166
Al•Ru-H2
 Ru                 0.27118500    0.26125500   -0.19947900
 Al                -1.40414100    1.66648500    0.82193000
 Cl                -0.96821100    2.52495300    2.89889900
 P                  2.34123500    0.09232800    1.03850700
 P                  0.06193000   -1.91091400   -1.21514300
 N                 -3.29431800    1.30197300    1.12249500
 C                 -4.09891300    2.33525100    1.41802000
 C                 -3.84582700    3.65273700    1.03531400
 H                 -4.57302900    4.39596500    1.33737600
 C                 -2.84264900    4.07734000    0.14289000
 N                 -1.80347800    3.32058400   -0.16519900
 C                 -5.38209400    2.07287700    2.17425700
 H                 -6.11127600    1.53192700    1.56343100
 H                 -5.83425400    3.01183000    2.49913200
 H                 -5.18036200    1.45380800    3.05395900
 C                 -3.01663400    5.42274500   -0.51963700
 H                 -2.11132600    6.03111900   -0.44773300
 H                 -3.85130200    5.97087900   -0.07901500
 H                 -3.22044700    5.28352400   -1.58766600
 C                 -3.89220800    0.00192800    1.14120500
 C                 -4.75477000   -0.34499100    0.08418700
 C                 -5.34833400   -1.60334500    0.08183200
 H                 -6.01317100   -1.87160100   -0.73734700
 C                 -5.10614100   -2.53175000    1.09537100
 C                 -4.27760700   -2.15013400    2.14536300
 H                 -4.09302900   -2.84967700    2.95866300
 C                 -3.66719500   -0.89342500    2.19369900
 C                 -5.04408500    0.63833100   -1.02132600
 H                 -5.68765100    1.45866700   -0.68089000
 H                 -5.54860200    0.15047400   -1.85978200
 H                 -4.12381400    1.10112900   -1.38684000
 C                 -5.71837900   -3.90876100    1.03862900
 H                 -5.22697000   -4.52516700    0.27535300
 H                 -6.78286100   -3.86348700    0.78395500
 H                 -5.62047000   -4.42919500    1.99631900
 C                 -2.79448500   -0.52767400    3.36245000
 H                 -1.73576800   -0.60081400    3.09648200
 H                 -2.97362100   -1.20094700    4.20642800
 H                 -2.95237600    0.50385700    3.68980500
 C                 -0.86256200    3.75697400   -1.15176400
 C                  0.23449600    4.54034500   -0.76805700
 C                  1.20000800    4.84745900   -1.72752400
 H                  2.05340000    5.45419700   -1.43069100
 C                  1.11336100    4.38670200   -3.03917800
 C                 -0.00999500    3.64225300   -3.39946400
 H                 -0.11491200    3.29655900   -4.42656600
 C                 -1.00805100    3.32784500   -2.47844600
 C                  0.39015200    5.02702600    0.64839800
 H                 -0.46628500    5.62642900    0.97608600
 H                  1.29120700    5.63960800    0.74792900
 H                  0.45871800    4.19262500    1.35235500
 C                  2.21198100    4.66534200   -4.03426800
 H                  2.78220200    5.55858100   -3.76045300
 H                  1.81280700    4.81213400   -5.04317700
 H                  2.91813100    3.82636600   -4.07971400
 C                 -2.21251600    2.52942200   -2.89717900
 H                 -2.23610400    1.57184300   -2.36848300
 H                 -2.19443300    2.32531300   -3.97236200
 H                 -3.14887400    3.04953500   -2.66347100
 C                  2.09023900    0.44136300    2.85920000
 H                  1.57389100    1.41092000    2.82095400
 C                  1.10684300   -0.51299300    3.55613100
 H                  0.20476800   -0.59623200    2.94970900
 H                  1.53665900   -1.51798200    3.63855900
 C                  0.74542000   -0.01774300    4.95942000
 H                  0.06995300   -0.73868900    5.43716600
 H                  0.19405300    0.92587800    4.86977900
 C                  1.99383200    0.19128200    5.81875800
 H                  2.48210700   -0.77838100    5.99914000
 H                  1.71901400    0.59505900    6.80026700
 C                  2.98458300    1.12477300    5.11988500
 H                  2.53584200    2.12338000    5.02297400
 H                  3.89414200    1.23905200    5.72222900
 C                  3.34999800    0.60619900    3.72347900
 H                  3.85237600   -0.36502500    3.83066200
 H                  4.07024900    1.28967900    3.26082900
 C                  3.57324400    1.42382600    0.57413100
 H                  4.43491300    1.28377900    1.23891600
 C                  3.04550000    2.84617300    0.79829800
 H                  2.19446600    3.01252800    0.13112100
 H                  2.67498300    2.97325700    1.82147700
 C                  4.12777200    3.89216100    0.51165400
 H                  3.71047300    4.89782500    0.64589500
 H                  4.93971600    3.78855200    1.24646100
 C                  4.70095200    3.74244300   -0.89971700
 H                  5.50955100    4.46467000   -1.06379900
 H                  3.91319300    3.96994000   -1.63080300
 C                  5.19854800    2.31682900   -1.14531600
 H                  5.55393400    2.20962200   -2.17739900
 H                  6.05724600    2.10771900   -0.49052300
 C                  4.09073600    1.29563400   -0.86808400
 H                  3.26437500    1.48021700   -1.56712800
 H                  4.46096300    0.28477100   -1.07491800
 C                  3.43654300   -1.43089100    0.88626300
 H                  3.39518000   -1.62609200   -0.19248100
 C                  4.93117300   -1.33179400    1.24609100
 H                  5.05001100   -1.17002400    2.32392400
 H                  5.41167000   -0.48564300    0.74706600
 C                  5.66582100   -2.61817100    0.84294200
 H                  6.72473300   -2.53966800    1.11624300
 H                  5.63086100   -2.71808500   -0.25192800
 C                  5.04564400   -3.86361300    1.48078100
 H                  5.56128700   -4.76617300    1.13258700
 H                  5.18688700   -3.81772700    2.57009800
 C                  3.54801500   -3.94916400    1.17733200
 H                  3.09921400   -4.80440900    1.69712700
 H                  3.40489500   -4.12376500    0.10084400
 C                  2.83866600   -2.65723300    1.59141600
 H                  2.95978100   -2.53694000    2.67504200
 H                  1.76405700   -2.72565800    1.40514500
 C                  1.61550400   -2.56605300   -2.05295100
 H                  2.18800700   -2.93557500   -1.19141900
 C                  2.48411000   -1.48430300   -2.71241200
 H                  1.97465700   -1.06199900   -3.58755300
 H                  2.62991500   -0.65683200   -2.01893300
 C                  3.84118400   -2.04288100   -3.14705100
 H                  4.40113800   -2.36215300   -2.25486400
 H                  4.43353200   -1.25211600   -3.62335000
 C                  3.67834500   -3.23626000   -4.08972300
 H                  4.65696000   -3.64906600   -4.36095700
 H                  3.20672200   -2.89628900   -5.02309900
 C                  2.80439100   -4.31561100   -3.44890700
 H                  2.65485800   -5.14993400   -4.14442300
 H                  3.32467000   -4.72582300   -2.57079900
 C                  1.44489700   -3.75994800   -3.00565700
 H                  0.87618100   -4.56033200   -2.52494100
 H                  0.87590800   -3.45187600   -3.89381100
 C                 -0.36007900   -3.40975300   -0.13524000
 H                  0.62262700   -3.86780300    0.05715400
 C                 -0.94147800   -2.97448900    1.21592200
 H                 -1.91144800   -2.49246100    1.04854500
 H                 -0.30412200   -2.21198400    1.66481200
 C                 -1.10800800   -4.14576600    2.18353100
 H                 -0.11468900   -4.54081200    2.44698000
 H                 -1.56061200   -3.78581700    3.11595500
 C                 -1.95196900   -5.26501600    1.57429400
 H                 -2.01984600   -6.11791200    2.26001800
 H                 -2.97542400   -4.89499400    1.41887800
 C                 -1.37049900   -5.70491500    0.22960700
 H                 -1.99763400   -6.48241700   -0.22313600
 H                 -0.37819800   -6.15176800    0.39019400
 C                 -1.24366400   -4.52122700   -0.73734500
 H                 -2.24944300   -4.13536300   -0.93784700
 H                 -0.85160500   -4.87676700   -1.69422400
 C                 -1.21921100   -1.99494600   -2.56573600
 H                 -1.21310300   -3.02809500   -2.93934000
 C                 -2.62674100   -1.69052500   -2.03840500
 H                 -2.87332300   -2.28953200   -1.15848900
 H                 -2.65508300   -0.65080700   -1.69906100
 C                 -3.67093600   -1.90094600   -3.13517600
 H                 -4.67474100   -1.72003700   -2.73740000
 H                 -3.64895500   -2.94997300   -3.46636200
 C                 -3.39199600   -0.98148600   -4.32487200
 H                 -4.12237000   -1.14887700   -5.12547000
 H                 -3.50836900    0.06208600   -3.99957800
 C                 -1.97142500   -1.19325200   -4.85430500
 H                 -1.90254200   -2.19732800   -5.29810500
 H                 -1.75328600   -0.47936500   -5.65812900
 C                 -0.91283100   -1.06570600   -3.75130800
 H                 -0.87207500   -0.02960400   -3.39173400
 H                  0.06844300   -1.29052900   -4.17973600
 H                 -0.59358200   -0.18686100    1.13448100
 H                  0.40770900    1.80500800    0.36118700
 H                 -1.23539600    0.56344800   -0.80068000
 H                  0.56551800    0.85319400   -1.77641600
 H                  1.35234500    0.86976400   -1.39771900

166
Al•Ru-N2
 Ru                 0.29714100    0.22574500   -0.15783500
 Al                -1.38460900    1.60192500    0.91395800
 Cl                -0.97130600    2.37618900    3.04110900
 P                  2.36686100   -0.02030400    1.08475700
 P                  0.01559600   -1.92068100   -1.26034500
 N                 -3.26628700    1.21835400    1.21977100
 C                 -4.05679600    2.23401400    1.60213100
 C                 -3.79524400    3.57305400    1.31277700
 H                 -4.50533800    4.29943100    1.68739900
 C                 -2.80228000    4.05542800    0.43960200
 N                 -1.77875900    3.31434200    0.04421400
 C                 -5.32881400    1.93042300    2.36139000
 H                 -6.06977800    1.42868600    1.73158400
 H                 -5.77186500    2.84954500    2.74910700
 H                 -5.11533400    1.25933400    3.19922800
 C                 -2.96690700    5.45754000   -0.09577900
 H                 -2.05188300    6.04413700    0.02259800
 H                 -3.78821700    5.97216700    0.40595400
 H                 -3.18414000    5.42368000   -1.16943500
 C                 -3.87248200   -0.07674800    1.18214200
 C                 -4.75901300   -0.36065900    0.12659700
 C                 -5.37653000   -1.60641200    0.07997900
 H                 -6.05626700   -1.82796400   -0.74105900
 C                 -5.14713800   -2.57586500    1.05778400
 C                 -4.28982800   -2.25702200    2.10604300
 H                 -4.10822900   -2.99330900    2.88681300
 C                 -3.64008300   -1.02175100    2.18857500
 C                 -5.05290100    0.67844200   -0.92496200
 H                 -5.63809200    1.51356500   -0.52138200
 H                 -5.62077500    0.24828900   -1.75442400
 H                 -4.13054000    1.11229700   -1.31913300
 C                 -5.80703200   -3.92890400    0.96558500
 H                 -5.36831800   -4.52629400    0.15656400
 H                 -6.87860700   -3.83695100    0.75733600
 H                 -5.68995300   -4.49463900    1.89497200
 C                 -2.71468600   -0.73038800    3.33909600
 H                 -1.66826700   -0.73972600    3.01382200
 H                 -2.82709600   -1.48090000    4.12756400
 H                 -2.88780100    0.26181700    3.76629600
 C                 -0.88756800    3.83566600   -0.94919100
 C                  0.24287000    4.56767600   -0.56048600
 C                  1.11664400    5.01793400   -1.55171700
 H                  2.00306900    5.57444800   -1.25284000
 C                  0.88799000    4.77604000   -2.90382500
 C                 -0.26287700    4.07432800   -3.26023100
 H                 -0.45959500    3.87297600   -4.31163300
 C                 -1.15042200    3.58734600   -2.30365200
 C                  0.50545300    4.88235700    0.88779700
 H                 -0.29655000    5.48938800    1.32369200
 H                  1.44484500    5.43167600    1.00008300
 H                  0.55668800    3.97703600    1.49726600
 C                  1.87966700    5.21228800   -3.95161300
 H                  2.52815200    6.01271500   -3.58198200
 H                  1.37715100    5.57075800   -4.85608700
 H                  2.52137800    4.37159100   -4.24338700
 C                 -2.35218100    2.77956300   -2.71370800
 H                 -2.26855000    1.75960700   -2.32288700
 H                 -2.43319400    2.72213900   -3.80346800
 H                 -3.28641600    3.19770000   -2.32126300
 N                  1.09576700    1.04886400   -1.81299300
 N                  1.46807200    1.56782900   -2.71359900
 C                  2.04579800    0.39134300    2.88351600
 H                  1.30172500    1.19064600    2.78814200
 C                  1.35653500   -0.75196700    3.64656800
 H                  0.55482300   -1.18616900    3.04112300
 H                  2.08637300   -1.54840200    3.84255200
 C                  0.80382000   -0.27397800    4.99195500
 H                  0.33453000   -1.11621300    5.51614000
 H                  0.02297900    0.47473400    4.81356800
 C                  1.91718400    0.33102600    5.85014900
 H                  2.63466100   -0.45751600    6.12361500
 H                  1.50634900    0.72459400    6.78722600
 C                  2.65380800    1.43745900    5.09180800
 H                  1.96149000    2.27086100    4.90957400
 H                  3.47871100    1.83068200    5.69852400
 C                  3.19561700    0.94751600    3.74126500
 H                  3.95772700    0.17496700    3.91169500
 H                  3.69774900    1.78439800    3.24642400
 C                  3.66289000    1.25338600    0.63173800
 H                  4.43076000    1.19833200    1.41433000
 C                  3.08574100    2.67634900    0.65870000
 H                  2.31230200    2.77144000   -0.11009600
 H                  2.59112200    2.87256700    1.61619700
 C                  4.16959000    3.72537600    0.40317400
 H                  3.72235200    4.72665100    0.41022100
 H                  4.90714700    3.70304800    1.21903500
 C                  4.87491000    3.46699400   -0.92922300
 H                  5.66559600    4.20767300   -1.09770300
 H                  4.14620900    3.58211100   -1.74519500
 C                  5.45593200    2.05129100   -0.96800400
 H                  5.93157400    1.85908200   -1.93717000
 H                  6.24287700    1.96213200   -0.20472300
 C                  4.37635200    0.99461900   -0.70580800
 H                  3.65406600    1.02757400   -1.52662500
 H                  4.83318300   -0.00193400   -0.72435300
 C                  3.39828100   -1.58557700    1.01905500
 H                  3.60327100   -1.67064100   -0.05836900
 C                  4.75796300   -1.57626500    1.73697200
 H                  4.59417300   -1.56766500    2.82256400
 H                  5.33789600   -0.67957600    1.49725600
 C                  5.57245000   -2.82063300    1.35926600
 H                  6.53469100   -2.81028300    1.88464300
 H                  5.79951600   -2.78181700    0.28344200
 C                  4.81429300   -4.11442300    1.66927600
 H                  5.39506200   -4.98392100    1.34008300
 H                  4.69379200   -4.20698800    2.75806700
 C                  3.43070400   -4.11410500    1.01349500
 H                  2.87159400   -5.01432100    1.29747900
 H                  3.55072100   -4.14741600   -0.07950400
 C                  2.64214700   -2.86278600    1.41060700
 H                  2.48489900   -2.88970800    2.49304500
 H                  1.64980200   -2.86519100    0.96227600
 C                  1.55817400   -2.64252000   -2.06598700
 H                  2.06742000   -3.08691600   -1.20117000
 C                  2.53874100   -1.61192900   -2.63811500
 H                  2.11240300   -1.11760500   -3.51991800
 H                  2.71749300   -0.83142600   -1.89920800
 C                  3.86716600   -2.26542700   -3.02735600
 H                  4.35129900   -2.66494800   -2.12280900
 H                  4.54571100   -1.50872600   -3.43921300
 C                  3.65604000   -3.40245900   -4.02860200
 H                  4.60993300   -3.88608800   -4.26905400
 H                  3.26499800   -2.98600900   -4.96814600
 C                  2.66242300   -4.42923300   -3.48193300
 H                  2.47884200   -5.21600100   -4.22318500
 H                  3.09988400   -4.92121200   -2.60082200
 C                  1.33383400   -3.77774100   -3.07707200
 H                  0.67519200   -4.54530400   -2.66081800
 H                  0.83821500   -3.38270300   -3.97494300
 C                 -0.51176300   -3.45016900   -0.26844700
 H                  0.43148100   -3.99946700   -0.13134000
 C                 -1.03220300   -3.06867700    1.12066400
 H                 -1.97842900   -2.53052100    1.00555500
 H                 -0.34547200   -2.36848900    1.59827700
 C                 -1.23271300   -4.29041600    2.01703700
 H                 -0.25296500   -4.74659200    2.22649500
 H                 -1.64383300   -3.97131900    2.98298400
 C                 -2.14621600   -5.32795200    1.36382700
 H                 -2.22779000   -6.22267600    1.99238800
 H                 -3.15615500   -4.90537800    1.27380300
 C                 -1.63833600   -5.69929600   -0.03067000
 H                 -2.32346700   -6.40905100   -0.50979800
 H                 -0.66631500   -6.20696000    0.05645300
 C                 -1.48388900   -4.45685200   -0.91674300
 H                 -2.47250200   -4.00293800   -1.04435100
 H                 -1.14880900   -4.76153600   -1.91237500
 C                 -1.23179900   -1.87800800   -2.64106200
 H                 -1.26422300   -2.89222500   -3.06140500
 C                 -2.63677400   -1.53005400   -2.13312300
 H                 -2.92670400   -2.13530300   -1.27176300
 H                 -2.62803100   -0.49697100   -1.77279300
 C                 -3.66333000   -1.67380700   -3.25706400
 H                 -4.66748700   -1.45445400   -2.87868700
 H                 -3.67995600   -2.71712100   -3.60578200
 C                 -3.31743400   -0.74695600   -4.42444200
 H                 -4.02906200   -0.87883800   -5.24815000
 H                 -3.41042400    0.29503200   -4.08673300
 C                 -1.88768000   -0.99062500   -4.91687400
 H                 -1.83086100   -1.98782800   -5.37748900
 H                 -1.62673900   -0.26727000   -5.69878600
 C                 -0.86535500   -0.90990400   -3.77621600
 H                 -0.84074200    0.11205700   -3.37878400
 H                  0.13348200   -1.12095100   -4.17178900
 H                 -0.50636600   -0.27062600    1.18288100
 H                  0.44982300    1.71556200    0.53595500
 H                 -1.21300700    0.59213400   -0.74373800

183
Zn•Ru-H2
 Ru                 0.46751600    0.19352700   -0.33840600
 Zn                -1.92291800    0.29157800    0.26171200
 H                  0.31933500   -0.46974000    1.13520400
 H                 -0.49273700    1.44112100    0.22551700
 H                 -0.85543000   -0.75030700   -0.84055400
 P                  1.65313600   -1.76738700   -0.96799400
 N                 -3.08808700   -0.67979700    1.54861600
 C                 -4.30646900   -0.25829200    1.88349800
 C                 -4.95885100    0.84195800    1.31083300
 H                 -5.94964800    1.05099500    1.69525900
 P                  2.07182800    1.68006400    0.57800400
 C                 -4.58677800    1.57826400    0.17134800
 N                 -3.39260900    1.51933500   -0.39066600
 C                 -5.11399000   -1.04259500    2.89950700
 H                 -5.30429200   -2.05811200    2.53690800
 H                 -6.07202100   -0.55719900    3.09331400
 H                 -4.57477700   -1.14579600    3.84296400
 C                 -5.68318300    2.42014100   -0.44976600
 H                 -5.29622600    3.31748300   -0.93445300
 H                 -6.41995200    2.70839300    0.30369100
 H                 -6.19940500    1.82997800   -1.21608000
 C                 -2.69508200   -1.96008800    2.04258500
 C                 -2.95580900   -3.09507300    1.24326400
 C                 -2.73928600   -4.35495300    1.79930700
 H                 -2.95521700   -5.24525300    1.21716500
 C                 -2.23540500   -4.49632300    3.08764100
 H                 -2.08631000   -5.48662000    3.50839100
 C                 -1.88052500   -3.37022800    3.81417500
 H                 -1.43578400   -3.48831500    4.79908900
 C                 -2.09377600   -2.08644900    3.30650200
 C                 -3.44231800   -2.94915800   -0.19583000
 H                 -2.96502600   -2.05010300   -0.60156000
 C                 -3.01224100   -4.11896200   -1.08813700
 H                 -1.94624400   -4.34047500   -0.97698000
 H                 -3.19882300   -3.87216900   -2.13876500
 H                 -3.57554800   -5.03319800   -0.86619700
 C                 -4.96116600   -2.74810700   -0.30877900
 H                 -5.49814500   -3.58064600    0.16230700
 H                 -5.25647800   -2.71051600   -1.36453900
 H                 -5.28865300   -1.81464200    0.15585100
 C                 -1.64705900   -0.87723600    4.11543000
 H                 -1.93713100    0.02169300    3.56151200
 C                 -2.28853900   -0.80459800    5.50794100
 H                 -2.00166100   -1.66411500    6.12488800
 H                 -3.38140600   -0.77789400    5.46171600
 H                 -1.95451200    0.10095300    6.02706900
 C                 -0.11800200   -0.87522300    4.24230200
 H                  0.23443500   -1.75367000    4.79654500
 H                  0.22424900    0.01862100    4.77596900
 H                  0.34292500   -0.88343700    3.25079500
 C                 -3.18116600    2.19132100   -1.62891300
 C                 -2.55892200    3.45875000   -1.64689800
 C                 -2.34847300    4.05967200   -2.89006900
 H                 -1.88725000    5.03933400   -2.94546600
 C                 -2.71502500    3.43122900   -4.07532900
 H                 -2.53284700    3.92121200   -5.02746000
 C                 -3.31710900    2.18318100   -4.03588000
 H                 -3.60188900    1.69554000   -4.96447400
 C                 -3.57167000    1.54952400   -2.81866700
 C                 -2.11426300    4.14823200   -0.35680600
 H                 -1.52113400    3.40830100    0.19728600
 C                 -3.27143100    4.59000000    0.55633900
 H                 -3.97882800    5.22331400    0.00740500
 H                 -2.87398600    5.18195200    1.38935500
 H                 -3.81489900    3.74911400    0.98788500
 C                 -1.23127500    5.37562000   -0.60544700
 H                 -0.42301500    5.17737700   -1.31148800
 H                 -0.78161400    5.70156800    0.33890000
 H                 -1.82233300    6.21545700   -0.99151000
 C                 -4.24309800    0.18342400   -2.80625100
 H                 -4.52591800   -0.05317700   -1.77652400
 C                 -3.26424700   -0.90240400   -3.26205800
 H                 -3.74400700   -1.88815700   -3.23733300
 H                 -2.92027000   -0.71986900   -4.28710800
 H                 -2.38289200   -0.93094100   -2.61394700
 C                 -5.52353500    0.14884300   -3.65061900
 H                 -6.21148400    0.95476400   -3.37348800
 H                 -5.30758800    0.24926700   -4.72047500
 H                 -6.04096500   -0.80686500   -3.50922100
 C                  0.72712700   -2.76523100   -2.26051800
 H                 -0.19541500   -2.99320200   -1.70753000
 C                  0.26308300   -1.97918400   -3.49875300
 H                  1.11681900   -1.70080200   -4.12581700
 H                 -0.22024700   -1.04975900   -3.18579100
 C                 -0.70224300   -2.81899600   -4.34204200
 H                 -1.60897200   -3.02018600   -3.75612700
 H                 -1.01693300   -2.24854400   -5.22432000
 C                 -0.07652000   -4.15041500   -4.76040800
 H                 -0.79326100   -4.74512700   -5.33910600
 H                  0.78265600   -3.95819200   -5.41977500
 C                  0.39671000   -4.93220800   -3.53414900
 H                  0.87925400   -5.86913100   -3.83746500
 H                 -0.47497600   -5.20712200   -2.92262200
 C                  1.36227900   -4.10141200   -2.68145300
 H                  2.27274400   -3.91098400   -3.26528100
 H                  1.66711900   -4.68728700   -1.80789500
 C                  3.42319500   -1.57171400   -1.60465500
 H                  3.78994300   -0.72391800   -1.01040700
 C                  3.47248700   -1.13637700   -3.07953600
 H                  3.16039600   -1.97735900   -3.71090600
 H                  2.76390700   -0.32373200   -3.26975800
 C                  4.88382100   -0.72440200   -3.50839900
 H                  5.20160100    0.15475400   -2.93320200
 H                  4.87845400   -0.42744500   -4.56418100
 C                  5.87960700   -1.86156100   -3.27611400
 H                  5.62577600   -2.70564800   -3.93356600
 H                  6.89421300   -1.54456300   -3.54436500
 C                  5.83317100   -2.32734600   -1.82049900
 H                  6.18293900   -1.51196800   -1.16950100
 H                  6.51833000   -3.16933100   -1.66566600
 C                  4.41666400   -2.72944500   -1.39048300
 H                  4.44923600   -3.03519200   -0.34117700
 H                  4.09878300   -3.60887600   -1.96600100
 C                  1.88302200   -3.07201400    0.34639800
 H                  2.52848000   -3.84311300   -0.09250700
 C                  2.59877000   -2.49875600    1.57257200
 H                  1.94679300   -1.73859000    2.01121200
 H                  3.52214700   -1.98534000    1.28106300
 C                  2.91325200   -3.57754300    2.61173300
 H                  3.64567800   -4.28415700    2.19309700
 H                  3.38240800   -3.11908400    3.49099700
 C                  1.65059600   -4.33986400    3.01866200
 H                  1.90132600   -5.15092400    3.71323700
 H                  0.97164400   -3.65893700    3.54910000
 C                  0.92586100   -4.88839900    1.79027500
 H                  0.00722300   -5.40155700    2.08818700
 H                  1.56453600   -5.63502500    1.29366100
 C                  0.59380300   -3.77280000    0.79381800
 H                 -0.08595600   -3.04314500    1.25186700
 H                  0.06505900   -4.21013600   -0.05895500
 C                  2.85306800    2.86713100   -0.64517500
 H                  3.58896200    3.47376900   -0.10209200
 C                  1.83464600    3.83549200   -1.25828500
 H                  1.40079400    4.45956000   -0.47270200
 H                  1.00725500    3.26938200   -1.70678500
 C                  2.46769700    4.75004200   -2.31195900
 H                  1.69409800    5.38847100   -2.75662500
 H                  3.18659600    5.42165400   -1.82000900
 C                  3.19279500    3.95427000   -3.39767600
 H                  3.66181000    4.63224700   -4.12036800
 H                  2.46125700    3.34978600   -3.95352900
 C                  4.23744500    3.02727600   -2.77408700
 H                  5.01737300    3.63147700   -2.28758800
 H                  4.73403300    2.43312900   -3.55074800
 C                  3.59166700    2.09784200   -1.74471100
 H                  2.87298900    1.44693400   -2.25227400
 H                  4.34998700    1.43723600   -1.30839300
 C                  3.58962900    1.03445400    1.49107600
 H                  3.83744500    0.12223700    0.93126100
 C                  4.85799000    1.90782200    1.51273700
 H                  5.15938700    2.20063200    0.50306200
 H                  4.66232900    2.83612100    2.06571800
 C                  6.02750900    1.16189100    2.16841800
 H                  6.28111600    0.28851700    1.54898300
 H                  6.91478900    1.80614600    2.18190200
 C                  5.68853500    0.69038500    3.58338900
 H                  5.53705800    1.56743100    4.22921900
 H                  6.52639300    0.12500200    4.00796900
 C                  4.41527000   -0.15701700    3.57879600
 H                  4.14198500   -0.44705900    4.60058600
 H                  4.60210900   -1.08663200    3.02522400
 C                  3.25649300    0.60390800    2.92933300
 H                  3.06241100    1.50000000    3.53195300
 H                  2.34182600    0.00748800    2.95186900
 C                  1.23538400    2.90289700    1.73201900
 H                  0.52249900    3.36198100    1.03329700
 C                  2.08687400    4.03927600    2.31970300
 H                  2.71558900    4.50734400    1.55393600
 H                  2.76653300    3.63860300    3.08379800
 C                  1.18832100    5.10736800    2.95816000
 H                  1.80444300    5.89941200    3.40060500
 H                  0.58840700    5.58042800    2.16739700
 C                  0.25033600    4.51316200    4.01290100
 H                 -0.41869800    5.28926400    4.40331900
 H                  0.84999700    4.15547900    4.86267500
 C                 -0.55523300    3.33995400    3.44752600
 H                 -1.17301800    2.88853900    4.23412000
 H                 -1.24719300    3.70379600    2.67361500
 C                  0.36945700    2.28273500    2.83973000
 H                 -0.20798400    1.44647500    2.44161100
 H                  1.00527300    1.87857600    3.63444800
 H                  0.83420300    0.63886200   -1.98671800
 H                  0.15562600    1.13652100   -1.76129200

183
Zn•Ru-N2
 Ru                 0.44696600    0.17802900   -0.30094100
 Zn                -1.94697400    0.26172700    0.30166100
 H                  0.34092000   -0.49709700    1.16059000
 H                 -0.53511400    1.42184000    0.24608500
 H                 -0.83889500   -0.83521700   -0.73533600
 P                  1.68119400   -1.76574100   -0.94730200
 N                 -3.13220500   -0.76055900    1.52345600
 C                 -4.36788800   -0.36546700    1.83097700
 C                 -5.02396100    0.73257500    1.25999000
 H                 -6.03137900    0.91315400    1.61452900
 P                  2.03316200    1.66744100    0.69976600
 C                 -4.62651300    1.50416000    0.15191100
 N                 -3.41041600    1.48400100   -0.36143100
 C                 -5.18712200   -1.18207700    2.81130100
 H                 -5.34556600   -2.19619400    2.43011500
 H                 -6.16024400   -0.71962300    2.98493500
 H                 -4.67166000   -1.28609300    3.76817200
 C                 -5.71520700    2.33593400   -0.49501900
 H                 -5.32887900    3.25284500   -0.94234500
 H                 -6.49018800    2.58937100    0.23218700
 H                 -6.18378000    1.75207400   -1.29621200
 C                 -2.73720600   -2.05051100    1.99082100
 C                 -2.96754200   -3.16554700    1.15438400
 C                 -2.74748900   -4.43784300    1.68005800
 H                 -2.94046600   -5.31415900    1.06950500
 C                 -2.26932800   -4.60979700    2.97448500
 H                 -2.11746200   -5.60986900    3.37038900
 C                 -1.94443100   -3.50085800    3.74018900
 H                 -1.51992700   -3.64147800    4.73101800
 C                 -2.16357300   -2.20605900    3.26405000
 C                 -3.42485900   -2.98569800   -0.29060400
 H                 -2.94653700   -2.07275800   -0.66232900
 C                 -2.96710200   -4.12843100   -1.20375300
 H                 -1.90080300   -4.34207700   -1.08069700
 H                 -3.13963200   -3.85735400   -2.25068400
 H                 -3.52443300   -5.05353500   -1.01400300
 C                 -4.94223500   -2.79331300   -0.43392800
 H                 -5.48337200   -3.64512900   -0.00382900
 H                 -5.21068200   -2.72357900   -1.49526300
 H                 -5.28970300   -1.87817800    0.05179300
 C                 -1.75128200   -1.01465100    4.11577800
 H                 -2.05259300   -0.10458400    3.58648800
 C                 -2.41152600   -0.99840200    5.50113400
 H                 -2.10957100   -1.86690800    6.09791100
 H                 -3.50410100   -1.00028000    5.44021600
 H                 -2.10892400   -0.09933300    6.04989800
 C                 -0.22412400   -0.98834900    4.26040700
 H                  0.13825600   -1.87868200    4.78859300
 H                  0.09605100   -0.10733200    4.82801300
 H                  0.24797200   -0.95569800    3.27448200
 C                 -3.15012500    2.20626300   -1.56165200
 C                 -2.54664600    3.48049100   -1.49519700
 C                 -2.27335800    4.13203300   -2.69935600
 H                 -1.81785400    5.11599900   -2.68979600
 C                 -2.56482500    3.54580900   -3.92604300
 H                 -2.32979800    4.07091600   -4.84712700
 C                 -3.15236800    2.29110100   -3.96906600
 H                 -3.37337300    1.83593300   -4.93077100
 C                 -3.46526800    1.60639800   -2.79402500
 C                 -2.19162200    4.12210600   -0.15449200
 H                 -1.64454400    3.35974700    0.41626000
 C                 -3.41129200    4.54033700    0.68543500
 H                 -4.07557200    5.19247200    0.10556500
 H                 -3.07557900    5.10437200    1.56375900
 H                 -3.98655500    3.68866800    1.04953400
 C                 -1.28648600    5.34971800   -0.29641000
 H                 -0.43171500    5.16788400   -0.94967900
 H                 -0.90428300    5.63960100    0.68845200
 H                 -1.84290000    6.20733500   -0.69443900
 C                 -4.11595500    0.23233200   -2.86831400
 H                 -4.45981200   -0.04082600   -1.86630100
 C                 -3.09585200   -0.82789100   -3.29363100
 H                 -3.56586900   -1.81766900   -3.33830800
 H                 -2.68053900   -0.60395000   -4.28341900
 H                 -2.26331400   -0.87486300   -2.58480600
 C                 -5.34063000    0.21110400   -3.79182200
 H                 -6.05498000    0.99939200   -3.53086000
 H                 -5.06026400    0.35049200   -4.84209600
 H                 -5.85280200   -0.75478700   -3.71499500
 N                  0.37487900    1.03296000   -2.13721600
 N                  0.25259600    1.49942600   -3.13281400
 C                  0.80369100   -2.78611300   -2.25967600
 H                 -0.11943600   -3.04267100   -1.72114400
 C                  0.33013900   -2.01396200   -3.50134200
 H                  1.17979300   -1.69157000   -4.11255900
 H                 -0.19931300   -1.11323600   -3.19108800
 C                 -0.59468500   -2.87930800   -4.36386200
 H                 -1.50656100   -3.10410300   -3.79421200
 H                 -0.90805500   -2.31449600   -5.25010600
 C                  0.07307900   -4.19249500   -4.77308400
 H                 -0.61844900   -4.80716900   -5.36145700
 H                  0.93568000   -3.97628100   -5.42030900
 C                  0.55129600   -4.95979500   -3.53979700
 H                  1.06366400   -5.88323000   -3.83544300
 H                 -0.32013400   -5.25829700   -2.93891000
 C                  1.48277400   -4.10201100   -2.67602300
 H                  2.39189100   -3.88161900   -3.25140300
 H                  1.79693900   -4.68169100   -1.80194600
 C                  3.45797900   -1.53260000   -1.54270500
 H                  3.80143700   -0.69308000   -0.92298800
 C                  3.51770300   -1.06048800   -3.00630200
 H                  3.22373500   -1.89056000   -3.66045100
 H                  2.80072200   -0.25286900   -3.18586600
 C                  4.92878100   -0.62117500   -3.40805200
 H                  5.22713800    0.24979900   -2.81049200
 H                  4.93277400   -0.30195600   -4.45723800
 C                  5.93746000   -1.74917600   -3.18644300
 H                  5.70346200   -2.58321500   -3.86380000
 H                  6.95056600   -1.41275200   -3.43602800
 C                  5.88112900   -2.24546900   -1.74106500
 H                  6.20947300   -1.43797100   -1.06940700
 H                  6.57813200   -3.07923200   -1.59485600
 C                  4.46597300   -2.67898100   -1.33816200
 H                  4.48803200   -3.00538400   -0.29453500
 H                  4.17051200   -3.55132100   -1.93550300
 C                  1.89899300   -3.08248700    0.36039100
 H                  2.56005900   -3.83995200   -0.07891500
 C                  2.58933900   -2.53080600    1.60995500
 H                  1.92681200   -1.78380700    2.05507600
 H                  3.51537100   -2.00876900    1.34410600
 C                  2.89339000   -3.63070400    2.63062800
 H                  3.63578400   -4.32408900    2.20752100
 H                  3.34673100   -3.18993800    3.52688700
 C                  1.62974600   -4.40873700    3.00214100
 H                  1.87479000   -5.23170000    3.68456600
 H                  0.93734700   -3.74300100    3.53466800
 C                  0.93040100   -4.93674500    1.75079000
 H                  0.01012700   -5.46187100    2.02148400
 H                  1.58289800   -5.66865000    1.25028800
 C                  0.60782100   -3.80345900    0.77162700
 H                 -0.08677400   -3.08903700    1.23174500
 H                  0.09757800   -4.22923300   -0.09767300
 C                  2.85115500    2.89416000   -0.45844300
 H                  3.60077400    3.45415500    0.11490600
 C                  1.86166900    3.92389000   -1.02094000
 H                  1.47939200    4.54468000   -0.20584100
 H                  0.99599600    3.41575300   -1.46070800
 C                  2.50663600    4.84224000   -2.06409400
 H                  1.74434500    5.51299100   -2.47929100
 H                  3.25321200    5.48047700   -1.56860900
 C                  3.19071200    4.05250100   -3.18008000
 H                  3.66186800    4.73563600   -3.89651600
 H                  2.43612100    3.47567700   -3.73297400
 C                  4.22752600    3.09365800   -2.59325200
 H                  5.02244200    3.67313700   -2.10065500
 H                  4.70565500    2.51161600   -3.39022900
 C                  3.57989900    2.14682100   -1.58124400
 H                  2.86352700    1.50411600   -2.09942100
 H                  4.33851700    1.47781400   -1.15791300
 C                  3.52061600    0.98311800    1.63547200
 H                  3.77023000    0.07890000    1.06460500
 C                  4.79741900    1.84268700    1.69780200
 H                  5.12630100    2.14088900    0.69841000
 H                  4.59814800    2.76780700    2.25487200
 C                  5.94399500    1.08002600    2.37412000
 H                  6.20491800    0.20984500    1.75328000
 H                  6.83586900    1.71669800    2.41407800
 C                  5.56641600    0.59944200    3.77579300
 H                  5.40226400    1.47174700    4.42496100
 H                  6.38964800    0.02577200    4.21739300
 C                  4.29030000   -0.24163700    3.72764900
 H                  3.98864500   -0.54390800    4.73783000
 H                  4.48906300   -1.16411800    3.16719900
 C                  3.15114400    0.53215800    3.05880500
 H                  2.94402100    1.41871800    3.67041700
 H                  2.23482500   -0.06187400    3.04938500
 C                  1.16376700    2.85063000    1.86911700
 H                  0.47876900    3.34377200    1.16532700
 C                  2.01355700    3.95132900    2.52561700
 H                  2.67068600    4.44003400    1.79782500
 H                  2.66642400    3.51044600    3.29050300
 C                  1.11497800    5.00619700    3.18470700
 H                  1.73204200    5.76867400    3.67509400
 H                  0.54308400    5.52182400    2.40023600
 C                  0.14285800    4.38299200    4.19039600
 H                 -0.52476300    5.15188400    4.59699200
 H                  0.71599100    3.98065200    5.03851000
 C                 -0.66515400    3.24762100    3.55578500
 H                 -1.30957300    2.77322900    4.30656100
 H                 -1.33159200    3.65583600    2.78185000
 C                  0.25837700    2.20109400    2.92721300
 H                 -0.32194500    1.39148500    2.48090000
 H                  0.86589200    1.75309800    3.72011900

181
Zn•Ru
 Ru                 0.41611600    0.13091100   -0.19911100
 Zn                -1.97236900   -0.37064100   -0.00627100
 H                  0.31711300   -0.53849900    1.19906800
 H                 -0.90008800    1.10543100    0.23140900
 H                 -0.54645200   -1.10913100   -0.88099400
 P                  2.15257300   -1.39591100   -0.70314100
 N                 -2.92888300   -1.78258100    1.02454400
 C                 -4.25410700   -1.86697300    1.07592100
 C                 -5.13229300   -1.06293400    0.32862800
 H                 -6.18228200   -1.31038100    0.42426500
 P                  1.44632600    2.08846000    0.58350600
 C                 -4.84135100    0.00490700   -0.53741000
 N                 -3.62811600    0.50802800   -0.71713400
 C                 -4.90725900   -2.91841000    1.95558200
 H                 -4.68419800   -3.92707200    1.59726000
 H                 -5.99092000   -2.78822900    1.97472600
 H                 -4.52794900   -2.86407000    2.97920100
 C                 -6.01467000    0.59318300   -1.29595200
 H                 -6.05398200    1.68139000   -1.20581300
 H                 -6.95998700    0.17429600   -0.94587400
 H                 -5.91013900    0.36815300   -2.36267700
 C                 -2.19229800   -2.78298400    1.72292400
 C                 -1.94618500   -4.02084400    1.09083400
 C                 -1.43015400   -5.05758400    1.86902900
 H                 -1.25848800   -6.03247000    1.42506600
 C                 -1.11191400   -4.86441100    3.20767300
 H                 -0.73137700   -5.69060300    3.80148500
 C                 -1.21967600   -3.59872500    3.76466700
 H                 -0.89781800   -3.44369200    4.78950400
 C                 -1.73750500   -2.52980900    3.02936600
 C                 -2.16644900   -4.20703000   -0.41120400
 H                 -1.86543900   -3.26212400   -0.88414600
 C                 -1.27488500   -5.31424500   -0.98710100
 H                 -0.23266500   -5.20478300   -0.67188200
 H                 -1.30466200   -5.28644300   -2.08098400
 H                 -1.61937200   -6.31000500   -0.68326500
 C                 -3.61954000   -4.48910300   -0.82696000
 H                 -4.01760000   -5.35549500   -0.28423000
 H                 -3.65728700   -4.72171600   -1.89768100
 H                 -4.27765000   -3.63455000   -0.65760900
 C                 -1.79366300   -1.12967300    3.62748200
 H                 -1.75894400   -0.42389000    2.78967400
 C                 -3.09220900   -0.85556800    4.39798700
 H                 -3.24076400   -1.59559700    5.19398200
 H                 -3.96331300   -0.87861800    3.73698700
 H                 -3.05470400    0.13801500    4.86006300
 C                 -0.57280600   -0.84015600    4.50789400
 H                 -0.54794600   -1.47160500    5.40308000
 H                 -0.59422500    0.19840500    4.85015800
 H                  0.35655000   -0.99281600    3.94849000
 C                 -3.49613200    1.69235600   -1.49829300
 C                 -3.60541700    2.94912100   -0.86038700
 C                 -3.58259500    4.09312500   -1.65830300
 H                 -3.68675600    5.07155800   -1.20187400
 C                 -3.40636000    4.01439900   -3.03541400
 H                 -3.39839200    4.91969500   -3.63574200
 C                 -3.20064700    2.78008800   -3.62957900
 H                 -3.01450800    2.72459600   -4.69918000
 C                 -3.23629000    1.60431100   -2.87608700
 C                 -3.70252300    3.06290800    0.65978100
 H                 -3.02743900    2.30063600    1.07324300
 C                 -5.10830300    2.79105700    1.22110300
 H                 -5.84963500    3.43778100    0.73587600
 H                 -5.12591400    3.00808300    2.29549400
 H                 -5.41525200    1.75118100    1.09634400
 C                 -3.23191700    4.42876500    1.17177700
 H                 -2.25739000    4.70617100    0.75816200
 H                 -3.14641600    4.40863900    2.26269700
 H                 -3.94681400    5.22205000    0.92279500
 C                 -2.94665700    0.27701900   -3.55645600
 H                 -3.03593100   -0.51573700   -2.80701400
 C                 -1.50259500    0.26775200   -4.07478100
 H                 -1.25046200   -0.70783400   -4.50480000
 H                 -1.35539500    1.02704600   -4.85255200
 H                 -0.80109100    0.47698800   -3.25917600
 C                 -3.93214400   -0.03892400   -4.68865400
 H                 -4.96709200   -0.04859400   -4.33176400
 H                 -3.86502500    0.69990700   -5.49574000
 H                 -3.71354400   -1.02263100   -5.11933900
 C                  1.62925700   -2.73452100   -1.90330100
 H                  0.81138300   -3.20384600   -1.33753400
 C                  0.97391500   -2.19522100   -3.18245800
 H                  1.71293200   -1.70082200   -3.82217200
 H                  0.22957200   -1.44577400   -2.90697800
 C                  0.31948300   -3.32287900   -3.98347100
 H                 -0.50795500   -3.74541000   -3.39751800
 H                 -0.12006800   -2.92100900   -4.90525900
 C                  1.32969600   -4.42390500   -4.31859400
 H                  0.83953800   -5.24486200   -4.85550700
 H                  2.09177100   -4.01284000   -4.99697200
 C                  2.01743900   -4.95407900   -3.05728700
 H                  2.77839100   -5.69717200   -3.32488800
 H                  1.27706600   -5.47153300   -2.43310400
 C                  2.65744000   -3.82421100   -2.24010900
 H                  3.47975800   -3.38862000   -2.82328100
 H                  3.10390200   -4.23942500   -1.32901500
 C                  3.79477000   -0.72030200   -1.35624000
 H                  3.86547700    0.24121200   -0.83361700
 C                  3.75712700   -0.38030700   -2.85639200
 H                  3.77150800   -1.30833900   -3.44148100
 H                  2.83020500    0.14054700   -3.11560800
 C                  4.96819900    0.46335200   -3.26544400
 H                  4.94139700    1.42512600   -2.73190100
 H                  4.91805200    0.69524500   -4.33607700
 C                  6.27447800   -0.26154500   -2.93561800
 H                  6.34683500   -1.16825600   -3.55338500
 H                  7.13711700    0.36503800   -3.19082700
 C                  6.32195700   -0.65576500   -1.45846300
 H                  6.36089100    0.25635800   -0.84399000
 H                  7.23797400   -1.21851900   -1.24264300
 C                  5.09633500   -1.47737800   -1.03741400
 H                  5.17614900   -1.69028100    0.03270900
 H                  5.10683400   -2.44619200   -1.55428900
 C                  2.71711000   -2.42607400    0.74760100
 H                  3.59910900   -2.99373000    0.42281000
 C                  3.12773800   -1.51107700    1.90664500
 H                  2.23990800   -0.94294600    2.20792200
 H                  3.86872400   -0.77512100    1.57339700
 C                  3.67523400   -2.29420900    3.10070600
 H                  4.61653000   -2.78695700    2.81464500
 H                  3.91686300   -1.60204900    3.91751400
 C                  2.67387700   -3.35242400    3.57052800
 H                  3.10160600   -3.94775500    4.38634400
 H                  1.77959400   -2.85566000    3.97166800
 C                  2.25321800   -4.25660000    2.41130000
 H                  1.50941300   -4.98472500    2.74860000
 H                  3.12725000   -4.82739600    2.06193700
 C                  1.68299700   -3.44725700    1.24165200
 H                  0.76678700   -2.92863600    1.55143400
 H                  1.40094600   -4.13789700    0.44015500
 C                  1.40679600    3.25915700   -0.88146600
 H                  2.07385300    4.11017700   -0.69308200
 C                  0.01729100    3.83709800   -1.19600100
 H                 -0.33515100    4.46005700   -0.36711500
 H                 -0.71259000    3.02514500   -1.31455600
 C                  0.05512700    4.68721900   -2.46984100
 H                 -0.94499000    5.08368900   -2.67020200
 H                  0.71943200    5.55014600   -2.31099800
 C                  0.55511800    3.87997400   -3.66793400
 H                  0.58185700    4.50453000   -4.56886400
 H                 -0.15394900    3.06302600   -3.86342600
 C                  1.94016700    3.29534800   -3.38348700
 H                  2.66882300    4.11357000   -3.28681500
 H                  2.27733300    2.66792900   -4.21819400
 C                  1.93346400    2.47605200   -2.09318100
 H                  1.29079800    1.58931200   -2.23997400
 H                  2.93744900    2.09034800   -1.88512600
 C                  3.24790100    2.15290700    1.14238500
 H                  3.68025300    1.29747700    0.61074800
 C                  4.09072400    3.37699100    0.74769500
 H                  4.03103200    3.55517100   -0.33127500
 H                  3.70362300    4.27893500    1.24102300
 C                  5.56468700    3.17580800    1.12223100
 H                  5.97148000    2.35089000    0.51816700
 H                  6.13978600    4.07137000    0.85843100
 C                  5.74311900    2.84258500    2.60419200
 H                  5.42967300    3.70553400    3.20938800
 H                  6.80127800    2.66536000    2.82943400
 C                  4.90093900    1.62591600    2.99188100
 H                  4.99990500    1.41581700    4.06354600
 H                  5.27706500    0.73978700    2.46026800
 C                  3.42651400    1.84480800    2.64004900
 H                  3.05198300    2.68236300    3.24031700
 H                  2.83878500    0.96729900    2.92309200
 C                  0.45876500    3.03761800    1.84622100
 H                 -0.48375200    3.18269000    1.30038500
 C                  0.98412100    4.42423300    2.24549300
 H                  1.20360600    5.02676200    1.35519500
 H                  1.92833800    4.32551700    2.79502400
 C                 -0.02669900    5.16104600    3.13308100
 H                  0.39313800    6.12081100    3.45768800
 H                 -0.92143800    5.39274700    2.54161800
 C                 -0.42949900    4.32245700    4.35004900
 H                 -1.18811400    4.85266800    4.93818400
 H                  0.44574200    4.19603500    5.00417300
 C                 -0.94226500    2.93885800    3.93846100
 H                 -1.18278400    2.34875000    4.83156700
 H                 -1.87760500    3.04261600    3.37192000
 C                  0.08272100    2.20022200    3.07486600
 H                 -0.31263000    1.24047100    2.73212500
 H                  0.96709700    1.98154400    3.68482000

183
Mg•Ru-H2
 Ru                 0.49065300    0.24311900   -0.45970500
 H                  0.02085200   -0.32903400    1.02133200
 H                 -0.41223200    1.59716600   -0.11535400
 H                 -0.85442400   -0.53545900   -1.11493300
 P                  1.52904500   -1.84664600   -0.92524000
 N                 -3.27049300   -0.49602600    1.50923000
 C                 -4.45893900    0.02023600    1.82983000
 C                 -5.02799200    1.15296500    1.23194200
 H                 -6.00776600    1.43425000    1.59922800
 P                  2.12567100    1.61953700    0.58500800
 C                 -4.59539600    1.84278100    0.08109200
 N                 -3.39651600    1.70143800   -0.45362200
 C                 -5.32154200   -0.67485900    2.86592100
 H                 -5.50474100   -1.71656400    2.58341800
 H                 -6.28181400   -0.16910500    2.97920800
 H                 -4.82281100   -0.69515700    3.83856400
 C                 -5.64083000    2.71751500   -0.58252700
 H                 -5.20310100    3.55076400   -1.13395800
 H                 -6.34520700    3.10595600    0.15721500
 H                 -6.20910500    2.11056200   -1.29725000
 C                 -2.98096300   -1.79485900    2.02759800
 C                 -3.25792300   -2.91492900    1.21228100
 C                 -3.12166300   -4.18674100    1.76702100
 H                 -3.35266600   -5.06317200    1.16989800
 C                 -2.67634200   -4.35790900    3.07272200
 H                 -2.58447200   -5.35636000    3.49052400
 C                 -2.30706300   -3.25213600    3.82334200
 H                 -1.90973000   -3.39595800    4.82462800
 C                 -2.44673400   -1.95776300    3.31852600
 C                 -3.68765700   -2.74043700   -0.24125900
 H                 -3.15352500   -1.86593700   -0.63389000
 C                 -3.29465500   -3.92759400   -1.12740600
 H                 -2.24410300   -4.20185500   -0.99040300
 H                 -3.44211900   -3.67003900   -2.18134000
 H                 -3.90829800   -4.81262200   -0.92181200
 C                 -5.18957400   -2.45558000   -0.38870800
 H                 -5.78008400   -3.27303700    0.04273400
 H                 -5.45483100   -2.36919200   -1.44958000
 H                 -5.47800600   -1.52213400    0.10157400
 C                 -1.99099000   -0.77104200    4.15446200
 H                 -2.34637500    0.14156900    3.66415200
 C                 -2.54610700   -0.78405000    5.58489800
 H                 -2.13636000   -1.61694600    6.16775800
 H                 -3.63725300   -0.87228900    5.60345900
 H                 -2.27223400    0.14240700    6.10178500
 C                 -0.45722300   -0.71579200    4.18055000
 H                 -0.04117900   -1.61098400    4.65929100
 H                 -0.10926600    0.16031900    4.74035500
 H                 -0.05908300   -0.65554800    3.16338600
 C                 -3.12309000    2.33223100   -1.70313800
 C                 -2.43549800    3.56416100   -1.72927800
 C                 -2.15000500    4.12754800   -2.97404600
 H                 -1.63208500    5.07894200   -3.02989000
 C                 -2.50930200    3.49255000   -4.15821100
 H                 -2.27067500    3.95049000   -5.11383300
 C                 -3.17240100    2.27579600   -4.11270000
 H                 -3.44720800    1.78026700   -5.04035500
 C                 -3.49757000    1.68080200   -2.89239400
 C                 -2.00651100    4.25295600   -0.43726000
 H                 -1.55981100    3.47258800    0.19310700
 C                 -3.17178500    4.87630300    0.34919700
 H                 -3.74768900    5.55927000   -0.28697800
 H                 -2.78020500    5.45632300    1.19340200
 H                 -3.84981700    4.12582600    0.75824900
 C                 -0.94663800    5.33495800   -0.65974300
 H                 -0.12815400    4.98345300   -1.29106000
 H                 -0.52642500    5.64314200    0.30389300
 H                 -1.37892800    6.22927500   -1.12535300
 C                 -4.22714300    0.34522100   -2.87902200
 H                 -4.50756000    0.11734000   -1.84603800
 C                 -3.30611800   -0.78214300   -3.35725400
 H                 -3.83255400   -1.74377500   -3.33361800
 H                 -2.96828400   -0.60954500   -4.38614300
 H                 -2.41579700   -0.85780400   -2.72454700
 C                 -5.51848500    0.37702500   -3.70713900
 H                 -6.16631400    1.20882600   -3.41139700
 H                 -5.30906600    0.48373000   -4.77776000
 H                 -6.07671600   -0.55660500   -3.57264400
 C                  0.60204600   -2.80636900   -2.24574000
 H                 -0.36241100   -2.95238100   -1.73736200
 C                  0.25918100   -2.02385800   -3.52551700
 H                  1.16129100   -1.83229600   -4.11719500
 H                 -0.16441800   -1.05106600   -3.26206300
 C                 -0.72955200   -2.81349600   -4.39034200
 H                 -1.67350100   -2.93019300   -3.84073600
 H                 -0.96255500   -2.24668400   -5.29999900
 C                 -0.18796800   -4.19917900   -4.74579500
 H                 -0.92157700   -4.75671900   -5.34019400
 H                  0.71031900   -4.08959800   -5.37103900
 C                  0.17380100   -4.97822100   -3.48013400
 H                  0.59973100   -5.95529100   -3.73829800
 H                 -0.74144600   -5.17327500   -2.90219500
 C                  1.15825300   -4.19503500   -2.60404100
 H                  2.10491300   -4.08361800   -3.14971200
 H                  1.38303100   -4.77758500   -1.70429700
 C                  3.34217600   -1.79489000   -1.45949400
 H                  3.73215000   -0.95909100   -0.86287400
 C                  3.50362100   -1.40074100   -2.93770700
 H                  3.16282300   -2.23072000   -3.56892900
 H                  2.86932600   -0.54218700   -3.18273300
 C                  4.96263600   -1.10372100   -3.29552500
 H                  5.31267600   -0.23720100   -2.72005300
 H                  5.03680500   -0.83199200   -4.35548900
 C                  5.85689500   -2.30462800   -2.98507400
 H                  5.57492500   -3.14493200   -3.63587800
 H                  6.90502200   -2.07050000   -3.20533500
 C                  5.69999400   -2.72581300   -1.52370300
 H                  6.07442100   -1.92000700   -0.87450500
 H                  6.31209700   -3.61055500   -1.31170100
 C                  4.23716600   -3.01215800   -1.16099200
 H                  4.19279200   -3.28449600   -0.10257600
 H                  3.88647500   -3.88506700   -1.72768600
 C                  1.59051900   -3.13482300    0.42411700
 H                  2.22463300   -3.94609800    0.04581800
 C                  2.24640400   -2.57231900    1.68776100
 H                  1.59785000   -1.78074500    2.07492900
 H                  3.20661300   -2.10026500    1.45047300
 C                  2.45032200   -3.65021100    2.75535700
 H                  3.18188500   -4.38717100    2.39114300
 H                  2.87752600   -3.20102100    3.66032300
 C                  1.13679600   -4.36175000    3.08546500
 H                  1.31276300   -5.17751200    3.79730300
 H                  0.45254200   -3.65302800    3.57043900
 C                  0.46676800   -4.88959100    1.81759200
 H                 -0.48857900   -5.36246000    2.06132400
 H                  1.10292900   -5.66531700    1.36439800
 C                  0.24452000   -3.76909800    0.79590900
 H                 -0.42793600   -3.00667700    1.20996000
 H                 -0.25195800   -4.18984600   -0.08387000
 C                  3.11150500    2.70486300   -0.58660500
 H                  3.84045900    3.26449400    0.01326200
 C                  2.24738500    3.73869900   -1.31997400
 H                  1.78769700    4.41662100   -0.59553200
 H                  1.42771700    3.23077800   -1.84561800
 C                  3.06388900    4.57255000   -2.31319500
 H                  2.39815700    5.26169500   -2.84712800
 H                  3.78048800    5.19390000   -1.75612600
 C                  3.83154300    3.69505000   -3.30233500
 H                  4.43196000    4.31537800   -3.97807000
 H                  3.11590200    3.14128300   -3.92746300
 C                  4.71970800    2.69804400   -2.55648900
 H                  5.49090200    3.24550300   -1.99466700
 H                  5.24529600    2.04892700   -3.26713500
 C                  3.88965600    1.84843400   -1.59186100
 H                  3.17498100    1.25063200   -2.16654900
 H                  4.53758200    1.13441600   -1.06978200
 C                  3.51115200    0.88150800    1.63420500
 H                  3.73554100   -0.05445200    1.10349000
 C                  4.83843300    1.65404700    1.75857600
 H                  5.24766500    1.90639300    0.77639200
 H                  4.67206100    2.60347000    2.28380000
 C                  5.88559000    0.83122700    2.52057200
 H                  6.12238300   -0.06992600    1.93522500
 H                  6.81603100    1.40556600    2.60395200
 C                  5.39030800    0.41244700    3.90554600
 H                  5.24988400    1.30987600    4.52539500
 H                  6.14239400   -0.20626800    4.40904600
 C                  4.06231400   -0.33802100    3.79648500
 H                  3.67986400   -0.59249600    4.79249100
 H                  4.22778000   -1.28648000    3.26898700
 C                  3.02426000    0.49583600    3.04094100
 H                  2.84391300    1.41123900    3.61832900
 H                  2.07031300   -0.03359100    2.98705000
 C                  1.30536700    2.94120800    1.64143700
 H                  0.70040600    3.45115500    0.87897000
 C                  2.21483900    3.99740600    2.29029400
 H                  2.93611200    4.39883900    1.56980800
 H                  2.79932300    3.53719200    3.09794100
 C                  1.38759700    5.15007600    2.87430500
 H                  2.05093100    5.87685800    3.35853000
 H                  0.88780600    5.68065200    2.05154500
 C                  0.33374000    4.65008900    3.86587200
 H                 -0.27699800    5.48718800    4.22426900
 H                  0.84170900    4.22880200    4.74573700
 C                 -0.54950100    3.56966100    3.23687300
 H                 -1.26216200    3.18144500    3.97541800
 H                 -1.14635100    4.01072600    2.42578600
 C                  0.29666200    2.42246900    2.67847400
 H                 -0.33885900    1.65705000    2.22796000
 H                  0.82026800    1.93954900    3.50990900
 H                  1.10304600    0.56175600   -2.04603900
 H                  0.45526200    1.14534000   -1.90891800
 Mg                -1.93959400    0.40156800    0.23693500

183
Mg•Ru-N2
 Ru                 0.42278900    0.16613600   -0.36276400
 Mg                -2.05186700    0.35161400    0.21935700
 P                  2.07610500    1.54368600    0.71870500
 P                  1.53187300   -1.89677100   -0.86682600
 N                 -3.48592500   -0.60498000    1.32626500
 C                 -4.75046100   -0.19476900    1.43346500
 C                 -5.29940000    0.90380100    0.75569300
 H                 -6.34990300    1.09032900    0.94620800
 C                 -4.71288700    1.71544500   -0.23486500
 N                 -3.42986900    1.67966400   -0.55082300
 C                 -5.73207100   -0.98954900    2.27592800
 H                 -5.27812800   -1.36469700    3.19575000
 H                 -6.08316700   -1.86388100    1.71551400
 H                 -6.60241900   -0.38082400    2.52941000
 C                 -5.66102100    2.63072700   -0.98406400
 H                 -5.17992200    3.56149800   -1.29001300
 H                 -6.53902500    2.86325100   -0.37708700
 H                 -6.00593600    2.12653000   -1.89462100
 C                 -3.16398100   -1.85930200    1.92707000
 C                 -3.52545500   -3.05354200    1.26870800
 C                 -3.28010300   -4.26711100    1.90895700
 H                 -3.55743400   -5.19769600    1.42228400
 C                 -2.69709200   -4.30723800    3.16921200
 H                 -2.53595500   -5.25930800    3.66659300
 C                 -2.29673700   -3.12767000    3.78017300
 H                 -1.82330900   -3.17215000    4.75636900
 C                 -2.49865800   -1.88998200    3.16597200
 C                 -4.14254600   -3.03112200   -0.12339600
 H                 -4.57651400   -2.04047000   -0.28889900
 C                 -3.05123600   -3.22516700   -1.18541100
 H                 -2.27551500   -2.45722700   -1.09794700
 H                 -3.47547300   -3.16746700   -2.19482000
 H                 -2.56788500   -4.20369400   -1.07153300
 C                 -5.26760500   -4.05582600   -0.30818900
 H                 -4.88948400   -5.08451900   -0.30674600
 H                 -5.76495800   -3.89515000   -1.27093000
 H                 -6.02078600   -3.97432500    0.48316900
 C                 -2.05368600   -0.60891200    3.85422200
 H                 -1.96994100    0.16485500    3.08376600
 C                 -3.09740400   -0.11816200    4.86690500
 H                 -4.05020100    0.10751200    4.37837700
 H                 -2.75025600    0.79618300    5.36229300
 H                 -3.27879400   -0.87608900    5.63849300
 C                 -0.67706900   -0.74590500    4.51117900
 H                 -0.68399600   -1.46246700    5.34028300
 H                 -0.36055800    0.21900800    4.92037900
 H                  0.07158600   -1.07012500    3.78066300
 C                 -2.94401700    2.50214600   -1.61089800
 C                 -2.27837000    3.70880300   -1.30023300
 C                 -1.72695600    4.44175000   -2.35237600
 H                 -1.20431300    5.37004100   -2.14972600
 C                 -1.82277100    4.00577100   -3.66917400
 H                 -1.37373100    4.58819200   -4.46831100
 C                 -2.49073400    2.82610900   -3.95626000
 H                 -2.55875200    2.48825000   -4.98671400
 C                 -3.06733000    2.06090400   -2.94100400
 C                 -2.15804700    4.19364800    0.14245400
 H                 -1.78683300    3.34104800    0.72910000
 C                 -3.49614200    4.63490700    0.76031800
 H                 -3.97533300    5.40006900    0.13770500
 H                 -3.31908600    5.07154600    1.75032400
 H                 -4.19240500    3.80638900    0.89269600
 C                 -1.16425500    5.34536200    0.31269300
 H                 -0.18634500    5.11846500   -0.11762300
 H                 -1.02684800    5.55610600    1.37789200
 H                 -1.53765900    6.26552300   -0.15289200
 C                 -3.78910000    0.76801400   -3.29447200
 H                 -4.33475300    0.42597200   -2.40982100
 C                 -2.78756100   -0.33445200   -3.65364900
 H                 -3.30813500   -1.26401800   -3.91210900
 H                 -2.16598500   -0.04240600   -4.50873100
 H                 -2.11954000   -0.53952400   -2.81179700
 C                 -4.81660200    0.96260000   -4.41731800
 H                 -5.40628200    0.04881300   -4.55186300
 H                 -5.50411900    1.78580600   -4.19442800
 H                 -4.33305400    1.18343300   -5.37561500
 N                  0.58638500    0.94634000   -2.20480000
 N                  0.54887300    1.37351900   -3.22527900
 C                  1.27081300    2.78054400    1.87838900
 H                  0.62671200    3.32790900    1.17737700
 C                  0.31979800    2.16149200    2.91135700
 H                 -0.32629900    1.43280900    2.41811900
 H                  0.88873000    1.61086300    3.66605700
 C                 -0.50737500    3.23609100    3.62029500
 H                 -1.16539900    2.76674900    4.36319700
 H                 -1.16283200    3.73491600    2.89298600
 C                  0.39678600    4.27385000    4.29094600
 H                 -0.20342500    5.06340600    4.75844100
 H                  0.96172500    3.78544600    5.09852400
 C                  1.38389900    4.88176100    3.29034100
 H                  2.06400500    5.57314300    3.80233400
 H                  0.83325700    5.47485000    2.54833900
 C                  2.19448500    3.80291100    2.56124100
 H                  2.86365300    4.27997800    1.83634700
 H                  2.83587400    3.29356900    3.29173000
 C                  2.98472100    2.71197200   -0.43297000
 H                  3.74258700    3.24459800    0.15576800
 C                  2.06336400    3.78369500   -1.03808300
 H                  1.17202300    3.32459800   -1.48006500
 H                  1.71122100    4.44377800   -0.23962600
 C                  2.77965500    4.64435000   -2.08475300
 H                  3.54217700    5.25951400   -1.58412200
 H                  2.05989700    5.33819800   -2.53568800
 C                  3.45752000    3.79944900   -3.16365000
 H                  2.69398000    3.24391000   -3.72536900
 H                  3.97790800    4.44550300   -3.88055100
 C                  4.43538300    2.81057700   -2.52747900
 H                  5.23920900    3.36664000   -2.02236000
 H                  4.91190700    2.19138500   -3.29726400
 C                  3.71824900    1.91237600   -1.51832100
 H                  4.43605600    1.22408500   -1.05688200
 H                  2.99895000    1.28516800   -2.04895800
 C                  3.51563500    0.78267600    1.68223300
 H                  3.72616400   -0.13283100    1.11342700
 C                  4.83903400    1.56943000    1.76084300
 H                  5.19065700    1.86050400    0.76764900
 H                  4.69068600    2.49815700    2.32670100
 C                  5.93710900    0.73687000    2.43499500
 H                  6.86413900    1.32060300    2.48232900
 H                  6.14965500   -0.14297900    1.80923400
 C                  5.52653800    0.27081700    3.83202300
 H                  6.31295100   -0.35193200    4.27423700
 H                  5.40962400    1.14751100    4.48544400
 C                  4.20467000   -0.49534200    3.77321300
 H                  3.88071200   -0.78315700    4.78076900
 H                  4.35476600   -1.42688700    3.21179700
 C                  3.11347500    0.34414700    3.10174100
 H                  2.95156700    1.23574000    3.71917100
 H                  2.16671100   -0.20041500    3.08428500
 C                  3.35213600   -1.78975000   -1.35358200
 H                  3.70712300   -0.94410300   -0.74996900
 C                  3.52755700   -1.38166500   -2.82701500
 H                  3.22196400   -2.21698600   -3.46882600
 H                  2.87440600   -0.53993000   -3.07839500
 C                  4.98424800   -1.04082100   -3.15477400
 H                  5.29494400   -0.16086500   -2.57646800
 H                  5.07183200   -0.77013500   -4.21389300
 C                  5.90949000   -2.21282600   -2.82316800
 H                  5.66968900   -3.06067500   -3.48109100
 H                  6.95415000   -1.94471100   -3.01985800
 C                  5.73529300   -2.64406800   -1.36613700
 H                  6.06741000   -1.82817300   -0.70648000
 H                  6.37287600   -3.50796500   -1.14359600
 C                  4.27500200   -2.98040700   -1.03814600
 H                  4.21132200   -3.25933600    0.01801200
 H                  3.96555000   -3.86061200   -1.61716700
 C                  0.68012000   -2.90023300   -2.20390500
 H                 -0.28300300   -3.09207600   -1.71345300
 C                  0.32086900   -2.14249400   -3.49099300
 H                  1.21808100   -1.91954700   -4.07911600
 H                 -0.14062300   -1.18845800   -3.23927600
 C                 -0.64068700   -2.96782900   -4.35217200
 H                 -1.58418700   -3.10126600   -3.80434400
 H                 -0.88367700   -2.41736400   -5.26903300
 C                 -0.05623500   -4.34074700   -4.68945900
 H                 -0.77201500   -4.92994700   -5.27495800
 H                  0.83630200   -4.20930900   -5.31855600
 C                  0.33577800   -5.09308600   -3.41610100
 H                  0.79474900   -6.05727300   -3.66599500
 H                 -0.57066500   -5.31420500   -2.83335900
 C                  1.29317300   -4.26824800   -2.54748400
 H                  2.23542700   -4.12618400   -3.09356500
 H                  1.53638600   -4.83532000   -1.64289900
 C                  1.56979400   -3.18329100    0.48610200
 H                  2.22557600   -3.98710100    0.12818600
 C                  0.21637400   -3.82802800    0.82171500
 H                 -0.47585300   -3.06513900    1.20265400
 H                 -0.24965300   -4.26657100   -0.06634300
 C                  0.41377100   -4.93235800    1.86679400
 H                 -0.54884000   -5.40061300    2.09240500
 H                  1.05890300   -5.71572500    1.44029500
 C                  1.05452200   -4.39290600    3.14586300
 H                  0.36240100   -3.67876900    3.61108300
 H                  1.21381000   -5.20348100    3.86751800
 C                  2.37356400   -3.68143700    2.84048300
 H                  3.11602000   -4.41638800    2.49482100
 H                  2.78045100   -3.22454300    3.75118100
 C                  2.18207200   -2.61120900    1.76474900
 H                  1.50839000   -1.82959800    2.12942000
 H                  3.13904200   -2.12392000    1.55055100
 H                  0.03098300   -0.44249200    1.11035200
 H                 -0.49071700    1.50731900    0.04635500
 H                 -0.89106300   -0.70674700   -0.94163800

181
Mg•Ru
 Ru                 0.44477300    0.10802200   -0.42569300
 P                  1.53784600    1.93168200    0.61108700
 P                  2.12776400   -1.56528400   -0.70772500
 N                 -3.35219100   -1.62161300    0.74218200
 C                 -4.67515000   -1.50840100    0.75167300
 C                 -5.39104000   -0.48453600    0.11077200
 H                 -6.47004800   -0.59140500    0.13673700
 C                 -4.90231200    0.63152500   -0.58651100
 N                 -3.62153000    0.98211000   -0.61921900
 C                 -5.54545400   -2.54594700    1.44189300
 H                 -4.96791200   -3.23969200    2.05394000
 H                 -6.10480300   -3.12655500    0.70071500
 H                 -6.27749100   -2.03886300    2.07788400
 C                 -5.93020700    1.44146800   -1.35585900
 H                 -5.87165700    2.50970700   -1.13658500
 H                 -6.94359100    1.09226400   -1.14819100
 H                 -5.73903300    1.33024200   -2.42941200
 C                 -2.75331800   -2.85062400    1.14295600
 C                 -2.88047600   -3.98451900    0.31297300
 C                 -2.17138300   -5.13780600    0.65084200
 H                 -2.25014700   -6.01768800    0.01779000
 C                 -1.36527900   -5.18120300    1.77900900
 C                 -1.28388300   -4.07029800    2.61064100
 H                 -0.66496900   -4.12666800    3.49978100
 C                 -1.97655200   -2.89394100    2.31939100
 C                 -3.77222200   -3.99018000   -0.92408000
 H                 -4.38327400   -3.08669300   -0.92166100
 C                 -1.94939300   -1.70216400    3.27011900
 H                 -1.78883500   -0.79700200    2.66796600
 C                 -3.32291100    2.25956700   -1.17563300
 C                 -3.45878500    3.39867900   -0.35074200
 C                 -3.32657200    4.65650800   -0.93631900
 H                 -3.45739300    5.54892700   -0.33134200
 C                 -3.00205400    4.79301500   -2.28228100
 C                 -2.74298500    3.66315400   -3.04348200
 H                 -2.42959200    3.77605700   -4.07850300
 C                 -2.89026800    2.38164200   -2.50617700
 C                 -3.70900100    3.25456500    1.14850300
 H                 -3.25564800    2.30110600    1.44976100
 C                 -2.54884400    1.16662700   -3.35390700
 H                 -2.77514200    0.27054500   -2.76614900
 C                  0.69453600    2.51386200    2.17613000
 H                 -0.29024800    2.79651300    1.77711300
 C                  0.40291300    1.42393500    3.21845500
 H                 -0.02256700    0.54868700    2.72133800
 H                  1.32949900    1.09260900    3.70529700
 C                 -0.55926200    1.96495400    4.28214400
 H                 -0.77434100    1.19465400    5.03092500
 H                 -1.51751400    2.21345000    3.80160300
 C                  0.00545000    3.20958100    4.97143900
 H                  0.90721300    2.92574600    5.53345800
 H                 -0.71196300    3.60133900    5.70235300
 C                  0.36953300    4.29135500    3.95327000
 H                 -0.54821200    4.66927600    3.48352300
 H                  0.84132300    5.14441100    4.45577200
 C                  1.30040000    3.74854300    2.86303300
 H                  2.26044300    3.47334300    3.32062500
 H                  1.51252800    4.54340700    2.13979800
 C                  1.47951100    3.52501100   -0.38799200
 H                  2.12273600    4.23989900    0.14041400
 C                  0.09820800    4.18206100   -0.49764500
 H                 -0.60053000    3.50991100   -1.00986600
 H                 -0.31735100    4.37330400    0.49513000
 C                  0.19436000    5.51322600   -1.24960600
 H                 -0.79540700    5.97628700   -1.30276900
 H                  0.84016700    6.20218300   -0.68397200
 C                  0.77118200    5.31996700   -2.65121600
 H                  0.84656200    6.28036400   -3.17530500
 H                  0.08357700    4.68809000   -3.23150400
 C                  2.14074700    4.64354500   -2.57594400
 H                  2.53399500    4.45168100   -3.58185700
 H                  2.85282100    5.32048700   -2.08097500
 C                  2.06912200    3.33042000   -1.79143800
 H                  1.43735900    2.62223300   -2.34575700
 H                  3.07059500    2.89086400   -1.73261200
 C                  3.38432500    1.83882400    0.96702900
 H                  3.73593200    1.29357000    0.08217100
 C                  4.24716300    3.11011000    1.04180400
 H                  3.96747000    3.71479700    1.91385900
 H                  4.10064400    3.73985900    0.15860100
 C                  5.73498800    2.74003200    1.12939700
 H                  6.34075300    3.65127300    1.20058500
 H                  6.02828200    2.23932100    0.19435500
 C                  6.03460900    1.81013000    2.30754500
 H                  7.09491900    1.53140800    2.31133200
 H                  5.84418100    2.34678500    3.24815100
 C                  5.15048300    0.56187900    2.25958800
 H                  5.33154200   -0.07233700    3.13617900
 H                  5.41545300   -0.03786900    1.37554300
 C                  3.67183200    0.94903200    2.18480100
 H                  3.40897000    1.49555800    3.10076300
 H                  3.03917900    0.05858700    2.16165300
 C                  3.67568000   -0.89538900   -1.54609700
 H                  4.17249900   -0.37660000   -0.71341100
 C                  3.32228700    0.18428300   -2.57757300
 H                  2.86152000   -0.26732600   -3.46427200
 H                  2.57199000    0.85505000   -2.15225900
 C                  4.56135100    0.96766600   -3.01335600
 H                  4.98175900    1.49543200   -2.14316800
 H                  4.28584300    1.73610900   -3.74616000
 C                  5.61975200    0.02478800   -3.59172000
 H                  6.52314400    0.58196900   -3.86615700
 H                  5.23075300   -0.42505400   -4.51657500
 C                  5.96471300   -1.08725100   -2.59798800
 H                  6.68762700   -1.78241900   -3.04130800
 H                  6.45325200   -0.64235500   -1.71829000
 C                  4.71983700   -1.85706500   -2.13309900
 H                  5.02558000   -2.60274200   -1.39483800
 H                  4.29402600   -2.40649800   -2.98369200
 C                  2.91205500   -2.35912700    0.81776200
 H                  3.74271200   -1.67339400    1.04331100
 C                  1.98171200   -2.34995100    2.03907000
 H                  1.14279300   -3.03829800    1.86908900
 H                  1.53301400   -1.35947400    2.15296600
 C                  2.73670500   -2.75114200    3.31050700
 H                  3.51145600   -1.99719400    3.51792300
 H                  2.06040600   -2.74823800    4.17351600
 C                  3.39555300   -4.12352900    3.16682000
 H                  3.96716000   -4.37297900    4.06867000
 H                  2.61181200   -4.88829500    3.06375700
 C                  4.29729400   -4.16376500    1.93300500
 H                  4.72691800   -5.16459500    1.80453900
 H                  5.14046800   -3.47202100    2.07675600
 C                  3.52898100   -3.76369700    0.66832200
 H                  2.73523300   -4.50085300    0.49322800
 H                  4.20042800   -3.82285800   -0.19130900
 C                  1.73225600   -3.05454200   -1.75182300
 H                  2.64395100   -3.66783600   -1.75244900
 C                  0.59329100   -3.90741600   -1.17760300
 H                  0.74910400   -4.13722000   -0.11860200
 H                 -0.33732000   -3.33143200   -1.21912700
 C                  0.45795100   -5.21066900   -1.97292100
 H                 -0.36959100   -5.80754000   -1.57128100
 H                  1.37033500   -5.80945600   -1.83173600
 C                  0.25204500   -4.95773800   -3.47085000
 H                  0.25398700   -5.90784800   -4.01897200
 H                 -0.73254600   -4.50303400   -3.63146800
 C                  1.31048400   -4.01252000   -4.03971700
 H                  2.29102500   -4.51147300   -4.03721400
 H                  1.08057900   -3.77554400   -5.08575200
 C                  1.41471500   -2.72379200   -3.21726800
 H                  0.47348200   -2.15801200   -3.26218700
 H                  2.18701900   -2.08951100   -3.65900200
 H                  0.01363800   -0.51490600    0.94640600
 H                 -0.77307400    1.24780100   -0.28670100
 H                 -0.60949800   -0.98296300   -1.21055400
 Mg                -2.04472600   -0.24105600   -0.08402800
 H                 -2.90887500    5.78129900   -2.72333300
 H                 -0.81178500   -6.08386300    2.02130800
 C                 -0.82168700   -1.76625100    4.29950300
 H                 -0.81470400   -0.85280200    4.89954100
 H                 -0.95473300   -2.60528800    4.99268300
 H                  0.15421400   -1.85964100    3.82123400
 C                 -3.29005100   -1.52869600    4.00147900
 H                 -4.10965300   -1.32410900    3.31043300
 H                 -3.53545900   -2.43240100    4.57209000
 H                 -3.22831900   -0.68875400    4.70327200
 C                 -4.73210500   -5.18836700   -0.92968100
 H                 -4.19807400   -6.13419300   -1.07593700
 H                 -5.28678700   -5.26196900    0.01156600
 H                 -5.45367800   -5.09082700   -1.74861500
 C                 -2.95413800   -3.95295100   -2.21649800
 H                 -2.33233600   -4.84926900   -2.30118100
 H                 -3.61542000   -3.91571800   -3.09033000
 H                 -2.29664900   -3.07696100   -2.24656900
 C                 -5.19808500    3.19376600    1.52605100
 H                 -5.73604400    4.05656500    1.11444800
 H                 -5.67838100    2.28055300    1.16856700
 H                 -5.30862900    3.21645800    2.61648900
 C                 -3.03544500    4.36561900    1.96367800
 H                 -3.56005200    5.32276000    1.85956500
 H                 -3.04639900    4.10557600    3.02814100
 H                 -1.99601100    4.51648700    1.66019800
 C                 -1.04612600    1.14175300   -3.67169600
 H                 -0.75197800    2.01054800   -4.27381700
 H                 -0.46630900    1.15252900   -2.73967600
 H                 -0.78140600    0.23313500   -4.22466300
 C                 -3.38698700    1.08904500   -4.63613600
 H                 -3.18615300    1.93848700   -5.29934900
 H                 -3.15301600    0.17244100   -5.18948000
 H                 -4.45899200    1.08688000   -4.41175300

30
[RuH3(PMe3)2]-
 Ru                -0.00282500   -1.03658600    0.05617800
 P                  1.83639000    0.28125900    0.01605200
 P                 -1.83177900    0.28322600    0.01398500
 H                 -0.00786000   -0.95351900   -1.52113300
 H                  1.10297700   -2.30855200   -0.05407800
 H                 -1.12298000   -2.27289200   -0.06499900
 C                 -2.98095900    0.27396500    1.48106800
 H                 -2.45825200    0.69280500    2.34530900
 H                 -3.90311700    0.84671100    1.30797900
 H                 -3.23592000   -0.76650100    1.70768200
 C                 -3.08104300   -0.11629200   -1.29686000
 H                 -2.59714600   -0.02305200   -2.27450000
 H                 -3.37427100   -1.16250600   -1.17130100
 H                 -3.96720700    0.53338100   -1.25811500
 C                  1.79639700    2.12871700   -0.23811300
 H                  1.24351900    2.59383800    0.58543600
 H                  2.79965400    2.57495000   -0.29589000
 H                  1.25633000    2.34172300   -1.16688300
 C                  2.99513100    0.26699100    1.47448500
 H                  3.25915900   -0.77390500    1.68855200
 H                  3.91233700    0.84758100    1.30109600
 H                  2.47579300    0.67280300    2.35040000
 C                  3.07625900   -0.11344400   -1.30504400
 H                  2.58750900   -0.00572000   -2.27876800
 H                  3.96784000    0.52870900   -1.26536300
 H                  3.36186300   -1.16324800   -1.19335700
 C                 -1.79623500    2.13078000   -0.24369200
 H                 -1.23412600    2.59627500    0.57343400
 H                 -1.26764400    2.34350700   -1.17919700
 H                 -2.80060800    2.57583200   -0.28973500

62
[RuH3(PMe3)2]–[AlCl]+
 Ru                -0.18642700   -1.04328100   -0.52584400
 Al                 0.80196700    0.89185600    0.42345500
 Cl                 1.09168800    0.81034800    2.68846000
 P                 -0.49276000   -2.72863600    1.06699200
 P                 -2.22346800   -1.17733100   -1.64252800
 N                 -0.18854900    2.57766300    0.26617400
 C                  0.38546800    3.72662500   -0.05033000
 C                  1.72801400    3.93071600   -0.36076700
 H                  2.04667800    4.94425700   -0.56836800
 C                  2.68621200    2.91922900   -0.44450600
 N                  2.49613800    1.63947500   -0.18643800
 C                 -1.60091400    2.57626100    0.43038800
 C                 -2.43360900    3.10274600   -0.56072000
 C                 -3.81725800    3.08367900   -0.40013800
 H                 -4.45301400    3.49516500   -1.17875300
 C                 -4.38253300    2.52913100    0.74462700
 C                 -3.55217700    1.99916200    1.73172800
 H                 -3.98197500    1.57241700    2.63330300
 C                 -2.16974500    2.02057100    1.58124800
 C                  3.57800500    0.74485300   -0.43093600
 C                  4.04180500   -0.07652200    0.59995900
 C                  5.07482300   -0.97483400    0.35534600
 H                  5.43392600   -1.60703000    1.16214500
 C                  5.65240300   -1.06087700   -0.91031200
 C                  5.18934200   -0.24111000   -1.93564500
 H                  5.63017700   -0.30533300   -2.92613800
 C                  4.15002900    0.65568100   -1.70100700
 H                 -1.00109200   -0.18121500    0.49746000
 H                  1.32071800   -0.88968600    0.19008300
 H                  0.17313700    0.30803900   -1.44227400
 C                 -2.59298500    0.15123400   -2.85247800
 H                 -2.57368800    1.10970900   -2.32713200
 H                 -1.80969000    0.16685400   -3.61597500
 H                 -3.57086500    0.01556100   -3.32963300
 C                 -2.52451800   -2.67567200   -2.67378700
 H                 -1.74706300   -2.75252600   -3.44112400
 H                 -2.47425300   -3.57284100   -2.04943600
 H                 -3.50307500   -2.63709100   -3.16622700
 C                 -3.73792300   -1.13858400   -0.60522300
 H                 -3.73706600   -1.99198100    0.08028800
 H                 -3.73114700   -0.22030000   -0.00942200
 H                 -4.64971700   -1.16843700   -1.21304000
 C                 -1.31503700   -4.33031700    0.66291500
 H                 -0.78741500   -4.82226000   -0.16112900
 H                 -1.33591900   -5.00754900    1.52481200
 H                 -2.34532600   -4.14175000    0.34243200
 C                  1.04353300   -3.30866700    1.88828500
 H                  1.72629400   -3.72755000    1.14228700
 H                  1.52826000   -2.43706100    2.33963600
 H                  0.84175300   -4.05908400    2.66149700
 C                 -1.47589400   -2.18165300    2.51724700
 H                 -0.98128800   -1.30772000    2.95314900
 H                 -2.47672000   -1.88117000    2.19225700
 H                 -1.55849100   -2.97140600    3.27289700
 H                  3.69413800    3.20655700   -0.75107400
 H                 -0.26637600    4.60265400   -0.06624600
 H                  3.59053000    0.00253900    1.58470100
 H                  6.45839400   -1.76439300   -1.09592500
 H                  3.75952100    1.27351900   -2.50502800
 H                 -1.99152900    3.50543400   -1.46826900
 H                 -5.46094200    2.51164800    0.86934400
 H                 -1.52030300    1.62599400    2.35687800

61
[RuH3(PMe3)2]–[Zn]+
 Ru                -0.36564900   -1.13418800   -0.40914500
 P                  0.06474800   -3.07682700    0.74418400
 P                 -2.60305000   -1.40113700   -0.96268600
 N                 -0.24270200    2.78254700    0.40234700
 C                  0.39380800    3.93780300    0.37579400
 C                  1.76647400    4.13895900    0.20571300
 H                  2.12091100    5.16208000    0.24711000
 C                  2.73280200    3.14114800    0.05156800
 N                  2.52499000    1.83980500   -0.00615100
 C                 -1.65133100    2.80232100    0.52716700
 C                 -2.44886700    3.58993000   -0.31033600
 C                 -3.83509300    3.58159900   -0.17521900
 H                 -4.44114600    4.19664300   -0.83408000
 C                 -4.44308000    2.78142700    0.78799800
 C                 -3.65163000    1.98551000    1.61531200
 H                 -4.11565300    1.36048300    2.37341700
 C                 -2.26750400    1.98929300    1.48457100
 C                  3.64994000    0.98814100   -0.13810400
 C                  3.83387700   -0.03824100    0.79439400
 C                  4.91429500   -0.90486800    0.68031400
 H                  5.04999000   -1.69212800    1.41685600
 C                  5.82399200   -0.76138400   -0.36627100
 C                  5.64265900    0.25700900   -1.29783800
 H                  6.34323200    0.37350900   -2.11976600
 C                  4.55930800    1.12649900   -1.19001400
 H                 -0.89701100   -0.54797000    0.93317500
 H                  1.21996800   -0.80313500    0.04261100
 H                 -0.50058300    0.32186300   -1.29933000
 C                 -3.39314600    0.01917700   -1.82002800
 H                 -3.28291700    0.91087500   -1.19591400
 H                 -2.86948900    0.20263700   -2.76309600
 H                 -4.45706200   -0.15781900   -2.01901300
 C                 -3.08948600   -2.78839400   -2.08111200
 H                 -2.55856700   -2.69146600   -3.03397400
 H                 -2.79994300   -3.74232100   -1.62771200
 H                 -4.16841700   -2.80072800   -2.27689000
 C                 -3.79857000   -1.65092000    0.41398400
 H                 -3.58857300   -2.59141000    0.92998900
 H                 -3.68074300   -0.83100900    1.12757500
 H                 -4.83234500   -1.66612800    0.04921400
 C                 -1.26355700   -4.08322800    1.53380000
 H                 -1.98288700   -4.41034300    0.77564400
 H                 -0.85842800   -4.96737600    2.03986500
 H                 -1.79445700   -3.46629000    2.26569900
 C                  0.91845800   -4.37809500   -0.24593500
 H                  0.27075200   -4.69835500   -1.06885100
 H                  1.83290300   -3.95614100   -0.67486100
 H                  1.17835900   -5.25198200    0.36314300
 C                  1.22668100   -2.91325000    2.15958900
 H                  2.17363400   -2.51754800    1.78087700
 H                  0.82114200   -2.19222400    2.87594100
 H                  1.40227300   -3.87075300    2.66420600
 Zn                 0.67602100    1.03845700   -0.07241500
 H                  3.12077000   -0.14049100    1.60670100
 H                  6.66653300   -1.44042600   -0.45523500
 H                  4.40063200    1.90385100   -1.93266800
 H                  3.77426700    3.47432900   -0.00187700
 H                 -0.21256700    4.83715900    0.52473900
 H                 -1.97714200    4.18967500   -1.08382500
 H                 -5.52369500    2.77401100    0.89268900
 H                 -1.64751500    1.36986400    2.12456200

61
[RuH3(PMe3)2]–[Mg]+
 Ru                 0.47898200   -1.20053300    0.38604400
 P                  1.16764300   -2.51409700   -1.37978300
 P                  2.41010300   -0.86154500    1.61669800
 N                 -0.43227000    2.67097700   -0.41332300
 C                 -1.24425900    3.71151500   -0.35206200
 C                 -2.62679000    3.68955400   -0.14599400
 H                 -3.13374900    4.64744100   -0.14894600
 C                 -3.42711400    2.55692500    0.04263000
 N                 -3.02839200    1.30067100    0.12240600
 C                  0.95007000    2.92454400   -0.58903300
 C                  1.66538200    3.74377900    0.29057800
 C                  3.03678000    3.92598100    0.12502600
 H                  3.58036900    4.56120200    0.81842500
 C                  3.71155500    3.29025900   -0.91360000
 C                  3.00174800    2.47437000   -1.79409800
 H                  3.51563100    1.98070500   -2.61434300
 C                  1.63339500    2.29120700   -1.63298000
 C                 -4.02103300    0.29622000    0.23654200
 C                 -5.16755600    0.29157900   -0.56625600
 C                 -6.11144800   -0.72371700   -0.43772500
 H                 -6.99536200   -0.71452100   -1.06927900
 C                 -5.91959100   -1.75273900    0.47966800
 C                 -4.77008100   -1.76157100    1.26782100
 H                 -4.60727900   -2.56041100    1.98572000
 C                 -3.82555600   -0.74846800    1.14805600
 H                  1.02601300    0.00701300   -0.44627700
 H                 -0.99384500   -1.20117600   -0.47632900
 H                 -0.24876100   -0.20686400    1.57325500
 C                  2.36972500    0.65590700    2.65508500
 H                  2.18162800    1.51494400    2.00287900
 H                  1.54338500    0.58312200    3.36767400
 H                  3.31203500    0.81008900    3.19447600
 C                  2.94819100   -2.11616800    2.85912900
 H                  2.14364300   -2.27734200    3.58422300
 H                  3.14737500   -3.06831900    2.35611200
 H                  3.85108100   -1.80036700    3.39526900
 C                  3.99704200   -0.57215400    0.72759000
 H                  4.32042700   -1.48612400    0.22269200
 H                  3.83890000    0.20713800   -0.02509100
 H                  4.78727200   -0.25084300    1.41625200
 C                  2.92825400   -2.96386200   -1.69929000
 H                  3.34393500   -3.47977600   -0.82769800
 H                  3.02942900   -3.61186800   -2.57789400
 H                  3.50626100   -2.04966900   -1.86592000
 C                  0.38662900   -4.18215200   -1.47539100
 H                  0.68750500   -4.78004900   -0.60846600
 H                 -0.70095100   -4.06496800   -1.44752400
 H                  0.66992700   -4.71622800   -2.39004400
 C                  0.72775900   -1.83233100   -3.03045000
 H                 -0.35282500   -1.66955100   -3.06908200
 H                  1.22290100   -0.86437700   -3.15677000
 H                  1.02893200   -2.50064700   -3.84578000
 Mg                -1.04149600    0.74524900    0.04410100
 H                 -2.92843800   -0.75735800    1.76149600
 H                 -6.65574000   -2.54510100    0.57458700
 H                 -5.30327400    1.07056200   -1.31165300
 H                  1.07416800    1.65753200   -2.31509100
 H                  4.78060000    3.43138400   -1.03928800
 H                  1.14486000    4.21425400    1.12059500
 H                 -0.79299100    4.69922000   -0.49555500
 H                 -4.50048100    2.74244300    0.15344600




