40
[4]CPP
 C    0.20068100    2.82204400   -1.18636300
 C   -2.82223500    0.20067600   -1.18625000
 C   -0.20068100   -2.82204300   -1.18636400
 C    2.82223200   -0.20067600   -1.18625100
 C    1.52333200    2.38448900   -1.18633300
 C   -2.38465300    1.52331600   -1.18629100
 C   -1.52333000   -2.38448700   -1.18633400
 C    2.38465100   -1.52331400   -1.18629200
 C    2.12555700    1.91089300    0.00000900
 C   -1.91090000    2.12554800   -0.00001100
 C   -2.12555600   -1.91089300    0.00001000
 C    1.91089900   -2.12554800   -0.00001000
 C    2.80146600    0.56525000    0.00005800
 C   -0.56524700    2.80144300   -0.00005800
 C   -2.80146500   -0.56525000    0.00005700
 C    0.56524700   -2.80144300   -0.00005700
 C    0.20067200    2.82220300    1.18625000
 C   -2.82206000    0.20068000    1.18636500
 C   -0.20067200   -2.82220600    1.18624900
 C    2.82206200   -0.20068000    1.18636400
 C    1.52331800    2.38463300    1.18629100
 C   -2.38449400    1.52332400    1.18633500
 C   -1.52332000   -2.38463500    1.18629000
 C    2.38449500   -1.52332500    1.18633400
 H   -0.28091400    2.96189700   -2.14962500
 H   -2.96225200   -0.28093300   -2.14948500
 H    0.28091400   -2.96190000   -2.14962600
 H    2.96225200    0.28093400   -2.14948500
 H    1.99323800    2.20925700   -2.14958500
 H   -2.20956600    1.99322500   -2.14956700
 H   -1.99323800   -2.20925700   -2.14958600
 H    2.20956500   -1.99322600   -2.14956700
 H   -0.28093600    2.96220100    2.14948800
 H   -2.96192000   -0.28092300    2.14962400
 H    0.28093400   -2.96220000    2.14948800
 H    2.96192200    0.28092300    2.14962300
 H    1.99322200    2.20954100    2.14956900
 H   -2.20925300    1.99323500    2.14958400
 H   -1.99322000   -2.20954000    2.14956900
 H    2.20925100   -1.99323200    2.14958400

60
[6]CPP
 C                 -2.92276200    2.49008000   -1.26264000
 C                 -2.70775600    3.20670200   -0.07024400
 C                 -3.49300300    2.82102000    1.03616800
 C                 -4.18957700    1.61451900    1.03616800
 C                 -4.13096400    0.74163500   -0.07024400
 C                 -3.61785400    1.28614600   -1.26264000
 C                 -3.61785400   -1.28614600    1.26264000
 C                 -2.92276200   -2.49008000    1.26264000
 C                 -2.70775700   -3.20670200    0.07024400
 C                 -3.49300300   -2.82102000   -1.03616800
 C                 -4.18957700   -1.61451900   -1.03616800
 C                 -4.13096400   -0.74163500    0.07024400
 C                 -1.42320700   -3.94833700   -0.07024400
 C                 -0.69509200   -3.77622600   -1.26264000
 C                 -0.69657400   -4.43553900    1.03616800
 C                  0.69657400   -4.43553900    1.03616800
 C                  1.42320700   -3.94833700   -0.07024400
 C                  0.69509200   -3.77622600   -1.26264000
 C                  2.92276200   -2.49008000    1.26264000
 C                  2.70775600   -3.20670200    0.07024400
 C                  3.61785400   -1.28614600    1.26264000
 C                  4.13096400   -0.74163500    0.07024400
 C                  4.18957700   -1.61451900   -1.03616800
 C                  3.49300300   -2.82102000   -1.03616800
 C                  4.13096400    0.74163500   -0.07024400
 C                  3.61785400    1.28614600   -1.26264000
 C                  4.18957700    1.61451900    1.03616800
 C                  3.49300300    2.82102000    1.03616800
 C                  2.70775700    3.20670200   -0.07024400
 C                  2.92276200    2.49008000   -1.26264000
 C                  0.69509200    3.77622600    1.26264000
 C                  1.42320700    3.94833700    0.07024400
 C                 -0.69509200    3.77622600    1.26264000
 C                 -1.42320700    3.94833700    0.07024400
 C                 -0.69657400    4.43553900   -1.03616800
 C                  0.69657400    4.43553900   -1.03616800
 H                 -2.37980000    2.76663600   -2.16104700
 H                 -3.46534000    3.40826000    1.95062500
 H                 -4.68430900    1.29694200    1.95062500
 H                 -3.58587700    0.67764900   -2.16104700
 H                 -3.58587700   -0.67764900    2.16104700
 H                 -2.37980000   -2.76663600    2.16104700
 H                 -3.46534000   -3.40826000   -1.95062500
 H                 -4.68430900   -1.29694200   -1.95062500
 H                 -1.20607700   -3.44428500   -2.16104700
 H                 -1.21897000   -4.70520200    1.95062500
 H                  1.21897000   -4.70520200    1.95062500
 H                  1.20607700   -3.44428500   -2.16104700
 H                  2.37980000   -2.76663600    2.16104700
 H                  3.58587700   -0.67764900    2.16104700
 H                  4.68430900   -1.29694200   -1.95062500
 H                  3.46534000   -3.40826000   -1.95062500
 H                  3.58587700    0.67764900   -2.16104700
 H                  4.68430900    1.29694200    1.95062500
 H                  3.46534000    3.40826000    1.95062500
 H                  2.37980000    2.76663600   -2.16104700
 H                  1.20607700    3.44428500    2.16104700
 H                 -1.20607700    3.44428500    2.16104700
 H                 -1.21897000    4.70520200   -1.95062500
 H                  1.21897000    4.70520200   -1.95062500
 
80
[8]CPP 
 C   -0.69509900    5.14214400    1.23540100
 C    0.69509900    5.14214400    1.23540100
 C    1.42470300    5.37632700    0.05597900
 C    0.69626500    5.83932500   -1.05717900
 C   -0.69626500    5.83932500   -1.05717900
 C   -1.42470300    5.37632700    0.05597900
 H   -1.21274900    4.79962600    2.12623900
 H    1.21274900    4.79962600    2.12623900
 H    1.22256400    6.12629500   -1.96392700
 H   -1.22256400    6.12629500   -1.96392700
 C    2.79422000    4.80905400   -0.05597900
 C    3.63669200    4.62136000    1.05717900
 C    3.14453600    4.12755400   -1.23540100
 C    4.62136000    3.63669200    1.05717900
 H    3.46746200    5.19642800    1.96392700
 C    4.12755400    3.14453600   -1.23540100
 H    2.53630500    4.25139200   -2.12623900
 C    4.80905400    2.79422000   -0.05597900
 H    5.19642800    3.46746200    1.96392700
 H    4.25139200    2.53630500   -2.12623900
 C   -2.79422000    4.80905400   -0.05597900
 C   -3.14453600    4.12755400   -1.23540100
 C   -3.63669200    4.62136000    1.05717900
 C   -4.12755400    3.14453600   -1.23540100
 H   -2.53630500    4.25139200   -2.12623900
 C   -4.62136000    3.63669200    1.05717900
 H   -3.46746200    5.19642800    1.96392700
 C   -4.80905400    2.79422000   -0.05597900
 H   -4.25139200    2.53630500   -2.12623900
 H   -5.19642800    3.46746200    1.96392700
 C    5.37632700    1.42470300    0.05597900
 C    5.83932500    0.69626500   -1.05717900
 C    5.14214400    0.69509900    1.23540100
 C    5.83932500   -0.69626500   -1.05717900
 H    6.12629500    1.22256400   -1.96392700
 C    5.14214400   -0.69509900    1.23540100
 H    4.79962600    1.21274900    2.12623900
 C    5.37632700   -1.42470300    0.05597900
 H    6.12629500   -1.22256400   -1.96392700
 H    4.79962600   -1.21274900    2.12623900
 C    4.80905400   -2.79422000   -0.05597900
 C    4.62136000   -3.63669200    1.05717900
 C    4.12755400   -3.14453600   -1.23540100
 C    3.63669200   -4.62136000    1.05717900
 H    5.19642800   -3.46746200    1.96392700
 C    3.14453600   -4.12755400   -1.23540100
 H    4.25139200   -2.53630500   -2.12623900
 C    2.79422000   -4.80905400   -0.05597900
 H    3.46746200   -5.19642800    1.96392700
 H    2.53630500   -4.25139200   -2.12623900
 C    1.42470300   -5.37632700    0.05597900
 C    0.69626500   -5.83932500   -1.05717900
 C    0.69509900   -5.14214400    1.23540100
 C   -0.69626500   -5.83932500   -1.05717900
 H    1.22256400   -6.12629500   -1.96392700
 C   -0.69509900   -5.14214400    1.23540100
 H    1.21274900   -4.79962600    2.12623900
 C   -1.42470300   -5.37632700    0.05597900
 H   -1.22256400   -6.12629500   -1.96392700
 H   -1.21274900   -4.79962600    2.12623900
 C   -2.79422000   -4.80905400   -0.05597900
 C   -3.63669200   -4.62136000    1.05717900
 C   -3.14453600   -4.12755400   -1.23540100
 C   -4.62136000   -3.63669200    1.05717900
 H   -3.46746200   -5.19642800    1.96392700
 C   -4.12755400   -3.14453600   -1.23540100
 H   -2.53630500   -4.25139200   -2.12623900
 C   -4.80905400   -2.79422000   -0.05597900
 H   -5.19642800   -3.46746200    1.96392700
 H   -4.25139200   -2.53630500   -2.12623900
 C   -5.37632700   -1.42470300    0.05597900
 C   -5.83932500   -0.69626500   -1.05717900
 C   -5.14214400   -0.69509900    1.23540100
 C   -5.83932500    0.69626500   -1.05717900
 H   -6.12629500   -1.22256400   -1.96392700
 C   -5.14214400    0.69509900    1.23540100
 H   -4.79962600   -1.21274900    2.12623900
 C   -5.37632700    1.42470300    0.05597900
 H   -6.12629500    1.22256400   -1.96392700
 H   -4.79962600    1.21274900    2.12623900
 
100
[10]CPP 
 C    2.17369400    6.93144700    1.07235200
 C    0.81140100    7.21874100    1.07241500
 C    0.00597600    6.93192000   -0.04570600
 C    0.66490500    6.51978900   -1.21737000
 C    2.02519700    6.23291600   -1.21744000
 C    2.79459400    6.34383500   -0.04585800
 H    2.75168500    7.11194800    1.97495100
 H    0.35561900    7.61737100    1.97502300
 H    0.08360300    6.29070300   -2.10551500
 H    2.46436100    5.78854200   -2.10562100
 C   -1.46798300    6.77477300    0.04580700
 C   -2.02550000    6.23355700    1.21755800
 C   -2.31561300    6.88512400   -1.07250800
 C   -3.29472300    5.66623200    1.21750200
 H   -1.40924100    6.13278700    2.10597300
 C   -3.58667000    6.31699900   -1.07254800
 H   -1.95410700    7.37095800   -1.97506100
 C   -4.06975900    5.61174400    0.04571200
 H   -3.63069900    5.13980500    2.10588600
 H   -4.18972300    6.37171900   -1.97512600
 C    4.07946100    5.60469500    0.04571200
 C    4.89948100    5.36318600   -1.07254800
 C    4.37078200    4.88443000    1.21750200
 C    5.83257800    4.32989900   -1.07250800
 H    4.76516900    5.95363300   -1.97512600
 C    5.30255100    3.85264000    1.21755800
 H    3.76629700    5.04128700    2.10588600
 H    6.40634600    4.13621700   -1.97506100
 H    5.39714800    3.23540400    2.10597300
 C   -5.16976800    4.61817000   -0.04585800
 C   -5.30203500    3.85215400   -1.21744000
 C   -5.92048900    4.20924100    1.07235200
 C   -5.99522100    2.64708800   -1.21737000
 H   -4.74370100    4.13250400   -2.10562100
 C   -6.61469400    3.00240200    1.07241500
 H   -5.91354700    4.81472100    1.97495100
 C   -6.59080100    2.14776400   -0.04570600
 H   -5.95697900    2.02344500   -2.10551500
 H   -7.13465800    2.69211100    1.97502300
 C   -6.89682400    0.69738500    0.04580700
 C   -6.55437900   -0.00009000    1.21755800
 C   -7.26370500   -0.07465800   -1.07250800
 C   -6.40703200   -1.38250600    1.21750200
 H   -6.26810700    0.55486700    2.10597300
 C   -7.11616500   -1.45906600   -1.07254800
 H   -7.61405000    0.41928500   -1.97506100
 C   -6.59471000   -2.13644600    0.04571200
 H   -6.01019300   -1.86471300    2.10588600
 H   -7.35456100   -2.01569400   -1.97512600
 C   -5.98968700   -3.48964900   -0.04585800
 C   -5.30203500   -3.85215400   -1.21744000
 C   -5.83275700   -4.32999300    1.07235200
 C   -4.37015600   -4.88379900   -1.21737000
 H   -5.39612900   -3.23451400   -2.10562100
 C   -4.89950700   -5.36315500    1.07241500
 H   -6.40645800   -4.13628700    1.97495100
 C   -4.07931500   -5.60452900   -0.04570600
 H   -3.76521900   -5.04014500   -2.10551500
 H   -4.76508100   -5.95355500    1.97502300
 C   -2.79448800   -6.34376500    0.04580700
 C   -2.02532900   -6.23361300    1.21755800
 C   -2.17360400   -6.93126500   -1.07250800
 C   -0.66504100   -6.52066800    1.21750200
 H   -2.46466200   -5.78986000    2.10597300
 C   -0.81136200   -7.21875200   -1.07254800
 H   -2.75163500   -7.11182500   -1.97506100
 C   -0.00599600   -6.93214000    0.04571200
 H   -0.08380400   -6.29226100    2.10588600
 H   -0.35564500   -7.61748600   -1.97512600
 C    1.46793800   -6.77489200   -0.04585800
 C    2.02519700   -6.23291600   -1.21744000
 C    2.31564700   -6.88532300    1.07235200
 C    3.29431700   -5.66544200   -1.21737000
 H    1.40871000   -6.13154400   -2.10562100
 C    3.58663200   -6.31701400    1.07241500
 H    1.95413900   -7.37108700    1.97495100
 C    4.06964600   -5.61155400   -0.04570600
 H    3.62994600   -5.13842600   -2.10551500
 H    4.18967600   -6.37161100    1.97502300
 C    5.16973500   -4.61804800    0.04580700
 C    5.30265700   -3.85249500    1.21755800
 C    5.92034400   -4.20909900   -1.07250800
 C    5.99601500   -2.64748800    1.21750200
 H    4.74486200   -4.13319800    2.10597300
 C    6.61471600   -3.00236800   -1.07254800
 H    5.91344600   -4.81463500   -1.97506100
 C    6.59100400   -2.14785200    0.04571200
 H    5.95839900   -2.02411800    2.10588600
 H    7.13476000   -2.69217100   -1.97512600
 C    6.89692300   -0.69746500   -0.04585800
 C    6.55367600    0.00000000   -1.21744000
 C    7.26390600    0.07462900    1.07235200
 C    6.40615500    1.38236300   -1.21737000
 H    6.26676000   -0.55498800   -2.10562100
 C    7.11616700    1.45902600    1.07241500
 H    7.61418200   -0.41929500    1.97495100
 C    6.59449400    2.13639800   -0.04570600
 H    6.00864900    1.86442300   -2.10551500
 H    7.35444300    2.01568300    1.97502300
 C    5.98956000    3.48965500    0.04580700
 
120
[12]CPP 
 C   -0.69516000    7.89664800    1.20539900
 C    0.69516000    7.89664800    1.20539900
 C    1.42515700    8.18231000    0.03851700
 C    0.69599900    8.61644600   -1.08376900
 C   -0.69599900    8.61644600   -1.08376900
 C    2.85693300    7.79866600   -0.03851700
 C    3.70547100    7.81006100    1.08376900
 C    4.91097600    7.11406200    1.08376900
 C    5.32537700    6.37351000   -0.03851700
 C    4.55035100    6.49111800   -1.20539900
 C    3.34629800    7.18627800   -1.20539900
 C    6.37351000    5.32537700    0.03851700
 C    6.49111800    4.55035100    1.20539900
 C    7.18627800    3.34629800    1.20539900
 C    7.79866600    2.85693300    0.03851700
 C    7.81006100    3.70547100   -1.08376900
 C    7.11406200    4.91097600   -1.08376900
 C    8.18231000    1.42515700   -0.03851700
 C    8.61644600    0.69599900    1.08376900
 C    8.61644600   -0.69599900    1.08376900
 C    8.18231000   -1.42515700   -0.03851700
 C    7.89664800   -0.69516000   -1.20539900
 C    7.89664800    0.69516000   -1.20539900
 C    7.79866600   -2.85693300    0.03851700
 C    7.18627800   -3.34629800    1.20539900
 C    6.49111800   -4.55035100    1.20539900
 C    6.37351000   -5.32537700    0.03851700
 C    7.11406200   -4.91097600   -1.08376900
 C    7.81006100   -3.70547100   -1.08376900
 C    5.32537700   -6.37351000   -0.03851700
 C    4.91097600   -7.11406200    1.08376900
 C    3.70547100   -7.81006100    1.08376900
 C    2.85693300   -7.79866600   -0.03851700
 C    3.34629800   -7.18627800   -1.20539900
 C    4.55035100   -6.49111800   -1.20539900
 C    1.42515700   -8.18231000    0.03851700
 C    0.69516000   -7.89664800    1.20539900
 C   -0.69516000   -7.89664800    1.20539900
 C   -1.42515700   -8.18231000    0.03851700
 C   -0.69599900   -8.61644600   -1.08376900
 C    0.69599900   -8.61644600   -1.08376900
 C   -2.85693300   -7.79866600   -0.03851700
 C   -3.70547100   -7.81006100    1.08376900
 C   -4.91097600   -7.11406200    1.08376900
 C   -5.32537700   -6.37351000   -0.03851700
 C   -4.55035100   -6.49111800   -1.20539900
 C   -3.34629800   -7.18627800   -1.20539900
 C   -6.37351000   -5.32537700    0.03851700
 C   -6.49111800   -4.55035100    1.20539900
 C   -7.18627800   -3.34629800    1.20539900
 C   -7.79866600   -2.85693300    0.03851700
 C   -7.81006100   -3.70547100   -1.08376900
 C   -7.11406200   -4.91097600   -1.08376900
 C   -8.18231000   -1.42515700   -0.03851700
 C   -8.61644600   -0.69599900    1.08376900
 C   -8.61644600    0.69599900    1.08376900
 C   -8.18231000    1.42515700   -0.03851700
 C   -7.89664800    0.69516000   -1.20539900
 C   -7.89664800   -0.69516000   -1.20539900
 C   -7.79866600    2.85693300    0.03851700
 C   -7.18627800    3.34629800    1.20539900
 C   -6.49111800    4.55035100    1.20539900
 C   -6.37351000    5.32537700    0.03851700
 C   -7.11406200    4.91097600   -1.08376900
 C   -7.81006100    3.70547100   -1.08376900
 C   -5.32537700    6.37351000   -0.03851700
 C   -4.91097600    7.11406200    1.08376900
 C   -3.70547100    7.81006100    1.08376900
 C   -3.34629800    7.18627800   -1.20539900
 C   -4.55035100    6.49111800   -1.20539900
 H   -1.21869400    7.55437500    2.09317300
 H    1.21869400    7.55437500    2.09317300
 H    1.22517100    8.91745300   -1.98406500
 H   -1.22517100    8.91745300   -1.98406500
 H    3.39769700    8.33532600    1.98406500
 H    5.51975600    7.11015500    1.98406500
 H    4.83260700    5.93293400   -2.09317300
 H    2.72176800    7.15162800   -2.09317300
 H    5.93293400    4.83260700    2.09317300
 H    7.15162800    2.72176800    2.09317300
 H    8.33532600    3.39769700   -1.98406500
 H    7.11015500    5.51975600   -1.98406500
 H    8.91745300    1.22517100    1.98406500
 H    8.91745300   -1.22517100    1.98406500
 H    7.55437500   -1.21869400   -2.09317300
 H    7.55437500    1.21869400   -2.09317300
 H    7.15162800   -2.72176800    2.09317300
 H    5.93293400   -4.83260700    2.09317300
 H    7.11015500   -5.51975600   -1.98406500
 H    8.33532600   -3.39769700   -1.98406500
 H    5.51975600   -7.11015500    1.98406500
 H    3.39769700   -8.33532600    1.98406500
 H    2.72176800   -7.15162800   -2.09317300
 H    4.83260700   -5.93293400   -2.09317300
 H    1.21869400   -7.55437500    2.09317300
 H   -1.21869400   -7.55437500    2.09317300
 H   -1.22517100   -8.91745300   -1.98406500
 H    1.22517100   -8.91745300   -1.98406500
 H   -3.39769700   -8.33532600    1.98406500
 H   -5.51975600   -7.11015500    1.98406500
 H   -4.83260700   -5.93293400   -2.09317300
 H   -2.72176800   -7.15162800   -2.09317300
 H   -5.93293400   -4.83260700    2.09317300
 H   -7.15162800   -2.72176800    2.09317300
 H   -8.33532600   -3.39769700   -1.98406500
 H   -7.11015500   -5.51975600   -1.98406500
 H   -8.91745300   -1.22517100    1.98406500
 H   -8.91745300    1.22517100    1.98406500
 H   -7.55437500    1.21869400   -2.09317300
 H   -7.55437500   -1.21869400   -2.09317300
 H   -7.15162800    2.72176800    2.09317300
 H   -5.93293400    4.83260700    2.09317300
 H   -7.11015500    5.51975600   -1.98406500
 H   -8.33532600    3.39769700   -1.98406500
 H   -5.51975600    7.11015500    1.98406500
 H   -3.39769700    8.33532600    1.98406500
 H   -2.72176800    7.15162800   -2.09317300
 H   -4.83260700    5.93293400   -2.09317300
 C   -2.85693300    7.79866600   -0.03851700
 C   -1.42515700    8.18231000    0.03851700


140
[14]CPP 
 C    7.50127900   -6.65208500    1.09031000
 C    6.71794200   -6.96906700   -0.03418900
 C    6.92458000   -6.20700200   -1.19705400
 C    7.77292100   -5.10545000   -1.19705600
 C    8.45695200   -4.71102800   -0.03418400
 C    8.35056700   -5.54930500    1.09031500
 H    7.42022600   -7.25852500    1.98850100
 H    6.33252800   -6.41399100   -2.08373000
 H    7.82181100   -4.48015600   -2.08370300
 H    8.91617000   -5.31608700    1.98853000
 C    5.57478200   -7.91261600    0.03268600
 C    4.78824800   -7.97204100    1.19605100
 C    5.11465000   -8.62136300   -1.09187100
 C    3.54586500   -8.59626900    1.19644100
 H    5.10443600   -7.43079200    2.08299000
 C    3.87098000   -9.24635900   -1.09145700
 H    5.72516100   -8.65664200   -1.99026000
 C    3.02823000   -9.19226000    0.03349200
 H    2.92341200   -8.52686100    2.08374700
 H    3.53453700   -9.75766500   -1.98947500
 C    1.58885500   -9.54667600   -0.03263100
 C    0.85389100   -9.25932000   -1.19581600
 C    0.86726700   -9.98479700    1.09248700
 C   -0.53626100   -9.28310600   -1.19570700
 H    1.37316500   -8.90887200   -2.08299300
 C   -0.52444100  -10.00858700    1.09259100
 H    1.40236200  -10.28043400    1.99102100
 C   -1.26078800   -9.59539400   -0.03242300
 H   -1.06737100   -8.95067200   -2.08283000
 H   -1.04900500  -10.32237200    1.99117500
 C    9.07712500   -3.36465800    0.03267200
 C    9.64492000   -2.73875000   -1.09184500
 C    8.93350100   -2.58902100    1.19600900
 C    9.93141400   -1.37667200   -1.09141600
 H    9.83525000   -3.32002600   -1.99015000
 C    9.21965400   -1.22840700    1.19641600
 H    8.49100200   -3.03297400    2.08295400
 C    9.66368400   -0.57568700    0.03349400
 H   10.33971500   -0.92074800   -1.98946700
 H    8.99324300   -0.64429200    2.08362000
 C    9.63822700    0.90638000   -0.03276100
 C    9.17186500    1.54328200   -1.19574500
 C    9.87780800    1.71617700    1.09215800
 C    8.83928000    2.89325500   -1.19560100
 H    8.96536200    0.95154000   -2.08274300
 C    9.54489200    3.06769500    1.09229700
 H   10.30087300    1.27453600    1.99052200
 C    8.95653400    3.67372600   -0.03247500
 H    8.38142600    3.32147000   -2.08246500
 H    9.71447100    3.65511700    1.99078100
 C    8.29042800    4.99798600    0.03409000
 C    8.15548700    5.83202100   -1.09056200
 C    7.59393800    5.36935100    1.19709700
 C    7.26897500    6.90506000   -1.09069800
 H    8.72908100    5.61841400   -1.98856900
 C    6.70836600    6.44125000    1.19695300
 H    7.66489400    4.74672600    2.08416000
 C    6.47520700    7.19510900    0.03378900
 H    7.16742000    7.50841900   -1.98886800
 H    6.11006600    6.62840800    2.08385500
 C    5.30036400    8.09888800   -0.03323300
 C    4.51184300    8.13043600   -1.19638400
 C    4.81620700    8.79164700    1.09116900
 C    3.24882700    8.71169600   -1.19682500
 H    4.84604800    7.59957000   -2.08298100
 C    3.55182600    9.37368500    1.09068800
 H    5.42508400    8.84778700    1.98961500
 C    2.71138900    9.29057400   -0.03415600
 H    2.62875700    8.62002500   -2.08374900
 H    3.19797400    9.87299800    1.98878100
 C    1.26069400    9.59534300    0.03205800
 C    0.52439400   10.00855400   -1.09301600
 C    0.53622300    9.28390300    1.19556500
 C   -0.86728000    9.98481300   -1.09287600
 H    1.04894700   10.32266400   -1.99147900
 C   -0.85396900    9.26017000    1.19568700
 H    1.06734600    8.95232500    2.08300900
 C   -1.58885700    9.54667700    0.03230500
 H   -1.40241600   10.28066200   -1.99130200
 H   -1.37330100    8.91047800    2.08316100
 C   -3.02816800    9.19230600   -0.03379600
 C   -3.54555400    8.59553600   -1.19649300
 C   -3.87088700    9.24637100    1.09114200
 C   -4.78788700    7.97129900   -1.19602800
 H   -2.92279100    8.52534900   -2.08351100
 C   -5.11457300    8.62132800    1.09165900
 H   -3.53423400    9.75737500    1.98926700
 C   -5.57479400    7.91260600   -0.03281800
 H   -5.10375100    7.42940300   -2.08265500
 H   -5.72490300    8.65643200    1.99019000
 C   -6.71800400    6.96900500    0.03412600
 C   -7.50146100    6.65209900   -1.09034700
 C   -6.92513800    6.20748600    1.19722400
 C   -8.35076400    5.54937500   -1.09024300
 H   -7.42077700    7.25875400   -1.98841000
 C   -7.77354000    5.10592900    1.19730900
 H   -6.33363900    6.41499400    2.08415700
 C   -8.45699300    4.71106500    0.03430600
 H   -8.91665800    5.31627400   -1.98829100
 H   -7.82294300    4.48103300    2.08424100
 C   -9.07713500    3.36476200   -0.03252500
 C   -8.93284500    2.58891000   -1.19567300
 C   -9.64476000    2.73877500    1.09199800
 C   -9.21893300    1.22832400   -1.19606300
 H   -8.48964100    3.03268800   -2.08234400
 C   -9.93121100    1.37665200    1.09161000
 H   -9.83465100    3.31996900    1.99046300
 H   -8.99189300    0.64412000   -2.08301400
 H   -10.33917500    0.92069600    1.98981300
 C   -2.71140300   -9.29062100    0.03385000
 C   -3.55189900   -9.37376100   -1.09100800
 C   -3.24907700   -8.71253400    1.19674400
 C   -4.81623000   -8.79169700   -1.09145800
 H   -3.19815700   -9.87329600   -1.98900500
 C   -4.51210700   -8.13120600    1.19635500
 H   -2.62923400   -8.62155900    2.08393000
 C   -5.30027200   -8.09892700    0.03302100
 H   -5.42528600   -8.84814100   -1.98974900
 H   -4.84664400   -7.60109300    2.08328600
 C   -6.47517800   -7.19509800   -0.03390100
 C   -6.70781700   -6.44065000   -1.19684500
 C   -7.26882600   -6.90501200    1.09060100
 C   -7.59339100   -5.36880700   -1.19692300
 H   -6.10905100   -6.62730800   -2.08350600
 C   -8.15538200   -5.83196300    1.09050900
 H   -7.16704800   -7.50820200    1.98887400
 H   -7.66375500   -4.74566900   -2.08366500
 H   -8.72864200   -5.61813400    1.98868900
 C   -9.66365400    0.57568900   -0.03329800
 C   -8.29046600   -4.99791000   -0.03407900
 C   -8.95652700   -3.67371600    0.03257000
 C   -8.83996400   -2.89351600    1.19588900
 C   -9.54503500   -3.06769900   -1.09219100
 C   -9.17252200   -1.54349300    1.19606700
 H   -8.38273000   -3.32195100    2.08299800
 C   -9.87791300   -1.71620800   -1.09204000
 H   -9.71491000   -3.65520200   -1.99055100
 C   -9.63817900   -0.90645400    0.03291100
 H   -8.96675900   -0.95193200    2.08336600
 H   -10.30139600   -1.27464900   -1.99023400
 

160
[16]CPP 
 C    9.57681100    4.71954500    1.18975800
 C   10.10871100    3.43489800    1.18994600
 C   10.67429900    2.87891600    0.02954800
 C   10.78321600    3.71309000   -1.09750000
 C   10.25067000    4.99892600   -1.09773600
 C    9.58378600    5.51220800    0.02909500
 H    9.06073700    5.07548600    2.07667800
 H    9.99510700    2.81854800    2.07698700
 H   11.27109600    3.34111600   -1.99448300
 H   10.33275900    5.60663300   -1.99491400
 C   10.96328700    1.42504200   -0.02882900
 C   11.38259000    0.69571600    1.09821800
 C   10.65398000    0.69530800   -1.18957300
 C   11.38244200   -0.69604000    1.09808300
 H   11.69083500    1.22577100    1.99542800
 C   10.65381100   -0.69509200   -1.18971100
 H   10.31379000    1.22161200   -2.07666200
 C   10.96302200   -1.42509800   -0.02908200
 H   11.69053700   -1.22635100    1.99520300
 H   10.31353300   -1.22110300   -2.07693900
 C    8.76032600    6.74474100   -0.02955600
 C    8.02518800    7.04179700   -1.19010900
 C    8.54144000    7.55711500    1.09741000
 C    7.04197700    8.02491800   -1.19008000
 H    8.15637900    6.42890400   -2.07712200
 C    7.55723900    8.54115900    1.09745400
 H    9.13435300    7.40018500    1.99452200
 C    6.74482700    8.75995300   -0.02950900
 H    6.42904600    8.15613600   -2.07707000
 H    7.40026500    9.13401300    1.99459200
 C   10.67374000   -2.87891500    0.02924500
 C   10.78284500   -3.71326700   -1.09765400
 C   10.10806400   -3.43471300    1.18967900
 C   10.25039000   -4.99914300   -1.09774600
 H   11.27096200   -3.34145800   -1.99457300
 C    9.57606900   -4.71931300    1.18957700
 H    9.99451700   -2.81825900    2.07666100
 C    9.58328900   -5.51220800    0.02906400
 H   10.33279100   -5.60707100   -1.99474300
 H    9.05984600   -5.07508500    2.07647800
 C    8.75995300   -6.74482700   -0.02950900
 C    8.54115900   -7.55723900    1.09745400
 C    8.02491800   -7.04197700   -1.19008000
 C    7.55711500   -8.54144000    1.09741000
 H    9.13401300   -7.40026500    1.99459200
 C    7.04179700   -8.02518800   -1.19010900
 H    8.15613600   -6.42904600   -2.07707000
 C    6.74474100   -8.76032600   -0.02955600
 H    7.40018500   -9.13435300    1.99452200
 H    6.42890400   -8.15637900   -2.07712200
 C    5.51220800   -9.58378600    0.02909500
 C    4.99892600  -10.25067000   -1.09773600
 C    4.71954500   -9.57681100    1.18975800
 C    3.71309000  -10.78321600   -1.09750000
 H    5.60663300  -10.33275900   -1.99491400
 C    3.43489800  -10.10871100    1.18994600
 H    5.07548600   -9.06073700    2.07667800
 C    2.87891600  -10.67429900    0.02954800
 H    3.34111600  -11.27109600   -1.99448300
 H    2.81854800   -9.99510700    2.07698700
 C    1.42504200  -10.96328700   -0.02882900
 C    0.69530800  -10.65398000   -1.18957300
 C    0.69571600  -11.38259000    1.09821800
 C   -0.69509200  -10.65381100   -1.18971100
 H    1.22161200  -10.31379000   -2.07666200
 C   -0.69604000  -11.38244200    1.09808300
 H    1.22577100  -11.69083500    1.99542800
 C   -1.42509800  -10.96302200   -0.02908200
 H   -1.22110300  -10.31353300   -2.07693900
 H   -1.22635100  -11.69053700    1.99520300
 C   -2.87891500  -10.67374000    0.02924500
 C   -3.43471300  -10.10806400    1.18967900
 C   -3.71326700  -10.78284500   -1.09765400
 C   -4.71931300   -9.57606900    1.18957700
 H   -2.81825900   -9.99451700    2.07666100
 C   -4.99914300  -10.25039000   -1.09774600
 H   -3.34145800  -11.27096200   -1.99457300
 C   -5.51220800   -9.58328900    0.02906400
 H   -5.07508500   -9.05984600    2.07647800
 H   -5.60707100  -10.33279100   -1.99474300
 C   -6.74482700   -8.75995300   -0.02950900
 C   -7.04197700   -8.02491800   -1.19008000
 C   -7.55723900   -8.54115900    1.09745400
 C   -8.02518800   -7.04179700   -1.19010900
 H   -6.42904600   -8.15613600   -2.07707000
 C   -8.54144000   -7.55711500    1.09741000
 H   -7.40026500   -9.13401300    1.99459200
 C   -8.76032600   -6.74474100   -0.02955600
 H   -8.15637900   -6.42890400   -2.07712200
 H   -9.13435300   -7.40018500    1.99452200
 C   -9.58378600   -5.51220800    0.02909500
 C   -9.57681100   -4.71954500    1.18975800
 C   -10.25067000   -4.99892600   -1.09773600
 C   -10.10871100   -3.43489800    1.18994600
 H   -9.06073700   -5.07548600    2.07667800
 C   -10.78321600   -3.71309000   -1.09750000
 H   -10.33275900   -5.60663300   -1.99491400
 C   -10.67429900   -2.87891600    0.02954800
 H   -9.99510700   -2.81854800    2.07698700
 H   -11.27109600   -3.34111600   -1.99448300
 C   -10.96328700   -1.42504200   -0.02882900
 C   -11.38259000   -0.69571600    1.09821800
 C   -10.65398000   -0.69530800   -1.18957300
 C   -11.38244200    0.69604000    1.09808300
 H   -11.69083500   -1.22577100    1.99542800
 C   -10.65381100    0.69509200   -1.18971100
 H   -10.31379000   -1.22161200   -2.07666200
 C   -10.96302200    1.42509800   -0.02908200
 H   -11.69053700    1.22635100    1.99520300
 H   -10.31353300    1.22110300   -2.07693900
 C   -10.67374000    2.87891500    0.02924500
 C   -10.78284500    3.71326700   -1.09765400
 C   -10.10806400    3.43471300    1.18967900
 C   -10.25039000    4.99914300   -1.09774600
 H   -11.27096200    3.34145800   -1.99457300
 C   -9.57606900    4.71931300    1.18957700
 H   -9.99451700    2.81825900    2.07666100
 C   -9.58328900    5.51220800    0.02906400
 H   -10.33279100    5.60707100   -1.99474300
 H   -9.05984600    5.07508500    2.07647800
 C   -8.75995300    6.74482700   -0.02950900
 C   -8.54115900    7.55723900    1.09745400
 C   -8.02491800    7.04197700   -1.19008000
 C   -7.55711500    8.54144000    1.09741000
 H   -9.13401300    7.40026500    1.99459200
 C   -7.04179700    8.02518800   -1.19010900
 H   -8.15613600    6.42904600   -2.07707000
 C   -6.74474100    8.76032600   -0.02955600
 H   -7.40018500    9.13435300    1.99452200
 H   -6.42890400    8.15637900   -2.07712200
 C   -5.51220800    9.58378600    0.02909500
 C   -4.99892600   10.25067000   -1.09773600
 C   -4.71954500    9.57681100    1.18975800
 C   -3.71309000   10.78321600   -1.09750000
 H   -5.60663300   10.33275900   -1.99491400
 C   -3.43489800   10.10871100    1.18994600
 H   -5.07548600    9.06073700    2.07667800
 C   -2.87891600   10.67429900    0.02954800
 H   -3.34111600   11.27109600   -1.99448300
 H   -2.81854800    9.99510700    2.07698700
 C   -1.42504200   10.96328700   -0.02882900
 C   -0.69530800   10.65398000   -1.18957300
 C   -0.69571600   11.38259000    1.09821800
 C    0.69509200   10.65381100   -1.18971100
 H   -1.22161200   10.31379000   -2.07666200
 C    0.69604000   11.38244200    1.09808300
 H   -1.22577100   11.69083500    1.99542800
 C    1.42509800   10.96302200   -0.02908200
 H    1.22110300   10.31353300   -2.07693900
 H    1.22635100   11.69053700    1.99520300
 C    2.87891500   10.67374000    0.02924500
 C    3.71326700   10.78284500   -1.09765400
 C    3.43471300   10.10806400    1.18967900
 C    4.99914300   10.25039000   -1.09774600
 H    3.34145800   11.27096200   -1.99457300
 C    4.71931300    9.57606900    1.18957700
 H    2.81825900    9.99451700    2.07666100
 C    5.51220800    9.58328900    0.02906400
 H    5.60707100   10.33279100   -1.99474300
 H    5.07508500    9.05984600    2.07647800

 

 
180
[18]CPP 
 C    1.18478500   11.07082000    4.76892200
 C    1.18466100   11.54650200    3.46235000
 C    0.02592000   12.09340900    2.88483800
 C   -1.10290500   12.23287400    3.71179600
 C   -1.10278300   11.75677500    5.01946400
 C    0.02612700   11.11828900    5.56302700
 H    2.07217900   10.57212800    5.14785800
 H    2.07190700   11.40819300    2.85128600
 H   -1.99925300   12.70576100    3.31957400
 H   -1.99905300   11.86679100    5.62402600
 C   -0.02621100   12.35079000    1.42507000
 C    1.10245000   12.76526900    0.69582600
 C   -1.18478700   12.03388400    0.69523200
 C    1.10245000   12.76526900   -0.69582600
 H    1.99863100   13.07583000    1.22622200
 C   -1.18478700   12.03388400   -0.69523200
 H   -2.07189800   11.69447000    1.22208600
 C   -0.02621100   12.35079000   -1.42507000
 H    1.99863100   13.07583000   -1.22622200
 H   -2.07189800   11.69447000   -1.22208600
 C   -0.02598100   10.37688900    6.84654800
 C   -1.18446100    9.66480100    7.20174600
 C    1.10265600   10.22557300    7.67166900
 C   -1.18447200    8.77087100    8.26676700
 H   -2.07156700    9.74339500    6.57997400
 C    1.10266500    9.33087000    8.73760000
 H    1.99877500   10.80455700    7.46517700
 C   -0.02600400    8.54450700    9.02966600
 H   -2.07158300    8.17214600    8.45197900
 H    1.99880200    9.22782800    9.34359700
 C    0.02592000   12.09340900   -2.88483800
 C   -1.10290500   12.23287400   -3.71179600
 C    1.18466100   11.54650200   -3.46235000
 C   -1.10278300   11.75677500   -5.01946400
 H   -1.99925300   12.70576100   -3.31957400
 C    1.18478500   11.07082000   -4.76892200
 H    2.07190700   11.40819300   -2.85128600
 C    0.02612700   11.11828900   -5.56302700
 H   -1.99905300   11.86679100   -5.62402600
 H    2.07217900   10.57212800   -5.14785800
 C   -0.02598100   10.37688900   -6.84654800
 C    1.10265600   10.22557300   -7.67166900
 C   -1.18446100    9.66480100   -7.20174600
 C    1.10266500    9.33087000   -8.73760000
 H    1.99877500   10.80455700   -7.46517700
 C   -1.18447200    8.77087100   -8.26676700
 H   -2.07156700    9.74339500   -6.57997400
 C   -0.02600400    8.54450700   -9.02966600
 H    1.99880200    9.22782800   -9.34359700
 H   -2.07158300    8.17214600   -8.45197900
 C    0.02606400    7.40894000   -9.98237400
 C   -1.10270400    6.98455500  -10.70571900
 C    1.18468800    6.61853700  -10.07305100
 C   -1.10268900    5.77942800  -11.40167500
 H   -1.99897200    7.59904800  -10.70918200
 C    1.18471100    5.41443800  -10.76841100
 H    2.07183100    6.90514100   -9.51576400
 C    0.02609700    4.94080500  -11.40769200
 H   -1.99897500    5.47527500  -11.93560900
 H    2.07187300    4.78853300  -10.73805900
 C   -0.02602500    3.54796400  -11.91480800
 C   -1.18448500    2.77413200  -11.72924900
 C    1.10259700    2.90180400  -12.44983200
 C   -1.18453800    1.40482900  -11.97086500
 H   -2.07150000    3.23393600  -11.30321800
 C    1.10255400    1.53131400  -12.69161400
 H    1.99875400    3.47810000  -12.66360400
 C   -0.02609600    0.74112800  -12.40997700
 H   -2.07164000    0.82709300  -11.72794400
 H    1.99868400    1.06292800  -13.08970000
 C    0.02609600   -0.74112800  -12.40997700
 C    1.18453800   -1.40482900  -11.97086500
 C   -1.10255400   -1.53131400  -12.69161400
 C    1.18448500   -2.77413200  -11.72924900
 H    2.07164000   -0.82709300  -11.72794400
 C   -1.10259700   -2.90180400  -12.44983200
 H   -1.99868400   -1.06292800  -13.08970000
 H    2.07150000   -3.23393600  -11.30321800
 H   -1.99875400   -3.47810000  -12.66360400
 C   -1.18478500  -11.07082000   -4.76892200
 C    1.10278300  -11.75677500   -5.01946400
 C   -1.18466100  -11.54650200   -3.46235000
 H   -2.07217900  -10.57212800   -5.14785800
 C    1.10290500  -12.23287400   -3.71179600
 H    1.99905300  -11.86679100   -5.62402600
 C   -0.02592000  -12.09340900   -2.88483800
 H   -2.07190700  -11.40819300   -2.85128600
 H    1.99925300  -12.70576100   -3.31957400
 C    0.02621100  -12.35079000   -1.42507000
 C    1.18478700  -12.03388400   -0.69523200
 C   -1.10245000  -12.76526900   -0.69582600
 C    1.18478700  -12.03388400    0.69523200
 H    2.07189800  -11.69447000   -1.22208600
 C   -1.10245000  -12.76526900    0.69582600
 H   -1.99863100  -13.07583000   -1.22622200
 C    0.02621100  -12.35079000    1.42507000
 H    2.07189800  -11.69447000    1.22208600
 H   -1.99863100  -13.07583000    1.22622200
 C   -0.02592000  -12.09340900    2.88483800
 C    1.10290500  -12.23287400    3.71179600
 C   -1.18466100  -11.54650200    3.46235000
 C    1.10278300  -11.75677500    5.01946400
 H    1.99925300  -12.70576100    3.31957400
 C   -1.18478500  -11.07082000    4.76892200
 H   -2.07190700  -11.40819300    2.85128600
 C   -0.02612700  -11.11828900    5.56302700
 H    1.99905300  -11.86679100    5.62402600
 H   -2.07217900  -10.57212800    5.14785800
 C    0.02598100  -10.37688900    6.84654800
 C   -1.10265600  -10.22557300    7.67166900
 C    1.18446100   -9.66480100    7.20174600
 C   -1.10266500   -9.33087000    8.73760000
 H   -1.99877500  -10.80455700    7.46517700
 C    1.18447200   -8.77087100    8.26676700
 H    2.07156700   -9.74339500    6.57997400
 C    0.02600400   -8.54450700    9.02966600
 H   -1.99880200   -9.22782800    9.34359700
 H    2.07158300   -8.17214600    8.45197900
 C   -0.02606400   -7.40894000    9.98237400
 C    1.10270400   -6.98455500   10.70571900
 C   -1.18468800   -6.61853700   10.07305100
 C    1.10268900   -5.77942800   11.40167500
 H    1.99897200   -7.59904800   10.70918200
 C   -1.18471100   -5.41443800   10.76841100
 H   -2.07183100   -6.90514100    9.51576400
 C   -0.02609700   -4.94080500   11.40769200
 H    1.99897500   -5.47527500   11.93560900
 H   -2.07187300   -4.78853300   10.73805900
 C    0.02602500   -3.54796400   11.91480800
 C   -1.10259700   -2.90180400   12.44983200
 C    1.18448500   -2.77413200   11.72924900
 C   -1.10255400   -1.53131400   12.69161400
 H   -1.99875400   -3.47810000   12.66360400
 C    1.18453800   -1.40482900   11.97086500
 H    2.07150000   -3.23393600   11.30321800
 C    0.02609600   -0.74112800   12.40997700
 H   -1.99868400   -1.06292800   13.08970000
 H    2.07164000   -0.82709300   11.72794400
 C   -0.02609600    0.74112800   12.40997700
 C   -1.18453800    1.40482900   11.97086500
 C    1.10255400    1.53131400   12.69161400
 C   -1.18448500    2.77413200   11.72924900
 H   -2.07164000    0.82709300   11.72794400
 C    1.10259700    2.90180400   12.44983200
 H    1.99868400    1.06292800   13.08970000
 C   -0.02602500    3.54796400   11.91480800
 H   -2.07150000    3.23393600   11.30321800
 H    1.99875400    3.47810000   12.66360400
 C    0.02609700    4.94080500   11.40769200
 C   -1.10268900    5.77942800   11.40167500
 C    1.18471100    5.41443800   10.76841100
 C   -1.10270400    6.98455500   10.70571900
 H   -1.99897500    5.47527500   11.93560900
 C    1.18468800    6.61853700   10.07305100
 H    2.07187300    4.78853300   10.73805900
 C    0.02606400    7.40894000    9.98237400
 H   -1.99897200    7.59904800   10.70918200
 H    2.07183100    6.90514100    9.51576400
 C   -0.02612700  -11.11828900   -5.56302700
 C    0.02602500   -3.54796400  -11.91480800
 C    0.02598100  -10.37688900   -6.84654800
 C   -1.10265600  -10.22557300   -7.67166900
 C    1.18446100   -9.66480100   -7.20174600
 C   -1.10266500   -9.33087000   -8.73760000
 H   -1.99877500  -10.80455700   -7.46517700
 C    1.18447200   -8.77087100   -8.26676700
 H    2.07156700   -9.74339500   -6.57997400
 C    0.02600400   -8.54450700   -9.02966600
 H   -1.99880200   -9.22782800   -9.34359700
 H    2.07158300   -8.17214600   -8.45197900
 C   -0.02609700   -4.94080500  -11.40769200
 C    1.10268900   -5.77942800  -11.40167500
 C   -1.18471100   -5.41443800  -10.76841100
 C    1.10270400   -6.98455500  -10.70571900
 H    1.99897500   -5.47527500  -11.93560900
 C   -1.18468800   -6.61853700  -10.07305100
 H   -2.07187300   -4.78853300  -10.73805900
 C   -0.02606400   -7.40894000   -9.98237400
 H    1.99897200   -7.59904800  -10.70918200
 H   -2.07183100   -6.90514100   -9.51576400
 


200
[20]CPP 
 C   11.59603000    8.13230800   -1.10538200
 C   12.33826600    6.95518900   -1.10477700
 C   12.37936400    6.11954000    0.02534700
 C   11.71624200    6.56477900    1.18174400
 C   10.97465400    7.74100500    1.18117100
 C   10.85925300    8.53042800    0.02414300
 H   11.57779900    8.74761900   -2.00088600
 H   12.88608300    6.67291900   -1.99980700
 H   11.71041100    5.93813800    2.06891300
 H   10.40637600    8.00657600    2.06792500
 C   12.96411200    4.75743600   -0.02110200
 C   12.83189800    3.97065900   -1.17813700
 C   13.53980500    4.15138800    1.10959400
 C   13.17361100    2.62280000   -1.17770200
 H   12.37509400    4.39859200   -2.06583200
 C   13.88178500    2.80248500    1.11002300
 H   13.71114300    4.74245200    2.00522300
 C   13.66453600    1.99471900   -0.02023800
 H   12.97598300    2.02837900   -2.06505900
 H   14.31392200    2.36496000    2.00595000
 C    9.88225300    9.64514700   -0.02353800
 C    9.58364900   10.42719800    1.10623800
 C    9.11529200    9.86360500   -1.18080100
 C    8.51396500   11.31729500    1.10561700
 H   10.19088800   10.32804000    2.00194500
 C    8.04640100   10.75296700   -1.18140100
 H    9.30449700    9.26586600   -2.06776900
 C    7.69139900   11.46812300   -0.02478800
 H    8.30555600   11.89694000    2.00084600
 H    7.42481500   10.82980900   -2.06882300
 C   13.79948000    0.51858300    0.02696000
 C   13.42844000   -0.18838800    1.18358200
 C   14.16177300   -0.23613500   -1.10278300
 C   13.33683900   -1.57586900    1.18349900
 H   13.12463200    0.36010800    2.07051800
 C   14.07008300   -1.62468700   -1.10286800
 H   14.50914200    0.27268700   -1.99793200
 C   13.61172000   -2.32534100    0.02679800
 H   12.96355100   -2.07979200    2.07035900
 H   14.34753700   -2.17467800   -1.99806700
 C   13.28393900   -3.77092600   -0.02054300
 C   12.71438500   -4.32885100   -1.17793400
 C   13.39352300   -4.60042500    1.10954200
 C   12.19854100   -5.62012600   -1.17841900
 H   12.59632500   -3.71346800   -2.06516100
 C   12.87732000   -5.89272300    1.10903300
 H   13.87966500   -4.22362700    2.00539400
 C   12.22666000   -6.41769200   -0.02155600
 H   11.68918400   -5.98417100   -2.06601200
 H   12.96986100   -6.50136000    2.00449800
 C   11.46830400   -7.69133700    0.02478800
 C   10.75311400   -8.04628800    1.18139700
 C   11.31746700   -8.51392100   -1.10560100
 C    9.86372000   -9.11514900    1.18080800
 H   10.82996000   -7.42468000    2.06880300
 C   10.42733700   -9.58357900   -1.10621000
 H   11.89712800   -8.30554800   -2.00082800
 C    9.64526200   -9.88213600    0.02355900
 H    9.26595400   -9.30430800    2.06776700
 H   10.32816700  -10.19082800   -2.00191000
 C    8.53051000  -10.85909800   -0.02412300
 C    8.13234400  -11.59584700    1.10540700
 C    7.74111100  -10.97449400   -1.18116500
 C    6.95520200  -12.33804400    1.10478800
 H    8.74764000  -11.57762500    2.00092000
 C    6.56485800  -11.71604100   -1.18175000
 H    8.00672200  -10.40624300   -2.06792500
 C    6.11957300  -12.37912900   -0.02535400
 H    6.67289400  -12.88584000    1.99981900
 H    5.93823600  -11.71020200   -2.06893300
 C    4.75745000  -12.96383100    0.02108400
 C    4.15138900  -13.53951400   -1.10960800
 C    3.97067300  -12.83158800    1.17811800
 C    2.80247700  -13.88146900   -1.11003300
 H    4.74244600  -13.71086900   -2.00523800
 C    2.62280900  -13.17327200    1.17768800
 H    4.39861900  -12.37478600    2.06580900
 H    2.36494400  -14.31360000   -2.00595900
 H    2.02839300  -12.97562500    2.06504300
 C   -13.53980500   -4.15138800    1.10959400
 C   -12.83189900   -3.97065900   -1.17813700
 C   -13.88178500   -2.80248500    1.11002300
 H   -13.71114300   -4.74245200    2.00522300
 C   -13.17361100   -2.62280000   -1.17770200
 H   -12.37509400   -4.39859200   -2.06583200
 C   -13.66453600   -1.99471900   -0.02023800
 H   -14.31392200   -2.36496000    2.00595000
 H   -12.97598300   -2.02837900   -2.06505900
 C   -13.79948000   -0.51858300    0.02696000
 C   -14.16177300    0.23613500   -1.10278300
 C   -13.42844000    0.18838800    1.18358200
 C   -14.07008300    1.62468700   -1.10286800
 H   -14.50914200   -0.27268700   -1.99793200
 C   -13.33683900    1.57586900    1.18349900
 H   -13.12463200   -0.36010800    2.07051800
 C   -13.61172000    2.32534100    0.02679800
 H   -14.34753700    2.17467800   -1.99806700
 H   -12.96355100    2.07979200    2.07035900
 C   -13.28393900    3.77092600   -0.02054300
 C   -12.71438500    4.32885100   -1.17793400
 C   -13.39352300    4.60042500    1.10954200
 C   -12.19854100    5.62012600   -1.17841900
 H   -12.59632500    3.71346800   -2.06516100
 C   -12.87732000    5.89272300    1.10903300
 H   -13.87966500    4.22362700    2.00539400
 C   -12.22666000    6.41769200   -0.02155600
 H   -11.68918400    5.98417100   -2.06601200
 H   -12.96986100    6.50136000    2.00449800
 C   -11.46830400    7.69133700    0.02478800
 C   -10.75311400    8.04628800    1.18139700
 C   -11.31746700    8.51392100   -1.10560100
 C   -9.86372000    9.11514900    1.18080800
 H   -10.82995900    7.42468000    2.06880300
 C   -10.42733700    9.58357900   -1.10621000
 H   -11.89712800    8.30554800   -2.00082800
 C   -9.64526200    9.88213600    0.02355900
 H   -9.26595400    9.30430800    2.06776700
 H   -10.32816700   10.19082800   -2.00191000
 C   -8.53051000   10.85909800   -0.02412300
 C   -7.74111100   10.97449400   -1.18116500
 C   -8.13234400   11.59584700    1.10540700
 C   -6.56485800   11.71604100   -1.18174900
 H   -8.00672200   10.40624300   -2.06792500
 C   -6.95520200   12.33804400    1.10478900
 H   -8.74764000   11.57762500    2.00092000
 C   -6.11957300   12.37912900   -0.02535400
 H   -5.93823600   11.71020200   -2.06893300
 H   -6.67289400   12.88584000    1.99981900
 C   -4.75744900   12.96383100    0.02108400
 C   -3.97067300   12.83158800    1.17811800
 C   -4.15138900   13.53951400   -1.10960800
 C   -2.62280900   13.17327200    1.17768800
 H   -4.39861900   12.37478600    2.06580900
 C   -2.80247700   13.88146900   -1.11003300
 H   -4.74244600   13.71086900   -2.00523800
 C   -1.99471900   13.66420300    0.02022800
 H   -2.02839300   12.97562500    2.06504300
 H   -2.36494400   14.31360000   -2.00595900
 C   -0.51858300   13.79914400   -0.02696200
 C    0.23613100   14.16141900    1.10279300
 C    0.18839100   13.42814200   -1.18359100
 C    1.62468100   14.06973600    1.10287800
 H   -0.27269500   14.50877300    1.99794500
 C    1.57587400   13.33654800   -1.18350800
 H   -0.36010100   13.12436100   -2.07054000
 C    2.32534000   13.61140200   -0.02679900
 H    2.17467100   14.34717900    1.99808100
 H    2.07980200   12.96329400   -2.07037900
 C    3.77093000   13.28364000    0.02053900
 C    4.32885900   12.71406500    1.17792000
 C    4.60043500   13.39327100   -1.10953500
 C    5.62014700   12.19825900    1.17840500
 H    3.71347000   12.59596800    2.06513800
 C    5.89275000   12.87710600   -1.10902600
 H    4.22363300   13.87942400   -2.00538000
 C    6.41772700   12.22643400    0.02155100
 H    5.98419700   11.68889000    2.06598900
 H    6.50139100   12.96968700   -2.00448400
 C   -12.96411200   -4.75743600   -0.02110200
 C    1.99471900  -13.66420300    0.02022800
 C   -12.37936400   -6.11954000    0.02534700
 C   -11.71624200   -6.56477900    1.18174400
 C   -12.33826600   -6.95518900   -1.10477700
 C   -10.97465400   -7.74100500    1.18117100
 H   -11.71041100   -5.93813800    2.06891300
 C   -11.59603000   -8.13230800   -1.10538200
 H   -12.88608300   -6.67291900   -1.99980700
 H   -10.40637600   -8.00657600    2.06792500
 H   -11.57779900   -8.74761900   -2.00088600
 C    0.51858300  -13.79914400   -0.02696200
 C   -0.18839100  -13.42814100   -1.18359100
 C   -0.23613100  -14.16141900    1.10279300
 C   -1.57587400  -13.33654800   -1.18350800
 H    0.36010100  -13.12436100   -2.07054000
 C   -1.62468100  -14.06973600    1.10287800
 H    0.27269500  -14.50877300    1.99794400
 H   -2.07980200  -12.96329400   -2.07037900
 H   -2.17467100  -14.34717900    1.99808100
 C   -2.32534000  -13.61140200   -0.02679900
 C   -10.85925300   -8.53042800    0.02414300
 C   -3.77093000  -13.28364000    0.02053900
 C   -4.32885900  -12.71406500    1.17792000
 C   -4.60043500  -13.39327100   -1.10953500
 C   -5.62014700  -12.19825900    1.17840500
 H   -3.71347000  -12.59596800    2.06513800
 C   -5.89275000  -12.87710600   -1.10902600
 H   -4.22363300  -13.87942400   -2.00538000
 C   -6.41772700  -12.22643400    0.02155100
 H   -5.98419700  -11.68889000    2.06598900
 H   -6.50139100  -12.96968700   -2.00448400
 C   -9.88225300   -9.64514700   -0.02353800
 C   -9.11529200   -9.86360500   -1.18080100
 C   -9.58364900  -10.42719800    1.10623800
 C   -8.04640100  -10.75296700   -1.18140100
 H   -9.30449700   -9.26586600   -2.06776900
 C   -8.51396500  -11.31729500    1.10561800
 H   -10.19088800  -10.32804000    2.00194500
 C   -7.69139900  -11.46812300   -0.02478800
 H   -7.42481500  -10.82980900   -2.06882300
 H   -8.30555600  -11.89694000    2.00084600

 
44
methylene-bridged [4]CPP 
 C    2.49508400    1.09935200   -1.03415700
 C    2.68175600    0.68958100    0.30707900
 C    2.18566200    1.49359700    1.34896900
 C    1.21202600    2.44276200    1.03394600
 C    0.81078500    2.64754400   -0.30723000
 C    1.59105400    2.11497100   -1.34920000
 C    0.06459100    2.83050700    1.96442800
 C   -1.09935100    2.49505400    1.03415800
 C   -0.68957500    2.68171600   -0.30707900
 C   -2.11499000    1.59104800    1.34920000
 C   -2.64758000    0.81079200    0.30722900
 C   -2.44278600    1.21202300   -1.03394600
 C   -1.49360100    2.18564000   -1.34896800
 C   -2.68175800   -0.68958300    0.30707900
 C   -2.49508100   -1.09935100   -1.03415800
 C   -2.83054200    0.06459100   -1.96442700
 C   -2.18566300   -1.49359700    1.34896900
 C   -1.21202400   -2.44276000    1.03394500
 C   -0.81078300   -2.64754100   -0.30722800
 C   -1.59105300   -2.11496900   -1.34920000
 C   -0.06458900   -2.83050600    1.96442800
 C    1.09935300   -2.49506000    1.03415600
 C    0.68957500   -2.68172100   -0.30707900
 C    2.11499200   -1.59105000    1.34919900
 C    2.64757600   -0.81078900    0.30722900
 C    2.44278000   -1.21202200   -1.03394700
 C    1.49360000   -2.18563900   -1.34897000
 C    2.83054100   -0.06458900   -1.96442800
 H    2.30789200    1.19029500    2.38634100
 H    1.29330500    2.25051400   -2.38652500
 H    0.05158400    2.25399700    2.89396600
 H    0.08869200    3.89647600    2.23084700
 H   -2.25054400    1.29330200    2.38652500
 H   -1.19029400    2.30786000   -2.38634100
 H   -3.89651500    0.08869400   -2.23082800
 H   -2.25404600    0.05158300   -2.89397300
 H   -2.30789400   -1.19029700    2.38634200
 H   -1.29330300   -2.25051400   -2.38652500
 H   -0.08869500   -3.89647300    2.23085200
 H   -0.05157900   -2.25399200    2.89396300
 H    2.25054500   -1.29330800    2.38652400
 H    1.19029400   -2.30786200   -2.38634300
 H    3.89651400   -0.08869700   -2.23082900
 H    2.25404400   -0.05157900   -2.89397300 

66
methylene-bridged [6]CPP
 C   0.27072400    4.02303600   -1.04649700
 C   0.72509900    4.00064300    0.29387600
 C  -0.19950400    3.97949900    1.35075300
 C  -1.53366900    3.72904200    1.04650400
 C  -1.95740600    3.56348500   -0.29392600
 C  -1.07398900    3.83694500   -1.35075900
 C  -2.59530900    3.17598400    1.98552800
 C  -3.34889000    2.24593200    1.04648100
 C  -3.86054800    0.98849700    1.35070200
 C  -4.06517900    0.08666000    0.29387000
 C  -3.99649300    0.53640000   -1.04657600
 C  -3.54637900    1.81708800   -1.35078000
 C  -3.10216900    2.62816000   -0.29388100
 C  -3.82718100   -1.37234700    0.29387500
 C  -3.61950200   -1.77712900   -1.04647500
 C  -4.04816900   -0.65953100   -1.98556600
 C  -3.34662500   -2.16244300    1.35079800
 C  -2.46276600   -3.19277100    1.04655100
 C  -2.10759600   -3.47710000   -0.29389100
 C  -2.78618200   -2.84881800   -1.35071800
 C  -1.45291200   -3.83547400    1.98558600
 C  -0.27072300   -4.02302600    1.04650200
 C  -0.72510000   -4.00064300   -0.29387200
 C   1.07399200   -3.83693100    1.35075600
 C   1.95740600   -3.56348000    0.29391900
 C   1.53366300   -3.72904000   -1.04650900
 C   0.19949700   -3.97949900   -1.35075200
 C   3.10217800   -2.62816500    0.29386800
 C   3.34888500   -2.24593100   -1.04649300
 C   2.59530000   -3.17597900   -1.98553800
 C   3.54639900   -1.81710200    1.35077000
 C   3.99650500   -0.53641100    1.04657200
 C   4.06517400   -0.08666000   -0.29387300
 C   3.86053600   -0.98849200   -1.35070800
 C   4.04816000    0.65951800    1.98556900
 C   3.61949500    1.77712100    1.04648300
 C   3.82718300    1.37234600   -0.29387000
 C   2.78617400    2.84880700    1.35072700
 C   2.10759300    3.47709700    0.29390000
 C   2.46277500    3.19277800   -1.04654300
 C   3.34664100    2.16245700   -1.35078600
 C   1.45291800    3.83547900   -1.98557600
 H   0.13849300    3.94179100    2.38395600
 H  -1.38234500    3.69356600   -2.38396800
 H  -3.24595800    3.97221800    2.37786600
 H  -2.16911800    2.65450600    2.84922400
 H  -3.89072300    0.64974000    2.38390400
 H  -3.34451600    2.09090400   -2.38395700
 H  -5.06300100   -0.82494600   -2.37802200
 H  -3.38332100   -0.55116900   -2.84915700
 H  -3.48278300   -1.85072400    2.38398400
 H  -2.50796500   -3.04432800   -2.38394100
 H  -1.81703900   -4.79700700    2.37818100
 H  -1.21429500   -3.20540100    2.84907300
 H   1.38235200   -3.69355000    2.38396500
 H  -0.13850300   -3.94178500   -2.38395400
 H   3.24594400   -3.97221700   -2.37787700
 H   2.16910700   -2.65450200   -2.84923300
 H   3.34453200   -2.09091900    2.38394500
 H   3.89070800   -0.64972900   -2.38390900
 H   5.06298800    0.82493500    2.37803500
 H   3.38330500    0.55114500    2.84915300
 H   2.50795100    3.04431000    2.38395000
 H   3.48279700    1.85073800   -2.38397400
 H   1.81704900    4.79701000   -2.37817100
 H   1.21430200    3.20540700   -2.84906600 

88
methylene-bridged [8]CPP 
 C  -3.87532300   -3.69395700    1.05007300
 C  -3.56687400   -4.02865000   -0.29039700
 C  -4.15489300   -3.32309100   -1.35139700
 C  -4.88910600   -2.18207400   -1.05005800
 C  -5.08168700   -1.76967500    0.29041600
 C  -4.65221900   -2.58154600    1.35141100
 C  -5.30091500   -1.06311700   -1.99146600
 C  -5.35242600    0.12810500   -1.05007400
 C  -5.11500600    1.46400700   -1.35140200
 C  -4.84458900    2.34174800   -0.29040400
 C  -5.00010800    1.91398900    1.05006600
 C  -5.28791400    0.58802600    1.35140300
 C  -5.37111500   -0.32666200    0.29040400
 C   3.56687600    4.02865200   -0.29039700
 C   3.87532400    3.69395900    1.05007200
 C   2.99642700    4.49970800    1.99147300
 C   4.15489500    3.32309300   -1.35139700
 C   4.88910800    2.18207500   -1.05005700
 C   5.08168700    1.76967600    0.29041700
 C   4.65221900    2.58154800    1.35141100
 C   5.30091700    1.06311800   -1.99146500
 C   5.35242500   -0.12810400   -1.05007300
 C   5.37111200    0.32666200    0.29040500
 C   5.11500500   -1.46400600   -1.35140200
 C   4.84458300   -2.34174600   -0.29040300
 C   5.00009900   -1.91398800    1.05006700
 C   5.28790800   -0.58802500    1.35140400
 C   4.02886400   -3.56674400   -0.29040300
 C   3.69412000   -3.87514400    1.05007000
 C   4.50000700   -2.99636900    1.99146900
 C   3.32323300   -4.15466600   -1.35140400
 C   2.18210300   -4.88871300   -1.05006800
 C   1.76967800   -5.08124200    0.29040000
 C   2.58160200   -4.65188000    1.35140200
 C   1.06310300   -5.30037500   -1.99148300
 C  -0.12810900   -5.35190600   -1.05008600
 C   0.32666200   -5.37058600    0.29039000
 C  -1.46403000   -5.11457600   -1.35140600
 C  -2.34177500   -4.84420700   -0.29040200
 C  -1.91399800   -4.99968800    1.05006800
 C  -0.58802100   -5.28743200    1.35139700
 C  -2.99642400   -4.49970400    1.99147400
 C   1.91400100    4.99969100    1.05006700
 C   2.34177700    4.84421100   -0.29040300
 C   1.46403100    5.11457600   -1.35140700
 C   0.12811000    5.35190300   -1.05008600
 C  -0.32666100    5.37058200    0.29039000
 C   0.58802300    5.28743200    1.35139600
 C  -1.06310300    5.30037500   -1.99148300
 C  -2.18210300    4.88871100   -1.05006700
 C  -1.76967600    5.08123800    0.29040100
 C  -3.32323400    4.15466600   -1.35140300
 C  -4.02886200    3.56674000   -0.29040200
 C  -3.69411700    3.87513700    1.05007100
 C  -2.58159900    4.65187300    1.35140300
 C  -4.50001000    2.99636800    1.99147000
 H  -3.90828800   -3.56201200   -2.38357700
 H  -4.77965000   -2.26273000    2.38359700
 H  -6.28230800   -1.25993100   -2.44956400
 H  -4.59100400   -0.92077000   -2.81441800
 H  -4.97961000    1.77956600   -2.38357500
 H  -5.28257400    0.24468800    2.38357900
 H   3.55106400    5.33282800    2.44973700
 H   2.59507600    3.89691300    2.81430200
 H   3.90829300    3.56201600   -2.38357800
 H   4.77964900    2.26273200    2.38359700
 H   6.28231100    1.25993100   -2.44956100
 H   4.59100800    0.92077200   -2.81441900
 H   4.97961000   -1.77956600   -2.38357400
 H   5.28256500   -0.24468600    2.38358100
 H   5.33308100   -3.55113600    2.44966400
 H   3.89731000   -2.59497100    2.81434400
 H   3.56219800   -3.90809800   -2.38358300
 H   2.26275600   -4.77925900    2.38358500
 H   1.25984400   -6.28169800   -2.44975600
 H   0.92077000   -4.59032100   -2.81432000
 H  -1.77960700   -4.97919100   -2.38357500
 H  -0.24467100   -5.28206200    2.38356900
 H  -3.55105900   -5.33282400    2.44974100
 H  -2.59507300   -3.89690600    2.81430000
 H   1.77960900    4.97919300   -2.38357600
 H   0.24467300    5.28206300    2.38356900
 H  -1.25984300    6.28169900   -2.44975300
 H  -0.92077200    4.59032200   -2.81432100
 H  -3.56220100    3.90810000   -2.38358200
 H  -2.26275000    4.77925000    2.38358600
 H  -3.89731900    2.59496500    2.81434600
 H  -5.33308000    3.55114200    2.44966100

 
 110
 methylene-bridged [10]CPP 
 C  -1.62588400    6.45321500    1.35164200
 C   2.90944700    6.01382200    1.05142200
 C   5.63494600    3.54046100    1.35164200
 C   6.63979800   -0.44784500   -1.35164200
 C  -6.61855300    0.90867500   -1.05142200
 C  -5.10847200    4.26508900   -1.35164200
 C  -2.90944700    6.01382200    1.05142200
 C   1.62588400    6.45321500    1.35164200
 C   4.82041600    4.62542200    1.05142200
 C   6.61855300    0.90867500   -1.05142200
 C  -6.63979800   -0.44784500   -1.35164200
 C  -5.88862800    3.15515400   -1.05142200
 C  -3.32177600    5.82188300   -0.28901500
 C   0.73464400    6.66249400    0.28901500
 C   4.51045500    4.95825800   -0.28901500
 C   6.56342600    1.36013600    0.28901500
 C  -6.56342600   -1.36013600   -0.28901500
 C  -6.10939100    2.75751100    0.28901500
 C  -4.51045500    4.95825800   -0.28901500
 C  -0.73464400    6.66249400    0.28901500
 C   3.32177600    5.82188300   -0.28901500
 C   6.10939100    2.75751100    0.28901500
 C   6.56342600   -1.36013600   -0.28901500
 C  -6.56342600    1.36013600    0.28901500
 C  -1.18104400    6.57541400   -1.05142200
 C   2.47773600    6.17643100   -1.35164200
 C   5.88862800    3.15515400   -1.05142200
 C   6.61855300   -0.90867500    1.05142200
 C  -6.63979800    0.44784500    1.35164200
 C  -4.82041600    4.62542200    1.05142200
 C  -2.47773600    6.17643100   -1.35164200
 C   1.18104400    6.57541400   -1.05142200
 C   5.10847200    4.26508900   -1.35164200
 C   6.63979800    0.44784500    1.35164200
 C  -6.61855300   -0.90867500    1.05142200
 C  -5.63494600    3.54046100    1.35164200
 C  -6.39360900    2.07741000   -1.99379700
 C  -3.95146800    5.43872900    1.99379700
 C   0.00000000    6.72263900   -1.99379700
 C   3.95146800    5.43872900    1.99379700
 C   6.39360900    2.07741000   -1.99379700
 C   6.10939100   -2.75751100   -0.28901500
 C   5.88862800   -3.15515400    1.05142200
 C   6.39360900   -2.07741000    1.99379700
 C   5.63494600   -3.54046100   -1.35164200
 C   4.82041600   -4.62542200   -1.05142200
 C   4.51045500   -4.95825800    0.28901500
 C   5.10847200   -4.26508900    1.35164200
 C   3.95146800   -5.43872900   -1.99379700
 C   2.90944700   -6.01382200   -1.05142200
 C   3.32177600   -5.82188300    0.28901500
 C   1.62588400   -6.45321500   -1.35164200
 C   0.73464400   -6.66249400   -0.28901500
 C   1.18104400   -6.57541400    1.05142200
 C   2.47773600   -6.17643100    1.35164200
 C  -0.73464400   -6.66249400   -0.28901500
 C  -1.18104400   -6.57541400    1.05142200
 C   0.00000000   -6.72263900    1.99379700
 C  -1.62588400   -6.45321500   -1.35164200
 C  -2.90944700   -6.01382200   -1.05142200
 C  -3.32177600   -5.82188300    0.28901500
 C  -2.47773600   -6.17643100    1.35164200
 C  -3.95146800   -5.43872900   -1.99379700
 C  -4.82041600   -4.62542200   -1.05142200
 C  -4.51045500   -4.95825800    0.28901500
 C  -5.63494600   -3.54046100   -1.35164200
 C  -6.10939100   -2.75751100   -0.28901500
 C  -5.88862800   -3.15515400    1.05142200
 C  -5.10847200   -4.26508900    1.35164200
 H  -1.28494300    6.50291500    2.38343200
 H   5.78757100    3.23156500    2.38343200
 H   6.58170900   -0.78745800   -2.38343200
 H  -4.86185900    4.50569800   -2.38343200
 H   1.28494300    6.50291500    2.38343200
 H  -6.58170900   -0.78745800   -2.38343200
 H   2.78277700    6.01624000   -2.38343200
 H  -6.58170900    0.78745800    2.38343200
 H  -2.78277700    6.01624000   -2.38343200
 H   4.86185900    4.50569800   -2.38343200
 H   6.58170900    0.78745800    2.38343200
 H  -5.78757100    3.23156500    2.38343200
 H  -7.32678100    2.38061600   -2.49255000
 H  -5.67500600    1.84392100   -2.78866900
 H  -3.50734600    4.82744800    2.78866900
 H  -4.52820000    6.23253300    2.49255000
 H   0.00000000    5.96705400   -2.78866900
 H   0.00000000    7.70383400   -2.49255000
 H   3.50734600    4.82744800    2.78866900
 H   4.52820000    6.23253300    2.49255000
 H   7.32678100    2.38061600   -2.49255000
 H   5.67500600    1.84392100   -2.78866900
 H   5.67500600   -1.84392100    2.78866900
 H   7.32678100   -2.38061600    2.49255000
 H   5.78757100   -3.23156500   -2.38343200
 H   4.86185900   -4.50569800    2.38343200
 H   3.50734600   -4.82744800   -2.78866900
 H   4.52820000   -6.23253300   -2.49255000
 H   1.28494300   -6.50291500   -2.38343200
 H   2.78277700   -6.01624000    2.38343200
 H   0.00000000   -5.96705400    2.78866900
 H   0.00000000   -7.70383400    2.49255000
 H  -1.28494300   -6.50291500   -2.38343200
 H  -2.78277700   -6.01624000    2.38343200
 H  -3.50734600   -4.82744800   -2.78866900
 H  -4.52820000   -6.23253300   -2.49255000
 H  -5.78757100   -3.23156500   -2.38343200
 H  -4.86185900   -4.50569800    2.38343200
 C  -6.39360900   -2.07741000    1.99379700
 H  -7.32678100   -2.38061600    2.49255000
 H  -5.67500600   -1.84392100    2.78866900
 
 
132
methylene-bridged [12]CPP 
 C   7.12226200   -3.61755300   -1.35234500
 C   7.96013200    0.88781300   -1.05209100
 C   6.69450000    4.35970200   -1.35124500
 C   3.61755400    7.12223700    1.35234500
 C   0.88781300   -7.96010200    1.05209100
 C   4.35971100   -6.69448800    1.35124500
 C   6.42548500   -4.78157200   -1.05276600
 C   7.97469100   -0.46866900   -1.35196100
 C   7.35389400    3.17409100   -1.05175600
 C   4.78157900    6.42546900    1.05276500
 C  -0.46866800   -7.97466100    1.35196100
 C   3.17409500   -7.35387000    1.05175600
 C   6.15918900   -5.14998400    0.28766600
 C   7.90871200   -1.38035300   -0.28867600
 C   7.53932800    2.75889400    0.28862400
 C   5.14999300    6.15917600   -0.28766500
 C  -1.38035100   -7.90867700    0.28867600
 C   2.75889300   -7.53929700   -0.28862500
 C   5.11855100   -6.18535800    0.28772500
 C   7.52519200   -2.79734400   -0.28884500
 C   7.91565300    1.33998700    0.28841600
 C   6.18536800    5.11854100   -0.28772700
 C   2.79734200    7.52516100    0.28884600
 C   1.33998700   -7.91562000   -0.28841700
 C   7.33772400   -3.21155900    1.05155800
 C   7.97710400    0.42797100    1.35169700
 C   6.44984600    4.74870700    1.05266900
 C   3.21156300    7.33770100   -1.05155800
 C   0.42797100   -7.97707600   -1.35169700
 C   4.74871500   -6.44983100   -1.05266900
 C   6.67224900   -4.39374000    1.35113300
 C   7.95560200   -0.92841500    1.05182500
 C   7.14067200    3.58112200    1.35216600
 C   4.39374800    6.67223600   -1.35113300
 C  -0.92841500   -7.95557300   -1.05182500
 C   3.58112300   -7.14064700   -1.35216600
 C   2.06263100   -7.77592000    1.99480900
 C   5.67360000   -5.70271100   -1.99565300
 C   7.76555100   -2.10227100    1.99456300
 C   7.77593400    2.06262600   -1.99481200
 C   5.70272200    5.67358900    1.99565300
 C   1.38035200    7.90867900    0.28867600
 C   0.92841500    7.95557300   -1.05182600
 C   2.10227600    7.76554000   -1.99456000
 C   0.46866900    7.97466300    1.35196100
 C  -0.88781300    7.96010300    1.05209100
 C  -1.33998600    7.91561900   -0.28841700
 C  -0.42797100    7.97707500   -1.35169800
 C  -2.06263000    7.77592000    1.99480900
 C  -3.17409400    7.35387000    1.05175600
 C  -2.75889300    7.53929800   -0.28862500
 C  -4.35970900    6.69448700    1.35124500
 C  -5.11855000    6.18535600    0.28772600
 C  -4.74871400    6.44983000   -1.05266900
 C  -3.58112300    7.14064700   -1.35216600
 C  -6.15918600    5.14998200    0.28766600
 C  -6.42548500    4.78157100   -1.05276500
 C  -5.67359800    5.70270800   -1.99565300
 C  -6.67224700    4.39373800    1.35113300
 C  -7.33772300    3.21155800    1.05155800
 C  -7.52519400    2.79734400   -0.28884400
 C  -7.12226400    3.61755300   -1.35234500
 C  -7.76555400    2.10227100    1.99456300
 C  -7.95560300    0.92841500    1.05182500
 C  -7.90871200    1.38035200   -0.28867600
 C  -7.97710500   -0.42797200    1.35169700
 C  -7.91565400   -1.33998700    0.28841600
 C  -7.96013300   -0.88781300   -1.05209100
 C  -7.97469100    0.46866900   -1.35196100
 C  -7.53933100   -2.75889400    0.28862300
 C  -7.35389500   -3.17409100   -1.05175600
 C  -7.77593600   -2.06262600   -1.99481200
 C  -7.14067500   -3.58112200    1.35216500
 C  -6.44984800   -4.74870700    1.05266900
 C  -6.18536800   -5.11854000   -0.28772700
 C  -6.69449900   -4.35970100   -1.35124500
 C  -5.70272100   -5.67358700    1.99565300
 C  -4.78157900   -6.42546800    1.05276500
 C  -5.14999300   -6.15917600   -0.28766500
 C  -3.61755300   -7.12223600    1.35234600
 C  -2.79734200   -7.52516000    0.28884600
 C  -3.21156200   -7.33770000   -1.05155800
 C  -4.39374700   -6.67223600   -1.35113300
 H   7.25145400   -3.29741700   -2.38392200
 H   6.48228400    4.63196000   -2.38283000
 H   3.29741600    7.25142200    2.38392300
 H   4.63197000   -6.48227100    2.38282900
 H   7.92497500   -0.81004600   -2.38362000
 H  -0.81004500   -7.92493800    2.38362000
 H   7.92927600    0.76958400    2.38336500
 H   0.76958400   -7.92924200   -2.38336500
 H   6.45866700   -4.66486500    2.38273400
 H   7.26825400    3.26029600    2.38373000
 H   4.66487400    6.45865300   -2.38273400
 H   3.26029500   -7.26822100   -2.38373000
 H   2.31049700   -8.71052200    2.52042700
 H   1.86378000   -7.02547600    2.76997600
 H   5.12572700   -5.15210300   -2.77041900
 H   6.35536200   -6.38798000   -2.52176400
 H   7.01620800   -1.89958000    2.76980200
 H   8.69891900   -2.35491600    2.52009500
 H   7.02545300    1.86376400   -2.76994300
 H   8.71051000    2.31048700   -2.52047600
 H   6.38798900    6.35535600    2.52176100
 H   5.15211800    5.12571400    2.77042100
 H   1.89959700    7.01623500   -2.76983700
 H   2.35492600    8.69893500   -2.52004300
 H   0.81004600    7.92494000    2.38362000
 H  -0.76958400    7.92924100   -2.38336500
 H  -1.86377900    7.02547400    2.76997400
 H  -2.31049600    8.71052100    2.52042900
 H  -4.63196900    6.48226900    2.38282900
 H  -3.26029500    7.26822200   -2.38373000
 H  -5.12572400    5.15209900   -2.77041800
 H  -6.35536000    6.38797700   -2.52176500
 H  -6.45866400    4.66486200    2.38273400
 H  -7.25145600    3.29741800   -2.38392200
 H  -7.01621400    1.89958000    2.76980500
 H  -8.69892300    2.35491700    2.52009200
 H  -7.92927800   -0.76958500    2.38336500
 H  -7.92497500    0.81004700   -2.38362000
 H  -8.71051200   -2.31048700   -2.52047600
 H  -7.02545600   -1.86376400   -2.76994300
 H  -7.26825700   -3.26029700    2.38372900
 H  -6.48228200   -4.63195900   -2.38283000
 H  -6.38798700   -6.35535300    2.52176300
 H  -5.15211600   -5.12571000    2.77041900
 H  -3.29741600   -7.25142000    2.38392300
 H  -4.66487400   -6.45865300   -2.38273300
 C  -2.10227600   -7.76553900   -1.99456000
 H  -1.89959700   -7.01623400   -2.76983700
 H  -2.35492600   -8.69893400   -2.52004200

 

154
methylene-bridged [14]CPP 
 C  -7.55843000   -1.35181500    5.45477100
 C  -9.26237400   -1.05250700    1.18362500
 C  -8.97600800   -1.35183900   -2.50961600
 C  -6.99882700    1.35184000   -6.15679400
 C  -0.90756200    1.05247600    9.29768100
 C  -4.44406800    1.35184200    8.19559800
 C  -6.70068600   -1.05245500    6.50571200
 C  -8.97600800   -1.35183900    2.50961600
 C  -9.26237400   -1.05250700   -1.18362500
 C  -7.83207600    1.05248400   -5.08631200
 C   0.44890700    1.35182300    9.31335100
 C  -3.21533400    1.05248900    8.77044200
 C  -6.38809000    0.28797900    6.83545600
 C  -8.72014100   -0.28796700    3.38601900
 C  -9.32511400    0.28792700   -0.73359800
 C  -8.08381600   -0.28795800   -4.70806400
 C   1.36026400    0.28795500    9.25869900
 C  -2.79062000   -0.28794900    8.93192700
 C  -5.24131500    0.28797400    7.75066300
 C  -8.08381600   -0.28795800    4.70806400
 C  -9.32511400    0.28792700    0.73359800
 C  -8.72014100   -0.28796700   -3.38601900
 C  -6.38809000    0.28797900   -6.83545600
 C  -1.36026400   -0.28795500    9.25869900
 C  -7.83207600    1.05248400    5.08631200
 C  -9.17566400    1.35180100    1.63427500
 C  -8.85874100    1.05246700   -2.95329300
 C  -6.70068600   -1.05245500   -6.50571200
 C  -0.44890700   -1.35182300    9.31335100
 C  -4.85041700   -1.05246400    7.98230000
 C  -6.99882700    1.35184000    6.15679400
 C  -8.85874100    1.05246700    2.95329300
 C  -9.17566400    1.35180100   -1.63427500
 C  -7.55843000   -1.35181500   -5.45477100
 C   0.90756200   -1.05247600    9.29768100
 C  -3.63531200   -1.35181800    8.58541600
 C  -2.08499500    1.99568800    9.13715000
 C  -5.84144700   -1.99565900    7.32657900
 C  -8.44052800    1.99568300    4.06557700
 C  -9.36786400   -1.99572600    0.00000000
 C  -8.44052800    1.99568300   -4.06557700
 C  -5.24131500    0.28797400   -7.75066300
 C  -4.85041700   -1.05246400   -7.98230000
 C  -5.84144700   -1.99565900   -7.32657900
 C  -4.44406800    1.35184200   -8.19559800
 C  -3.21533400    1.05248900   -8.77044200
 C  -2.79062000   -0.28794900   -8.93192700
 C  -3.63531200   -1.35181800   -8.58541600
 C  -2.08499500    1.99568800   -9.13715000
 C  -0.90756200    1.05247600   -9.29768100
 C  -1.36026400   -0.28795500   -9.25869900
 C   0.44890700    1.35182300   -9.31335100
 C   1.36026400    0.28795500   -9.25869900
 C   0.90756200   -1.05247600   -9.29768100
 C  -0.44890700   -1.35182300   -9.31335100
 C   2.79062000    0.28794900   -8.93192700
 C   3.21533400   -1.05248900   -8.77044200
 C   2.08499500   -1.99568800   -9.13715000
 C   3.63531200    1.35181800   -8.58541600
 C   4.85041700    1.05246400   -7.98230000
 C   5.24131500   -0.28797400   -7.75066300
 C   4.44406800   -1.35184200   -8.19559800
 C   5.84144700    1.99565900   -7.32657900
 C   6.70068600    1.05245500   -6.50571200
 C   6.38809000   -0.28797900   -6.83545600
 C   7.55843000    1.35181500   -5.45477100
 C   8.08381600    0.28795800   -4.70806400
 C   7.83207600   -1.05248400   -5.08631200
 C   6.99882700   -1.35184000   -6.15679400
 C   8.72014100    0.28796700   -3.38601900
 C   8.85874100   -1.05246700   -2.95329300
 C   8.44052800   -1.99568300   -4.06557700
 C   8.97600800    1.35183900   -2.50961600
 C   9.26237400    1.05250700   -1.18362500
 C   9.32511400   -0.28792700   -0.73359800
 C   9.17566400   -1.35180100   -1.63427500
 C   9.36786400    1.99572600    0.00000000
 C   9.26237400    1.05250700    1.18362500
 C   9.32511400   -0.28792700    0.73359800
 C   8.97600800    1.35183900    2.50961600
 C   8.72014100    0.28796700    3.38601900
 C   8.85874100   -1.05246700    2.95329300
 C   9.17566400   -1.35180100    1.63427500
 C   6.70068600    1.05245500    6.50571200
 C   3.63531200    1.35181800    8.58541600
 C   7.55843000    1.35181500    5.45477100
 C   4.85041700    1.05246400    7.98230000
 C   8.08381600    0.28795800    4.70806400
 C   5.24131500   -0.28797400    7.75066300
 C   2.79062000    0.28794900    8.93192700
 C   6.38809000   -0.28797900    6.83545600
 C   6.99882700   -1.35184000    6.15679400
 C   3.21533400   -1.05248900    8.77044200
 C   7.83207600   -1.05248400    5.08631200
 C   4.44406800   -1.35184200    8.19559800
 C   5.84144700    1.99565900    7.32657900
 C   2.08499500   -1.99568800    9.13715000
 H  -7.73928500   -2.38333900    5.16050200
 H  -8.85875500   -2.38335300   -2.83454500
 H  -6.75222100    2.38335200   -6.39869700
 H  -4.73466700    2.38336200    8.00887300
 H  -8.85875500   -2.38335300    2.83454500
 H   0.79178200    2.38333300    9.27125000
 H  -9.21094200    2.38331800    1.29065700
 H  -0.79178200   -2.38333300    9.27125000
 H  -6.75222100    2.38335200    6.39869700
 H  -9.21094200    2.38331800   -1.29065700
 H  -7.73928500   -2.38333900   -5.16050200
 H  -3.30819600   -2.38333400    8.69640600
 H  -2.29792200    2.54059800   10.06914700
 H  -1.90875100    2.75600600    8.36574500
 H  -6.43773900   -2.54067800    8.07375700
 H  -5.34782900   -2.75590200    6.70803700
 H  -7.72736200    2.75579900    3.72229800
 H  -9.30181900    2.54082300    4.48015700
 H  -8.57632500   -2.75578100    0.00000000
 H  -10.32369300   -2.54094600    0.00000000
 H  -7.72736200    2.75579900   -3.72229800
 H  -9.30181900    2.54082300   -4.48015700
 H  -6.43773900   -2.54067800   -8.07375700
 H  -5.34782900   -2.75590200   -6.70803700
 H  -4.73466700    2.38336200   -8.00887300
 H  -3.30819600   -2.38333400   -8.69640600
 H  -2.29792200    2.54059800  -10.06914700
 H  -1.90875100    2.75600600   -8.36574500
 H   0.79178200    2.38333300   -9.27125000
 H  -0.79178200   -2.38333300   -9.27125000
 H   2.29792200   -2.54059800  -10.06914700
 H   1.90875100   -2.75600600   -8.36574500
 H   3.30819600    2.38333400   -8.69640600
 H   4.73466700   -2.38336200   -8.00887300
 H   6.43773900    2.54067800   -8.07375700
 H   5.34782900    2.75590200   -6.70803700
 H   7.73928500    2.38333900   -5.16050200
 H   6.75222100   -2.38335200   -6.39869700
 H   7.72736200   -2.75579900   -3.72229800
 H   9.30181900   -2.54082300   -4.48015700
 H   8.85875500    2.38335300   -2.83454500
 H   9.21094200   -2.38331800   -1.29065700
 H   8.57632500    2.75578100    0.00000000
 H  10.32369300    2.54094600    0.00000000
 H   8.85875500    2.38335300    2.83454500
 H   9.21094200   -2.38331800    1.29065700
 H   3.30819600    2.38333400    8.69640600
 H   7.73928500    2.38333900    5.16050200
 H   6.75222100   -2.38335200    6.39869700
 H   4.73466700   -2.38336200    8.00887300
 H   5.34782900    2.75590200    6.70803700
 H   6.43773900    2.54067800    8.07375700
 H   1.90875100   -2.75600600    8.36574500
 H   2.29792200   -2.54059800   10.06914700
 C   8.44052800   -1.99568300    4.06557700
 H   7.72736200   -2.75579900    3.72229800
 H   9.30181900   -2.54082300    4.48015700
 

176
methylene-bridged [16]CPP 
 C  -3.38445800   10.10323300   -1.35195500
 C   1.19700400   10.60371400   -1.05265900
 C   4.75050800    9.53727700   -1.35175300
 C   8.03843700    6.99277500    1.35184100
 C  -9.33758400    5.16310800    1.05280500
 C  -6.99279800    8.03842800    1.35183600
 C  -4.64627300    9.60525300   -1.05280700
 C  -0.15856500   10.65452400   -1.35186800
 C   3.50644700   10.07807500   -1.05260800
 C   7.09571300    7.96822400    1.05276200
 C  -9.90362900    3.93032200    1.35195000
 C  -7.96824600    7.09570400    1.05275400
 C  -5.05718700    9.41164800    0.28762300
 C  -1.07072600   10.63160400   -0.28776200
 C   3.07898800   10.23181500    0.28782100
 C   6.75957200    8.27384000   -0.28764900
 C  -10.23184700    3.07898600    0.28780200
 C  -8.27385300    6.75955900   -0.28766000
 C  -6.29836800    8.63017200    0.28765100
 C  -2.51649500   10.38455500   -0.28780500
 C   1.64883900   10.55734500    0.28778100
 C   5.56285200    9.12183000   -0.28761000
 C   8.63018700    6.29835500    0.28765400
 C  -9.12185300    5.56284600   -0.28762400
 C  -2.95171700   10.25438600    1.05262100
 C   0.73928800   10.63003200    1.35188400
 C   5.16311300    9.33755300    1.05282000
 C   8.34332700    6.65063800   -1.05276100
 C  -9.53730500    4.75050700   -1.35176900
 C  -6.65064200    8.34330800   -1.05276400
 C  -4.22341300    9.78222000    1.35176400
 C  -0.61703400   10.65327200    1.05267900
 C   3.93032300    9.90358700    1.35196700
 C   7.42069600    7.64511300   -1.35184000
 C  -10.07810300    3.50644600   -1.05262700
 C  -7.64511800    7.42067900   -1.35184800
 C  -8.72833400    6.18286400    1.99620600
 C  -5.69772000    9.05250300   -1.99621000
 C  -1.80001600   10.54523600    1.99605500
 C   2.37231600   10.43126000   -1.99604200
 C   6.18287000    8.72830300    1.99621900
 C   9.41168200    5.05718600    0.28762000
 C   9.60527600    4.64627200   -1.05281100
 C   9.05252300    5.69772100   -1.99621100
 C   9.78226700    4.22341400    1.35175800
 C  10.25442700    2.95171700    1.05261300
 C  10.38458200    2.51649300   -0.28781600
 C  10.10325500    3.38445700   -1.35196400
 C  10.54528100    1.80001400    1.99604200
 C  10.65331600    0.61703100    1.05266400
 C  10.63164100    1.07072600   -0.28777600
 C  10.63008100   -0.73929000    1.35186700
 C  10.55737800   -1.64883800    0.28776200
 C  10.60375000   -1.19700100   -1.05267900
 C  10.65456900    0.15856700   -1.35188400
 C  10.23184600   -3.07898600    0.28780300
 C  10.07810500   -3.50644700   -1.05262600
 C  10.43128900   -2.37231500   -1.99605900
 C   9.90363000   -3.93032300    1.35195000
 C   9.33758500   -5.16310800    1.05280600
 C   9.12185400   -5.56284700   -0.28762300
 C   9.53731000   -4.75051000   -1.35176800
 C   8.72833500   -6.18286500    1.99620700
 C   7.96824600   -7.09570500    1.05275600
 C   8.27385000   -6.75955700   -0.28766000
 C   6.99280100   -8.03843100    1.35183700
 C   6.29836900   -8.63017400    0.28765200
 C   6.65064100   -8.34330800   -1.05276300
 C   7.64511600   -7.42067700   -1.35184700
 C   5.05718700   -9.41164700    0.28762400
 C   4.64627300   -9.60525300   -1.05280600
 C   5.69772000   -9.05250200   -1.99621000
 C   4.22341000   -9.78221500    1.35176500
 C   2.95171500  -10.25438400    1.05262100
 C   2.51649500  -10.38455700   -0.28780500
 C   3.38445800  -10.10323200   -1.35195500
 C   1.80001500  -10.54523400    1.99605600
 C   0.61703400  -10.65327100    1.05267700
 C   1.07072600  -10.63160500   -0.28776200
 C  -0.73928800  -10.63002700    1.35188300
 C  -1.64883900  -10.55734300    0.28778000
 C  -1.19700300  -10.60371300   -1.05266000
 C   0.15856500  -10.65452300   -1.35186800
 C  -10.25442500   -2.95171600    1.05261400
 C  -10.63008300    0.73929100    1.35186700
 C  -9.78226300   -4.22341200    1.35176000
 C  -10.65331600   -0.61703100    1.05266500
 C  -9.41167800   -5.05718400    0.28762100
 C  -10.63163800   -1.07072600   -0.28777500
 C  -10.55738100    1.64883900    0.28776200
 C  -10.38458600   -2.51649400   -0.28781400
 C  -10.10326300   -3.38445900   -1.35196200
 C  -10.60374800    1.19700100   -1.05267800
 C  -9.60527900   -4.64627200   -1.05281000
 C  -10.65456300   -0.15856800   -1.35188300
 C  -10.54528100   -1.80001300    1.99604300
 C  -10.43128600    2.37231300   -1.99605900
 C  -5.16311300   -9.33755600    1.05281900
 C  -8.03844000   -6.99277800    1.35184100
 C  -3.93032500   -9.90359400    1.35196600
 C  -7.09571400   -7.96822500    1.05276200
 C  -3.07898900  -10.23181900    0.28781900
 C  -6.75957300   -8.27384100   -0.28765000
 C  -8.63018700   -6.29835500    0.28765400
 C  -5.56285000   -9.12182700   -0.28761100
 C  -4.75050600   -9.53727200   -1.35175400
 C  -8.34332800   -6.65063800   -1.05276100
 C  -3.50644600  -10.07807400   -1.05260900
 C  -7.42070000   -7.64511600   -1.35184100
 C  -6.18287100   -8.72830500    1.99621800
 C  -9.05252500   -5.69772100   -1.99620900
 H  -3.05030800   10.19158600   -2.38341200
 H   5.04924000    9.36346400   -2.38321500
 H   8.24798400    6.71785100    2.38328300
 H  -6.71787400    8.24797000    2.38327800
 H  -0.50306100   10.62693200   -2.38333700
 H  -10.01008700    3.60149200    2.38340700
 H   1.08176600   10.58370600    2.38335400
 H  -9.36347700    5.04923400   -2.38322900
 H  -4.53118500    9.62498000    2.38322800
 H   3.60149500   10.01004800    2.38342500
 H   7.15759700    7.86932300   -2.38328300
 H  -7.86932200    7.15757900   -2.38329200
 H  -9.50128600    6.73052200    2.55586800
 H  -8.07336000    5.71880100    2.74476700
 H  -6.20242500    9.85418200   -2.55584600
 H  -5.27007600    8.37322000   -2.74479700
 H  -1.66487200    9.75421400    2.74485300
 H  -1.95961500   11.47918200    2.55541000
 H   2.19421000    9.64869300   -2.74474300
 H   2.58259200   11.35504100   -2.55551800
 H   5.71879900    8.07330800    2.74475700
 H   6.73051600    9.50124200    2.55590800
 H   9.85420100    6.20243100   -2.55584300
 H   8.37324300    5.27007800   -2.74480100
 H   9.62502400    4.53118200    2.38322300
 H  10.19160000    3.05030700   -2.38342100
 H  11.47925000    1.95961500    2.55536100
 H   9.75428800    1.66487100    2.74486900
 H  10.58374600   -1.08177000    2.38333600
 H  10.62695900    0.50306600   -2.38335100
 H  11.35509900   -2.58259900   -2.55548700
 H   9.64876200   -2.19421600   -2.74480000
 H  10.01008400   -3.60149000    2.38340800
 H   9.36347800   -5.04923500   -2.38322800
 H   9.50129200   -6.73052600    2.55585800
 H   8.07336900   -5.71880700    2.74477700
 H   6.71787600   -8.24797300    2.38327900
 H   7.86931900   -7.15757600   -2.38329100
 H   5.27007200   -8.37321300   -2.74478900
 H   6.20242100   -9.85417600   -2.55585500
 H   4.53118300   -9.62497800    2.38322900
 H   3.05030900  -10.19158900   -2.38341200
 H   1.66486900   -9.75419900    2.74484000
 H   1.95961200  -11.47917100    2.55542500
 H  -1.08176600  -10.58370400    2.38335400
 H   0.50306200  -10.62693400   -2.38333800
 H  -10.58375000    1.08177100    2.38333700
 H  -9.62501600   -4.53117900    2.38322400
 H  -10.19160700   -3.05030900   -2.38341900
 H  -10.62695600   -0.50306700   -2.38335100
 H  -11.47925000   -1.95961400    2.55536200
 H  -9.75428800   -1.66487100    2.74487000
 H  -11.35508500    2.58259500   -2.55550600
 H  -9.64874400    2.19421100   -2.74478500
 H  -8.24798200   -6.71785100    2.38328300
 H  -3.60149700  -10.01005500    2.38342400
 H  -5.04923600   -9.36345800   -2.38321600
 H  -7.15759700   -7.86932200   -2.38328300
 H  -5.71880600   -8.07332000    2.74476700
 H  -6.73052100   -9.50125200    2.55589400
 H  -9.85421300   -6.20243700   -2.55582500
 H  -8.37325700   -5.27008500   -2.74481400
 C  -2.37231500  -10.43125800   -1.99604300
 H  -2.58258900  -11.35503400   -2.55552700
 H  -2.19420800   -9.64868500   -2.74473800
 

198
methylene-bridged [18]CPP 
 C   9.92409300    6.75084800    1.05270800
 C  11.50157700    3.38850400    1.35186200
 C   9.08774200    7.81882900    1.35168200
 C  11.05766800    4.67027300    1.05278400
 C   8.48620800    8.50434900    0.28732800
 C  10.88467700    5.09010000   -0.28765100
 C  11.75161300    2.51134600    0.28756900
 C  10.18306100    6.37774000   -0.28770000
 C   9.64797800    7.11629500   -1.35205900
 C  11.63592300    2.95042500   -1.05286900
 C   8.79230700    8.16886700   -1.05308200
 C  11.21536800    4.24005200   -1.35194500
 C  10.56340700    5.75010900    1.99638900
 C  11.89437600    1.79128500   -1.99645400
 C  -6.63126300   -9.98558200   -1.35173800
 C  -9.92410300   -6.75085800   -1.05271400
 C  -11.50157100   -3.38850600   -1.35186600
 C  -11.96758300    0.74877300    1.35171100
 C   0.88562700  -11.96579600    1.05273900
 C  -2.81497500  -11.65002000    1.35185400
 C  -5.46720800  -10.68204400   -1.05279200
 C  -9.08775500   -7.81884200   -1.35168900
 C  -11.05766700   -4.67027700   -1.05278900
 C  -11.98919800   -0.60755800    1.05276100
 C   2.22878900  -11.77613400    1.35171100
 C  -1.48298700  -11.90656900    1.05280900
 C  -5.06468600  -10.89242300    0.28760400
 C  -8.48622500   -8.50436600   -0.28733600
 C  -10.88467900   -5.09010500    0.28764600
 C  -11.97018000   -1.06134900   -0.28763600
 C   3.12333100  -11.59847300    0.28734900
 C  -1.03289700  -11.96674900   -0.28762400
 C  -3.69959800  -11.42793800    0.28754300
 C  -7.38651700   -9.47437000   -0.28736000
 C  -10.18306900   -6.37775000    0.28769300
 C  -11.75160500   -2.51134800   -0.28757300
 C  -11.90203500    1.65842500    0.28734400
 C   0.43302000  -12.00337800   -0.28766800
 C  -7.01540900   -9.73618700    1.05304200
 C  -9.64799100   -7.11631000    1.35205300
 C  -11.63591700   -2.95042800    1.05286500
 C  -11.94332400    1.20613500   -1.05305800
 C   1.34021700  -11.90973900   -1.35203600
 C  -3.26147000  -11.54727200   -1.05289200
 C  -5.86423200  -10.45373400    1.35199200
 C  -8.79232600   -8.16888600    1.05307400
 C  -11.21536600   -4.24005700    1.35194000
 C  -11.98965300   -0.14956800   -1.35201400
 C   2.67971200  -11.69565600   -1.05306300
 C  -1.93435900  -11.82799500   -1.35193700
 C  -0.30071600  -12.01867600    1.99642100
 C  -4.39453700  -11.19153900   -1.99648500
 C  -7.95836900   -9.01435000    1.99671200
 C  -10.56341000   -5.75011400   -1.99639400
 C  -11.89436600   -1.79128900    1.99645100
 C  -11.61117100    3.09567900    0.28733000
 C  -11.47332100    3.52839100   -1.05308300
 C  -11.78903600    2.38358900   -1.99673100
 C  -11.31789700    3.95927900    1.35167700
 C  -10.81042900    5.21727500    1.05269600
 C  -10.61641600    5.62791100   -0.28770800
 C  -10.98885000    4.79541200   -1.35207000
 C  -10.26291000    6.27106600    1.99636900
 C  -9.57411000    7.23851100    1.05277600
 C  -9.85130700    6.87885600   -0.28766000
 C  -8.68532400    8.26324700    1.35183600
 C  -8.05013400    8.91781500    0.28753700
 C  -8.37261500    8.59814400   -1.05289800
 C  -9.27986900    7.58974000   -1.35196400
 C  -6.90326200    9.83157500    0.28760100
 C  -6.51958300   10.07464800   -1.05279800
 C  -7.49746800    9.40092600   -1.99650100
 C  -6.12334200   10.30429400    1.35198500
 C  -4.92593900   10.94173500    1.05304400
 C  -4.51348000   11.13186700   -0.28735700
 C  -5.33400200   10.73379600   -1.35173900
 C  -3.82908400   11.39690200    1.99670400
 C  -2.67971400   11.69566900    1.05306800
 C  -3.12333400   11.59848800   -0.28734300
 C  -1.34021900   11.90975100    1.35204100
 C  -0.43302200   12.00339200    0.28767300
 C  -0.88563000   11.96581400   -1.05273400
 C  -2.22879200   11.77615200   -1.35170600
 C   1.03289400   11.96676100    0.28762800
 C   1.48298300   11.90658200   -1.05280500
 C   0.30071300   12.01869400   -1.99641600
 C   1.93435800   11.82800100    1.35193900
 C   3.26146700   11.54727300    1.05289300
 C   3.69959400   11.42793900   -0.28754300
 C   2.81497200   11.65002900   -1.35185200
 C   4.39453300   11.19153300    1.99648400
 C   5.46720000   10.68203800    1.05278800
 C   5.06467900   10.89241800   -0.28760700
 C   6.63125500    9.98557100    1.35173300
 C   7.38650300    9.47435500    0.28735300
 C   7.01539100    9.73617100   -1.05305200
 C   5.86422100   10.45372500   -1.35199800
 C   8.37261800   -8.59813900    1.05290300
 C   5.33400000  -10.73378300    1.35174500
 C   9.27987400   -7.58973600    1.35196800
 C   6.51958300  -10.07463800    1.05280400
 C   9.85131400   -6.87885400    0.28766400
 C   6.90326200   -9.83156800   -0.28759600
 C   4.51347700  -11.13185400    0.28736300
 C   8.05013700   -8.91781000   -0.28753200
 C   8.68532900   -8.26324500   -1.35183100
 C   4.92593800  -10.94172500   -1.05303800
 C   9.57411800   -7.23851100   -1.05277200
 C   6.12334200  -10.30428700   -1.35197900
 C   7.49746900   -9.40091700    1.99650600
 C   3.82908300  -11.39689100   -1.99669900
 C  11.94333700   -1.20613700    1.05305700
 C  10.98886100   -4.79541200    1.35207200
 C  11.98966600    0.14956700    1.35201300
 C  11.47333400   -3.52839200    1.05308400
 C  11.97019100    1.06134800    0.28763300
 C  11.61118400   -3.09568100   -0.28732900
 C  10.61642600   -5.62791100    0.28771000
 C  11.90204800   -1.65842700   -0.28734500
 C  11.96759500   -0.74877600   -1.35171200
 C  10.81044000   -5.21727600   -1.05269400
 C  11.98921000    0.60755500   -1.05276300
 C  11.31791000   -3.95928200   -1.35167500
 C  11.78905000   -2.38358900    1.99673100
 C  10.26292000   -6.27106800   -1.99636600
 H  11.57995100    3.05184400    2.38332100
 H   8.84739900    8.06735700    2.38311600
 H   9.83678200    6.82665100   -2.38349000
 H  11.07450400    4.55570800   -2.38340400
 H  11.38953200    6.20020300    2.56672800
 H   9.85116600    5.36209200    2.73609100
 H  11.09246800    1.67031800   -2.73626000
 H  12.82471500    1.93157500   -2.56666800
 H  -6.90787400   -9.77816600   -2.38317100
 H  -11.57994500   -3.05184500   -2.38332500
 H  -11.92615600    1.09202300    2.38314400
 H  -3.14574200  -11.54959600    2.38330800
 H  -8.84741200   -8.06736600   -2.38312400
 H   2.56422300  -11.69242000    2.38314800
 H  -9.83679500   -6.82666600    2.38348400
 H   0.99497800  -11.92836300   -2.38346700
 H  -5.55325600  -10.60492300    2.38341000
 H  -11.07450500   -4.55571600    2.38339900
 H  -11.96511400   -0.49447700   -2.38343300
 H  -1.59055200  -11.86390000   -2.38339000
 H  -0.32423000  -12.95911500    2.56683900
 H  -0.28040700  -11.20780000    2.73606500
 H  -4.73809100  -12.06734600   -2.56682600
 H  -4.09840100  -10.43646500   -2.73619600
 H  -7.42173000   -8.40596600    2.73623700
 H  -8.58058700   -9.71980200    2.56727100
 H  -9.85116700   -5.36210100   -2.73609700
 H  -11.38953800   -6.20020400   -2.56673300
 H  -11.09245800   -1.67032300    2.73625600
 H  -12.82470500   -1.93157700    2.56666600
 H  -12.71095700    2.57017900   -2.56734700
 H  -10.99386900    2.22264500   -2.73619900
 H  -11.41324900    3.62698600    2.38312100
 H  -10.83211800    5.10361100   -2.38349400
 H  -11.06556800    6.76202700    2.56650500
 H  -9.57115800    5.84790700    2.73624400
 H  -8.43292300    8.49941700    2.38329400
 H  -9.48290200    7.30998400   -2.38342100
 H  -8.08369100   10.13664900   -2.56694900
 H  -6.99194200    8.76656000   -2.73611300
 H  -6.40993200   10.11086000    2.38341000
 H  -5.01593700   10.86937900   -2.38316500
 H  -3.57098400   10.62790900    2.73632700
 H  -4.12841700   12.28872400    2.56715400
 H  -0.99497900   11.92837200    2.38347200
 H  -2.56422700   11.69243900   -2.38314300
 H   0.28040100   11.20782200   -2.73606500
 H   0.32422800   12.95913600   -2.56683000
 H   1.59055000   11.86390300    2.38339300
 H   3.14573400   11.54960500   -2.38330700
 H   4.73809300   12.06733900    2.56682400
 H   4.09839800   10.43646000    2.73619500
 H   6.90786800    9.77815600    2.38316500
 H   5.55324300   10.60491600   -2.38341500
 H   5.01593500  -10.86936600    2.38317000
 H   9.48290700   -7.30997900    2.38342500
 H   8.43292800   -8.49941500   -2.38329000
 H   6.40993400  -10.11085500   -2.38340500
 H   8.08369100  -10.13664100    2.56695400
 H   6.99194400   -8.76655000    2.73611800
 H   4.12841500  -12.28871500   -2.56714700
 H   3.57098400  -10.62789900   -2.73632300
 H  10.83212800   -5.10361000    2.38349700
 H  11.96512500    0.49447700    2.38343100
 H  11.92616800   -1.09202600   -2.38314400
 H  11.41326200   -3.62698900   -2.38312000
 H  10.99388400   -2.22264500    2.73620100
 H  12.71097200   -2.57018000    2.56734500
 H  11.06557800   -6.76203100   -2.56650000
 H   9.57117000   -5.84790900   -2.73624300
 C   7.95833900    9.01431700   -1.99672200
 H   7.42167600    8.40591100   -2.73621300
 H   8.58054300    9.71974800   -2.56732100
 

220
methylene-bridged [20]CPP 
 C  -3.15692700   12.95371600   -1.05326000
 C  -6.60567700   11.56744900   -1.35163200
 C  -1.82220300   13.19543400   -1.35232100
 C  -5.40051900   12.19012100   -1.05293300
 C  -0.91791500   13.31279100   -0.28795000
 C  -4.98674000   12.37756400    0.28742000
 C  -7.39348400   11.10879700   -0.28702500
 C  -3.59881100   12.85000600    0.28721700
 C  -2.70755800   13.04285200    1.35158000
 C  -7.00496400   11.34414700    1.05333300
 C  -1.36904200   13.26259600    1.05252300
 C  -5.81023900   11.98661600    1.35203400
 C  -4.30280500   12.64227000   -1.99684500
 C  -7.99821900   10.69383900    1.99722300
 C  -10.16788400    8.62413400   -1.05224800
 C  -12.14328800    5.47562100   -1.35098800
 C  -9.23022100    9.60430300   -1.35125400
 C  -11.53418100    6.68764500   -1.05211700
 C  -8.56748700   10.23058000   -0.28685500
 C  -11.30944800    7.08224700    0.28828600
 C  -12.51107200    4.64136700   -0.28649700
 C  -10.46421400    8.28022000    0.28820600
 C  -9.85634600    8.95986900    1.35261600
 C  -12.33497900    5.05989800    1.05392000
 C  -8.90269700    9.92449100    1.05360400
 C  -11.74588600    6.28178000    1.35279400
 C  -10.91194000    7.69879700   -1.99591300
 C  -12.75644400    3.94988100    1.99765100
 C   2.70755900  -13.04284700    1.35158000
 C   7.00496800  -11.34415100    1.05333400
 C   9.85635100   -8.95987300    1.35261600
 C  12.14329300   -5.47562600   -1.35098800
 C  -5.05990300  -12.33488100   -1.05392000
 C  -1.45505200  -13.24072500   -1.35265600
 C   1.36904300  -13.26259100    1.05252300
 C   5.81024300  -11.98661900    1.35203400
 C   8.90270200   -9.92449500    1.05360400
 C  11.53418600   -6.68764900   -1.05211700
 C  -6.28178900  -11.74579800   -1.35279500
 C  -2.79601500  -13.03605300   -1.05385700
 C   0.91791600  -13.31278700   -0.28795000
 C   4.98674300  -12.37756500    0.28742000
 C   8.56749100  -10.23058400   -0.28685500
 C  11.30945100   -7.08225000    0.28828600
 C  -7.08226400  -11.30937400   -0.28828700
 C  -3.24088100  -12.94473800    0.28653500
 C  -0.54808000  -13.33308400   -0.28810300
 C   3.59881300  -12.85000400    0.28721700
 C   7.39348700  -11.10879900   -0.28702500
 C  10.46421800   -8.28022400    0.28820600
 C  12.51107500   -4.64137000   -0.28649600
 C  -4.64137400  -12.51097800    0.28649600
 C   3.15692800  -12.95371400   -1.05326000
 C   6.60568000  -11.56745000   -1.35163200
 C  10.16788900   -8.62413900   -1.05224800
 C  12.33498100   -5.05990100    1.05392100
 C  -5.47563400  -12.14320400    1.35098800
 C  -1.00069700  -13.29540700    1.05227800
 C   1.82220500  -13.19543200   -1.35232100
 C   5.40052100  -12.19012100   -1.05293300
 C   9.23022600   -9.60430800   -1.35125400
 C  11.74588800   -6.28178300    1.35279500
 C  -6.68766200  -11.53410800    1.05211600
 C  -2.34484500  -13.11284500    1.35107400
 C  -3.94988200  -12.75633500   -1.99765200
 C   0.18510700  -13.35352900    1.99613500
 C   4.30280600  -12.64227000   -1.99684500
 C   7.99822300  -10.69384400    1.99722300
 C  10.91194600   -7.69880100   -1.99591300
 C  12.94484700   -3.24088100   -0.28653500
 C  13.03616600   -2.79601600    1.05385700
 C  12.75644500   -3.94988300    1.99765100
 C  13.11296100   -2.34484600   -1.35107400
 C  13.29552500   -1.00069900   -1.05227900
 C  13.33319900   -0.54808100    0.28810200
 C  13.24084200   -1.45505300    1.35265600
 C  13.35365100    0.18510600   -1.99613500
 C  13.26270800    1.36904200   -1.05252300
 C  13.31289900    0.91791400    0.28795000
 C  13.04296100    2.70755700   -1.35158000
 C  12.85010700    3.59880900   -0.28721700
 C  12.95381800    3.15692500    1.05326100
 C  13.19554100    1.82220200    1.35232000
 C  12.37765100    4.98673300   -0.28742000
 C  12.19021000    5.40051400    1.05293400
 C  12.64236900    4.30280300    1.99684400
 C  11.98669500    5.81022800   -1.35203400
 C  11.34421600    7.00494800   -1.05333400
 C  11.10886600    7.39346700    0.28702400
 C  11.56753000    6.60566700    1.35163200
 C  10.69390000    7.99819700   -1.99722300
 C   9.92454200    8.90266800   -1.05360400
 C  10.23063100    8.56745600    0.28685500
 C   8.95991000    9.85630600   -1.35261600
 C   8.28025100   10.46416300   -0.28820600
 C   8.62416500   10.16783300    1.05224700
 C   9.60434400    9.23018000    1.35125400
 C   7.08226500   11.30937900   -0.28828700
 C   6.68766200   11.53411100    1.05211700
 C   7.69881900   10.91187900    1.99591300
 C   6.28179100   11.74580400   -1.35279500
 C   5.05990400   12.33488700   -1.05392000
 C   4.64137500   12.51098300    0.28649700
 C   5.47563400   12.14320800    1.35098800
 C   3.94988400   12.75634300   -1.99765100
 C   2.79601700   13.03606000   -1.05385600
 C   3.24088200   12.94474400    0.28653500
 C   1.45505400   13.24073200   -1.35265600
 C   0.54808100   13.33308900   -0.28810300
 C   1.00069900   13.29541300    1.05227800
 C   2.34484600   13.11285100    1.35107400
 C  -11.34422100   -7.00494900   -1.05333400
 C  -8.95991300   -9.85630600   -1.35261600
 C  -11.98670000   -5.81022900   -1.35203400
 C  -9.92454600   -8.90266900   -1.05360400
 C  -12.37765700   -4.98673500   -0.28742000
 C  -10.23063400   -8.56745600    0.28685500
 C  -8.28025200  -10.46416200   -0.28820600
 C  -11.10887100   -7.39346800    0.28702400
 C  -11.56753700   -6.60567000    1.35163200
 C  -8.62416500  -10.16783100    1.05224700
 C  -12.19021700   -5.40051600    1.05293400
 C  -9.60434500   -9.23017900    1.35125400
 C  -10.69390500   -7.99819800   -1.99722300
 C  -7.69881900  -10.91187600    1.99591300
 C  -13.29552900    1.00069800   -1.05227900
 C  -13.04296600   -2.70755900   -1.35158000
 C  -13.11296400    2.34484500   -1.35107300
 C  -13.26271300   -1.36904400   -1.05252400
 C  -12.94484700    3.24087900   -0.28653400
 C  -13.31290400   -0.91791600    0.28795000
 C  -12.85011200   -3.59881100   -0.28721700
 C  -13.33320100    0.54807900    0.28810300
 C  -13.24084200    1.45505200    1.35265600
 C  -12.95382400   -3.15692700    1.05326100
 C  -13.03616500    2.79601400    1.05385700
 C  -13.19554800   -1.82220400    1.35232000
 C  -13.35365500   -0.18510800   -1.99613500
 C  -12.64237700   -4.30280500    1.99684400
 H  -6.89676500   11.38050200   -2.38299700
 H  -1.47775800   13.22470100   -2.38377200
 H  -3.04190600   12.95511800    2.38304000
 H  -5.49145100   12.12103000    2.38339400
 H  -4.03932200   11.86775800   -2.72897400
 H  -4.60416100   13.52749600   -2.57625700
 H  -7.50803400   10.03873700    2.72925200
 H  -8.55826900   11.44260000    2.57675900
 H  -12.26898400    5.15345500   -2.38239700
 H  -8.96890200    9.83065600   -2.38269500
 H  -10.07509200    8.69213700    2.38405400
 H  -11.56690000    6.57770900    2.38419300
 H  -11.67610000    8.23790700   -2.57520400
 H  -10.24358200    7.22718200   -2.72816100
 H  -13.64961000    4.22650300    2.57721800
 H  -11.97486100    3.70778900    2.72965100
 H   3.04190700  -12.95511400    2.38304000
 H  10.07509500   -8.69214000    2.38405400
 H  12.26898800   -5.15345800   -2.38239700
 H  -1.10971600  -13.26034600   -2.38404000
 H   5.49145400  -12.12103300    2.38339300
 H  -6.57772200  -11.56682000   -2.38419400
 H   6.89676700  -11.38050200   -2.38299700
 H  -5.15346800  -12.26890200    2.38239700
 H   1.47776000  -13.22470000   -2.38377200
 H   8.96890600   -9.83065900   -2.38269500
 H  11.56690000   -6.57771100    2.38419400
 H  -2.68171800  -13.03444000    2.38246300
 H  -4.22649300  -13.64948400   -2.57724900
 H  -3.70778800  -11.97472700   -2.72962400
 H   0.19800000  -14.28866500    2.57537400
 H   0.17369700  -12.53564600    2.72841900
 H   4.03932400  -11.86775800   -2.72897400
 H   4.60416300  -13.52749500   -2.57625700
 H   7.50804100  -10.03874500    2.72925700
 H   8.55827500  -11.44260800    2.57675300
 H  10.24359300   -7.22719000   -2.72816700
 H  11.67611000   -8.23791500   -2.57519700
 H  13.64961200   -4.22650500    2.57721600
 H  11.97486400   -3.70779200    2.72965200
 H  13.03454500   -2.68171900   -2.38246200
 H  13.26045400   -1.10971600    2.38403900
 H  14.28880800    0.19799900   -2.57534000
 H  12.53579500    0.17369600   -2.72844800
 H  12.95521800    3.04190500   -2.38303900
 H  13.22480200    1.47775600    2.38377100
 H  13.52760700    4.60416900    2.57623400
 H  11.86787700    4.03932100    2.72899400
 H  12.12110800    5.49143900   -2.38339400
 H  11.38057500    6.89675200    2.38299600
 H  10.03880900    7.50801100   -2.72926000
 H  11.44266100    8.55825800   -2.57675000
 H   8.69217500   10.07504900   -2.38405400
 H   9.83069900    8.96886500    2.38269500
 H   8.23791900   11.67603900    2.57521300
 H   7.22720700   10.24351000    2.72815300
 H   6.57772300   11.56682500   -2.38419400
 H   5.15346700   12.26890500    2.38239800
 H   3.70779100   11.97473900   -2.72962900
 H   4.22649600   13.64949500   -2.57724200
 H   1.10971700   13.26035100   -2.38404000
 H   2.68171900   13.03444400    2.38246300
 H  -8.69217800  -10.07504900   -2.38405400
 H  -12.12111200   -5.49144000   -2.38339300
 H  -11.38058100   -6.89675400    2.38299600
 H  -9.83070100   -8.96886400    2.38269500
 H  -11.44266700   -8.55826100   -2.57674600
 H  -10.03881600   -7.50801400   -2.72926400
 H  -8.23791800  -11.67603700    2.57521400
 H  -7.22720700  -10.24350600    2.72815200
 H  -12.95522100   -3.04190600   -2.38303900
 H  -13.03454700    2.68171700   -2.38246200
 H  -13.26045500    1.10971400    2.38404000
 H  -13.22480700   -1.47775800    2.38377200
 H  -12.53580300   -0.17369800   -2.72845200
 H  -14.28881500   -0.19800100   -2.57533600
 H  -13.52761800   -4.60417300    2.57622800
 H  -11.86788900   -4.03932600    2.72899900
 C  -0.18510600   13.35353500    1.99613500
 H  -0.19799900   14.28867400    2.57536800
 H  -0.17369600   12.53565600    2.72842400
 

45
[4]LPP 
 C   -2.54270900   -1.43280500    0.00003700
 C   -7.20201100   -1.12710700    0.00000200
 C    5.37048100    0.97160300    0.00002100
 C    1.64286300    1.27097500    0.00002900
 C   -1.18611000   -1.13447700    0.00003700
 C   -5.83697500   -1.41992500    0.00003000
 C    6.73067900    1.25692700   -0.00000800
 C    2.99959900    0.97235800    0.00002700
 C   -0.73280800    0.20599700    0.00002500
 C   -4.91956400   -0.36573300    0.00000500
 C    7.64766200    0.19937600   -0.00005200
 C    3.45223900   -0.36792800    0.00000700
 C    0.73280800    0.20599800    0.00000900
 C   -3.45224000   -0.36792800    0.00002900
 C   -7.64766200    0.19937500   -0.00004600
 C    4.91956500   -0.36573300    0.00000000
 C   -2.99959800    0.97235900    0.00000800
 C   -6.73067900    1.25692600   -0.00006300
 C    5.83697600   -1.41992500   -0.00004500
 C    1.18611000   -1.13447800    0.00000300
 C   -1.64286400    1.27097500    0.00000200
 C   -5.37048100    0.97160400   -0.00003800
 C    7.20201100   -1.12710700   -0.00006900
 C    2.54270900   -1.43280600    0.00000300
 C    4.18584800    1.91691500    0.00007000
 C    0.00000000   -2.07851400    0.00001500
 C   -4.18584800    1.91691500   -0.00002900
 H   -2.88936500   -2.46395400    0.00004600
 H   -7.92613700   -1.93768100    0.00001800
 H    1.29644700    2.30220400    0.00004200
 H   -5.49825500   -2.45296800    0.00007000
 H    7.08291900    2.28605500    0.00000100
 H    8.71378300    0.41005400   -0.00007800
 H   -8.71378300    0.41005300   -0.00007000
 H   -7.08292000    2.28605400   -0.00009500
 H    5.49825500   -2.45296800   -0.00006000
 H   -1.29644700    2.30220400   -0.00001800
 H    7.92613900   -1.93767900   -0.00010300
 H    2.88936600   -2.46395400    0.00000100
 H    4.18615600    2.57623700    0.87956200
 H    4.18615700    2.57638300   -0.87930800
 H    0.00001800   -2.73784800    0.87945600
 H   -0.00001900   -2.73782400   -0.87944600
 H   -4.18617900    2.57631700    0.87940100
 H   -4.18613500    2.57630400   -0.87946800
 
67
[6]LPP 
 C   -1.64299800    1.40560900    0.00072300
 C    2.99948200    1.10713000    0.00067200
 C    6.72861300    1.40533600   -0.00000900
 C   10.91663200   -1.28437600   -0.00104200
 C   -9.55636000   -0.99907700   -0.00063500
 C   -5.82844000   -1.29831500    0.00020800
 C   -2.99948200    1.10712900    0.00061100
 C    1.64299900    1.40560900    0.00075800
 C    5.37192900    1.10715100    0.00030200
 C    9.55636000   -0.99907800   -0.00066200
 C  -10.91663300   -1.28437600   -0.00097300
 C   -7.18531900   -0.99976900   -0.00007700
 C   -3.45304800   -0.23322200    0.00058700
 C    0.73258000    0.34059400    0.00084000
 C    4.91846300   -0.23326100    0.00042100
 C    9.10541600    0.33815900   -0.00057000
 C  -11.83358200   -0.22674700   -0.00124100
 C   -7.63800300    0.34034800   -0.00022100
 C   -4.91846300   -0.23326100    0.00035200
 C   -0.73258000    0.34059400    0.00082300
 C    3.45304800   -0.23322200    0.00065100
 C    7.63800300    0.34034800   -0.00018500
 C   11.83358100   -0.22674700   -0.00132500
 C   -9.10541600    0.33815900   -0.00056700
 C   -1.18625800   -0.99983900    0.00083800
 C    2.54269300   -1.29825500    0.00076000
 C    7.18531800   -0.99976900   -0.00003900
 C   11.38785500    1.09973000   -0.00122200
 C  -10.02269300    1.39240400   -0.00082900
 C   -5.37192900    1.10715100    0.00023200
 C   -2.54269300   -1.29825500    0.00071100
 C    1.18625800   -0.99983900    0.00086400
 C    5.82843900   -1.29831500    0.00026200
 C   10.02269300    1.39240400   -0.00084300
 C  -11.38785500    1.09973000   -0.00116700
 C   -6.72861300    1.40533600   -0.00006000
 C   -8.37160900   -1.94451700   -0.00029500
 C   -4.18572100    2.05133900    0.00046800
 C    0.00000000   -1.94403700    0.00099500
 C    4.18572200    2.05133900    0.00055900
 C    8.37160900   -1.94451700   -0.00028900
 H   -1.29682400    2.43690700    0.00073700
 H    7.07529900    2.43646700   -0.00011200
 H   11.26886900   -2.31348000   -0.00112100
 H   -5.48203400   -2.32952800    0.00031800
 H    1.29682400    2.43690700    0.00076400
 H  -11.26886900   -2.31348000   -0.00103000
 H  -12.89969700   -0.43739700   -0.00151200
 H   12.89969600   -0.43739700   -0.00163000
 H    2.88890200   -2.32955100    0.00076400
 H   12.11184700    1.91038300   -0.00144100
 H   -9.68392800    2.42541900   -0.00077200
 H   -2.88890300   -2.32955100    0.00070900
 H    5.48203400   -2.32952800    0.00037400
 H    9.68392800    2.42541900   -0.00076200
 H  -12.11184700    1.91038300   -0.00137700
 H   -7.07529900    2.43646700   -0.00016300
 H   -8.37210400   -2.60360200    0.87927900
 H   -8.37168800   -2.60377000   -0.87973900
 H   -4.18588300    2.71031800    0.88008500
 H   -4.18559700    2.71053300   -0.87897900
 H   -0.00001000   -2.60286800    0.88073000
 H    0.00001000   -2.60335000   -0.87836300
 H    4.18587900    2.71027100    0.88021200
 H    4.18560000    2.71058000   -0.87885100
 H    8.37166100   -2.60377800   -0.87972700
 H    8.37213100   -2.60359400    0.87929100
 
78
[7]LPP 
 C   -3.72427400    1.38351500    0.00023400
 C    0.91545800    1.04577500    0.00027700
 C    4.64684200    1.31263900    0.00015500
 C    8.80974000   -1.42631200   -0.00007200
 C  -11.65777700   -0.95406600   -0.00027700
 C   -7.93247300   -1.28485700    0.00001700
 C   -5.08323600    1.09650400    0.00018700
 C   -0.43838000    1.35571600    0.00028300
 C    3.28794000    1.02570800    0.00021500
 C    7.45563500   -1.11664000    0.00001100
 C  -13.02036300   -1.22784700   -0.00039600
 C   -9.28678800   -0.97482100   -0.00007900
 C   -5.54812300   -0.23993200    0.00016400
 C   -1.35780200    0.29842400    0.00028500
 C    2.82292000   -0.31083600    0.00022900
 C    7.01354800    0.22755600    0.00003500
 C  -13.92836700   -0.16246000   -0.00047500
 C   -9.72808100    0.36905100   -0.00011500
 C   -7.01354800   -0.22755600    0.00007900
 C   -2.82292000    0.31083600    0.00026300
 C    1.35780200   -0.29842400    0.00026800
 C    5.54812300    0.23993200    0.00011500
 C    9.72808100   -0.36905100   -0.00012800
 C  -11.19550700    0.37934200   -0.00023800
 C   -3.28794000   -1.02570800    0.00025600
 C    0.43838000   -1.35571600    0.00027900
 C    5.08323600   -1.09650400    0.00014000
 C    9.28678900    0.97482100   -0.00010100
 C  -12.10379400    1.44125600   -0.00031400
 C   -7.45563500    1.11664000    0.00005200
 C   -4.64684200   -1.31263900    0.00020200
 C   -0.91545800   -1.04577500    0.00029100
 C    3.72427400   -1.38351500    0.00019500
 C    7.93247300    1.28485700   -0.00001900
 C  -13.47143900    1.16013300   -0.00043300
 C   -8.80974000    1.42631200   -0.00004800
 C  -10.48103700   -1.90952000   -0.00016700
 C   -6.26144900    2.05076000    0.00015100
 C   -2.10968700   -1.97992600    0.00031300
 C    2.10968800    1.97992600    0.00027700
 C    6.26144900   -2.05075900    0.00009100
 C   11.19550700   -0.37934200   -0.00022500
 C   11.65777700    0.95406600   -0.00025800
 C   10.48103700    1.90952000   -0.00017600
 C   12.10379400   -1.44125700   -0.00028300
 C   13.47143900   -1.16013300   -0.00037600
 C   13.92836700    0.16246000   -0.00041000
 C   13.02036300    1.22784600   -0.00035000
 H   -3.36942100    2.41185300    0.00024300
 H    5.00173800    2.34097200    0.00013700
 H    9.14768100   -2.46033400   -0.00009300
 H   -7.59483100   -2.31896600    0.00004100
 H   -0.77580600    2.38991000    0.00028200
 H  -13.38131900   -2.25391800   -0.00042900
 H  -14.99621300   -0.36413500   -0.00057000
 H    0.77580600   -2.38990900    0.00027500
 H  -11.75637600    2.47139000   -0.00028200
 H   -5.00173800   -2.34097200    0.00018700
 H    3.36942100   -2.41185300    0.00021000
 H    7.59483100    2.31896600    0.00000100
 H  -14.18847200    1.97694200   -0.00049400
 H   -9.14768100    2.46033400   -0.00007600
 H  -10.48697900   -2.56858100    0.87938100
 H  -10.48683000   -2.56862300   -0.87968200
 H   -6.25594100    2.70970900    0.87975000
 H   -6.25583800    2.70982300   -0.87935900
 H   -2.11527200   -2.63884800    0.87993400
 H   -2.11524600   -2.63899000   -0.87919800
 H    2.11528200    2.63886300    0.87988700
 H    2.11523600    2.63897600   -0.87924500
 H    6.25584000   -2.70979300   -0.87944200
 H    6.25593800   -2.70973900    0.87966600
 H   10.48696400    2.56859400    0.87936100
 H   10.48684600    2.56860900   -0.87970200
 H   11.75637500   -2.47139000   -0.00025800
 H   14.18847200   -1.97694200   -0.00042200
 H   14.99621300    0.36413400   -0.00048300
 H   13.38131900    2.25391800   -0.00037700

 
89
[8]LPP 
 C   -5.82877300    1.39212500    0.00054300
 C   -1.18628300    1.09368600    0.00022800
 C    2.54261800    1.39219700   -0.00023300
 C    6.72829800   -1.31184100   -0.00046700
 C  -13.74202200   -1.01269700   -0.00034900
 C  -10.01415900   -1.31194700    0.00028100
 C   -7.18518600    1.09354000    0.00053700
 C   -2.54261800    1.39219700    0.00037100
 C    1.18628300    1.09368600   -0.00007700
 C    5.37195000   -1.01333800   -0.00046000
 C  -15.10227800   -1.29805000   -0.00064200
 C  -11.37098000   -1.01334200    0.00009100
 C   -7.63875700   -0.24682700    0.00051700
 C   -3.45317700    0.32715400    0.00046000
 C    0.73250100   -0.24677200   -0.00001700
 C    4.91823400    0.32714100   -0.00043900
 C  -16.01925400   -0.24046100   -0.00084100
 C  -11.82371300    0.32677800    0.00001300
 C   -9.10412500   -0.24689200    0.00039900
 C   -4.91823500    0.32714100    0.00054600
 C   -0.73250100   -0.24677200    0.00017300
 C    3.45317700    0.32715400   -0.00033000
 C    7.63875700   -0.24682700   -0.00046700
 C  -13.29108900    0.32453500   -0.00026000
 C   -5.37195000   -1.01333900    0.00056000
 C   -1.64306700   -1.31180500    0.00027200
 C    2.99940900   -1.01327900   -0.00028500
 C    7.18518600    1.09354000   -0.00047800
 C  -14.20843400    1.37878000   -0.00045100
 C   -9.55764600    1.09353300    0.00034700
 C   -6.72829800   -1.31184100    0.00053800
 C   -2.99940900   -1.01327900    0.00042200
 C    1.64306700   -1.31180500   -0.00012200
 C    5.82877300    1.39212500   -0.00045600
 C  -15.57354500    1.08604900   -0.00074200
 C  -10.91426600    1.39177000    0.00014700
 C  -12.55726100   -1.95811100   -0.00008200
 C   -8.37144500    2.03773200    0.00053100
 C   -4.18566000   -1.95750000    0.00057300
 C    0.00000000    2.03787300    0.00007800
 C    4.18566000   -1.95750000   -0.00044900
 C    9.10412500   -0.24689100   -0.00039200
 C    9.55764500    1.09353300   -0.00035900
 C    8.37144400    2.03773200   -0.00049700
 C   10.01415900   -1.31194700   -0.00029600
 C   11.37098000   -1.01334200   -0.00015400
 C   11.82371300    0.32677800   -0.00010300
 C   10.91426600    1.39177000   -0.00020800
 C   12.55726100   -1.95811100   -0.00000300
 C   13.74202200   -1.01269700    0.00020100
 C   13.29109000    0.32453500    0.00011600
 C   15.10227700   -1.29805100    0.00043500
 C   16.01925500   -0.24046100    0.00058100
 C   15.57354600    1.08604900    0.00048600
 C   14.20843400    1.37877900    0.00025200
 H   -5.48268000    2.42344700    0.00055000
 H    2.88875900    2.42350900   -0.00028400
 H    7.07443500   -2.34315900   -0.00047700
 H   -9.66779400   -2.34316900    0.00033900
 H   -2.88876000    2.42350800    0.00041800
 H  -15.45444300   -2.32717400   -0.00071800
 H  -17.08536500   -0.45108200   -0.00107900
 H   -1.29693200   -2.34312000    0.00023200
 H  -13.86968400    2.41179700   -0.00037200
 H   -7.07443500   -2.34315900    0.00054200
 H    1.29693200   -2.34312000   -0.00007500
 H    5.48267900    2.42344700   -0.00045600
 H  -16.29757200    1.89667100   -0.00089700
 H  -11.26090700    2.42291200    0.00009800
 H  -12.55770700   -2.61725400    0.87945500
 H  -12.55737700   -2.61742500   -0.87948500
 H   -8.37155100    2.69671100    0.88015600
 H   -8.37140900    2.69704100   -0.87883500
 H   -4.18559500   -2.61647800    0.88020100
 H   -4.18570200   -2.61678100   -0.87881800
 H    0.00011700    2.69699800    0.87958900
 H   -0.00011700    2.69701000   -0.87942300
 H    4.18558100   -2.61648600   -0.88007100
 H    4.18571600   -2.61677300    0.87894800
 H    8.37143600    2.69702000    0.87888600
 H    8.37152400    2.69673200   -0.88010500
 H    9.66779400   -2.34316900   -0.00033800
 H   11.26090700    2.42291200   -0.00017600
 H   12.55740700   -2.61739400    0.87942400
 H   12.55767700   -2.61728400   -0.87951700
 H   15.45444300   -2.32717400    0.00050600
 H   17.08536500   -0.45108300    0.00077100
 H   16.29757200    1.89667100    0.00059800
 H   13.86968500    2.41179700    0.00017600
 
 

111
[10]LPP 
 C   10.01451300    1.38398700   -0.00004800
 C    5.37205500    1.08569100    0.00033900
 C    1.64305800    1.38420500    0.00058800
 C   -2.54268000   -1.31972600    0.00076700
 C   17.92785100   -1.02098800   -0.00063600
 C   14.19986900   -1.32007100   -0.00035300
 C   11.37099000    1.08543400   -0.00015800
 C    6.72845500    1.38411900    0.00022400
 C    2.99945300    1.08571900    0.00051400
 C   -1.18629600   -1.02124500    0.00075100
 C   19.28806400   -1.30634300   -0.00073100
 C   15.55677300   -1.02156500   -0.00046100
 C   11.82450000   -0.25490400   -0.00017800
 C    7.63890300    0.31905800    0.00016500
 C    3.45318700   -0.25470400    0.00050200
 C   -0.73254300    0.31918500    0.00071300
 C   20.20509700   -0.24872400   -0.00080800
 C   16.00948600    0.31850400   -0.00050900
 C   13.28996400   -0.25499600   -0.00029500
 C    9.10405400    0.31902000    0.00004000
 C    4.91827200   -0.25473200    0.00039300
 C    0.73254300    0.31918500    0.00065300
 C   -3.45318700   -0.25470400    0.00075300
 C   17.47694100    0.31630300   -0.00061700
 C    9.55771400   -1.02143800    0.00001800
 C    5.82872900   -1.31977700    0.00033600
 C    1.18629600   -1.02124500    0.00065500
 C   -2.99945300    1.08572000    0.00073400
 C   18.39423300    1.37045400   -0.00069400
 C   13.74347800    1.08539500   -0.00034600
 C   10.91412000   -1.31990500   -0.00009000
 C    7.18514500   -1.02132800    0.00022100
 C    2.54268000   -1.31972600    0.00057600
 C   -1.64305800    1.38420500    0.00070900
 C   19.75943500    1.07771200   -0.00079000
 C   15.10016500    1.38353600   -0.00045200
 C   16.74302500   -1.96639200   -0.00054200
 C   12.55727700    2.02963400   -0.00026900
 C    8.37139100   -1.96559900    0.00013200
 C    4.18576700    2.02991700    0.00042900
 C    0.00000000   -1.96545500    0.00075700
 C   -4.91827200   -0.25473200    0.00072100
 C   -5.37205500    1.08569100    0.00068200
 C   -4.18576700    2.02991700    0.00074400
 C   -5.82872900   -1.31977700    0.00069900
 C   -7.18514500   -1.02132800    0.00062300
 C   -7.63890300    0.31905800    0.00055800
 C   -6.72845500    1.38411900    0.00059500
 C   -8.37139100   -1.96559900    0.00058900
 C   -9.55771400   -1.02143800    0.00040600
 C   -9.10405400    0.31902000    0.00042400
 C  -10.91412000   -1.31990500    0.00024000
 C  -11.82450000   -0.25490300    0.00010100
 C  -11.37099000    1.08543400    0.00014000
 C  -10.01451300    1.38398700    0.00029700
 C  -13.28996400   -0.25499600   -0.00012100
 C  -13.74347800    1.08539500   -0.00022000
 C  -12.55727700    2.02963400   -0.00002300
 C  -14.19986900   -1.32007100   -0.00024700
 C  -15.55677300   -1.02156500   -0.00048100
 C  -16.00948600    0.31850400   -0.00059100
 C  -15.10016500    1.38353600   -0.00045800
 C  -16.74302500   -1.96639200   -0.00066500
 C  -17.92785100   -1.02098800   -0.00091500
 C  -17.47694100    0.31630300   -0.00086000
 C  -19.28806400   -1.30634300   -0.00116500
 C  -20.20509700   -0.24872400   -0.00135900
 C  -19.75943500    1.07771200   -0.00130100
 C  -18.39423300    1.37045400   -0.00105000
 H    9.66841200    2.41530400   -0.00003100
 H    1.29691800    2.41551600    0.00059300
 H   -2.88882300   -2.35103900    0.00078700
 H   13.85344800   -2.35127300   -0.00031600
 H    7.07464100    2.41541500    0.00018000
 H   19.64028100   -2.33544800   -0.00074600
 H   21.27118900   -0.45947100   -0.00088200
 H    5.48255200   -2.35107500    0.00037800
 H   18.05558000    2.40350200   -0.00068000
 H   11.26026700   -2.35121900   -0.00010600
 H    2.88882300   -2.35103900    0.00056900
 H   -1.29691800    2.41551600    0.00068400
 H   20.48339200    1.88839000   -0.00085000
 H   15.44688400    2.41464800   -0.00049000
 H   16.74322300   -2.62550500   -0.88007100
 H   16.74335400   -2.62550000    0.87899000
 H   12.55725500    2.68864400   -0.87984000
 H   12.55739400    2.68869000    0.87926500
 H    8.37129300   -2.62462900   -0.87942600
 H    8.37144500   -2.62460800    0.87970600
 H    4.18571700    2.68895300   -0.87912200
 H    4.18584800    2.68892200    0.88000500
 H    0.00003700   -2.62439000    0.88038800
 H   -0.00003700   -2.62455900   -0.87874400
 H   -4.18576300    2.68901900   -0.87875500
 H   -4.18580300    2.68885600    0.88037300
 H   -5.48255200   -2.35107500    0.00073700
 H   -7.07464100    2.41541500    0.00055300
 H   -8.37128800   -2.62473700   -0.87888500
 H   -8.37145000   -2.62450000    0.88024700
 H  -11.26026700   -2.35121900    0.00021500
 H   -9.66841200    2.41530400    0.00031700
 H  -12.55719000    2.68871400   -0.87953800
 H  -12.55746000    2.68862000    0.87956700
 H  -13.85344800   -2.35127300   -0.00016600
 H  -15.44688400    2.41464800   -0.00054100
 H  -16.74312600   -2.62554600   -0.88016200
 H  -16.74345000   -2.62546000    0.87889900
 H  -19.64028000   -2.33544800   -0.00121100
 H  -21.27118900   -0.45947200   -0.00155800
 H  -20.48339200    1.88839000   -0.00145200
 H  -18.05558000    2.40350200   -0.00100700

 
 
133
[12]LPP 
 C   14.20035200    1.37854900   -0.00003600
 C    9.55786000    1.08032400    0.00033700
 C    5.82886000    1.37892000    0.00055400
 C    1.64305200   -1.32494600    0.00070300
 C   22.11366600   -1.02657400   -0.00085900
 C   18.38567400   -1.32559900   -0.00048300
 C   15.55682000    1.07995400   -0.00016500
 C   10.91426100    1.37874200    0.00023500
 C    7.18524700    1.08039200    0.00048500
 C    2.99943900   -1.02646700    0.00067500
 C   23.47386300   -1.31196300   -0.00100600
 C   19.74257900   -1.02710200   -0.00061400
 C   16.01030300   -0.26038900   -0.00023000
 C   11.82469900    0.31366600    0.00015600
 C    7.63895500   -0.26003400    0.00045400
 C    3.45321600    0.31394800    0.00065100
 C   24.39092800   -0.25435800   -0.00107600
 C   20.19531600    0.31295300   -0.00063200
 C   17.47578100   -0.26051000   -0.00037100
 C   13.28986400    0.31360200    0.00002800
 C    9.10405300   -0.26008900    0.00036000
 C    4.91831300    0.31392300    0.00059500
 C    0.73254300   -0.25991600    0.00070900
 C   21.66277900    0.31073100   -0.00078300
 C   13.74349800   -1.02686300   -0.00003100
 C   10.01450100   -1.32514700    0.00028200
 C    5.37204300   -1.02651600    0.00057900
 C    1.18631100    1.08050400    0.00069000
 C   22.58009300    1.36485700   -0.00085300
 C   17.92931900    1.07987300   -0.00039100
 C   15.09989300   -1.32537200   -0.00016000
 C   11.37091900   -1.02670800    0.00018000
 C    6.72841600   -1.32503800    0.00050700
 C    2.54270100    1.37898100    0.00066000
 C   23.94529600    1.07208000   -0.00100000
 C   19.28600500    1.37800300   -0.00052000
 C   20.92881500   -1.97195400   -0.00075700
 C   16.74312800    2.02413300   -0.00025700
 C   12.55715100   -1.97100100    0.00007100
 C    8.37158300    2.02457000    0.00043200
 C    4.18572200   -1.97070100    0.00065300
 C   -0.73254300   -0.25991600    0.00070700
 C   -1.18631100    1.08050400    0.00068300
 C    0.00000000    2.02471400    0.00069800
 C   -1.64305200   -1.32494500    0.00071900
 C   -2.99943900   -1.02646700    0.00069200
 C   -3.45321600    0.31394800    0.00065000
 C   -2.54270100    1.37898100    0.00065200
 C   -4.18572200   -1.97070000    0.00070100
 C   -5.37204300   -1.02651500    0.00061900
 C   -4.91831300    0.31392300    0.00060200
 C   -6.72841600   -1.32503700    0.00055700
 C   -7.63895500   -0.26003400    0.00048000
 C   -7.18524700    1.08039300    0.00046700
 C   -5.82886000    1.37892100    0.00052700
 C   -9.10405300   -0.26008900    0.00038100
 C   -9.55786000    1.08032400    0.00030300
 C   -8.37158300    2.02457000    0.00037000
 C  -10.01450000   -1.32514700    0.00035600
 C  -11.37091800   -1.02670700    0.00024100
 C  -11.82469900    0.31366700    0.00015200
 C  -10.91426100    1.37874300    0.00018700
 C  -12.55715100   -1.97100100    0.00019100
 C  -13.74349800   -1.02686300    0.00004200
 C  -13.28986400    0.31360200    0.00002600
 C  -15.09989300   -1.32537200   -0.00007300
 C  -16.01030300   -0.26038900   -0.00020600
 C  -15.55682000    1.07995400   -0.00022100
 C  -14.20035200    1.37854900   -0.00010500
 C  -17.47578100   -0.26051000   -0.00035400
 C  -17.92931900    1.07987300   -0.00046400
 C  -16.74312900    2.02413300   -0.00038200
 C  -18.38567300   -1.32559900   -0.00039500
 C  -19.74257900   -1.02710200   -0.00055000
 C  -20.19531600    0.31295300   -0.00066300
 C  -19.28600600    1.37800200   -0.00061900
 C  -20.92881500   -1.97195400   -0.00062600
 C  -22.11366600   -1.02657400   -0.00080100
 C  -21.66277900    0.31073100   -0.00082000
 C  -23.47386300   -1.31196300   -0.00093500
 C  -24.39092800   -0.25435900   -0.00108800
 C  -23.94529600    1.07208000   -0.00110500
 C  -22.58009300    1.36485700   -0.00097100
 H   13.85428100    2.40987500    0.00001200
 H    5.48275000    2.41024100    0.00057100
 H    1.29690500   -2.35625500    0.00071500
 H   18.03924300   -2.35679600   -0.00046900
 H   11.26045600    2.41003500    0.00021300
 H   23.82606000   -2.34107400   -0.00106500
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 H    2.88884800    2.41029000    0.00063900
 H   24.66926400    1.88274900   -0.00105600
 H   19.63273600    2.40911000   -0.00053600
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 H   20.92915600   -2.63108700    0.87875600
 H   16.74310600    2.68319000   -0.87979000
 H   16.74327200    2.68314500    0.87931100
 H   12.55703800   -2.63002400   -0.87949200
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 H    8.37155900    2.68362500   -0.87910600
 H    8.37166700    2.68356100    0.88001800
 H    4.18575000   -2.62968100    0.88025000
 H    4.18567500   -2.62976600   -0.87887700
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 H   -1.29690500   -2.35625500    0.00074300
 H   -2.88884800    2.41029100    0.00062500
 H   -4.18568700   -2.62978400   -0.87881600
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 H   -7.07452800   -2.35635900    0.00056400
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 H   -8.37155000    2.68359200   -0.87919200
 H   -8.37167500    2.68359400    0.87993200
 H   -9.66831500   -2.35644100    0.00042000
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 H  -12.55704400   -2.63007700   -0.87933200
 H  -12.55719100   -2.62996800    0.87979600
 H  -15.44601000   -2.35669400   -0.00006400
 H  -13.85428100    2.40987500   -0.00011900
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 H  -16.74328100    2.68320400    0.87914200
 H  -18.03924300   -2.35679600   -0.00030900
 H  -19.63273600    2.40911000   -0.00070600
 H  -20.92897000   -2.63111500   -0.88011800
 H  -20.92915700   -2.63101900    0.87893900
 H  -23.82606000   -2.34107500   -0.00092200
 H  -25.45701500   -0.46513500   -0.00119400
 H  -24.66926400    1.88274800   -0.00122400
 H  -22.24147500    2.39791600   -0.00098600

 

155
[14]LPP 
 C    0.00000000  -10.01469200   -1.37513900
 C    0.00000000   -5.37204100   -1.07672700
 C    0.00000000   -1.64315900   -1.37535000
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 H   -0.87950300  -20.92893200   -2.67924800
 H    0.87950300  -20.92893200   -2.67924800

 

177
[16]LPP 
 C   -5.82888600    1.37259900    0.00042700
 C   -1.18631400    1.07417800    0.00086200
 C    2.54270400    1.37266000    0.00108700
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 C    5.37205700   -1.03282900    0.00118400
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 C  -11.82477200    0.30734900   -0.00013800
 C   -9.10407100   -0.26642200    0.00012500
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 C    7.63898600   -0.26636700    0.00115400
 C  -13.28986900    0.30727000   -0.00025100
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 H  -22.22593200    2.40289000   -0.00061600
 H  -19.63209200    2.40314700   -0.00059000
 H  -20.92857800   -2.63700300    0.87900000
 H  -20.92857100   -2.63691500   -0.88012700
 H  -16.74330300    2.67692000    0.87892300
 H  -16.74322300    2.67668800   -0.88020000
 H  -26.41072300   -2.36394200   -0.00045500
 H  -32.19753800   -2.34842900   -0.00041800
 H  -33.82856100   -0.47254800   -0.00046800
 H  -30.61312400    2.39061900   -0.00056700
 H  -33.04089600    1.87536100   -0.00054100
 H  -28.00437700    2.40191200   -0.00057900
 H  -29.30052000   -2.63827600    0.87911800
 H  -29.30053100   -2.63834900   -0.87993700
 H  -25.11483900    2.67609400    0.87894200
 H  -25.11485400    2.67604600   -0.88015900

 

 
199
[18]LPP 
 C  -34.67092500   -1.03647000   -0.00122500
 C  -30.94292100   -1.33529600   -0.00077800
 C  -36.03110500   -1.32193600   -0.00139200
 C  -32.29984000   -1.03686000   -0.00093800
 C  -36.94823000   -0.26438200   -0.00148800
 C  -32.75265300    0.30317100   -0.00097700
 C  -30.03308100   -0.27016200   -0.00065800
 C  -34.22011200    0.30086300   -0.00115300
 C  -35.13748600    1.35493600   -0.00124900
 C  -30.48669400    1.07019700   -0.00069700
 C  -36.50267300    1.06208000   -0.00141700
 C  -31.84339300    1.36826500   -0.00085600
 C  -33.48602200   -1.98177500   -0.00109600
 C  -29.30055700    2.01452000   -0.00054200
 C   -1.64309500    1.37067000    0.00026200
 C    2.99947700    1.07215400    0.00026300
 C    6.72849500    1.37057600    0.00037300
 C   10.91416900   -1.33352900    0.00062100
 C   -9.55780500   -1.03496400    0.00050200
 C   -5.82880800   -1.33333900    0.00039500
 C   -2.99947700    1.07215400    0.00028800
 C    1.64309500    1.37067000    0.00024500
 C    5.37210300    1.07211100    0.00032400
 C    9.55780500   -1.03496400    0.00055300
 C  -10.91416900   -1.33352900    0.00053100
 C   -7.18519700   -1.03487300    0.00043500
 C   -3.45322300   -0.26827300    0.00031800
 C    0.73254600    0.30566300    0.00025800
 C    4.91830600   -0.26830000    0.00033900
 C    9.10409600    0.30548100    0.00049800
 C  -11.82474900   -0.26855500    0.00054100
 C   -7.63900400    0.30553500    0.00044000
 C   -4.91830600   -0.26830000    0.00035800
 C   -0.73254600    0.30566300    0.00026200
 C    3.45322300   -0.26827300    0.00030100
 C    7.63900400    0.30553500    0.00043300
 C   11.82474900   -0.26855500    0.00063000
 C   -9.10409600    0.30548100    0.00048100
 C   -1.18630400   -1.03476200    0.00028400
 C    2.54268100   -1.33327800    0.00030500
 C    7.18519700   -1.03487300    0.00044200
 C   11.37105500    1.07188700    0.00057500
 C  -10.01468200    1.37045300    0.00049900
 C   -5.37210300    1.07211100    0.00035900
 C   -2.54268100   -1.33327800    0.00031500
 C    1.18630400   -1.03476200    0.00027900
 C    5.82880800   -1.33333900    0.00039700
 C   10.01468200    1.37045300    0.00050800
 C  -11.37105500    1.07188700    0.00053100
 C   -6.72849500    1.37057600    0.00040100
 C   -8.37146500   -1.97912300    0.00048200
 C   -4.18580700    2.01633900    0.00029100
 C    0.00000000   -1.97896700    0.00025600
 C    4.18580700    2.01633900    0.00023600
 C    8.37146500   -1.97912300    0.00051000
 C   13.28983200   -0.26863700    0.00067700
 C   13.74367800    1.07176000    0.00065200
 C   12.55741700    2.01603000    0.00061200
 C   14.20029100   -1.33371000    0.00072800
 C   15.55669300   -1.03529300    0.00074400
 C   16.01054400    0.30509500    0.00070100
 C   15.10008000    1.37017400    0.00066100
 C   16.74292200   -1.97959100    0.00082400
 C   17.92929700   -1.03547800    0.00072200
 C   17.47563900    0.30498900    0.00068500
 C   19.28564900   -1.33408700    0.00067100
 C   20.19625400   -0.26913800    0.00059100
 C   19.74262200    1.07131300    0.00057700
 C   18.38625300    1.36993000    0.00061900
 C   21.66135000   -0.26927600    0.00048100
 C   22.11523400    1.07111400    0.00039500
 C   20.92900900    2.01542200    0.00052700
 C   22.57174500   -1.33437900    0.00042800
 C   23.92817700   -1.03600300    0.00027300
 C   24.38203200    0.30434600    0.00016100
 C   23.47164800    1.36946900    0.00023000
 C   25.11435600   -1.98035900    0.00019900
 C   26.30075500   -1.03629200   -0.00006200
 C   25.84719500    0.30420000   -0.00004500
 C   27.65713000   -1.33488800   -0.00027400
 C   28.56760500   -0.26995900   -0.00046400
 C   28.11419700    1.07041000   -0.00043700
 C   26.75774800    1.36909200   -0.00022800
 C   30.03308100   -0.27016200   -0.00071000
 C   30.48669400    1.07019700   -0.00083900
 C   29.30055700    2.01452000   -0.00067900
 C   30.94292100   -1.33529600   -0.00082100
 C   32.29984000   -1.03686000   -0.00106100
 C   32.75265300    0.30317100   -0.00118800
 C   31.84339300    1.36826500   -0.00107700
 C   33.48602200   -1.98177600   -0.00122700
 C   34.67092500   -1.03647000   -0.00145700
 C   34.22011200    0.30086300   -0.00143200
 C   36.03110500   -1.32193600   -0.00167200
 C   36.94823000   -0.26438300   -0.00186400
 C   36.50267300    1.06208000   -0.00184000
 C   35.13748600    1.35493600   -0.00162400
 C  -17.92929700   -1.03547800    0.00045000
 C  -14.20029100   -1.33371000    0.00054400
 C  -19.28564900   -1.33408700    0.00037200
 C  -15.55669300   -1.03529300    0.00053100
 C  -20.19625400   -0.26913900    0.00032200
 C  -16.01054400    0.30509400    0.00052000
 C  -13.28983200   -0.26863700    0.00055200
 C  -17.47563900    0.30498800    0.00047100
 C  -18.38625300    1.36992900    0.00043200
 C  -13.74367800    1.07176000    0.00055200
 C  -19.74262100    1.07131300    0.00036100
 C  -15.10008000    1.37017300    0.00053400
 C  -16.74292200   -1.97959100    0.00053300
 C  -12.55741700    2.01603000    0.00057400
 C  -26.30075500   -1.03629200   -0.00024000
 C  -22.57174500   -1.33438000    0.00012800
 C  -27.65713000   -1.33488800   -0.00039500
 C  -23.92817700   -1.03600300    0.00000800
 C  -28.56760500   -0.26995900   -0.00048700
 C  -24.38203200    0.30434600   -0.00002800
 C  -21.66135000   -0.26927600    0.00021500
 C  -25.84719500    0.30420000   -0.00017900
 C  -26.75774800    1.36909200   -0.00026700
 C  -22.11523400    1.07111400    0.00018800
 C  -28.11419700    1.07041000   -0.00042000
 C  -23.47164800    1.36946900    0.00006500
 C  -25.11435600   -1.98035900   -0.00010500
 C  -20.92900900    2.01542200    0.00031900
 H  -30.59644600   -2.36647700   -0.00074900
 H  -36.38324500   -2.35106700   -0.00144800
 H  -38.01430600   -0.47521900   -0.00161900
 H  -34.79892700    2.38801400   -0.00119500
 H  -37.22668700    1.87270900   -0.00149400
 H  -32.19016800    2.39935700   -0.00088600
 H  -33.48633900   -2.64090900    0.87841900
 H  -33.48612500   -2.64087600   -0.88063600
 H  -29.30075700    2.67353600    0.87902500
 H  -29.30055200    2.67357800   -0.88007600
 H   -1.29697900    2.40199000    0.00024400
 H    7.07465000    2.40188300    0.00036400
 H   11.26024700   -2.36486200    0.00066100
 H   -5.48265400   -2.36464600    0.00039300
 H    1.29697900    2.40199000    0.00022400
 H  -11.26024700   -2.36486200    0.00054000
 H    2.88879700   -2.36459800    0.00033000
 H   -9.66860400    2.40178600    0.00048600
 H   -2.88879700   -2.36459800    0.00033600
 H    5.48265400   -2.36464600    0.00040800
 H    9.66860400    2.40178600    0.00046500
 H   -7.07465000    2.40188300    0.00040300
 H   -8.37141700   -2.63813000    0.88006100
 H   -8.37146600   -2.63816900   -0.87906600
 H   -4.18579200    2.67541900    0.87981100
 H   -4.18584800    2.67531200   -0.87931400
 H   -0.00000100   -2.63792800   -0.87936000
 H    0.00000100   -2.63805900    0.87976700
 H    4.18584200    2.67527200   -0.87940000
 H    4.18579800    2.67545900    0.87972500
 H    8.37148400   -2.63814900   -0.87905400
 H    8.37139800   -2.63815000    0.88007200
 H   12.55742700    2.67503400    0.88019400
 H   12.55748500    2.67508000   -0.87893100
 H   13.85409700   -2.36500300    0.00075000
 H   15.44627400    2.40146800    0.00063100
 H   16.74288300   -2.63847200    0.88050100
 H   16.74286900   -2.63876100   -0.87862600
 H   19.63169300   -2.36543100    0.00068600
 H   18.04021000    2.40127200    0.00059300
 H   20.92914400    2.67433700    0.88017700
 H   20.92900800    2.67455800   -0.87894600
 H   22.22551100   -2.36565700    0.00049700
 H   23.81789000    2.40074500    0.00014900
 H   25.11441200   -2.63923400    0.87988000
 H   25.11416100   -2.63953300   -0.87924700
 H   28.00318000   -2.36623200   -0.00029500
 H   26.41174400    2.40044000   -0.00021200
 H   29.30080400    2.67360300    0.87883600
 H   29.30050400    2.67351000   -0.88026500
 H   30.59644600   -2.36647700   -0.00072500
 H   32.19016800    2.39935700   -0.00117400
 H   33.48637900   -2.64086500    0.87832100
 H   33.48608500   -2.64092000   -0.88073400
 H   36.38324500   -2.35106700   -0.00169200
 H   38.01430600   -0.47521900   -0.00203400
 H   37.22668600    1.87270800   -0.00199100
 H   34.79892700    2.38801400   -0.00160600
 H  -13.85409700   -2.36500300    0.00054500
 H  -19.63169300   -2.36543100    0.00034600
 H  -18.04021000    2.40127200    0.00045100
 H  -15.44627400    2.40146700    0.00052700
 H  -16.74290700   -2.63853400    0.88016200
 H  -16.74284600   -2.63869900   -0.87896500
 H  -12.55744700    2.67499400    0.88018600
 H  -12.55746500    2.67511900   -0.87893900
 H  -22.22551100   -2.36565700    0.00015000
 H  -28.00318000   -2.36623200   -0.00044500
 H  -26.41174400    2.40044000   -0.00021900
 H  -23.81789000    2.40074500    0.00003900
 H  -25.11437900   -2.63935600    0.87948000
 H  -25.11419300   -2.63941100   -0.87964700
 H  -20.92914000    2.67436700    0.87994400
 H  -20.92901200    2.67452700   -0.87918000

 

221
[20]LPP 
 C   38.85667400   -1.03868200    0.00253700
 C   35.12866400   -1.33744000    0.00173800
 C   40.21684800   -1.32417400    0.00284100
 C   36.48558900   -1.03902800    0.00202100
 C   41.13399300   -0.26663700    0.00300300
 C   36.93842600    0.30099400    0.00207600
 C   34.21884400   -0.27228900    0.00150900
 C   38.40588500    0.29865900    0.00239400
 C   39.32327800    1.35271500    0.00255500
 C   34.67248200    1.06806200    0.00156400
 C   40.68846000    1.05983400    0.00286100
 C   36.02918700    1.36610500    0.00184700
 C   37.67175300   -1.98396600    0.00231300
 C   33.48636200    2.01240600    0.00127700
 C   30.48650400   -1.03834900    0.00075400
 C   26.75748900   -1.33636800    0.00003800
 C   31.84287400   -1.33697000    0.00104300
 C   28.11392700   -1.03801600    0.00028100
 C   32.75336900   -0.27205900    0.00120000
 C   28.56780700    0.30232500    0.00033600
 C   25.84711400   -0.27124700   -0.00015300
 C   30.03296900    0.30215100    0.00062400
 C   30.94354200    1.36702600    0.00077700
 C   26.30102300    1.06913500   -0.00010500
 C   32.29998500    1.06831900    0.00106400
 C   27.65744200    1.36746400    0.00014000
 C   29.30008800   -1.98239400    0.00052600
 C   25.11481500    2.01346400   -0.00036200
 C   -2.54270100    1.36913300   -0.00055700
 C   -7.18526800    1.07053000   -0.00041900
 C  -10.91429100    1.36888300   -0.00041900
 C  -15.09991500   -1.33530000   -0.00060900
 C    5.37205500   -1.03635200   -0.00113400
 C    1.64306400   -1.33479800   -0.00087700
 C   -1.18631300    1.07064200   -0.00063200
 C   -5.82889000    1.36907100   -0.00043500
 C   -9.55789300    1.07044300   -0.00041400
 C  -13.74355600   -1.03670900   -0.00057500
 C    6.72842600   -1.33489300   -0.00122300
 C    2.99944700   -1.03630700   -0.00096800
 C   -0.73254100   -0.26977700   -0.00069800
 C   -4.91832200    0.30408300   -0.00049300
 C   -9.10407100   -0.26996000   -0.00046900
 C  -13.28987200    0.30374400   -0.00050100
 C    7.63898900   -0.26990500   -0.00126400
 C    3.45323000    0.30411000   -0.00098000
 C    0.73254100   -0.26977700   -0.00079400
 C   -3.45323000    0.30411000   -0.00054200
 C   -7.63898900   -0.26990500   -0.00047000
 C  -11.82478000    0.30382500   -0.00047700
 C  -16.01051400   -0.27034300   -0.00056500
 C    4.91832200    0.30408300   -0.00108300
 C   -2.99944700   -1.03630700   -0.00059900
 C   -6.72842600   -1.33489300   -0.00051900
 C  -11.37094800   -1.03657400   -0.00052900
 C  -15.55684500    1.07010700   -0.00049200
 C    5.82889100    1.36907100   -0.00113300
 C    1.18631300    1.07064200   -0.00079500
 C   -1.64306400   -1.33479800   -0.00068000
 C   -5.37205500   -1.03635200   -0.00052400
 C  -10.01455400   -1.33501500   -0.00052600
 C  -14.20047800    1.36869900   -0.00045800
 C    7.18526800    1.07053000   -0.00122600
 C    2.54270100    1.36913300   -0.00089200
 C    4.18573300   -1.98053400   -0.00106900
 C    0.00000000    2.01484800   -0.00065900
 C   -4.18573300   -1.98053400   -0.00054400
 C   -8.37161500    2.01469300   -0.00033700
 C  -12.55719800   -1.98084600   -0.00059100
 C  -17.47559700   -0.27045200   -0.00056500
 C  -17.92946800    1.06993700   -0.00049100
 C  -16.74322500    2.01422900   -0.00047000
 C  -18.38603600   -1.33554200   -0.00061600
 C  -19.74244300   -1.03715000   -0.00058000
 C  -20.19632000    0.30322900   -0.00048600
 C  -19.28587600    1.36832500   -0.00044700
 C  -20.92865500   -1.98147000   -0.00064800
 C  -22.11504700   -1.03737900   -0.00048400
 C  -21.66141400    0.30309600   -0.00042300
 C  -23.47139300   -1.33601400   -0.00040300
 C  -24.38201800   -0.27108200   -0.00026600
 C  -23.92841100    1.06937800   -0.00022400
 C  -22.57204800    1.36802000   -0.00029800
 C  -25.84711400   -0.27124700   -0.00011900
 C  -26.30102300    1.06913500    0.00001700
 C  -25.11481500    2.01346400   -0.00010400
 C  -26.75748900   -1.33636800   -0.00008200
 C  -28.11392700   -1.03801600    0.00010700
 C  -28.56780700    0.30232500    0.00026600
 C  -27.65744200    1.36746400    0.00021500
 C  -29.30008800   -1.98239400    0.00017800
 C  -30.48650400   -1.03834900    0.00046700
 C  -30.03296900    0.30215100    0.00048700
 C  -31.84287400   -1.33697000    0.00067500
 C  -32.75336900   -0.27205900    0.00090300
 C  -32.29998500    1.06831900    0.00091700
 C  -30.94354200    1.36702600    0.00071000
 C  -34.21884400   -0.27228900    0.00115500
 C  -34.67248200    1.06806200    0.00132900
 C  -33.48636200    2.01240600    0.00119300
 C  -35.12866400   -1.33744000    0.00123400
 C  -36.48558900   -1.03902900    0.00149000
 C  -36.93842600    0.30099400    0.00166300
 C  -36.02918700    1.36610500    0.00158300
 C  -37.67175300   -1.98396600    0.00162900
 C  -38.85667400   -1.03868200    0.00189700
 C  -38.40588500    0.29865900    0.00191500
 C  -40.21684800   -1.32417400    0.00210900
 C  -41.13399300   -0.26663700    0.00234100
 C  -40.68846000    1.05983400    0.00235900
 C  -39.32327800    1.35271500    0.00214600
 C   13.74355600   -1.03670900   -0.00139300
 C   10.01455400   -1.33501500   -0.00136500
 C   15.09991500   -1.33530000   -0.00134500
 C   11.37094800   -1.03657400   -0.00140200
 C   16.01051400   -0.27034300   -0.00131400
 C   11.82478000    0.30382500   -0.00140400
 C    9.10407100   -0.26996000   -0.00133500
 C   13.28987200    0.30374400   -0.00140100
 C   14.20047800    1.36869900   -0.00138700
 C    9.55789300    1.07044300   -0.00135000
 C   15.55684500    1.07010700   -0.00134900
 C   10.91429100    1.36888300   -0.00138200
 C   12.55719800   -1.98084600   -0.00145500
 C    8.37161500    2.01469300   -0.00131900
 C   22.11504700   -1.03737900   -0.00072100
 C   18.38603600   -1.33554200   -0.00113200
 C   23.47139300   -1.33601400   -0.00051300
 C   19.74244400   -1.03715000   -0.00101400
 C   24.38201800   -0.27108200   -0.00039600
 C   20.19632000    0.30322900   -0.00098000
 C   17.47559700   -0.27045200   -0.00122400
 C   21.66141400    0.30309600   -0.00080200
 C   22.57204800    1.36802000   -0.00069800
 C   17.92946800    1.06993700   -0.00120800
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