41
27.4
B          0.22580       -0.50450        1.02370
C         -3.36130        0.87760        1.31490
C         -2.41560       -0.19720        1.36240
C         -2.63720        2.09110        1.05620
C         -1.08940        0.33380        1.13990
C         -1.24730        1.75970        0.94750
O          0.09110       -1.86620        1.19860
O          1.39400        0.20110        0.80410
H         -4.43910        0.78620        1.40480
H         -2.65090       -1.24720        1.49940
H         -3.07380        3.07490        0.91570
H         -0.44510        2.45150        0.71330
Fe        -2.32960        0.73810       -0.44980
B          0.22220        0.20330       -2.30170
O          0.72080       -1.08210       -2.20070
O          0.93800        1.36250       -2.51970
C         -3.60550       -0.05960       -1.83990
C         -2.31010       -0.66500       -1.93330
C         -3.44900        1.35260       -2.05190
C         -1.33050        0.36460       -2.20800
C         -2.05790        1.61250       -2.27320
H         -4.53390       -0.56790       -1.59940
H         -2.08690       -1.71550       -1.77930
H         -4.23850        2.09550       -1.99990
C          1.05480       -2.86560        0.82220
H          0.54340       -3.83470        0.86700
H          1.90780       -2.87750        1.51290
H          1.40790       -2.69300       -0.20120
H         -1.60760        2.58800       -2.42240
C          2.35080        1.53260       -2.30860
H          2.54720        2.61140       -2.31810
H          2.93350        1.05440       -3.10660
H          2.64650        1.12230       -1.33600
C          2.03790       -1.48880       -2.60890
H          2.05400       -2.58500       -2.59510
H          2.80640       -1.10860       -1.92470
H          2.25750       -1.13900       -3.62680
C          2.72020       -0.31350        1.01170
H          3.40930        0.53600        0.93700
H          2.98540       -1.06000        0.25310
H          2.81290       -0.76480        2.00890


41
13.5
B                  0.34790800   -0.26292200    1.07276800
C                 -3.48230000    0.09739200    1.11496600
C                 -2.27678100   -0.66827000    1.01594400
C                 -3.11534700    1.46641800    1.34175300
C                 -1.13861500    0.21320400    1.17831800
C                 -1.68503400    1.54211400    1.37501300
O                  0.55946000   -1.62392400    1.19193800
O                  1.45529200    0.53696900    0.88703600
H                 -4.49221200   -0.27900100    0.98902900
H                 -2.21185600   -1.73109900    0.81073700
H                 -3.79821900    2.30587500    1.42255200
H                 -1.11720200    2.45449900    1.50524100
Fe                -2.31289000    0.79059500   -0.41298000
B                  0.24684900    0.10398400   -2.27122300
O                  0.38595800   -1.26836700   -2.28916800
O                  1.23730900    1.05648900   -2.38346700
C                 -3.55625300    0.71957400   -2.03022100
C                 -2.42855900   -0.14380100   -2.22305900
C                 -3.06143600    2.05425400   -1.83265900
C                 -1.21820200    0.64375400   -2.15716200
C                 -1.63067400    2.00763800   -1.90650300
H                 -4.59653000    0.41331300   -1.98830300
H                 -2.46597700   -1.21888300   -2.36192600
H                 -3.66344800    2.93095500   -1.61654900
C                  1.88553600   -2.17654500    1.11379600
H                  1.77975400   -3.25953000    0.97949500
H                  2.43915400   -1.97324500    2.04190100
H                  2.44418500   -1.75176300    0.26989600
H                 -0.95935600    2.84839300   -1.76820500
C                  2.65081400    0.83119500   -2.23213000
H                  3.12933400    1.81737600   -2.21400900
H                  3.05386000    0.25172500   -3.07209900
H                  2.85623300    0.31418100   -1.28678700
C                  1.56570800   -2.00034100   -2.66061300
H                  1.29021000   -3.06134000   -2.68041600
H                  2.37403500   -1.85453900   -1.93397000
H                  1.91412100   -1.69932200   -3.65805800
C                  1.36773300    1.96006900    0.70183000
H                  2.34013300    2.29797700    0.32705000
H                  1.15598700    2.45497000    1.65965600
H                  0.58741800    2.20587800   -0.02731400


41
20.8
B                  0.43088700   -0.12896900    0.90733000
C                 -3.34268100    0.64612100    1.35186100
C                 -2.24241300   -0.26698600    1.31126000
C                 -2.82901200    1.96634100    1.13268100
C                 -1.01216900    0.47058900    1.07350400
C                 -1.41119700    1.86355200    0.96106400
O                  0.71374000   -1.45200400    0.61799400
O                  1.60657600    0.58143400    1.07337700
H                 -4.38636100    0.37837800    1.47958900
H                 -2.32917100   -1.33917400    1.42771300
H                 -3.41484400    2.87633300    1.05555800
H                 -0.75890500    2.69496900    0.72836700
Fe                -2.36920600    0.76248400   -0.45101700
B                  0.09369300   -0.02136200   -2.31491600
O                  0.36555900   -1.34503200   -2.58078100
O                  0.97780900    1.01960300   -2.13100600
C                 -3.73960500    0.24174000   -1.88169800
C                 -2.54361000   -0.53380100   -2.02997300
C                 -3.38179900    1.62832800   -1.99850900
C                 -1.42571400    0.36111400   -2.23624000
C                 -1.96619800    1.70131500   -2.21052000
H                 -4.73238100   -0.14478100   -1.67503600
H                 -2.47800400   -1.61453200   -1.96704600
H                 -4.05622800    2.47161800   -1.89046100
H                 -1.38116800    2.61089400   -2.29234100
C                  2.41425300    0.94917500   -2.15144400
H                  2.78293700    1.97632900   -2.04455300
H                  2.77770400    0.53495900   -3.10078600
H                  2.77981900    0.34840900   -1.31091100
C                  1.64617200   -1.99634100   -2.49075900
H                  1.46545300   -3.06933500   -2.62610300
H                  2.09330400   -1.82621300   -1.50475400
H                  2.32424100   -1.64535200   -3.27896100
C                  1.68350800    1.97856500    1.37111200
H                  2.71266500    2.18729400    1.68815900
H                  0.99015800    2.25694400    2.17654300
H                  1.45660800    2.57251700    0.47429000
C                 -0.26392300   -2.45712600    0.32564100
H                  0.24928400   -3.26158800   -0.21380600
H                 -1.06674400   -2.05229500   -0.29944800
H                 -0.68523900   -2.86121200    1.25782800


41
Most preferred isomer
B                  0.20819200   -0.23574400    0.99310800
C                 -3.58819900    0.50990300    1.29804000
C                 -2.50943200   -0.43071800    1.23742900
C                 -3.02884600    1.83074300    1.25120700
C                 -1.25637600    0.29321800    1.15931900
C                 -1.60603000    1.70006100    1.16771900
O                  0.58658400   -1.51744100    0.65915800
O                  1.21186200    0.68744200    1.21319400
H                 -4.64479000    0.26413200    1.32255200
H                 -2.62755500   -1.50663700    1.22443500
H                 -3.58876400    2.75995200    1.23189200
H                 -0.89600300    2.51555000    1.08704500
Fe                -2.49888700    0.76534500   -0.41461100
B                 -0.00606400   -0.04050800   -2.27298400
O                  0.16562600   -1.37234400   -2.59627600
O                  1.12750800    0.71515500   -2.06966000
C                 -3.81939900    0.34175000   -1.92004900
C                 -2.62603400   -0.43545000   -2.06272400
C                 -3.44630600    1.72728500   -1.95132200
C                 -1.48869500    0.45545100   -2.18327900
C                 -2.02411000    1.79994400   -2.10724800
H                 -4.82108600   -0.04559200   -1.76544800
H                 -2.56635600   -1.51798200   -2.04861500
H                 -4.11572500    2.57217900   -1.82712300
H                 -1.45131000    2.71810000   -2.13392600
C                 -0.35336200   -2.55758300    0.34364800
H                  0.20955100   -3.36974300   -0.12999800
H                 -1.11637800   -2.18870500   -0.35069600
H                 -0.82942800   -2.93168400    1.26095700
C                  2.58715200    0.34198600    0.96023000
H                  3.18925100    1.22964000    1.18744700
H                  2.71774900    0.06170100   -0.09301400
H                  2.90363900   -0.49349300    1.60029500
C                  1.47958600   -1.96245400   -2.57647400
H                  1.36269000   -3.01788500   -2.84936000
H                  1.91332100   -1.88226800   -1.57132100
H                  2.14168600   -1.46447300   -3.29861300
C                  1.08973000    2.09471500   -1.66941600
H                  2.09669000    2.36052500   -1.32855200
H                  0.37697300    2.23783200   -0.84971400
H                  0.81434300    2.73129400   -2.52205200


41
16.0
B                  0.14719500   -0.49996500    0.94863500
C                 -3.70968700   -0.08668200    0.99049800
C                 -2.53002700   -0.86875400    0.77103700
C                 -3.29814100    1.22003000    1.41442500
C                 -1.35878900   -0.06160200    1.05647500
C                 -1.86757600    1.24159700    1.44900100
O                  0.59315000   -1.79894600    1.10745200
O                  1.21147500    0.36114000    0.75429600
H                 -4.73036600   -0.40971300    0.81411200
H                 -2.52241500   -1.88563100    0.39924000
H                 -3.95236700    2.05953200    1.62525500
H                 -1.26802900    2.10299700    1.71527900
Fe                -2.52283800    0.77296300   -0.42888200
B                  0.04357600    0.29268700   -2.29078600
O                  0.19909500   -1.06597500   -2.11506200
O                  1.16167500    1.03768900   -2.59862800
C                 -3.75696200    0.85863800   -2.05356900
C                 -2.60677000    0.04957000   -2.32630200
C                 -3.29871100    2.17298000   -1.70214900
C                 -1.41399800    0.85441900   -2.16341600
C                 -1.86716700    2.17297800   -1.77157400
H                 -4.78889700    0.52337000   -2.05659200
H                 -2.61419900   -1.00472300   -2.58008900
H                 -3.92276100    3.00633900   -1.39648800
H                 -1.23314200    3.01863800   -1.53198100
C                 -0.25392500   -2.92393900    1.36395900
H                  0.38155100   -3.72743000    1.75645600
H                 -0.72947400   -3.26625200    0.43312400
H                 -1.03348500   -2.68246300    2.09929900
C                  1.50542600   -1.66870500   -2.17922500
H                  1.36736600   -2.74889600   -2.05437500
H                  2.13670900   -1.28182600   -1.36939000
H                  1.98338500   -1.46334900   -3.14752000
C                  1.10676300    2.43522700   -2.92633400
H                  2.01275500    2.67274300   -3.49647600
H                  1.09006600    3.03895200   -2.00862800
H                  0.21909800    2.66832300   -3.52894500
C                  1.08093700    1.77156800    0.54690400
H                  1.97652200    2.10893600    0.01307000
H                  1.01788900    2.29355800    1.51304800
H                  0.18838800    2.00277500   -0.04625300


41
25.8
B                  0.08058800   -0.63170300    0.96388500
C                 -3.75378300   -0.04749800    0.95557900
C                 -2.61013800   -0.88208300    0.74852900
C                 -3.28665500    1.23725700    1.38839800
C                 -1.40575900   -0.12973000    1.04873000
C                 -1.85746100    1.19356200    1.43815300
O                  0.45714600   -1.95389600    1.11894000
O                  1.18215300    0.17655000    0.76608000
H                 -4.78624100   -0.32282100    0.76844300
H                 -2.64833800   -1.90363900    0.39119900
H                 -3.90318200    2.10703200    1.58910600
H                 -1.22063500    2.02656000    1.70850700
Fe                -2.51479700    0.76955400   -0.44794100
B                  0.03138800    0.34184600   -2.45433100
O                  0.39598900   -0.98937500   -2.42869300
O                  1.11047400    1.14561300   -2.77574500
C                 -3.76125300    1.02176100   -2.05133300
C                 -2.66584700    0.16765400   -2.39395700
C                 -3.22395200    2.28103100   -1.62512700
C                 -1.42018400    0.88645800   -2.19924200
C                 -1.79809300    2.20142100   -1.71454400
H                 -4.81014400    0.74495900   -2.06061400
H                 -2.75965500   -0.85761200   -2.72952300
H                 -3.79306200    3.12571300   -1.25177500
H                 -1.11687800    2.99359400   -1.42942900
C                 -0.43692600   -3.01581500    1.47406800
H                  0.16541900   -3.81076200    1.93055900
H                 -0.93214400   -3.41387800    0.57652900
H                 -1.20044900   -2.67841500    2.18748400
C                  1.02860900    2.55600900   -3.01440000
H                  1.88973300    2.83249100   -3.63501300
H                  1.08150500    3.10747600   -2.06452100
H                  0.09984900    2.82347000   -3.53561000
C                  1.11796600    1.58623800    0.51671100
H                  2.01956700    1.86300200   -0.04130700
H                  1.09656300    2.13711500    1.46830000
H                  0.22832300    1.84231800   -0.06889600
C                 -0.48079300   -2.06362000   -2.06700600
H                  0.14037300   -2.87853800   -1.67838200
H                 -1.03028700   -2.41659200   -2.95180000
H                 -1.19619100   -1.74700800   -1.30031400


41
24.5
 B                 -4.56732200    2.30992600    1.74458100
 C                 -0.83224600    1.45857100    1.31580900
 C                 -2.19982900    1.06400500    1.48232500
 C                 -0.76575000    2.88842900    1.43442300
 C                 -3.00423000    2.24572800    1.71241300
 C                 -2.09368800    3.37078400    1.67932400
 O                 -5.22682400    1.09658200    1.71506300
 O                 -5.12705300    3.57084300    1.79794400
 H                 -0.00026900    0.80008700    1.08830200
 H                 -2.58367600    0.05267400    1.40227400
 H                  0.12532500    3.49647600    1.31618300
 H                 -2.38370700    4.41174800    1.77492500
 Fe                -2.03090200    2.35367000   -0.08502800
 B                 -0.10144500    0.76739400   -1.96652300
 O                 -0.39425400   -0.58163500   -2.01616600
 O                  1.14752700    1.35610200   -1.96277200
 C                 -3.49267100    2.54182600   -1.50950100
 C                 -2.71256700    1.35954100   -1.72676500
 C                 -2.60569300    3.67104600   -1.54462000
 C                 -1.32658400    1.73856200   -1.90578900
 C                 -1.28066400    3.18090300   -1.78952400
 H                 -4.55765500    2.57609900   -1.30400100
 H                 -3.08544000    0.34108200   -1.71282300
 H                 -2.88500200    4.70557900   -1.37312900
 H                 -0.37866100    3.78205500   -1.83224700
 C                 -6.61278400    0.89368400    1.38563100
 C                 -6.51245800    3.87335800    2.03980500
 C                  0.51611100   -1.65443600   -1.71425500
 H                 -0.09309500   -2.54393300   -1.51366100
 H                  1.11746500   -1.42402400   -0.82509900
 H                  1.18199600   -1.85882200   -2.56288400
 H                 -6.73142900   -0.16929400    1.14371500
 H                 -6.90381100    1.49408300    0.51377200
 H                 -7.26233200    1.14355000    2.23469500
 H                 -6.56882400    4.94123200    2.28231400
 H                 -6.90268200    3.29215200    2.88556400
 H                 -7.12110200    3.67458800    1.14799800
 C                  2.39538100    0.69320100   -2.23296800
 H                  3.13639500    1.47603600   -2.43410300
 H                  2.31492900    0.04075500   -3.11228500
 H                  2.72311900    0.10169100   -1.36811700
 
 
41
12.4
B         -4.50680        2.36830        1.73210
C         -0.71970        1.74790        1.36480
C         -2.05930        1.27250        1.54770
C         -0.75020        3.18370        1.40610
C         -2.94200        2.40860        1.70860
C         -2.10880        3.58860        1.61750
O         -5.08090        1.11290        1.75810
O         -5.15010        3.58920        1.72190
H          0.15530        1.13440        1.17610
H         -2.37490        0.23530        1.52000
H          0.09880        3.84440        1.26420
H         -2.46790        4.61150        1.65400
Fe        -1.96460        2.48060       -0.08770
B         -0.07170        0.73720       -1.87760
O         -0.41580       -0.58880       -2.07090
O          1.26500        1.02100       -1.69090
C         -3.44600        2.53150       -1.50690
C         -2.63580        1.36120       -1.65420
C         -2.59210        3.67760       -1.62920
C         -1.25740        1.75930       -1.86580
C         -1.25470        3.21110       -1.84840
H         -4.50890        2.55030       -1.29010
H         -2.97710        0.33580       -1.56630
H         -2.89610        4.71450       -1.53030
H         -0.38630        3.84990       -1.95060
C          1.74980        2.33990       -1.39220
C         -6.44760        0.80000        1.43380
C         -6.55460        3.80850        1.94500
H          2.78680        2.23670       -1.05130
H          1.14390        2.80550       -0.60500
H          1.72560        2.97090       -2.29190
C          0.58330       -1.62330       -1.99460
H          0.07060       -2.57950       -2.15170
H          1.06990       -1.62150       -1.00890
H          1.35030       -1.48330       -2.76930
H         -6.48990       -0.27740        1.23420
H         -6.77540        1.34350        0.53800
H         -7.11700        1.03710        2.27090
H         -6.68310        4.87900        2.14450
H         -6.91170        3.23630        2.81120
H         -7.14160        3.53500        1.05850
 
 
41
25.8
 B                 -4.47160300    2.56505800    1.69647200
 C                 -0.74405200    1.61600200    1.19564300
 C                 -2.10322700    1.25191700    1.45605200
 C                 -0.67755300    3.04471400    1.09645000
 C                 -2.91361400    2.45572100    1.53608100
 C                 -1.99698700    3.55934900    1.30647800
 O                 -5.38131000    1.57043400    1.38724800
 O                 -5.12144700    3.69173800    2.17231700
 H                  0.08096500    0.92679400    1.04977400
 H                 -2.46388000    0.23586000    1.55653700
 H                  0.20468100    3.62840500    0.85590900
 H                 -2.26998200    4.60550200    1.24403900
 Fe                -1.98326100    2.30195300   -0.28985700
 B                  0.04100300    0.62918300   -1.99504600
 O                 -0.18588100   -0.72898800   -1.89934800
 O                  1.25432700    1.28301900   -2.05530900
 C                 -3.44289700    2.25907000   -1.73026200
 C                 -2.59878000    1.10467000   -1.82558900
 C                 -2.61708900    3.42424300   -1.88038300
 C                 -1.23457000    1.53660400   -2.03579500
 C                 -1.26642200    2.98284600   -2.06939600
 H                 -4.50903100    2.25747100   -1.52889900
 H                 -2.91429200    0.07276000   -1.71755600
 H                 -2.95127300    4.45452100   -1.81509900
 H                 -0.39637700    3.62368300   -2.16402500
 C                  0.77860900   -1.72752800   -1.51997100
 H                  0.21663900   -2.63626100   -1.27363300
 H                  1.34959400   -1.40907600   -0.63797600
 H                  1.46968400   -1.94477700   -2.34463900
 C                  2.54571700    0.66863700   -2.21462600
 H                  3.25421700    1.47187800   -2.44900600
 H                  2.53925100   -0.05622200   -3.03914000
 H                  2.86194700    0.16868100   -1.29001600
 C                 -5.03133400    0.29480300    0.83413600
 H                 -5.92533000   -0.10411500    0.33903100
 H                 -4.72695800   -0.39525200    1.63479000
 H                 -4.21576700    0.38929300    0.10930000
 C                 -4.46420800    4.82750500    2.74986400
 H                 -5.17374800    5.29934400    3.44109500
 H                 -4.19293400    5.55089000    1.96728700
 H                 -3.55952200    4.53376900    3.29876600


41
0.1
 B                 -4.41425000    2.44880200    1.82521400
 C                 -0.62707700    1.72483200    1.38817900
 C                 -1.95886000    1.24479200    1.60831500
 C                 -0.66552900    3.15939700    1.38709700
 C                 -2.85122400    2.38061900    1.75176600
 C                 -2.02006000    3.56064400    1.61429000
 O                 -5.29748700    1.41496900    1.59825500
 O                 -4.95160500    3.68711300    2.12601300
 H                  0.24687600    1.10852100    1.20464100
 H                 -2.24325900    0.20038800    1.62817300
 H                  0.17495600    3.82144500    1.20773200
 H                 -2.38811600    4.58040700    1.62736600
 Fe                -1.90707400    2.40554000   -0.06221900
 B                  0.02363400    0.71739700   -1.87808200
 O                 -0.28063300   -0.62062800   -2.05151700
 O                  1.35327400    1.04882400   -1.72712000
 C                 -3.40810700    2.38955700   -1.46123400
 C                 -2.55528300    1.25042900   -1.61513200
 C                 -2.59957300    3.56613200   -1.60186200
 C                 -1.19664500    1.69827000   -1.84695200
 C                 -1.24842200    3.14874500   -1.83653000
 H                 -4.46765800    2.36849100   -1.22843700
 H                 -2.85438000    0.21206700   -1.52785100
 H                 -2.94044200    4.59128100   -1.50203200
 H                 -0.40613000    3.81925400   -1.95171500
 C                  0.75503600   -1.62032200   -1.99730400
 H                  0.27046700   -2.59443900   -2.13206000
 H                  1.27006400   -1.59370600   -1.02660400
 H                  1.49328400   -1.46074600   -2.79571900
 C                 -4.87775000    0.10074100    1.19637900
 H                 -5.77011500   -0.43543900    0.85273100
 H                 -4.43625300   -0.43791700    2.04663100
 H                 -4.14413400    0.16087400    0.38309000
 C                 -6.37787500    3.88783500    2.12130700
 H                 -6.55561200    4.94508900    2.35044000
 H                 -6.86265900    3.25835200    2.88073700
 H                 -6.80102300    3.64575700    1.13612600
 C                  1.79950200    2.38807200   -1.45948300
 H                  2.84988900    2.32627200   -1.15166800
 H                  1.20338300    2.84101600   -0.65763600
 H                  1.72297100    3.00667100   -2.36472300


41
14.6
 B                 -4.43245300    2.62071100    1.89628200
 C                 -0.63145300    1.93592300    1.51473700
 C                 -1.95407000    1.44816400    1.76953800
 C                 -0.69686300    3.36514200    1.40907500
 C                 -2.86781300    2.57394200    1.82744000
 C                 -2.05897600    3.75591100    1.60219900
 O                 -5.29740900    1.55362800    1.78299300
 O                 -4.99099500    3.87392800    2.06636400
 H                  0.25384600    1.32419600    1.37703400
 H                 -2.21732500    0.40279400    1.86727800
 H                  0.13132800    4.02906200    1.18540000
 H                 -2.44639000    4.76656700    1.53983200
 Fe                -1.92334500    2.48064300    0.01580400
 B                 -0.01737000    0.65285300   -1.78543100
 O                 -0.09545900   -0.70121500   -2.06387600
 O                  1.29474500    1.03114900   -1.56853800
 C                 -3.45177700    2.38231600   -1.34275800
 C                 -2.62538000    1.21580800   -1.41545100
 C                 -2.62539300    3.52343900   -1.60470700
 C                 -1.26237600    1.60888000   -1.72501200
 C                 -1.29078400    3.05791600   -1.83395300
 H                 -4.50497700    2.40131400   -1.08309800
 H                 -2.96270900    0.20528400   -1.22441000
 H                 -2.94339600    4.56043300   -1.58745200
 H                 -0.43911500    3.69591100   -2.03377900
 C                 -4.85634400    0.20879000    1.53554400
 H                 -5.74410900   -0.38459100    1.28783100
 H                 -4.37806700   -0.21025600    2.43187600
 H                 -4.14767300    0.18170000    0.69869800
 C                 -6.42069900    4.04741200    2.05100700
 H                 -6.61682300    5.11926000    2.17117300
 H                 -6.88967500    3.49085700    2.87455500
 H                 -6.84414400    3.69730600    1.09903500
 C                  1.70929100    2.35705200   -1.21573300
 H                  2.70082800    2.27809600   -0.75332900
 H                  1.00674800    2.81507900   -0.51137800
 H                  1.78213100    2.98521900   -2.11563000
 C                 -1.27798500   -1.37928200   -2.50728500
 H                 -0.95556600   -2.25834000   -3.07912700
 H                 -1.89666800   -0.73482900   -3.14598200
 H                 -1.87334000   -1.71297100   -1.64486700


41
27.0
 B                 -4.45772000    2.40794500    1.77708100
 C                 -0.68589000    1.62863100    1.39970600
 C                 -2.05373800    1.22101700    1.49814700
 C                 -0.63581000    3.05016900    1.57482400
 C                 -2.88657600    2.38711400    1.73628200
 C                 -1.97322300    3.51706300    1.77522100
 O                 -5.23701300    1.31074700    2.10033400
 O                 -5.25229300    3.50316100    1.49221600
 H                  0.15475000    0.98084000    1.17595100
 H                 -2.40661400    0.20766000    1.35479200
 H                  0.25218500    3.67137100    1.52831300
 H                 -2.25092400    4.55415500    1.91400800
 Fe                -1.83842400    2.55356600   -0.01959200
 B                 -0.03304200    0.74444800   -1.91128400
 O                 -0.24830900   -0.55015700   -2.35079300
 O                  1.29311800    0.92768500   -1.56542600
 C                 -3.25833000    2.83731500   -1.46905400
 C                 -2.57910300    1.59070500   -1.64700100
 C                 -2.28101600    3.88396800   -1.52640300
 C                 -1.15791600    1.83813000   -1.81764700
 C                 -1.00052000    3.28059000   -1.73334500
 H                 -4.31735700    2.96054700   -1.27004700
 H                 -3.05275100    0.61852200   -1.59876700
 H                 -2.46888000    4.94480800   -1.39991000
 H                 -0.06578300    3.82281700   -1.79743700
 C                 -4.73300700    0.06913200    2.61007800
 H                 -5.53990100   -0.39762800    3.18852100
 H                 -3.86089300    0.22434700    3.25910700
 H                 -4.45408100   -0.59874600    1.78216000
 C                  1.84190800    2.14562800   -1.04629400
 H                  2.78247200    1.89168300   -0.54237500
 H                  1.15577600    2.61682900   -0.33408900
 H                  2.05237800    2.84806900   -1.86591300
 C                 -1.46661700   -1.02277700   -2.94049700
 H                 -1.20914500   -1.87262500   -3.58470800
 H                 -1.95244500   -0.24268600   -3.54168300
 H                 -2.16176900   -1.36378400   -2.15960500
 C                 -4.75924500    4.78832800    1.09290900
 H                 -5.58540200    5.31733100    0.60230000
 H                 -3.91778700    4.69066500    0.39832000
 H                 -4.43796400    5.36321500    1.97369800


118
22-HHTP2-A2
 O                -13.40442000    6.82269400    2.71818300
 O                -11.00139900    8.04077700    2.18309600
 O                -14.12535300   -0.26420300    1.41738400
 O                -12.28178800   -1.61724800    1.03541800
 B                 -4.49914000    2.36427900    1.61097500
 C                 -0.90311600    1.18529600    2.15122600
 C                 -2.31173100    0.93629700    2.08818100
 C                 -0.68183100    2.57377400    1.85700900
 C                 -2.98553000    2.17976100    1.77157500
 C                 -1.95440100    3.18533500    1.61997300
 O                 -5.42776600    1.30698900    1.55090500
 O                 -5.15666000    3.60929300    1.58172300
 H                 -0.13344600    0.44339000    2.33519500
 H                 -2.79900500   -0.02160400    2.23396700
 H                  0.28376700    3.06201300    1.78042900
 H                 -2.12133700    4.22286700    1.35111000
 Fe                -1.64227300    1.64770100    0.30403000
 C                 -2.64353500    1.40056500   -1.47320200
 C                 -1.98912000    0.17388800   -1.06580300
 C                 -1.59414500    2.39393300   -1.59651600
 C                 -0.58432200    0.41147700   -0.93847800
 C                 -0.33946200    1.78565000   -1.27100800
 H                 -2.50215900   -0.75508700   -0.84473400
 H                 -1.72322600    3.43410100   -1.86592500
 H                  0.62026500    2.29026800   -1.23498300
 C                 -6.50546700    3.30814900    1.51126600
 H                 -9.00637700    6.36201200    1.66223400
 C                 -9.95713600    5.86202600    1.82562300
 H                 -7.98901000    0.25102300    1.43691000
 C                -12.45543600    4.70525200    2.20185700
 C                 -9.06059300    2.17682300    1.44583700
 H                 -9.75499700   -0.46147800    0.95288100
 H                 -7.41221200    5.23084200    1.58900600
 C                -11.36593700    3.86829300    1.85246000
 C                 -7.58440300    4.16169000    1.53094900
 C                -11.54971300    2.43326400    1.63175200
 C                 -6.66766700    1.91598800    1.48882800
 C                -11.86277600   -0.30787000    1.20107400
 H                -13.74795500    2.46618300    1.75189900
 C                -12.31315100    6.07250300    2.35811600
 C                -12.97768800    0.51035000    1.43042500
 C                -10.58597800    0.20165700    1.16788000
 C                -12.85555400    1.86447500    1.62628800
 C                 -7.91205100    1.33249700    1.44219700
 C                -10.07130900    4.45254000    1.71592500
 C                -10.40616800    1.59588000    1.40816100
 H                -13.45032400    4.30216600    2.35893600
 C                -11.04704300    6.66136700    2.12180600
 C                 -8.89598100    3.60112600    1.52987400
 H                -10.08749900    8.34636000    2.09056000
 H                -13.15799300    7.75995800    2.72600600
 C                -16.97386500   -2.57336700   -1.55028700
 C                -15.59748800   -2.33320500   -1.92435600
 C                -17.22419900   -3.98082900   -1.61942100
 H                -17.68016000   -1.81420300   -1.23242900
 C                -16.01085200   -4.63040200   -2.03085100
 C                -15.00740600   -3.62550700   -2.21135500
 Fe               -15.70958300   -3.58212000   -0.29949100
 C                -15.99110400   -2.85550200    1.58284300
 C                -14.58149000   -2.82159800    1.24544300
 H                -16.59766400   -1.99265700    1.83551500
 C                -16.44400600   -4.21127900    1.50119100
 C                -14.19281700   -4.18002800    0.93555500
 C                -15.33379100   -5.02888900    1.09788900
 H                -15.36791600   -6.09485700    0.90011100
 B                -13.67971300   -1.58225200    1.20198200
 H                -13.20752800   -4.49104700    0.60582100
 H                -17.46031700   -4.55425700    1.66275900
 H                -15.86667800   -5.70052500   -2.13376600
 H                -13.97285900   -3.79710100   -2.48778000
 C                -13.22162500    0.50152700   -1.87249600
 C                -14.42475100    1.16528200   -1.59735200
 O                -13.46726100   -0.85182700   -2.02683900
 O                -15.46182100    0.24680200   -1.58222900
 C                -12.02367400    1.16945600   -1.94618500
 C                -14.46606400    2.51997500   -1.36501800
 C                -12.02116000    2.57864200   -1.74446700
 C                -13.24675100    3.25621500   -1.42512400
 C                 -9.57560200    2.73340600   -2.30883400
 C                -10.77504100    3.33747900   -1.85442200
 C                -13.22377600    4.69193000   -1.13232100
 C                -14.40589200    5.39656600   -0.79118500
 C                 -8.37896700    3.42680700   -2.41008700
 C                -10.74933800    4.72280000   -1.51908800
 C                -11.98559100    5.40420100   -1.14544200
 C                -14.38978500    6.73868800   -0.44414400
 C                 -8.34531900    4.78732300   -2.00889800
 C                 -9.51088700    5.40711100   -1.58426200
 C                -11.99586300    6.77692300   -0.79844600
 C                -13.15819800    7.43365000   -0.43387000
 O                 -7.29193700    2.80683100   -2.97222900
 O                -15.56484700    7.35694300   -0.09329000
 H                -11.11286000    0.61126700   -2.13055300
 O                -13.19670300    8.75313900   -0.02713300
 H                -15.41475100    2.98847900   -1.12689100
 H                 -9.55022200    1.69469300   -2.62380400
 H                -15.37127500    4.90137200   -0.75736200
 H                -15.35981900    8.25275800    0.21761300
 H                -11.07666300    7.35404200   -0.77112900
 H                 -9.43925500    6.45721100   -1.31332200
 H                -12.32497900    9.00206200    0.31688300
 O                 -7.13840600    5.43816800   -2.10208500
 H                -18.15249300   -4.47632400   -1.35627100
 B                -14.85595800   -0.99608000   -1.84349800
 H                 -7.23789700    6.34313600   -1.77241100
 H                 -6.47682400    2.95650200   -2.44261400
 H                 -6.73201100    0.14113200   -2.55970500
 H                 -6.53367500   -0.71103200   -0.99215400
 C                 -6.31748800    0.21064800   -1.54652300
 H                 -6.77074600    1.06377000   -1.03352500
 H                 -3.81269700    4.29859300   -2.33558200
 H                 -5.03675100    4.71724700   -1.09611500
 C                 -4.26433300    4.00083100   -1.38040200
 H                 -3.49604800    3.94015700   -0.60404600
 O                 -4.91924000    2.71728700   -1.53131100
 B                 -4.20284100    1.52477000   -1.55499800
 O                 -4.88382800    0.33526400   -1.62292200
 H                  0.15739600   -0.30378400   -0.59907500


118
22-HHTP2-A1
 O                -13.56203300    6.79630000    2.17073600
 O                -11.06202000    7.92305300    2.01372600
 O                -14.30679000   -0.34840700    1.35617500
 O                -12.47345800   -1.76861100    1.33998800
 B                 -4.63308200    2.14517600    1.66079900
 C                 -0.99148900    0.98646800    1.55093600
 C                 -2.39562900    0.70643000    1.55063300
 C                 -0.81849500    2.40439500    1.69651100
 C                 -3.11477000    1.95430600    1.70658600
 C                 -2.11660000    3.00234600    1.78679500
 O                 -5.57255000    1.09578600    1.58506000
 O                 -5.28355400    3.39317600    1.74636800
 H                 -0.19734800    0.26060900    1.41259400
 H                 -2.85273000   -0.26968100    1.43029300
 H                  0.12844100    2.93329700    1.68909400
 H                 -2.32576300    4.06352800    1.86844100
 Fe                -1.93518600    1.98862200    0.03179000
 B                  0.24896500    0.42563200   -1.59460900
 O                  0.23273400   -0.93231500   -1.36027600
 O                  1.48224800    1.02993500   -1.74977700
 C                 -3.14949000    2.29766100   -1.59797600
 C                 -2.41213500    1.07733800   -1.72842400
 C                 -2.21195100    3.37349200   -1.45719200
 C                 -0.99357500    1.37694200   -1.67645000
 C                 -0.89549500    2.81425800   -1.51250500
 H                 -4.22869200    2.38203600   -1.56214700
 H                 -2.85604700    0.09401300   -1.81841200
 H                 -2.45904400    4.41719400   -1.29343800
 H                  0.03417700    3.35917200   -1.39242100
 C                 -6.63560300    3.09920200    1.73718800
 H                 -9.07056800    6.17608400    1.88801200
 C                -10.04845800    5.70452500    1.92350500
 H                 -8.14472700    0.06367900    1.52574900
 C                -12.60857300    4.62936700    1.94922200
 C                 -9.20352900    1.99414700    1.68331200
 H                 -9.92632700   -0.67897000    1.48696100
 H                 -7.51903300    5.02486000    1.86591300
 C                -11.50468300    3.74708600    1.82888900
 C                 -7.70458300    3.95882400    1.80443900
 C                -11.69611900    2.30365800    1.68335700
 C                 -6.81089800    1.71196000    1.64028800
 C                -12.03798300   -0.45837600    1.44840300
 H                -13.89376600    2.38443400    1.56184400
 C                -12.45068400    6.00023300    2.04759100
 C                -13.14672200    0.39867700    1.46392300
 C                -10.75238400    0.02226200    1.52304200
 C                -13.00846300    1.75990900    1.57668000
 C                 -8.06126400    1.14133000    1.61063000
 C                -10.18763500    4.29463800    1.84938300
 C                -10.55646700    1.43118300    1.63521600
 H                -13.62921700    4.26232500    1.96032200
 C                -11.14443600    6.54443400    2.00396700
 C                 -9.02185600    3.41482600    1.77951500
 H                -10.13488400    8.19770100    2.05975400
 H                -13.28927600    7.72630000    2.16295100
 C                  2.69612600    0.26875500   -1.59869800
 H                  3.53205400    0.96318600   -1.74245300
 H                  2.74840300   -0.53381000   -2.34765600
 H                  2.75232300   -0.17665100   -0.59543500
 C                 -0.97351800   -1.66938000   -1.10178000
 H                 -0.67857800   -2.64778300   -0.70492600
 H                 -1.54264700   -1.81182500   -2.03113000
 H                 -1.59862500   -1.14441600   -0.36896300
 C                -16.68269400   -2.69275300   -1.92208300
 C                -15.25358000   -2.52154300   -2.06349100
 C                -16.97976300   -4.09193800   -1.97077700
 H                -17.39876100   -1.89323800   -1.76631400
 C                -15.74390200   -4.80494900   -2.13696100
 C                -14.68082800   -3.84742400   -2.18490300
 Fe               -15.69775900   -3.68355200   -0.42696800
 C                -16.26909300   -2.86291200    1.34882100
 C                -14.82245600   -2.89567000    1.26173500
 H                -16.87217100   -1.96813400    1.45802200
 C                -16.75963200   -4.20351100    1.24082300
 C                -14.44529700   -4.27975300    1.07631300
 C                -15.63323000   -5.07823800    1.06895300
 H                -15.67938200   -6.14993800    0.90818200
 B                -13.87857200   -1.68880000    1.29670500
 H                -13.43255200   -4.64093100    0.93432700
 H                -17.80250900   -4.50176500    1.23494600
 H                -15.63181900   -5.88344000   -2.16614500
 H                -13.62300700   -4.07009800   -2.27221500
 C                -12.80427200    0.23886300   -1.79983700
 C                -14.00655200    0.95816200   -1.81218500
 O                -13.07667700   -1.11547800   -1.88380800
 O                -15.06854400    0.07345800   -1.90871000
 C                -11.58482600    0.86307500   -1.70587100
 C                -14.02759300    2.33013600   -1.72323200
 C                -11.55459100    2.28353700   -1.61575800
 C                -12.78634300    3.02280700   -1.61170800
 C                 -9.04183200    2.29965600   -1.56034600
 C                -10.27775100    2.99326600   -1.52880800
 C                -12.75530000    4.47868100   -1.44858800
 C                -13.94967700    5.23719800   -1.35704400
 C                 -7.82910300    2.95936500   -1.48418000
 C                -10.25038900    4.41481300   -1.41250400
 C                -11.50511300    5.15841100   -1.32684700
 C                -13.93919900    6.60163500   -1.11354800
 C                 -7.79931800    4.37077500   -1.38442400
 C                 -8.99491800    5.06925200   -1.35629600
 C                -11.51913600    6.55309900   -1.08036500
 C                -12.69993300    7.26321200   -0.94976500
 O                 -6.60587200    2.32483100   -1.50029600
 O                -15.13115600    7.27391700   -1.00030600
 H                -10.68454000    0.26031200   -1.68316500
 O                -12.75584000    8.60717000   -0.63435300
 H                -14.98101600    2.84692800   -1.72648600
 H                 -9.00635900    1.21652700   -1.63006900
 H                -14.92607200    4.76891700   -1.43076000
 H                -14.94495800    8.18420200   -0.72102100
 H                -10.59445600    7.10307900   -0.93371700
 H                 -8.92360900    6.14869600   -1.26842300
 H                -11.95089700    8.85111800   -0.15245100
 O                 -6.61503700    5.06264700   -1.30649000
 H                -17.96039500   -4.53950700   -1.85013200
 B                -14.48038800   -1.20464300   -1.94841500
 H                 -5.88417800    4.42814100   -1.25413900
 H                 -6.72899000    1.36891000   -1.41363700


106
22-HHTP2
Fe         6.37670      -10.84620       -1.19480
O         10.10120       -1.51080        1.70640
O          8.60040        0.84250        1.21870
O          9.93060        0.04730       -1.56510
O          8.27930        2.13400       -2.18660
B          5.68930       -8.75660        0.96470
C          6.87200      -12.28610        0.17340
C          7.10230      -10.97800        0.70580
C          5.48350      -12.38600       -0.18090
C          5.84790      -10.25420        0.69820
C          4.85200      -11.14120        0.13650
O          6.77570       -7.88840        1.18710
O          4.47050       -8.05130        0.96710
H          7.62460      -13.05080        0.01420
H          8.05680      -10.57830        1.03030
H          5.00910      -13.23820       -0.65530
H          3.81450      -10.88610       -0.04930
B          6.30710       -7.71530       -2.16470
O          7.30760       -6.73860       -1.98910
O          5.03140       -7.12120       -2.19220
C          7.58790      -11.27420       -2.78330
C          7.80500       -9.93030       -2.33870
C          6.20530      -11.40450       -3.15160
C          6.55710       -9.20520       -2.43820
C          5.56670      -10.14300       -2.92930
H          8.32550      -12.06950       -2.79050
H          8.73970       -9.52450       -1.96710
H          5.71960      -12.31440       -3.48750
H          4.51770       -9.91930       -3.08930
B          0.11150       -0.44990        1.12090
C         -3.55080        0.62070        1.37200
C         -2.54380       -0.39290        1.28730
C         -2.89860        1.90050        1.34760
C         -1.24910        0.24920        1.22020
C         -1.48810        1.67850        1.24360
O          0.30670       -1.84050        1.22570
O          1.34390        0.22010        0.99400
H         -4.62230        0.45370        1.39630
H         -2.71620       -1.46300        1.25040
H         -3.39300        2.86600        1.35240
H         -0.72330        2.44450        1.17540
Fe        -2.45690        0.83940       -0.34250
B         -0.08670       -0.03990       -2.18730
O          0.26420       -1.40040       -2.09010
O          1.05930        0.76650       -2.32620
C         -3.83670        0.57720       -1.83040
C         -2.72660       -0.30960       -2.00440
C         -3.33810        1.92430       -1.83940
C         -1.52290        0.48600       -2.13820
C         -1.91990        1.87240       -2.02420
H         -4.86750        0.28250       -1.66570
H         -2.76860       -1.39320       -2.00890
H         -3.92740        2.82090       -1.68060
H         -1.24610        2.72210       -2.03810
H          5.71590        1.48050       -2.45570
C          8.11200       -1.48130       -1.79820
H          8.83050       -2.26140       -1.57110
C          4.83140       -3.39550       -2.06610
C          7.14820       -4.25060       -1.91300
C          4.34940       -4.73340       -2.13470
C          5.25940       -5.76100       -2.08700
H          8.22150       -4.11010       -1.84930
C          1.64580       -1.42200       -2.15370
C          3.47350        0.15980       -2.33250
C          3.89440       -2.27010       -2.12510
H          3.80050        1.19150       -2.39970
H          2.07150       -3.48870       -1.91490
C          2.12690       -0.11340       -2.29280
C          6.36140        0.62490       -2.27640
C          7.71370        0.88150       -2.12380
C          4.38940       -0.92820       -2.23610
C          5.83210       -0.68720       -2.18170
C          2.49100       -2.50080       -2.06460
C          8.59840       -0.18700       -1.85240
C          6.73720       -1.77350       -1.97740
H          3.29660       -4.96670       -2.24550
C          6.24210       -3.15190       -1.96920
C          6.63580       -5.52630       -1.96910
C          2.30610       -0.77300        1.05660
H          6.06910        0.43550        0.97200
C          6.60030       -0.49120        1.16130
H          1.87610       -4.12920        1.38170
C          8.10610       -2.79280        1.57070
C          3.82400       -3.10770        1.23470
H          2.95270       -5.72410        0.98940
H          4.11510        0.33940        0.95750
C          6.70590       -2.91870        1.39910
C          3.67400       -0.64680        1.04310
C          6.06330       -4.23230        1.36470
C          1.67900       -2.01970        1.18940
C          4.82330       -6.72360        1.14190
H          7.93660       -5.39160        1.40050
C          8.74000       -1.56150        1.53100
C          6.21640       -6.62760        1.26820
C          4.02030       -5.60810        1.13920
C          6.85340       -5.41650        1.37070
C          2.40120       -3.18630        1.27540
C          5.92420       -1.73610        1.23070
C          4.63590       -4.32750        1.26280
H          8.73610       -3.65710        1.75450
C          7.97410       -0.39670        1.28280
C          4.46520       -1.82550        1.15460
H          9.26100        0.81460        0.50590
H         10.37030       -0.58800        1.83630
H         10.16540        0.93950       -1.86590
H          7.59980        2.79550       -2.37920


65
anti-2-HHTP
 O                -13.83986300    5.91850700    2.17976700
 O                -11.47859100    7.29266000    2.37516100
 O                -13.87988000   -1.16827500    1.30859500
 O                -11.50006800   -2.51867900    1.17762600
 B                 -4.43456000    2.27524500    1.80528700
 C                 -0.73357600    1.57892700    1.21800400
 C                 -2.07230000    1.11888900    1.43012300
 C                 -0.71657600    3.00408400    1.39434000
 C                 -2.90537600    2.26143300    1.74956200
 C                 -2.04511800    3.42798700    1.71642100
 O                 -5.25350600    1.13446700    1.67324000
 O                 -5.21802400    3.43781600    1.96287600
 H                  0.11062700    0.96411000    0.92493300
 H                 -2.41806600    0.09596600    1.32878400
 H                  0.14387400    3.65199200    1.26712700
 H                 -2.36786500    4.45176900    1.87145700
 Fe                -2.03929600    2.47785000   -0.08547900
 B                 -0.27088000    0.87635700   -2.12913100
 O                 -0.66186100   -0.41601700   -2.42359200
 O                  1.07937600    1.11530300   -1.99378300
 C                 -3.58110800    2.69432300   -1.42939900
 C                 -2.80613000    1.52766000   -1.72120100
 C                 -2.70657000    3.82967200   -1.47759900
 C                 -1.42971100    1.91725800   -1.95474800
 C                 -1.39143900    3.35990100   -1.79930800
 H                 -4.63454300    2.71263000   -1.17031600
 H                 -3.16814100    0.50576600   -1.71734300
 H                 -2.98146300    4.85753000   -1.26602800
 H                 -0.51316700    3.98815000   -1.87662100
 C                 -6.52912200    3.00325000    1.89863000
 H                 -9.29759900    5.78301100    2.21013800
 C                -10.21968400    5.21388200    2.13064900
 H                 -7.69932500   -0.16269200    1.48740700
 C                -12.64761400    3.87314800    1.93821800
 C                 -8.96048800    1.63428900    1.70283700
 H                 -9.40934200   -1.07977100    1.37421000
 H                 -7.61927700    4.81514800    2.11180300
 C                -11.44904300    3.11773300    1.85789800
 C                 -7.68710000    3.74095800    1.97846800
 C                -11.47072400    1.66505800    1.67922100
 C                 -6.55093300    1.61110100    1.72384500
 C                -11.51218200   -1.15548200    1.33946300
 H                -13.64808900    1.46325200    1.62746000
 C                -12.64416500    5.24857600    2.10902900
 C                -12.72586800   -0.42652900    1.41209600
 C                -10.30850900   -0.47487900    1.43454200
 C                -12.69222700    0.94879100    1.57784600
 C                 -7.73168700    0.91263700    1.62441800
 C                -10.19926500    3.80445000    1.95698400
 C                -10.24518300    0.93302100    1.60390200
 H                -13.62153000    3.39850400    1.86920200
 C                -11.40422600    5.92887000    2.20666300
 C                 -8.93801400    3.06096500    1.87993400
 H                -12.41421300   -2.83969600    1.13726900
 H                -14.65460100   -0.59320800    1.38542800
 H                -10.58976500    7.67091000    2.43574100
 H                -13.66476500    6.86481200    2.29931200
 C                  0.31221700   -1.47381400   -2.51360200
 H                 -0.23552800   -2.39892700   -2.72758800
 H                  0.86055100   -1.57775600   -1.56667400
 H                  1.03096200   -1.27379200   -3.32057800
 C                  1.61571000    2.39340200   -1.61499300
 H                  2.66999300    2.24056100   -1.35661600
 H                  1.07675300    2.79840200   -0.74945100
 H                  1.54648600    3.10213200   -2.45206800
 
 
65
syn-2-HHTP 
 O                  9.90085200   -0.41050400   -2.37627500
 O                  8.30608400    1.81395300   -2.30129100
 O                  7.04753600   -6.92882500   -3.00782600
 O                  4.32779400   -7.19142300   -3.17217200
 B                  0.32395700   -0.88452600    0.73858600
 C                 -3.13863900    0.67262600    1.54040200
 C                 -2.32097500   -0.47023900    1.26464700
 C                 -2.30281100    1.83820900    1.48815400
 C                 -0.95776400   -0.03331200    1.04585700
 C                 -0.97151400    1.40886900    1.18378000
 O                  0.35307300   -2.20249200    0.34641000
 O                  1.53487000   -0.24459100    0.91523400
 H                 -4.21077500    0.66236100    1.70643200
 H                 -2.68032000   -1.48996600    1.20877400
 H                 -2.63394500    2.86500600    1.60331400
 H                 -0.11117000    2.05352000    1.04167900
 Fe                -2.26015400    0.84745000   -0.29873600
 B                 -0.17102800    0.04324100   -2.44133000
 O                  0.11127800   -1.32098300   -2.64631800
 O                  1.01621900    0.80477100   -2.42643800
 C                 -3.82134300    0.80412400   -1.62751100
 C                 -2.79759600   -0.11620600   -2.01868600
 C                 -3.24292800    2.11734400   -1.57067900
 C                 -1.56737500    0.62419200   -2.21944900
 C                 -1.86114300    2.01077300   -1.92675400
 H                 -4.84323900    0.54801100   -1.36913600
 H                 -2.91231200   -1.18936600   -2.12481700
 H                 -3.75173600    3.02300500   -1.25845300
 H                 -1.14034900    2.82106500   -1.93899100
 H                  5.69908100    1.31914600   -2.45398400
 C                  7.97881100   -1.80210900   -2.55809400
 H                  8.67436900   -2.63517300   -2.58676900
 C                  4.58791200   -3.51880100   -2.83711100
 C                  6.82842000   -4.50306600   -2.81685800
 C                  4.07182600   -4.83340900   -2.97836900
 C                  4.89343100   -5.94811100   -3.03419300
 H                  7.91069200   -4.42214300   -2.75870300
 C                  1.48935100   -1.40228700   -2.68866900
 C                  3.39458100    0.09312400   -2.54230600
 C                  3.70014100   -2.35375800   -2.76321200
 H                  3.76932300    1.10316500   -2.41873800
 H                  1.81481900   -3.49513000   -2.85382700
 C                  2.03638100   -0.11685400   -2.56320900
 C                  6.30842700    0.41971600   -2.48001400
 C                  7.68151300    0.59228600   -2.40803200
 C                  4.26048200   -1.03567300   -2.64059400
 C                  5.71532700   -0.86634900   -2.58691600
 C                  2.28352400   -2.51970500   -2.78754900
 C                  8.53609500   -0.53814300   -2.44565500
 C                  6.57661300   -2.00634200   -2.63267900
 H                  3.00500200   -5.01915200   -3.05195800
 C                  6.00490100   -3.34783800   -2.76021200
 C                  6.29802700   -5.77663000   -2.94833500
 H                  5.03230000   -7.85739700   -3.19477700
 H                  7.98989200   -6.71855700   -2.94283900
 H                 10.12585800    0.52956200   -2.29843900
 H                  7.64802500    2.52237700   -2.26108000
 C                  2.77838300   -0.94798800    0.70873100
 H                  3.57480500   -0.19556200    0.69009300
 H                  2.76777400   -1.49767700   -0.23890000
 H                  2.95387900   -1.65158100    1.53537300
 C                 -0.81806400   -2.94552300   -0.02442400
 H                 -0.48816800   -3.78037600   -0.65368600
 H                 -1.51660400   -2.31627900   -0.58824300
 H                 -1.31608000   -3.34044600    0.87247400


123
FcB-cage
 C                 11.15232800    1.91498800    2.11696200
 Fe                 6.32073300  -10.85727700   -1.31740100
 C                 11.14671700    3.35937400    2.03274400
 C                 12.53411000    1.49139300    2.01906000
 C                 11.00349800    1.75155300   -1.26003600
 C                 10.94694000    3.19998800   -1.25874300
 C                 12.40369100    1.38802600   -1.27528000
 C                 12.28514100    3.70662400   -1.30065800
 C                 13.18537500    2.58702600   -1.30747100
 C                 12.49851800    3.80983200    1.89918500
 C                 13.35535900    2.65684500    1.89392800
 H                 10.26155100    3.98592900    2.02983200
 H                 12.87790200    0.46293700    2.01145900
 B                  9.79880700    0.80233700   -1.29100500
 H                 12.78991900    0.37507900   -1.24320100
 H                 12.57160600    4.75252000   -1.27689300
 H                 14.26844900    2.64204700   -1.28685800
 H                 12.81746100    4.83851500    1.77084300
 H                 14.43202800    2.66645000    1.76314400
 B                  9.92901100    0.99898500    2.05724100
 O                 10.00086000   -0.39247600    1.85088400
 O                  8.59046000    1.42584500    2.15599900
 O                  9.86770400   -0.58307100   -1.54097100
 O                  8.45891100    1.22383900   -1.19028100
 H                 10.03927300    3.79228700   -1.22087800
 B                  6.11076000   -8.08615700    0.37999700
 C                  7.15721000  -11.76889700    0.30986900
 C                  7.48650200  -10.37559600    0.29488800
 C                  5.72591400  -11.88882000    0.34192700
 C                  6.25865200   -9.61207600    0.32801500
 C                  5.16996400  -10.56965800    0.34004400
 O                  7.15552500   -7.17723200    0.64237300
 O                  4.87757800   -7.41300400    0.28414800
 H                  7.86275800  -12.59080800    0.25337300
 H                  8.48554000   -9.95687100    0.24083100
 H                  5.16506500  -12.81693300    0.31694600
 H                  4.11468800  -10.31974400    0.33677700
 B                  5.91741200   -8.25327800   -2.96068600
 O                  6.96520200   -7.33768100   -2.74278500
 O                  4.67889100   -7.58923400   -3.05302700
 C                  7.14923600  -11.85859500   -2.89800500
 C                  7.39608800  -10.45262800   -3.00038100
 C                  5.72746200  -12.06114900   -2.86481600
 C                  6.12038200   -9.76706100   -3.04649800
 C                  5.09311200  -10.78117400   -2.95296800
 H                  7.90323200  -12.63293000   -2.80689600
 H                  8.36866400   -9.97311200   -3.01267700
 H                  5.22458400  -13.01413900   -2.74102000
 H                  4.02563600  -10.59369000   -2.91402100
 B                  0.03136800   -0.23607000    1.26919200
 C                 -3.73878300    0.37394000    1.24072200
 C                 -2.60813400   -0.50384000    1.22584400
 C                 -3.25399200    1.72413700    1.31402000
 C                 -1.40360800    0.29922000    1.31058700
 C                 -1.82351600    1.68182700    1.35405300
 O                  0.35510500   -1.56880400    0.94848500
 O                  1.19006600    0.49747100    1.59091800
 H                 -4.77823000    0.07576300    1.15609600
 H                 -2.63761700   -1.58505100    1.14701900
 H                 -3.86428000    2.62049900    1.28970400
 H                 -1.16051400    2.53993400    1.37547300
 Fe                -2.52103600    0.78296600   -0.34910800
 B                 -0.08151000   -0.29277600   -2.07180100
 O                  0.19508400   -1.63300900   -2.40568300
 O                  1.10538100    0.40494100   -1.77455600
 C                 -3.77939800    0.67653400   -1.96033300
 C                 -2.74945400   -0.31231100   -2.06477400
 C                 -3.15356100    1.96754400   -1.89064200
 C                 -1.46830900    0.35758300   -2.06481200
 C                 -1.73571900    1.77744400   -1.94218900
 H                 -4.84434000    0.48211000   -1.89255100
 H                 -2.89734800   -1.38626000   -2.09853000
 H                 -3.66500300    2.91583300   -1.76544700
 H                 -0.98274600    2.55559000   -1.88197800
 H                  5.72592400    0.85348300   -1.34587300
 C                  8.05998100   -2.25136400   -1.93457000
 H                  8.75644600   -3.06492200   -2.10146300
 C                  4.65712100   -3.89005700   -2.49493300
 C                  6.91919500   -4.88327700   -2.38999800
 C                  4.11409500   -5.17922300   -2.77542400
 C                  4.97099400   -6.25121500   -2.85012300
 H                  7.98591900   -4.83116200   -2.20700700
 C                  1.57216100   -1.75372200   -2.31332900
 C                  3.46680800   -0.34810700   -1.75219500
 C                  3.77511300   -2.72899300   -2.34170300
 H                  3.83106600    0.62214200   -1.43768800
 H                  1.89946400   -3.79381800   -2.80916900
 C                  2.11816300   -0.52120600   -1.93197300
 C                  6.33648400   -0.02601400   -1.51127300
 C                  7.70163000    0.09189100   -1.43111500
 C                  4.33035100   -1.45921400   -1.96667300
 C                  5.77924900   -1.30034100   -1.82076800
 C                  2.36511000   -2.85725000   -2.52405600
 C                  8.55195800   -1.00139300   -1.64332500
 C                  6.64646600   -2.42442300   -2.01882500
 H                  3.04974600   -5.34786800   -2.89267900
 C                  6.07363400   -3.74051200   -2.31127100
 C                  6.35144700   -6.10244100   -2.66210000
 C                  2.23528800   -0.40445400    1.47509300
 H                  5.84851400    1.03673300    2.00529900
 C                  6.46698300    0.15356400    1.89333300
 H                  2.09380900   -3.67383000    0.57780600
 C                  8.20409300   -2.06950200    1.51161400
 C                  3.94073400   -2.58681000    1.09720300
 H                  3.24804300   -5.19091200    0.45146100
 H                  3.93179700    0.77599600    1.96875900
 C                  6.79424100   -2.25633700    1.43544200
 C                  3.58127800   -0.20694300    1.67505400
 C                  6.24491500   -3.58218700    1.14172500
 C                  1.72714400   -1.65128700    1.08714800
 C                  5.16674200   -6.08474700    0.53763900
 H                  8.17056100   -4.65719200    1.22262300
 C                  8.68643500   -0.81255300    1.77762300
 C                  6.54359800   -5.94009900    0.75451900
 C                  4.30414200   -5.02090400    0.62222700
 C                  7.10168400   -4.71993600    1.05360200
 C                  2.53997400   -2.73864900    0.89282100
 C                  5.91736600   -1.13402000    1.61983100
 C                  4.83384400   -3.73741400    0.94170400
 H                  8.90745300   -2.87354000    1.32956300
 C                  7.83310100    0.28344800    1.96344800
 C                  4.46905300   -1.30707600    1.47582600
 Fe                12.00436600    2.55171300    0.36034100


89
anti-2-HHTP2
 O                -13.66929200    6.00270300    2.22753800
 O                -11.26144900    7.29458900    2.41333500
 O                  9.56372000   -1.90674700   -2.43430500
 O                  8.52586100    0.62431000   -2.34166200
 O                -13.95583500   -1.07751200    1.34260900
 O                -11.62424000   -2.50669200    1.18769800
 O                  5.27430900   -7.61513100   -2.48702800
 O                  2.55965200   -7.25551500   -2.42292100
 B                 -4.39764700    2.04219800    1.79584000
 C                 -0.71958300    1.24109200    1.19002100
 C                 -2.07235700    0.81905100    1.38830400
 C                 -0.65631100    2.66034500    1.39487900
 C                 -2.86881100    1.97978300    1.73219600
 C                 -1.97148000    3.11862500    1.72614800
 O                 -5.25366200    0.93115500    1.65639600
 O                 -5.13927500    3.22871000    1.96746900
 H                  0.10636400    0.60532400    0.88975500
 H                 -2.44994700   -0.18989000    1.26391700
 H                  0.22454100    3.28154700    1.27499900
 H                 -2.26267900    4.14843800    1.90195000
 Fe                -1.99483600    2.21545000   -0.09673800
 B                 -0.13636100    0.86164000   -2.11557400
 O                 -0.18082000   -0.54579000   -2.17803400
 O                  1.19499500    1.32374100   -2.15103400
 C                 -3.52502100    2.47569800   -1.44701100
 C                 -2.73152400    1.33274200   -1.78124900
 C                 -2.66863100    3.62747800   -1.42630700
 C                 -1.36418100    1.76766200   -1.98462900
 C                 -1.34270100    3.19892000   -1.75431500
 H                 -4.58201100    2.46588600   -1.20338900
 H                 -3.08129000    0.30765800   -1.83461400
 H                 -2.96641500    4.63673400   -1.16385200
 H                 -0.45871600    3.82650100   -1.78423200
 H                  5.87007500    0.73641600   -2.28080300
 C                  7.36867900   -2.82558100   -2.40995600
 H                  7.85363100   -3.79611500   -2.44788200
 C                  3.66630700   -3.72853500   -2.35377300
 C                  5.62149100   -5.19838400   -2.43203400
 C                  2.85819900   -4.89544100   -2.36778100
 C                  3.40020500   -6.17025300   -2.41191200
 H                  6.69505300   -5.36580700   -2.45844300
 C                  1.14214700   -0.94838000   -2.22283700
 C                  3.34408800    0.07315300   -2.23964500
 C                  3.07242400   -2.38803800   -2.30553700
 H                  3.94466000    0.97608300   -2.22360100
 H                  0.97397700   -3.06708900   -2.27975400
 C                  1.97346400    0.18178100   -2.20681500
 C                  6.25604600   -0.27888300   -2.31589900
 C                  7.63384300   -0.42341000   -2.35022900
 C                  3.92436400   -1.22976000   -2.29045400
 C                  5.38047300   -1.39726100   -2.32668200
 C                  1.65528100   -2.22348800   -2.27120700
 C                  8.20459200   -1.72020800   -2.39844300
 C                  5.95521300   -2.70531700   -2.37479000
 H                  1.77472000   -4.83588000   -2.34365800
 C                  5.08696700   -3.88383500   -2.38722800
 C                  4.80932900   -6.32117600   -2.44445900
 C                 -6.46492400    2.83943100    1.90515000
 H                 -9.13469100    5.71194200    2.23446000
 C                -10.07586000    5.17430700    2.15986800
 H                 -7.74383300   -0.28161800    1.47506600
 C                -12.54926400    3.91804000    1.97641800
 C                 -8.94200500    1.55544900    1.71179900
 H                 -9.48475700   -1.14001400    1.37439900
 H                 -7.49162900    4.68549400    2.13928700
 C                -11.37773000    3.12211300    1.88882600
 C                 -7.59650000    3.61555500    1.99653500
 C                -11.44998500    1.67155200    1.70576500
 C                 -6.53469000    1.45063100    1.71819100
 C                -11.58908700   -1.14459900    1.35496800
 H                -13.63360900    1.54288700    1.67194900
 C                -12.49777500    5.29217500    2.15009100
 C                -12.77684100   -0.37541700    1.43994200
 C                -10.36248400   -0.50541600    1.44372000
 C                -12.69577100    0.99725900    1.61149900
 C                 -7.73888000    0.79311800    1.62040500
 C                -10.10473500    3.76535900    1.98357100
 C                -10.25049200    0.89875300    1.61831100
 H                -13.53917900    3.47740700    1.91020900
 C                -11.23476600    5.92935200    2.24285900
 C                 -8.87010100    2.97939000    1.89803900
 H                  3.09103300   -8.06609600   -2.45380400
 H                  6.24184100   -7.62110700   -2.50727600
 H                -12.54898500   -2.79621000    1.15084100
 H                -14.71005900   -0.47609100    1.42123500
 H                 10.00128600   -1.04139900   -2.42065500
 H                  8.05145300    1.46705800   -2.30726800
 H                -10.35984300    7.64222600    2.46851000
 H                -13.46113600    6.94217200    2.34814500


89
syn-2-HHTP2
O         10.09970       -0.39110        1.89320
O          8.37020        1.68730        2.34520
O          9.99170       -1.44390       -1.47330
O          8.56820        0.86670       -1.10320
O          7.64710       -6.89540        0.28530
O          4.93590       -7.32980        0.22920
O          6.64980       -7.60510       -2.70440
O          3.94320       -7.60200       -3.19090
B          0.04200       -0.39240        1.17750
C         -3.73440        0.20080        1.04480
C         -2.59950       -0.66710        0.95280
C         -3.26150        1.52330        1.34630
C         -1.40500        0.11120        1.21430
C         -1.83460        1.47290        1.44570
O          0.41850       -1.70700        0.84250
O          1.16680        0.37840        1.52760
H         -4.76680       -0.07920        0.86480
H         -2.62060       -1.72350        0.70810
H         -3.87500        2.41380        1.43080
H         -1.17720        2.31560        1.63040
Fe        -2.44400        0.84670       -0.40350
B          0.02910       -0.06920       -2.14330
O          0.21290       -1.41450       -2.51370
O          1.25820        0.53650       -1.81920
C         -3.62650        1.03230       -2.06480
C         -2.62200        0.03410       -2.27190
C         -2.96720        2.27450       -1.77190
C         -1.32280        0.65020       -2.11540
C         -1.55440        2.04390       -1.79240
H         -4.69870        0.86880       -2.07450
H         -2.79820       -1.01660       -2.47510
H         -3.45640        3.21050       -1.52490
H         -0.78400        2.77710       -1.57960
H          5.94330        0.61050       -1.39830
C          7.98190       -2.62420       -1.95500
H          8.61030       -3.49950       -2.08520
C          4.48950       -3.99480       -2.59690
C          6.62190       -5.17850       -2.46730
C          3.87730       -5.24080       -2.88610
C          4.60070       -6.42180       -2.94350
H          7.69060       -5.20650       -2.27860
C          1.57670       -1.63600       -2.40970
C          3.56680       -0.38440       -1.81080
C          3.69780       -2.77170       -2.44290
H          4.00580        0.54720       -1.47320
H          1.75590       -3.68690       -2.94460
C          2.20760       -0.45580       -1.99460
C          6.48410       -0.31700       -1.56290
C          7.85980       -0.27120       -1.42350
C          4.34650       -1.55200       -2.04770
C          5.80190       -1.51570       -1.89550
C          2.28560       -2.79170       -2.63750
C          8.62580       -1.44630       -1.61670
C          6.57390       -2.69880       -2.09320
H          2.80470       -5.32600       -3.02860
C          5.90320       -3.95990       -2.39930
C          5.99490       -6.38840       -2.70790
C          2.24590       -0.48340        1.41940
H          5.79890        1.06350        2.10270
C          6.46170        0.21740        1.94150
H          2.25800       -3.75510        0.50020
C          8.26130       -1.85600        1.52140
C          4.03960       -2.59790        1.07930
H          3.49290       -5.26090        0.56990
H          3.88730        0.76840        1.92640
C          6.87570       -2.13100        1.40860
C          3.57960       -0.23030        1.63640
C          6.38870       -3.46760        1.07520
C          1.79240       -1.74560        1.01270
C          5.43060       -6.07410        0.48420
H          8.35430       -4.41220        0.91960
C          8.74170       -0.59460        1.82840
C          6.82160       -5.82210        0.56110
C          4.54770       -5.02320        0.65990
C          7.27810       -4.55260        0.86850
C          2.65110       -2.80320        0.83760
C          5.94850       -1.06550        1.61660
C          4.98850       -3.70390        0.93540
H          9.00560       -2.62500        1.34310
C          7.82150        0.45820        2.04880
C          4.51180       -1.29440        1.45480
H          4.57240       -8.33250       -3.08250
H          7.44540       -7.53330       -2.15510
H          5.67530       -7.93680        0.07390
H          8.57160       -6.64400        0.42340
H         10.26070       -0.59940       -1.07890
H          7.96000        1.55620       -0.80200
H          7.66910        2.34470        2.45760
H         10.26730        0.54520        2.08160


246
FcB-cage dimer
C         11.41090        1.57070        2.00890
Fe         6.55290      -11.17650       -0.99420
C         11.36400        3.01800        2.00660
C         12.79500        1.19260        1.81770
C         11.05560        1.66110       -1.37040
C         11.01830        3.10380       -1.27190
C         12.44870        1.28650       -1.47680
C         12.35640        3.59910       -1.34150
C         13.24000        2.47770       -1.47110
C         12.69580        3.51250        1.83370
C         13.57910        2.38550        1.71530
H         10.46460        3.61830        2.08940
H         13.16340        0.17630        1.73100
B          9.84750        0.71810       -1.40330
H         12.82230        0.27040       -1.54170
H         12.65480        4.63890       -1.27420
H         14.32250        2.52360       -1.51360
H         12.98280        4.55530        1.75210
H         14.64650        2.43270        1.52820
B         10.20230        0.63680        1.95820
O         10.27190       -0.76940        1.90980
O          8.86510        1.07780        1.91110
O          9.91920       -0.68680       -1.46600
O          8.51090        1.15430       -1.46390
H         10.12100        3.70120       -1.15590
B          6.36730       -8.52870        0.77560
C          7.40430      -12.20510        0.55750
C          7.73750      -10.81480        0.63610
C          5.97320      -12.32410        0.59520
C          6.51170      -10.05300        0.72860
C          5.42010      -11.00690        0.68810
O          7.40510       -7.61750        1.05600
O          5.14320       -7.85420        0.60060
H          8.10710      -13.02280        0.43870
H          8.73690      -10.39520        0.59720
H          5.40970      -13.24750        0.51390
H          4.36530      -10.75520        0.70900
B          6.06720       -8.44710       -2.56320
O          7.09250       -7.51390       -2.31240
O          4.82850       -7.79980       -2.72950
C          7.38010      -12.02590       -2.66110
C          7.59070      -10.61110       -2.65300
C          5.96450      -12.26430       -2.62660
C          6.30130       -9.95710       -2.63170
C          5.30210      -10.99650       -2.60680
H          8.15360      -12.78620       -2.64470
H          8.55020      -10.10640       -2.65400
H          5.48430      -13.23560       -2.57520
H          4.23100      -10.83680       -2.55210
B          0.36710       -0.56310        0.63740
C         -3.39920        0.08880        0.73000
C         -2.28120       -0.79940        0.62530
C         -2.89520        1.43220        0.80510
C         -1.06380       -0.01200        0.65600
C         -1.46550        1.37430        0.75300
O          0.68450       -1.92360        0.45900
O          1.52860        0.18730        0.91330
H         -4.44520       -0.19730        0.70340
H         -2.32790       -1.87870        0.52910
H         -3.49520        2.33520        0.84200
H         -0.79140        2.22400        0.75980
Fe        -2.28120        0.52890       -0.92230
B          0.04960       -0.45890       -2.71120
O          0.33520       -1.82600       -2.88950
O          1.22300        0.27680       -2.46740
C         -3.63860        0.46310       -2.45710
C         -2.60900       -0.50890       -2.65850
C         -3.02280        1.75650       -2.38480
C         -1.33950        0.17720       -2.71320
C         -1.61300        1.58620       -2.53040
H         -4.69610        0.25530       -2.33550
H         -2.74730       -1.58280       -2.72070
H         -3.53570        2.69480       -2.20620
H         -0.86690        2.37150       -2.49860
H          5.79710        0.77130       -1.81370
C          8.12840       -2.38550       -1.78250
H          8.82780       -3.21300       -1.78830
C          4.77270       -4.06980       -2.44030
C          7.01780       -5.04310       -2.11110
C          4.24790       -5.37710       -2.65510
C          5.10430       -6.44910       -2.58920
H          8.07550       -4.97220       -1.88880
C          1.70470       -1.93250       -2.70560
C          3.56760       -0.47110       -2.20190
C          3.89200       -2.90240       -2.47130
H          3.92080        0.53200       -2.00000
H          2.04440       -4.01620       -2.92880
C          2.23580       -0.66350       -2.44920
C          6.40600       -0.12360       -1.79150
C          7.75890        0.00130       -1.61320
C          4.43100       -1.59990       -2.21450
C          5.86210       -1.42550       -1.97780
C          2.49850       -3.05260       -2.72920
C          8.60850       -1.11100       -1.61240
C          6.72740       -2.56530       -1.96590
H          3.19820       -5.55510       -2.85720
C          6.17060       -3.90220       -2.16970
C          6.46920       -6.28020       -2.32920
C          2.56030       -0.73570        0.94770
H          6.14900        0.70060        1.57520
C          6.75510       -0.19700        1.61330
H          2.40240       -4.08470        0.42980
C          8.47400       -2.46560        1.63140
C          4.23690       -2.97110        0.93990
H          3.54230       -5.61290        0.50480
H          4.24530        0.46900        1.41460
C          7.07030       -2.64470        1.45520
C          3.89440       -0.53650        1.21270
C          6.51630       -3.98540        1.24940
C          2.04810       -2.01050        0.67220
C          5.43600       -6.51680        0.78890
H          8.42000       -5.07010        1.51640
C          8.95950       -1.19020        1.78490
C          6.80140       -6.37040        1.06690
C          4.58670       -5.44130        0.73450
C          7.35920       -5.13630        1.30260
C          2.84850       -3.12470        0.65930
C          6.20390       -1.49950        1.44060
C          5.11750       -4.14110        0.97040
H          9.17260       -3.29400        1.60610
C          8.11160       -0.07440        1.78270
C          4.76750       -1.66520        1.20420
Fe        12.14830        2.33730        0.25080
C          7.00430      -10.46390       -9.06850
C         12.32200        2.70360       -7.90770
C         13.15720        3.86580       -7.94570
H          7.76170      -11.23700       -8.99590
C          6.24400        1.45750       -8.28100
C          7.24460       -9.05430       -9.13270
C          5.58320      -10.67370       -9.04560
C         10.93990        3.13220       -7.83740
O          8.37380        2.68810       -7.91290
B          9.70390        2.22560       -7.85520
C          7.60160        1.55490       -8.09680
C          3.38410        1.15770       -8.64770
C          5.67540        0.16780       -8.49420
C          4.23450        0.01810       -8.71090
H         12.65960        1.67290       -7.91480
C         12.31100        5.02530       -7.88200
C          2.03990        0.98630       -8.85990
H          5.64750        2.36200       -8.26260
C         10.95230        4.58020       -7.80580
O          1.03810        1.93650       -8.82380
H         14.24180        3.87050       -7.96580
C          3.67130       -1.27490       -8.98080
C          8.43050        0.42560       -8.11530
C          1.48560       -0.27230       -9.12560
B         -0.15320        1.22210       -9.05790
H          8.21480       -8.56970       -9.13420
C          5.96510       -8.37340       -9.16870
C          6.52260       -0.98820       -8.50810
C          4.94330       -9.39440       -9.10430
C          2.26610       -1.40190       -9.19550
C          4.53730       -2.45800       -8.99100
H          3.75340        2.14910       -8.41490
C          3.98960       -3.75670       -9.21520
H          5.08400      -11.63170       -8.94790
O          9.74610        0.81970       -7.94590
C          7.92690       -0.83660       -8.31490
C          5.94230       -2.31470       -8.73110
B          5.75870       -6.85820       -9.11370
C          4.83070       -4.84300       -9.16080
O          0.11260       -0.14690       -9.26010
O          4.53380       -6.18880       -9.30360
C          6.77090       -3.47060       -8.68110
C          6.19910       -4.69800       -8.89990
C         -1.53700        1.87310       -9.07570
H          2.93360       -3.91750       -9.39990
H         12.64670        6.05610       -7.84560
O          6.80030       -5.94120       -8.87290
H         10.07610        5.21390       -7.72220
C         -2.81330        1.19620       -9.00860
H          1.79210       -2.35810       -9.38570
H          3.87460       -9.21300       -9.06690
H         -2.95700        0.12130       -9.02740
C         -1.80490        3.29240       -8.95080
H          8.61080       -1.67720       -8.32500
H          7.82770       -3.42090       -8.44890
C         -3.84140        2.18110       -8.85920
C         -3.21920        3.47560       -8.82810
H         -1.05390        4.07460       -8.93030
H         -4.90090        1.98260       -8.73830
H         -3.72920        4.42200       -8.68370
Fe        12.03580        3.84220       -6.23820
Fe         6.16610       -9.51010       -7.46570
Fe        -2.50190        2.29950       -7.31400
H          7.66400      -11.31770       -5.91970
C          6.97310      -10.48490       -5.85830
C         13.44090        3.87680       -4.74980
C          5.54330      -10.57980       -5.83950
C         12.60590        2.72310       -4.62760
C          7.32750       -9.10050       -5.82780
H         14.51280        3.87360       -4.91590
H          4.96740      -11.49710       -5.88390
C         12.60470        5.04180       -4.67800
B         10.00180        2.26940       -4.49100
H         12.93250        1.69070       -4.66730
O          8.67580        2.74210       -4.52500
C          6.53550        1.51680       -4.85260
C         11.24020        3.16270       -4.47030
C          3.66070        1.22730       -5.21820
C          7.89470        1.61000       -4.68350
H          8.33420       -8.69820       -5.85680
C          2.31720        1.04850       -5.44830
C         11.25180        4.60690       -4.51400
O          1.29130        1.98140       -5.43800
H          5.94320        2.42450       -4.85870
C          4.51960        0.09000       -5.27510
C          5.96060        0.22970       -5.05660
B          0.11820        1.24720       -5.70280
C          5.01030       -9.25400       -5.80880
H          4.02900        2.22190       -4.99380
C          8.71670        0.47790       -4.70780
C          6.11410       -8.31660       -5.78420
C          1.78650       -0.21470       -5.73110
H         12.93610        6.06940       -4.78300
C          3.96830       -1.20330       -5.55350
B          5.99690       -6.78860       -5.77430
O         10.03880        0.86340       -4.56350
C          6.80470       -0.93050       -5.07200
C          2.57210       -1.33620       -5.78770
C          4.27730       -3.67080       -5.82310
C          4.82990       -2.38520       -5.56890
C          8.20810       -0.78210       -4.89180
O          0.41610       -0.11490       -5.89850
C          6.23070       -2.25600       -5.30140
C          5.10790       -4.75980       -5.78620
O          4.78950       -6.09290       -5.97080
C         -1.30850        1.80570       -5.70300
C          7.05350       -3.41900       -5.26580
C          6.47480       -4.63910       -5.51040
O          7.05420       -5.89760       -5.51340
H         10.37680        5.24510       -4.45910
C         -2.51910        1.01430       -5.73500
H          3.22580       -3.82380       -6.03110
H          3.96010       -8.98500       -5.80480
H         -2.55820       -0.06690       -5.79150
C         -1.71470        3.19000       -5.64430
H          8.10990       -3.37550       -5.02950
H          2.10480       -2.28890       -6.00180
H          8.89000       -1.62300       -4.92290
C         -3.64000        1.89680       -5.66550
C         -3.14430        3.24290       -5.61550
H         -1.04410        4.04250       -5.64580
H         -4.68380        1.60420       -5.69290
H         -3.74880        4.14360       -5.60670  