -0.53019700
 Si                -1.79070700    1.20592300   -1.49692900
 P                 -1.28086900   -1.38272800   -0.23791300
 P                  0.52913200    1.33563800    0.17212000
 Ir                 0.72128200   -0.62459800   -1.07420700
 I                  4.13181300   -1.58646300    2.08434300
104
XI+
 C                  0.14178300   -0.87963300   -2.27962100
 H                  1.05864000   -1.31526500   -2.71274700
 H                 -0.69233100   -1.09647800   -2.96580900
 C                  0.58503700    2.22074900   -3.19485000
 H                 -0.38718500    2.42527500   -3.67784700
 H                  1.28886700    1.86468200   -3.96552500
 H                  0.97056000    3.16482600   -2.77560600
 C                 -3.43366000   -0.34727500   -0.80644100
 C                 -3.56039000   -0.33394000   -2.21111900
 H                 -2.70477800   -0.04796500   -2.83125400
 C                 -4.78464600   -0.65073000   -2.81378100
 H                 -4.87408800   -0.62953000   -3.90593800
 C                 -5.89431200   -0.98762400   -2.02042600
 H                 -6.85220700   -1.23428000   -2.49247900
 C                 -5.77450100   -1.00066200   -0.62255700
 H                 -6.63879200   -1.25517800    0.00163700
 C                 -4.55027900   -0.68106000   -0.01497000
 H                 -4.46610800   -0.68891000    1.07675100
 C                 -2.23138400    0.51557400    1.64202300
 C                 -2.87347600    1.73918000    1.92854500
 H                 -3.08242100    2.45879600    1.13494500
 C                 -3.25640400    2.03535500    3.24366300
 H                 -3.74399300    2.99306400    3.45990700
 C                 -3.02824700    1.11174100    4.27611200
 H                 -3.33169600    1.34855000    5.30246100
 C                 -2.40738400   -0.11280300    3.99055700
 H                 -2.21732800   -0.83667400    4.79058900
 C                 -2.00552300   -0.40581000    2.68135500
 H                 -1.49881700   -1.34743400    2.45353000
 C                 -1.66273000    2.65627800   -0.91233100
 C                 -0.83143300    3.69570700   -0.45144600
 H                  0.19469900    3.47013400   -0.14346500
 C                 -1.30206600    5.01472200   -0.38520400
 H                 -0.63242200    5.80335200   -0.02069100
 C                 -2.61812100    5.34082000   -0.76395400
 C                 -3.43898700    4.29520600   -1.23878100
 H                 -4.46549800    4.51870100   -1.55559900
 C                 -2.97203100    2.97883000   -1.32735100
 H                 -3.62894300    2.19157700   -1.70396600
 C                 -3.14113200    6.75467400   -0.68005900
 H                 -3.43967600    7.12844200   -1.67748000
 H                 -2.38455000    7.44438900   -0.27025600
 H                 -4.03954200    6.80980000   -0.03754700
 C                  3.24805900   -1.07170800    0.38846300
 C                  3.74032500   -1.53810400   -0.84976600
 H                  3.08551100   -1.55111600   -1.72613500
 C                  5.07022000   -1.95709900   -0.96961200
 H                  5.44115100   -2.31635900   -1.93609600
 C                  5.92621600   -1.90614100    0.14304400
 H                  6.96807000   -2.23320200    0.04943200
 C                  5.44876400   -1.42129900    1.36933400
 H                  6.11724500   -1.35984300    2.23556900
 C                  4.11627200   -0.99810700    1.49376900
 H                  3.76800200   -0.59311600    2.44746100
 C                  1.21521500    0.19986900    2.09120700
 C                  1.37165400   -0.64372700    3.21097500
 H                  1.73448100   -1.66909600    3.09329400
 C                  1.06333000   -0.17237900    4.49342400
 H                  1.19507800   -0.83224100    5.35823300
 C                  0.57776300    1.13313900    4.66873300
 H                  0.32838300    1.49531700    5.67224600
 C                  0.38699300    1.96222100    3.55464400
 H                 -0.02336000    2.97002500    3.67802500
 C                  0.69762300    1.49595000    2.27129600
 H                  0.52178500    2.13082100    1.40111700
 C                  2.87560200    1.68447800   -0.77125300
 C                  3.63552200    1.64106900   -1.95871300
 H                  3.29797300    1.01339700   -2.78963000
 C                  4.82404000    2.36941800   -2.07464700
 H                  5.39379500    2.31887900   -3.01094700
 C                  5.31556600    3.14437500   -1.00283100
 C                  4.56342900    3.16205300    0.18708100
 H                  4.92149500    3.74731900    1.04305000
 C                  3.35963600    2.45149300    0.30463700
 H                  2.80087800    2.48580600    1.24292400
 C                  6.59929200    3.92707900   -1.14074800
 H                  6.46971800    4.78194700   -1.83184100
 H                  7.40841600    3.29996600   -1.55740200
 H                  6.93732000    4.32800600   -0.17049600
 N                 -1.15986200    1.31827000   -0.96484600
 N                  1.66594500    0.92584300   -0.67084700
 Si                 0.33095900    0.92071800   -1.87618500
 P                 -1.78138100   -0.00844800   -0.06061400
 P                  1.53688300   -0.41054500    0.39712100
 Ir                -0.19348600   -1.77422400   -0.33132800
 C                 -0.39230900   -3.58310900    1.49060900
 C                  0.83607000   -3.44330500    0.83667600
 C                  1.07905900   -3.57650300   -0.58215500
 C                 -1.64050400   -3.23629900   -1.55469800
 C                 -2.07281300   -3.30715700   -0.23903700
 H                 -0.43451800   -3.31656400    2.55282900
 C                 -1.61383100   -4.23841800    0.86428200
 H                  1.67068500   -3.07941800    1.45070900
 H                  2.11465500   -3.35210200   -0.85520100
 C                  0.45343100   -4.68167700   -1.44648300
 C                 -0.72908200   -4.19130300   -2.28918500
 H                 -2.22965500   -2.56498500   -2.19129000
 H                 -2.91240200   -2.66114900    0.03544000
 H                 -1.40162700   -5.25705200    0.50056100
 H                 -2.41332200   -4.31970200    1.61590700
 H                  1.22985100   -5.08213800   -2.12062700
 H                  0.15278300   -5.52990200   -0.80891000
 H                 -1.32941400   -5.04298900   -2.66995200
 H                 -0.34940300   -3.66372800   -3.18123200
106
XII+
 C                  0.23750000    1.94167200   -3.22244500
 H                  1.15000200    2.45487700   -3.57479200
 H                 -0.63276000    2.47124000   -3.65185700
 H                  0.25311800    0.90742300   -3.59442000
 C                  0.12671400    3.93012800   -1.00792700
 H                  0.06640900    4.19848600    0.05873300
 H                 -0.72483900    4.40036300   -1.52871400
 H                  1.05635500    4.36160900   -1.41852600
 C                  3.38478600   -0.39123500    0.66144700
 C                  3.79850300   -1.48232100   -0.12565700
 H                  3.05652800   -2.05894200   -0.68319800
 C                  5.15792000   -1.80508500   -0.23573800
 H                  5.46341000   -2.65605800   -0.85520500
 C                  6.12086500   -1.03650000    0.43581100
 H                  7.18453100   -1.28660400    0.34814500
 C                  5.71713100    0.05802600    1.21650800
 H                  6.46264100    0.67034800    1.73659900
 C                  4.35873800    0.38204800    1.32825400
 H                  4.06374800    1.24963500    1.92325300
 C                  1.44550900    1.00223900    2.28799200
 C                  2.02986700    0.52534600    3.48155900
 H                  2.69499300   -0.34439700    3.46621900
 C                  1.80315800    1.18622600    4.69763100
 H                  2.26692900    0.80398200    5.61399700
 C                  0.99929200    2.33631200    4.73984700
 H                  0.82447500    2.85109100    5.69127300
 C                  0.43429100    2.83109100    3.55482200
 H                 -0.18491800    3.73512200    3.57102300
 C                  0.65838800    2.16764400    2.34051100
 H                  0.21817100    2.55763100    1.42216900
 C                  2.79634600    1.98818900   -0.87181200
 C                  3.55675900    1.48496700   -1.94133400
 H                  3.17476300    0.62154300   -2.49589900
 C                  4.78906400    2.06623500   -2.26495600
 H                  5.37522300    1.65713800   -3.09707000
 C                  5.29399000    3.16095900   -1.53279200
 C                  4.51230300    3.66615200   -0.47290100
 H                  4.87872800    4.52167700    0.10773500
 C                  3.27972300    3.08894000   -0.14209000
 H                  2.69032500    3.47927800    0.69311600
 C                  6.64566500    3.75346500   -1.85014800
 H                  6.92502200    3.58850500   -2.90473500
 H                  7.43113100    3.28497800   -1.22519900
 H                  6.67155300    4.83776800   -1.64541500
 C                 -2.76741800   -1.02233700   -1.44082000
 C                 -2.61610100   -0.64314300   -2.78674700
 H                 -1.92908200    0.16341500   -3.04877000
 C                 -3.32961300   -1.30565900   -3.79571000
 H                 -3.20149300   -0.99654000   -4.83926900
 C                 -4.19338100   -2.36223400   -3.47153100
 H                 -4.75011000   -2.88082600   -4.26041200
 C                 -4.33699300   -2.75757000   -2.13159500
 H                 -5.00506900   -3.58514900   -1.86752900
 C                 -3.62438000   -2.09596800   -1.12257100
 H                 -3.74188700   -2.42349000   -0.08619700
 C                 -2.95456800    0.18133200    1.20488500
 C                 -4.34761900    0.11683500    1.00979200
 H                 -4.76073900   -0.25934600    0.07129200
 C                 -5.22317900    0.56764800    2.00929300
 H                 -6.30465900    0.51093700    1.84124700
 C                 -4.72231600    1.09891500    3.20655500
 H                 -5.41023700    1.44848000    3.98480900
 C                 -3.33463600    1.20154200    3.39203200
 H                 -2.92602000    1.64513300    4.30697900
 C                 -2.46189200    0.75588300    2.39400500
 H                 -1.38801000    0.90442500    2.52659700
 C                 -2.47301800    2.31992800   -0.66078000
 C                 -3.37212200    2.41196700   -1.73902900
 H                 -3.24391300    1.77031400   -2.61204000
 C                 -4.43834900    3.32059700   -1.70103700
 H                 -5.12721900    3.37072800   -2.55332400
 C                 -4.64181200    4.16682700   -0.59247500
 C                 -3.72279800    4.08203400    0.47253500
 H                 -3.84595100    4.73128300    1.34773600
 C                 -2.65656900    3.17675400    0.43929000
 H                 -1.96243500    3.12942400    1.27988000
 C                 -5.80592400    5.12681300   -0.55777600
 H                 -5.80191500    5.73877000    0.35944000
 H                 -6.76802500    4.58289600   -0.60233200
 H                 -5.78522200    5.80922700   -1.42757200
 N                  1.54605200    1.35046000   -0.51891900
 N                 -1.36343000    1.37281000   -0.66894100
 Si                 0.14073600    2.07662700   -1.35229600
 P                  1.60975300    0.10688100    0.67692500
 P                 -1.74354300   -0.23125800   -0.12999500
 I                  0.73114100   -1.64565300   -2.34120200
 Ir                 0.06567000   -1.68873400    0.35941400
 C                  0.33932400   -3.91448900   -0.04110900
 C                 -1.05663700   -3.64732200    0.13499000
 C                  1.35353800   -3.75167400    0.91755500
 C                 -0.85730300   -1.95467200    2.44743000
 C                  0.49456600   -2.29446100    2.56306400
 H                  0.68944700   -4.09049400   -1.06448400
 H                 -1.62231400   -3.68441600   -0.80304700
 C                 -1.84303200   -4.04983600    1.38552500
 H                  2.38885700   -3.82007800    0.56928300
 C                  1.11451700   -3.65999500    2.41114100
 C                 -2.03491800   -2.89553300    2.37639400
 H                 -1.09351400   -0.96157000    2.83349600
 H                  1.15786400   -1.52603600    2.96049900
 H                 -2.83102500   -4.42787300    1.07301300
 H                 -1.34328700   -4.90251800    1.87429700
 H                  0.47849800   -4.47286800    2.79576100
 H                  2.07279000   -3.69309700    2.94899800
 H                 -2.24837300   -3.27054600    3.39744400
 H                 -2.91462000   -2.29482600    2.08972100
104
XIII+
 C                  0.14178300   -0.87963300   -2.27962100
 H                  1.05864000   -1.31526500   -2.71274700
 H                 -0.69233100   -1.09647800   -2.96580900
 C                  0.58503700    2.22074900   -3.19485000
 H                 -0.38718500    2.42527500   -3.67784700
 H                  1.28886700    1.86468200   -3.96552500
 H                  0.97056000    3.16482600   -2.77560600
 C                 -3.43366000   -0.34727500   -0.80644100
 C                 -3.56039000   -0.33394000   -2.21111900
 H                 -2.70477800   -0.04796500   -2.83125400
 C                 -4.78464600   -0.65073000   -2.81378100
 H                 -4.87408800   -0.62953000   -3.90593800
 C                 -5.89431200   -0.98762400   -2.02042600
 H                 -6.85220700   -1.23428000   -2.49247900
 C                 -5.77450100   -1.00066200   -0.62255700
 H                 -6.63879200   -1.25517800    0.00163700
 C                 -4.55027900   -0.68106000   -0.01497000
 H                 -4.46610800   -0.68891000    1.07675100
 C                 -2.23138400    0.51557400    1.64202300
 C                 -2.87347600    1.73918000    1.92854500
 H                 -3.08242100    2.45879600    1.13494500
 C                 -3.25640400    2.03535500    3.24366300
 H                 -3.74399300    2.99306400    3.45990700
 C                 -3.02824700    1.11174100    4.27611200
 H                 -3.33169600    1.34855000    5.30246100
 C                 -2.40738400   -0.11280300    3.99055700
 H                 -2.21732800   -0.83667400    4.79058900
 C                 -2.00552300   -0.40581000    2.68135500
 H                 -1.49881700   -1.34743400    2.45353000
 C                 -1.66273000    2.65627800   -0.91233100
 C                 -0.83143300    3.69570700   -0.45144600
 H                  0.19469900    3.47013400   -0.14346500
 C                 -1.30206600    5.01472200   -0.38520400
 H                 -0.63242200    5.80335200   -0.02069100
 C                 -2.61812100    5.34082000   -0.76395400
 C                 -3.43898700    4.29520600   -1.23878100
 H                 -4.46549800    4.51870100   -1.55559900
 C                 -2.97203100    2.97883000   -1.32735100
 H                 -3.62894300    2.19157700   -1.70396600
 C                 -3.14113200    6.75467400   -0.68005900
 H                 -3.43967600    7.12844200   -1.67748000
 H                 -2.38455000    7.44438900   -0.27025600
 H                 -4.03954200    6.80980000   -0.03754700
 C                  3.24805900   -1.07170800    0.38846300
 C                  3.74032500   -1.53810400   -0.84976600
 H                  3.08551100   -1.55111600   -1.72613500
 C                  5.07022000   -1.95709900   -0.96961200
 H                  5.44115100   -2.31635900   -1.93609600
 C                  5.92621600   -1.90614100    0.14304400
 H                  6.96807000   -2.23320200    0.04943200
 C                  5.44876400   -1.42129900    1.36933400
 H                  6.11724500   -1.35984300    2.23556900
 C                  4.11627200   -0.99810700    1.49376900
 H                  3.76800200   -0.59311600    2.44746100
 C                  1.21521500    0.19986900    2.09120700
 C                  1.37165400   -0.64372700    3.21097500
 H                  1.73448100   -1.66909600    3.09329400
 C                  1.06333000   -0.17237900    4.49342400
 H                  1.19507800   -0.83224100    5.35823300
 C                  0.57776300    1.13313900    4.66873300
 H                  0.32838300    1.49531700    5.67224600
 C                  0.38699300    1.96222100    3.55464400
 H                 -0.02336000    2.97002500    3.67802500
 C                  0.69762300    1.49595000    2.27129600
 H                  0.52178500    2.13082100    1.40111700
 C                  2.87560200    1.68447800   -0.77125300
 C                  3.63552200    1.64106900   -1.95871300
 H                  3.29797300    1.01339700   -2.78963000
 C                  4.82404000    2.36941800   -2.07464700
 H                  5.39379500    2.31887900   -3.01094700
 C                  5.31556600    3.14437500   -1.00283100
 C                  4.56342900    3.16205300    0.18708100
 H                  4.92149500    3.74731900    1.04305000
 C                  3.35963600    2.45149300    0.30463700
 H                  2.80087800    2.48580600    1.24292400
 C                  6.59929200    3.92707900   -1.14074800
 H                  6.46971800    4.78194700   -1.83184100
 H                  7.40841600    3.29996600   -1.55740200
 H                  6.93732000    4.32800600   -0.17049600
 N                 -1.15986200    1.31827000   -0.96484600
 N                  1.66594500    0.92584300   -0.67084700
 Si                 0.33095900    0.92071800   -1.87618500
 P                 -1.78138100   -0.00844800   -0.06061400
 P                  1.53688300   -0.41054500    0.39712100
 Ir                -0.19348600   -1.77422400   -0.33132800
 C                 -0.39230900   -3.58310900    1.49060900
 C                  0.83607000   -3.44330500    0.83667600
 C                  1.07905900   -3.57650300   -0.58215500
 C                 -1.64050400   -3.23629900   -1.55469800
 C                 -2.07281300   -3.30715700   -0.23903700
 H                 -0.43451800   -3.31656400    2.55282900
 C                 -1.61383100   -4.23841800    0.86428200
 H                  1.67068500   -3.07941800    1.45070900
 H                  2.11465500   -3.35210200   -0.85520100
 C                  0.45343100   -4.68167700   -1.44648300
 C                 -0.72908200   -4.19130300   -2.28918500
 H                 -2.22965500   -2.56498500   -2.19129000
 H                 -2.91240200   -2.66114900    0.03544000
 H                 -1.40162700   -5.25705200    0.50056100
 H                 -2.41332200   -4.31970200    1.61590700
 H                  1.22985100   -5.08213800   -2.12062700
 H                  0.15278300   -5.52990200   -0.80891000
 H                 -1.32941400   -5.04298900   -2.66995200
 H                 -0.34940300   -3.66372800   -3.18123200
117
TS_4-8+
 C                 -0.22799400    0.12503700   -2.07624000
 H                  0.22905300    1.06274900   -2.44141200
 H                  0.10836000   -0.70147800   -2.72480300
 C                 -3.21583900    0.53861600   -3.36198100
 H                 -3.20702700   -0.34939600   -4.01879000
 H                 -2.89506000    1.41686600   -3.94812800
 H                 -4.25221700    0.70871800   -3.02225300
 C                 -0.68096700   -3.43469300   -0.65253200
 C                 -0.47802500   -3.59081200   -2.03881800
 H                 -0.85408800   -2.82613600   -2.72664700
 C                  0.20123200   -4.71176200   -2.53480600
 H                  0.35021200   -4.82329800   -3.61545500
 C                  0.69131900   -5.68932300   -1.65167000
 H                  1.22607500   -6.56396800   -2.03992200
 C                  0.48845100   -5.54200100   -0.26993900
 H                  0.86353800   -6.30277500    0.42502800
 C                 -0.19501200   -4.42263900    0.22824300
 H                 -0.34120500   -4.31265600    1.30842200
 C                 -2.22299900   -2.36606900    1.50965900
 C                 -3.11820200   -3.45886900    1.48731100
 H                 -3.27585300   -4.01959500    0.56211900
 C                 -3.80314300   -3.83599400    2.64962000
 H                 -4.50402400   -4.67859400    2.61742500
 C                 -3.58535900   -3.14427100    3.85406300
 H                 -4.11637700   -3.44643900    4.76453800
 C                 -2.68326300   -2.07177200    3.88867000
 H                 -2.50802300   -1.52391800    4.82094600
 C                 -2.01179900   -1.68129700    2.72030000
 H                 -1.33140900   -0.82824200    2.74608400
 C                 -3.81625000   -1.86769300   -1.24276800
 C                 -4.94911600   -1.16096700   -0.79131400
 H                 -4.81482900   -0.16342500   -0.36113700
 C                 -6.22996500   -1.72131300   -0.88416600
 H                 -7.09337700   -1.14904100   -0.52192800
 C                 -6.42655100   -3.01022500   -1.41889800
 C                 -5.28896800   -3.70996500   -1.87303600
 H                 -5.40972100   -4.71392700   -2.29963400
 C                 -4.00754200   -3.14909800   -1.79983300
 H                 -3.14074500   -3.70965000   -2.16107300
 C                 -7.80783400   -3.61046500   -1.53384900
 H                 -8.23024100   -3.44238600   -2.54399000
 H                 -8.50697000   -3.16115700   -0.80766800
 H                 -7.78954400   -4.70236000   -1.36982000
 C                 -0.30112100    3.32070900    0.34514600
 C                  0.89717300    3.51627500   -0.36577500
 H                  1.42946100    2.64401000   -0.75193600
 C                  1.39648100    4.81028800   -0.57476200
 H                  2.33359000    4.94942400   -1.12667700
 C                  0.69893500    5.92167000   -0.07539600
 H                  1.08852400    6.93378000   -0.23705400
 C                 -0.50030200    5.73413600    0.63158100
 H                 -1.05337600    6.59912900    1.01643200
 C                 -1.00065800    4.44158200    0.83945000
 H                 -1.94470700    4.30553600    1.37610100
 C                 -1.93060400    1.69119100    2.04205900
 C                 -1.33826300    2.23212800    3.20276000
 H                 -0.35082400    2.70373900    3.14710100
 C                 -2.01872300    2.19046300    4.42890900
 H                 -1.54983400    2.61518200    5.32434800
 C                 -3.29982500    1.61932900    4.50732200
 H                 -3.83256400    1.59365000    5.46502700
 C                 -3.89029400    1.07476500    3.35645800
 H                 -4.88069200    0.60866600    3.41186500
 C                 -3.20381800    1.09910400    2.13608600
 H                 -3.63982700    0.63491200    1.24824800
 C                 -2.99102700    2.80659700   -1.07202300
 C                 -2.47488800    3.72732900   -2.00904200
 H                 -1.50602700    3.51554200   -2.47424400
 C                 -3.17025700    4.89899500   -2.32187200
 H                 -2.74451900    5.60073200   -3.05035500
 C                 -4.40395700    5.20109200   -1.70565100
 C                 -4.91559200    4.27707500   -0.77469900
 H                 -5.87493100    4.48268900   -0.28332200
 C                 -4.22433800    3.09599100   -0.46112400
 H                 -4.64148200    2.39716200    0.26838300
 C                 -5.14172500    6.47459500   -2.04511600
 H                 -6.06325200    6.58258300   -1.44876900
 H                 -5.42322700    6.49943100   -3.11483400
 H                 -4.50877300    7.36298200   -1.86230200
 C                  2.40586600    0.37648000   -0.57509900
 H                  2.44662200    1.02293900   -1.46365000
 C                  2.20273000   -1.02911500   -0.90969200
 H                  2.08162200   -1.25816100   -1.97748200
 C                  2.67150800   -2.19205800   -0.12259800
 H                  3.81251000   -2.42179000   -0.39765300
 H                  2.19250300   -3.12180900   -0.47211500
 C                  2.59858000   -2.04416900    1.40036800
 H                  2.58750500   -3.04374100    1.86590100
 H                  3.49387800   -1.52862600    1.78570200
 C                  1.34695000   -1.28361400    1.81250400
 H                  0.56785400   -1.89644600    2.27609400
 C                  1.30415400    0.09873900    2.04926800
 H                  0.51419900    0.44629000    2.72660900
 C                  2.47714000    1.05202600    1.90013700
 H                  3.14430000    0.96164700    2.78350000
 H                  2.06859700    2.07715200    1.93125400
 C                  3.27347500    0.87281600    0.59009100
 H                  3.72202200    1.84229800    0.31225100
 H                  4.13992400    0.20943900    0.75132400
 N                 -2.52084000   -1.28712500   -1.13086300
 N                 -2.25502500    1.62152900   -0.75909500
 Si                -2.06199500    0.26219500   -1.91071000
 P                 -1.31964000   -1.83263700   -0.00590200
 P                 -1.00922700    1.61973600    0.45203800
 Ir                 0.40253300   -0.22990500   -0.02929500
 C                  5.32948100   -2.06320500   -0.56973900
 O                  7.26498200   -1.40574900   -0.79245600
 S                  7.29019800    0.02585000   -0.22263400
 O                  6.62859000    1.02207900   -1.09612900
 O                  6.98985900    0.08670600    1.22770900
 C                  9.14436000    0.39071700   -0.36229000
 F                  9.38005400    1.62873400    0.09679300
 F                  9.85154800   -0.48361300    0.36566700
 F                  9.54245900    0.31884200   -1.63939300
 H                  5.45019200   -2.02279300    0.51267800
 H                  4.98264500   -1.18965100   -1.12305700
 H                  5.56964000   -2.98283100   -1.10809000
113
TS_VI_VII
 P                 -1.66054600   -0.33042600    0.32562300
 C                 -1.95055800   -0.56292900    2.12918500
 C                 -1.41611300   -1.71931500    2.72861400
 H                 -0.79636400   -2.38438900    2.11769300
 C                 -1.65753700   -1.99420000    4.08051300
 H                 -1.22881400   -2.89375700    4.53595600
 C                 -2.42506400   -1.10819200    4.85094700
 H                 -2.60428100   -1.31529100    5.91267600
 C                 -2.96184900    0.04654500    4.25912000
 H                 -3.56660500    0.74015200    4.85545000
 C                 -2.73916400    0.31581800    2.90129300
 H                 -3.18729600    1.20309000    2.44827400
 C                 -3.35483500   -0.56012500   -0.36694400
 C                 -4.32461800   -1.34496500    0.28632400
 H                 -4.11197700   -1.76998000    1.27322500
 C                 -5.57174900   -1.57468800   -0.31716100
 H                 -6.32143200   -2.18405100    0.20141200
 C                 -5.86051900   -1.01951200   -1.57302000
 H                 -6.83648000   -1.19545100   -2.04072100
 C                 -4.89663300   -0.23059000   -2.22417900
 H                 -5.11557200    0.21920700   -3.19990400
 C                 -3.64787100   -0.00365900   -1.63047300
 H                 -2.92175500    0.63646100   -2.14498400
 N                 -1.27192800    1.31204800    0.00134400
 C                 -1.91858800    2.42639700    0.62136000
 C                 -1.81631800    4.35589400    2.12049200
 H                 -1.22723700    4.99029000    2.79463300
 C                 -3.17896600    4.64211500    1.91180100
 C                 -3.89117700    3.80803400    1.02386700
 H                 -4.95065500    4.01416100    0.82470900
 C                 -3.27537500    2.72938200    0.37816900
 H                 -3.84827600    2.10894400   -0.31365700
 P                  1.68917400   -0.47665300    0.38577300
 C                  3.43861100   -0.87871200   -0.03367400
 C                  3.78055400   -0.82990000   -1.40228600
 H                  3.00679100   -0.61135000   -2.14505300
 C                  5.10495100   -1.02362300   -1.81269700
 H                  5.35500600   -0.98056100   -2.87903300
 C                  6.10895600   -1.26070900   -0.85919200
 H                  7.14666200   -1.41149900   -1.17885400
 C                  5.78045500   -1.28791800    0.50407800
 H                  6.56160300   -1.45201700    1.25558600
 C                  4.45304100   -1.09133700    0.91757400
 H                  4.21891800   -1.08409400    1.98554100
 C                  1.59304300   -0.52410700    2.21870300
 C                  1.97556700   -1.67260600    2.94387800
 H                  2.40108300   -2.53949400    2.42920600
 C                  1.80411800   -1.71885100    4.33377100
 H                  2.11274000   -2.61357800    4.88690600
 C                  1.22640000   -0.63442200    5.01350300
 H                  1.08200400   -0.67962300    6.09891900
 C                  0.80904800    0.49331000    4.29266700
 H                  0.32586100    1.33182300    4.80654300
 C                  0.98956300    0.54541400    2.90482700
 H                  0.64398300    1.41082400    2.33760000
 N                  1.60028100    1.16715600   -0.11945600
 C                  4.45375300    3.32908100   -1.21318400
 H                  4.88323800    3.68908200   -2.15679000
 C                  5.05992400    3.69027100    0.00847900
 C                  4.48318200    3.19278000    1.19288600
 H                  4.93051300    3.45305800    2.16063000
 C                  3.34202100    2.37748000    1.16751300
 H                  2.91683400    2.01046900    2.10492900
 Si                 0.12667800    1.52287000   -1.11250100
 C                  0.01191100    0.33511600   -2.50571100
 H                 -0.18994500    1.26365300   -3.59297800
 H                 -0.91686600   -0.21118300   -2.71695300
 H                  0.91684500   -0.20173300   -2.82935400
 C                  0.16861300    3.34996900   -1.54597500
 H                  0.80356300    3.51842400   -2.43027500
 H                  0.53218300    3.97683800   -0.71593800
 H                 -0.85898300    3.65714200   -1.80492900
 C                 -1.19734200    3.26683400    1.49162100
 H                 -0.13668800    3.06860000    1.67127600
 C                  2.74279900    2.02010800   -0.05598300
 C                  3.32888100    2.49811600   -1.24774900
 H                  2.90069200    2.19729100   -2.20988100
 Ir                -0.01085600   -1.74050300   -0.62625200
 C                 -3.85755200    5.80890600    2.58925400
 H                 -4.15098700    6.58102700    1.85252300
 H                 -4.78339900    5.49127800    3.10329500
 H                 -3.19784000    6.28661300    3.33308800
 C                  6.30091900    4.55101000    0.03354900
 H                  7.19303200    3.96994000   -0.27152800
 H                  6.21750000    5.40052000   -0.66809000
 H                  6.49600600    4.95347100    1.04218300
 C                  1.33490000   -3.17208500   -1.61749400
 H                  2.25353400   -2.66687600   -1.93438700
 C                  1.25400200   -3.47660800   -0.22248100
 H                  2.14045400   -3.20264200    0.36679800
 C                 -1.46441100   -2.82841900   -1.88359900
 H                 -2.27876300   -2.14515700   -2.15521600
 C                 -1.52541500   -3.38361400   -0.57908900
 H                 -2.36802800   -3.05886900    0.04116400
 C                  0.65192300   -3.98673100   -2.71538500
 H                  0.59256100   -5.04756100   -2.41285800
 H                  1.28524900   -3.96934800   -3.61943600
 C                 -0.74752900   -3.44412900   -3.06895100
 H                 -1.37601100   -4.23804500   -3.52579900
 H                 -0.64633800   -2.65571400   -3.83636600
 C                  0.47335400   -4.61764900    0.39449700
 H                  0.41471900   -4.43199000    1.48252600
 H                  1.03303800   -5.57024600    0.27605300
 C                 -0.94738100   -4.73800900   -0.18210700
 H                 -1.61165100   -5.20111300    0.56802600
 H                 -0.95684100   -5.41241300   -1.05553400
 O                 -0.37441700    2.02990300   -4.54313500
 C                 -1.55679700    2.57587900   -4.46016500
 O                 -2.41052300    2.31817300   -3.60018200
 C                 -1.81548000    3.64090200   -5.52683700
 H                 -1.45673700    3.30510800   -6.51508700
 H                 -2.88711000    3.89223000   -5.57381100
 H                 -1.24754400    4.55350900   -5.26551400
113
TS_VIII-4
 P                 -1.54336000    0.75297800   -0.20256900
 C                 -1.98607200    1.48267600    1.42993400
 C                 -1.66706000    0.79850400    2.61594200
 H                 -1.15922900   -0.16530400    2.55051800
 C                 -1.99486500    1.34686500    3.86356500
 H                 -1.73751900    0.80151800    4.77765300
 C                 -2.63815100    2.59124400    3.93740800
 H                 -2.88852600    3.02477600    4.91304100
 C                 -2.96959500    3.27729500    2.75704400
 H                 -3.48097100    4.24589100    2.80720800
 C                 -2.65665700    2.72340500    1.50835200
 H                 -2.94510600    3.25411300    0.59687700
 C                 -3.16086500    0.80681300   -1.08707100
 C                 -4.38141700    0.67581200   -0.39746100
 H                 -4.39238300    0.65510600    0.69714900
 C                 -5.58721700    0.56250900   -1.10807600
 H                 -6.53202100    0.46001500   -0.56129300
 C                 -5.58353900    0.57928900   -2.51080400
 H                 -6.52561400    0.49216200   -3.06473400
 C                 -4.36707700    0.70670600   -3.20422000
 H                 -4.35747600    0.71994500   -4.30049900
 C                 -3.16355300    0.81424700   -2.49628200
 H                 -2.21500600    0.90054600   -3.03559600
 N                 -0.54182000    1.90314100   -0.99412400
 C                 -0.80586600    3.30819100   -0.94412400
 C                 -0.42412200    5.49422300    0.07320300
 H                  0.09307900    6.10476800    0.82397400
 C                 -1.35339000    6.10135500   -0.79532300
 C                 -1.99039700    5.28250500   -1.75089800
 H                 -2.70837400    5.72941600   -2.45023200
 C                 -1.71984900    3.90983900   -1.83109400
 H                 -2.22086300    3.29289700   -2.58176400
 P                  1.52043700   -0.38904600    0.55840700
 C                  2.93076100   -1.58227900    0.57522900
 C                  3.30527300   -2.12630900   -0.67203200
 H                  2.76155100   -1.83388800   -1.57378300
 C                  4.37534200   -3.02278200   -0.76901400
 H                  4.65071200   -3.43413200   -1.74734400
 C                  5.09404500   -3.38953100    0.38147500
 H                  5.93226900   -4.09231100    0.30779100
 C                  4.73876000   -2.84110900    1.62248200
 H                  5.30363300   -3.10722300    2.52391200
 C                  3.66716900   -1.93803900    1.71958500
 H                  3.42360700   -1.50057300    2.69175300
 C                  1.52245300    0.34935100    2.24083300
 C                  1.26810200   -0.47290900    3.35968800
 H                  1.11498900   -1.55006200    3.22363600
 C                  1.18033500    0.08393900    4.64184600
 H                  0.99167100   -0.56591200    5.50445700
 C                  1.30844100    1.47206400    4.82001600
 H                  1.22243900    1.90768200    5.82212900
 C                  1.52492600    2.29824200    3.70760200
 H                  1.60635900    3.38429400    3.83409000
 C                  1.63584100    1.73802200    2.42664400
 H                  1.81452600    2.37386000    1.55511500
 N                  2.13474100    0.83812400   -0.52170800
 C                  5.54138200    1.05572200   -2.07654700
 H                  5.99233700    0.89439400   -3.06401600
 C                  6.36095900    1.41574800   -0.99007300
 C                  5.73582400    1.57793200    0.26370000
 H                  6.34411100    1.84347500    1.13814700
 C                  4.35528600    1.41254200    0.42444200
 H                  3.91225200    1.53937800    1.41458500
 Si                 0.90646500    1.21715800   -1.79758600
 C                  0.43346900   -0.37225900   -2.60817400
 C                  1.55656500    2.63551000   -2.85429600
 H                  2.32151600    2.30362100   -3.57431600
 H                  1.98826100    3.43619900   -2.22795000
 H                  0.71204700    3.06591100   -3.42158800
 C                 -0.15842100    4.12079600    0.00459500
 H                  0.54250600    3.65760400    0.70235700
 C                  3.53309000    1.06221600   -0.66996000
 C                  4.16228500    0.86384600   -1.91793300
 H                  3.56885800    0.52147300   -2.77148500
 Ir                -0.53282900   -1.23045400   -0.28989200
 C                 -1.67784600    7.57272900   -0.69081800
 H                 -2.56343800    7.73562600   -0.04576900
 H                 -0.84233500    8.14244900   -0.24888800
 H                 -1.91298800    8.00693400   -1.67833900
 C                  7.84938400    1.61857700   -1.14834100
 H                  8.19323400    1.33052500   -2.15635000
 H                  8.12893600    2.67763600   -0.98755800
 H                  8.41769800    1.02389600   -0.40920200
 C                 -2.40546200   -2.29465900   -0.54476600
 H                 -3.18755800   -1.64779500   -0.96326400
 C                 -2.09764500   -2.10444100    0.86399900
 H                 -2.69798100   -1.34117100    1.38404400
 C                 -2.45808800   -3.68224300   -1.15058600
 H                 -2.18631300   -3.63806700   -2.22192400
 C                 -1.79104400   -3.27458800    1.77281600
 H                 -1.13535300   -2.93501600    2.59798400
 C                 -3.85737500   -4.30554200   -1.05275800
 H                 -4.57227500   -3.65453500   -1.60201800
 H                 -3.86348100   -5.25433100   -1.63122100
 C                 -3.05156800   -3.87664500    2.41188300
 H                 -3.50921400   -3.10252600    3.06610600
 H                 -2.73873900   -4.67052600    3.12352200
 C                 -4.49357700   -4.61077000    0.28360200
 C                 -4.18451600   -4.45160500    1.59110000
 H                 -1.72999500   -4.35778400   -0.67600900
 H                 -1.22115800   -4.04960400    1.23659400
 H                 -5.47577100   -5.09013300    0.12981900
 H                 -4.97088900   -4.83186300    2.26592600
 O                  0.42360800   -3.19987800   -0.38252100
 C                  0.73041600   -3.68992800   -1.50119700
 O                  0.61316300   -3.05190300   -2.61179700
 C                  1.24403400   -5.10425400   -1.56936100
 H                  2.10564900   -5.16283300   -2.25401900
 H                  1.52207900   -5.46331000   -0.56795500
 H                  0.44527900   -5.75023100   -1.97740100
 H                  0.36962900   -1.92415900   -2.39312000
 H                 -0.38190800   -0.23955800   -3.34311600
 H                  1.33637600   -0.68502300   -3.17659800
106
TS_IX+-XI+
 C                  0.49145900   -0.27493000   -2.44163900
 H                  0.68874100   -1.24312100   -2.92953700
 H                 -0.04629400    0.36686300   -3.15764500
 C                  3.44524800    1.04839300   -2.78121100
 H                  3.16728200    2.02641800   -3.21264500
 H                  3.63452000    0.34398000   -3.60809100
 H                  4.37607500    1.17274100   -2.20343500
 C                 -1.24648700    2.86202100   -1.11782300
 C                 -1.02454200    3.08743800   -2.49253200
 H                 -0.18635800    2.59800300   -2.99793200
 C                 -1.86081600    3.95328400   -3.20720400
 H                 -1.67757100    4.12847600   -4.27328200
 C                 -2.92853300    4.59710200   -2.55833900
 H                 -3.58321000    5.27359700   -3.11937300
 C                 -3.15064800    4.37817000   -1.19074700
 H                 -3.97619300    4.88482600   -0.67831200
 C                 -2.31189500    3.51508900   -0.46878800
 H                 -2.48389000    3.36074500    0.60157100
 C                 -0.34420500    2.15597600    1.51443500
 C                  0.17673700    3.39708900    1.94267300
 H                  0.71048900    4.04824100    1.24780800
 C                 -0.00242600    3.80957000    3.26938200
 H                  0.41392100    4.76968500    3.59497800
 C                 -0.72072800    3.00867000    4.17107400
 H                 -0.86368800    3.33883800    5.20631300
 C                 -1.25353600    1.78467000    3.74335700
 H                 -1.80915200    1.14865300    4.44028200
 C                 -1.06010700    1.35644600    2.42424100
 H                 -1.45307600    0.38874600    2.10942400
 C                  2.20576200    3.01687600   -0.52991900
 C                  3.41463400    2.85150300    0.17123300
 H                  3.71891300    1.85088900    0.49378900
 C                  4.23573900    3.95315600    0.45038000
 H                  5.17320200    3.79563500    0.99740800
 C                  3.87324500    5.25391900    0.05226100
 C                  2.66583100    5.40638200   -0.66287500
 H                  2.36268300    6.40507600   -1.00111500
 C                  1.84976300    4.31030600   -0.96467700
 H                  0.92543500    4.45809800   -1.52771600
 C                  4.73910400    6.45003000    0.36580000
 H                  5.65288300    6.15923200    0.91006800
 H                  4.19136800    7.18547800    0.98417100
 H                  5.04250800    6.97488500   -0.55914100
 C                  1.54454300   -3.20026200    0.28963400
 C                  1.76023400   -3.75066700   -0.99285000
 H                  1.70924600   -3.10942700   -1.87766900
 C                  2.08067100   -5.10478100   -1.14049600
 H                  2.24800700   -5.51615100   -2.14222900
 C                  2.19970700   -5.92620300   -0.00746400
 H                  2.45131800   -6.98673600   -0.12144700
 C                  2.01250700   -5.38014000    1.27071400
 H                  2.12577900   -6.00951500    2.16072100
 C                  1.69259700   -4.02204900    1.42289000
 H                  1.58050800   -3.60792000    2.42795200
 C                  1.24999000   -0.92082300    2.12265000
 C                  0.38192100   -1.54155400    3.04594800
 H                 -0.30989300   -2.32565100    2.71905700
 C                  0.38349900   -1.14003700    4.38759500
 H                 -0.28473900   -1.63424600    5.10173500
 C                  1.21842400   -0.09322900    4.81080800
 H                  1.20621700    0.22832600    5.85813000
 C                  2.04019600    0.56303300    3.88342000
 H                  2.66479300    1.40650500    4.19721400
 C                  2.05537900    0.15244300    2.54396000
 H                  2.68038700    0.67537900    1.81755100
 C                  3.83991100   -1.34972700   -0.40201200
 C                  4.45414200   -1.84297900   -1.57166000
 H                  3.92975400   -1.76945400   -2.52941200
 C                  5.71235500   -2.45344200   -1.51929500
 H                  6.16451800   -2.82496900   -2.44727600
 C                  6.39286700   -2.62554500   -0.29651300
 C                  5.75793100   -2.15927900    0.87105800
 H                  6.25162700   -2.28885800    1.84215400
 C                  4.50818600   -1.52586700    0.82492800
 H                  4.04602300   -1.17978300    1.75214500
 C                  7.75717600   -3.27018400   -0.24793200
 H                  7.97593700   -3.68245000    0.75186500
 H                  8.55012300   -2.53313600   -0.48165000
 H                  7.84587700   -4.08451000   -0.98847500
 C                 -1.74607400   -2.80646800   -0.53771400
 H                 -1.02953300   -3.31268400    0.12017500
 C                 -1.36038300   -2.60467500   -1.85287900
 H                 -0.39114200   -3.03777300   -2.12246300
 C                 -2.23094000   -2.19528900   -3.01771200
 H                 -2.74097000   -3.09478400   -3.41882200
 H                 -1.56229700   -1.84390000   -3.82197400
 C                 -3.24312000   -1.09212900   -2.67968300
 H                 -3.56082800   -0.60472000   -3.61668400
 H                 -4.16169600   -1.52145400   -2.24627100
 C                 -2.68979100   -0.01509800   -1.74030300
 H                 -2.62078600    0.98022000   -2.19112800
 C                 -2.94412800    0.00806300   -0.33087500
 H                 -2.99689400    0.99053900    0.15515100
 C                 -3.17619600   -1.09588000    0.52891600
 H                 -4.83306000   -0.92691200    0.61732800
 H                 -3.10095800   -0.91083900    1.60744400
 C                 -3.10902700   -2.55020700    0.06521900
 H                 -3.24777300   -3.20565200    0.93827900
 H                 -3.91575100   -2.78904200   -0.64643700
 N                  1.39074300    1.87305500   -0.81233600
 N                  2.54683500   -0.73967800   -0.47508500
 Si                 2.03465100    0.46354300   -1.70674600
 P                 -0.20157800    1.63697200   -0.23628200
 P                  1.18698700   -1.39814400    0.35895700
 Ir                -0.76688900   -0.57568400   -0.71804300
 I                 -6.58204300   -1.02761300    0.66238500
106
TS_XI+-6+
 C                 -0.74088900   -1.55821000    1.06244900
 H                 -1.58588200   -1.93264800    0.47024100
 H                 -0.13959700   -2.35330100    1.51762300
 C                 -0.99467900    0.80798000    3.27110300
 H                 -0.29609600    0.37419200    4.00843000
 H                 -2.01579900    0.49097400    3.53081400
 H                 -0.93093600    1.90638900    3.33725800
 C                  3.23445500   -1.38523500    0.85631300
 C                  2.85565100   -2.14021700    1.98584500
 H                  1.86617700   -1.99836900    2.43171300
 C                  3.75533800   -3.04401200    2.56508700
 H                  3.45355500   -3.62039800    3.44681900
 C                  5.04090900   -3.20376100    2.02125600
 H                  5.74479700   -3.91021700    2.47561300
 C                  5.42400700   -2.45198100    0.90036400
 H                  6.42847700   -2.56674900    0.47743700
 C                  4.52637500   -1.54416100    0.31772300
 H                  4.83302100   -0.95954000   -0.55557600
 C                  3.06096800    0.90826600   -0.84980500
 C                  3.90516900    1.83878500   -0.20546100
 H                  3.91714200    1.92339100    0.88246400
 C                  4.75130200    2.65581900   -0.96685100
 H                  5.39503600    3.38375900   -0.45989400
 C                  4.78576100    2.53704600   -2.36529700
 H                  5.45163200    3.17762500   -2.95483000
 C                  3.96661700    1.59591100   -3.00510600
 H                  3.98350900    1.49742300   -4.09581000
 C                  3.10510900    0.78992000   -2.25087700
 H                  2.45046700    0.06981900   -2.74429200
 C                  1.91826600    1.48259100    2.25821800
 C                  1.53924800    2.83881500    2.22315700
 H                  0.72735400    3.15529400    1.56157700
 C                  2.18916900    3.78409400    3.02517200
 H                  1.87631900    4.83417500    2.97519500
 C                  3.24478300    3.41207700    3.88241300
 C                  3.60626000    2.05008100    3.92126400
 H                  4.41633400    1.72631100    4.58624000
 C                  2.94836200    1.09398500    3.13567800
 H                  3.24829700    0.04554700    3.19023200
 C                  3.93525100    4.43197300    4.75500400
 H                  4.95595500    4.11100100    5.02399000
 H                  3.37716400    4.58132200    5.69978300
 H                  3.99657200    5.41488300    4.25632300
 C                 -2.64026100    0.48924200   -2.03574700
 C                 -3.56946300   -0.37980400   -1.42337500
 H                 -3.27062000   -0.99907300   -0.57286700
 C                 -4.89326800   -0.43035100   -1.87347000
 H                 -5.60433600   -1.10727300   -1.38726000
 C                 -5.30738600    0.39421200   -2.93238800
 H                 -6.34461400    0.35615300   -3.28398300
 C                 -4.39541700    1.27853200   -3.52646300
 H                 -4.71791500    1.94046100   -4.33796400
 C                 -3.06696100    1.33424200   -3.07789300
 H                 -2.37769900    2.05255400   -3.52884300
 C                 -0.03900100    1.86113900   -2.19988000
 C                  0.11785700    1.77642200   -3.59963400
 H                 -0.36477200    0.97912700   -4.17295900
 C                  0.89446600    2.72664800   -4.27489400
 H                  1.00532400    2.65925500   -5.36276200
 C                  1.53483700    3.75257400   -3.56182600
 H                  2.14897500    4.48792500   -4.09311900
 C                  1.40796000    3.81944800   -2.16725600
 H                  1.92915400    4.59757400   -1.59978300
 C                  0.62946500    2.87430700   -1.48859100
 H                  0.54972300    2.90840700   -0.40106000
 C                 -2.44426200    2.03798500    0.52911800
 C                 -3.55547700    1.57756600    1.26285200
 H                 -3.56713900    0.55211900    1.64796700
 C                 -4.65262200    2.41548500    1.49149300
 H                 -5.50179200    2.03535600    2.07263500
 C                 -4.69513700    3.72563100    0.97119100
 C                 -3.58607100    4.16834900    0.22381200
 H                 -3.58692100    5.18248500   -0.19427300
 C                 -2.47277800    3.34412000    0.00762200
 H                 -1.62655700    3.71738800   -0.57439700
 C                 -5.90367700    4.60622400    1.17880400
 H                 -5.64806600    5.67539100    1.08438200
 H                 -6.35878900    4.44097800    2.17092800
 H                 -6.68358400    4.38579400    0.42395200
 N                  1.25129000    0.53425200    1.41018700
 N                 -1.33025000    1.16195100    0.29597700
 Si                -0.49698900    0.22654600    1.57253900
 P                  1.99893500   -0.25940000    0.08287600
 P                 -0.97295600    0.59198700   -1.28012700
 Ir                 0.24320200   -1.36686900   -1.06840000
 C                  0.84793000   -1.88841500   -3.29724300
 C                 -0.55398400   -1.87359400   -3.08667400
 C                 -1.26871800   -2.71307700   -2.18495200
 C                  1.04594300   -3.67512500   -0.56814900
 C                  1.88866700   -3.15474500   -1.53136900
 H                  1.25290400   -1.09717400   -3.93650800
 C                  1.72475300   -3.10427200   -3.03730400
 H                 -1.10626600   -1.04162100   -3.54110300
 H                 -2.31046000   -2.40888300   -2.04028800
 C                 -1.01757100   -4.20711900   -1.97625200
 C                 -0.18310400   -4.53145900   -0.73432600
 H                  1.44583200   -3.63059600    0.45292200
 H                  2.83339700   -2.73986900   -1.16683000
 H                  1.29983900   -4.02698700   -3.46256600
 H                  2.71165800   -2.95205900   -3.49815800
 H                 -1.99590400   -4.70784700   -1.88441900
 H                 -0.54703000   -4.63205100   -2.87739300
 H                  0.13332800   -5.59459100   -0.74342200
 H                 -0.80406600   -4.41414100    0.17088500
 H                 -1.79958800   -1.79636800    2.04890500
 I                 -3.21279400   -2.37173400    3.17063700
2
HI
I                  0.00000000    0.00000000    0.03018500
H                  0.00000000    0.00000000   -1.59981500
5
CH4
 C                  0.00000000    0.00000000    0.00000000
 H                  0.63635900    0.63635900    0.63635900
 H                 -0.63635900   -0.63635900    0.63635900
 H                 -0.63635900    0.63635900   -0.63635900
 H                  0.63635900   -0.63635900   -0.63635900
7
CH3COO-
 C                  0.20749500    0.00035600   -0.00004700
 O                  0.81306600   -1.10583200    0.00001300
 O                  0.70918600    1.15867200    0.00001500
 C                 -1.35985900   -0.05098900    0.00002000
 H                 -1.75653600    0.48400300    0.88559300
 H                 -1.75647700    0.48228300   -0.88661600
 H                 -1.75082500   -1.08521000    0.00096600
8
CF3SO3-
 C                  0.96498100    0.00017000    0.00000400
 S                 -0.93143600    0.00021300   -0.00000300
 O                 -1.25633700   -0.73123700   -1.25791100
 O                 -1.25637100   -0.72424000    1.26194100
 O                 -1.25747700    1.45493400   -0.00404100
 F                  1.45403000   -1.25971700    0.00355300
 F                  1.45490700    0.63292700    1.08883000
 F                  1.45490500    0.62678000   -1.09237200
8
CH3COOH
 C                 -0.09322500    0.12307200    0.00005000
 O                 -0.64345400    1.20705300   -0.00009700
 O                 -0.78174100   -1.04521000    0.00000800
 H                 -1.73095300   -0.81212400   -0.00005500
 C                  1.39844500   -0.11163100    0.00004700
 H                  1.68635600   -0.70101700    0.88821300
 H                  1.68631900   -0.70144200   -0.88784600
 H                  1.92852700    0.85120300   -0.00018200
9
CF3SO3H
 C                  1.02564900   -0.00164000    0.00000100
 S                 -0.87204300   -0.14207100    0.00000100
 O                 -1.28737900   -0.72510100   -1.27752400
 O                 -1.28738500   -0.72505700    1.27754400
 O                 -1.10690300    1.48508400   -0.00002600
 H                 -2.07105200    1.66059400   -0.00000600
 F                  1.50452700   -1.24517800    0.00001700
 F                  1.43235700    0.64165700    1.09072200
 F                  1.43235900    0.64163000   -1.09073600
12
CF3SO3Me
 C                 -0.75263300   -1.06317900    0.00000000
 F                 -0.36211600   -1.71619500    1.09093400
 F                 -2.07949600   -0.93123800    0.00000000
 F                 -0.36211600   -1.71619500   -1.09093400
 S                 -0.02362300    0.69397900    0.00000000
 O                 -0.36211600    1.33066800   -1.27656500
 O                 -0.36211600    1.33066800    1.27656500
 O                  1.53357400    0.18325800    0.00000000
 C                  2.54206800    1.23145600    0.00000000
 H                  3.50399600    0.69948400    0.00000000
 H                  2.44809300    1.85154300   -0.90722900
 H                  2.44809300    1.85154300    0.90722900
20
cod
 C                  1.22724700   -0.77155700    0.99676500
 C                  1.72078700    0.36354000    0.04001500
 H                  0.68667200   -0.30477300    1.84368800
 H                  2.10655900   -1.27845100    1.43161500
 H                  2.77071600    0.60340700    0.28368200
 H                  1.72355700   -0.02899600   -0.99595100
 C                 -1.72078700   -0.36354000   -0.04001500
 H                 -1.72355700    0.02899600    0.99595100
 H                 -2.77071600   -0.60340700   -0.28368200
 C                 -1.22724700    0.77155700   -0.99676500
 H                 -0.68667200    0.30477300   -1.84368800
 H                 -2.10655900    1.27845100   -1.43161500
 C                  0.35699500   -1.80734700    0.32165400
 C                 -0.90342200   -1.63280800   -0.12160600
 C                 -0.35699500    1.80734700   -0.32165400
 C                  0.90342200    1.63280800    0.12160600
 H                  0.82199800   -2.78999400    0.15025000
 H                 -1.38478400   -2.48440500   -0.62587300
 H                  1.38478400    2.48440500    0.62587300
 H                 -0.82199800    2.78999400   -0.15025000
15
tBuNC
 C                  2.36881400    0.00006700   -0.00013300
 C                 -0.25958200   -0.00000300   -0.00000500
 C                 -0.73538100    0.89520200    1.16143900
 H                 -0.37049100    1.92814400    1.03220500
 H                 -1.83806500    0.91065700    1.18218000
 H                 -0.36981600    0.50768800    2.12737200
 C                 -0.73558600    0.55817800   -1.35595100
 H                 -0.37003500   -0.06969400   -2.18598600
 H                 -1.83828200    0.56748500   -1.37987200
 H                 -0.37087100    1.58879900   -1.50299200
 C                 -0.73531600   -1.45347100    0.19461200
 H                 -0.37001600   -2.09618700   -0.62410700
 H                 -0.37005600   -1.85803200    1.15363200
 H                 -1.83800000   -1.47917900    0.19803500
 N                  1.18827600    0.00006900   -0.00003300
106
Ir(cod)(SiNP)+
 P                 -1.72324600   -0.16532000   -0.17675200
 C                 -2.34038700    0.06965400    1.53599000
 C                 -1.76807500   -0.68278500    2.57907500
 H                 -0.95995700   -1.38256300    2.34410100
 C                 -2.22520800   -0.53417400    3.89459300
 H                 -1.76595700   -1.12165700    4.69667000
 C                 -3.25704100    0.37225400    4.18006800
 H                 -3.60998900    0.49696800    5.21045100
 C                 -3.84727100    1.11137000    3.14147300
 H                 -4.66564100    1.80803600    3.35679900
 C                 -3.40303700    0.95518800    1.82172800
 H                 -3.89643000    1.50858500    1.01916800
 C                 -3.25349500   -0.63046300   -1.09469800
 C                 -4.36202200   -1.20543100   -0.44337800
 H                 -4.36797800   -1.30852900    0.64607800
 C                 -5.46988800   -1.64327100   -1.18674400
 H                 -6.32845700   -2.08498200   -0.66803900
 C                 -5.48105200   -1.51185400   -2.58274600
 H                 -6.34839300   -1.85119300   -3.16052000
 C                 -4.37515000   -0.94507600   -3.23895400
 H                 -4.37468500   -0.84121400   -4.32999000
 C                 -3.26716700   -0.51281500   -2.50041700
 H                 -2.40532900   -0.08360800   -3.01787900
 N                 -1.28086200    1.37779900   -0.80550800
 C                 -2.15742500    2.51166100   -0.63764700
 C                 -2.81789700    4.50129400    0.60834700
 H                 -2.65082800    5.17940000    1.45409000
 C                 -3.89297600    4.73857400   -0.27122400
 C                 -4.07362500    3.84149900   -1.34462500
 H                 -4.89785200    4.00352500   -2.05028500
 C                 -3.21791000    2.74817200   -1.53241700
 H                 -3.37295400    2.06938500   -2.37442900
 P                  1.60415800   -0.17971000    0.32636200
 C                  3.36080000   -0.69950700    0.19378600
 C                  3.81465800   -1.06767400   -1.09119500
 H                  3.11735200   -1.06528100   -1.93653700
 C                  5.15709100   -1.40684100   -1.29693200
 H                  5.49950100   -1.68741100   -2.29942800
 C                  6.06108200   -1.37922000   -0.22194600
 H                  7.11222100   -1.64529100   -0.38194500
 C                  5.61821500   -0.99852400    1.05329400
 H                  6.32287900   -0.95859400    1.89177600
 C                  4.27401900   -0.65207300    1.26217100
 H                  3.94920500   -0.32610500    2.25414400
 C                  1.33356200    0.33260800    2.07013900
 C                  1.55937500   -0.55279500    3.14480000
 H                  1.97825500   -1.54831200    2.97080900
 C                  1.23774000   -0.16729800    4.45282900
 H                  1.42271200   -0.86039000    5.28126500
 C                  0.66765000    1.09179200    4.70047600
 H                  0.40448200    1.38350200    5.72336900
 C                  0.42349800    1.96771700    3.63298700
 H                 -0.03277700    2.94740100    3.81499800
 C                  0.75612400    1.58920200    2.32579800
 H                  0.57257800    2.26528500    1.48710200
 N                  1.60240500    1.25752300   -0.62682900
 C                  4.66418800    2.87969100   -2.07217300
 H                  5.16553500    2.94224800   -3.04604200
 C                  5.23458100    3.52256500   -0.95362500
 C                  4.56622800    3.39840700    0.27926700
 H                  4.98560800    3.88023700    1.17110600
 C                  3.37012500    2.67551200    0.39641300
 H                  2.87996700    2.59844900    1.36946700
 Si                 0.23076100    1.58393700   -1.73929100
 C                  0.28458800    0.37317100   -3.17299100
 H                  1.25926700    0.42937200   -3.68855000
 H                 -0.50619500    0.59300300   -3.91186500
 H                  0.15401600   -0.66310800   -2.80492300
 C                  0.31663500    3.37264600   -2.27426300
 H                  1.18672500    3.54223800   -2.92963600
 H                  0.39722400    4.04101200   -1.40031200
 H                 -0.59946600    3.63678500   -2.83043900
 C                 -1.96473300    3.40471500    0.43129000
 H                 -1.15454400    3.22170000    1.13993000
 C                  2.80882900    2.03663100   -0.72439500
 C                  3.48290100    2.13883800   -1.95894400
 H                  3.08789300    1.61428000   -2.83432800
 Ir                -0.01538200   -1.76824200   -0.24041300
 C                 -4.80364800    5.92954600   -0.09449100
 H                 -4.50380000    6.75558100   -0.76824600
 H                 -5.85011800    5.67720300   -0.34025300
 H                 -4.77011400    6.31678200    0.93789200
 C                  6.51242500    4.31540900   -1.08687800
 H                  7.29465900    3.72965000   -1.60343600
 H                  6.35035900    5.23082500   -1.68740400
 H                  6.90455400    4.62302400   -0.10306800
 C                  1.46414300   -3.45767800   -0.66816800
 H                  2.35610600   -2.96130300   -1.06380100
 C                  1.25430600   -3.34136300    0.71547700
 H                  2.04526200   -2.82953900    1.28011200
 C                 -1.30876000   -3.23635500   -1.34077100
 H                 -2.04643500   -2.63815300   -1.88810300
 C                 -1.54505500   -3.41190100    0.03451200
 H                 -2.43759300   -2.91942900    0.43954900
 C                  0.87438200   -4.53835700   -1.55819000
 H                  0.71833600   -5.45988200   -0.97363700
 H                  1.61047200   -4.79145300   -2.33994100
 C                 -0.43813100   -4.09202400   -2.22935000
 H                 -1.01628600   -4.97189100   -2.57980300
 H                 -0.20539600   -3.50039400   -3.13287600
 C                  0.35094000   -4.20667100    1.56272400
 H                  0.16649500   -3.66961600    2.50992900
 H                  0.88552500   -5.13845400    1.83979600
 C                 -0.99924400   -4.54492200    0.89189400
 H                 -1.73654500   -4.77492900    1.67901400
 H                 -0.90755900   -5.45779200    0.28038600
107
IrCl(cod)(SiNP)
 Si                -0.05633700    1.75981000   -1.77411400
 C                 -0.01513700    1.01454900   -3.49074100
 H                 -0.89327500    1.38103600   -4.05507000
 H                  0.89585200    1.34736000   -4.02156900
 H                 -0.04389400   -0.08810100   -3.45501700
 C                 -0.10440000    3.62844500   -1.98592400
 H                  0.77571500    3.94517000   -2.57304800
 H                 -1.01370900    3.90475300   -2.54844700
 H                 -0.10292900    4.17921600   -1.03261000
 N                 -1.51777600    1.26937300   -0.87517100
 N                  1.38306100    1.36729900   -0.78944600
 P                 -1.75831300   -0.22876100   -0.03601300
 P                  1.71136000   -0.15695400   -0.02312800
 Ir                 0.00953700   -1.78213100    0.15528400
 C                 -2.52255300    2.29041600   -0.69256400
 C                 -3.65571200    2.36091200   -1.51941400
 C                 -2.37726400    3.24133500    0.33786000
 C                 -4.62891200    3.35115700   -1.30720700
 H                 -3.77678200    1.63629700   -2.32842900
 C                 -3.34522800    4.22797600    0.54037900
 H                 -1.49961600    3.18232200    0.98864400
 C                 -4.49709000    4.29748100   -0.27356900
 H                 -5.50823400    3.38697300   -1.96249400
 H                 -3.21327100    4.95328800    1.35310400
 C                  2.36842600    2.41268600   -0.70687400
 C                  3.42367700    2.50142200   -1.63110200
 C                  2.28142000    3.37518500    0.31871000
 C                  4.38106000    3.52185500   -1.51712900
 H                  3.49614000    1.76161400   -2.43311200
 C                  3.23247500    4.39457100    0.42107600
 H                  1.46288400    3.29804300    1.04221700
 C                  4.30739200    4.48294400   -0.49007300
 H                  5.20116100    3.57198700   -2.24426700
 H                  3.14909900    5.13116900    1.23013000
 C                 -5.54769300    5.35444600   -0.02879800
 H                 -6.35232700    5.31140500   -0.78189000
 H                 -6.00882500    5.23098500    0.96946000
 H                 -5.10808100    6.36893200   -0.05261500
 C                  5.33594000    5.58119100   -0.35936500
 H                  6.11935600    5.49951600   -1.13130600
 H                  4.86744900    6.57906100   -0.45207100
 H                  5.82666000    5.55108400    0.63142400
 C                 -3.19024600   -1.00476700   -0.89889500
 C                 -4.13574300   -1.79598100   -0.21440900
 C                 -3.25741200   -0.92115200   -2.30352600
 C                 -5.14414700   -2.46914800   -0.92121600
 H                 -4.09323300   -1.89056400    0.87500600
 C                 -4.26650500   -1.59177500   -3.00756400
 H                 -2.51122200   -0.33220200   -2.84141500
 C                 -5.21447100   -2.36612900   -2.31906800
 H                 -5.87715400   -3.07409600   -0.37464300
 H                 -4.30924300   -1.51301900   -4.10037400
 H                 -6.00408700   -2.88996500   -2.87063500
 C                  3.15034100   -0.82165500   -0.98336600
 C                  4.28885900   -1.38624600   -0.37491000
 C                  3.03056700   -0.87870500   -2.38770200
 C                  5.29263300   -1.98323000   -1.15464000
 H                  4.40337100   -1.36049700    0.71299800
 C                  4.03550400   -1.46780600   -3.16509000
 H                  2.13927300   -0.47183500   -2.86787500
 C                  5.17137200   -2.02287600   -2.55148500
 H                  6.17403900   -2.41436900   -0.66505800
 H                  3.92848600   -1.49946800   -4.25599900
 H                  5.95695600   -2.48575400   -3.16045300
 C                  2.52527200    0.33203600    1.57669600
 C                  3.74913700    1.03447800    1.61973500
 C                  1.89758200   -0.00185200    2.79008000
 C                  4.30462100    1.41733900    2.84904800
 H                  4.27783200    1.28039200    0.69555500
 C                  2.44844100    0.38163200    4.02069400
 H                  0.98144700   -0.59630600    2.74976800
 C                  3.65320400    1.10128600    4.05211500
 H                  5.25275400    1.96771300    2.86429100
 H                  1.93960400    0.10852900    4.95277900
 H                  4.09047900    1.40452200    5.01085300
 C                 -2.47728700    0.40310700    1.54835400
 C                 -3.84210300    0.71236000    1.70431800
 C                 -1.57663100    0.75576100    2.57005000
 C                 -4.29723900    1.33116900    2.87803200
 H                 -4.55114500    0.50010200    0.89980600
 C                 -2.02806400    1.38081500    3.73914500
 H                 -0.51346000    0.55235200    2.43079300
 C                 -3.39446600    1.66430600    3.89940900
 H                 -5.36222700    1.56824600    2.98567200
 H                 -1.30992800    1.64920200    4.52311600
 H                 -3.75295700    2.15196700    4.81365300
 C                  1.57575500   -2.91014000    1.32113600
 H                  2.45492800   -2.27080100    1.44726900
 C                  1.42290300   -3.49707300    0.04388400
 H                  2.17544900   -3.23310700   -0.70838400
 C                 -1.16329000   -2.62982600    1.78838100
 H                 -2.01587500   -1.99149100    2.05750300
 C                 -1.33056200   -3.45085900    0.62200000
 H                 -2.26655900   -3.32173400    0.06904700
 C                  0.66626800   -4.77502200   -0.24559900
 H                  1.29406200   -5.65233100    0.01923600
 H                  0.50866300   -4.81163800   -1.33644800
 C                 -0.69958900   -4.83349600    0.46458700
 H                 -0.60616500   -5.31823400    1.45356800
 H                 -1.38336000   -5.47555100   -0.11806400
 C                  1.06593700   -3.51386100    2.62656600
 H                  1.77665100   -3.25927300    3.43198800
 H                  1.07990000   -4.61487900    2.54382300
 C                 -0.34041700   -3.01645300    3.00157100
 H                 -0.25920200   -2.12630300    3.65157400
 H                 -0.88349200   -3.77717100    3.60250500
 Cl                -0.15565200   -2.25268400   -2.43740900
