Cartesian coordinates for the Mn2O2(H2O)2(NH3)6 geometries encompassed in Table 1. Structures are listed in an identical order to that within Table 1. Charge state +2: BS C(2h) (a, b, c) Mn 0.006783 0.057543 0.000000 Mn 2.694580 -0.057543 0.000000 O 1.366814 1.232239 0.000000 O 1.334549 -1.232239 0.000000 O -3.182428 2.618721 0.000000 O 5.883791 -2.618721 0.000000 N -1.384504 -1.571633 0.000000 N 4.085867 1.571633 0.000000 H -4.136418 2.407652 0.000000 H -3.167507 3.595899 0.000000 H 6.837781 -2.407652 0.000000 H 5.868870 -3.595899 0.000000 H -0.782396 -2.404462 0.000000 H 3.483759 2.404462 0.000000 H -1.996737 -1.653899 0.819221 H -1.996737 -1.653899 -0.819221 H 4.698100 1.653899 0.819221 H 4.698100 1.653899 -0.819221 N -1.045093 1.159170 -1.616089 N -1.045093 1.159170 1.616089 N 3.746456 -1.159170 -1.616089 N 3.746456 -1.159170 1.616089 H -1.865997 1.682464 1.263629 H -1.865997 1.682464 -1.263629 H -1.353557 0.656330 2.455454 H -1.353557 0.656330 -2.455454 H -0.373123 1.864399 1.939680 H -0.373123 1.864399 -1.939680 H 4.567360 -1.682464 -1.263629 H 4.567360 -1.682464 1.263629 H 4.054920 -0.656330 -2.455454 H 4.054920 -0.656330 2.455454 H 3.074486 -1.864399 -1.939680 H 3.074486 -1.864399 1.939680 S=4 C(2h) (a, d) Mn -1.363587 0.050203 0.000000 Mn 1.363587 -0.050203 0.000000 O 0.005096 1.242251 0.000000 O -0.005096 -1.242251 0.000000 O -4.537617 2.630381 0.000000 O 4.537617 -2.630381 0.000000 N -2.759092 -1.582996 0.000000 N 2.759092 1.582996 0.000000 H -5.492004 2.421333 0.000000 H -4.520098 3.607497 0.000000 H 5.492004 -2.421333 0.000000 H 4.520098 -3.607497 0.000000 H -2.154547 -2.414414 0.000000 H 2.154547 2.414414 0.000000 H -3.370752 -1.664708 0.819740 H -3.370752 -1.664708 -0.819740 H 3.370752 1.664708 0.819740 H 3.370752 1.664708 -0.819740 N -2.413955 1.166551 -1.620911 N -2.413955 1.166551 1.620911 N 2.413955 -1.166551 -1.620911 N 2.413955 -1.166551 1.620911 H -3.234431 1.693386 1.273521 H -3.234431 1.693386 -1.273521 H -2.715060 0.665464 2.463775 H -2.715060 0.665464 -2.463775 H -1.730131 1.865666 1.933018 H -1.730131 1.865666 -1.933018 H 3.234431 -1.693386 -1.273521 H 3.234431 -1.693386 1.273521 H 2.715060 -0.665464 -2.463775 H 2.715060 -0.665464 2.463775 H 1.730131 -1.865666 -1.933018 H 1.730131 -1.865666 1.933018 BS C(s) (e) Mn 0.173131 -0.408688 0.000000 Mn 2.844805 0.047670 0.000000 O 1.257180 1.039622 0.000000 O 1.752652 -1.373128 0.000000 O -0.814301 2.851737 0.000000 O 4.569670 -1.552144 0.000000 N -0.805723 -2.317805 0.000000 N 4.086961 1.814595 0.000000 H -0.868986 3.825271 0.000000 H 0.142374 2.608656 0.000000 H 5.538884 -1.669944 0.000000 H 4.187533 -2.450847 0.000000 H -0.031745 -2.992822 0.000000 H 3.470438 2.634745 0.000000 H -1.381714 -2.539054 0.819218 H -1.381714 -2.539054 -0.819218 H 4.697520 1.920005 0.817263 H 4.697520 1.920005 -0.817263 N -1.148346 0.431661 -1.582125 N -1.148346 0.431661 1.582125 N 3.276131 -0.144754 2.267082 N 3.276131 -0.144754 -2.267082 H -2.107403 0.079645 1.669925 H -2.107403 0.079645 -1.669925 H -0.756725 0.406349 2.528994 H -0.756725 0.406349 -2.528994 H -1.225053 1.432272 1.322891 H -1.225053 1.432272 -1.322891 H 4.252640 -0.269599 2.554049 H 4.252640 -0.269599 -2.554049 H 2.892830 0.592670 2.867498 H 2.892830 0.592670 -2.867498 H 2.802899 -1.011590 2.542422 H 2.802899 -1.011590 -2.542422 S=4 C(s) (e) Mn 0.159693 -0.421136 0.000000 Mn 2.871975 0.057499 0.000000 O 1.253101 1.049107 0.000000 O 1.763880 -1.382069 0.000000 O -0.839685 2.852735 0.000000 O 4.534182 -1.550296 0.000000 N -0.808357 -2.330470 0.000000 N 4.131934 1.794421 0.000000 H -0.912595 3.825010 0.000000 H 0.120898 2.620866 0.000000 H 5.500802 -1.687126 0.000000 H 4.126940 -2.438461 0.000000 H -0.030203 -3.001091 0.000000 H 3.535589 2.629350 0.000000 H -1.384058 -2.550616 0.819934 H -1.384058 -2.550616 -0.819934 H 4.743596 1.880354 0.818611 H 4.743596 1.880354 -0.818611 N -1.169504 0.438802 -1.569064 N -1.169504 0.438802 1.569064 N 3.285594 -0.132517 2.298848 N 3.285594 -0.132517 -2.298848 H -2.133790 0.099328 1.650636 H -2.133790 0.099328 -1.650636 H -0.783122 0.410027 2.518242 H -0.783122 0.410027 -2.518242 H -1.231819 1.440324 1.305779 H -1.231819 1.440324 -1.305779 H 4.250578 -0.262464 2.620638 H 4.250578 -0.262464 -2.620638 H 2.882562 0.600603 2.891538 H 2.882562 0.600603 -2.891538 H 2.799952 -1.000226 2.549193 H 2.799952 -1.000226 -2.549193 BS C(2h) (b, c) Mn 0.018580 0.007620 0.000000 Mn 2.728036 -0.007620 0.000000 O 1.353599 1.220247 0.000000 O 1.393017 -1.220247 0.000000 O -1.334074 1.888190 0.000000 O 4.080690 -1.888190 0.000000 N -1.415546 -1.612527 0.000000 N 4.162162 1.612527 0.000000 H -2.252011 2.220188 0.000000 H -0.752884 2.673144 0.000000 H 4.998627 -2.220188 0.000000 H 3.499500 -2.673144 0.000000 H -0.845097 -2.466009 0.000000 H 3.591713 2.466009 0.000000 H -2.030635 -1.679694 0.817349 H -2.030635 -1.679694 -0.817349 H 4.777251 1.679694 0.817349 H 4.777251 1.679694 -0.817349 N -0.478643 0.267818 -2.280581 N -0.478643 0.267818 2.280581 N 3.225259 -0.267818 -2.280581 N 3.225259 -0.267818 2.280581 H -1.441765 0.546236 2.495868 H -1.441765 0.546236 -2.495868 H -0.259875 -0.503005 2.919847 H -0.259875 -0.503005 -2.919847 H 0.097333 1.061686 2.577648 H 0.097333 1.061686 -2.577648 H 4.188381 -0.546236 -2.495868 H 4.188381 -0.546236 2.495868 H 3.006491 0.503005 -2.919847 H 3.006491 0.503005 2.919847 H 2.649283 -1.061686 -2.577648 H 2.649283 -1.061686 2.577648 S=4 C(2h) (d) Mn -1.371215 -0.075791 0.000000 Mn 1.371215 0.075791 0.000000 O -0.091813 1.233541 0.000000 O 0.091813 -1.233541 0.000000 O -2.770602 1.736633 0.000000 O 2.770602 -1.736633 0.000000 N -2.708817 -1.763563 0.000000 N 2.708817 1.763563 0.000000 H -3.699215 2.036373 0.000000 H -2.208873 2.536413 0.000000 H 3.699215 -2.036373 0.000000 H 2.208873 -2.536413 0.000000 H -2.092213 -2.584571 0.000000 H 2.092213 2.584571 0.000000 H -3.317732 -1.859182 0.818954 H -3.317732 -1.859182 -0.818954 H 3.317732 1.859182 0.818954 H 3.317732 1.859182 -0.818954 N -1.899219 0.149098 -2.304259 N -1.899219 0.149098 2.304259 N 1.899219 -0.149098 -2.304259 N 1.899219 -0.149098 2.304259 H -2.869975 0.385677 2.534908 H -2.869975 0.385677 -2.534908 H -1.635104 -0.607884 2.943090 H -1.635104 -0.607884 -2.943090 H -1.353353 0.968605 2.589170 H -1.353353 0.968605 -2.589170 H 2.869975 -0.385677 -2.534908 H 2.869975 -0.385677 2.534908 H 1.635104 0.607884 -2.943090 H 1.635104 0.607884 2.943090 H 1.353353 -0.968605 -2.589170 H 1.353353 -0.968605 2.589170 S=2 C(s) (e) Mn 0.025861 0.009512 0.000000 Mn 2.675987 -0.008726 0.000000 O 1.418847 1.219455 0.000000 O 1.282877 -1.218057 0.000000 O -3.166838 2.626723 0.000000 O 5.868146 -2.628387 0.000000 N -1.388109 -1.585118 0.000000 N 4.093452 1.583170 0.000000 H -4.118948 2.406796 0.000000 H -3.158264 3.604119 0.000000 H 6.819848 -2.407388 0.000000 H 5.859457 -3.605634 0.000000 H -0.779888 -2.413439 0.000000 H 3.486401 2.412442 0.000000 H -2.000980 -1.678543 0.818144 H -2.000980 -1.678543 -0.818144 H 4.706406 1.675680 0.818188 H 4.706406 1.675680 -0.818188 N -0.979227 1.146130 -1.476562 N -0.979227 1.146130 1.476562 N 3.677728 -1.146182 -1.475191 N 3.677728 -1.146182 1.475191 H -1.818494 1.662605 1.155212 H -1.818494 1.662605 -1.155212 H -1.249963 0.633757 2.323282 H -1.249963 0.633757 -2.323282 H -0.296110 1.853581 1.773174 H -0.296110 1.853581 -1.773174 H 4.517001 -1.663195 -1.154677 H 4.517001 -1.663195 1.154677 H 3.947973 -0.634153 -2.322218 H 3.947973 -0.634153 2.322218 H 2.993844 -1.853257 -1.770937 H 2.993844 -1.853257 1.770937 S=2 C(2h) (a, d) Mn -1.325843 0.005797 0.000000 Mn 1.325843 -0.005797 0.000000 O 0.067821 1.218927 0.000000 O -0.067821 -1.218927 0.000000 O -4.511739 2.625787 0.000000 O 4.511739 -2.625787 0.000000 N -2.756743 -1.585703 0.000000 N 2.756743 1.585703 0.000000 H -5.464106 2.407283 0.000000 H -4.501737 3.603227 0.000000 H 5.464106 -2.407283 0.000000 H 4.501737 -3.603227 0.000000 H -2.155435 -2.419022 0.000000 H 2.155435 2.419022 0.000000 H -3.370013 -1.674187 0.818307 H -3.370013 -1.674187 -0.818307 H 3.370013 1.674187 0.818307 H 3.370013 1.674187 -0.818307 N -2.326766 1.141741 -1.476750 N -2.326766 1.141741 1.476750 N 2.326766 -1.141741 -1.476750 N 2.326766 -1.141741 1.476750 H -3.166851 1.657676 1.156648 H -3.166851 1.657676 -1.156648 H -2.594426 0.630274 2.324870 H -2.594426 0.630274 -2.324870 H -1.643717 1.850463 1.770412 H -1.643717 1.850463 -1.770412 H 3.166851 -1.657676 -1.156648 H 3.166851 -1.657676 1.156648 H 2.594426 -0.630274 -2.324870 H 2.594426 -0.630274 2.324870 H 1.643717 -1.850463 -1.770412 H 1.643717 -1.850463 1.770412 S=2 C(2h) (d) Mn -1.376055 -0.072019 0.000000 Mn 1.376055 0.072019 0.000000 O 0.008818 1.219128 0.000000 O -0.008818 -1.219128 0.000000 O -2.736015 1.664519 0.000000 O 2.736015 -1.664519 0.000000 N -2.793512 -1.686164 0.000000 N 2.793512 1.686164 0.000000 H -3.678458 1.914972 0.000000 H -2.211784 2.489099 0.000000 H 3.678458 -1.914972 0.000000 H 2.211784 -2.489099 0.000000 H -2.158193 -2.493602 0.000000 H 2.158193 2.493602 0.000000 H -3.406821 -1.812865 0.813213 H -3.406821 -1.812865 -0.813213 H 3.406821 1.812865 0.813213 H 3.406821 1.812865 -0.813213 N -1.594934 0.035570 -2.078637 N -1.594934 0.035570 2.078637 N 1.594934 -0.035570 -2.078637 N 1.594934 -0.035570 2.078637 H -2.553620 0.272534 2.358751 H -2.553620 0.272534 -2.358751 H -1.351757 -0.817750 2.591742 H -1.351757 -0.817750 -2.591742 H -1.014249 0.795784 2.448712 H -1.014249 0.795784 -2.448712 H 2.553620 -0.272534 -2.358751 H 2.553620 -0.272534 2.358751 H 1.351757 0.817750 -2.591742 H 1.351757 0.817750 2.591742 H 1.014249 -0.795784 -2.448712 H 1.014249 -0.795784 2.448712 Charge state +3: S=1/2 C(s) (e) Mn 0.238188 -0.355318 0.000000 Mn 2.986320 -0.085679 0.000000 O 1.547327 0.949336 0.000000 O 1.787719 -1.391535 0.000000 O -2.064888 2.826946 0.000000 O 4.577752 -1.525148 0.000000 N -0.851349 -2.169195 0.000000 N 4.375253 1.576116 0.000000 H -3.033998 2.971851 0.000000 H -1.702557 3.736353 0.000000 H 5.556693 -1.489027 0.000000 H 4.332881 -2.474481 0.000000 H -0.164361 -2.935790 0.000000 H 3.816409 2.440644 0.000000 H -1.452097 -2.336895 0.817925 H -1.452097 -2.336895 -0.817925 H 5.000389 1.661894 0.812176 H 5.000389 1.661894 -0.812176 N -0.944658 0.595882 -1.562561 N -0.944658 0.595882 1.562561 N 3.167251 -0.109586 2.073594 N 3.167251 -0.109586 -2.073594 H -1.748842 0.068506 1.925132 H -1.748842 0.068506 -1.925132 H -0.415811 0.877772 2.396235 H -0.415811 0.877772 -2.396235 H -1.343053 1.478263 1.172578 H -1.343053 1.478263 -1.172578 H 4.130632 -0.287000 2.387408 H 4.130632 -0.287000 -2.387408 H 2.858739 0.756669 2.531512 H 2.858739 0.756669 -2.531512 H 2.607310 -0.876972 2.466319 H 2.607310 -0.876972 -2.466319 S=7/2 C(s) (e) Mn 0.246485 -0.361526 0.000000 Mn 2.980023 -0.086118 0.000000 O 1.552863 0.978034 0.000000 O 1.828810 -1.443662 0.000000 O -2.071282 2.851739 0.000000 O 4.572932 -1.532057 0.000000 N -0.842116 -2.165920 0.000000 N 4.376699 1.582673 0.000000 H -3.041030 2.988409 0.000000 H -1.717021 3.764285 0.000000 H 5.552622 -1.518149 0.000000 H 4.302359 -2.474635 0.000000 H -0.154533 -2.931955 0.000000 H 3.819434 2.448473 0.000000 H -1.442348 -2.327621 0.819288 H -1.442348 -2.327621 -0.819288 H 5.002647 1.666546 0.812164 H 5.002647 1.666546 -0.812164 N -0.966245 0.600556 -1.554090 N -0.966245 0.600556 1.554090 N 3.166004 -0.106695 2.077087 N 3.166004 -0.106695 -2.077087 H -1.776635 0.076240 1.906983 H -1.776635 0.076240 -1.906983 H -0.447679 0.879826 2.395176 H -0.447679 0.879826 -2.395176 H -1.356952 1.485567 1.162325 H -1.356952 1.485567 -1.162325 H 4.131069 -0.270120 2.393372 H 4.131069 -0.270120 -2.393372 H 2.841053 0.755339 2.532125 H 2.841053 0.755339 -2.532125 H 2.615270 -0.885207 2.460225 H 2.615270 -0.885207 -2.460225 S=1/2 C(s) Mn 0.130598 -0.081290 0.000000 Mn 2.895394 -0.013208 0.000000 O 1.515955 1.125223 0.000000 O 1.613467 -1.232642 0.000000 O -1.455035 1.770536 0.000000 O 4.377079 -1.555350 0.000000 N -1.211917 -1.749113 0.000000 N 4.321252 1.611617 0.000000 H -2.430390 1.857557 0.000000 H -1.129829 2.693493 0.000000 H 5.356158 -1.585072 0.000000 H 4.066545 -2.484960 0.000000 H -0.652505 -2.613045 0.000000 H 3.767938 2.479674 0.000000 H -1.833488 -1.825534 0.815198 H -1.833488 -1.825534 -0.815198 H 4.947674 1.691387 0.811709 H 4.947674 1.691387 -0.811709 N -0.442783 0.207924 -2.161513 N -0.442783 0.207924 2.161513 N 3.095708 -0.062702 -2.070434 N 3.095708 -0.062702 2.070434 H -1.449380 0.401325 2.237165 H -1.449380 0.401325 -2.237165 H -0.259363 -0.545708 2.835995 H -0.259363 -0.545708 -2.835995 H -0.005740 1.053225 2.547430 H -0.005740 1.053225 -2.547430 H 4.052416 -0.288902 -2.372343 H 4.052416 -0.288902 2.372343 H 2.832222 0.810328 -2.543091 H 2.832222 0.810328 2.543091 H 2.504589 -0.812062 -2.448558 H 2.504589 -0.812062 2.448558 S=1/2 C(2h) (b) Mn 0.088939 -0.020675 0.000000 Mn 2.851061 0.020675 0.000000 O 1.442190 1.172361 0.000000 O 1.497810 -1.172361 0.000000 O -1.436085 1.595886 0.000000 O 4.376085 -1.595886 0.000000 N -1.321695 -1.649873 0.000000 N 4.261695 1.649873 0.000000 H -2.415362 1.620429 0.000000 H -1.147547 2.532224 0.000000 H 5.355362 -1.620429 0.000000 H 4.087547 -2.532224 0.000000 H -0.767405 -2.517196 0.000000 H 3.707405 2.517196 0.000000 H -1.946729 -1.728873 0.812565 H -1.946729 -1.728873 -0.812565 H 4.886729 1.728873 0.812565 H 4.886729 1.728873 -0.812565 N -0.231322 0.127780 -2.117634 N -0.231322 0.127780 2.117634 N 3.171322 -0.127780 -2.117634 N 3.171322 -0.127780 2.117634 H -1.214279 0.345895 2.326428 H -1.214279 0.345895 -2.326428 H 0.001267 -0.695588 2.685782 H 0.001267 -0.695588 -2.685782 H 0.294913 0.922139 2.499567 H 0.294913 0.922139 -2.499567 H 4.154279 -0.345895 -2.326428 H 4.154279 -0.345895 2.326428 H 2.938733 0.695588 -2.685782 H 2.938733 0.695588 2.685782 H 2.645087 -0.922139 -2.499567 H 2.645087 -0.922139 2.499567 S=7/2 C(2h) (d) Mn -1.373730 -0.030664 0.000000 Mn 1.373730 0.030664 0.000000 O -0.073092 1.220898 0.000000 O 0.073092 -1.220898 0.000000 O -2.945255 1.683615 0.000000 O 2.945255 -1.683615 0.000000 N -2.740421 -1.688195 0.000000 N 2.740421 1.688195 0.000000 H -3.921429 1.773514 0.000000 H -2.604273 2.602507 0.000000 H 3.921429 -1.773514 0.000000 H 2.604273 -2.602507 0.000000 H -2.172906 -2.547292 0.000000 H 2.172906 2.547292 0.000000 H -3.363642 -1.770901 0.813594 H -3.363642 -1.770901 -0.813594 H 3.363642 1.770901 0.813594 H 3.363642 1.770901 -0.813594 N -1.774266 0.154264 -2.115385 N -1.774266 0.154264 2.115385 N 1.774266 -0.154264 -2.115385 N 1.774266 -0.154264 2.115385 H -2.766959 0.348720 2.299260 H -2.766959 0.348720 -2.299260 H -1.523504 -0.647657 2.706508 H -1.523504 -0.647657 -2.706508 H -1.277085 0.973337 2.485182 H -1.277085 0.973337 -2.485182 H 2.766959 -0.348720 -2.299260 H 2.766959 -0.348720 2.299260 H 1.523504 0.647657 -2.706508 H 1.523504 0.647657 2.706508 H 1.277085 -0.973337 -2.485182 H 1.277085 -0.973337 2.485182 S=1/2 C(2h) Mn -1.381438 -0.037528 0.000000 Mn 1.381438 0.037528 0.000000 O 0.028116 1.153762 0.000000 O -0.028116 -1.153762 0.000000 O -2.820286 1.592588 0.000000 O 2.820286 -1.592588 0.000000 N -2.813194 -1.633264 0.000000 N 2.813194 1.633264 0.000000 H -3.798915 1.629263 0.000000 H -2.513781 2.522928 0.000000 H 3.798915 -1.629263 0.000000 H 2.513781 -2.522928 0.000000 H -2.247767 -2.493468 0.000000 H 2.247767 2.493468 0.000000 H -3.437995 -1.725779 0.811692 H -3.437995 -1.725779 -0.811692 H 3.437995 1.725779 0.811692 H 3.437995 1.725779 -0.811692 N -1.673754 0.068363 -2.059508 N -1.673754 0.068363 2.059508 N 1.673754 -0.068363 -2.059508 N 1.673754 -0.068363 2.059508 H -2.657238 0.277807 2.274805 H -2.657238 0.277807 -2.274805 H -1.446394 -0.778237 2.594322 H -1.446394 -0.778237 -2.594322 H -1.152136 0.845144 2.481835 H -1.152136 0.845144 -2.481835 H 2.657238 -0.277807 -2.274805 H 2.657238 -0.277807 2.274805 H 1.446394 0.778237 -2.594322 H 1.446394 0.778237 2.594322 H 1.152136 -0.845144 -2.481835 H 1.152136 -0.845144 2.481835 Charge state +4: BS C(2h) Mn 0.053615 -0.033252 0.000000 Mn 2.886385 0.033252 0.000000 O 1.477572 1.135745 0.000000 O 1.462428 -1.135745 0.000000 O -1.338384 1.554838 0.000000 O 4.278384 -1.554838 0.000000 N -1.365638 -1.626266 0.000000 N 4.305638 1.626266 0.000000 H -2.323701 1.568332 0.000000 H -1.055612 2.498735 0.000000 H 5.263701 -1.568332 0.000000 H 3.995612 -2.498735 0.000000 H -0.849867 -2.521528 0.000000 H 3.789867 2.521528 0.000000 H -1.998316 -1.683155 0.813754 H -1.998316 -1.683155 -0.813754 H 4.938316 1.683155 0.813754 H 4.938316 1.683155 -0.813754 N -0.234205 0.087062 -2.069399 N -0.234205 0.087062 2.069399 N 3.174205 -0.087062 -2.069399 N 3.174205 -0.087062 2.069399 H -1.230270 0.249819 2.287167 H -1.230270 0.249819 -2.287167 H 0.039108 -0.738580 2.621788 H 0.039108 -0.738580 -2.621788 H 0.247230 0.907593 2.463270 H 0.247230 0.907593 -2.463270 H 4.170270 -0.249819 -2.287167 H 4.170270 -0.249819 2.287167 H 2.900892 0.738580 -2.621788 H 2.900892 0.738580 2.621788 H 2.692770 -0.907593 -2.463270 H 2.692770 -0.907593 2.463270 S=3 C(2h) Mn -1.402331 -0.034505 0.000000 Mn 1.402331 0.034505 0.000000 O 0.011627 1.185474 0.000000 O -0.011627 -1.185474 0.000000 O -2.812882 1.535415 0.000000 O 2.812882 -1.535415 0.000000 N -2.849929 -1.606376 0.000000 N 2.849929 1.606376 0.000000 H -3.798428 1.544949 0.000000 H -2.532726 2.480339 0.000000 H 3.798428 -1.544949 0.000000 H 2.532726 -2.480339 0.000000 H -2.342235 -2.506442 0.000000 H 2.342235 2.506442 0.000000 H -3.482739 -1.655569 0.814239 H -3.482739 -1.655569 -0.814239 H 3.482739 1.655569 0.814239 H 3.482739 1.655569 -0.814239 N -1.677916 0.081347 -2.072379 N -1.677916 0.081347 2.072379 N 1.677916 -0.081347 -2.072379 N 1.677916 -0.081347 2.072379 H -2.672930 0.235857 2.302131 H -2.672930 0.235857 -2.302131 H -1.390805 -0.742684 2.620544 H -1.390805 -0.742684 -2.620544 H -1.198962 0.907751 2.458050 H -1.198962 0.907751 -2.458050 H 2.672930 -0.235857 -2.302131 H 2.672930 -0.235857 2.302131 H 1.390805 0.742684 -2.620544 H 1.390805 0.742684 2.620544 H 1.198962 -0.907751 -2.458050 H 1.198962 -0.907751 2.458050 Charge state +5: S=5/2 C(s) Mn 0.025149 -0.045591 0.000000 Mn 2.911560 0.043676 0.000000 O 1.529213 1.147117 0.000000 O 1.397655 -1.153275 0.000000 O -1.270944 1.581196 0.000000 O 4.204955 -1.581705 0.000000 N -1.449184 -1.625046 0.000000 N 4.387094 1.619812 0.000000 H -2.262182 1.633698 0.000000 H -0.960382 2.523360 0.000000 H 5.196406 -1.632129 0.000000 H 3.896010 -2.524470 0.000000 H -0.948662 -2.534030 0.000000 H 3.888936 2.530170 0.000000 H -2.086360 -1.662318 0.816052 H -2.086360 -1.662318 -0.816052 H 5.024251 1.655029 0.816372 H 5.024251 1.655029 -0.816372 N -0.395849 -0.028543 -2.060776 N -0.395849 -0.028543 2.060776 N 3.319795 0.031605 2.063742 N 3.319795 0.031605 -2.063742 H -1.405200 0.142522 2.223376 H -1.405200 0.142522 -2.223376 H -0.158042 -0.896669 2.572632 H -0.158042 -0.896669 -2.572632 H 0.072096 0.765776 2.531595 H 0.072096 0.765776 -2.531595 H 4.326406 -0.149237 2.233902 H 4.326406 -0.149237 -2.233902 H 3.087962 0.904982 2.569290 H 3.087962 0.904982 -2.569290 H 2.841096 -0.754314 2.537437 H 2.841096 -0.754314 -2.537437 S=5/2 C(2h) Mn -1.458768 -0.073248 0.000000 Mn 1.458768 0.073248 0.000000 O 0.083760 1.153142 0.000000 O -0.083760 -1.153142 0.000000 O -2.775609 1.565043 0.000000 O 2.775609 -1.565043 0.000000 N -2.936038 -1.613459 0.000000 N 2.936038 1.613459 0.000000 H -3.766435 1.608077 0.000000 H -2.475645 2.509674 0.000000 H 3.766435 -1.608077 0.000000 H 2.475645 -2.509674 0.000000 H -2.453848 -2.532752 0.000000 H 2.453848 2.532752 0.000000 H -3.572067 -1.635894 0.818211 H -3.572067 -1.635894 -0.818211 H 3.572067 1.635894 0.818211 H 3.572067 1.635894 -0.818211 N -1.837287 0.039292 -2.066141 N -1.837287 0.039292 2.066141 N 1.837287 -0.039292 -2.066141 N 1.837287 -0.039292 2.066141 H -2.842873 0.223169 2.237671 H -2.842873 0.223169 -2.237671 H -1.597462 -0.804302 2.616691 H -1.597462 -0.804302 -2.616691 H -1.357507 0.852319 2.489797 H -1.357507 0.852319 -2.489797 H 2.842873 -0.223169 -2.237671 H 2.842873 -0.223169 2.237671 H 1.597462 0.804302 -2.616691 H 1.597462 0.804302 2.616691 H 1.357507 -0.852319 -2.489797 H 1.357507 -0.852319 2.489797 S=1/2 C(s) Mn -0.050601 -0.038256 0.000000 Mn 2.892660 0.064492 0.000000 O 1.645333 1.193065 0.000000 O 1.423258 -1.066662 0.000000 O -1.350790 1.562619 0.000000 O 4.184624 -1.636565 0.000000 N -1.390744 -1.665430 0.000000 N 4.407517 1.636580 0.000000 H -2.343405 1.576710 0.000000 H -1.078347 2.516746 0.000000 H 5.173590 -1.711792 0.000000 H 3.857592 -2.571718 0.000000 H -0.848727 -2.550826 0.000000 H 3.919093 2.551247 0.000000 H -2.022207 -1.716755 0.821460 H -2.022207 -1.716755 -0.821460 H 5.046349 1.672921 0.814335 H 5.046349 1.672921 -0.814335 N -0.359642 0.006141 -2.081329 N -0.359642 0.006141 2.081329 N 3.396120 -0.051797 -2.023462 N 3.396120 -0.051797 2.023462 H -1.362391 0.162123 2.297673 H -1.362391 0.162123 -2.297673 H -0.086703 -0.841858 2.607801 H -0.086703 -0.841858 -2.607801 H 0.106947 0.815633 2.527627 H 0.106947 0.815633 -2.527627 H 4.413029 -0.209934 -2.141849 H 4.413029 -0.209934 2.141849 H 3.159221 0.792007 -2.575861 H 3.159221 0.792007 2.575861 H 2.948231 -0.875903 -2.460904 H 2.948231 -0.875903 2.460904 S=1/2 C(2h) (c) Mn 0.009063 -0.069790 0.000000 Mn 2.930937 0.069790 0.000000 O 1.574366 1.131139 0.000000 O 1.365634 -1.131139 0.000000 O -1.300280 1.582950 0.000000 O 4.240280 -1.582950 0.000000 N -1.418329 -1.645518 0.000000 N 4.358329 1.645518 0.000000 H -2.291223 1.622396 0.000000 H -1.005379 2.529133 0.000000 H 5.231223 -1.622396 0.000000 H 3.945379 -2.529133 0.000000 H -0.915149 -2.553002 0.000000 H 3.855149 2.553002 0.000000 H -2.052973 -1.681166 0.818698 H -2.052973 -1.681166 -0.818698 H 4.992973 1.681166 0.818698 H 4.992973 1.681166 -0.818698 N -0.387563 0.065230 -2.059174 N -0.387563 0.065230 2.059174 N 3.327563 -0.065230 -2.059174 N 3.327563 -0.065230 2.059174 H -1.397917 0.226037 2.224596 H -1.397917 0.226037 -2.224596 H -0.132886 -0.764989 2.623028 H -0.132886 -0.764989 -2.623028 H 0.070612 0.894204 2.476217 H 0.070612 0.894204 -2.476217 H 4.337917 -0.226037 -2.224596 H 4.337917 -0.226037 2.224596 H 3.072886 0.764989 -2.623028 H 3.072886 0.764989 2.623028 H 2.869388 -0.894204 -2.476217 H 2.869388 -0.894204 2.476217 S=1/2 C(2h) (c, d) O 1.010025 0.014245 0.000000 O -1.010025 -0.014245 0.000000 Mn 0.149693 -1.599361 0.000000 Mn -0.149693 1.599361 0.000000 O -1.275161 -3.057464 0.000000 O 1.275161 3.057464 0.000000 H -1.177407 -4.045383 0.000000 H 1.177407 4.045383 0.000000 H -2.252522 -2.885524 0.000000 H 2.252522 2.885524 0.000000 N 1.885120 -2.790406 0.000000 N -1.885120 2.790406 0.000000 H 2.729209 -2.186182 0.000000 H -2.729209 2.186182 0.000000 H 1.982499 -3.413516 0.823369 H 1.982499 -3.413516 -0.823369 H -1.982499 3.413516 0.823369 H -1.982499 3.413516 -0.823369 N 0.151117 -1.896757 -2.086518 N 0.151117 -1.896757 2.086518 N -0.151117 1.896757 -2.086518 N -0.151117 1.896757 2.086518 H 0.087164 -2.902939 -2.328167 H 0.087164 -2.902939 2.328167 H -0.087164 2.902939 -2.328167 H -0.087164 2.902939 2.328167 H -0.690725 -1.486652 -2.524860 H -0.690725 -1.486652 2.524860 H 0.690725 1.486652 -2.524860 H 0.690725 1.486652 2.524860 H 0.974310 -1.535729 -2.597539 H 0.974310 -1.535729 2.597539 H -0.974310 1.535729 -2.597539 H -0.974310 1.535729 2.597539 S=3/2 C(s) Mn -0.041652 -0.011160 0.000000 Mn 2.890256 0.033335 0.000000 O 1.581726 1.139887 0.000000 O 1.457071 -1.096567 0.000000 O -1.329130 1.578673 0.000000 O 4.144258 -1.668093 0.000000 N -1.389470 -1.661318 0.000000 N 4.373470 1.663317 0.000000 H -2.322739 1.591031 0.000000 H -1.053475 2.532852 0.000000 H 5.131849 -1.765046 0.000000 H 3.793426 -2.594841 0.000000 H -0.843604 -2.543936 0.000000 H 3.859033 2.563196 0.000000 H -2.022045 -1.722622 0.819314 H -2.022045 -1.722622 -0.819314 H 5.012947 1.721576 0.811950 H 5.012947 1.721576 -0.811950 N -0.365152 -0.010209 -2.080173 N -0.365152 -0.010209 2.080173 N 3.432038 0.002728 -1.999435 N 3.432038 0.002728 1.999435 H -1.371072 0.123295 2.296834 H -1.371072 0.123295 -2.296834 H -0.078946 -0.866312 2.586649 H -0.078946 -0.866312 -2.586649 H 0.091099 0.796876 2.541390 H 0.091099 0.796876 -2.541390 H 4.449236 -0.157253 -2.115214 H 4.449236 -0.157253 2.115214 H 3.203642 0.866266 -2.523897 H 3.203642 0.866266 2.523897 H 2.986928 -0.802000 -2.475606 H 2.986928 -0.802000 2.475606 S=3/2 C(2h) (f) Mn 0.033080 0.005397 0.000000 Mn 2.892125 -0.005397 0.000000 O 1.641023 1.139152 0.000000 O 1.284182 -1.139152 0.000000 O -1.200054 1.706359 0.000000 O 4.125259 -1.706359 0.000000 N -1.500980 -1.475989 0.000000 N 4.426185 1.475989 0.000000 H -2.188754 1.791215 0.000000 H -0.864558 2.639563 0.000000 H 5.113959 -1.791215 0.000000 H 3.789763 -2.639563 0.000000 H -1.046066 -2.408291 0.000000 H 3.971271 2.408291 0.000000 H -2.137957 -1.480859 0.817310 H -2.137957 -1.480859 -0.817310 H 5.063162 1.480859 0.817310 H 5.063162 1.480859 -0.817310 N -0.382018 0.108614 -2.060135 N -0.382018 0.108614 2.060135 N 3.307223 -0.108614 -2.060135 N 3.307223 -0.108614 2.060135 H -1.380812 0.335872 2.218113 H -1.380812 0.335872 -2.218113 H -0.197475 -0.757398 2.596636 H -0.197475 -0.757398 -2.596636 H 0.122210 0.886807 2.519206 H 0.122210 0.886807 -2.519206 H 4.306017 -0.335872 -2.218113 H 4.306017 -0.335872 2.218113 H 3.122680 0.757398 -2.596636 H 3.122680 0.757398 2.596636 H 2.802995 -0.886807 -2.519206 H 2.802995 -0.886807 2.519206 S=1/2 C(2h) Mn -1.435599 -0.006741 0.000000 Mn 1.435599 0.006741 0.000000 O 0.201097 1.140208 0.000000 O -0.201097 -1.140208 0.000000 O -2.624082 1.731625 0.000000 O 2.624082 -1.731625 0.000000 N -2.981831 -1.479475 0.000000 N 2.981831 1.479475 0.000000 H -3.609973 1.843262 0.000000 H -2.265313 2.655700 0.000000 H 3.609973 -1.843262 0.000000 H 2.265313 -2.655700 0.000000 H -2.533473 -2.415046 0.000000 H 2.533473 2.415046 0.000000 H -3.618288 -1.479040 0.817358 H -3.618288 -1.479040 -0.817358 H 3.618288 1.479040 0.817358 H 3.618288 1.479040 -0.817358 N -1.888340 0.094330 -2.045150 N -1.888340 0.094330 2.045150 N 1.888340 -0.094330 -2.045150 N 1.888340 -0.094330 2.045150 H -2.884983 0.336234 2.192068 H -2.884983 0.336234 -2.192068 H -1.720209 -0.775760 2.581048 H -1.720209 -0.775760 -2.581048 H -1.376921 0.863931 2.511683 H -1.376921 0.863931 -2.511683 H 2.884983 -0.336234 -2.192068 H 2.884983 -0.336234 2.192068 H 1.720209 0.775760 -2.581048 H 1.720209 0.775760 2.581048 H 1.376921 -0.863931 -2.511683 H 1.376921 -0.863931 2.511683