109
#Iron(0) Complex (1); Constitution M1
  P   9.73276244573571      6.05843968347601      8.88509751281225
  H   8.97264901269680     11.03091753485399     10.45554619578825
  P   8.70806232274747      7.50458431425912      7.54704530302315
  C   8.03079114935261     10.60438972142474     10.10179676717106
  C   7.99561854379367     10.55814412087556      8.56980607459136
  C   6.65662995961078     10.02659795107527      8.06275118988151
  P   8.48286637228503      4.37244999874494      8.09130562655113
  P   9.01902731329896      2.53955140245205      9.25134103128790
  P   6.82822824469187      2.25306542799688      9.42680491274313
  C   6.55436898369673      1.91974233585688     11.27143238125664
  C   5.05575558783263      2.12437155103993     11.51805734722253
  Fe  9.48700053074287      6.78943808250589     11.03876631389361
  C   9.24718881466629      7.33464588866857     12.70908926035671
  O   9.09087104443721      7.68100900021958     13.79447606282969
  C   11.46827488144956      5.59364194350300      8.28433622653942
  P   9.74164749748370      7.66888031064033      5.58578443242575
  P   9.45100309983020      9.84350868084867      5.81041890797008
  C   11.15476918095223     10.57166380762640      5.40526657278860
  C   11.29127913487696     10.47156016984309      3.88183082274471
  P   9.49681536594805      9.53216148964176      8.00868853255378
  P   6.63233907639197      4.45108585499314      9.29780388153004
  C   5.24662888753373      4.68295931199076      8.02373296090800
  C   5.51836256312839      4.02792922764038      6.67153269061998
  C   3.98808872735595      4.07137325158075      8.65045246491146
  C   5.06145855027043      6.19669776860481      7.87118795652177
  C   9.48518198403188      1.21688505444741      7.96184730520028
  C   8.84060191282803      1.42564832696289      6.59290499285809
  C   9.02068269147987     -0.11950491312825      8.55660471067247
  C   11.01551580327657      1.18602912459640      7.85382375374056
  C   7.36495271289982      2.82742386627621     12.19384409842384
  C   6.93059229331337      0.45347524717692     11.51234183336682
  C   10.73027536924310      8.05907053395861     10.83608832055179
  O   11.53646003587944      8.88518469189679     10.86742705473669
  C   7.75014972267457      7.13939119873905     10.75474395565078
  O   6.64141602922291      7.45989701803333     10.71800950608403
  C   10.07646518675680      5.23136080236413     11.68277977354609
  O   10.48615338095454      4.29297079911060     12.21415579227108
  C   8.42517264257227      7.14250264140086      4.33605445875246
  C   8.87545646230791      7.70765372412471      2.98344902620067
  C   7.01434168861541      7.63071727649426      4.65438561479718
  C   8.47941750998717      5.61058851100328      4.31769419863000
  C   8.22408746266810     11.97846369534964      8.03618929271002
  C   12.33480925293143      9.87250515191246      6.07482266177382
  C   11.11118511235403     12.04051010327255      5.84329029068669
  H   4.08138800371664      2.98725616184228      8.75596222178297
  H   3.13096439364191      4.27605102681824      8.00088484487715
  H   3.77786141663309      4.50221183369308      9.63274839681127
  H   4.44813223055391      1.51239347305857     10.84613520949942
  H   4.77484501015755      3.17200402717957     11.38170167099207
  H   4.81536959093858      1.84172547180617     12.54831882493749
  H   7.11341548768801      2.60718352397722     13.23742725616605
  H   7.14895752598712      3.88139837745303     12.00208750179272
  H   8.43520823034448      2.66944851513709     12.05792056203105
  H   9.16131921545663      2.36434082921799      6.13546773981987
  H   7.75063414469747      1.44008366633560      6.67418085840493
  H   9.12244402294358      0.60514068755462      5.92435172442214
  H   5.69761036504498      2.95531875289384      6.78385680569872
  H   6.38728515780083      4.47120064594460      6.18375419297157
  H   4.65108376737472      4.16532932072805      6.01652252734021
  H   9.35656665107226     -0.93183320902252      7.90417765391967
  H   7.93160930250523     -0.17097083091228      8.63035109245892
  H   9.44776893399294     -0.28713596931776      9.54891057820811
  H   11.31382511413837      0.36051642948625      7.19940022770446
  H   11.47481678549795      1.02675016304693      8.83257309721881
  H   11.41996640885263      2.10606053124285      7.43173597307215
  H   6.37788920202222     -0.21785387894888     10.84984542300592
  H   6.69490375254171      0.18314708727123     12.54705912756934
  H   8.00002041465186      0.29040816675452     11.35668618991451
  H   5.99101669239872      6.67878496449564      7.55987893063098
  H   4.74982158336077      6.64996429860500      8.81431780642802
  H   4.29561535523167      6.40322568915872      7.11633140789580
  H   8.21539225373930      7.32867666266639      2.19664752633832
  H   9.89916889658272      7.40924387595626      2.74149674191663
  H   8.81812727319217      8.79941474999286      2.97446941389192
  H   10.45680310257687     10.95677298012073      3.36874841143278
  H   11.33535631223076      9.42691082372621      3.56156153655441
  H   12.21901804078513     10.95859169770839      3.56431040850278
  H   13.26352135030353     10.38267771577406      5.79612461921015
  H   12.40952544994459      8.83247768341636      5.75067376823863
  H   12.24491365194300      9.89562127548245      7.16311151858972
  H   6.45085898728981      9.02568032502191      8.44424108506266
  H   6.63972840507088      9.98907466248574      6.97001684045877
  H   5.85154332128065     10.69115995403693      8.39469475274621
  H   6.97608894057501      8.72234367868402      4.69118702806570
  H   6.66644401474520      7.24130682725718      5.61185394054994
  H   6.32360397364564      7.28846343394603      3.87636298026398
  H   7.44075240065818     12.63288174721494      8.43156290688992
  H   8.17584401654316     12.01250177324208      6.94508403657037
  H   9.18903558733246     12.37889524631590      8.35767819370519
  H   7.21116311231635     11.23262965538133     10.46556038707075
  H   7.92200882216767      9.61517544390395     10.54029567001614
  H   10.26530018944046     12.57113335970339      5.39915266860382
  H   12.03291893434497     12.53985272731196      5.52759756699221
  H   11.04128535979609     12.12313953440061      6.93070919268508
  H   8.27898823788608      5.19518958107099      5.30950077269194
  H   9.46093433513331      5.25421950120965      3.99446201007486
  H   7.72639362223370      5.21983416236634      3.62583152677908
  C   12.29641894145081      6.86754305629902      8.12113958273987
  C   12.11849954258029      4.68508867066272      9.33230707035422
  C   11.39392872713131      4.86581161077578      6.93869868323409
  H   13.08693288801718      4.35145909692840      8.94632440019494
  H   12.28881173331986      5.22133750873951     10.26616902011954
  H   11.51326680525926      3.80102653295143      9.54268762563215
  H   12.40944331336212      4.58530167703610      6.64147578997426
  H   10.79457582509734      3.95697968518207      6.99257673638890
  H   10.97507066818199      5.50379614931741      6.16121296008763
  H   13.26680275075915      6.59704366448409      7.69257518934743
  H   11.81280862101275      7.57000215508608      7.44360958906875
  H   12.47362328801713      7.36354167428664      9.07352193380604
109
#Iron(0) Complex (1); Constitution M2
  P   0.96073350400363      0.17312159994227     -0.51374074119271
  P   -0.13639925528348     -0.10182726014299      1.39095798459905
  P   1.81919590588025      0.18375060593419      2.39440496000705
  P   2.71811617138825     -0.67658231046648      0.53282267371544
  P   1.61057181495088     -1.25228884991429      4.05092342837831
  P   2.93452797550886     -0.28121033234194      5.55813014437036
  P   3.32551581832769     -2.01076788168829      6.90588718599555
  P   5.27882067694960     -1.06965266662790      7.32252082671919
  P   5.14404361798962     -0.49227285027072      5.17877047711769
  C   4.10418093898561      0.54034749513776      0.13224649621460
  C   0.31157398202287     -1.21648443033809     -1.62683339632618
  C   -1.02116944731286      1.54293395579587      1.68038258364391
  C   6.50292048994530     -2.52774897619997      7.28750929639005
  C   2.23499715505048     -1.99767964150264      8.44740368511629
  C   6.14407955888889      1.12341407482043      4.99409900904663
  C   2.14114325674504     -2.99618426605802      3.51184762560321
  C   -1.12129096069061     -0.81249181551691     -1.99757320090889
  C   1.20944222578186     -1.21174288821880     -2.87066742670437
  C   0.30167600614350     -2.60747376193279     -1.00006765101477
  H   -1.52112759306496     -1.51938950722406     -2.73184245744164
  H   -1.77216910466339     -0.83717728945001     -1.11941794661057
  H   -1.16160636352253      0.18993991635755     -2.43253590477288
  H   0.82748634273165     -1.93128954100594     -3.60233027636976
  H   1.23897923155111     -0.22588944794241     -3.34204629051827
  H   2.23168662079118     -1.50370987451876     -2.61488406906927
  H   -0.11690609809052     -3.32493940066130     -1.71488855478275
  H   1.31220160572080     -2.93263111578360     -0.74413216184370
  H   -0.31155929418450     -2.62912051807555     -0.09705948707208
  C   -2.29641706199974      1.49602316846310      0.82854088263411
  C   -1.36455622838524      1.55750697803904      3.17505392092103
  C   -0.19725290643702      2.77696605752558      1.32022024520165
  H   -2.90156073479549      2.38735342521771      1.02343083814027
  H   -2.05293663572486      1.48423155595826     -0.23726830864590
  H   -2.90202268051956      0.61450180296849      1.05552544986275
  H   -1.96031035305921      2.44567267228611      3.40941131593053
  H   -1.93763035345187      0.67347489475469      3.46655492460647
  H   -0.45578285843779      1.59136887897706      3.78172504440853
  H   -0.75999532560252      3.67923906503086      1.58488603534817
  H   0.74778641554074      2.79497331837712      1.86501906053313
  H   0.02101011611982      2.80648236799325      0.25040047273310
  C   5.27951833823740      0.09533800743244      1.00871548839511
  C   4.43540434359742      0.32784802461200     -1.35013058395432
  C   3.75878508451080      2.00645715631309      0.38339367171778
  H   5.30674752752651      0.93370077401591     -1.61933122934929
  H   4.66814384567429     -0.71894095619505     -1.56480768814041
  H   3.60163986112196      0.63718390722874     -1.98628664422434
  H   6.12627311438546      0.77643394244330      0.87839715737879
  H   5.00351913529054      0.09894170626128      2.06715408935361
  H   5.60573070622544     -0.91577718369906      0.75233574845277
  H   4.60976781801413      2.63700724754515      0.10398253999985
  H   2.89537109177584      2.30942373590962     -0.21372343356669
  H   3.52595134533382      2.19004248978598      1.43411260597660
  C   1.24532822350011     -3.29158512478789      2.30245890051728
  C   3.61831092595179     -3.12450840406373      3.14871541123222
  C   1.76032729925756     -4.01022453329244      4.59925470945383
  H   1.39811476579503     -4.33542450415944      2.00851127741542
  H   0.18855304039725     -3.15193041493199      2.54218992734042
  H   1.49364232725555     -2.66480179935954      1.44982261017498
  H   3.80576754741799     -4.12811655470045      2.74906612736283
  H   3.90737459501280     -2.39857934012666      2.38718509276891
  H   4.25194164223379     -2.97606147245675      4.02314003922284
  H   1.89667185523767     -5.01442763300923      4.18318680280730
  H   2.38659722422341     -3.91541752043104      5.48368999552963
  H   0.71358247612671     -3.90066232863210      4.89345453310457
  C   0.83469323703884     -2.39024010174129      7.95323157498913
  C   2.78711573381177     -3.12106692055709      9.33515607970055
  C   2.19489853512647     -0.69748767366015      9.23982487173495
  H   1.60424033578760     -0.85373015506366     10.14915157952757
  H   3.19873051218953     -0.38310386462647      9.53232906148184
  H   1.73418153556047      0.10416337554351      8.66428438864826
  H   0.14248313645640     -2.38420822343097      8.80108170081718
  H   0.45556561717022     -1.69599642503409      7.20448675128931
  H   0.83618109315993     -3.39184089981426      7.51819256184700
  H   2.08827413384738     -3.29081997234816     10.16030196067114
  H   2.89596223399130     -4.05867662336596      8.78312033290276
  H   3.75246503460646     -2.84972474460145      9.76550570026270
  C   7.33138460530968      0.69337877739704      4.11343463863204
  C   5.30957944966080      2.18164003098958      4.27615412555934
  C   6.68377948727462      1.68116149970174      6.30844220288505
  H   5.96922817740086      2.96812462964958      3.89571406927443
  H   4.75523821494229      1.77124246318916      3.42962841213981
  H   4.59702084347708      2.63227552386054      4.96394998530201
  H   7.97070120833513      1.56300727229118      3.93022965299736
  H   7.93733052510572     -0.07135843976079      4.60544697118580
  H   7.00199466888850      0.29663912683789      3.15287779144952
  H   7.31009125288711      2.55220106198728      6.08609298760031
  H   5.88612420417983      1.99312316527121      6.97848611525728
  H   7.30433050446364      0.95056297257161      6.83192466020070
  C   7.89808683684705     -1.89068940089423      7.25872131903224
  C   6.32265759570400     -3.28960857860426      8.60480904698087
  C   6.33865938483157     -3.48231624203697      6.10768324625936
  H   8.65655556883929     -2.67529637299939      7.34880495794851
  H   8.07539749253399     -1.36179077594401      6.31921283707962
  H   8.03716248133884     -1.18660531522055      8.08330475049371
  H   7.06013175597776     -4.30147717802154      6.20026984856585
  H   5.33483976179052     -3.91260647262792      6.08309662900686
  H   6.51714921709579     -2.97511402813696      5.15732906221685
  H   7.12513203422731     -4.02737778961483      8.70690269989858
  H   6.36550375023461     -2.61973703542385      9.46827691276676
  H   5.37254293436519     -3.82575517108057      8.62361391292293
  Fe  1.88297718809000      1.67902359107611      6.20679835561298
  C   0.32891897493880      0.79532889289121      6.35540037631845
  C   3.13758674662217      1.89161214333627      7.45642242909253
  C   2.14063283653038      2.58159695329478      4.67441803124069
  O   2.25605518178585      3.32798999499461      3.80344216586627
  O   -0.72437863028626      0.34478753359342      6.49462851567106
  O   3.89879631728265      2.11309518415251      8.29526049054181
  C   1.06518047087012      3.08811189016629      6.90247953269521
  O   0.53909750981398      3.99963389241396      7.36568586049980
109
#Iron(0) Complex (1); Constitution M3
  P      9.506811    6.540674    9.188869
  C     11.360736    6.206113    9.000645
  C     11.779241    5.682312    7.633106
  P      8.605443    7.636539    7.497479
  P      9.549484    9.646377    7.490666
  P      9.569088    9.466384    5.285576
  C     11.362502    9.846539    4.821959
  C     11.513709   11.364356    4.971314
  P      8.419355    4.764683    8.397023
  P      6.722852    4.538691    9.819094
  C      5.199996    5.161547    8.870422
  C      5.029001    6.661623    9.120682
  P      9.530387    7.265005    5.497814
  C      8.086336    6.777085    4.372990
  C      7.914831    5.263942    4.534434
  P      9.094770    2.792215    9.220551
  C      9.744518    1.866076    7.682415
  C     11.276192    1.897588    7.786633
  P      6.900945    2.398178    9.203396
  C      6.506194    1.206002   10.627775
  C      6.805390   -0.208529   10.108313
  C      4.994765    1.317457   10.860732
  C      7.280633    1.437468   11.921480
  C     12.049211    7.547274    9.287611
  C     11.733277    5.209961   10.105287
  C     11.517407    9.431683    3.354363
  C     12.407024    9.132673    5.676397
  C      8.119440   10.837924    7.823082
  C      8.621312   12.224359    7.402525
  C      7.887327   10.790206    9.336183
  C      6.828801   10.500899    7.079820
  C      5.369704    4.924275    7.369048
  C      3.964996    4.403334    9.363193
  C      9.284901    2.444888    6.348772
  C      9.280611    0.411262    7.792868
  C      8.555673    7.094818    2.947282
  C      6.778472    7.509649    4.660470
  H      8.795411   11.048582    9.887597
  H      4.043348    3.335106    9.151852
  H      3.090992    4.787310    8.828528
  H      3.791129    4.544331   10.429549
  H      4.436246    1.094225    9.948124
  H      4.705410    2.305449   11.212308
  H      4.701268    0.590418   11.624554
  H      7.019390    0.651625   12.638505
  H      7.040052    2.402596   12.365010
  H      8.358193    1.396887   11.748538
  H      9.658847    3.458797    6.197755
  H      8.194428    2.473708    6.282741
  H      9.664410    1.819018    5.533761
  H      5.592539    3.879593    7.141438
  H      6.168454    5.544842    6.965614
  H      4.436052    5.199518    6.868759
  H      9.754647   -0.172061    6.997009
  H      8.198121    0.326576    7.674484
  H      9.570158   -0.033177    8.748133
  H     11.705565    1.310193    6.968722
  H     11.615686    1.466330    8.731741
  H     11.672452    2.910191    7.713691
  H      6.343374   -0.395115    9.135598
  H      6.395644   -0.928748   10.823566
  H      7.877163   -0.389900   10.029503
  H      5.925569    7.217069    8.835013
  H      4.794356    6.870875   10.164510
  H      4.200115    7.022468    8.503659
  H      7.808322    6.735900    2.232216
  H      9.506404    6.604697    2.719399
  H      8.674150    8.171917    2.800385
  H     10.778666    9.925234    2.717504
  H     11.405263    8.349817    3.239830
  H     12.515859    9.707439    2.999082
  H     13.411604    9.412994    5.340324
  H     12.310346    8.048606    5.590568
  H     12.309927    9.409592    6.727827
  H      6.466864    9.505937    7.350274
  H      6.978902   10.531995    5.998253
  H      6.053678   11.229799    7.340056
  H      6.894458    8.584971    4.506877
  H      6.444585    7.345223    5.686661
  H      5.997306    7.147419    3.983453
  H      7.874117   12.978620    7.669692
  H      8.779923   12.275534    6.321489
  H      9.558284   12.481285    7.904431
  H      7.103745   11.503380    9.612712
  H      7.564683    9.797244    9.652062
  H     10.773912   11.901753    4.372227
  H     12.511350   11.670218    4.639030
  H     11.398544   11.667464    6.015996
  H      7.695874    4.995093    5.569672
  H      8.822698    4.735174    4.234431
  H      7.089512    4.914383    3.905454
  H     12.820281    5.075696   10.105625
  H     11.433108    5.577448   11.088283
  H     11.267624    4.234362    9.953944
  H     12.832470    5.381294    7.658369
  H     11.183633    4.819241    7.331043
  H     11.654799    6.442382    6.865046
  H     13.134205    7.408884    9.231278
  H     11.759769    8.308791    8.562739
  H     11.799849    7.914553   10.286260
  Fe     6.962851    5.303839   11.981278
  C      8.560155    4.508908   12.147276
  C      7.005643    7.021306   11.473996
  C      5.418945    4.555406   12.451100
  C      7.114348    5.831622   13.665745
  O      7.205928    6.166606   14.761913
  O      9.591537    4.054591   12.386699
  O      4.442106    4.111798   12.885677
  O      7.024936    8.162728   11.314891
109
#Iron(0) Complex (1); Constitution M4
  C   16.53986485566279      6.02429498521744      6.81396216799565
  C   16.11425857498667      6.83181856794151      5.57848991718034
  C   16.40934139562184      8.31708331574902      5.81726649071467
  P   14.23225402307700      6.67745793499089      5.51413437654463
  P   13.36633228117034      7.81071695808177      3.85083669787674
  P   14.81383652877934      8.67387583596762      2.39747492363554
  C   14.20144225767909      7.91061003116768      0.77691359802919
  C   15.07279084139801      8.49783021540948     -0.34012909845487
  P   11.64541168644909      4.69285175857456      4.74036214857809
  C   10.99143009129448      4.19079964693783      3.03443041531145
  C   11.91478297514680      3.30636620302479      2.20402721461331
  P   13.86335492556624      4.71349453862554      4.50879045599970
  P   14.10322585519358      3.20240093296607      6.13662927775783
  C   15.05771228254134      1.83449682231905      5.23447309015734
  C   16.51481844711109      2.31105231405019      5.35200501213905
  P   11.88565080948869      2.92792768640264      6.11564676611554
  C   11.44799738761146      3.82806566762296      7.75229339515727
  C   12.23892728950481      5.13070471611030      7.91069433489562
  P   13.27455387830742      9.82726022388203      4.74207963359216
  C   11.42720560513023     10.03820063774668      5.07539592693636
  C   11.10224642007501      9.01377878899188      6.17231534137620
  P   13.62608570190727     10.52861222014243      2.66009783391616
  C   14.92462200372808     11.89435689523671      2.82038840210214
  C   16.09988135185750     11.55904780817458      3.73438869460701
  C   16.84631016113975      6.34073187567713      4.33219934972125
  C   10.77860917407026      5.52613060798050      2.31010292481502
  C   9.63492636607368      3.51222009000531      3.23658858826438
  C   9.95298347343095      4.15995954171601      7.74034639932352
  C   11.75993435983046      2.91996179351270      8.94121259385058
  C   14.72387054162940      1.61710881202249      3.76241419668925
  C   14.87815638235529      0.53406235045621      6.02180429343301
  C   10.53466669036522      9.79958105620043      3.86118125472687
  C   11.24367918968770     11.46823413175772      5.59834293728010
  C   14.17713478635683     13.12462993247390      3.34922577177072
  C   15.42378562911409     12.15569750185457      1.39333088605651
  C   12.72750976899333      8.17924997385881      0.47776463191580
  C   14.46507447677088      6.40588404350953      0.91290320008032
  H   17.61902928078856      6.13537747725055      6.96386510670799
  H   16.31762039770850      4.96087942387973      6.70055884065877
  H   16.02870904765392      6.38076286518892      7.71185121510189
  H   16.56898383425036      6.93298743448787      3.45893743023124
  H   16.62557223169935      5.29271871481107      4.11794287065143
  H   17.92720180079936      6.43819451048856      4.48277466509021
  H   15.82970531346162      8.71114639931595      6.65591079860279
  H   16.17590236705540      8.91021010812897      4.93198221242112
  H   17.47367007411200      8.44118904529031      6.04502708870551
  H   10.36399081486719      5.32751656564978      1.31647819310024
  H   11.71943599790690      6.06182307639432      2.18863256740885
  H   10.08765750413160      6.17302816881637      2.85523038429815
  H   8.98865016594366      4.08874376425425      3.90338125699268
  H   9.75050937856848      2.50853211556201      3.64259356314399
  H   9.13440245072622      3.43336571122254      2.26620281202599
  H   12.10301592200349      2.35423630468776      2.69311546815074
  H   12.87401269380004      3.79356219167914      2.02038578334153
  H   11.44372123590966      3.10303193052275      1.23633805779191
  H   9.74267019241604      4.82308757365260      8.58450407462452
  H   9.34255686005595      3.26693885365153      7.85854587625570
  H   9.65728531266535      4.68344689810865      6.82705676778108
  H   11.57611702555741      3.48802995594995      9.85838555097856
  H   12.80503685964579      2.59956111919769      8.94646890083978
  H   11.11404778291338      2.04333253356842      8.95553859831501
  H   12.04021286399204      5.83464148742224      7.10261703583387
  H   13.31428724634295      4.95421352304028      7.96070791926735
  H   11.92938230610555      5.60082704480662      8.84929155441486
  H   15.38707716174200      0.84509786452805      3.35780259683585
  H   14.86881019797908      2.52950928945838      3.18149513721088
  H   13.70018324530235      1.27930965984028      3.62615249466279
  H   13.87460161039466      0.13134743123929      5.88664490131428
  H   15.05796005760810      0.67837657044743      7.09025259328042
  H   15.59492777873094     -0.20651180336902      5.65293317644734
  H   17.16756276781030      1.57098913165725      4.87855363560258
  H   16.81989202250018      2.42501421320306      6.39461443760025
  H   16.66629362238370      3.26302537749010      4.83639430958815
  H   9.48461483775445      9.92465562430214      4.14825531050842
  H   10.66852746682835      8.78614772470783      3.47355104040404
  H   10.75884559125145     10.50471930166295      3.05824336996245
  H   11.48374576012407     12.20296181408609      4.82476312421201
  H   11.87984084864920     11.66076905021724      6.46640557766731
  H   10.20134048261320     11.62268880461593      5.89671003389308
  H   11.75910898258393      9.12643172179875      7.03911222921716
  H   11.20819513808681      7.99201240086571      5.79479607819704
  H   10.06739660297811      9.14744628028033      6.50461687269672
  H   13.83668444513624     12.96646598105561      4.37632852349159
  H   13.30816696558187     13.36287883378368      2.72987814048370
  H   14.84718570371344     13.99048842663377      3.34521548966682
  H   16.12206463888442     12.99906741248360      1.39632516580191
  H   14.59847466915725     12.39677668327204      0.71804436812575
  H   15.95344579604808     11.28439971769548      0.99781762649520
  H   16.79297739437682     12.40694927135356      3.76862512062824
  H   16.64572233507012     10.68694684800474      3.36690607097678
  H   15.75988679022603     11.35074231843165      4.75150127103010
  H   12.41882971022964      7.60198507541601     -0.40074683186451
  H   12.55724709893754      9.23820102133732      0.27437294694449
  H   12.08945074467070      7.89424448619775      1.31597465607909
  H   13.92070622209878      5.97898932951134      1.76025044712644
  H   15.52808731241164      6.19753749599823      1.05987149852911
  H   14.13336138098157      5.88940209254495      0.00657468242474
  H   16.13527681216784      8.32133651630380     -0.15322262072114
  H   14.91141867712730      9.57477909839616     -0.43863068040847
  H   14.80952538999494      8.03067895862744     -1.29492993352460
  Fe  10.82012907898905      0.86481566594214      5.96970820754975
  C   11.38865455725692      0.40102329706735      4.34335210793226
  C   11.78782295744636      0.29101212184858      7.36374686692253
  C   9.23602789453341      1.69116936470671      5.96346879361269
  O   8.16040508371276      2.10447613250318      5.89788362730328
  O   12.36657432231818     -0.19473399515381      8.23599529942164
  O   11.64827187785632     -0.02673546582996      3.30258552701299
  C   9.92529439245198     -0.66005724128579      6.09860997384587
  O   9.33965014311295     -1.64397611726517      6.19317209837267
107
#Cobalt(-1) Complex (2); Constitution M1
  C   7.27774982514025      9.49059425176386      9.80128751429362
  C   7.69442344993616     10.13719087456442      8.48061760452195
  C   8.00674762899274     11.62443165399523      8.68236594453854
  C   6.57359470357533      9.97084564095733      7.45660204538445
  P   9.34605058098068      9.35276770519694      7.97761988930828
  P   9.47665306642905      9.91888947465913      5.83399133229323
  C   11.15834885861048     10.76414841267348      5.65441928014975
  C   10.96447711680094     12.18234851065356      6.20815431789909
  P   9.87208790007583      7.78901730541952      5.39749349454218
  C   8.60947830536940      7.32681315576400      4.06958482463326
  C   8.59871191617557      5.79391815591113      4.03603565769809
  P   8.76465401847594      7.34027585299568      7.27550559646210
  P   9.85182697923660      5.91104733749696      8.58240330920181
  C   11.54307231693493      5.44104090157279      7.88362821018600
  C   11.42019171294870      4.78822871191234      6.50499740252226
  P   8.52799057197877      4.24277115399143      7.90898688572938
  P   6.74145451197801      4.63534810314999      9.16372151050299
  C   5.29573247501698      4.73565891045058      7.93723629194765
  C   5.14846239972473      6.21163440439573      7.55461545444515
  Co  9.73294973448733      6.57450128775305     10.71396233569186
  C   10.61208802084133      5.30212441394059     11.58086089860999
  O   11.14223869162484      4.53191967696451     12.25200848202458
  P   8.99469996642707      2.57713424030168      9.31046101036772
  C   9.33245760222760      1.08404806377049      8.18729684993953
  C   10.82685062028841      1.10471647911248      7.84439809473085
  P   6.80568812804589      2.45902385130586      9.61604688621631
  C   6.59611971973651      2.34031345144151     11.49223011921238
  C   6.91997709149651      0.88797312857571     11.86437487149725
  C   5.11964793786518      2.63319607407209     11.78177970288881
  C   7.48754676135324      3.29555163916869     12.28103564216780
  C   10.88558575567350      7.93100684898489     10.73646491819535
  O   11.64724725499532      8.78501693536750     10.86114660032953
  N   8.24843192902539      6.84301686718395     11.35700542151799
  O   7.27706770294651      7.04549642719418     11.96451546156457
  C   12.38623742183796      6.71215828362113      7.78577250114480
  C   12.20109657265683      4.47014492004917      8.87172268358954
  C   11.43749398455936     10.80821345362428      4.14733314314667
  C   12.31814022229305     10.07984845196245      6.37247764717393
  C   5.47296759496884      3.87020829375148      6.69136715853189
  C   4.05137859413170      4.28829643098638      8.71223306324766
  C   8.48904223637697      1.04888182336697      6.91355023339328
  C   9.02903251031426     -0.15314518225029      9.04144157828945
  C   9.15888231933796      7.89400064695852      2.75445937868546
  C   7.20023833757610      7.85915433885080      4.31896298161463
  H   8.06288028222436      9.56881552013254     10.55637803420120
  H   4.10269566627601      3.22770098160364      8.97220382746739
  H   3.16666674774891      4.44300313025232      8.08608091072540
  H   3.92033122788079      4.86705623659907      9.63050634364162
  H   4.45946349956079      1.98988030261561     11.19395343312321
  H   4.87380461141385      3.67518322779764     11.56135918468094
  H   4.91480978103383      2.45249941983023     12.84233586785469
  H   7.30594876228028      3.16755905814390     13.35411960577764
  H   7.27669594868712      4.33259797872877     12.01637792521848
  H   8.54292089559246      3.09953037092259     12.08427817201007
  H   8.68573156040567      1.91655291130817      6.27973101600555
  H   7.42326415130416      1.03336758871059      7.15477904337444
  H   8.72431015410971      0.14466416153155      6.34146619852528
  H   5.62395746603628      2.82227984211824      6.96333015178656
  H   6.33052965075598      4.19783740386345      6.10036758348830
  H   4.57721807757136      3.93801002318843      6.06411237763620
  H   9.30836044063104     -1.05205985217051      8.48206381876532
  H   7.96406375989414     -0.21912801114564      9.27879470630903
  H   9.59540057354777     -0.14628399966714      9.97673429855014
  H   11.08186527957657      0.20669820182982      7.27210613355161
  H   11.44184528312378      1.11970351571034      8.74772137621805
  H   11.08959509074253      1.97124536533250      7.23544192445319
  H   6.31943648650596      0.18097971244824     11.28576173432905
  H   6.70540410878541      0.72899157970394     12.92652415773753
  H   7.97627853096401      0.66377271378470     11.69535330831686
  H   6.05631417481464      6.58250094537736      7.07564487503270
  H   4.95595878016954      6.82943218752207      8.43552763943263
  H   4.31229562748956      6.33275721200829      6.85810173901188
  H   8.52007143989709      7.57537778177268      1.92445167526272
  H   10.17530118997259      7.54194708870332      2.55872968555731
  H   9.16754276490239      8.98740089566942      2.77205598468786
  H   10.62454337468973     11.29361420200727      3.60080538234666
  H   11.57097618610871      9.79914066692382      3.74652399495403
  H   12.35910816469014     11.36865691669053      3.95922195714812
  H   13.22880088028024     10.67515007867064      6.24262984338244
  H   12.50260581779848      9.08825512438523      5.95532400780438
  H   12.12142198271492      9.97934435292479      7.44216000779261
  H   6.35575010869080      8.91532494797932      7.28062030102511
  H   6.83454036491166     10.43391147076685      6.50318409065382
  H   5.66237523978722     10.44746150386687      7.83494763584572
  H   7.19275486161294      8.95004215139567      4.36989547192004
  H   6.79255891039237      7.46812942332043      5.25291420090486
  H   6.54059092626150      7.54606338015900      3.50252765574550
  H   7.11513250529772     12.13694754316129      9.05808952977504
  H   8.29359608640600     12.09776915578762      7.73916458088119
  H   8.81488211804714     11.77127489770794      9.40408154711902
  H   6.37917779563658      9.98594123261920     10.18392062974706
  H   7.04510179856269      8.43393190716481      9.65420431534573
  H   10.13561785067739     12.69682278665674      5.71492540228656
  H   11.87636095935244     12.76612831177399      6.04595834011512
  H   10.76764263461706     12.16008147324470      7.28355935935449
  H   8.29870529806490      5.37993990810103      5.00432465922279
  H   9.58283524038518      5.39231036766855      3.78220986126711
  H   7.88239513579497      5.44552849841511      3.28511505386611
  H   13.11824082371651      4.07910970171284      8.41979127260829
  H   12.46814553033476      4.97939834999693      9.79758870963249
  H   11.55495670999603      3.62593813025595      9.11938209574381
  H   12.41757195092615      4.49229760052160      6.16401993837129
  H   10.78892026083498      3.89860224096171      6.52407970588411
  H   11.00378474460411      5.48268776117875      5.77529592098206
  H   13.36978340822899      6.45508434071376      7.37882429874618
  H   11.92379103493596      7.43949174658120      7.12035233301363
  H   12.53119323227440      7.17301496887745      8.76324393375009
107
#Cobalt(-1) Complex (2); Constitution M2
  C   0.16322435938421      0.06254329665417     -0.55612592061338
  C   -0.16045708878213     -0.05067715906696      0.93825527625522
  C   1.12569200547472      0.03380346310886      1.75724540550375
  P   -1.11170790353488     -1.68075719710528      1.13197726702523
  P   -0.92691465700342     -2.18660673671334      3.28140361601716
  C   -2.72459707926083     -2.27526763186296      3.86409238761213
  C   -3.60076258599991     -3.23545729927268      3.06716569423514
  P   0.44960021073841     -3.21380010258298      0.79841828943750
  C   -0.18123138415492     -4.24831801338340     -0.65326103759491
  C   -1.60364236869486     -4.77303332018233     -0.47296780396683
  P   -0.41411355501592     -4.24601885556597      2.56362118051481
  P   1.46174511273922     -5.07250394582877      3.36641578031324
  C   2.21160459641523     -3.95465638716279      4.68951987505747
  C   3.44327310697217     -4.69275523070442      5.23315592945495
  P   0.58529749885519     -6.96815966606579      4.23017996614136
  Co  1.16197956045699     -8.41047880778806      2.53545993847185
  P   1.05535251412287     -7.11776539354832      6.41418421842912
  C   2.00403090649061     -8.71855119589473      6.76776329697606
  C   1.18113497653476     -9.99293897830621      6.59826382652914
  P   -1.48921710966231     -6.47077952469140      4.86349041809198
  C   -2.66207100470664     -7.62366769093845      3.91388081934855
  C   -2.27739700871420     -9.09959441011238      3.98145755523717
  P   -1.07753488649446     -7.62492576919345      6.72046341114051
  C   -1.65140033858890     -6.50715143940244      8.13710847999152
  C   -1.06627609479513     -5.09889153434434      8.13771257796889
  C   -2.68819723786516     -2.68987828870714      5.33925670585045
  C   -3.25877104608884     -0.84322359444552      3.73643101628973
  C   -1.12029047538669      1.07028665414959      1.35310102356583
  C   -0.11685782634046     -3.36986379628794     -1.90603439596886
  C   0.82265785128265     -5.40484963389550     -0.75852223320990
  C   -3.17786838740466     -6.43920275244918      8.01671010831097
  C   -1.26465299151311     -7.23208615960528      9.43341168074293
  C   3.24538745121782     -8.73728594051933      5.87044544260964
  C   2.43467877534811     -8.58124172880640      8.23713473967484
  C   -4.04364146544833     -7.41659099335060      4.54743672819857
  C   -2.68101376451003     -7.15072720020766      2.45883721522906
  C   2.66851395333286     -2.71164645497721      3.91323165008977
  C   1.26812244817671     -3.56071743467998      5.81916993578359
  C   2.86626651810970     -7.88797750554962      2.39715276321940
  O   3.96957694734657     -7.60840547779873      2.24243445473867
  C   1.28787691683116    -10.07781562787046      3.13924521483026
  O   1.39278865881352    -11.19943403340624      3.37306290502989
  N   0.26920515006634     -8.37596476680459      1.16135949731596
  O   -0.27118190934402     -8.51719757937211      0.13973907640564
  H   0.64589918847873      1.02539860789575     -0.75378586558484
  H   0.85166401354718     -0.72688229580067     -0.86907264038265
  H   -0.73955642480602     -0.00067747423095     -1.16956601216519
  H   -0.65215120404776      2.04086564613884      1.15754560526440
  H   -2.05788654856584      1.02327637946615      0.79282323178773
  H   -1.35294868809912      1.01738062167695      2.41944718830803
  H   1.61866677434687      0.99380227026367      1.56755851565474
  H   0.91559437367484     -0.03799562748615      2.82665945669605
  H   1.81807327685140     -0.76631053175686      1.48632539544055
  H   -0.39293543409191     -3.96773070460681     -2.78109739980852
  H   -0.81858020984373     -2.53447985962788     -1.83510153608862
  H   0.88709742235211     -2.96860358741558     -2.06796771718772
  H   0.51453877394421     -6.10148905441273     -1.54432255232158
  H   1.82167984355410     -5.03145355712865     -0.99764890864813
  H   0.88702706230780     -5.95915610951804      0.18131642472268
  H   -1.90028539632519     -5.34202224796668     -1.36084820753050
  H   -1.68013685626373     -5.42975966880012      0.39432649053575
  H   -2.30935607511377     -3.94849942093852     -0.34112861996814
  H   -4.26275402189684     -0.79425422098373      4.17083469421239
  H   -2.62496684195494     -0.12748095598481      4.26747941805817
  H   -3.32779053140928     -0.53911767906417      2.68883015416730
  H   -3.69901924319599     -2.64300707737406      5.75847467798314
  H   -2.32289415572142     -3.71439427174935      5.44122232857374
  H   -2.04589065890981     -2.02780203707557      5.92577595499799
  H   -4.63382902008641     -3.17847781853032      3.42765513533534
  H   -3.59211379971488     -2.98975466965025      2.00227971831332
  H   -3.25117427742090     -4.26178334816861      3.18937576310281
  H   3.21898532387665     -2.05390133898080      4.59453918829136
  H   3.32719548409524     -2.97553067429491      3.08229038856160
  H   1.81565957877132     -2.15743440435120      3.52017716267253
  H   1.79398064960925     -2.90490816618611      6.52298630747230
  H   0.40260639390863     -3.01787338112058      5.43654554345672
  H   0.92612888638049     -4.43804416375808      6.36421766865598
  H   4.02112639450761     -4.00802688387174      5.86279447470501
  H   3.15202495093802     -5.54636188307125      5.84787681843489
  H   4.08852066476314     -5.04429240115073      4.42379007145192
  H   1.82770669156384    -10.86516910740752      6.74350119682062
  H   0.37478085139600    -10.03740663796750      7.33240021486947
  H   0.73112116529797    -10.05702964130091      5.60885165490948
  H   3.88607585757978     -9.57694116993120      6.15713449498462
  H   2.97047789510195     -8.86136753142878      4.82301537132109
  H   3.82832375561659     -7.81828197592338      5.96928704935405
  H   3.01300605562532     -9.46506479812320      8.52551865502747
  H   3.05668206471304     -7.69659312558868      8.39221455301406
  H   1.57002592463998     -8.51800676364307      8.90267064098044
  H   -3.33107614695799     -7.80868343807802      1.87354780680158
  H   -3.05419592622791     -6.12993998905575      2.37117354564628
  H   -1.68274033486117     -7.18104224793782      2.02502044050292
  H   -4.78517610885338     -7.98852441840472      3.98045877534210
  H   -4.06532609488103     -7.77323930120028      5.57989106247316
  H   -4.34039903941305     -6.36451026420886      4.53295241741951
  H   -3.00571600054108     -9.68721004891339      3.41242360934086
  H   -1.29044054615534     -9.26837940704875      3.54674582019232
  H   -2.27033058492355     -9.46127452433856      5.01118350913253
  H   -3.58670449966493     -5.89679085168056      8.87505155392905
  H   -3.47827233344648     -5.90735536141437      7.10999711622153
  H   -3.62564897212583     -7.43640575994251      8.00001440378582
  H   -1.51717924148904     -4.51531885204948      8.94790118830973
  H   0.01387439194799     -5.11982933602029      8.29479389345628
  H   -1.26937369439724     -4.58635196693099      7.19641439642475
  H   -1.66466815370974     -6.68168028745062     10.29124563796963
  H   -1.66459529665638     -8.24888812053932      9.46134484139765
  H   -0.17874169701841     -7.28428923931845      9.54797085691834
107
#Cobalt(-1) Complex (2); Constitution M3
  C   8.32949566988157      5.91389553737008      9.48855943395444
  C   9.81566376283511      6.08894814445547      9.18106083635864
  C   10.11192636264137      5.86513954556992      7.69085314550827
  P   10.96165200643383      4.89668391651867     10.12627423684676
  P   9.66061253678098      3.08381635548887     10.22369201527579
  P   9.83058133940771      2.31741738710109      8.12191694350156
  P   10.35317761072056      0.34706293114358      8.97728872200585
  C   11.80831042373329     -0.27344296219399      7.93938921147051
  C   12.95916605967361      0.71085186247254      7.76026841329052
  P   10.93270088100121      5.29979315842588     12.29305696113331
  P   9.17950558949995      6.48644786162546     12.98617442092871
  C   8.44553660953094      5.38869705333368     14.33918871896348
  C   9.47714241172210      4.74870857164297     15.26530359209218
  C   10.23170602076964      7.51267941076002      9.54487879431136
  P   12.07965260497092      7.20154290538607     12.42782332094915
  C   13.66441411532059      6.70850051970764     13.32635638935101
  C   13.43260815044678      5.97964548098925     14.64750666073098
  P   10.65775054607539      7.74491803948515     14.04246817239770
  C   10.14479990179214      9.52786576997790     13.66924726462508
  C   9.70745032515478      9.79905300506783     12.23317118133211
  C   11.36325099410053     10.39467829416748     14.00561650731263
  C   8.99276023160050      9.82242158081915     14.63759193519178
  P   11.04967686282506      1.43557236112934     10.79375714824681
  Co  13.18059362242039      1.93795544968307     11.23442889399203
  C   10.09707222953382      0.50005258355404     12.13798294610097
  C   10.69897801839950     -0.90625877678883     12.21949841054034
  C   10.28103180299049      1.23884238809744     13.46495396532440
  C   8.60442057395990      0.39835741334649     11.81587592164044
  C   7.64139850760479      4.31755173261921     13.59257143956014
  C   7.50836102377682      6.28845147827321     15.15285952676799
  C   8.03702178643538      2.04590877396761      7.54021374546034
  C   8.08495148404882      0.90307050659039      6.52029911188426
  C   7.58017507072528      3.32254367404013      6.82197004136573
  C   7.06925417671982      1.68072055937535      8.66230347466884
  C   11.21875072363568     -0.61110109490210      6.56297775175536
  C   12.28782397243162     -1.56106224495592      8.61955929604970
  C   14.44480088597839      8.00554436891951     13.57308598138099
  C   14.41827926827399      5.81833862298911     12.33222611661126
  N   13.79488671610812      2.96523248330600     10.11184387458409
  O   14.28602462044856      3.64390339488581      9.30904354703181
  C   13.20009890117032      2.41762565908277     12.95010388159465
  O   13.35717254523914      2.69896167172350     14.05410384711720
  C   13.96038376271672      0.35165013497999     11.38977267624739
  O   14.53097934973863     -0.64203473957205     11.50801664439217
  H   14.60524671370127      6.34349697097505     11.39176844265061
  H   10.58926470877380     -1.43970445153813     11.27101152949797
  H   10.16768996344709     -1.47741065495624     12.98673750774831
  H   11.75618240848494     -0.87734906373280     12.48978474638222
  H   11.48121626283098     -2.29561823277903      8.68584897957556
  H   12.66243963348937     -1.36721971299048      9.62617117097548
  H   13.10367957333226     -1.99928094856121      8.03595522474240
  H   13.68182110331549      0.29353975759600      7.05059660575631
  H   13.47022390479606      0.89485404994028      8.70287806027597
  H   12.60334924827680      1.66563035195814      7.36547069692152
  H   7.00746513189743      2.46941919868451      9.41519180985772
  H   7.38116510164650      0.75857667930491      9.15619570178618
  H   6.06874467574607      1.52278616189732      8.24452151014743
  H   8.43506857364019     -0.14164140056929     10.88307192714605
  H   8.14176393712162      1.38386491634288     11.73807108707400
  H   8.11009503229619     -0.15052320614022     12.62322553561499
  H   7.08410730998437      0.76190375693247      6.09957590772158
  H   8.38901890082477     -0.03556270576717      6.98946982663217
  H   8.76875266498018      1.12412201062211      5.69732213043901
  H   6.59162700980911      3.15180647229206      6.38279326296348
  H   8.26772569074791      3.59274736477937      6.01679060188068
  H   7.49981289366284      4.16969761044905      7.50249037580614
  H   10.37535281097235     -1.30215968069020      6.63570469130651
  H   11.99662479876945     -1.08409872337146      5.95538560991660
  H   10.88966004459592      0.29103450394763      6.04237258758296
  H   10.07725548386841      2.30779535571164     13.36282287628334
  H   11.29067163083718      1.11566581307144     13.85168838311908
  H   9.58368434816153      0.83116826780269     14.20258945962332
  H   6.96561964108455      5.68254885329328     15.88617686600869
  H   6.77665253364126      6.79003704548592     14.51327910088817
  H   8.07492027071163      7.04868649173244     15.69737788132024
  H   9.28503257934824      9.63225190519215     15.67388033442583
  H   8.12043301976391      9.20500366870415     14.40650768872919
  H   8.69458106550527     10.87244192880629     14.54970177437822
  H   9.39312863740660     10.84458769884347     12.13621702878674
  H   8.86635933908211      9.16313181645071     11.94851235506320
  H   10.52991875171104      9.62514937934064     11.53673603870233
  H   12.79891120838796      5.10292974139445     14.50951959596151
  H   12.95291054954099      6.63806318374531     15.37446294760947
  H   14.39150963526669      5.64679570860129     15.05992073897301
  H   10.05638106015416      5.51226784890101     15.78995271574146
  H   10.17324681867058      4.11651950526546     14.71049021172069
  H   8.96561860764278      4.12804915376044     16.00946576949196
  H   15.41390092025457      7.76704853501526     14.02394862890637
  H   13.90885343959189      8.66384768537494     14.26207490053483
  H   14.62446302657687      8.54952391908306     12.64177960205173
  H   15.38111446483513      5.51684124779585     12.75713851303168
  H   13.85010306437137      4.91343231898282     12.10615545478183
  H   11.70734621740373     10.22917064611107     15.03028923658758
  H   11.10140629829733     11.45224773357402     13.89611957877705
  H   12.19115242972116     10.18284596614772     13.32327085312750
  H   8.28458752840473      3.72445490843966     12.93526137034133
  H   6.85880008148442      4.76973027399607     12.97774086465816
  H   7.17007386543642      3.63696974556531     14.30930586927152
  H   9.48572686608133      6.54071911094098      7.09803046293411
  H   11.15965729055678      6.08102307682066      7.46791893512621
  H   9.90677138743390      4.84249715504686      7.37271885646971
  H   7.74555879980614      6.58417583478200      8.84778309579450
  H   7.98262443120798      4.89400974338174      9.31338687018990
  H   8.11943251215662      6.16195063204633     10.53020941385565
  H   9.68480052585312      8.21523224911048      8.90623753881451
  H   9.98372040590227      7.73474607162712     10.58127533111240
  H   11.30212910742166      7.67594598577090      9.40245520655645
107
#Cobalt(-1) Complex (2); Constitution M4
  C   16.74754151072212      6.01539903530692      6.60389894504844
  C   16.26226148320213      6.83941491654012      5.40184993218743
  C   16.95597360817556      6.37614949687933      4.12322200257071
  C   16.54612231268909      8.32345115307975      5.65902872014684
  P   14.38168735746447      6.65351692560990      5.39437726255683
  P   14.00342796723498      4.70393740973514      4.37646304787355
  P   14.16516866689230      3.33294621131541      6.12993670130800
  P   11.95491907086344      3.04521440518520      6.06351866574837
  Co  10.86675417032234      1.05552432808236      5.88076528891924
  P   13.44468297060139      7.80896190290626      3.78454251593630
  P   13.31351765243775      9.78963293661726      4.74725002809484
  P   13.59713678617525     10.57051394025161      2.68325391087730
  C   14.84800673229312     11.97648910654629      2.87849635009680
  C   15.29956879940699     12.32773001083118      1.45509352385267
  P   14.85254352502909      8.77124870395456      2.35608193871540
  C   14.27729936366701      8.03334620386268      0.71194283676977
  C   14.67059291057202      6.55137020523406      0.77753320105931
  C   15.07769015312455      8.73779951640464     -0.38983829355851
  C   12.78130184933193      8.18728042551874      0.44709532149222
  P   11.80275312802825      4.80839438542395      4.69295820253477
  C   10.99727024672393      4.22601087660759      3.09176335100658
  C   9.54585614351316      3.90022097717307      3.46550920053952
  C   11.66421597212342      3.02242681701639      2.43662116863664
  C   11.03850923147163      5.42200732866161      2.13839011500074
  C   15.04600415181319      1.84870382312388      5.35634133383016
  C   14.86233766421135      0.66142306952823      6.30404207841423
  C   16.52255361917747      2.27021915762235      5.33260464081752
  C   14.60462769111896      1.49158342427269      3.94007234706957
  C   11.36455628984531      3.90558405349629      7.65825153290571
  C   11.46613570546322      2.93485094229164      8.83565607852203
  C   12.17759897683411      5.16416613404049      7.96957851656626
  C   9.89978706462555      4.29289385335921      7.42617608182336
  C   11.47225555324106      9.93333079319193      5.14372544718383
  C   11.26185585012438     11.33678272277108      5.72502734116688
  C   11.21428554578460      8.86043294421497      6.21184860887205
  C   10.55023411587103      9.71140410347650      3.94910140433635
  C   16.05875792392808     11.64156743875448      3.74543108057742
  C   14.07092273273592     13.14775808062610      3.49130929243242
  C   11.48772006057191      0.11369433378375      4.50293639014276
  O   11.77902629115109     -0.60431982355780      3.65214574572011
  C   11.56846127082274      0.18147946868523      7.26391267025076
  O   11.94377321633462     -0.43775292475637      8.15704777300724
  N   9.23912842755229      1.23089462020713      5.89861123177505
  O   8.07517684656152      1.25119593351796      5.90516602864502
  H   17.82899543951577      6.14661025249101      6.71732063135759
  H   16.54422263363307      4.95073972171496      6.47326274197008
  H   16.26122697073716      6.33951485397584      7.52725821637998
  H   16.62885641603886      6.96550315348338      3.26549559592635
  H   16.75425511694061      5.32300007720351      3.91339979823662
  H   18.03922938380614      6.50222664258538      4.23005920984474
  H   15.99434647886495      8.69071079785069      6.52818112499609
  H   16.26947601385811      8.93131417145665      4.79667830780265
  H   17.61677288973183      8.45890707771539      5.84758487447973
  H   10.48644931704067      5.17479628777293      1.22566820753725
  H   12.06509411947719      5.66115886423865      1.85950481407450
  H   10.59247597296623      6.31231548454056      2.58725485884105
  H   9.04085521526382      4.76758574652087      3.89809269802689
  H   9.50127187712691      3.07658021284557      4.17937098481815
  H   9.00185797695443      3.59694815801804      2.56523302146171
  H   11.63158464774846      2.15794979995084      3.09845281296334
  H   12.70586445624032      3.23575304624126      2.18699025173566
  H   11.13448510671908      2.76507781708246      1.51297742249741
  H   9.51665444266909      4.77780634594020      8.32918346132246
  H   9.27959561097266      3.42040206072387      7.21909733447731
  H   9.80231753125478      5.00104188089703      6.59900696208618
  H   11.20363975217679      3.46958323852574      9.75383344730286
  H   12.48016604679891      2.54199320469261      8.95135468573171
  H   10.77460584361672      2.09990349000636      8.72251346600405
  H   12.16910605980949      5.87107044975192      7.13813610576901
  H   13.21557985250618      4.92289720390430      8.20452874555069
  H   11.73295953468383      5.65884415281881      8.83937311346952
  H   15.12944912443975      0.58957761090778      3.60752166239157
  H   14.83626544661491      2.29918642454067      3.24295672835260
  H   13.53571514255528      1.29892066775815      3.89210774131967
  H   13.83611764205831      0.29735344830166      6.27478064701956
  H   15.10980773793474      0.92768520675370      7.33510184231878
  H   15.52012693445036     -0.15640820447714      5.99323185202427
  H   17.11751300809206      1.45999000089391      4.89893059094988
  H   16.89982936869239      2.47660578835920      6.33673386206189
  H   16.67174667335329      3.15816406385219      4.71156559182411
  H   9.50637835092712      9.79813914267493      4.27096557663847
  H   10.69987672068516      8.71558994652750      3.52354688613602
  H   10.73151078129106     10.44879814813384      3.16441128191106
  H   11.45453431473903     12.10682155450937      4.97305642247871
  H   11.91920541340844     11.51709440584921      6.57987272464205
  H   10.22536065585665     11.44686782522616      6.06106037623444
  H   11.89555071980087      8.96272725704550      7.06098621334028
  H   11.33802463799733      7.85653020123470      5.79434039637348
  H   10.18741298271995      8.94994102740065      6.58194417545851
  H   13.76227493435449     12.91990622706958      4.51541075264350
  H   13.17865077753077     13.38761580121973      2.90665828963483
  H   14.70951557814575     14.03650419202419      3.52155736126456
  H   15.96793196670133     13.19458166057106      1.48313563651904
  H   14.44849473649806     12.57175897484107      0.81375276850116
  H   15.84832814272504     11.49684734037456      1.00293623654576
  H   16.71659626645169     12.51532677628299      3.81109260173633
  H   16.63058053339578     10.81471232758149      3.31803336898315
  H   15.75283456160358     11.36354096435019      4.75671707673231
  H   12.50992393749831      7.64301463836142     -0.46430656244664
  H   12.51501250508505      9.23800784189742      0.31553154210995
  H   12.18816914409349      7.79049661603007      1.27252431910945
  H   14.19750511713872      6.04516826456347      1.62470484756584
  H   15.75242862705255      6.43068549179360      0.87640546258761
  H   14.35026592179110      6.04418676039198     -0.13818967215054
  H   16.15410758311618      8.64405121150046     -0.22373242917854
  H   14.82501746309962      9.80030689098438     -0.44092793810478
  H   14.83934623111520      8.28940094432789     -1.36007068966449
104
#Copper(I) Complex (3); Transition State Inversion
  C   -0.72399451296103     17.82474194075353     12.78775841607749
  C   0.17998550640203     16.88691736318297     11.98040864137091
  C   1.52206543084576     17.56527430944754     11.69404198201314
  P   -1.28473757180491     14.38550814180401     13.58020581600389
  P   -1.07489829100360     12.20386407261166     13.26047664681321
  C   -2.14979928782366     11.77442594474655     11.78334926709931
  C   -1.26377374925385     11.96137392134383     10.54412672710643
  P   2.54968702824872     14.89525970783878     13.33701239854222
  P   2.85646247214229     12.74004355186580     12.94198556476716
  C   3.74369410783206     12.67687263297513     11.28702856917494
  C   4.41338159481525     11.30478763821240     11.16177019162381
  P   2.81316292261127     14.25518187772444     15.44141447829701
  C   3.70189579346623     15.67335081585690     16.29640076627383
  C   4.46921406883942     15.07541814395442     17.48067961380131
  Cu  0.96725058473846     13.55256542976466     16.52252268054811
  P   -1.11383677221201     13.79563104772829     15.70783540595834
  C   -2.18543863602192     15.03682984029772     16.62187426399695
  C   -3.53080893787352     15.26955841854651     15.93774325948398
  Br  1.25692851569923     13.06708252076979     18.83494610146165
  P   4.35375564392475     12.91680558530611     14.56593532345597
  C   4.32467925876831     11.28369227269906     15.51644611271450
  C   5.17979953156111     11.50640238977325     16.77005151022403
  Cu  1.03321929991458     11.43492040748858     13.08997065349918
  Br  1.32799325816586      9.16476659164491     12.43484585487804
  P   -2.34882698938556     12.06653118389779     15.07612026361736
  C   -1.74178054493468     10.61192780135027     16.12089615730620
  C   -0.26008924495558     10.32285561005772     15.96424991639313
  C   -0.50903128437242     16.49259802554579     10.66817399312302
  C   2.59469350523193     16.60946165772828     16.80005376792257
  C   4.65625963594071     16.41479842826530     15.36341051563632
  C   2.93942040304596     10.80492485625780     15.90818871078894
  C   4.98392348126495     10.25525543256820     14.58921393042749
  C   2.63088585341269     12.81292976771631     10.23797243312446
  C   4.77521362835817     13.79200311205492     11.13081287615172
  C   -1.34715043803942     16.32375141151640     16.63736961241888
  C   -2.39191241367568     14.52997860847800     18.05298450500351
  C   -2.03954067078029     10.98870048897630     17.57771803573221
  C   -2.57853920800827      9.39503479319411     15.70692228087562
  C   -2.52415442187995     10.29629643040628     11.94346183283366
  C   -3.40313332574342     12.64214027855784     11.68792328444670
  H   -0.94193558457499     18.71675814534000     12.19109875216770
  H   -0.24047681283417     18.13582803917360     13.71553507599801
  H   -1.67342344948764     17.34304154721644     13.03316799847263
  H   -1.45109506469213     15.97294772648326     10.85895202269215
  H   0.12989533007929     15.84176489284329     10.06861479816130
  H   -0.73110695740359     17.39624403371708     10.09062784535989
  H   2.18845963455504     16.91893030390680     11.11967095594839
  H   2.02991722481106     17.85643849265078     12.61566501823899
  H   1.33132174155364     18.46901067694432     11.10703774256877
  H   3.04790326646425     17.46181134879232     17.31546389038039
  H   1.94126917578899     16.08991009882105     17.50616274453325
  H   1.98667171744158     16.99203692126813     15.97544629978396
  H   4.11895880434707     16.91500956623907     14.55505167499640
  H   5.38885687301423     15.73515010926999     14.92094304718998
  H   5.19537530267378     17.17487261383395     15.93782593197253
  H   5.29755697471705     14.45302741796398     17.13476553125312
  H   3.81401062666048     14.47639685258073     18.11833975133536
  H   4.88727162780841     15.88948506274629     18.08117422215698
  H   2.31104941530183     10.65723623839828     15.02536973843345
  H   2.45266194633170     11.50747372388818     16.58880137156153
  H   3.01446187798617      9.84098390774121     16.42195638958518
  H   5.13251543112013      9.32410180687431     15.14422553661354
  H   5.95759622711698     10.59545127327906     14.22655303789338
  H   4.34080298159420     10.03604272650776     13.73416808175645
  H   4.68273447401539     12.18332609183163     17.46725083663132
  H   6.16436061006864     11.91256923370777     16.52363042805058
  H   5.32136783357069     10.54689205273684     17.27673644105369
  H   2.10179074590456     13.76508292546757     10.33495889867862
  H   1.90441206810242     12.00218264834318     10.33362755108482
  H   3.07215833158085     12.76239787379915      9.23787555669387
  H   5.52673993157432     13.75253376884676     11.92295479764825
  H   4.30655059184185     14.77839064097165     11.15002661623923
  H   5.28386850423915     13.67487547130976     10.16880504690098
  H   4.81203371493440     11.19699839905606     10.14798823334846
  H   3.70061150492080     10.49639191588634     11.34150169067316
  H   5.24497717101961     11.20723624480256     11.86250603963686
  H   -1.90475073176022     17.11288648323187     17.15034310235964
  H   -1.11742109803446     16.66800005538909     15.62556951235303
  H   -0.40588130784664     16.16771755336612     17.16922058157486
  H   -2.87587566877602     15.31684203184790     18.63977315578394
  H   -1.44111695155583     14.27631495630202     18.52806678948836
  H   -3.03864588714304     13.65084323320854     18.07159714693184
  H   -4.10881833034899     14.34481570631843     15.87617996027997
  H   -3.40760469371816     15.66550902326864     14.92726537694170
  H   -4.10539300833981     15.99584888546436     16.52094565322602
  H   -1.82204829274474     10.12561313664305     18.21426120690100
  H   -3.08775642914976     11.26294396455830     17.72310910122587
  H   -1.40093038456910     11.81164674524493     17.90751294413983
  H   -2.32156662002695      8.55146980919644     16.35472005541565
  H   -2.37169691615817      9.09979915989161     14.67632602060300
  H   -3.64892123845109      9.59071028790909     15.80845413110982
  H   0.32768202986336     11.21719678335951     16.18994220457047
  H   -0.01269853656990      9.98160343754120     14.95599358600635
  H   0.04437617642290      9.54403701255335     16.67043428087535
  H   -3.04125116167371      9.95863645300357     11.03998759241044
  H   -3.20037751460888     10.15304624669302     12.78990795948586
  H   -1.63588354635276      9.67503645493558     12.08493329690287
  H   -4.02255108024871     12.28489307504788     10.85935558067331
  H   -3.15070558656911     13.68778304629864     11.49822570817304
  H   -3.99550333644945     12.59142505657385     12.60477722091712
  H   -0.38003838620807     11.32030651387879     10.59865394838855
  H   -0.93727525602789     12.99923052431175     10.43675755693232
  H   -1.83244564347729     11.68578887448350      9.65058821101528
  P   0.51187138387645     15.33201724333154     12.98792015863405
104
#Rhodium(I) Complex (4); Configuration B1
  Rh  15.49784273465198      6.55377463014037      7.36624014568189
  Cl  15.55824740672863      7.46193175574887      5.11323664572750
  P   14.81533568072749      4.38082407721866      6.74950016704073
  P   12.68205383454498      3.84650023152630      6.57372269038308
  P   12.69025801760924      3.66832175669851      8.78326602181854
  P   14.90829433645900      3.39442356322458      8.74348780938642
  P   15.61089353643631      5.43791352084839      9.29727234906474
  P   17.72545123889913      4.83741748113880      9.36793444505481
  P   18.33464497174831      4.27901344672105     11.42962061882855
  P   20.12290927960449      5.51998775443972     11.01073846361744
  P   18.84780034007805      6.72678099259748      9.64236410629491
  O   16.05952683737985      9.23964309101342      8.61949778401522
  C   15.73264652647510      3.40079852810308      5.45704634875509
  C   17.22010606994967      3.71975220055343      5.63519362341840
  H   17.57893429988620      3.40094964956281      6.61725218857388
  H   17.40473739636068      4.79196309903988      5.53652187574253
  H   17.79587436688140      3.19203379443280      4.86840030505372
  C   15.22513251081960      3.90141566149801      4.09915543055291
  H   15.38101405223991      4.97678046685255      3.99186024250611
  H   14.16063929630453      3.68484430867451      3.97287429830359
  H   15.77145910499638      3.38413317919827      3.30424694489669
  C   15.46988027510291      1.90502846279489      5.61551558705418
  H   16.02219630785566      1.35960272234071      4.84373592649708
  H   14.40760702942240      1.67774289393237      5.50193948869339
  H   15.80111993260887      1.54370211723337      6.59270182419221
  C   11.72708717062322      5.43334013215337      6.21937818081883
  C   12.12222993763122      5.86654992245893      4.80374837317669
  H   11.96713701369919      5.06174390036846      4.08019097052684
  H   13.16773169970120      6.18201938385682      4.76675592394725
  H   11.50313798502915      6.71896117540108      4.50474106766601
  C   10.24804914023322      5.02091584640358      6.26143723427565
  H   9.62842206408110      5.89048278299469      6.01966331400521
  H   9.96135466827407      4.67283343054247      7.25792697774837
  H   10.02893587229804      4.23014970394364      5.53941705747459
  C   11.97233553254648      6.56502311304152      7.21172458677223
  H   13.04018532496978      6.81128103698644      7.28292761521048
  H   11.61624531724388      6.29995757030497      8.20890981901452
  H   11.43412205857985      7.46004476601434      6.88092179785825
  C   12.10989440752315      1.89299740899890      9.06439866196155
  C   12.78799684232896      0.85135917139270      8.17818898170512
  H   12.39397390602397     -0.14244070656251      8.41717355597560
  H   13.86931016360607      0.83339703122241      8.33919211379028
  H   12.59869537514872      1.04817318145871      7.12077581328588
  C   10.60089564949815      1.91540112277926      8.79317700824745
  H   10.39308241589468      2.15025637080156      7.74522144816360
  H   10.09181327805522      2.65137091929865      9.42125636966208
  H   10.17799175356219      0.92864975355036      9.00740406743125
  C   12.38763571630387      1.59509495882491     10.54228937630755
  H   12.00382834066356      0.60083999346159     10.79211425881880
  H   11.90143989238232      2.32491556617371     11.19507528736441
  H   13.46169299266708      1.60347849592603     10.75158826923490
  C   14.85799779441278      6.00108090734279     10.92259490076098
  C   13.54456819753588      6.73100079502814     10.62315751050515
  H   12.81475325858871      6.07114083393493     10.15391964101882
  H   13.70960849281492      7.58977467353607      9.97026430832472
  H   13.12862290472318      7.09073200441098     11.57012476927414
  C   14.61450883384640      4.78451981978184     11.81795661862279
  H   14.20738432173000      5.12456211561338     12.77568760521218
  H   15.54037233628726      4.24025347521974     12.01417659219339
  H   13.88932021691264      4.10037142405837     11.37129028493416
  C   15.84008006552857      6.96521673834127     11.58768555179986
  H   15.38482818537228      7.34629314908601     12.50764846576576
  H   16.07640488882808      7.81636635673471     10.94781464188501
  H   16.76738684112395      6.45923972837332     11.85263371210838
  C   18.92726924340878      2.50001898480518     11.18810884851100
  C   19.75429245046604      2.27003982697252      9.92539623658086
  H   20.64307742259540      2.90554980875327      9.91200297665945
  H   19.17044942267366      2.47731698087847      9.02549197478434
  H   20.07886874946128      1.22432107766344      9.88810317751913
  C   17.65086908676060      1.65110428303389     11.14852798517861
  H   17.02227981924770      1.92269385773289     10.29473553345433
  H   17.06167632655817      1.77571890161261     12.06108252858846
  H   17.91483368919000      0.59293026046106     11.05040823686549
  C   19.75971262435049      2.16222581219301     12.42983477801285
  H   20.05235637766364      1.10751848158145     12.39778396855524
  H   19.19457171533665      2.33267847050365     13.35042071615538
  H   20.67176910311408      2.76410168663867     12.46681054096630
  C   20.34722084885168      6.58517968359420     12.55895736024339
  C   19.07036903554927      7.21298165404894     13.10698033414245
  H   18.34932185083169      6.44699299017716     13.40044134637583
  H   18.60437792864876      7.86896036704453     12.36860842571535
  H   19.30958107856362      7.81175587518482     13.99323261345145
  C   20.96453208257778      5.65552327895706     13.61069044865221
  H   21.20762571535517      6.23237767419696     14.50925818073344
  H   21.88273265674415      5.18849237835806     13.24446731928037
  H   20.26459673322580      4.86578645913256     13.89720749147073
  C   21.34256123547697      7.68620515642922     12.17570888040534
  H   21.59413733535996      8.27231100134897     13.06594029561645
  H   20.91179773096754      8.36663246325735     11.43658633203043
  H   22.26738638585875      7.27022789174133     11.76719241742283
  C   19.92623361707006      6.84879825225451      8.08948681785061
  C   20.45418379137584      5.50915698985047      7.58351464160500
  H   19.63748151099628      4.84540891991408      7.29196524982334
  H   21.05385618721873      5.00637226420173      8.34640517456925
  H   21.08666754861728      5.67770868857062      6.70486562102909
  C   21.09703640188222      7.76021670395885      8.47574326778280
  H   21.70450934838801      7.96249347151369      7.58750208123691
  H   21.73883223909206      7.28450046987806      9.22213310836788
  H   20.74821194947169      8.71702384120968      8.87450593062250
  C   19.07184484419302      7.52104890413380      7.01144550738343
  H   19.66833623932701      7.65226441647061      6.10208384386563
  H   18.72196720649958      8.50434377011130      7.33548463541622
  H   18.19419657998009      6.91741226657631      6.76073043777861
  C   15.87833964700424      8.21025929626329      8.13990267129341
104
#Rhodium(I) Complex (4); Configuration B2
  C   15.21634812617074      6.46511364593991      7.41934275710308
  C   15.16466749809858      7.23677923377112      6.10148903889942
  C   14.78976174871909      6.29875508818780      4.95304493525598
  P   13.88405472798268      8.59682737714361      6.26135461234752
  P   11.83280134846765      7.77810706509944      5.92862979305148
  P   11.52203664806689      8.90095464350339      7.82854007170124
  C   9.88181262246223      9.79323010999002      7.88851286546104
  C   9.51313004151979      9.95777528453382      9.36466964579093
  Rh  13.62012375274591      9.87309592041245      8.08574793940422
  Cl  12.95916848181660     11.36559453798767      9.86842166625821
  C   15.44137984290081     10.24379401425984      8.34599813736094
  P   13.83219207466579      9.50869724526499      4.24026977504769
  C   14.28014725838654     11.33497538671627      4.38854810854959
  C   13.45070222568119     12.12028668570215      5.39912429718417
  P   11.62746759290920      9.41453419817912      4.41330114434591
  C   11.12674317099666      8.43631383809901      2.87442601894842
  C   9.64805416107031      8.08581351122107      3.07561860876338
  P   11.78010775953566      7.08507464864387      9.03229424771226
  P   12.03974433369442      7.73897165229274     11.13317091808509
  C   13.75861566492689      7.07816820741160     11.59028329203133
  C   14.77049755163848      8.10845961389978     11.08419428384793
  P   9.80149640537397      6.27187884726522      9.61740785865548
  C   9.85328144384893      4.54994012086815      8.83983559962300
  C   8.71692829527628      3.76344841565949      9.50271565446617
  P   10.72912912711485      6.00950575178892     11.61419717441238
  C   9.47142104765654      6.73030934761640     12.82928163785188
  C   10.23553891940337      6.93398638056513     14.14259903035454
  C   16.51180988077285      7.90672305596933      5.81183412402058
  C   15.76854022310915     11.38845116963223      4.75096678167811
  C   14.06621636294538     11.91071934292077      2.98061243164987
  C   11.93976725696038      7.17027512816293      2.61726923649233
  C   11.29528499686349      9.41028158807058      1.70216140978144
  C   10.10202759976413     11.17354949924990      7.25453195837971
  C   8.81797390242018      8.99963196037245      7.13213752296426
  C   11.17749305500390      3.81078551146259      9.01803446181243
  C   9.56556156759838      4.76618250842242      7.34954199391890
  C   8.83472433380073      8.04713730592396     12.39584181998500
  C   8.39222479126347      5.65565212723675     13.00080752666476
  C   14.07632333855948      5.69894610420333     11.01840439513976
  C   13.78722369459308      7.02406171455460     13.12178997680298
  H   14.24965151636960      6.01057589999547      7.64736960506194
  H   15.49268026648414      7.11779196220323      8.24842182410916
  H   15.96349082443937      5.66934394320316      7.33840872731964
  H   16.80456153643832      8.59677113071616      6.60453516309439
  H   16.48971248866750      8.44943726157316      4.86325004974104
  H   17.28059239624990      7.13152152140904      5.73735734430330
  H   15.54211161771302      5.50682647363481      4.88171527816551
  H   14.76185908164247      6.82884256541849      3.99924608337968
  H   13.81748834773451      5.82844903386707      5.12166047719791
  H   16.37717820066619     10.83520187813107      4.03075836192246
  H   15.95186405306676     10.97940558060470      5.74613926024213
  H   16.10135301878715     12.43129139183552      4.74960901333916
  H   14.37850567446228     12.96006644067267      2.97290109856852
  H   13.01259044214241     11.87173248279618      2.69172785153318
  H   14.65318022963268     11.37229849712050      2.23177169366646
  H   13.53722560840944     11.68809903751516      6.40442621255881
  H   12.39528677367782     12.12923451638289      5.12076674067431
  H   13.80731154303439     13.15548219231179      5.43586067823525
  H   11.57193279370711      6.68275495593054      1.70787501684978
  H   11.84766031824851      6.45904396637003      3.44219830874133
  H   12.99723888772485      7.40259220155098      2.47531116429474
  H   12.34828007429780      9.66581476886063      1.55322815908357
  H   10.73226808844370     10.33375253807696      1.86160432418713
  H   10.93120522338546      8.93953555505073      0.78315632218876
  H   9.26914317574148      7.57490375090036      2.18458618830194
  H   9.04439080018587      8.98204966508908      3.24109628075547
  H   9.51452985540529      7.41557507110779      3.93007074046887
  H   10.37748421928912     11.09344305301002      6.20208864255586
  H   10.88446085157233     11.72278044530589      7.78151305115049
  H   9.16702726700950     11.73883110190359      7.32738302737196
  H   7.86950612645966      9.54505310425063      7.17387226993981
  H   8.66735636601834      8.01372613719379      7.57658301836784
  H   9.08624898498870      8.87460391424235      6.07952680191399
  H   8.59731274249307     10.55436232007691      9.43109196338305
  H   10.30573398668210     10.47159465293721      9.91147940342855
  H   9.32749259409047      8.99260651007226      9.83462958863934
  H   11.41305331813869      3.67060802379410     10.07558097060752
  H   12.00138140494873      4.35632203520127      8.55140392512523
  H   11.11137900791852      2.82402751229670      8.54646422360463
  H   10.35543454942739      5.35990976914740      6.87875115330263
  H   8.61248840165795      5.27943967852961      7.19552244823791
  H   9.52245201707891      3.79850707135037      6.83888129646035
  H   8.63151676229698      2.77721827955687      9.03477222202093
  H   7.75811619081904      4.27814409969165      9.39574227378581
  H   8.91327364572110      3.61543864165541     10.56834373120401
  H   8.25609447710209      7.92064822933524     11.47831096398168
  H   9.59182580234570      8.81629392494295     12.22788109073685
  H   8.15626653532430      8.40026370006654     13.18048921011266
  H   7.67052625133063      5.97947923726894     13.75806701922708
  H   8.82339095345288      4.70374581669740     13.32214147807947
  H   7.84919108826491      5.49126694735544     12.06568358024715
  H   9.53675848972476      7.24983006015893     14.92415772020220
  H   10.99601872747123      7.71276172309819     14.03827496380457
  H   10.72551417678474      6.01380772795511     14.47231488052190
  H   14.06892205560846      5.71060898092216      9.92740156683053
  H   13.35448080540698      4.95319580670517     11.35941009984889
  H   15.07436341565644      5.38866270760745     11.34789703149839
  H   14.79504921475218      6.75136760999311     13.45265062004715
  H   13.09223483211369      6.27272438639846     13.50625905822975
  H   13.53505103427686      7.99206004293788     13.56327748997491
  H   15.78616897947310      7.78149039089264     11.33298511143038
  H   14.60048136267499      9.09037626780468     11.53093486589377
  H   14.69926865846787      8.22388510330735      9.99891375095297
  O   16.55688299161304     10.42362591580208      8.56067776749064
104
#Rhodium(I) Complex (4); Configuration B3
  C   15.86187448500534      7.84579052378508      8.78451781993810
  Rh  15.07921845652545      6.32155715459911      8.04779781098484
  Cl  14.71557724928066      7.51786460839400      5.97828142129130
  P   15.31834438197219      5.04685657045790      9.88514214627808
  P   15.05263197639001      2.99822378232163      9.01002665547377
  P   14.66657281230505      4.17192523786148      7.17573413264450
  C   15.74484292049279      3.60930965643953      5.75434196992621
  C   15.09813279533917      4.15754314632122      4.47729156112667
  P   12.84963510147191      2.68519285928643      9.10914858748567
  P   12.71687154767283      3.17394617820288      6.93896013848648
  C   11.44515061063820      4.55576450425660      6.81840943674356
  C   10.07842541760728      3.85807281960322      6.82563003326522
  C   12.73130231206211      0.79391180847839      9.04993593009383
  C   11.26679887537360      0.50655428786089      8.69787031782982
  C   13.05236891097483      0.29178874017381     10.45990750532875
  C   13.65355813236503      0.12371120104580      8.03465739844470
  C   11.51906343459409      5.56616143872899      7.95561102880714
  C   11.69257669174723      5.24544737279290      5.47257965182845
  C   15.82749598173003      2.08530936310100      5.70080175281725
  C   17.13489273245890      4.21833669630982      5.96046238325447
  H   17.60126096797730      3.83523820285866      6.87006067497379
  H   17.08203898159051      5.30691692354694      6.03140638604480
  H   17.77091548009464      3.94985323026950      5.11087754613818
  H   15.01475456317073      5.24540118486407      4.51166659445120
  H   14.10294776631073      3.73113287189760      4.32328244948378
  H   15.72012018488278      3.87860713700234      3.62081151242591
  H   16.47050764315909      1.79182399889503      4.86482602427346
  H   14.84211181484280      1.64167371765513      5.54507707422763
  H   16.25503165737122      1.67606656161366      6.61975420240970
  H   11.65824030850539      4.53287357318273      4.64412103687250
  H   12.66041897009544      5.75339927823495      5.46314449260813
  H   10.91630189450029      5.99994453835086      5.30774911231150
  H   9.28981168320472      4.61030704555170      6.72172766405260
  H   9.91165869754856      3.32386161515355      7.76547496834027
  H   9.98728246775840      3.14725068462033      6.00033413620786
  H   12.51673168197960      6.01514006715573      8.02467159789675
  H   11.29382709286732      5.09686478952311      8.91491750578263
  H   10.79696471993943      6.37145203001573      7.78437898846291
  H   13.50790728751416     -0.96134210849129      8.07450564292567
  H   14.70471780723927      0.33086519370564      8.25142955494040
  H   13.43550930900368      0.45922116485147      7.01891560830067
  H   11.02184230402876      0.87780021644310      7.69818356403285
  H   10.58394483385197      0.96732004965770      9.41665428679018
  H   11.09677868198887     -0.57486572847270      8.70494222142479
  H   12.97024268083715     -0.79970936720407     10.48448783781503
  H   12.36092956696304      0.70433973886115     11.19673921615141
  H   14.07192887607662      0.55836719216320     10.75451187226203
  P   13.61503264222298      5.50682924761845     11.21568439422537
  P   14.13677437537581      5.15411939077117     13.35135052532998
  P   13.24143097444308      7.14057179067616     13.71262499501672
  P   13.92105958591419      7.66743114629973     11.66032774868919
  C   12.37589229957716      8.51630374316061     10.96033374078198
  C   11.10743642874396      7.67247396962736     11.05472965382272
  C   12.80735339288135      3.91371217516116     13.85780091697890
  C   11.40268006067628      4.24624964635015     13.36080641797843
  C   14.45949253677092      7.98800782987734     14.88922742267453
  C   15.92745784972967      7.87976493750501     14.49046617716080
  C   13.28068593708244      2.58609639151103     13.25900173893549
  C   12.82609733795804      3.85566887399913     15.38872536847704
  C   14.04251417700600      9.46178264056191     14.94977854673023
  C   14.24039446433867      7.32147779714793     16.25287936517122
  C   12.68114114702954      8.87500636345031      9.50309016519761
  C   12.20483857944405      9.79898567396751     11.78239833010948
  H   10.89315886892399      7.40156117819967     12.09186932211907
  H   11.19498076730588      6.75502171128847     10.47151856885647
  H   10.25836008354191      8.24563371846681     10.66612146081264
  H   12.90681068041482      7.98598005041403      8.90994812289994
  H   13.53584163107878      9.55207662152235      9.43367010867370
  H   11.81240721331780      9.37330052218519      9.05962815099923
  H   11.39974780275517     10.39903690735931     11.34577613807300
  H   13.11610384554779     10.40369543146352     11.78495008475050
  H   11.93245486837601      9.57198056098135     12.81646214734858
  H   16.10582026439818      8.32060918660717     13.50720933736533
  H   16.25247376149908      6.83729572018293     14.46993731957575
  H   16.54435380966243      8.41318862220877     15.22245288836918
  H   14.64757643819704      9.97900050859489     15.70185358346266
  H   12.98962642461175      9.57136004069097     15.22352708080375
  H   14.20314649980107      9.95774523163187     13.98938255934420
  H   14.84710774690409      7.83072240890413     17.00901412593299
  H   14.54370390919341      6.27116390493003     16.22945996789421
  H   13.19297311791566      7.37314535231011     16.56245546222083
  H   11.36305639748042      4.26865632369009     12.26873474963598
  H   11.06806511037414      5.21553869913319     13.73825946147372
  H   10.70155800216208      3.48065222832375     13.71141502524520
  H   12.14981837117320      3.06589744208126     15.73236482656788
  H   12.48823219029313      4.80025031785217     15.82308729963948
  H   13.82766765390104      3.63777899310667     15.76979768999469
  H   12.57465739097022      1.78845801731034     13.51149065340236
  H   14.26779109318477      2.30523084699407     13.63551722561926
  H   13.33413016188239      2.65325182322393     12.16851680793561
  O   16.43821016523814      8.77688958684172      9.13679323280778
  C   16.98389620790947      4.88797491569632     10.74653535253820
  C   16.98043932714409      3.67143411889097     11.67503036312214
  C   18.04209625931304      4.70684122496360      9.65375983066523
  C   17.25890732712870      6.16411884980201     11.53915974530157
  H   18.23440962610713      6.06964158943335     12.02705985531080
  H   17.28691478391647      7.04468555921183     10.89760454103130
  H   16.50880603351048      6.31989963962136     12.31355931695973
  H   19.02662184360358      4.63831264542147     10.12771192287378
  H   17.87615700103214      3.78621634359582      9.08870449705317
  H   18.04273392036832      5.54746361934218      8.95713631972463
  H   17.96180390474382      3.59446556324305     12.15432804408929
  H   16.22621505321887      3.76587077846180     12.45748219753319
  H   16.80242990339346      2.74651482620506     11.12082465103546
104
#Rhodium(I) Complex (4); Configuration B4
  Cl  16.35253640270410      7.75585857403202      8.69076431320580
  Rh  15.11479969860423      5.86961241713066      7.84713599954357
  P   14.54329860650705      3.85722045860346      7.03971684571526
  P   12.60070141172558      2.81815559305721      6.78551398223103
  C   11.22005565322711      4.09063817564549      6.70650698764730
  C   11.37009952233856      4.81150790408822      5.36241087493585
  C   14.63595721596987      6.83343946555309      6.31825341510107
  P   15.29225587450540      4.53044906809249      9.77595413330161
  C   16.92119363861601      4.29391109964784     10.67342470067662
  C   17.20432879269086      5.56353667826935     11.47547150427374
  P   14.96996818713530      2.55540501358977      8.78002396495545
  P   12.77085996524085      2.23498084604788      8.92586412406395
  C   12.65859567945759      0.34456437085620      8.80725807756514
  C   13.55746053540688     -0.29114886270615      7.74989020512663
  P   13.53123572704088      5.05875629420424     10.98169146384384
  P   13.84033432069522      7.22174954760446     11.42537855822635
  C   12.33187469251150      8.05943483901073     10.63672030294147
  C   12.16457933061113      9.39135121937491     11.37709914079620
  C   15.54025207699713      3.31911086539029      5.54089492506388
  C   16.96588585043520      3.85029930285335      5.71153131828184
  C   14.87282768075985      3.93109295703134      4.30531539519552
  C   15.56013720443775      1.79527692741761      5.41827911602781
  C   9.91572430003741      3.28190795245602      6.72958502010325
  C   11.23968790298036      5.08498362058976      7.85810772564911
  C   11.18933808154992      0.04828869569593      8.48508839219637
  C   13.02202084882215     -0.19235648276156     10.19469609182112
  P   13.97563346012111      4.72091561395262     13.13324372769513
  C   12.63122720236411      3.48110062531678     13.59690255731541
  C   12.60122191930675      3.43034859262992     15.12772430626659
  P   13.06946817086300      6.71300300268131     13.44810831191077
  C   14.26314554605520      7.58120126435520     14.63498296576489
  C   14.01255518930844      6.95163515280728     16.00959041284656
  C   11.04001748700891      7.25371724273094     10.74295788069841
  C   12.69031362344902      8.32538743913335      9.17216432320555
  C   11.24459239886976      3.81156316618599     13.05000267317604
  C   13.12319807701090      2.15075407758357     13.01848558468039
  C   15.73938371855843      7.46211101815904     14.27031480895479
  C   13.84858387675630      9.05711380359877     14.64227378255961
  C   16.87613890214030      3.06179909501985     11.57611166597916
  C   17.98038797096901      4.11303626305200      9.57818168323417
  H   17.43697773104553      3.42963127480056      6.60264088484304
  H   16.97717345912323      4.93884997251144      5.79934814486255
  H   17.56150199198324      3.56027976466517      4.83978464655280
  H   14.83976197117904      5.02048864111913      4.35393348075004
  H   13.85460747907841      3.55421556785528      4.17648562506742
  H   15.44837274907040      3.65029165585867      3.41787262294264
  H   16.16094841221281      1.51853909572122      4.54604678512321
  H   14.55486875570722      1.39363389208754      5.27964939126326
  H   16.00565199105191      1.32908933916591      6.30046191514983
  H   11.36961812438660      4.10626196192779      4.52714153416610
  H   12.29226938751624      5.39443092605380      5.32281799043267
  H   10.53008289997002      5.50070171306108      5.22852271850445
  H   9.06706414849894      3.96642191472238      6.62885138540776
  H   9.80127266073653      2.74271030848878      7.67390929692374
  H   9.87526897312296      2.56036480919236      5.90946014977942
  H   12.19835660879987      5.60590860174576      7.91148903692108
  H   11.07818544715867      4.57699985057534      8.81083558091982
  H   10.44609011868672      5.82773071638267      7.72286497763830
  H   13.41310401030100     -1.37708090296547      7.75843330297036
  H   14.61310740310386     -0.08960337951896      7.94823251393460
  H   13.31519236835500      0.07702774026448      6.75125558108771
  H   10.92299567901992      0.41808651216098      7.49072273330180
  H   10.51633985658199      0.50262026640160      9.21725599276535
  H   11.02731637319527     -1.03443610335441      8.49399275056799
  H   12.95700073627247     -1.28526759671045     10.18978988044261
  H   12.34321699730814      0.18841476840444     10.95990301689435
  H   14.04453026838852      0.08186025161273     10.47181893824670
  H   10.78276961383519      7.06080074776481     11.78745796628066
  H   11.12197654000228      6.29687384022958     10.22719372925124
  H   10.21977158413365      7.81858604925241     10.28563846340979
  H   12.94034825238258      7.39890703649149      8.64765225854669
  H   13.55462961010119      8.98703591418720      9.09089636005666
  H   11.83926500091452      8.79170825668046      8.66375033156732
  H   11.38028501684578      9.97689560876321     10.88568809257838
  H   13.08624673569425      9.97957067000327     11.36550200362268
  H   11.86309902838994      9.23203464291057     12.41581735496122
  H   15.93759625279132      7.87563939575832     13.27911534048937
  H   16.06468910876697      6.41979950462376     14.28505668915096
  H   16.34101426101810      8.01620643013486     14.99958349883923
  H   14.43821680037832      9.59665880705194     15.39082132588816
  H   12.78990455682928      9.17738003789762     14.88792447723685
  H   14.03287150988768      9.52237584602503     13.67057722823835
  H   14.60613192490777      7.47601054444468     16.76583063562857
  H   14.30995230406241      5.89928042159607     16.01792477669574
  H   12.95896056215689      7.01611382526696     16.29499268384078
  H   11.24639912977182      3.83531693769809     11.95701549524902
  H   10.89406418274847      4.77969748215413     13.41556161516898
  H   10.53256281691854      3.04379908403778     13.37279241002071
  H   11.90794517342860      2.64844113185756     15.45490096942710
  H   12.25970470296027      4.38080749009057     15.54644176348528
  H   13.58915177900554      3.20590155583014     15.53934737227827
  H   12.40991097037587      1.35405691584658     13.25313201532773
  H   14.09834697428742      1.87206276679041     13.42616541132710
  H   13.20977193066021      2.21289557218338     11.92970002157334
  H   18.19562225636379      5.47954590917503     11.93314405154712
  H   17.18310445614759      6.44493359811066     10.83261223531156
  H   16.47246783146247      5.69301832990532     12.27224374577543
  H   18.96020136809122      3.99874924297983     10.05312946985940
  H   17.78997449297093      3.21721833235548      8.98073229904813
  H   18.01188318382312      4.97840837188535      8.91283200662183
  H   17.85298264878283      2.93951619077522     12.05572366523645
  H   16.12201823435554      3.16648550594016     12.35773550794750
  H   16.66660868953744      2.15471932666192     11.00218767918238
  O   14.27624216956360      7.46625421642803      5.42739690909119
104
#Rhodium(I) Complex (4); Configuration B5
  C   -2.73633072785768     -0.43569556948466     -0.32380421334138
  C   -1.35208180687095     -1.08863008941231     -0.37979218236027
  C   -1.34248975115638     -2.41315406939834      0.37125678711442
  P   -0.04636883040921      0.17054424720014      0.19210246601420
  P   1.79508569570626     -1.01427512388931     -0.15313996948491
  C   2.86740353334054      0.14309658968975     -1.21941475861903
  C   2.79393581006533      1.61622591139958     -0.82521081146895
  P   0.40079477337419      0.11562481016593      2.40010849890290
  Rh  -1.32903491075827     -1.05273683216833      3.59482059968477
  Cl  -2.73134151963596      0.77531973632163      2.87943806851533
  P   2.48171501295084     -0.44852185361590      1.86880238521856
  P   3.32817979942888     -2.17459910280183      2.99905625555807
  C   3.39878868064220     -3.77465705660560      1.99289186703331
  C   2.03846882437905     -4.28331777007907      1.53853128813679
  C   0.64696978569801      1.96388828362241      2.94253136906642
  C   2.12831939164583      2.32697558944767      3.08046768129241
  P   2.10119577642896     -2.74374170986455      4.69312079184496
  P   -0.12866525413731     -2.62086860721780      4.65151611669507
  C   -0.73977751405247     -4.42003760893347      4.65655058860295
  C   0.38334931064370     -5.38970877353721      5.03278661563725
  P   1.89077711402076     -0.87927999551412      5.85474008277330
  C   3.37812686366181     -0.89354114879781      7.02899225207264
  C   3.47612618408568     -2.13577660603898      7.90849112244608
  P   0.32722890401803     -2.17186897741877      6.79260825839387
  C   -0.96855783772395     -1.05169229172509      7.59868057379051
  C   -0.45246995438197     -0.86331260143048      9.03558389833008
  C   4.31423207307329     -0.34602397391763     -1.09799543459101
  C   2.36893942024904     -0.03232801490040     -2.65899199050747
  C   -0.99025312682876     -1.31671458656072     -1.85750625399442
  C   -0.01590554325887      2.90366658834416      1.93266906051025
  C   0.02025933771431      2.13234101987174      4.32816247196783
  C   -1.15753102136626      0.29646074811493      6.92036208203059
  C   -2.30060982705885     -1.80482642667018      7.64951938960228
  C   4.63147915348175     -0.76882343896668      6.15224667234661
  C   3.23976221621347      0.37550719386395      7.88190389937245
  C   -1.84461764349082     -4.55576793316554      5.70854467518275
  C   -1.30749248209347     -4.75266061562958      3.27217114419939
  C   4.30373621217607     -3.50061863786687      0.78871547745326
  C   4.07363600033718     -4.80271857990465      2.91366952258130
  C   -2.94857323209797     -1.84131184190026      4.01925459479779
  H   -3.45562666146998     -1.10383146715655     -0.80986380615013
  H   -3.05526402715070     -0.25854889036353      0.70080735441737
  H   -2.74380701548553      0.51806495956313     -0.85813136685258
  H   -1.74798210060480     -1.97280980562431     -2.29703249862908
  H   -0.98647833982744     -0.37997975160140     -2.42064201704145
  H   -0.01899788214622     -1.80459751479578     -1.97259899793944
  H   -2.10746798632714     -3.07959109129446     -0.04232844420798
  H   -0.37340496416206     -2.90775479854569      0.27992589455597
  H   -1.55207733500242     -2.25986897959933      1.43671349098156
  H   -1.06813957490448      2.65782323789265      1.78787980309286
  H   0.05513823632937      3.92431096985048      2.32354181871696
  H   0.48619164141571      2.87218061726982      0.96477854386090
  H   0.17618164019280      3.16616028853499      4.65505893762569
  H   -1.04649198865386      1.92215686964633      4.32104837866623
  H   0.50958830745503      1.46853275441305      5.04033021748999
  H   2.18033889959998      3.33801791863618      3.49836602991688
  H   2.64639441706090      1.65347730577186      3.76752279371960
  H   2.65632147350777      2.32371805405570      2.12830002266629
  H   2.99992750678270      0.55310762784620     -3.33541296323597
  H   2.40892368842362     -1.07873286747056     -2.97253160890059
  H   1.34176096313920      0.32500147545455     -2.76666019615265
  H   4.96340728351241      0.29482791210692     -1.70301067606327
  H   4.66428162440080     -0.29303113833207     -0.06240066434198
  H   4.42615152742731     -1.37212135339666     -1.45423388595436
  H   3.42832971609646      2.20362830894889     -1.49753436370988
  H   1.77351899339088      1.99662497721448     -0.89831801544644
  H   3.15408317641669      1.76769233950906      0.19434667266746
  H   4.49943206464575     -4.44120850593952      0.26370238892200
  H   3.81991182889878     -2.82034087586652      0.08727325053642
  H   5.26038993584893     -3.06957044778993      1.09442977874565
  H   4.24868849883972     -5.72037844250681      2.34293564351542
  H   5.03523577241974     -4.43901008287322      3.28459820625219
  H   3.44652326814556     -5.04856578878700      3.77293177462131
  H   2.15659782020533     -5.20873931193227      0.96442840043311
  H   1.40573078583601     -4.50146214944371      2.39836806122407
  H   1.53521324589136     -3.54980693401001      0.90868592429443
  H   4.39157787273533     -2.08734166754831      8.50833596386238
  H   2.62597848192592     -2.21370300973767      8.58930491191775
  H   3.51149144570568     -3.04414620625394      7.30155702705769
  H   5.49938391807841     -0.59107393466370      6.79611239187069
  H   4.80770424075581     -1.67889908112679      5.57573303876603
  H   4.55262136890202      0.06680679683948      5.45067421978758
  H   4.11381322950470      0.47343574777096      8.53359555546515
  H   3.18048495384230      1.26751742869986      7.25252612992423
  H   2.35170908737660      0.34472945677860      8.51674060329918
  H   -1.64003431245858     -5.79531965973117      3.26732044813803
  H   -2.16270036371629     -4.12063761935527      3.03288396930324
  H   -0.56986346940582     -4.62666161128220      2.48084193465188
  H   -2.23861684076539     -5.57587043486759      5.66465520724621
  H   -1.44815774255934     -4.38839720500862      6.71156680462214
  H   -2.67513116379157     -3.87303424673031      5.53927919468178
  H   -0.04135392062345     -6.39525559449693      5.11391822917277
  H   1.17662103695886     -5.41723117164384      4.28476102605897
  H   0.83038517226382     -5.12448497245061      5.99321900843619
  H   -1.94457409691868      0.85811545209374      7.43536832085109
  H   -0.24081350629474      0.88697294216637      6.95194695639971
  H   -1.44918058590589      0.16921611137732      5.87233417746580
  H   -1.18401928468037     -0.27925941016048      9.60267606271330
  H   -0.31357960974259     -1.82286883353372      9.53983480658662
  H   0.49544436807381     -0.32180160702228      9.05813556351265
  H   -3.00889224353624     -1.22467115284384      8.24928069469662
  H   -2.72375845323445     -1.92408837425229      6.65267607491949
  H   -2.19634662287586     -2.78969918268540      8.10918248062669
  O   -4.02864028991815     -2.22700626034202      4.12811637286854
104
#Rhodium(I) Complex (4); Configuration B6
  C   -0.80322332793452     17.62376204960186     12.17447954495407
  C   0.45581372287124     16.75561690630207     12.03283668418741
  C   0.32298498126439     15.86489643209885     10.80169600286221
  C   1.68920959955743     17.66096946276409     11.92120622054155
  P   0.61304747285648     15.80531799055963     13.65650102813138
  P   2.54946950196450     14.81801129919765     13.55957584209402
  P   2.62336865597549     13.69013880786806     15.45819304463824
  P   4.25294430768885     12.74520083636824     14.24944264448835
  C   4.61337569004978     11.05494006636181     15.00421845117749
  C   5.37483051678403     10.22683937680873     13.96470237005741
  P   -1.11005176461266     14.50069973444198     13.68413551394654
  P   -1.19177336456761     14.13618093305223     15.85184271035278
  P   -2.11715087270919     12.19519119315794     15.29753939432825
  C   -1.36927925509253     11.00536885326946     16.56381120183883
  C   -1.97370556223762      9.62066623476082     16.29879344384554
  P   -0.89299351258523     12.29692373954018     13.41746150987066
  Rh  0.94800207635600     11.07722843320517     12.93057928830414
  C   0.05700404365389      9.49258638536094     13.27565455999417
  C   -2.20243953773253     11.96239781967075     12.07260863904485
  C   -3.40402666560672     12.90616804973063     12.17930391890293
  C   -1.51149990645851     12.14120177991634     10.71645675098553
  C   -2.70079337796214     10.52072605553789     12.21753005625498
  P   2.64744102391954     12.76835140237108     12.70288896999105
  C   3.51587614544295     12.96904521189508     11.02000170720722
  C   4.03841316771008     14.39415528288621     10.82435948190061
  C   4.70975708729214     12.01121506651909     10.93372341559754
  C   2.48207756874280     12.62604330559790      9.94089799592990
  C   3.46059429951089     14.90211691963052     16.65668032292065
  C   4.86708268329000     15.32984666291192     16.24934824140085
  C   3.48229132913785     14.19665581521469     18.02096627878796
  C   2.53606564237267     16.12437168537019     16.74445731669435
  C   5.56340463081185     11.38444437168167     16.16836618655953
  C   3.39301064266883     10.31131443176390     15.52636106983733
  Cl  2.50878492704921      9.54747567945245     11.92521318388084
  C   -2.62855297076095     15.27313417157030     16.35467801024050
  C   -2.92851466132646     15.00214236228391     17.83368226399105
  C   -3.89515509667725     15.10209930737028     15.51898920274748
  C   -2.08467746058613     16.70033852915630     16.19267881447210
  C   0.15237660964829     10.96858881468263     16.56157859431396
  C   -1.86230292721618     11.50620900038532     17.92780937096497
  H   -0.91602472263221     18.24051835649855     11.27710324572849
  H   -0.73490390777043     18.28663580695886     13.04056341507462
  H   -1.69947615914179     17.00686743457548     12.27780411923367
  H   -0.58284322554336     15.25688595237471     10.85906239179345
  H   1.17767031174212     15.19698279500176     10.69672280944340
  H   0.26062395757922     16.48192802951314      9.89882447857673
  H   2.60551424295291     17.08227839148910     11.78907954724282
  H   1.80461531246409     18.28358697099365     12.81222562514439
  H   1.57357005254889     18.32096035118987     11.05564793950217
  H   2.87849093444758     16.77858308376850     17.55320135166055
  H   1.50324191323781     15.82953858491554     16.95013815907154
  H   2.54272945135372     16.69674181647240     15.81423802889912
  H   4.87160060634757     15.77446031780568     15.25072665456758
  H   5.55867274985600     14.48485237873081     16.24773885556183
  H   5.24298046803930     16.07506086711816     16.95913232974167
  H   4.12954332806280     13.31803594497080     18.01563323663262
  H   2.47945102867924     13.87866605236568     18.31858254877519
  H   3.86458481629259     14.88660788574431     18.78037127371917
  H   2.68249091752509     10.10812716563476     14.72212488447684
  H   2.88181842482183     10.89278227092320     16.29501799740190
  H   3.70557194255473      9.35708455099385     15.96552386299237
  H   5.74814569246057      9.31579864454650     14.44448662662109
  H   6.23353436982073     10.77751876441198     13.57084266083453
  H   4.72459954478125      9.93999509798793     13.13912067543982
  H   5.06267335905948     11.96798739407561     16.94273637115856
  H   6.44245564790292     11.93829662668978     15.82864445851637
  H   5.90309270150924     10.44822413467691     16.62260594803903
  H   1.60147977973155     13.26796293893900     10.00512837088113
  H   2.15678206719525     11.58875168641845     10.03165945297694
  H   2.93628483349638     12.77211439365211      8.95550066578003
  H   4.74703067349664     14.67189084727653     11.60723618307891
  H   3.23697717586514     15.13390570780036     10.81055200809965
  H   4.55403423636830     14.44082591318875      9.85963376371924
  H   5.17725189812174     12.13406013522988      9.95108825433938
  H   4.39994893713952     10.97510696688131     11.05002164537559
  H   5.45686414034158     12.25041411755891     11.69417465918791
  H   -2.82117983122464     17.41472096552077     16.57483094166102
  H   -1.89723224599435     16.93573953717988     15.14168592613774
  H   -1.15108860311467     16.84206579517487     16.74346506710421
  H   -3.65919939789729     15.73300656436974     18.19529013643746
  H   -2.02796229195885     15.08893946249831     18.44764512420641
  H   -3.35229864396931     14.00620297592427     17.97832433216449
  H   -4.30242450747036     14.09385706038455     15.61804732038682
  H   -3.69650594084657     15.29009413135057     14.46097559903404
  H   -4.65562360620075     15.81557380918305     15.85498995327964
  H   -1.52909805557342     10.80528812665843     18.69978423072354
  H   -2.95331752843291     11.56463755844306     17.97119473115336
  H   -1.44406757318092     12.48756922094426     18.16545792604878
  H   -1.57547896973284      8.90727281492753     17.02720215839203
  H   -1.73224617704847      9.24931217579508     15.30380161517619
  H   -3.06159344549656      9.64325734289698     16.40277311875816
  H   0.56548158396819     11.95483781745408     16.78294848953178
  H   0.54809450404549     10.66258481463631     15.59143770785768
  H   0.50444659101470     10.26046703530430     17.32001463417150
  H   -3.54643801715607     10.37566417741139     11.53868132804513
  H   -3.05048363543208     10.31145100283969     13.23277864030324
  H   -1.93267716750216      9.79849702312452     11.94652405208479
  H   -4.14818025057622     12.60205359759196     11.43655725845629
  H   -3.12549556639632     13.94159929977789     11.98085222745215
  H   -3.86724847253650     12.85560602444733     13.16753949683148
  H   -0.64587599566992     11.47869130191754     10.63153444978051
  H   -1.17252737319116     13.17023752254162     10.57596791992652
  H   -2.21838017134149     11.90493689696210      9.91457738300523
  O   -0.30541777434557      8.42377610704805     13.50281748436195
104
#Rhodium(I) Complex (4); Configuration B7
  C   -0.94534137410368     17.37025333114300     11.89064369830310
  C   0.44024778156694     16.71399349024228     11.90931620340634
  C   0.64892664794941     15.86322571785724     10.65905144377676
  C   1.52560914682266     17.80026360240897     11.97361662411821
  P   0.57924179660688     15.77269655529357     13.53803563565196
  P   2.46964627443025     14.70311577393379     13.37367655826439
  P   2.85077451885733     14.44535260815731     15.51656226930163
  P   4.28362124459611     12.96691338465693     14.67802897998777
  C   4.58152323923902     11.52554254087858     15.86879740321932
  C   5.55622197390184     10.59215373878054     15.13403289461655
  P   -1.17931702775716     14.52954342625405     13.72950501889750
  P   -0.81634614734748     13.80484193587814     15.78001194976703
  P   -2.09196175039862     12.13915406382259     15.01803817774381
  C   -1.48593291922277     10.46141165738447     15.61800300935450
  C   -2.01811607927208      9.45795435220306     14.58638586326468
  P   -1.09824744024086     12.41333670303985     13.04607350232968
  C   -2.54840971431207     12.38985529617268     11.80098759113408
  C   -3.90122708964632     12.81346234928605     12.36495224395339
  C   -2.14016128923498     13.33240859836869     10.66508154446222
  C   -2.63392752098086     10.95661127793920     11.25854727110787
  P   2.46842031142315     12.47196221034421     13.44506535092762
  C   3.14779198618844     12.01790847870924     11.73088335948898
  C   4.35251058014533     12.83663321024650     11.27632189625477
  C   3.51866929667441     10.53076247414002     11.79501095179869
  C   1.97852062683445     12.20262619753516     10.75550379659125
  C   3.81314378842871     15.98960480393568     16.04494903002140
  C   4.40706912015825     16.71013716942698     14.83262827102442
  Rh  1.31802636000421     13.61444740553391     16.95690949070185
  C   2.45217690661340     13.90775262778783     18.36960654113911
  C   4.96410147651141     15.59071016123524     16.97348458047585
  C   2.81754612125763     16.91609911155295     16.75413107382538
  Cl  0.11297077031655     12.43195825892624     18.68679726747722
  C   -1.98978234591171     14.87458661714952     16.85577767861644
  C   -2.81079221079112     13.97090331992358     17.78146837389770
  C   -2.95669727389146     15.68345294897511     15.99073668347283
  C   -1.11765570308537     15.83507530300914     17.67284841387100
  C   5.28217778015328     12.09192682393493     17.10813891359087
  C   3.32776290799453     10.76163822601760     16.26925971819008
  C   0.02873126233658     10.35353767622220     15.70754438997032
  C   -2.14986790524078     10.20903953551166     16.97802381811661
  H   -1.00536203302171     18.05715523749889     11.04059188619802
  H   -1.13015399798989     17.94094321402039     12.80466053383076
  H   -1.73976464812059     16.62815021924409     11.78694977236962
  H   -0.03902333803362     15.01963685339193     10.62444238641419
  H   1.67165205236343     15.47975211174376     10.61782955659625
  H   0.48181066691824     16.47631335150219      9.76657046276518
  H   2.52403590727414     17.35572892547014     11.99977225077474
  H   1.40460875189515     18.43623672840081     12.85380430003006
  H   1.45940954889557     18.42956929021250     11.08037723651143
  H   3.33725128031101     17.82747425498356     17.06644030811475
  H   2.38062986459008     16.44381816062747     17.63505418243811
  H   2.00112216875899     17.19245770022177     16.08267598597953
  H   3.62896796512065     17.11646070568127     14.18424410749589
  H   5.04012249461806     16.04572693856829     14.24041360024241
  H   5.01915038941825     17.54348449266582     15.19191240645302
  H   5.69943086770295     14.98661495608255     16.43778196906645
  H   4.63324102765237     15.03939738832013     17.85078527637365
  H   5.46136009399955     16.50083049022694     17.32304620217651
  H   2.83861982424231     10.31880892272552     15.40040468362525
  H   2.60826068790004     11.42260313759152     16.76300218039286
  H   3.59458423434466      9.95789718958117     16.96438355863211
  H   5.87612644823792      9.80258309518273     15.82154606545332
  H   6.44434875309258     11.12588430627716     14.78599845776253
  H   5.08107034283521     10.11260332197385     14.27698742855670
  H   4.61517302418453     12.73498077801717     17.68075095434338
  H   6.17613054018693     12.66179644983113     16.84421057827128
  H   5.58615079748035     11.26133294093635     17.75317873070839
  H   1.67153375186207     13.24847203024936     10.69755829051674
  H   1.11177222168075     11.61210319486810     11.05983399937648
  H   2.28717963695315     11.88289584277879      9.75481137923308
  H   5.19177308889827     12.72195582556096     11.96553568429662
  H   4.11074414538623     13.90017340403625     11.21096796375534
  H   4.67133040821864     12.49556247019357     10.28516309692393
  H   3.77739508538966     10.17777816396951     10.79130146100817
  H   2.68858139064387      9.92515073595107     12.16865389015171
  H   4.38515715360173     10.36449088684801     12.43687468455233
  H   -1.76885717096336     16.48345233882531     18.26925192493670
  H   -0.50599036620243     16.46375265236076     17.02108973336847
  H   -0.45324440573134     15.28858926333477     18.34386863218690
  H   -3.45125995682027     14.60815324669465     18.40082279230564
  H   -2.17279076590222     13.37548513272551     18.43176413846459
  H   -3.45538384638491     13.30310877968541     17.20378507437312
  H   -3.57012783270820     15.03764718018208     15.35786368216355
  H   -2.43553714750854     16.39865492821426     15.35099163006640
  H   -3.62083405831141     16.24212400331110     16.65903402234536
  H   -1.88311062216193      9.20526234089053     17.32576493228038
  H   -3.23911565869737     10.26787471353925     16.90276493342767
  H   -1.80496302684306     10.92843939836029     17.72087599576135
  H   -1.81432870436108      8.44278057893641     14.94145645546969
  H   -1.51687011991834      9.58409569758165     13.62348983536626
  H   -3.09747508290665      9.55587840321717     14.43767981284581
  H   0.42525509835457     11.05287015670885     16.44312132630849
  H   0.49415963783875     10.57068755036283     14.74325223723202
  H   0.31032924843497      9.34083839424969     16.01892817529234
  H   -3.35467152033677     10.92429509678512     10.43463235427319
  H   -2.97193269807506     10.25795580334071     12.02535172550507
  H   -1.66795349302684     10.61322577925011     10.87810605542446
  H   -4.64464258339517     12.81108826248773     11.55991007133940
  H   -3.85768961787400     13.81996273200943     12.79030841115410
  H   -4.24125064745462     12.13052110414922     13.14514504012614
  H   -1.15374288473837     13.07934790377730     10.26674428000332
  H   -2.12606449173877     14.37145091493297     11.00464673358544
  H   -2.86352057214642     13.25747851683544      9.84691961351514
  O   2.96637456451387     14.11826144799803     19.38130738737500
104
#Rhodium(I) Complex (4); Configuration B8
  C   -2.47239112289554      0.12770293126107     -0.51194372330679
  C   -1.19965207196884     -0.71984366792627     -0.64102282480080
  C   -1.39022160275566     -2.06647593138738      0.05380591357226
  P   0.19719440321513      0.35670402545660      0.05706125521106
  P   1.91200392997214     -1.03537719488501      0.29070126222761
  C   3.28347269217520     -0.66152452999598     -0.95451932815275
  C   3.49922282226548      0.81129049357309     -1.26916755705028
  P   0.06501930314252     -0.00671470861393      2.24538704041826
  C   -0.72706242347547      1.51039331156519      3.07657084177672
  C   -0.91260902569251      2.71080774569751      2.15489785310904
  P   2.30124332731123      0.11942551750779      2.14378214780507
  Rh  3.22949186814767      2.14647867595772      2.36590069169953
  Cl  3.84652471311687      4.44614090710969      2.68432732303923
  P   3.26949821218087     -1.62386185728787      3.15596640235447
  C   2.03701775630917     -2.56843903993868      4.23816373819187
  C   1.26509174737252     -1.70183480710043      5.22762203006826
  P   4.59128119578353     -0.71289785968340      4.63555844374354
  P   4.62627771437597      1.46134080223794      4.16748846431045
  C   4.45186706384025      2.34231253282792      5.83799317504945
  C   5.01644080430719      1.48888184487362      6.97498649199181
  P   6.45742927577199     -0.85356975823477      3.43872849338748
  C   7.60890665363943     -1.82715597436887      4.58708567896112
  C   7.55059529557866     -1.40810459189601      6.05423438361294
  P   6.83056241492515      1.26266680892332      3.96756098609136
  C   7.39886464304093      2.06249010375886      2.35771240696307
  C   6.53719426010834      1.74079159339346      1.14208161515007
  C   4.55113954095241     -1.25694215624546     -0.32604927221025
  C   2.92875982082589     -1.42742256111326     -2.23617744315945
  C   -0.86703688681420     -0.93689162131323     -2.12162871262160
  C   -2.09744338728163      0.99153472880533      3.54820567144543
  C   0.11786513242027      1.91023643641831      4.28291121739416
  C   7.43278280433181      3.57223965383136      2.61896408635201
  C   8.82364353867378      1.53221655269114      2.13294433259808
  C   7.18030967993112     -3.29331341251186      4.44057341221860
  C   9.03144724589067     -1.63532795825555      4.04960746309115
  C   5.23628147473829      3.65833668815221      5.76674368920775
  C   2.96450852620235      2.61204665568288      6.06743590106234
  C   1.08969622667251     -3.32675448191500      3.29886941046494
  C   2.89558403996681     -3.59155658504758      4.99893051170757
  C   2.32353617771433      2.86385521343272      0.89134594358351
  H   -3.31338012960617     -0.40087131537175     -0.97248764790959
  H   -2.72498684030489      0.30769424014389      0.53618663020141
  H   -2.36138352561788      1.09488477298291     -1.00893118704336
  H   -1.71869108860012     -1.40824246116058     -2.62263099368711
  H   -0.65097722071120      0.00697227824264     -2.63007580615188
  H   -0.00537545802465     -1.59810647574604     -2.23592964148195
  H   -2.17384881904308     -2.63255915096104     -0.46157943349222
  H   -0.47072232651396     -2.65601260632064      0.03394721055337
  H   -1.68948048817364     -1.93897937866621      1.09628419803502
  H   -2.62533561969061      1.79600947116763      4.07031657338606
  H   -2.71969316909814      0.66837337624580      2.70993864760596
  H   -1.98839910186965      0.14775332236731      4.23389649842663
  H   -0.37413600714435      2.72870099180693      4.81840491506713
  H   0.24828172538365      1.08256044145521      4.98253648604681
  H   1.10442348383162      2.25297695074530      3.95618265689325
  H   -1.47400484761939      3.48443094360280      2.68988434030802
  H   0.04685395404688      3.13250968182763      1.86100135714330
  H   -1.46770779112087      2.45287585316144      1.25074596914189
  H   3.77673175410310     -1.37478994013244     -2.92652749957620
  H   2.71612764749258     -2.48048531872529     -2.03399726504497
  H   2.06439039794431     -0.98545897950301     -2.73580226493041
  H   5.38776299506538     -1.12679332022290     -1.02037398989506
  H   4.80536156782939     -0.75361019429565      0.60932074067701
  H   4.43659974030609     -2.32255330751007     -0.11531877872529
  H   4.27710506757383      0.90883290516226     -2.03443332329071
  H   2.58749714689570      1.27990465519499     -1.64399353804829
  H   3.83150288383267      1.35005636929217     -0.38058069814391
  H   8.24294142206988     -2.02591195462253      6.63647572579706
  H   7.84073125913743     -0.36210887499534      6.17803505916441
  H   6.54787071217161     -1.54121377788233      6.46641328330731
  H   7.83828365735496     -3.92970630816754      5.04089460107711
  H   6.15628341497367     -3.44325910476332      4.79505106513795
  H   7.23841625132338     -3.62396404526372      3.40039160335455
  H   9.72164783118867     -2.27203005243389      4.61249936127431
  H   9.10446247930652     -1.90571541877978      2.99264543810024
  H   9.35915070931974     -0.59935775769841      4.16797446606400
  H   2.83114300104045      3.10624811592773      7.03498304682765
  H   2.56311966789826      3.26073657691658      5.28782904020973
  H   2.39016349169700      1.68268001670313      6.08197178011439
  H   5.13637091793577      4.17065694450627      6.72914589764862
  H   6.29973219585662      3.47103942149255      5.59477080800977
  H   4.85925397039199      4.30739630334519      4.97815186165794
  H   4.94399539852582      2.06299435518310      7.90414025534964
  H   4.46170394276694      0.55768859291302      7.10344020798465
  H   6.06809141628684      1.24566405698158      6.80496822293178
  H   7.85740022544114      4.07899508934390      1.74621018701543
  H   6.42752659340153      3.96461281724901      2.78317673905087
  H   8.05384361073722      3.81039334959191      3.48685986548688
  H   6.92736093632550      2.27168287885529      0.26676484057916
  H   6.54747254136934      0.67057704280421      0.92866975217110
  H   5.49668201756046      2.05185996861473      1.29524117555360
  H   9.25823318423390      2.04153640902082      1.26711596505491
  H   9.46764777611226      1.71737230088618      2.99676926323434
  H   8.81994873636362      0.45928451080610      1.92279331000833
  H   2.23120678682191     -4.25344677046505      5.56441770269579
  H   3.48615213598096     -4.20448296095987      4.31231749509499
  H   3.57230642797459     -3.10384107074898      5.70472673519742
  H   0.44897855183788     -3.98199023019612      3.89930318239676
  H   0.45337500713214     -2.64627459681271      2.73258045338505
  H   1.65286111358426     -3.94444431901308      2.59497803452526
  H   0.63581186223748     -2.33649014233027      5.86150449258848
  H   1.94399998226787     -1.14058081860228      5.87531892495354
  H   0.61331721962997     -1.00055018478666      4.70510272135431
  O   1.88231583655906      3.44022830716009      0.00376586301951
105
#Cobalt(-I) Hypothetical Bidentate Complex; Configuration B7
  C   -0.87231769348533     17.42944957905816     11.92515893498184
  C   0.50145959286230     16.75213835123437     11.98946299692294
  C   0.70086031504002     15.84007512742045     10.78031394337618
  C   1.60108239258980     17.82487827565039     12.01959583368118
  P   0.62250618409721     15.85415277128411     13.64483372297607
  P   2.53322369776665     14.79997370509875     13.47303971710090
  P   2.84609917504994     14.34965120012858     15.61416273253042
  P   4.26253707328882     12.93330739966562     14.64429068655558
  C   4.64352590909580     11.43329319726713     15.74298878130132
  C   5.94914170486097     10.84579765414155     15.18369561616257
  P   -1.17710233147536     14.67079728202859     13.81160612226740
  P   -0.82182739784310     13.80748406574381     15.81729479673979
  P   -2.00982040862813     12.11441966932123     14.95311569618264
  C   -1.28498527931770     10.47081883074481     15.50022747180064
  C   -2.15016248514211      9.37884911347390     14.85779001437389
  P   -1.15291096127270     12.60986029078658     12.96866612067020
  C   -2.70376334521289     12.64457458821116     11.86109915120290
  C   -3.94670086147886     13.27815174229477     12.48135467621401
  C   -2.30949376467164     13.41618684877153     10.59713150725272
  C   -2.98916115596934     11.17843608771101     11.51422805213578
  P   2.43021672918896     12.56927025426404     13.41062017288388
  C   3.11699718042816     12.09148833755969     11.70928501418381
  C   4.26257018318240     12.96122051921760     11.20068285304155
  C   3.58892156289215     10.63906319528484     11.86278207359493
  C   1.93388731118569     12.13453524835314     10.73357719065166
  C   3.88882673121958     15.80410989458976     16.23872704525728
  C   5.10004682524471     16.08082339764676     15.34707043356316
  Co  1.16239844977535     13.63810819188035     16.92246173854187
  C   4.37115003828056     15.49761042684945     17.66127444552793
  C   2.97414120544421     17.03625122818914     16.23349165369490
  C   -2.13374096294447     14.74721975692112     16.82793284842874
  C   -2.17679523224653     14.15424237140804     18.23902039627746
  C   -3.53622289444133     14.66947948765960     16.22092751016582
  C   -1.69689228642056     16.21740159649488     16.83580938124530
  C   4.90651046324185     11.93720559362971     17.16541678067435
  C   3.55113232935656     10.37251494919216     15.73933186778448
  C   0.17050455315992     10.28168575847290     15.10463623699587
  C   -1.46024396525689     10.44535338635205     17.02389185594465
  H   -0.90720994298213     18.08756365726212     11.05087062717211
  H   -1.06225133330183     18.03350642350282     12.81628170658019
  H   -1.67738369478495     16.69721452735129     11.83407047325164
  H   0.00812830931540     14.99795919615021     10.79503583749556
  H   1.72011161085438     15.44549874624936     10.75605022079754
  H   0.53330252013910     16.40541140145076      9.85660722558624
  H   2.59124181857924     17.37224114703719     12.11986244302800
  H   1.45338404340625     18.51973883903088     12.84990142799661
  H   1.57915812976578     18.39384158285685     11.08431690775054
  H   3.49978814591123     17.87040633866342     16.70910175398282
  H   2.04406836053808     16.86206935436807     16.77511171433186
  H   2.71654245745897     17.32711766302237     15.21293684152782
  H   4.80012919113157     16.27793776592946     14.31535824124220
  H   5.79701877315047     15.24105770440191     15.34531645752015
  H   5.62254490612653     16.96348672012816     15.73095261387389
  H   5.10233441682119     14.68830301620776     17.66157796998367
  H   3.55381582635263     15.22035157909059     18.32575774936016
  H   4.85667187820408     16.38961835459834     18.06962340090335
  H   3.37322035901631      9.98572786605657     14.73372909992559
  H   2.61648212554024     10.77549687635019     16.11546187680046
  H   3.85048461710888      9.53477069786000     16.37925475529241
  H   6.25257664098518      9.99433919589811     15.80193559037867
  H   6.75436038900524     11.58443872274907     15.19739200536971
  H   5.82973727639639     10.48810816757146     14.15825606949608
  H   4.01860917624165     12.39748872713824     17.59967351701594
  H   5.72153599032542     12.66510468078198     17.18079107318194
  H   5.20193388885678     11.09261065062731     17.79672330915782
  H   1.55705059237360     13.15088026278723     10.60857657066746
  H   1.10813000630348     11.51290472636410     11.08581684433906
  H   2.25735478442460     11.76670692786340      9.75374947721117
  H   5.09856260198210     12.96323587103467     11.90378285990083
  H   3.94269363409861     13.99564727077157     11.05402676186972
  H   4.61855345075743     12.57204993781884     10.24001925630307
  H   3.90128988118916     10.25082967855361     10.88758914612433
  H   2.79056465474813      9.99764599180055     12.24631890197786
  H   4.44406120617667     10.56772485382006     12.53893096331607
  H   -2.35508135583142     16.78606162041367     17.49988961683252
  H   -1.77693464540165     16.64262997072790     15.83168729760932
  H   -0.67056200518737     16.34862562424484     17.17667781177479
  H   -2.87986150414294     14.72904559581535     18.85010407099117
  H   -1.20256924497450     14.17235982076468     18.72561996436581
  H   -2.52522097057253     13.11813646250808     18.21195670347706
  H   -3.93423941346539     13.65510835601100     16.25194456251910
  H   -3.54297584682977     15.01187144446658     15.18318569694367
  H   -4.20016599087804     15.32124152534426     16.79860439783975
  H   -1.06967729151793      9.50289574884289     17.42108668727089
  H   -2.51511712514754     10.52598970984892     17.30096737813578
  H   -0.91631008434253     11.26228580621658     17.49921600495363
  H   -1.83531795401222      8.40192658577817     15.23996443505303
  H   -2.02709723335004      9.36750819662518     13.77211884447760
  H   -3.21052432155071      9.51264185666479     15.08780810040509
  H   0.77424077278975     11.12071405294569     15.44497684983851
  H   0.27691335935983     10.22375075218525     14.01917498792972
  H   0.56299086340902      9.35889908671987     15.54578134257887
  H   -3.79317812054149     11.12514020394683     10.77245193949834
  H   -3.31369511589086     10.62431288242184     12.39822323152720
  H   -2.10731773092267     10.68334787870429     11.09810820311619
  H   -4.77557761391205     13.22446742804599     11.76660823183248
  H   -3.77460345526744     14.32851465513049     12.72841005168085
  H   -4.24432510676767     12.75710984353027     13.39317566846823
  H   -1.39775102703765     13.01619043745805     10.14500719350711
  H   -2.15100057868781     14.47436042615018     10.82050558643625
  H   -3.11407878935072     13.34825084254244      9.85762360358397
  C   1.07602608777771     14.91543658071104     18.10726006135054
  N   1.41226846652610     12.23031254277587     17.71254465623196
  O   1.06618894198985     15.64120856902508     19.01190494912032
  O   1.59687476007010     11.37441999628376     18.49660710705066
102
#Copper(I) Hypothetical Bidentate Complex; Configuration B7
  C   -0.94070692873479     17.37466017990761     11.86702832908968
  C   0.44649856480949     16.72313276027302     11.91831264489049
  C   0.66687369015375     15.85332320264039     10.68095857171049
  C   1.52116730965750     17.81982315119923     11.98353994930254
  P   0.58260150601268     15.77452718392285     13.54564727827169
  P   2.56511634592467     14.83183202425575     13.35969181337422
  P   2.94933614955054     14.43750037218717     15.49562162172449
  P   4.36437842882823     12.98278136892611     14.61758708096756
  C   4.59003436452397     11.54970252612467     15.83621043538423
  C   5.73722622635408     10.70549917312545     15.26046740513188
  P   -1.22575264133631     14.58634248377034     13.66275802917476
  P   -0.96211779774002     13.72242743415237     15.66671402700885
  P   -2.17686133878690     12.04367874800758     14.88418606671932
  C   -1.33203033211820     10.47396171974948     15.49606779116812
  C   -2.11744328238472      9.30251434466291     14.89257364674582
  P   -1.26217813130040     12.48751074527668     12.90511491100308
  C   -2.77796280858433     12.53615558279277     11.76031862157622
  C   -4.02008143478789     13.20519382294597     12.34462518189764
  C   -2.33338855367546     13.27903134054120     10.49560873507218
  C   -3.08199181843948     11.06820343951361     11.43604824716783
  P   2.52666275084421     12.60212859322911     13.38771939054926
  C   3.18360210910951     12.07552790199660     11.69375027560299
  C   4.37322047422842     12.88267294099838     11.18342278519080
  C   3.57588219563134     10.60072565424000     11.85616144108062
  C   1.99969313454502     12.18544642375008     10.72484258546268
  C   3.85969990907885     15.92725073830850     16.19119089365241
  C   5.09068897664547     16.28721534752327     15.36289642121336
  Cu  1.12698619238353     13.60031982714362     16.52279046898405
  C   4.25264381847095     15.60857955743226     17.63892957381200
  C   2.84835121244723     17.08187419611031     16.17684252688905
  C   -2.07510772322974     14.73974876913470     16.79478538124301
  C   -2.33753079925468     13.89640386479078     18.04700605704818
  C   -3.39613597982070     15.12301426855942     16.13100836780264
  C   -1.25784575278733     15.98909341648570     17.15197399746295
  C   5.02518587031512     12.14828892338995     17.17805945556593
  C   3.34423039565317     10.70051179494671     16.03444610940624
  C   0.13336620046398     10.37873949574721     15.10386937843300
  C   -1.46557164115689     10.48417960892576     17.02268703668839
  H   -0.97715554432956     18.06746075849099     11.02013221247300
  H   -1.15307160937845     17.93792681247953     12.77937397218200
  H   -1.73010017046363     16.63210712713606     11.73520462770877
  H   -0.01002196189363     14.99790167400245     10.66541473137810
  H   1.69392141824232     15.48068641245749     10.64480755926998
  H   0.48991908940261     16.44567479431433      9.77636248146411
  H   2.52267780783782     17.38980612150478     12.06725763454356
  H   1.35762297367423     18.48416896637555     12.83545631207645
  H   1.48323824664286     18.41778288051170     11.06724516233589
  H   3.30234515637348     17.95528431424816     16.65515966034890
  H   1.93855281824218     16.82362072616660     16.72396858070464
  H   2.56490226278624     17.35441504539020     15.15812355059441
  H   4.82222164858549     16.50670653885556     14.32649431856173
  H   5.82030951390123     15.47475893813244     15.36284190847582
  H   5.56440176558620     17.17591752166267     15.79256538979670
  H   5.03737006373292     14.85314703185559     17.68179391299280
  H   3.39735686637693     15.25025516257977     18.21700396664970
  H   4.63610087930761     16.51982966630919     18.10850252927269
  H   2.98657750967190     10.27896777021252     15.09318097986815
  H   2.54196897044893     11.29348867489282     16.47827414662613
  H   3.56674562870441      9.87496558569882     16.71954787487498
  H   5.96773831292103      9.89264440217274     15.95638865882971
  H   6.64061173463543     11.30398066259425     15.11915211700266
  H   5.47050468917889     10.25637342273010     14.30137291303589
  H   4.19792211924328     12.68062118519266     17.65231491606010
  H   5.87595973786688     12.82579656044583     17.06399442525246
  H   5.33207408454560     11.33724031754151     17.84677796775865
  H   1.69072056713535     13.22363393626941     10.59186814891567
  H   1.13708455623340     11.62140407260136     11.08668262461626
  H   2.29261844965247     11.78977375744348      9.74670962508241
  H   5.21899902416807     12.81648406682444     11.87122728762362
  H   4.11609224814538     13.93787782057221     11.06316394470850
  H   4.68877505173889     12.49168345851394     10.20971834714146
  H   3.86253265515762     10.18967590206418     10.88271517232636
  H   2.74655883481718     10.00602914174058     12.24895938600102
  H   4.42932649399612     10.48879929137233     12.52827834058368
  H   -1.84133829025559     16.63061636404664     17.81970554242669
  H   -0.99804118573343     16.56405000045372     16.25921166403987
  H   -0.33189728203098     15.71240677850460     17.66548038452744
  H   -2.89606730712188     14.49698043879576     18.77188172721563
  H   -1.40339994543803     13.57146276801219     18.51116255123758
  H   -2.93843097384581     13.01577041315109     17.80638240623311
  H   -3.95094464155185     14.23466052224321     15.81912448394679
  H   -3.23703553000949     15.75397997802100     15.25407700602906
  H   -4.00945447508603     15.67831008719514     16.84784118284769
  H   -1.06838509955248      9.54603381181655     17.42396365061972
  H   -2.50842986998158     10.57650064305060     17.33763488876027
  H   -0.88928366657014     11.30271333986571     17.46239096446169
  H   -1.71357853903139      8.36149619456295     15.27995021912432
  H   -2.02251932059532      9.28398451934818     13.80355133592725
  H   -3.17896310855197      9.35231238242802     15.14859200485689
  H   0.68444503983070     11.25479611886862     15.45126973786082
  H   0.25943698405560     10.32292494535758     14.02097213549056
  H   0.58206818595433      9.49022598429268     15.55958929480622
  H   -3.88869006045867     11.01369227206745     10.69752432089975
  H   -3.41100560226474     10.53062994973455     12.32929273732360
  H   -2.20699139500410     10.55688245819507     11.02582184185156
  H   -4.82494720696432     13.18625390165320     11.60164798465525
  H   -3.82278838149488     14.24630266113599     12.61219487709012
  H   -4.36725427243848     12.68311496052635     13.23830802669364
  H   -1.41693439729441     12.85450945479350     10.07652601568543
  H   -2.16104559809800     14.33782566146440     10.70668569912390
  H   -3.11782565296172     13.21450290607905      9.73483391599892
  Br  1.37641983811308     12.94069103629227     18.79596147966034
107
#Iron(I) Hypothetical Bidentate Complex; Configuration B1
  C   13.68700135329632      6.92744087254609     10.99272440125044
  C   15.00021338638389      6.15472872749060     11.14682503935195
  C   16.04909023999572      7.03293956044782     11.82828760236770
  P   15.64176257153083      5.72746644805622      9.42917785003768
  P   17.70150494800430      4.92245029230496      9.42237196252882
  P   18.29346411984005      4.05978692443684     11.38671906507720
  C   18.71826339399542      2.26685247386156     10.95220205250151
  C   19.50614852548815      1.73799768673020     12.15733691437481
  Fe  15.25000888881848      6.96309361851628      7.60827843785488
  P   14.80683866623322      4.85400136252944      6.84792960213835
  C   15.89720662424858      3.97158080341433      5.57690926781368
  C   15.86774313883231      2.45946190631730      5.81376346347191
  C   15.75612804908343      7.44291639623668      5.99222706233669
  C   16.24674997157390      8.24274310055435      8.28727442806796
  P   14.91954581231693      3.74392828339371      8.76257508698331
  P   12.69164373895416      3.90248816742840      8.76262613299953
  C   12.25841881580423      2.11717945046460      9.25739793211787
  C   12.59473993763046      2.00858046195603     10.74926356242773
  P   12.85531282896556      3.80116797357259      6.55231314371345
  C   11.48777372065429      4.87527705984522      5.82247328495302
  C   11.45921938254580      6.31135841700862      6.32146726040736
  P   19.12739150272520      6.57700861506841      9.78043951096617
  C   20.20356609040408      6.56259447809773      8.21492007490786
  C   19.41943868277966      7.31988109925152      7.13948239564493
  P   20.20465564360369      5.12944133269974     11.07304463290816
  C   20.53264184650620      6.05548763343951     12.68708074442844
  C   19.31954501619268      6.75139064846302     13.29517738777007
  C   14.75542615092631      4.87644579553690     11.94699346405886
  C   17.33448969505871      4.47246970322023      5.70772289819308
  C   15.34417081334017      4.28789419862582      4.18330439013049
  C   11.67833642436624      4.84665167612421      4.30086362654879
  C   10.17259657036860      4.17570114470121      6.18890526981600
  C   13.00800892903887      1.03576156116618      8.48071130902857
  C   10.74903552723151      1.96183575808056      9.04508840380765
  C   20.57419680790104      5.16687762200532      7.71807872971078
  C   21.47907751355409      7.32809110102709      8.58528497289642
  C   21.61369204404313      7.09040198924834     12.35455496919543
  C   21.07688421387872      5.00284075377506     13.66069238867791
  C   19.53415254495569      2.10262386738397      9.67187247079519
  C   17.38076075762162      1.53130334242282     10.81307453792308
  H   13.26511222426115      7.08903557702715     11.99022707714433
  H   12.96056629151588      6.37285316637535     10.39547932422208
  H   13.85080652512672      7.89972964283903     10.52933494216074
  H   15.66378963852686      4.28004144579645     12.04672915146840
  H   13.97903318741123      4.26836198896349     11.47976276211573
  H   14.41029956894686      5.14554622454603     12.95073513389219
  H   16.28382151427768      7.91868384743157     11.23494656241578
  H   16.97004762441307      6.47721861092820     11.99913100278273
  H   15.66452508974953      7.36340337326775     12.79854732778431
  H   17.97175687330360      3.90181239021901      5.02494832485280
  H   17.70152280109478      4.33152533586694      6.72543270267788
  H   17.42302704914600      5.52819583244819      5.45606849560243
  H   15.30827729112583      5.36214467782103      3.99036004450629
  H   14.34417085122782      3.86825057804099      4.05194446854800
  H   15.99759527395727      3.83355874659201      3.43252332154067
  H   14.85325828284303      2.06179120332258      5.75191007030121
  H   16.28424958882660      2.20417516424973      6.79140524330927
  H   16.47650612755924      1.97124748271446      5.04642852298790
  H   10.83146078755702      5.35035623446042      3.82433281078158
  H   11.72635238836126      3.82341310937142      3.91959588579144
  H   12.58851683094355      5.37210969399012      4.00467908748143
  H   9.34834420846696      4.69090432959374      5.68533687822856
  H   9.98877576872410      4.22006903109140      7.26521230034667
  H   10.16398664262149      3.12910488383478      5.87242431943066
  H   12.36509739440880      6.84224761001502      6.03182973490148
  H   11.36481509421071      6.35151876295936      7.40756304766986
  H   10.60208872423342      6.83388704216274      5.88235717625823
  H   12.69142698699698      0.05023297596977      8.83935901485752
  H   14.08844949835128      1.11763606461610      8.62621819821929
  H   12.79973612610949      1.09685754866977      7.41066239516419
  H   10.49598620210615      1.99048018665837      7.98339670272385
  H   10.18658458125817      2.74652863146159      9.55810803773518
  H   10.42464893602740      0.99400150418301      9.44129136862916
  H   12.27623249565540      1.03010326337847     11.12309002249028
  H   12.08697151475427      2.77906576260764     11.33540813032475
  H   13.67216683070289      2.09422585873574     10.91744400767653
  H   21.19133990074770      5.25279571349476      6.81699476204841
  H   19.68748376210507      4.58399285474774      7.46598660055840
  H   21.14339186396302      4.62071731458316      8.47295954295521
  H   22.05294468638313      6.79043706447565      9.34535731652111
  H   21.25411983332160      8.32975974201458      8.96135261889892
  H   22.11173526265423      7.42883647724001      7.69743528745081
  H   19.23905582996308      8.35514951729718      7.43635551768777
  H   18.45211537764289      6.84825949010671      6.95268060621772
  H   19.98850594429054      7.32078856244126      6.20416106448821
  H   21.23344178278776      7.84015262154870     11.65538452434548
  H   22.49722611838943      6.62076838952317     11.91375115672239
  H   21.92066150668332      7.60761534154587     13.26943833693399
  H   21.38066830653200      5.48812729385217     14.59412933523020
  H   21.94497703961091      4.48327357287079     13.24599310825006
  H   20.31105921683824      4.26009025437759     13.90135715481420
  H   19.61597528766213      7.26744738767909     14.21526279560497
  H   18.53903123848999      6.02985062856136     13.54598485048305
  H   18.90680886785055      7.49178704930968     12.60695316705876
  H   19.74792711562264      1.04069867890244      9.50716114634644
  H   20.48346866608949      2.63831477630454      9.73719725007228
  H   18.98396849342733      2.47938213748463      8.80634543559196
  H   16.78525185662011      1.95406827977709      9.99883386027020
  H   16.79290525754674      1.58856108964052     11.73321883820397
  H   17.56435231306481      0.47620490260018     10.58442268645065
  H   18.93802175154700      1.84791045094916     13.08499751148037
  H   20.45608026056817      2.26879893813888     12.26821656905932
  H   19.73047652979515      0.67573017794738     12.01473712032897
  C   13.71440939838096      7.79331303770421      7.90484246740918
  O   12.83766092347990      8.53135000794917      8.07812599962736
  O   16.82339263284237      9.14621589950310      8.72559991664786
  O   16.07072627160490      7.81026925777010      4.93675012503451
