22
Mn2CO10
C       1.70000    -0.70300     1.34200
C       0.70300     1.70000     1.34200
C       0.00000     0.00000     3.26000
C      -0.70300    -1.70000     1.34200
C      -1.70000     0.70300     1.34200
C      -0.70300     1.70000    -1.34200
C      -1.70000    -0.70300    -1.34200
C       0.00000     0.00000    -3.26000
C       0.70300    -1.70000    -1.34200
C       1.70000     0.70300    -1.34200
Mn      0.00000     0.00000     1.46800
Mn      0.00000     0.00000    -1.46800
O       0.00000     0.00000     4.42100
O       1.14400     2.77000     1.30900
O       2.77000    -1.14400     1.30900
O       2.77000     1.14400    -1.30900
O      -1.14400     2.77000    -1.30900
O       0.00000     0.00000    -4.42100
O      -2.77000    -1.14400    -1.30900
O      -1.14400    -2.77000     1.30900
O      -2.77000     1.14400     1.30900
O       1.14400    -2.77000    -1.30900
11
C
C      -0.82376     1.13780    -1.24715
C       0.43197    -1.25806    -0.89995
C       0.60106    -0.48918     1.71114
C      -1.72619    -0.47480     0.57041
C       1.50456     1.12028    -0.10867
Mn     -0.05245     0.15275     0.10927
O       0.74478    -2.16910    -1.55166
O      -1.30488     1.74363    -2.11084
O      -2.77267    -0.88418     0.85097
O       1.01871    -0.90731     2.70847
O       2.48756     1.71453    -0.25697
14
D
C      -1.32162    -0.57679     1.23637
C       1.79152     0.04023     0.62998
C      -0.25187    -0.51064    -1.81258
Ge     -0.05700     0.27378    -0.01406
H      -0.37539     1.80301    -0.09259
H      -1.22800    -0.13612     2.24838
H      -2.36583    -0.44287     0.88809
H      -1.11232    -1.66387     1.30557
H       2.03756    -1.03953     0.69273
H       2.51060     0.52364    -0.06148
H       1.91496     0.48680     1.63592
H      -1.28523    -0.37588    -2.18847
H       0.44824    -0.03228    -2.52560
H      -0.02992    -1.59684    -1.77746
25
INT1
C      -1.61100     0.04500     1.87200
C      -1.15400     1.82400     0.03200
C      -0.89900    -0.04300    -1.72800
C      -3.19200    -0.00200    -0.31200
C      -1.16600    -1.82400     0.11900
C       2.49900    -1.63200    -0.97500
C       2.49500     1.61500    -1.00300
C       3.56700     0.01600     1.63100
Ge      2.31600     0.00100     0.11000
H       0.82400     0.00400     0.66500
H       2.25400    -2.52800    -0.37100
H       1.81200    -1.59100    -1.84300
H       3.53700    -1.72900    -1.35000
H       1.80400     1.56000    -1.86700
H       2.25100     2.52100    -0.41400
H       3.53100     1.70500    -1.38400
H       3.41400     0.92100     2.25000
H       3.41900    -0.88000     2.26400
H       4.60900     0.01600     1.25300
Mn     -1.42600     0.00000     0.03500
O      -1.75300     0.07300     3.02200
O      -4.33400    -0.00300    -0.53900
O      -0.98100     2.97200     0.02000
O      -0.57900    -0.07100    -2.84400
O      -1.00100    -2.97200     0.16100
25
TS1
C      -2.51600    -0.00000     1.73000
C      -1.62900     1.81500     0.13400
C      -0.80800     0.00000    -1.49000
C      -3.47900     0.00000    -0.84200
C      -1.62900    -1.81500     0.13400
C       2.38100    -1.63400    -0.43100
C       2.38100     1.63400    -0.43100
C       5.11200    -0.00000     0.10800
Ge      3.14800    -0.00000     0.40000
H      -0.46700    -0.00000     0.75800
H       2.97900    -2.52100    -0.14500
H       1.33300    -1.79600    -0.11600
H       2.40500    -1.52300    -1.53600
H       1.33300     1.79500    -0.11700
H       2.97900     2.52200    -0.14400
H       2.40600     1.52400    -1.53600
H       5.57700     0.90100     0.55200
H       5.57700    -0.90200     0.55300
H       5.31200    -0.00000    -0.98500
Mn     -1.85800     0.00000     0.01500
O      -2.88000    -0.00000     2.82700
O      -4.50300     0.00000    -1.38500
O      -1.42200     2.94900     0.23500
O      -0.09900     0.00000    -2.40300
O      -1.42200    -2.94900     0.23500
12
E
C       0.24146     0.59819    -1.74302
C       1.74845     0.53049     0.34000
C      -0.32029     0.15321     1.82541
C       0.17709    -1.67112    -0.17920
C      -1.82806     0.21513    -0.26108
H      -0.18095     1.70047     0.18452
Mn     -0.01504     0.14138     0.01534
O       0.39633     0.93777    -2.83770
O       2.84693     0.82699     0.54917
O       0.29927    -2.81804    -0.30266
O      -2.96816     0.31548    -0.43032
O      -0.51777     0.21403     2.96354
13
F
C      -1.78300    -0.56300     0.34100
C       0.40400     1.82600     0.34100
C       1.37900    -1.26300     0.34200
Ge      0.00000    -0.00000    -0.32700
H      -2.57200     0.13600    -0.00000
H      -2.03200    -1.58400    -0.00800
H      -1.76500    -0.56300     1.45300
H       0.40500     1.80800     1.45300
H       1.39900     2.16300    -0.00800
H      -0.36100     2.55000    -0.00000
H       1.17100    -2.29400    -0.00400
H       2.38800    -0.96400    -0.00500
H       1.36600    -1.25000     1.45300
14
R
C       2.03200    -0.00000     0.00000
C       3.25900     0.00000    -0.00000
C       0.60000    -0.00000     0.00000
C      -0.12100     1.22200     0.00000
C      -0.12100    -1.22200     0.00000
C      -1.52200     1.21600    -0.00000
C      -1.52200    -1.21600    -0.00000
C      -2.22700     0.00000    -0.00000
H       4.34100    -0.00000    -0.00000
H       0.43200     2.17300     0.00000
H       0.43200    -2.17300     0.00000
H      -2.06900     2.17100    -0.00000
H      -2.06900    -2.17100    -0.00000
H      -3.32800     0.00000    -0.00000
27
TS2-b
C      -0.88300     0.00200    -1.68300
C       0.13200     0.00300    -2.38200
C      -1.99200     0.00100    -0.78700
C      -2.54900    -1.22300    -0.32600
C      -2.54800     1.22400    -0.32400
C      -3.62300    -1.21700     0.57200
C      -3.62300     1.21600     0.57500
C      -4.16400    -0.00100     1.02600
C       4.13900    -0.00100     0.43000
C       1.35800     1.61300     0.83000
C       1.35700    -1.61400     0.82800
Ge      2.18900    -0.00000     0.02600
H       0.93000     0.00300    -3.11300
H      -2.12400    -2.17400    -0.68100
H      -2.12400     2.17500    -0.67700
H      -4.04300    -2.17200     0.92200
H      -4.04300     2.17000     0.92700
H      -5.00800    -0.00200     1.73300
H       4.62900    -0.90300     0.01200
H       4.63000     0.90000     0.01300
H       4.27600    -0.00200     1.53300
H       0.26200     1.60000     0.67300
H       1.56300     1.61900     1.92200
H       1.77500     2.53900     0.38800
H       0.26100    -1.59900     0.67000
H       1.77300    -2.53900     0.38400
H       1.56100    -1.62100     1.92000
27
A-b
C       0.58300    -0.00000    -1.16600
C      -0.70400    -0.00000    -1.40100
C       1.85400    -0.00000    -0.61400
C       2.54300     1.23400    -0.32300
C       2.54300    -1.23400    -0.32300
C       3.82300     1.21900     0.22700
C       3.82400    -1.21900     0.22700
C       4.47900     0.00000     0.50700
C      -3.13700    -1.61600    -0.06300
C      -0.99700    -0.00100     1.77900
C      -3.13600     1.61800    -0.06200
Ge     -2.02000     0.00000     0.09900
H      -1.11800    -0.00000    -2.43200
H       2.03600     2.18600    -0.53800
H       2.03700    -2.18700    -0.53800
H       4.32700     2.17400     0.44600
H       4.32700    -2.17400     0.44600
H       5.49100     0.00000     0.94000
H      -3.66000    -1.62900    -1.04000
H      -2.51300    -2.52800     0.02000
H      -3.89800    -1.63200     0.74400
H      -0.35000     0.89700     1.83600
H      -1.68600     0.00000     2.64600
H      -0.35300    -0.90100     1.83700
H      -3.65800     1.63100    -1.03900
H      -3.89600     1.63400     0.74500
H      -2.51100     2.52900     0.02100
39
TS4-Z
C      -1.01000     0.50100     0.65200
C      -1.53000    -0.70000     0.73600
C      -4.46500    -1.89500     1.36000
C      -4.07500     0.57600    -0.72400
C      -0.89800     1.86100     0.35300
C      -1.21800     2.86700     1.32700
C      -0.41900     2.29600    -0.93100
C      -1.06700     4.22100     1.02300
C      -0.27100     3.65500    -1.21000
C      -0.59000     4.62900    -0.24100
C       1.97700    -2.09600     0.92400
C       1.44500    -1.04000    -1.35200
C       2.87500     1.01700    -0.76400
C       4.13100    -1.38400    -0.57700
C       3.14700     0.08700     1.61100
C      -3.00300    -2.39900    -1.49100
Ge     -3.32100    -1.10500    -0.03700
H      -4.62900    -1.17100     2.18200
H      -5.44800    -2.17400     0.93000
H      -3.99100    -2.80600     1.77700
H      -5.07000     0.39000    -1.17300
H      -4.18600     1.31300     0.09600
H      -3.40900     1.00900    -1.49600
H      -1.58500     2.55300     2.31500
H      -0.17400     1.54100    -1.69200
H      -1.32300     4.97600     1.78300
H       0.09700     3.96600    -2.20000
H      -0.46900     5.69900    -0.46800
H      -0.96300    -1.55600     1.15500
H       1.21200     0.02600     0.52500
H      -2.61400    -3.35100    -1.07900
H      -3.94500    -2.60600    -2.03700
H      -2.25600    -1.99200    -2.20200
Mn      2.57800    -0.61800     0.02000
O       1.55500    -3.00400     1.50500
O       0.65800    -1.26000    -2.17300
O       5.11200    -1.87300    -0.95700
O       3.43800     0.55800     2.62800
O       3.03800     2.05700    -1.24400
28
Z-Pro
C       0.62900     1.69100    -0.57400
C      -0.71000     1.46500    -0.52700
C      -2.08500    -1.38600    -1.38100
C      -1.02400    -0.95900     1.65900
C       1.74300     0.75800    -0.31800
C       2.97200     1.26800     0.17100
C       1.65500    -0.63300    -0.56400
C       4.05100     0.41700     0.44800
C       2.73500    -1.48500    -0.29400
C       3.93600    -0.96600     0.22200
C      -3.54000     0.69500     0.55400
Ge     -1.78900    -0.07500     0.06900
H      -2.81400    -2.14900    -1.04000
H      -2.49800    -0.88100    -2.27600
H      -1.15100    -1.90500    -1.67200
H      -1.74100    -1.71900     2.03100
H      -0.06300    -1.45700     1.43300
H      -0.85500    -0.21200     2.46100
H       0.96500     2.72000    -0.81300
H      -1.33900     2.34100    -0.77800
H       3.06900     2.35100     0.34700
H       0.73600    -1.04700    -1.00300
H       4.99100     0.83500     0.83900
H       2.64300    -2.56300    -0.49900
H       4.78400    -1.63500     0.43200
H      -3.99700     1.20200    -0.32000
H      -4.23000    -0.10300     0.89500
H      -3.42900     1.43600     1.37100
39
TS4-E
C      -0.39400     1.80600     0.00000
C      -1.70100     1.95400     0.00000
C      -4.83200     1.50100     0.00000
C      -2.95200    -0.53100    -1.64000
C       0.92200     2.31500     0.00000
C       1.61700     2.54900    -1.22800
C       1.61700     2.54900     1.22800
C       2.92900     3.02900    -1.21800
C       2.92900     3.02900     1.21800
C       3.59400     3.27400    -0.00000
C      -0.44900    -2.51400    -0.00000
C       0.90200    -1.14400    -1.75900
C       2.70100    -0.61300     0.00000
C       2.06800    -3.12700    -0.00000
C       0.90200    -1.14400     1.75900
C      -2.95200    -0.53200     1.64000
Ge     -3.10700     0.55000     0.00000
H      -4.92400     2.14000    -0.90100
H      -5.66700     0.77200     0.00000
H      -4.92300     2.14000     0.90100
H      -3.32600     0.05300    -2.50400
H      -1.90200    -0.81200    -1.84100
H      -3.55500    -1.45600    -1.54600
H       1.10200     2.34800    -2.17900
H       1.10200     2.34800     2.17900
H       3.44600     3.21300    -2.17200
H       3.44600     3.21300     2.17200
H       4.62900     3.64700    -0.00000
H      -2.10000     2.99500     0.00000
H       0.27000    -0.17600     0.00000
H      -3.32500     0.05300     2.50400
H      -3.55600    -1.45600     1.54600
H      -1.90200    -0.81300     1.84000
Mn      1.12100    -1.56200    -0.00000
O      -1.42700    -3.13500    -0.00000
O       0.72000    -0.78500    -2.84700
O       2.66400    -4.12300    -0.00000
O       0.72000    -0.78500     2.84700
O       3.72100    -0.06700     0.00000
28
E-Pro
C       0.67600     0.41600     0.00100
C      -0.33400    -0.49000    -0.00000
C      -3.08700    -0.79500     1.60600
C      -2.42800     1.93900     0.00300
C       2.12800     0.15500     0.00000
C       2.68200    -1.15000     0.00000
C       3.02300     1.25300     0.00000
C       4.06800    -1.34400     0.00000
C       4.41200     1.06000    -0.00000
C       4.94200    -0.24000    -0.00000
C      -3.08600    -0.79000    -1.60900
Ge     -2.23700    -0.02300    -0.00000
H      -4.17400    -0.57800     1.60500
H      -2.94900    -1.89500     1.62600
H      -2.64100    -0.36800     2.52600
H      -3.50300     2.21100     0.00200
H      -1.95800     2.38000     0.90400
H      -1.95500     2.38300    -0.89600
H      -0.08400    -1.56900    -0.00200
H       0.41900     1.49200     0.00200
H       2.01500    -2.02600     0.00100
H       2.61200     2.27500     0.00000
H       4.47500    -2.36700     0.00000
H       5.08600     1.93100    -0.00100
H       6.03200    -0.39600    -0.00100
H      -2.94800    -1.89000    -1.63200
H      -4.17300    -0.57200    -1.60800
H      -2.63900    -0.36000    -2.52700
27
TS2-a
C      -0.24400     1.83700     0.30300
C       0.42200     2.88100     0.40200
C      -1.35600     0.92200     0.17700
C      -1.95900     0.69700    -1.08900
C      -1.88300     0.25300     1.31200
C      -3.03900    -0.18700    -1.21100
C      -2.96700    -0.62300     1.17900
C      -3.54700    -0.85400    -0.08300
C       3.26500     0.34800     0.54500
C       1.08300    -2.08400     0.83200
C       1.41400    -0.50700    -1.99000
Ge      1.49600    -0.34000    -0.01800
H       1.20900     3.62100     0.48700
H      -1.56300     1.21900    -1.97200
H      -1.42200     0.42300     2.29700
H      -3.49200    -0.35500    -2.20100
H      -3.36300    -1.13500     2.07000
H      -4.39400    -1.54900    -0.18400
H       3.40400     1.38300     0.17400
H       3.34700     0.35100     1.65000
H       4.07100    -0.29100     0.12700
H       0.05100    -2.39400     0.57400
H       1.79100    -2.85900     0.47000
H       1.16700    -2.00900     1.93400
H       0.40900    -0.84900    -2.30400
H       1.62500     0.47000    -2.46800
H       2.16800    -1.24500    -2.33700
27
A-a
C      -0.00900    -1.01900    -0.21600
C       0.26100    -2.30100    -0.43100
C      -1.38300    -0.45400    -0.12100
C      -2.49100    -1.30700     0.12200
C      -1.63600     0.93000    -0.26500
C      -3.79100    -0.79600     0.21100
C      -2.94100     1.44200    -0.17900
C      -4.02500     0.58400     0.06100
C       1.87600     1.33300    -1.51500
C       1.38600     1.19600     1.70700
C       3.19200    -1.01200     0.22100
Ge      1.61600     0.15400     0.04800
H       1.15900    -2.92800    -0.52200
H      -2.30700    -2.38500     0.24700
H      -0.80500     1.62100    -0.46300
H      -4.63300    -1.48000     0.40400
H      -3.10800     2.52400    -0.30100
H      -5.04700     0.98500     0.13400
H       1.91900     0.72700    -2.44200
H       1.06500     2.07900    -1.61800
H       2.83800     1.87300    -1.40100
H       1.27100     0.51200     2.57100
H       2.28500     1.82500     1.87100
H       0.49700     1.85300     1.65500
H       3.37000    -1.58400    -0.71200
H       4.08300    -0.38400     0.42000
H       3.06900    -1.72500     1.05900