59
1-
 Ru                 0.00000000    0.00000000    0.00163700
 N                  0.76896600    1.24524600    1.48368200
 C                  0.00000000    2.32559200    1.80357800
 C                  1.93470600    1.05227500    2.13154700
 C                  0.40927300    3.23213400    2.78648800
 C                 -1.25805300    2.44931300    1.04268100
 C                  2.39313500    1.91839700    3.11812300
 H                  2.50737100    0.18143200    1.83929500
 C                  1.61644100    3.02895800    3.45113600
 H                 -0.20507700    4.08839100    3.03390300
 N                 -1.48917900    1.45650900    0.13633300
 C                 -2.17503700    3.49051700    1.21557000
 H                  3.33896500    1.71823800    3.60815600
 H                  1.94254700    3.72650300    4.21498300
 C                 -2.61904800    1.48538300   -0.59727300
 H                 -1.98421400    4.27569500    1.93566900
 C                 -3.34084900    3.51564700    0.45377800
 H                 -2.75842300    0.67131200   -1.29725300
 C                 -3.56803800    2.49378700   -0.46900300
 H                 -4.05812600    4.31920500    0.58089600
 H                 -4.46087400    2.46950100   -1.08297400
 N                 -0.76896600   -1.24524600    1.48368200
 C                 -1.93470600   -1.05227500    2.13154700
 C                  0.00000000   -2.32559200    1.80357800
 C                 -2.39313500   -1.91839700    3.11812300
 H                 -2.50737100   -0.18143200    1.83929500
 C                 -0.40927300   -3.23213400    2.78648800
 C                  1.25805300   -2.44931300    1.04268100
 H                 -3.33896500   -1.71823800    3.60815600
 C                 -1.61644100   -3.02895800    3.45113600
 H                  0.20507700   -4.08839100    3.03390300
 C                  2.17503700   -3.49051700    1.21557000
 N                  1.48917900   -1.45650900    0.13633300
 H                 -1.94254700   -3.72650300    4.21498300
 C                  3.34084900   -3.51564700    0.45377800
 H                  1.98421400   -4.27569500    1.93566900
 C                  2.61904800   -1.48538300   -0.59727300
 H                  4.05812600   -4.31920500    0.58089600
 C                  3.56803800   -2.49378700   -0.46900300
 H                  2.75842300   -0.67131200   -1.29725300
 H                  4.46087400   -2.46950100   -1.08297400
 N                 -0.81102600   -1.03819200   -1.61503800
 C                 -1.62584500   -2.11159200   -1.56084500
 C                 -0.44967300   -0.59033700   -2.84759300
 H                 -1.90736300   -2.45970400   -0.57453400
 C                 -2.07902200   -2.72539400   -2.71996200
 C                  0.44967300    0.59033700   -2.84759300
 N                 -0.84306900   -1.12442400   -3.99961900
 C                 -1.65447200   -2.18723500   -3.93722600
 H                 -2.73473300   -3.58632300   -2.67382700
 N                  0.84306900    1.12442400   -3.99961900
 N                  0.81102600    1.03819200   -1.61503800
 H                 -1.96989500   -2.61607200   -4.88382500
 C                  1.65447200    2.18723500   -3.93722600
 C                  1.62584500    2.11159200   -1.56084500
 H                  1.96989500    2.61607200   -4.88382500
 C                  2.07902200    2.72539400   -2.71996200
 H                  1.90736300    2.45970400   -0.57453400
 H                  2.73473300    3.58632300   -2.67382700
15
CaCl2OH24
 Ca                 0.01042900    0.27168900   -0.15307700
 Cl                 2.54525600   -0.77963100    0.37932100
 Cl                -2.59684900   -0.73887100   -0.15981400
 H                 -2.29175800    2.01163200    0.39259000
 H                 -1.15182000    3.03985600    0.67265800
 H                 -1.04629900   -1.11216600    2.19302100
 H                  0.50484100   -1.13888500    2.36755900
 H                  2.45195200    1.78087400   -0.70627000
 H                  1.44932700    2.78987100   -1.34656200
 H                 -0.66247600   -2.10968400   -1.71236500
 H                  0.89049700   -2.15038800   -1.55991900
 O                  0.13928600   -1.56544200   -1.74063900
 O                 -0.24128300   -0.57956700    2.10336400
 O                  1.53133800    2.08410200   -0.69108200
 O                 -1.36381000    2.21961400    0.20700900
68
1-Ca
 Ru                 1.41941900   -0.01230800   -0.00895200
 N                  2.89618900    0.91477700   -1.14535100
 C                  3.16691700    2.21046800   -0.81555700
 C                  3.58819900    0.33011700   -2.14282400
 C                  4.14330700    2.93672600   -1.50382600
 C                  2.36375600    2.75913600    0.29381000
 C                  4.57122300    1.00145000   -2.86168300
 H                  3.33723900   -0.69964600   -2.36232600
 C                  4.85268100    2.32899400   -2.53714100
 H                  4.35142400    3.96512300   -1.23770500
 N                  1.47457000    1.88979700    0.85349000
 C                  2.48295600    4.06866300    0.76843300
 H                  5.09840200    0.48594200   -3.65607400
 H                  5.61232100    2.88395900   -3.07685500
 C                  0.70359300    2.30587600    1.87708500
 H                  3.19074200    4.75286500    0.31841700
 C                  1.68319200    4.49311500    1.82714100
 H                  0.01901000    1.57696000    2.29173100
 C                  0.77732500    3.59512800    2.39283900
 H                  1.76837200    5.50716400    2.20223300
 H                  0.13515600    3.87823400    3.21873000
 N                  2.90513300   -0.84428300    1.18722700
 C                  3.51363300   -0.21951900    2.21451100
 C                  3.27738200   -2.11652100    0.86513600
 C                  4.51061800   -0.82587600    2.97098100
 H                  3.18261900    0.78890900    2.42700900
 C                  4.27279200   -2.77775400    1.59060200
 C                  2.55841300   -2.71324800   -0.27681700
 H                  4.96809600   -0.28021200    3.78808000
 C                  4.89637700   -2.12878700    2.65378900
 H                  4.56187500   -3.78803400    1.33088800
 C                  2.78834300   -4.00731400   -0.75343600
 N                  1.63102800   -1.90562800   -0.86592700
 H                  5.67010800   -2.63351600    3.22207400
 C                  2.05966300   -4.47956700   -1.84274400
 H                  3.52666000   -4.64258800   -0.28132600
 C                  0.92696100   -2.36832700   -1.91715200
 H                  2.23108600   -5.48186100   -2.21995600
 C                  1.11129900   -3.64522000   -2.43588400
 H                  0.20568900   -1.68662600   -2.34964400
 H                  0.51997800   -3.96814700   -3.28478700
 N                 -0.19806400   -0.73842200    1.09529600
 C                 -0.16298100   -1.45976100    2.23634000
 C                 -1.41771900   -0.45589400    0.57993200
 H                  0.81730900   -1.68312100    2.63893100
 C                 -1.33241900   -1.88024000    2.85370200
 C                 -1.41518100    0.31727300   -0.67804700
 N                 -2.58219500   -0.81813500    1.11947000
 C                 -2.54477800   -1.52855400    2.25737300
 H                 -1.30031400   -2.45763200    3.76920800
 N                 -2.57758000    0.65062200   -1.23920100
 N                 -0.19361200    0.62442400   -1.17462300
 H                 -3.50512600   -1.80363900    2.67922000
 C                 -2.53784300    1.34662300   -2.38574800
 C                 -0.15585000    1.32427500   -2.32891400
 H                 -3.49745500    1.60823800   -2.81828000
 C                 -1.32383500    1.70697300   -2.97333100
 H                  0.82570500    1.56342800   -2.71932100
 H                 -1.28893300    2.26763100   -3.89907400
 Ca                -4.78710600   -0.05431100   -0.04281700
 Cl                -5.60992600    2.21904800    1.20723000
 Cl                -6.10355100   -2.17425900   -1.08607700
 O                 -5.66016000   -1.07058600    2.00418300
 H                 -6.12539700   -0.43966900    2.57384400
 H                 -6.29336600   -1.77313700    1.79057900
 O                 -5.68775000    1.20299000   -1.93004200
 H                 -6.30369700    0.74847400   -2.52287400
 H                 -6.14386600    1.99658300   -1.60926700
15
MnCl2OH24
 Mn                 0.00006800   -0.00000800   -0.04678300
 Cl                 2.45347500    0.05967400   -0.00373400
 Cl                -2.45338100   -0.05969300   -0.00312600
 H                 -0.90324000    2.11488600   -1.62193600
 H                  0.64509300    2.25603500   -1.59274900
 H                 -0.86562300    1.58162200    2.10542600
 H                  0.68898600    1.60303300    2.17612100
 H                  0.90197200   -2.11641400   -1.62104300
 H                 -0.64648800   -2.25615900   -1.59171800
 H                 -0.68822200   -1.60187200    2.17718300
 H                  0.86636000   -1.58057700    2.10591400
 O                  0.06254500   -1.59402900    1.56546500
 O                 -0.06200400    1.59480700    1.56468000
 O                  0.07538200   -1.61111400   -1.61787300
 O                 -0.07619100    1.61033100   -1.61864700
68
1-Mn
 Ru                 1.36737000    0.00000000    0.00000100
 N                  2.84747400   -0.84541600    1.19195900
 C                  3.16454000   -2.14125400    0.90651200
 C                  3.50187000   -0.20975400    2.18366000
 C                  4.14831000   -2.81598200    1.63524400
 C                  2.40276300   -2.74706000   -0.20231000
 C                  4.49065100   -0.82852200    2.94082900
 H                  3.21449900    0.81751600    2.36712500
 C                  4.81841700   -2.15596500    2.66270200
 H                  4.39270000   -3.84496500    1.40482400
 N                  1.49853700   -1.92306900   -0.80463900
 C                  2.57318200   -4.06470400   -0.63726600
 H                  4.98636400   -0.27341100    3.72874400
 H                  5.58358600   -2.67091100    3.23340400
 C                  0.76102500   -2.39163500   -1.83004800
 H                  3.29353800   -4.71288900   -0.15497400
 C                  1.80859000   -4.54365000   -1.69877500
 H                  0.06097700   -1.69673500   -2.27612400
 C                  0.88579300   -3.69182400   -2.30698400
 H                  1.93332300   -5.56441700   -2.04335800
 H                  0.26896400   -4.01881100   -3.13593900
 N                  2.84746900    0.84542300   -1.19195700
 C                  3.50186800    0.20976300   -2.18365700
 C                  3.16452500    2.14126400   -0.90651500
 C                  4.49064300    0.82853700   -2.94083100
 H                  3.21450600   -0.81751000   -2.36711800
 C                  4.14828700    2.81599800   -1.63525100
 C                  2.40274600    2.74706700    0.20230700
 H                  4.98635800    0.27342800   -3.72874500
 C                  4.81839800    2.15598400   -2.66270800
 H                  4.39267000    3.84498400   -1.40483400
 C                  2.57315300    4.06471400    0.63725900
 N                  1.49852900    1.92307000    0.80464100
 H                  5.58356100    2.67093400   -3.23341300
 C                  1.80856000    4.54365600    1.69876900
 H                  3.29350100    4.71290400    0.15496200
 C                  0.76101600    2.39163200    1.83005100
 H                  1.93328500    5.56442500    2.04334700
 C                  0.88577400    3.69182300    2.30698300
 H                  0.06097700    1.69672600    2.27613200
 H                  0.26894500    4.01880700    3.13594000
 N                 -0.24865900    0.64872700   -1.16037900
 C                 -0.22701200    1.32331200   -2.33007500
 C                 -1.46373000    0.36489600   -0.63936700
 H                  0.74863600    1.54839900   -2.74290500
 C                 -1.40481700    1.69795600   -2.96356900
 C                 -1.46372800   -0.36491000    0.63937200
 N                 -2.63241000    0.68748700   -1.19046200
 C                 -2.61229400    1.35523300   -2.35297100
 H                 -1.38148100    2.23847400   -3.90156200
 N                 -2.63240700   -0.68750300    1.19046900
 N                 -0.24865500   -0.64873700    1.16038300
 H                 -3.57859600    1.60552700   -2.77561600
 C                 -2.61228600   -1.35525000    2.35297800
 C                 -0.22700500   -1.32332100    2.33007800
 H                 -3.57858700   -1.60554600    2.77562500
 C                 -1.40480700   -1.69797000    2.96357400
 H                  0.74864500   -1.54840500    2.74290700
 H                 -1.38146800   -2.23848800    3.90156600
 Mn                -4.55159400   -0.00000300    0.00000000
 Cl                -4.83935500   -2.09973100   -1.23952400
 Cl                -4.83935000    2.09973200    1.23951500
 O                 -5.66502200   -1.01183400    1.71827600
 H                 -6.23338700   -0.39837600    2.20797600
 H                 -6.22497900   -1.74481200    1.42106000
 O                 -5.66502200    1.01182800   -1.71826900
 H                 -6.23338400    0.39837500   -2.20797800
 H                 -6.22497700    1.74481100   -1.42106000
15
FeCl2OH24
 Fe                 0.00007400   -0.00019400    0.03133600
 Cl                 2.35320700   -0.01515100   -0.01243400
 Cl                -2.35321800    0.01560900   -0.01259700
 H                 -0.83161300   -1.95543100    1.43200700
 H                  0.72039700   -2.05559800    1.36020900
 H                 -0.81912900   -1.49596400   -1.91174700
 H                  0.74437700   -1.46970500   -1.97384500
 H                  0.83089500    1.95338100    1.43400900
 H                 -0.72147800    2.05193600    1.36402600
 H                 -0.74406600    1.47279500   -1.97152200
 H                  0.81925300    1.50013200   -1.90908800
 O                  0.01452200    1.48887000   -1.36799300
 O                 -0.01440400   -1.48657200   -1.37058600
 O                  0.01447800    1.43149100    1.48231300
 O                 -0.01464100   -1.43432500    1.47960700
68
1-Fe
 Ru                 1.30617400   -0.00002700   -0.00001500
 N                  2.77319600   -0.83800100    1.20541700
 C                  3.07848600   -2.14159400    0.94278500
 C                  3.42867900   -0.19224200    2.18979400
 C                  4.05051700   -2.81420200    1.68885600
 C                  2.31907600   -2.75620900   -0.16280800
 C                  4.40654300   -0.80860500    2.96290400
 H                  3.15069100    0.84082100    2.35400400
 C                  4.72143700   -2.14407200    2.70929100
 H                  4.28558600   -3.84930200    1.47682400
 N                  1.43108700   -1.93051900   -0.78652900
 C                  2.47631300   -4.08265300   -0.57503800
 H                  4.90385200   -0.24543600    3.74406200
 H                  5.47766700   -2.65735800    3.29323900
 C                  0.69807000   -2.40482900   -1.81241000
 H                  3.18306800   -4.73256300   -0.07522900
 C                  1.71571700   -4.56814400   -1.63655600
 H                  0.01109300   -1.70780000   -2.27530200
 C                  0.81072200   -3.71395300   -2.26776200
 H                  1.82989100   -5.59596300   -1.96341700
 H                  0.19793100   -4.04603200   -3.09768300
 N                  2.77310800    0.83837300   -1.20526400
 C                  3.42897700    0.19278800   -2.18950000
 C                  3.07793400    2.14207600   -0.94263400
 C                  4.40677800    0.80943400   -2.96246200
 H                  3.15135600   -0.84037100   -2.35372400
 C                  4.04988000    2.81496800   -1.68856100
 C                  2.31815000    2.75649300    0.16281200
 H                  4.90440600    0.24639300   -3.74350800
 C                  4.72119500    2.14501300   -2.70884900
 H                  4.28457700    3.85015000   -1.47652400
 C                  2.47483400    4.08303100    0.57494800
 N                  1.43039900    1.93051700    0.78649200
 H                  5.47736400    2.65851700   -3.29268600
 C                  1.71394200    4.56831600    1.63634800
 H                  3.18139100    4.73317400    0.07515900
 C                  0.69710600    2.40462600    1.81226900
 H                  1.82768300    5.59620600    1.96313800
 C                  0.80921800    3.71382600    2.26753600
 H                  0.01035000    1.70737400    2.27515600
 H                  0.19622500    4.04573200    3.09737700
 N                 -0.31176300    0.65413700   -1.18179100
 C                 -0.33695400    1.32420800   -2.35277000
 C                 -1.50319000    0.35947300   -0.63103400
 H                  0.61974200    1.56414700   -2.80006200
 C                 -1.54686900    1.67623800   -2.94528700
 C                 -1.50317100   -0.35993900    0.63084800
 N                 -2.70502100    0.65849800   -1.13760700
 C                 -2.73450700    1.32307700   -2.30425900
 H                 -1.56281300    2.21266200   -3.88576700
 N                 -2.70499000   -0.65904200    1.13740600
 N                 -0.31173100   -0.65456000    1.18160100
 H                 -3.71564300    1.55588500   -2.69872500
 C                 -2.73445000   -1.32370900    2.30400800
 C                 -0.33689600   -1.32472200    2.35252900
 H                 -3.71557700   -1.55656200    2.69847000
 C                 -1.54679700   -1.67687200    2.94500700
 H                  0.61980600   -1.56463000    2.79982200
 H                 -1.56271600   -2.21337200    3.88544300
 Fe                -4.17861800   -0.00015000   -0.00000900
 Cl                -4.32943000   -2.02418600   -1.19492300
 Cl                -4.32866700    2.02393600    1.19493900
 O                 -5.58479000   -0.75906700    1.28179200
 H                 -6.16243200   -0.07648400    1.65779400
 H                 -6.14922100   -1.42950200    0.86575300
 O                 -5.58482800    0.75913400   -1.28156500
 H                 -6.16268100    0.07669700   -1.65750700
 H                 -6.14904400    1.42968400   -0.86542000
15
CoCl2OH22
 Co                 0.02349000    0.03343200   -0.00936500
 Cl                 2.40129000    0.03967400   -0.02395800
 Cl                -2.37239900   -0.08489600    0.11497500
 H                 -0.72670500    1.64772000    1.99734400
 H                  0.82210400    1.74298200    1.88451300
 H                 -0.64053100   -2.08057000    1.55149500
 H                  0.91716900   -1.98478900    1.55180400
 H                  0.15838400    1.19979700   -2.43129800
 H                 -1.11664700    1.68901200   -1.70188100
 H                 -0.81211100   -2.06540200   -1.48277000
 H                  0.74425800   -2.15664400   -1.45542200
 O                  0.00064700   -1.53800700   -1.50734900
 O                  0.10296100   -1.45976200    1.57124700
 O                 -0.16750300    1.52709500   -1.57953700
 O                  0.00498300    1.70492500    1.36461300
68
1-Co
 Ru                 1.35594900   -0.00784300   -0.00722400
 N                  2.85049500   -0.77080700    1.21926600
 C                  3.23028100   -2.05441800    0.95741600
 C                  3.45626600   -0.09307400    2.21369200
 C                  4.23230800   -2.67290600    1.71065400
 C                  2.51104500   -2.71009900   -0.15161100
 C                  4.45906700   -0.65556500    2.99596300
 H                  3.11739800    0.92168300    2.37761800
 C                  4.85367900   -1.96930300    2.73999600
 H                  4.52827900   -3.69226000    1.49839900
 N                  1.57864100   -1.93681100   -0.77783900
 C                  2.74424000   -4.02567400   -0.56243500
 H                  4.91408800   -0.06831200    3.78507900
 H                  5.63237400   -2.44076900    3.32963900
 C                  0.87362000   -2.45422900   -1.80247700
 H                  3.48647300   -4.63326200   -0.06104300
 C                  2.01380200   -4.55529600   -1.62382600
 H                  0.14853300   -1.79784000   -2.26652300
 C                  1.06088700   -3.75547000   -2.25588600
 H                  2.18739100   -5.57516600   -1.94949500
 H                  0.46802800   -4.12336300   -3.08516800
 N                  2.81070800    0.87993700   -1.19797700
 C                  3.50518300    0.25487200   -2.16881900
 C                  3.06869700    2.19303800   -0.93234700
 C                  4.47879700    0.90094900   -2.92279800
 H                  3.26390900   -0.78665300   -2.33785900
 C                  4.03587400    2.89472200   -1.65768800
 C                  2.26451600    2.78637400    0.15305600
 H                  5.00855600    0.35322900   -3.69353600
 C                  4.74821800    2.24507200   -2.66311500
 H                  4.23537100    3.93625800   -1.44076000
 C                  2.36221600    4.12165400    0.55503100
 N                  1.39570800    1.93284800    0.76632600
 H                  5.50110600    2.78074600   -3.23104400
 C                  1.56305200    4.58722000    1.59692500
 H                  3.05224000    4.79400200    0.06159300
 C                  0.62619100    2.38801100    1.77410200
 H                  1.63094100    5.62169900    1.91550500
 C                  0.67999000    3.70428700    2.21933700
 H                 -0.04233200    1.67031100    2.23224300
 H                  0.03934200    4.01953500    3.03464800
 N                 -0.27063400    0.57551100   -1.19351900
 C                 -0.27815600    1.23368400   -2.37285700
 C                 -1.47283600    0.27903500   -0.65587200
 H                  0.68718300    1.47096100   -2.80284000
 C                 -1.47244600    1.57978400   -2.99487400
 C                 -1.46139500   -0.44305400    0.62075200
 N                 -2.65351900    0.57956500   -1.19232200
 C                 -2.66688700    1.23175900   -2.36274100
 H                 -1.47022800    2.10627800   -3.94103800
 N                 -2.63204200   -0.78131900    1.16098900
 N                 -0.24687400   -0.70688500    1.14886400
 H                 -3.64394600    1.46475200   -2.77063100
 C                 -2.61109900   -1.45552400    2.31881600
 C                 -0.22405500   -1.38872000    2.31397500
 H                 -3.57016200   -1.72469500    2.74580600
 C                 -1.40277400   -1.78639300    2.93370800
 H                  0.75104900   -1.60147700    2.73445300
 H                 -1.37977000   -2.33372800    3.86766800
 Co                -4.34210300   -0.04165800   -0.00213700
 Cl                -4.61195400   -2.11947600   -1.16252400
 Cl                -4.34960200    2.01055800    1.26580700
 O                 -6.06579700   -0.60800500    1.19153600
 H                 -6.18518000   -1.56083200    1.31924000
 H                 -6.09426300   -0.18615400    2.06339600
 O                 -5.75689300    0.88625200   -1.38431500
 H                 -6.39379700    0.22873000   -1.70350000
 H                 -6.26665400    1.56311600   -0.91285600
15
NiCl2OH22
 Ni                -0.00939200   -0.03342000    0.00000000
 Cl                 0.18196400    2.35183300    0.00000000
 Cl                -0.12471300   -2.40567800    0.00000000
 H                 -2.39995300    0.69059100    0.77182900
 H                 -2.39995300    0.69059100   -0.77182900
 H                  0.28682400    0.73734600   -2.54575000
 H                  0.20202100   -0.82830100   -2.52424200
 H                  0.20202100   -0.82830100    2.52424200
 H                  0.28682400    0.73734600    2.54575000
 H                  2.50588800    0.35032200   -0.76661700
 H                  2.50588800    0.35032200    0.76661700
 O                 -2.14445300    0.16214000    0.00000000
 O                 -0.12471300   -0.01941300   -2.10203200
 O                 -0.12471300   -0.01941300    2.10203200
 O                  2.15639800   -0.12941200    0.00000000
68
1-Ni
 Ru                -1.36561000    0.00003700   -0.00005700
 N                 -2.84152100    0.83407800    1.20204400
 C                 -3.15412500    2.13480800    0.93441900
 C                 -3.49748800    0.18675600    2.18504300
 C                 -4.13492500    2.80277900    1.67311600
 C                 -2.39222600    2.75219200   -0.16794600
 C                 -4.48357900    0.79855000    2.95132500
 H                 -3.21334600   -0.84383800    2.35400300
 C                 -4.80661900    2.13089600    2.69188700
 H                 -4.37623400    3.83554000    1.45681300
 N                 -1.49607800    1.93118400   -0.78620100
 C                 -2.55503900    4.07727800   -0.58236400
 H                 -4.98087100    0.23427600    3.73167700
 H                 -5.56959900    2.64057700    3.27017900
 C                 -0.76132400    2.40869200   -1.80935400
 H                 -3.26799600    4.72353100   -0.08670100
 C                 -1.79214400    4.56617000   -1.64060700
 H                 -0.06891800    1.71511800   -2.26916700
 C                 -0.87939400    3.71656200   -2.26674900
 H                 -1.91069700    5.59298600   -1.96902500
 H                 -0.26480900    4.05112200   -3.09432600
 N                 -2.84140300   -0.83439700   -1.20202000
 C                 -3.49760000   -0.18725900   -2.18499100
 C                 -3.15364400   -2.13520700   -0.93436300
 C                 -4.48354900   -0.79933500   -2.95122800
 H                 -3.21375500    0.84341400   -2.35396500
 C                 -4.13426700   -2.80346700   -1.67303600
 C                 -2.39156700   -2.75235600    0.16801200
 H                 -4.98103400   -0.23520600   -3.73156200
 C                 -4.80618500   -2.13177900   -2.69178700
 H                 -4.37525700   -3.83630100   -1.45673200
 C                 -2.55416900   -4.07741300    0.58260100
 N                 -1.49551700   -1.93113600    0.78613400
 H                 -5.56902900   -2.64168300   -3.27006200
 C                 -1.79113500   -4.56607500    1.64085300
 H                 -3.26708200   -4.72382100    0.08707600
 C                 -0.76061300   -2.40843200    1.80927400
 H                 -1.90953700   -5.59286300    1.96941300
 C                 -0.87845200   -3.71627100    2.26682200
 H                 -0.06827500   -1.71471700    2.26897900
 H                 -0.26375400   -4.05064800    3.09438700
 N                  0.25091900   -0.64873000   -1.16881300
 C                  0.24562800   -1.32399300   -2.33891900
 C                  1.45833900   -0.36643400   -0.63634300
 H                 -0.72412800   -1.54971400   -2.76501300
 C                  1.43229800   -1.69981300   -2.95788000
 C                  1.45829400    0.36660700    0.63632800
 N                  2.63221100   -0.69351900   -1.17420900
 C                  2.63458900   -1.36043000   -2.33484700
 H                  1.41894300   -2.23972500   -3.89634300
 N                  2.63215100    0.69353700    1.17435300
 N                  0.25085200    0.64907000    1.16863100
 H                  3.60747600   -1.60898400   -2.74339100
 C                  2.63445200    1.36052000    2.33494300
 C                  0.24548400    1.32447200    2.33867100
 H                  3.60731500    1.60886400    2.74366800
 C                  1.43211700    1.70016100    2.95776200
 H                 -0.72430600    1.55034800    2.76460200
 H                  1.41871600    2.24016400    3.89617300
 Ni                 4.31834000   -0.00006400    0.00016900
 Cl                 4.51527800    2.04632500   -1.25402300
 Cl                 4.51576500   -2.04616400    1.25386800
 H                  6.32091100   -0.20392400   -1.78275100
 H                  6.28417800   -1.53898900   -0.96929200
 H                  6.32201300    0.20545500    1.78196900
 H                  6.28288000    1.54032900    0.96830200
 O                  5.73075500   -0.88097400   -1.41775900
 O                  5.73068600    0.88177700    1.41753400
3
ZnCl2
 Cl                 2.17180000   -0.09201800    0.00000000
 Cl                -2.17180000   -0.09197700    0.00000000
 Zn                 0.00000000    0.10426400    0.00000000
62
1-Zn
 Ru                -1.11478400   -0.01642900    0.01808500
 N                 -2.57186400    0.89038200    1.19465400
 C                 -2.81578500    2.20455400    0.92148500
 C                 -3.28378800    0.27460000    2.15863800
 C                 -3.79007900    2.91512900    1.62835600
 C                 -1.98648900    2.79074700   -0.14865200
 C                 -4.26387100    0.93023800    2.89585400
 H                 -3.05241000   -0.76774700    2.33582500
 C                 -4.52198000    2.27430100    2.62531600
 H                 -3.97955600    3.95695500    1.40404800
 N                 -1.10859200    1.93194900   -0.74123400
 C                 -2.06853400    4.12587000   -0.55459800
 H                 -4.80769400    0.38936500    3.66158500
 H                 -5.28054200    2.81699700    3.17881900
 C                 -0.31269900    2.38330600   -1.73014500
 H                 -2.76671900    4.80205900   -0.07832000
 C                 -1.24352600    4.58663200   -1.57826600
 H                  0.36328000    1.66327300   -2.17327100
 C                 -0.34945600    3.69923500   -2.17790500
 H                 -1.30008100    5.62073800   -1.90019800
 H                  0.31176000    4.01023600   -2.97827200
 N                 -2.60695200   -0.73068900   -1.24168600
 C                 -3.16912500   -0.03269100   -2.24755500
 C                 -3.03180500   -2.00231200   -0.99162300
 C                 -4.17196400   -0.56188800   -3.05271000
 H                 -2.79420700    0.97059800   -2.40262200
 C                 -4.03657500   -2.58737000   -1.76742200
 C                 -2.35343500   -2.68439800    0.12702300
 H                 -4.59033000    0.04071000   -3.85047400
 C                 -4.61351000   -1.86271800   -2.80796400
 H                 -4.36780200   -3.59766500   -1.56462400
 C                 -2.64173400   -3.99065300    0.53246600
 N                 -1.40168500   -1.94692300    0.76738000
 H                 -5.39364000   -2.30846000   -3.41540400
 C                 -1.94690600   -4.54884500    1.60295600
 H                 -3.40016400   -4.56901000    0.02078200
 C                 -0.73057800   -2.49270900    1.80014300
 H                 -2.16426900   -5.56141700    1.92513300
 C                 -0.97278200   -3.78651700    2.24876500
 H                  0.01146100   -1.86490900    2.27633400
 H                 -0.40594200   -4.17719300    3.08577800
 N                  0.48926500   -0.72412000   -1.12547400
 C                  0.46821400   -1.39070100   -2.30086100
 C                  1.70284000   -0.46725500   -0.59330500
 H                 -0.50709900   -1.59944900   -2.72286700
 C                  1.64595700   -1.77528500   -2.92981400
 C                  1.71286300    0.23112100    0.69942600
 N                  2.87073100   -0.79377200   -1.14440600
 C                  2.85523900   -1.44787500   -2.31428000
 H                  1.62201700   -2.30840400   -3.87185500
 N                  2.88996100    0.51801100    1.25377900
 N                  0.50650200    0.52148300    1.23113400
 H                  3.81654700   -1.70212400   -2.74568800
 C                  2.89218000    1.14462400    2.43869500
 C                  0.50436600    1.15266200    2.42595500
 H                  3.86007100    1.37118600    2.87078800
 C                  1.69231800    1.48062900    3.06779800
 H                 -0.46501900    1.38233000    2.85097700
 H                  1.68296300    1.98496000    4.02582500
 Zn                 4.60657300   -0.05537300   -0.00460000
 Cl                 5.63489700   -1.81146000    0.92662500
 Cl                 5.18704400    1.85806100   -1.03343300
13
RhCl3OH23
 Rh                 0.00003400   -0.00006600    0.20823800
 Cl                 0.81360700    1.81325200   -1.01969900
 Cl                 1.16304700   -1.61074900   -1.02062900
 Cl                -1.97674300   -0.20133900   -1.02073500
 O                  1.71799000    0.17663700    1.46359500
 H                  2.34505100   -0.53588300    1.24722100
 H                  2.18180000    1.00684200    1.25462200
 O                 -0.70430400   -1.57588600    1.46528400
 H                 -1.63876600   -1.75551000    1.25965600
 H                 -0.22595400   -2.39547100    1.24776000
 O                 -1.01473600    1.39535200    1.46510500
 H                 -0.69350400    2.29398500    1.27308800
 H                 -1.96026300    1.40038800    1.23312800
66
1-Rh
 Ru                 1.64467600    0.01167200    0.00914500
 N                  3.12781500    0.90122400   -1.14106800
 C                  3.50081000    2.15591100   -0.75645000
 C                  3.73990400    0.32434100   -2.19380100
 C                  4.50052600    2.84856500   -1.44507600
 C                  2.77807200    2.69895300    0.40948200
 C                  4.74126700    0.96438300   -2.91587100
 H                  3.40969600   -0.67232100   -2.45603200
 C                  5.12771900    2.24956600   -2.53514600
 H                  4.79016700    3.84465400   -1.13623400
 N                  1.85028700    1.86409800    0.95839600
 C                  3.00462500    3.97003900    0.94530900
 H                  5.20147900    0.45697400   -3.75571100
 H                  5.90512500    2.77911500   -3.07505800
 C                  1.14322000    2.27636800    2.02844900
 H                  3.74288000    4.62779100    0.50500300
 C                  2.27188300    4.39060600    2.05305000
 H                  0.42248600    1.57539800    2.43006600
 C                  1.32382900    3.52865500    2.60522500
 H                  2.44049900    5.37486700    2.47612100
 H                  0.73024800    3.81121300    3.46679300
 N                  3.11213500   -0.96019100    1.11252900
 C                  3.78978500   -0.41805800    2.14323300
 C                  3.39421100   -2.23701000    0.72396400
 C                  4.77068400   -1.11639800    2.83882000
 H                  3.52930500    0.59806000    2.40884000
 C                  4.36859100   -2.98838700    1.38706800
 C                  2.60476700   -2.73752300   -0.41748600
 H                  5.28669600   -0.63546300    3.66161400
 C                  5.06396400   -2.42512500    2.45468100
 H                  4.58552600   -4.00213800    1.07574400
 C                  2.73628600   -4.02247300   -0.95137900
 N                  1.71489500   -1.84853600   -0.94409300
 H                  5.82215900   -3.00005700    2.97510300
 C                  1.94635200   -4.40251100   -2.03412600
 H                  3.44545800   -4.72214400   -0.52836200
 C                  0.95368500   -2.22123200   -1.99140900
 H                  2.04065200   -5.39770100   -2.45472000
 C                  1.03847600   -3.48544500   -2.56434700
 H                  0.26774700   -1.47931000   -2.37956800
 H                  0.40335800   -3.73423500   -3.40649800
 N                  0.02532800   -0.70384500    1.14145700
 C                  0.01813900   -1.49398500    2.23801900
 C                 -1.17095500   -0.34180900    0.64587600
 H                  0.98309000   -1.78364400    2.63510700
 C                 -1.17671200   -1.90208100    2.81736400
 C                 -1.16867700    0.49457500   -0.54733900
 N                 -2.35972100   -0.68969100    1.16035600
 C                 -2.37718500   -1.47580200    2.24725400
 H                 -1.17793500   -2.53728400    3.69413100
 N                 -2.35451800    0.88060200   -1.04075100
 N                  0.02952600    0.80723700   -1.07156900
 H                 -3.35113200   -1.74677900    2.63611400
 C                 -2.36656900    1.64862300   -2.14054000
 C                  0.02802800    1.58690800   -2.17560700
 H                 -3.33859700    1.93893200   -2.52017100
 C                 -1.16335300    2.03040900   -2.73603400
 H                  0.99418100    1.83601100   -2.59620900
 H                 -1.16013300    2.65299700   -3.62178300
 Rh                -3.94958400    0.09510000    0.05603400
 Cl                -5.59075000   -0.81410700    1.49908700
 Cl                -5.58340800    1.17648800   -1.27091800
 Cl                -3.86524300   -1.80771100   -1.30901600
 O                 -3.94686000    1.83386600    1.30657100
 H                 -4.43388300    2.53696400    0.84075800
 H                 -4.47733000    1.62805900    2.09697400
9
PdCl2OH22
 Pd                 0.00001800   -0.00000800   -0.02805000
 Cl                -2.34817900   -0.00126300    0.02603700
 O                 -0.00168700    2.08086000   -0.07058700
 O                  0.00163200   -2.08087300   -0.07058800
 Cl                 2.34828000    0.00129200    0.02599400
 H                 -0.78953900    2.43161500    0.37783200
 H                  0.77821800    2.43384500    0.38974000
 H                  0.78849500   -2.43180700    0.37942400
 H                 -0.77927900   -2.43368000    0.38817100
62
1-Pd
 Ru                 0.00000000    0.00000000   -1.36841400
 N                 -1.46124200   -0.05187500   -2.84420400
 C                 -2.01085500    1.15239000   -3.17340800
 C                 -1.87019000   -1.16237600   -3.48838900
 C                 -2.99127500    1.24490600   -4.16523800
 C                 -1.49926600    2.30802700   -2.41201600
 C                 -2.84187200   -1.13187000   -4.48273200
 H                 -1.40188100   -2.09119700   -3.18947100
 C                 -3.41215200    0.09380700   -4.82744000
 H                 -3.42255500    2.20380900   -4.42215900
 N                 -0.52449700    2.02028400   -1.50274600
 C                 -1.95571900    3.61798600   -2.58320600
 H                 -3.13634100   -2.05400900   -4.97013300
 H                 -4.17185900    0.15615000   -5.59897500
 C                  0.00000000    3.01538000   -0.76159100
 H                 -2.73090600    3.83893400   -3.30551800
 C                 -1.40884000    4.64351600   -1.81500800
 H                  0.77266500    2.73650600   -0.05619900
 C                 -0.41249900    4.33745000   -0.88759300
 H                 -1.75700400    5.66300200   -1.94028600
 H                  0.04270300    5.10102600   -0.26774800
 N                  1.46124200    0.05187500   -2.84420400
 C                  1.87019000    1.16237600   -3.48838900
 C                  2.01085500   -1.15239000   -3.17340800
 C                  2.84187200    1.13187000   -4.48273200
 H                  1.40188100    2.09119700   -3.18947100
 C                  2.99127500   -1.24490600   -4.16523800
 C                  1.49926600   -2.30802700   -2.41201600
 H                  3.13634100    2.05400900   -4.97013300
 C                  3.41215200   -0.09380700   -4.82744000
 H                  3.42255500   -2.20380900   -4.42215900
 C                  1.95571900   -3.61798600   -2.58320600
 N                  0.52449700   -2.02028400   -1.50274600
 H                  4.17185900   -0.15615000   -5.59897500
 C                  1.40884000   -4.64351600   -1.81500800
 H                  2.73090600   -3.83893400   -3.30551800
 C                  0.00000000   -3.01538000   -0.76159100
 H                  1.75700400   -5.66300200   -1.94028600
 C                  0.41249900   -4.33745000   -0.88759300
 H                 -0.77266500   -2.73650600   -0.05619900
 H                 -0.04270300   -5.10102600   -0.26774800
 N                  1.32810700    0.17144200    0.24898500
 C                  2.67144400    0.31873900    0.24978800
 C                  0.72374200    0.08544500    1.44731900
 H                  3.15326600    0.38648400   -0.71763800
 C                  3.38073000    0.38506500    1.44228200
 C                 -0.72374200   -0.08544500    1.44731900
 N                  1.34329900    0.14875400    2.63679900
 C                  2.67753900    0.29938700    2.64472800
 H                  4.45690700    0.50338100    1.44031000
 N                 -1.34329900   -0.14875400    2.63679900
 N                 -1.32810700   -0.17144200    0.24898500
 H                  3.15448400    0.34808100    3.61599500
 C                 -2.67753900   -0.29938700    2.64472800
 C                 -2.67144400   -0.31873900    0.24978800
 H                 -3.15448400   -0.34808100    3.61599500
 C                 -3.38073000   -0.38506500    1.44228200
 H                 -3.15326600   -0.38648400   -0.71763800
 H                 -4.45690700   -0.50338100    1.44031000
 Pd                 0.00000000    0.00000000    4.22923500
 Cl                 1.66920100    0.18204600    5.84398200
 Cl                -1.66920100   -0.18204600    5.84398200
3
CdCl2
 Cd                 0.00000000    0.00608000    0.00000000
 Cl                 2.44119500   -0.13717400    0.00000000
 Cl                -2.44119500    0.12000700    0.00000000
62
1-Cd
 Ru                 0.00000000    0.00000000   -1.40365200
 N                 -1.45487200   -0.04153600   -2.89126200
 C                 -1.99479800    1.16649100   -3.22212300
 C                 -1.86224600   -1.14720600   -3.54467400
 C                 -2.96304600    1.26830400   -4.22526300
 C                 -1.48707900    2.31583600   -2.44839300
 C                 -2.82218100   -1.10812900   -4.55009700
 H                 -1.40193600   -2.07946500   -3.24334000
 C                 -3.38195300    0.12201100   -4.89696800
 H                 -3.38600200    2.23053700   -4.48382600
 N                 -0.51880800    2.02012400   -1.53451000
 C                 -1.94218700    3.62741500   -2.61193700
 H                 -3.11588800   -2.02680400   -5.04455800
 H                 -4.13205400    0.19118900   -5.67730400
 C                  0.00000000    3.00894000   -0.78105000
 H                 -2.71288900    3.85418300   -3.33732200
 C                 -1.40100400    4.64639500   -1.83118900
 H                  0.76673700    2.72242200   -0.07224500
 C                 -0.41149200    4.33209500   -0.89896500
 H                 -1.74855700    5.66688600   -1.95002900
 H                  0.03855900    5.09038900   -0.26888000
 N                  1.45487200    0.04153600   -2.89126200
 C                  1.86224600    1.14720600   -3.54467400
 C                  1.99479800   -1.16649100   -3.22212300
 C                  2.82218100    1.10812900   -4.55009700
 H                  1.40193600    2.07946500   -3.24334000
 C                  2.96304600   -1.26830400   -4.22526300
 C                  1.48707900   -2.31583600   -2.44839300
 H                  3.11588800    2.02680400   -5.04455800
 C                  3.38195300   -0.12201100   -4.89696800
 H                  3.38600200   -2.23053700   -4.48382600
 C                  1.94218700   -3.62741500   -2.61193700
 N                  0.51880800   -2.02012400   -1.53451000
 H                  4.13205400   -0.19118900   -5.67730400
 C                  1.40100400   -4.64639500   -1.83118900
 H                  2.71288900   -3.85418300   -3.33732200
 C                  0.00000000   -3.00894000   -0.78105000
 H                  1.74855700   -5.66688600   -1.95002900
 C                  0.41149200   -4.33209500   -0.89896500
 H                 -0.76673700   -2.72242200   -0.07224500
 H                 -0.03855900   -5.09038900   -0.26888000
 N                  1.31416600    0.15319200    0.21117000
 C                  2.65884600    0.27180800    0.17212500
 C                  0.73657100    0.06661700    1.43377600
 H                  3.11022600    0.34350600   -0.80967000
 C                  3.41246000    0.30493100    1.33762500
 C                 -0.73657100   -0.06661700    1.43377600
 N                  1.39741600    0.09376000    2.58876500
 C                  2.73068800    0.21217800    2.55188800
 H                  4.49037800    0.40017100    1.29974700
 N                 -1.39741600   -0.09376000    2.58876500
 N                 -1.31416600   -0.15319200    0.21117000
 H                  3.24548300    0.23238300    3.50612900
 C                 -2.73068800   -0.21217800    2.55188800
 C                 -2.65884600   -0.27180800    0.17212500
 H                 -3.24548300   -0.23238300    3.50612900
 C                 -3.41246000   -0.30493100    1.33762500
 H                 -3.11022600   -0.34350600   -0.80967000
 H                 -4.49037800   -0.40017100    1.29974700
 Cd                 0.00000000    0.00000000    4.71510900
 Cl                -0.06547200    2.41949000    5.31007900
 Cl                 0.06547200   -2.41949000    5.31007900
9
PtCl2OH22
 Pt                 0.00002000    0.00002500   -0.01433700
 Cl                -2.37469200    0.02196700    0.01098000
 O                  0.03202800    2.08063600   -0.05295900
 O                 -0.03194600   -2.08066600   -0.05296900
 Cl                 2.37461200   -0.02207600    0.01096300
 H                 -0.70352600    2.45086300    0.46500300
 H                  0.85995500    2.41862200    0.33130000
 H                  0.70302300   -2.45098400    0.46575100
 H                 -0.86032800   -2.41830600    0.33061900
62
1-Pt
 Ru                 0.00000000    0.00000000   -1.70493900
 N                 -1.46596400   -0.06109200   -3.17601100
 C                 -2.02122200    1.14103900   -3.50469000
 C                 -1.87820800   -1.17440200   -3.81339400
 C                 -3.01157000    1.22767600   -4.48708800
 C                 -1.50461200    2.30161000   -2.75434200
 C                 -2.85926500   -1.14942600   -4.79867500
 H                 -1.40527100   -2.10131700   -3.51601200
 C                 -3.43622400    0.07359100   -5.14147800
 H                 -3.44870600    2.18443000   -4.74201300
 N                 -0.53087100    2.01813000   -1.84281900
 C                 -1.95255700    3.61261800   -2.94027900
 H                 -3.15605900   -2.07382700   -5.28031600
 H                 -4.20399800    0.13174700   -5.90531400
 C                  0.00000000    3.01854500   -1.11333900
 H                 -2.72462600    3.83104400   -3.66663200
 C                 -1.39895000    4.64342900   -2.18407900
 H                  0.77312400    2.74393300   -0.40714400
 C                 -0.40432600    4.34156100   -1.25352500
 H                 -1.73966500    5.66382400   -2.32178800
 H                  0.05694700    5.10909300   -0.64311200
 N                  1.46596400    0.06109200   -3.17601100
 C                  1.87820800    1.17440200   -3.81339400
 C                  2.02122200   -1.14103900   -3.50469000
 C                  2.85926500    1.14942600   -4.79867500
 H                  1.40527100    2.10131700   -3.51601200
 C                  3.01157000   -1.22767600   -4.48708800
 C                  1.50461200   -2.30161000   -2.75434200
 H                  3.15605900    2.07382700   -5.28031600
 C                  3.43622400   -0.07359100   -5.14147800
 H                  3.44870600   -2.18443000   -4.74201300
 C                  1.95255700   -3.61261800   -2.94027900
 N                  0.53087100   -2.01813000   -1.84281900
 H                  4.20399800   -0.13174700   -5.90531400
 C                  1.39895000   -4.64342900   -2.18407900
 H                  2.72462600   -3.83104400   -3.66663200
 C                  0.00000000   -3.01854500   -1.11333900
 H                  1.73966500   -5.66382400   -2.32178800
 C                  0.40432600   -4.34156100   -1.25352500
 H                 -0.77312400   -2.74393300   -0.40714400
 H                 -0.05694700   -5.10909300   -0.64311200
 N                  1.32740700    0.21156300   -0.08770500
 C                  2.66113200    0.42344200   -0.07738000
 C                  0.71603000    0.11826400    1.10469800
 H                  3.15030400    0.49400200   -1.04075400
 C                  3.35174900    0.54838400    1.12285300
 C                 -0.71603000   -0.11826400    1.10469800
 N                  1.31698400    0.23336400    2.30502800
 C                  2.64595400    0.45155600    2.32087300
 H                  4.42074600    0.71972800    1.12945100
 N                 -1.31698400   -0.23336400    2.30502800
 N                 -1.32740700   -0.21156300   -0.08770500
 H                  3.11023800    0.54142300    3.29469300
 C                 -2.64595400   -0.45155600    2.32087300
 C                 -2.66113200   -0.42344200   -0.07738000
 H                 -3.11023800   -0.54142300    3.29469300
 C                 -3.35174900   -0.54838400    1.12285300
 H                 -3.15030400   -0.49400200   -1.04075400
 H                 -4.42074600   -0.71972800    1.12945100
 Pt                 0.00000000    0.00000000    3.88272700
 Cl                 1.64271500    0.36336300    5.52417000
 Cl                -1.64271500   -0.36336300    5.52417000
5
AuClOH2
 Au                 0.15897400    0.00010100   -0.00461500
 Cl                -2.15368700   -0.00022500    0.01402500
 O                  2.32854600   -0.00034100   -0.07459700
 H                  2.71311600    0.77663500    0.36171700
 H                  2.71224700   -0.77804600    0.36120600
61
1-Au(I)
 Ru                -1.56938900    0.01259400    0.02321400
 N                 -2.95826900   -1.07370300   -1.09012700
 C                 -3.21334100   -2.33593300   -0.64129900
 C                 -3.61659600   -0.61271800   -2.17148100
 C                 -4.14559900   -3.15228800   -1.28829500
 C                 -2.43586700   -2.75334100    0.54146800
 C                 -4.55352400   -1.37846500   -2.85686700
 H                 -3.37468700    0.39391900   -2.48735900
 C                 -4.82333300   -2.67124700   -2.40630200
 H                 -4.34303400   -4.15297200   -0.92604000
 N                 -1.58432600   -1.81249800    1.04163400
 C                 -2.53783900   -4.01561200    1.13351700
 H                 -5.05454700   -0.96121900   -3.72264000
 H                 -5.54818800   -3.29721000   -2.91526200
 C                 -0.83035000   -2.11276000    2.11720500
 H                 -3.21619200   -4.75701100    0.73132400
 C                 -1.75779800   -4.31953700    2.24685900
 H                 -0.17525100   -1.33106100    2.48008700
 C                 -0.88723600   -3.35088500    2.74775900
 H                 -1.83030100   -5.29610600    2.71306900
 H                 -0.26048100   -3.54053600    3.61140100
 N                 -3.15859200    0.85270000    1.07394700
 C                 -3.77017500    0.29202200    2.13571500
 C                 -3.60748600    2.05125400    0.60176100
 C                 -4.85047100    0.88982700    2.77558800
 H                 -3.37405200   -0.65664600    2.47425300
 C                 -4.69080000    2.69869000    1.20297400
 C                 -2.86547100    2.59092400   -0.55358700
 H                 -5.30662000    0.39740900    3.62654500
 C                 -5.32040800    2.11410100    2.29930200
 H                 -5.04221400    3.64892800    0.82209000
 C                 -3.15858600    3.81299200   -1.16624100
 N                 -1.84491000    1.80804700   -1.00677600
 H                 -6.16214000    2.60841700    2.77202000
 C                 -2.39693000    4.23926600   -2.25187800
 H                 -3.97139600    4.42820300   -0.80227400
 C                 -1.10942500    2.22681100   -2.05513300
 H                 -2.61685900    5.18533600   -2.73444100
 C                 -1.35260800    3.43213800   -2.70446500
 H                 -0.31335400    1.56928100   -2.38047600
 H                 -0.73234500    3.72153000   -3.54478200
 N                 -0.05150000    0.91891900    1.11068500
 C                 -0.19442600    1.74469400    2.16869900
 C                  1.21594100    0.68661300    0.67594500
 H                 -1.20627600    1.92225200    2.51100700
 C                  0.90680500    2.32766100    2.78109500
 C                  1.31905900   -0.22467400   -0.48900100
 N                  2.30881400    1.20989600    1.21075500
 C                  2.16666600    2.02752000    2.25838300
 H                  0.78393100    2.98878300    3.63019500
 N                  2.50975600   -0.60373900   -0.99026300
 N                  0.13171500   -0.63453200   -0.99856500
 H                  3.07576100    2.44531000    2.67967200
 C                  2.51395100   -1.42318600   -2.06398000
 C                  0.14032400   -1.45960800   -2.06555400
 H                  3.48091900   -1.71228300   -2.45401500
 C                  1.33142400   -1.87568900   -2.63666600
 H                 -0.82358000   -1.77054600   -2.44808200
 H                  1.34351100   -2.53374700   -3.49607200
 Au                 4.42263100   -0.08737900   -0.19084300
 Cl                 6.58873000    0.33539300    0.55545700
7
AuCl3OH2
 Au                 0.00000900   -0.09956500    0.00330800
 Cl                 2.35105500   -0.18809300   -0.00939700
 Cl                 0.00007300    2.20079000   -0.00208500
 Cl                -2.35103600   -0.18789300   -0.00943100
 O                 -0.00008000   -2.23997200    0.09601500
 H                 -0.78763400   -2.61794800   -0.33579100
 H                  0.78601500   -2.61829900   -0.33813000
62
1-Au(III)
 Ru                 1.70088000    0.00005800   -0.00009300
 N                  3.18416100   -1.04292000    1.01580100
 C                  3.55535100   -2.23168200    0.45965400
 C                  3.80650900   -0.61180100    2.13007300
 C                  4.57133500   -3.00255600    1.03062100
 C                  2.80690200   -2.62399900   -0.74926000
 C                  4.82212300   -1.33703800    2.74356200
 H                  3.47234400    0.33430800    2.53422100
 C                  5.21267200   -2.55288700    2.18274000
 H                  4.86203500   -3.94381800    0.58258000
 N                  1.86281600   -1.73252700   -1.16614400
 C                  3.02222800   -3.81712300   -1.44410900
 H                  5.28973400   -0.94619400    3.63968900
 H                  6.00266600   -3.14428300    2.63252100
 C                  1.13021800   -2.01312300   -2.26156400
 H                  3.77337900   -4.52015000   -1.10814300
 C                  2.26212000   -4.10202200   -2.57615700
 H                  0.39948900   -1.27281500   -2.56020100
 C                  1.29831800   -3.18382400   -2.99296600
 H                  2.42297800   -5.02529400   -3.12192000
 H                  0.68373700   -3.36013700   -3.86795500
 N                  3.18428300    1.04281400   -1.01602100
 C                  3.80640500    0.61165100   -2.13040200
 C                  3.55599800    2.23130300   -0.45964700
 C                  4.82234700    1.33655000   -2.74374400
 H                  3.47178900   -0.33421700   -2.53474800
 C                  4.57234100    3.00182600   -1.03044800
 C                  2.80765400    2.62373000    0.74929400
 H                  5.28976900    0.94568300   -3.63996000
 C                  5.21347900    2.55208800   -2.18265300
 H                  4.86347000    3.94286300   -0.58221200
 C                  3.02338700    3.81668100    1.44431300
 N                  1.86320000    1.73255900    1.16599400
 H                  6.00376800    3.14319300   -2.63229600
 C                  2.26328900    4.10173300    2.57632800
 H                  3.77483300    4.51946100    1.10848800
 C                  1.13058900    2.01331800    2.26136300
 H                  2.42445200    5.02487500    3.12222100
 C                  1.29907500    3.18386700    2.99292000
 H                  0.39951600    1.27327800    2.55982900
 H                  0.68446100    3.36032600    3.86785600
 N                  0.08125900    0.88008400   -1.00989300
 C                  0.07175800    1.78719900   -2.01653500
 C                 -1.11204600    0.48527500   -0.54111400
 H                  1.03684300    2.10186200   -2.39327400
 C                 -1.12000000    2.27549900   -2.53467900
 C                 -1.11203200   -0.48497100    0.54117300
 N                 -2.29785400    0.91616900   -1.00641100
 C                 -2.32534900    1.81204900   -2.00253800
 H                 -1.12023500    2.99992600   -3.33924800
 N                 -2.29783200   -0.91584200    1.00652000
 N                  0.08128100   -0.87986100    1.00985400
 H                 -3.29727800    2.13724000   -2.35240900
 C                 -2.32529800   -1.81172900    2.00264400
 C                  0.07181200   -1.78698300    2.01648800
 H                 -3.29721400   -2.13688300    2.35258300
 C                 -1.11993500   -2.27521800    2.53472000
 H                  1.03690900   -2.10175000    2.39311400
 H                 -1.12015200   -2.99962100    3.33931000
 Au                -3.91456500    0.00009600    0.00005200
 Cl                -5.53949100    1.12597300   -1.20091100
 Cl                -5.53945600   -1.12586800    1.20100400
3
HgCl2
 Cl                 2.44073600    0.12002100    0.00000000
 Cl                -2.44073600   -0.12127200    0.00000000
 Hg                 0.00000000    0.00026600    0.00000000
62
1-Hg
 Ru                 2.06689600    0.00007400    0.00001600
 N                  3.55257600   -1.11083400    0.94500000
 C                  3.88565500   -2.28512600    0.33621400
 C                  4.20307900   -0.74184100    2.06580400
 C                  4.88802900   -3.10594800    0.86149100
 C                  3.11437100   -2.60402200   -0.88086700
 C                  5.20774900   -1.51693600    2.63503500
 H                  3.89782200    0.19752600    2.50899500
 C                  5.55689700   -2.72065700    2.02102400
 H                  5.14800000   -4.03577700    0.37221400
 N                  2.19672800   -1.66523700   -1.25033500
 C                  3.28354000   -3.77422000   -1.62721800
 H                  5.69970000   -1.17545200    3.53845800
 H                  6.33618000   -3.35092800    2.43553600
 C                  1.44425900   -1.87591200   -2.34775600
 H                  4.01298800   -4.51593000   -1.32790400
 C                  2.50412900   -3.98614400   -2.76219500
 H                  0.73392800   -1.09820800   -2.59876300
 C                  1.56715200   -3.01926900   -3.12985800
 H                  2.62818900   -4.89097100   -3.34728300
 H                  0.93816100   -3.13969100   -4.00428900
 N                  3.55266400    1.11037000   -0.94552700
 C                  4.20242200    0.74117900   -2.06669300
 C                  3.88665300    2.28439400   -0.33673100
 C                  5.20724800    1.51580300   -2.63628700
 H                  3.89642800   -0.19796200   -2.50985800
 C                  4.88923600    3.10474000   -0.86235900
 C                  3.11604900    2.60354500    0.88071300
 H                  5.69858200    1.17417900   -3.53999300
 C                  5.55734800    2.71924000   -2.02226000
 H                  5.14993600    4.03436400   -0.37308200
 C                  3.28627600    3.77348200    1.62723300
 N                  2.19793900    1.66527700    1.25035300
 H                  6.33678800    3.34913800   -2.43704500
 C                  2.50741900    3.98571200    2.76253100
 H                  4.01613600    4.51474600    1.32781600
 C                  1.44598600    1.87626700    2.34806700
 H                  2.63231300    4.89033300    3.34776000
 C                  1.56990800    3.01940400    3.13032900
 H                  0.73522700    1.09898900    2.59917900
 H                  0.94129400    3.14009400    4.00499400
 N                  0.45200500    0.92287400   -0.94705200
 C                  0.49518900    1.88565500   -1.89105100
 C                 -0.77721000    0.52779000   -0.52047900
 H                  1.47791900    2.19314500   -2.22747000
 C                 -0.67012400    2.44387800   -2.39956500
 C                 -0.77719000   -0.52738400    0.52087200
 N                 -1.93171200    1.01061000   -0.96292400
 C                 -1.88376000    1.96812500   -1.89562700
 H                 -0.63000900    3.21846800   -3.15581700
 N                 -1.93166800   -1.01032600    0.96324600
 N                  0.45203200   -0.92230700    0.94755300
 H                 -2.84047300    2.35791200   -2.23095900
 C                 -1.88368200   -1.96771700    1.89606800
 C                  0.49525400   -1.88494300    1.89170500
 H                 -2.84037700   -2.35763000    2.23131000
 C                 -0.67003300   -2.44321100    2.40022400
 H                  1.47799000   -2.19229600    2.22822700
 H                 -0.62989400   -3.21768400    3.15659500
 Hg                -5.20211500    0.00017600    0.00004800
 Cl                -5.39072900    2.31727400   -0.78220300
 Cl                -5.39080400   -2.31680100    0.78246500
9
PbCl2OH22
 Pb                 0.00000000    0.00000000    0.53849500
 Cl                 1.93610200   -0.22363700   -1.27686600
 Cl                -1.93610200    0.22363700   -1.27686600
 O                  0.00000000    2.63040500   -0.05096000
 O                  0.00000000   -2.63040500   -0.05096000
 H                 -0.03355400    3.29401200    0.65329100
 H                 -0.76972900    2.79538500   -0.61717500
 H                  0.76972900   -2.79538500   -0.61717500
 H                  0.03355400   -3.29401200    0.65329100
62
1-Pb
 Ru                 1.78526500   -0.05069600   -0.06152200
 N                  3.14015200   -0.75869700    1.35121700
 C                  3.80606200   -1.89888200    1.00896900
 C                  3.42165400   -0.15632600    2.52285200
 C                  4.77744200   -2.44293300    1.85423700
 C                  3.41367100   -2.49134500   -0.28402400
 C                  4.37474800   -0.65257000    3.40570000
 H                  2.86139400    0.74239900    2.74689900
 C                  5.06680800   -1.81501800    3.06375800
 H                  5.30490400   -3.34560200    1.57385100
 N                  2.46559900   -1.79778200   -0.97717500
 C                  3.94846300   -3.67909600   -0.79185500
 H                  4.56409200   -0.13087300    4.33665300
 H                  5.81929500   -2.22857800    3.72636200
 C                  2.03722000   -2.27253500   -2.16316300
 H                  4.70008200   -4.22419700   -0.23539000
 C                  3.50592800   -4.16253500   -2.02093500
 H                  1.28365500   -1.68521000   -2.67255200
 C                  2.53183400   -3.44732500   -2.71896800
 H                  3.91491200   -5.08266400   -2.42399200
 H                  2.15513500   -3.78582000   -3.67723100
 N                  3.29528000    1.18203000   -0.79653700
 C                  4.24805700    0.80140900   -1.66959300
 C                  3.30926600    2.45393500   -0.30500200
 C                  5.25565900    1.65981900   -2.09578700
 H                  4.18792400   -0.21719700   -2.03099300
 C                  4.29870600    3.36135200   -0.69510100
 C                  2.21730300    2.77986700    0.63287900
 H                  5.99815700    1.30444100   -2.80081700
 C                  5.28221700    2.96285500   -1.59751100
 H                  4.30522100    4.36912100   -0.30041200
 C                  2.03745400    4.04054200    1.20861000
 N                  1.36093200    1.75457200    0.91058800
 H                  6.05406000    3.65996600   -1.90517600
 C                  0.96267600    4.25876600    2.06844000
 H                  2.72343800    4.84813500    0.98739000
 C                  0.31984100    1.97374600    1.73629200
 H                  0.81389800    5.23459400    2.51786200
 C                  0.08514700    3.20787000    2.33326100
 H                 -0.34262400    1.13842500    1.91928800
 H                 -0.77235300    3.32963300    2.98439700
 N                  0.33210900    0.48164700   -1.45849300
 C                  0.48461000    1.25475800   -2.55428600
 C                 -0.92370200    0.06087500   -1.16761900
 H                  1.49228600    1.58178500   -2.77965800
 C                 -0.60340200    1.60697400   -3.34141300
 C                 -1.03700500   -0.83295000    0.00424800
 N                 -2.01092000    0.36986600   -1.86677600
 C                 -1.86083600    1.14356000   -2.94899300
 H                 -0.47624300    2.22691700   -4.22013200
 N                 -2.22195500   -1.33684700    0.35880100
 N                  0.12816200   -1.09377900    0.64422500
 H                 -2.76089900    1.39343000   -3.50134800
 C                 -2.25406100   -2.21186200    1.37445300
 C                  0.09614600   -1.97678400    1.66537900
 H                 -3.22902900   -2.59577400    1.65390800
 C                 -1.09043100   -2.58048500    2.05117400
 H                  1.03660200   -2.17505500    2.16411900
 H                 -1.11498200   -3.29432100    2.86497400
 Pb                -4.48202500   -0.06606600   -0.43407700
 Cl                -3.32877000    1.83570000    1.02192300
 Cl                -5.56763500   -1.28844900    1.72844700


