72
3Ga,
 C                 -2.98784000    0.64984700   -0.23349800
 C                 -4.27125800    1.00638500   -0.64572700
 H                 -5.01088700    0.25122300   -0.88353400
 C                 -4.57512300    2.36705700   -0.76470800
 H                 -5.57193200    2.67229900   -1.06943600
 C                 -3.59696100    3.32650400   -0.54146400
 H                 -3.79855700    4.38168700   -0.68969400
 C                 -2.31407900    2.90545800   -0.17023800
 C                 -1.10774200    3.71706000   -0.11288500
 C                 -0.70455900    5.03903700   -0.39385900
 H                 -1.34611400    5.88702100   -0.59428400
 C                  0.70457700    5.03903500   -0.39385700
 H                  1.34613600    5.88701700   -0.59427700
 C                  1.10775500    3.71705600   -0.11288000
 C                  2.31408900    2.90545000   -0.17023300
 C                  3.59697400    3.32649200   -0.54145300
 H                  3.79857600    4.38167500   -0.68967900
 C                  4.57513400    2.36704200   -0.76469600
 H                  5.57194400    2.67228100   -1.06942000
 C                  4.27126300    1.00637000   -0.64572000
 H                  5.01088900    0.25120600   -0.88352600
 C                  2.98784200    0.64983600   -0.23349600
 C                 -2.86306300   -1.50226200   -2.82036300
 H                 -1.80024000   -1.64886000   -3.02756000
 H                 -3.07112200   -0.43448200   -2.93040000
 H                 -3.44425900   -2.04566000   -3.57378900
 C                 -3.22546400   -2.02198500   -1.42948300
 H                 -4.30200800   -1.88678000   -1.26789300
 Cl                -0.00000600   -2.93424600    1.38599600
 Cl                -0.00000100    0.28627100   -2.13077200
 Cl                 0.00000700    1.45761600    2.82978800
 P                 -2.34757900   -1.08424200   -0.08597400
 P                  2.34757300   -1.08425000   -0.08597600
 N                 -2.07408500    1.58507800    0.03967400
 N                  0.00000500    2.97378800    0.06037400
 N                  2.07408900    1.58507100    0.03967400
 C                 -2.88140000   -3.50837400   -1.28107100
 H                 -3.34739100   -4.07795100   -2.09218200
 H                 -3.22957700   -3.92877100   -0.33336400
 H                 -1.79817100   -3.66292100   -1.33497200
 C                 -4.64114900   -1.76390000    1.47547400
 H                 -4.99390700   -2.15927000    2.43419500
 H                 -5.03232300   -2.41837300    0.69126800
 H                 -5.08359000   -0.76961300    1.35301300
 C                 -3.11386200   -1.69752000    1.49733400
 H                 -2.69912400   -2.70759900    1.59171200
 C                 -2.60387100   -0.86691800    2.67393600
 H                 -2.91850300    0.17933100    2.59909200
 H                 -1.51536700   -0.88690400    2.73392100
 H                 -3.00604600   -1.27095800    3.60921900
 C                  2.86306000   -1.50225400   -2.82036700
 H                  3.44425400   -2.04565100   -3.57379600
 H                  3.07112800   -0.43447600   -2.93039500
 H                  1.80023600   -1.64884300   -3.02756800
 C                  3.22545500   -2.02199000   -1.42949100
 H                  4.30199900   -1.88679400   -1.26789800
 C                  2.88138000   -3.50837800   -1.28109000
 H                  1.79814900   -3.66291700   -1.33499200
 H                  3.22955400   -3.92878600   -0.33338800
 H                  3.34736500   -4.07795200   -2.09220700
 C                  4.64114400   -1.76392200    1.47546600
 H                  5.08358900   -0.76963700    1.35300800
 H                  5.03231400   -2.41839400    0.69125700
 H                  4.99390100   -2.15929600    2.43418500
 C                  3.11385700   -1.69753600    1.49732800
 H                  2.69911500   -2.70761300    1.59170300
 C                  2.60387300   -0.86693400    2.67393200
 H                  3.00604400   -1.27098100    3.60921500
 H                  1.51536800   -0.88691000    2.73391900
 H                  2.91851500    0.17931300    2.59909100
 Ir                -0.00000200   -1.14776100   -0.18372300
 Ga                 0.00000200    1.14138500    0.60744500

72
3In,
 C                  3.70755300   -0.18547700    1.10760000
 C                  4.95309500   -0.71723000    0.70324300
 H                  5.73716100   -1.09788600    1.34480100
 C                  2.88251700   -0.27109600    2.31019700
 C                  3.29034500   -0.77539700    3.55361100
 H                  4.33947900   -0.98118000    3.73610700
 C                  2.32597700   -1.05263500    4.51206400
 H                  2.62339300   -1.45463400    5.47628800
 C                  0.96714900   -0.87056900    4.22604700
 H                  0.20837900   -1.15958200    4.94339600
 C                  0.62166800   -0.33246200    2.98772500
 C                 -1.60442500   -2.87463300    2.81177500
 H                 -2.15894500   -3.62782600    3.38262200
 H                 -0.53670600   -3.01936100    2.99622200
 H                 -1.77445400   -3.04952800    1.74650300
 C                 -2.08011300   -1.48004800    3.21886700
 H                 -1.92448400   -1.34893100    4.29663900
 C                 -3.56776100   -1.28487100    2.90377600
 H                 -3.74092500   -1.29526200    1.82203300
 H                 -3.96107400   -0.34189600    3.29359700
 H                 -4.14830600   -2.09962900    3.34932100
 C                 -1.72754200    1.39399100    4.67505400
 H                 -0.72478100    1.23234400    5.08522200
 H                 -2.39221600    0.61968500    5.06862400
 H                 -2.08569200    2.35533600    5.05872700
 C                 -1.70403200    1.44138000    3.14680500
 H                 -2.72344800    1.54971400    2.75849500
 C                 -0.87933800    2.62061900    2.63249300
 H                 -1.24615700    3.54968200    3.08145900
 H                 -0.96079300    2.72170500    1.54905700
 H                  0.18002800    2.52538600    2.89470400
 Cl                -2.97845400    1.39689200    0.00000000
 Cl                 0.23919900   -2.13400300    0.00000000
 Cl                 1.44259500    3.18886200    0.00000000
 In                 1.06744500    0.83721700    0.00000000
 Ir                -1.23814900   -0.22378000    0.00000000
 P                 -1.12309300   -0.14084800    2.35370500
 N                  1.56924400    0.01127000    2.10778100
 N                  3.02245600    0.15717000    0.00000000
 C                  3.70755300   -0.18547700   -1.10760000
 C                  4.95309500   -0.71723000   -0.70324300
 H                  5.73716100   -1.09788600   -1.34480100
 C                  2.88251700   -0.27109600   -2.31019700
 C                  3.29034500   -0.77539700   -3.55361100
 H                  4.33947900   -0.98118000   -3.73610700
 C                  2.32597700   -1.05263500   -4.51206400
 H                  2.62339300   -1.45463400   -5.47628800
 C                  0.96714900   -0.87056900   -4.22604700
 H                  0.20837900   -1.15958200   -4.94339600
 C                  0.62166800   -0.33246200   -2.98772500
 C                 -1.60442500   -2.87463300   -2.81177500
 H                 -2.15894500   -3.62782600   -3.38262200
 H                 -0.53670600   -3.01936100   -2.99622200
 H                 -1.77445400   -3.04952800   -1.74650300
 C                 -2.08011300   -1.48004800   -3.21886700
 H                 -1.92448400   -1.34893100   -4.29663900
 C                 -3.56776100   -1.28487100   -2.90377600
 H                 -3.74092500   -1.29526200   -1.82203300
 H                 -3.96107400   -0.34189600   -3.29359700
 H                 -4.14830600   -2.09962900   -3.34932100
 C                 -1.72754200    1.39399100   -4.67505400
 H                 -0.72478100    1.23234400   -5.08522200
 H                 -2.39221600    0.61968500   -5.06862400
 H                 -2.08569200    2.35533600   -5.05872700
 C                 -1.70403200    1.44138000   -3.14680500
 H                 -2.72344800    1.54971400   -2.75849500
 C                 -0.87933800    2.62061900   -2.63249300
 H                 -1.24615700    3.54968200   -3.08145900
 H                 -0.96079300    2.72170500   -1.54905700
 H                  0.18002800    2.52538600   -2.89470400
 P                 -1.12309300   -0.14084800   -2.35370500
 N                  1.56924400    0.01127000   -2.10778100

76
4In,
 C                 -2.98978700    0.58607200   -0.35211700
 C                 -4.26991000    0.90973100   -0.80941000
 H                 -5.01395700    0.14587800   -0.99919900
 C                 -4.56720500    2.25785300   -1.04246200
 H                 -5.56015300    2.53451700   -1.38546700
 C                 -3.59535300    3.23920600   -0.88778600
 H                 -3.80104000    4.27693900   -1.12718100
 C                 -2.32077300    2.85449600   -0.45177600
 C                 -1.10723600    3.67047600   -0.43955900
 C                 -0.70384800    4.91279300   -0.97904500
 H                 -1.34531300    5.69789300   -1.35827800
 C                  0.70383600    4.91280000   -0.97903500
 H                  1.34529900    5.69790600   -1.35826100
 C                  1.10722800    3.67048000   -0.43956000
 C                  2.32076600    2.85450300   -0.45178000
 C                  3.59534400    3.23921700   -0.88779600
 H                  3.80102500    4.27695000   -1.12719500
 C                  4.56719900    2.25786700   -1.04247200
 H                  5.56014500    2.53453300   -1.38548100
 C                  4.26990900    0.90974400   -0.80941500
 H                  5.01395900    0.14589400   -0.99920200
 C                  2.98978900    0.58608300   -0.35211800
 C                 -3.15783300   -2.02596000   -1.55262200
 H                 -4.21895000   -1.75195700   -1.51449200
 Cl                -0.00004300    1.60647600    3.03599200
 P                 -2.32451900   -1.16338700   -0.12637400
 P                  2.32452800   -1.16337800   -0.12636500
 N                 -2.09979100    1.55310800   -0.13455800
 N                 -0.00000300    2.98138000   -0.10203000
 N                  2.09979000    1.55311600   -0.13455700
 C                 -3.17855000   -1.76315500    1.41339700
 H                 -2.79939300   -2.78922400    1.50357900
 C                  3.15785600   -2.02596200   -1.55259800
 H                  4.21897200   -1.75195500   -1.51446200
 C                  3.17854900   -1.76312600    1.41342000
 H                  2.79940100   -2.78919800    1.50360800
 Ir                 0.00000500   -1.36898200   -0.09001000
 In                -0.00000200    1.04410200    0.69745200
 H                  0.00000600   -0.46839100   -1.41257100
 B                  0.00000700   -3.49996900    0.67894400
 H                  1.01586200   -4.10407600    0.92704000
 H                 -1.01584700   -4.10408100    0.92703000
 H                  0.00001100   -3.15539200   -0.60869000
 H                  0.00000400   -2.37666100    1.41218600
 C                 -2.68344700   -0.95721500    2.61683700
 H                 -1.59688300   -1.00295900    2.71919700
 H                 -2.96548700    0.09863400    2.53732600
 H                 -3.12941900   -1.35085100    3.53640200
 C                 -4.70525100   -1.77924700    1.34143200
 H                 -5.10779500   -2.21927100    2.26027900
 H                 -5.10725400   -0.76365600    1.26426400
 H                 -5.08747200   -2.36773200    0.50211100
 C                  2.68342800   -0.95718000    2.61684900
 H                  2.96544900    0.09867300    2.53732700
 H                  1.59686500   -1.00294500    2.71920500
 H                  3.12940400   -1.35079800    3.53641900
 C                  4.70525200   -1.77920400    1.34146700
 H                  5.10724500   -0.76361100    1.26428700
 H                  5.10779200   -2.21921200    2.26032300
 H                  5.08748300   -2.36769800    0.50215600
 C                 -2.56060600   -1.52769800   -2.87093900
 H                 -1.49815500   -1.78414700   -2.92700000
 H                 -3.07745200   -1.99731500   -3.71507900
 H                 -2.65045900   -0.44215300   -2.97982600
 C                 -3.04353200   -3.54568600   -1.42758200
 H                 -3.54926100   -4.01846000   -2.27671700
 H                 -1.99725700   -3.86061600   -1.43346000
 H                 -3.50145200   -3.92750600   -0.51064700
 C                  2.56063600   -1.52771600   -2.87092300
 H                  3.07748800   -1.99734000   -3.71505600
 H                  1.49818600   -1.78417100   -2.92698700
 H                  2.65048500   -0.44217200   -2.97982100
 C                  3.04355900   -3.54568700   -1.42754200
 H                  1.99728600   -3.86062000   -1.43342500
 H                  3.54929700   -4.01846800   -2.27666900
 H                  3.50147300   -3.92749700   -0.51059900

72
5In-A,
 C                 -2.99159200    0.49077700   -0.31382000
 C                 -4.26566000    0.80380400   -0.79135300
 H                 -5.00343900    0.03155600   -0.97344000
 C                 -4.56128800    2.14599700   -1.06061100
 H                 -5.54946600    2.41428700   -1.42364400
 C                 -3.59109900    3.13074900   -0.91890800
 H                 -3.79283600    4.16153600   -1.18973000
 C                 -2.32100000    2.75944300   -0.45733500
 C                 -1.10904300    3.58154000   -0.46277400
 C                 -0.70414000    4.80299100   -1.04775100
 H                 -1.34475900    5.57371800   -1.45675900
 C                  0.70414600    4.80299000   -1.04775000
 H                  1.34476600    5.57371700   -1.45675600
 C                  1.10904700    3.58153900   -0.46277300
 C                  2.32100300    2.75944000   -0.45733300
 C                  3.59110400    3.13074600   -0.91890400
 H                  3.79284300    4.16153300   -1.18972500
 C                  4.56129200    2.14599200   -1.06060600
 H                  5.54947100    2.41428200   -1.42363600
 C                  4.26566200    0.80379900   -0.79134900
 H                  5.00344100    0.03155100   -0.97343600
 C                  2.99159300    0.49077400   -0.31381900
 C                 -3.12819400   -2.16873900   -1.47303500
 H                 -4.21053000   -2.00523400   -1.40248000
 Cl                 0.00000300    1.50927000    3.03238100
 P                 -2.30180300   -1.24922400   -0.07785200
 P                  2.30180100   -1.24922700   -0.07785300
 N                 -2.10386200    1.46621800   -0.10410100
 N                  0.00000200    2.90976200   -0.09888300
 N                  2.10386300    1.46621500   -0.10410000
 C                 -3.14214700   -1.84273300    1.47485500
 H                 -2.78913300   -2.87986500    1.54350800
 C                  3.12819100   -2.16874000   -1.47303900
 H                  4.21052700   -2.00523500   -1.40248500
 C                  3.14214500   -1.84274100    1.47485200
 H                  2.78913400   -2.87987500    1.54349900
 Ir                -0.00000100   -1.37569900   -0.12691700
 In                 0.00000100    0.98771000    0.69236900
 H                 -0.00000100   -0.27942300   -1.38409200
 H                 -0.00000100   -2.60346900    1.01220300
 C                 -2.58612600   -1.07136500    2.67255000
 H                 -1.49743500   -1.15485500    2.72522100
 H                 -2.83924600   -0.00657100    2.61871300
 H                 -3.00965100   -1.46536900    3.60283200
 C                 -4.66958300   -1.81773800    1.44205400
 H                 -5.06362700   -2.24186800    2.37218600
 H                 -5.04598800   -0.79213000    1.36718000
 H                 -5.08656200   -2.40034200    0.61454800
 C                  2.58612100   -1.07138000    2.67255000
 H                  2.83923900   -0.00658600    2.61871800
 H                  1.49742900   -1.15487200    2.72521800
 H                  3.00964500   -1.46538900    3.60283100
 C                  4.66958100   -1.81774300    1.44205200
 H                  5.04598400   -0.79213300    1.36718600
 H                  5.06362500   -2.24187800    2.37218300
 H                  5.08656200   -2.40034100    0.61454300
 C                 -2.62555300   -1.63323300   -2.81620700
 H                 -1.54121700   -1.76045000   -2.89811300
 H                 -3.10578200   -2.17513100   -3.63871000
 H                 -2.84188600   -0.56772400   -2.93890600
 C                 -2.84267900   -3.66638000   -1.32438200
 H                 -3.26752700   -4.21322000   -2.17335300
 H                 -1.76355100   -3.85606300   -1.30250300
 H                 -3.27388500   -4.08388000   -0.40966800
 C                  2.62555000   -1.63323000   -2.81620900
 H                  3.10577700   -2.17512500   -3.63871500
 H                  1.54121400   -1.76044500   -2.89811600
 H                  2.84188300   -0.56772000   -2.93890600
 C                  2.84267400   -3.66638100   -1.32438900
 H                  1.76354500   -3.85606200   -1.30251000
 H                  3.26752000   -4.21321900   -2.17336200
 H                  3.27388000   -4.08388300   -0.40967700

72
5In-B,
 C                 -3.00680600    0.51560000   -0.33996400
 C                 -4.28632600    0.82722100   -0.80976200
 H                 -5.03608100    0.06085000   -0.96572800
 C                 -4.57630500    2.16715200   -1.09642300
 H                 -5.56751500    2.43475600   -1.45211100
 C                 -3.60038700    3.15100900   -0.98058300
 H                 -3.80183500    4.17820400   -1.26559800
 C                 -2.32918100    2.77780200   -0.52280100
 C                 -1.10699300    3.58307400   -0.53783600
 C                 -0.70366200    4.80856500   -1.11506800
 H                 -1.34570900    5.58210000   -1.51690200
 C                  0.70363500    4.80857000   -1.11506800
 H                  1.34567500    5.58211000   -1.51690100
 C                  1.10697400    3.58308000   -0.53784000
 C                  2.32916600    2.77781500   -0.52280700
 C                  3.60036800    3.15102700   -0.98059800
 H                  3.80180800    4.17822200   -1.26562100
 C                  4.57629100    2.16717700   -1.09643800
 H                  5.56749700    2.43478500   -1.45213200
 C                  4.28632100    0.82724500   -0.80976800
 H                  5.03608100    0.06087800   -0.96573200
 C                  3.00680600    0.51561800   -0.33996100
 C                 -3.21173100   -2.15588700   -1.42164900
 H                 -4.26653200   -1.85865400   -1.40014200
 Cl                -0.00004400    1.74737100    3.02833900
 P                 -2.30908200   -1.23499500   -0.07205900
 P                  2.30909400   -1.23498000   -0.07204700
 N                 -2.11887000    1.48984600   -0.15608600
 N                 -0.00000700    2.90039700   -0.18062700
 N                  2.11886400    1.48986000   -0.15608500
 C                 -3.10105100   -1.78331600    1.52415700
 H                 -2.77752900   -2.82886500    1.60535900
 C                  3.21175800   -2.15587700   -1.42162400
 H                  4.26655800   -1.85864200   -1.40011000
 C                  3.10105800   -1.78328400    1.52417900
 H                  2.77754100   -2.82883300    1.60538900
 Ir                 0.00000700   -1.45259400   -0.16674600
 In                -0.00000300    0.98511000    0.72400400
 H                  0.00001100   -2.99102600   -0.75983600
 H                  0.00000700   -2.20331800    1.17264000
 C                 -2.51818600   -0.99857900    2.70092300
 H                 -1.43207300   -1.10005100    2.76037500
 H                 -2.74435600    0.07033900    2.62174400
 H                 -2.95027900   -1.35940900    3.64075000
 C                 -4.62899700   -1.72029700    1.51690700
 H                 -5.01574000   -2.12537900    2.45840400
 H                 -4.97885900   -0.68589500    1.43769400
 H                 -5.07585400   -2.29840600    0.70258300
 C                  2.51818500   -0.99854200    2.70093600
 H                  2.74434500    0.07037800    2.62174900
 H                  1.43207200   -1.10002400    2.76038800
 H                  2.95027900   -1.35935900    3.64076700
 C                  4.62900400   -1.72025800    1.51693500
 H                  4.97886200   -0.68585500    1.43771600
 H                  5.01574400   -2.12533100    2.45843700
 H                  5.07586700   -2.29837200    0.70261800
 C                 -2.59981200   -1.75054500   -2.76568200
 H                 -1.54443200   -2.04909800   -2.79955600
 H                 -3.11833000   -2.25457900   -3.58878600
 H                 -2.66232600   -0.67090200   -2.93834100
 C                 -3.11490800   -3.66588400   -1.20110600
 H                 -3.56440000   -4.19280100   -2.05021900
 H                 -2.06639100   -3.97088800   -1.12071500
 H                 -3.63831200   -3.98907000   -0.29601800
 C                  2.59985000   -1.75054300   -2.76566400
 H                  3.11836800   -2.25458800   -3.58876100
 H                  1.54446800   -2.04908900   -2.79954100
 H                  2.66237300   -0.67090200   -2.93833200
 C                  3.11493400   -3.66587300   -1.20107300
 H                  2.06641600   -3.97087800   -1.12069500
 H                  3.56444000   -4.19279400   -2.05017500
 H                  3.63832400   -3.98905200   -0.29597400







