172
I
Si -4.45184 1.03190 -1.67121
Si -4.45163 -1.03146 1.67150
Si 4.45180 1.03159 1.67122
Si 4.45149 -1.03176 -1.67146
Mg -1.67056 0.00005 -0.00001
Mg 1.67047 0.00003 -0.00000
Na 0.00006 3.57971 -0.00018
Na -0.00005 -3.58080 -0.00021
N -2.87354 1.46130 -0.96293
N -2.87352 -1.46113 0.96294
N 2.87338 -1.46138 -0.96285
N 2.87361 1.46121 0.96280
C -2.38599 2.75195 -1.23361
C 2.38620 2.75191 1.23356
C -1.49473 -3.00862 2.35218
C -2.74038 3.89500 -0.41100
C -2.38612 -2.75182 1.23371
C -1.49480 3.00877 -2.35223
C 2.38596 -2.75204 -1.23364
C 1.49501 3.00877 2.35216
C 2.74074 3.89497 0.41102
C 2.74058 -3.89514 -0.41119
C -0.99752 4.30977 -2.58654
H -0.34223 4.47888 -3.44896
C -1.14036 1.90911 -3.35358
H -1.47784 0.96016 -2.90055
C 5.83195 -0.66617 -0.38945
H 5.85852 -1.52031 0.31493
H 6.77321 -0.75224 -0.97342
C -2.74090 -3.89495 0.41137
C -2.21246 5.17458 -0.69148
H -2.51012 6.01981 -0.05906
C -0.99762 -4.30967 2.58661
H -0.34218 -4.47873 3.44893
C 5.83207 0.66584 0.38905
H 5.85872 1.52000 -0.31530
H 6.77340 0.75176 0.97296
C -5.83209 0.66640 -0.38892
H -5.85854 1.52051 0.31550
H -6.77346 0.75248 -0.97272
C 1.14047 1.90913 3.35349
H 1.47796 0.96017 2.90051
C 1.49473 -3.00886 -2.35223
C -5.83206 -0.66567 0.38949
H -5.85874 -1.51976 -0.31495
H -6.77331 -0.75170 0.97349
C 0.99781 4.30980 2.58650
H 0.34250 4.47892 3.44889
C -1.33890 5.39826 -1.76752
H -0.94971 6.40013 -1.97579
C 2.21290 -5.17477 -0.69184
H 2.51082 -6.02006 -0.05961
C 3.72430 3.76481 -0.75086
H 3.98977 2.69557 -0.80357
C -2.21314 -5.17458 0.69198
H -2.51112 -6.01987 0.05978
C 1.33932 -5.39846 -1.76787
H 0.95040 -6.40041 -1.97631
C 2.21293 5.17457 0.69154
H 2.51070 6.01980 0.05916
C -3.72460 -3.76491 -0.75040
H -3.99020 -2.69571 -0.80309
C -1.13984 -1.90888 3.35328
H -1.47749 -0.95996 2.90033
C 3.72408 -3.76502 0.75074
H 3.98943 -2.69575 0.80359
C 0.99766 -4.30992 -2.58669
H 0.34235 -4.47902 -3.44910
C 1.33932 5.39828 1.76753
H 0.95025 6.40019 1.97584
C 4.26324 0.48766 -2.81657
H 3.70870 0.21706 -3.73127
H 5.24900 0.88291 -3.12151
H 3.71380 1.30452 -2.32096
C -1.33939 -5.39824 1.76787
H -0.95040 -6.40017 1.97626
C -4.26396 -0.48761 -2.81625
H -3.70910 -0.21719 -3.73081
H -5.24981 -0.88245 -3.12145
H -3.71496 -1.30471 -2.32053
C -5.17458 2.45537 -2.73884
H -5.86558 3.08610 -2.15432
H -5.75547 2.02896 -3.57588
H -4.40360 3.11699 -3.16460
C 4.26368 -0.48772 2.81649
H 3.70889 -0.21702 3.73101
H 5.24946 -0.88268 3.12175
H 3.71452 -1.30482 2.32096
C -3.72394 3.76491 0.75087
H -3.98928 2.69565 0.80372
C 5.17472 2.45508 2.73868
H 5.86546 3.08592 2.15395
H 5.75594 2.02873 3.57551
H 4.40380 3.11659 3.16470
C -1.89971 2.10500 -4.68787
H -2.99064 2.12758 -4.54025
H -1.66715 1.28390 -5.38959
H -1.60674 3.05321 -5.17419
C 1.13995 -1.90914 -3.35340
H 1.47756 -0.96022 -2.90044
C -4.26332 0.48786 2.81673
H -3.70844 0.21722 3.73121
H -5.24905 0.88289 3.12206
H -3.71418 1.30490 2.32108
C 0.37175 1.80689 -3.62903
H 0.77893 2.73105 -4.07654
H 0.58378 0.98767 -4.33702
H 0.93477 1.59551 -2.70170
C 1.89970 2.10504 4.68785
H 2.99064 2.12764 4.54033
H 1.66710 1.28393 5.38955
H 1.60667 3.05324 5.17415
C 0.37240 -1.80671 3.62804
H 0.77970 -2.73082 4.07550
H 0.58480 -0.98738 4.33579
H 0.93500 -1.59550 2.70040
C -0.37167 1.80696 3.62883
H -0.77885 2.73114 4.07628
H -0.58378 0.98776 4.33682
H -0.93462 1.59556 2.70145
C -5.17449 -2.45484 2.73908
H -5.86351 -3.08713 2.15392
H -5.75752 -2.02834 3.57457
H -4.40341 -3.11497 3.16697
C -0.37227 -1.80698 -3.62829
H -0.77957 -2.73117 -4.07561
H -0.58460 -0.98778 -4.33621
H -0.93493 -1.59559 -2.70075
C 5.17425 -2.45512 -2.73913
H 5.86331 -3.08744 -2.15405
H 5.75724 -2.02859 -3.57464
H 4.40315 -3.11523 -3.16699
C 3.10209 -4.17901 2.10181
H 2.19766 -3.59212 2.33575
H 3.82034 -4.01923 2.92494
H 2.82277 -5.24852 2.10903
C 5.01744 4.57462 -0.50291
H 4.81099 5.65986 -0.46925
H 5.74414 4.39925 -1.31564
H 5.49466 4.29711 0.44989
C -5.01717 4.57452 0.50272
H -4.81082 5.65978 0.46879
H -5.74385 4.39928 1.31550
H -5.49436 4.29671 -0.45000
C 3.10231 4.17855 -2.10201
H 2.19798 3.59150 -2.33592
H 3.82062 4.01875 -2.92509
H 2.82284 5.24801 -2.10938
C -3.10209 4.17895 2.10199
H -2.19762 3.59214 2.33600
H -3.82040 4.01908 2.92505
H -2.82287 5.24848 2.10927
C -3.10264 -4.17856 -2.10159
H -2.19840 -3.59138 -2.33554
H -3.82101 -4.01887 -2.92463
H -2.82303 -5.24799 -2.10896
C -1.89853 -2.10463 4.68796
H -2.98954 -2.12708 4.54092
H -1.66553 -1.28352 5.38952
H -1.60542 -3.05284 5.17419
C 1.89874 -2.10494 -4.68803
H 2.98974 -2.12729 -4.54092
H 1.66571 -1.28389 -5.38965
H 1.60573 -3.05321 -5.17420
C 5.01733 -4.57467 0.50282
H 4.81097 -5.65993 0.46897
H 5.74390 -4.39937 1.31568
H 5.49468 -4.29697 -0.44985
C -5.01763 -4.57490 -0.50245
H -4.81105 -5.66013 -0.46885
H -5.74436 -4.39958 -1.31516
H -5.49490 -4.29750 0.45036

174
TS(I-II)
Si -4.67452 -0.55866  1.60309
Si -4.33679  1.61798 -1.66751
Si  4.35527 -1.49471 -1.70324
Si  4.74408  0.64482  1.58499
Mg  1.75685 -0.17019  0.05293
Na -0.40162 -3.46098  0.04585
Na  0.41401  3.45253  0.10139
N  -3.12941 -1.17001  0.95808
N  -2.72646  1.78447 -0.91776
N   3.14294  1.14823  0.97586
N   2.77166 -1.75520 -0.93060
C  -2.85649 -2.54157  1.12806
C   2.11649 -2.97362 -1.17516
C  -1.16026  3.16562 -2.29052
C  -3.20828 -3.52753  0.12037
C  -2.06283  3.00225 -1.16475
C  -2.20239 -3.04853  2.32047
C   2.77108  2.47569  1.27067
C   1.19998 -3.13515 -2.29190
C   2.31523 -4.13584 -0.32589
C   3.18819  3.59523  0.44504
C  -1.80202 -4.40060  2.39910
H  -1.28916 -4.74891  3.30363
C  -1.99833 -2.17271  3.55749
H  -2.52200 -1.22268  3.35556
C   5.99176  0.11636  0.22664
H   6.04605  0.92945 -0.52261
H   6.97590  0.13911  0.74162
C  -2.24771  4.15949 -0.30787
C  -2.80888 -4.87512  0.26133
H  -3.08952 -5.59455 -0.51674
C  -0.48161  4.38792 -2.49035
H   0.18289  4.48878 -3.35630
C   5.81284 -1.24538 -0.47843
H   5.77251 -2.06386  0.26645
H   6.71446 -1.46285 -1.08996
C  -5.94795 -0.04308  0.25994
H  -6.00185 -0.84922 -0.49561
H  -6.92957 -0.06973  0.77821
C   0.99035 -2.01762 -3.31400
H   1.42554 -1.10519 -2.86898
C   1.94060  2.79020  2.41938
C  -5.77488  1.32509 -0.43318
H  -5.72991  2.13408  0.32200
H  -6.68160  1.55071 -1.03453
C   0.54634 -4.36799 -2.50857
H  -0.11968 -4.46980 -3.37319
C  -2.08109 -5.32132  1.37631
H  -1.77180 -6.36789  1.46338
C   2.76004  4.90699  0.74517
H   3.09449  5.73195  0.10470
C   3.33155 -4.12312  0.81527
H   3.63930 -3.06825  0.93320
C  -1.54056  5.35700 -0.55327
H  -1.70768  6.21568  0.10824
C   1.93761  5.18669  1.84750
H   1.62609  6.21253  2.06922
C   1.63053 -5.34340 -0.58824
H   1.81732 -6.20901  0.05841
C  -3.23321  4.13757  0.85997
H  -3.72453  3.15092  0.82326
C  -0.98613  2.06691 -3.34033
H  -1.47598  1.16584 -2.93067
C   4.10662  3.40575 -0.76286
H   4.38696  2.33923 -0.77151
C   1.54570  4.12194  2.67409
H   0.93191  4.33328  3.55731
C   0.74403 -5.47508 -1.66807
H   0.23347 -6.42381 -1.86191
C   4.65878 -0.80212  2.83857
H   3.98263 -0.57804  3.68035
H   5.66887 -0.97379  3.25279
H   4.33321 -1.75166  2.38338
C  -0.65169  5.48577 -1.63210
H  -0.12094  6.42610 -1.81276
C  -4.37231  0.95193  2.73478
H  -3.92989  0.63915  3.69612
H  -5.31611  1.48272  2.95410
H  -3.68446  1.67416  2.26685
C  -5.56405 -1.87328  2.67657
H  -6.61719 -1.57776  2.82698
H  -5.10048 -1.95394  3.67308
H  -5.55832 -2.87897  2.22517
C   4.29242  0.03802 -2.84400
H   3.65288 -0.14916 -3.72306
H   5.30144  0.30342 -3.20832
H   3.88805  0.91572 -2.31355
C  -4.09758 -3.15894 -1.06511
H  -4.12525 -2.05628 -1.09163
C   4.88559 -2.99921 -2.78078
H   4.07548 -3.72936 -2.93766
H   5.73337 -3.53620 -2.32132
H   5.22516 -2.65368 -3.77314
C  -2.60765 -2.81906  4.82412
H  -3.64759 -3.14480  4.66132
H  -2.59806 -2.09886  5.66101
H  -2.02953 -3.70300  5.14863
C   1.54733  1.71578  3.43482
H   1.79373  0.74479  2.96902
C  -4.35327  0.20909 -2.96343
H  -3.81696  0.51639 -3.87723
H  -5.38748 -0.05255 -3.25129
H  -3.86822 -0.70625 -2.58778
C  -0.51606 -1.83910  3.80694
H   0.09825 -2.75569  3.87641
H  -0.38888 -1.28542  4.75370
H  -0.12033 -1.20950  2.99175
C   1.74444 -2.32133 -4.63120
H   2.82044 -2.47984 -4.46277
H   1.62787 -1.48606 -5.34489
H   1.34264 -3.23132 -5.11285
C   0.49040  1.73234 -3.62439
H   1.04897  2.60472 -4.00688
H   0.57072  0.94120 -4.38915
H   0.99890  1.36631 -2.71404
C  -0.49448 -1.75057 -3.62354
H  -0.98665 -2.62501 -4.08481
H  -0.59894 -0.91487 -4.33561
H  -1.05489 -1.47907 -2.71046
C  -4.86112  3.21771 -2.58601
H  -5.31359  3.94725 -1.89349
H  -5.62551  2.96938 -3.34366
H  -4.02717  3.72284 -3.09852
C   0.04607  1.72994  3.78166
H  -0.27365  2.69507  4.21283
H  -0.18536  0.95200  4.52768
H  -0.57286  1.52770  2.88831
C   5.61717  2.07363  2.51843
H   4.93932  2.64394  3.17359
H   6.08370  2.79149  1.82438
H   6.42346  1.65541  3.14645
C   3.37940  3.71847 -2.08848
H   2.48211  3.09123 -2.22045
H   4.04056  3.53219 -2.95307
H   3.06276  4.77685 -2.13099
C   4.59280 -4.93965  0.44584
H   4.34322 -6.00736  0.30823
H   5.34891 -4.87084  1.24788
H   5.04870 -4.57978 -0.48902
C  -5.54161 -3.66981 -0.84191
H  -5.56240 -4.77343 -0.78613
H  -6.19430 -3.36171 -1.67800
H  -5.97737 -3.27887  0.09104
C   2.76063 -4.63910  2.15467
H   1.84549 -4.10085  2.45599
H   3.50261 -4.51210  2.96226
H   2.51572 -5.71542  2.10562
C  -3.57612 -3.67444 -2.42164
H  -2.53772 -3.35853 -2.61119
H  -4.20051 -3.28421 -3.24406
H  -3.61007 -4.77741 -2.48313
C  -2.51982  4.27083  2.22296
H  -1.77833  3.46831  2.37912
H  -3.24532  4.21283  3.05328
H  -1.99313  5.23930  2.30696
C  -1.69256  2.44766 -4.66403
H  -2.76329  2.65701 -4.51459
H  -1.60444  1.62743 -5.39884
H  -1.23449  3.34813 -5.11205
C   2.38338  1.85059  4.73056
H   3.46435  1.79005  4.52844
H   2.12397  1.04776  5.44348
H   2.18809  2.81793  5.22784
C   5.39571  4.25303 -0.67226
H   5.17532  5.33426 -0.73206
H   6.07225  4.00913 -1.50999
H   5.94034  4.07743  0.26876
C  -4.32065  5.22795  0.73127
H  -3.89127  6.24252  0.81849
H  -5.07065  5.11749  1.53400
H  -4.84359  5.17064 -0.23663
Mg -1.73167  0.17402  0.04913
H   2.26728 -1.83469  1.92671
H   1.56971 -1.62233  2.11948

174
II
Si -4.52323 -1.16899  1.56604
Si -4.45678  0.95825 -1.77364
Si  4.49381 -0.86444 -1.64278
Si  4.43578  1.16063  1.70698
Mg  1.66829  0.06866 -0.01109
Na  0.16700 -3.51922  0.05856
Na -0.08147  3.56036  0.03562
N  -2.88052 -1.51624  0.96368
N  -2.91242  1.40760 -1.00871
N   2.83774  1.52830  1.00208
N   2.95006 -1.40030 -0.92692
C  -2.34827 -2.79114  1.22767
C   2.50264 -2.69787 -1.23368
C  -1.54839  3.01070 -2.35018
C  -2.57663 -3.91573  0.33620
C  -2.44425  2.71189 -1.24612
C  -1.54549 -3.05545  2.41052
C   2.30746  2.79909  1.30000
C   1.57708 -2.93984 -2.32827
C   2.92089 -3.86311 -0.46785
C   2.64467  3.97758  0.52047
C  -0.95978 -4.32560  2.60654
H  -0.36446 -4.50072  3.51055
C  -1.43275 -2.02940  3.54156
H  -1.82207 -1.07820  3.13855
C   5.82803  0.84324  0.42400
H   5.83325  1.69850 -0.27920
H   6.76472  0.95471  1.01086
C  -2.82678  3.82782 -0.39980
C  -1.98135 -5.17118  0.59206
H  -2.18434 -6.00310 -0.09294
C  -1.07194  4.32540 -2.54825
H  -0.41136  4.52662 -3.39974
C   5.87132 -0.48647 -0.35949
H   5.92283 -1.34174  0.34150
H   6.81547 -0.53818 -0.94213
C  -5.83481 -0.82777  0.20523
H  -5.78699 -1.66328 -0.52015
H  -6.80092 -0.96906  0.73542
C   1.19914 -1.82700 -3.30648
H   1.50074 -0.87734 -2.82986
C   1.38446  2.99731  2.40437
C  -5.85545  0.52394 -0.53646
H  -5.92479  1.35834  0.18837
H  -6.78371  0.59720 -1.14265
C   1.09181 -4.24158 -2.58193
H   0.41045 -4.39783 -3.42593
C  -1.15585 -5.38717  1.70748
H  -0.70446 -6.36763  1.89091
C   2.06586  5.23007  0.82159
H   2.34695  6.10098  0.21720
C   3.98976 -3.77074  0.62458
H   4.13003 -2.69476  0.83194
C  -2.31893  5.12288 -0.64379
H  -2.63822  5.94753  0.00507
C   1.16221  5.39599  1.88226
H   0.73422  6.37813  2.10761
C   2.39814 -5.14119 -0.76654
H   2.73834 -6.00151 -0.17837
C  -3.82541  3.65087  0.74275
H  -4.06173  2.57362  0.77111
C  -1.16681  1.94069 -3.37345
H  -1.49563  0.97717 -2.94573
C   3.64577  3.91984 -0.63316
H   4.01535  2.88176 -0.66606
C   0.84059  4.27486  2.66332
H   0.16206  4.39893  3.51503
C   1.47922 -5.34572 -1.80688
H   1.09343 -6.34671 -2.02534
C   4.36386 -0.35331  2.87355
H   3.69569 -0.16250  3.73045
H   5.37118 -0.57129  3.27212
H   4.00641 -1.26099  2.36230
C  -1.43944  5.38734 -1.70590
H  -1.06612  6.40065 -1.88624
C  -4.48682  0.33154  2.75029
H  -3.98810  0.06409  3.69766
H  -5.50935  0.67425  2.99111
H  -3.94147  1.18378  2.31323
C  -5.26100 -2.65196  2.55086
H  -6.17205 -3.03257  2.05743
H  -5.55575 -2.33139  3.56540
H  -4.56157 -3.49722  2.65503
C   4.20350  0.70752 -2.68901
H   3.62444  0.46659 -3.59671
H   5.16141  1.15817 -3.00629
H   3.64643  1.47225 -2.12428
C  -3.52612 -3.80066 -0.85530
H  -3.78084 -2.73017 -0.93647
C   5.24336 -2.18204 -2.83140
H   4.62779 -3.09234 -2.91360
H   6.25141 -2.48733 -2.50161
H   5.35270 -1.75851 -3.84512
C  -2.32480 -2.45506  4.73465
H  -3.36889 -2.61960  4.42943
H  -2.31404 -1.67803  5.51977
H  -1.95559 -3.39361  5.18659
C   1.03893  1.86249  3.36910
H   1.39420  0.93173  2.89057
C  -4.21307 -0.52869 -2.95173
H  -3.64446 -0.22726 -3.84791
H  -5.18578 -0.93163 -3.28718
H  -3.66069 -1.35051 -2.46718
C   0.00572 -1.79544  4.04408
H   0.51051 -2.73558  4.32968
H  -0.00136 -1.15454  4.94290
H   0.62368 -1.28670  3.28671
C   1.99124 -1.97669 -4.62813
H   3.07801 -1.99398 -4.45466
H   1.76497 -1.13969 -5.31294
H   1.71908 -2.91510 -5.14456
C   0.34956  1.86577 -3.63309
H   0.75088  2.80830 -4.04619
H   0.58045  1.07143 -4.36352
H   0.90224  1.63195 -2.70505
C  -0.30784 -1.75932 -3.61314
H  -0.67912 -2.67940 -4.09838
H  -0.52467 -0.92590 -4.30245
H  -0.89832 -1.59007 -2.69454
C  -5.19189  2.39305 -2.81825
H  -5.92396  2.97666 -2.23453
H  -5.72967  1.97848 -3.68934
H  -4.43220  3.09706 -3.19330
C  -0.47353  1.73323  3.63071
H  -0.89628  2.64074  4.09700
H  -0.67836  0.89530  4.31658
H  -1.02649  1.53695  2.69407
C   5.09524  2.62158  2.75967
H   4.30924  3.13113  3.33943
H   5.58768  3.38354  2.13302
H   5.85180  2.24531  3.47080
C   2.98129  4.23878 -1.99042
H   2.14424  3.55441 -2.20941
H   3.70882  4.14190 -2.81526
H   2.58875  5.27209 -2.01137
C   5.34232 -4.33390  0.12417
H   5.25559 -5.41156 -0.10450
H   6.12043 -4.21516  0.89891
H   5.68592 -3.82492 -0.78833
C  -4.83303 -4.58904 -0.60384
H  -4.63098 -5.67252 -0.52024
H  -5.53894 -4.44325 -1.44061
H  -5.33022 -4.26925  0.32468
C   3.60537 -4.48635  1.93939
H   2.63227 -4.15013  2.33447
H   4.36657 -4.28882  2.71386
H   3.55522 -5.58228  1.80833
C  -2.89471 -4.25700 -2.18682
H  -1.96329 -3.71112 -2.41017
H  -3.59282 -4.07931 -3.02340
H  -2.65984 -5.33703 -2.17986
C  -3.24131  4.05875  2.11221
H  -2.32425  3.49488  2.35310
H  -3.97018  3.86345  2.91825
H  -2.99418  5.13571  2.14404
C  -1.91169  2.15749 -4.71273
H  -3.00457  2.16196 -4.57955
H  -1.65854  1.35604 -5.42991
H  -1.62535  3.12045 -5.17337
C   1.78668  2.02900  4.71379
H   2.87831  2.06815  4.57452
H   1.55909  1.18539  5.38954
H   1.47927  2.96021  5.22339
C   4.85291  4.86019 -0.41589
H   4.54683  5.92197 -0.42856
H   5.59581  4.72173 -1.22093
H   5.35288  4.67047  0.54695
C  -5.13592  4.42823  0.48226
H  -4.95843  5.51904  0.46769
H  -5.87240  4.22104  1.27856
H  -5.58734  4.15167 -0.48331
Mg -1.69680 -0.02211 -0.00925
H   2.13084 -2.05404  1.28138
H   1.63957 -2.08404  1.85657

174
TS(II-III)
Si -4.55067 -1.10828  1.54632
Si -4.42818  1.01948 -1.79659
Si  4.48735 -0.92261 -1.66481
Si  4.44368  1.07133  1.71694
Mg  1.67465  0.04481 -0.02023
Na  0.08592 -3.54952  0.01606
Na -0.03194  3.54651  0.04423
N  -2.90006 -1.47137  0.97445
N  -2.88333  1.44555 -1.02042
N   2.85704  1.47711  1.01032
N   2.92917 -1.42056 -0.95994
C  -2.38280 -2.75078  1.24633
C   2.45591 -2.71050 -1.24915
C  -1.48989  3.03359 -2.35005
C  -2.63542 -3.88078  0.36827
C  -2.39545  2.74368 -1.25160
C  -1.56973 -3.01319  2.42440
C   2.34528  2.75510  1.30662
C   1.53575 -2.95026 -2.34905
C   2.84334 -3.87300 -0.46345
C   2.69781  3.92604  0.52348
C  -1.00669 -4.29159  2.63012
H  -0.40294 -4.46691  3.52782
C  -1.43238 -1.97034  3.53804
H  -1.69905 -0.99718  3.08877
C   5.83458  0.74400  0.43511
H   5.85616  1.61171 -0.25261
H   6.77010  0.83147  1.02814
C  -2.76619  3.86159 -0.40289
C  -2.06352 -5.14487  0.63662
H  -2.28797 -5.98160 -0.03595
C  -0.99594  4.34277 -2.54204
H  -0.32869  4.53805 -3.38967
C   5.86288 -0.57190 -0.37132
H   5.90373 -1.43916  0.31568
H   6.80824 -0.62487 -0.95215
C  -5.84147 -0.74562  0.17052
H  -5.79971 -1.58067 -0.55585
H  -6.81304 -0.87618  0.69363
C   1.18060 -1.83895 -3.33693
H   1.49761 -0.89200 -2.86501
C   1.42789  2.96790  2.41260
C  -5.84101  0.60717 -0.56883
H  -5.90274  1.44151  0.15668
H  -6.76488  0.69346 -1.17995
C   1.03896 -4.24856 -2.59847
H   0.36581 -4.40363 -3.44938
C  -1.23307 -5.36138  1.74764
H  -0.79911 -6.34784  1.94088
C   2.13804  5.18761  0.82293
H   2.43159  6.05336  0.21703
C   3.89308 -3.77680  0.64584
H   4.05044 -2.69784  0.82563
C  -2.24060  5.15070 -0.64045
H  -2.55164  5.97730  0.00994
C   1.23821  5.36810  1.88456
H   0.82431  6.35661  2.10840
C   2.31137 -5.14830 -0.75816
H   2.63375 -6.00716 -0.15772
C  -3.77108  3.69271  0.73512
H  -4.01903  2.61797  0.75897
C  -1.11447  1.96080 -3.37264
H  -1.45285  0.99999 -2.94626
C   3.70504  3.84986 -0.62304
H   4.02556  2.79630 -0.67719
C   0.90220  4.25350  2.66926
H   0.22700  4.38937  3.52179
C   1.40567 -5.35156 -1.81089
H   1.01411 -6.35050 -2.02859
C   4.32055 -0.45369  2.86519
H   3.69070 -0.23260  3.74370
H   5.32311 -0.73996  3.23136
H   3.89169 -1.33096  2.35533
C  -1.35363  5.40691 -1.69827
H  -0.96626  6.41574 -1.87392
C  -4.51545  0.38905  2.73403
H  -4.02517  0.11965  3.68492
H  -5.53764  0.73888  2.96579
H  -3.96100  1.23707  2.30020
C  -5.33085 -2.58798  2.50436
H  -6.22066 -2.96615  1.97184
H  -5.67021 -2.26486  3.50413
H  -4.64013 -3.43553  2.64121
C   4.24435  0.64806 -2.72571
H   3.67214  0.41132 -3.63893
H   5.21533  1.07607 -3.03435
H   3.69510  1.42971 -2.17651
C  -3.57559 -3.76115 -0.83084
H  -3.83379 -2.69125 -0.90811
C   5.21886 -2.26924 -2.83197
H   4.58115 -3.16454 -2.91155
H   6.21458 -2.59672 -2.48624
H   5.35117 -1.86052 -3.84901
C  -2.44668 -2.27529  4.66940
H  -3.47851 -2.33716  4.29522
H  -2.40793 -1.48870  5.44422
H  -2.20797 -3.23890  5.15524
C   1.07375  1.83975  3.38199
H   1.41045  0.90256  2.90265
C  -4.19827 -0.47712 -2.96501
H  -3.60585 -0.19413 -3.85165
H  -5.17394 -0.85871 -3.31646
H  -3.67501 -1.30928 -2.46564
C  -0.02539 -1.86382  4.15974
H   0.32284 -2.82463  4.57890
H  -0.03863 -1.14477  4.99697
H   0.73072 -1.51311  3.44058
C   1.97454 -2.01064 -4.65471
H   3.06025 -2.04578 -4.47675
H   1.76558 -1.17386 -5.34526
H   1.68816 -2.94713 -5.16697
C   0.40207  1.87303 -3.62776
H   0.81174  2.81039 -4.04454
H   0.62853  1.07335 -4.35368
H   0.95104  1.63969 -2.69741
C  -0.32446 -1.74801 -3.64729
H  -0.71097 -2.66596 -4.12485
H  -0.52575 -0.91688 -4.34427
H  -0.91300 -1.56029 -2.73100
C  -5.13278  2.46465 -2.84840
H  -5.87430  3.04754 -2.27581
H  -5.65373  2.06012 -3.73428
H  -4.36144  3.16763 -3.20081
C  -0.43768  1.73294  3.65881
H  -0.84299  2.64674  4.12849
H  -0.64664  0.89857  4.34800
H  -1.00320  1.54365  2.72832
C   5.13223  2.50332  2.79563
H   4.34492  3.13169  3.24131
H   5.79317  3.16576  2.21170
H   5.73859  2.08493  3.61838
C   3.07754  4.23536 -1.98025
H   2.20982  3.60040 -2.22748
H   3.81235  4.12055 -2.79624
H   2.73883  5.28763 -1.98344
C   5.24279 -4.37920  0.18586
H   5.13999 -5.46190 -0.01031
H   6.01110 -4.24999  0.96861
H   5.60910 -3.90540 -0.73696
C  -4.88107 -4.55910 -0.60552
H  -4.67596 -5.64293 -0.53489
H  -5.57763 -4.40505 -1.44857
H  -5.39053 -4.25447  0.32127
C   3.46772 -4.44936  1.97123
H   2.50197 -4.07217  2.34831
H   4.22533 -4.26085  2.75141
H   3.38022 -5.54540  1.86266
C  -2.92289 -4.20200 -2.15781
H  -1.99740 -3.64098 -2.36971
H  -3.61327 -4.03053 -3.00210
H  -2.67180 -5.27839 -2.15210
C  -3.18811  4.08999  2.10816
H  -2.27919  3.51393  2.35184
H  -3.92291  3.90173  2.91048
H  -2.92748  5.16363  2.14398
C  -1.85275  2.18438 -4.71448
H  -2.94604  2.19710 -4.58568
H  -1.60285  1.38175 -5.43150
H  -1.55717  3.14556 -5.17300
C   1.83774  1.99969  4.71853
H   2.92805  2.03078  4.56731
H   1.61026  1.15824  5.39701
H   1.54350  2.93368  5.23088
C   4.95213  4.72424 -0.35957
H   4.69387  5.79859 -0.33832
H   5.69954  4.57908 -1.15933
H   5.42699  4.47744  0.60284
C  -5.07219  4.48421  0.47027
H  -4.88320  5.57313  0.45773
H  -5.81434  4.28373  1.26302
H  -5.52209  4.21335 -0.49771
Mg -1.69537  0.00157 -0.00847
H   1.98852 -2.14850  1.35259
H   1.33350 -1.91561  1.65349

174
III
Si  4.55735  0.99226  1.55275
Si  4.38868 -1.12992 -1.78903
Si -4.45546  1.02418 -1.69999
Si -4.47649 -0.95271  1.69700
Mg -1.68625 -0.02411 -0.04391
Na  0.03217  3.60552  0.00345
Na -0.06103 -3.53862  0.06350
N   2.91191  1.40823  0.99908
N   2.83454 -1.51504 -1.00889
N  -2.90164 -1.41182  0.99920
N  -2.88110  1.46682 -0.99757
C   2.44685  2.71217  1.25576
C  -2.37060  2.74611 -1.26250
C   1.39774 -3.06303 -2.34185
C   2.75843  3.82494  0.37446
C   2.31228 -2.79982 -1.24414
C   1.62888  3.01780  2.42123
C  -2.41855 -2.69540  1.31650
C  -1.44366  2.97804 -2.35812
C  -2.72895  3.90655 -0.46105
C  -2.79001 -3.86788  0.54487
C   1.12908  4.32345  2.61766
H   0.51693  4.52836  3.50261
C   1.38946  1.97333  3.51459
H   1.46234  0.98500  3.02570
C  -5.85119 -0.59217  0.40649
H  -5.89190 -1.46335 -0.27614
H  -6.79120 -0.65259  0.99582
C   2.65596 -3.93037 -0.40083
C   2.24872  5.11742  0.63436
H   2.51957  5.93898 -0.03986
C   0.86710 -4.35757 -2.53506
H   0.19317 -4.53260 -3.38171
C  -5.84347  0.71899 -0.40809
H  -5.86417  1.59106  0.27344
H  -6.78566  0.79228 -0.99194
C   5.83868  0.61364  0.17068
H   5.81273  1.44772 -0.55703
H   6.81311  0.72613  0.69266
C  -1.10923  1.86760 -3.35364
H  -1.45401  0.92558 -2.89167
C  -1.51170 -2.91189  2.43036
C   5.81150 -0.74049 -0.56581
H   5.85994 -1.57416  0.16153
H   6.73179 -0.84544 -1.17946
C  -0.92423  4.26954 -2.59781
H  -0.24977  4.41958 -3.44871
C   1.42148  5.37904  1.73715
H   1.03604  6.38670  1.92404
C  -2.25441 -5.13593  0.86042
H  -2.56069 -6.00308  0.26283
C  -3.77070  3.81240  0.65409
H  -3.94454  2.73376  0.81585
C   2.09339 -5.20373 -0.63882
H   2.38349 -6.03987  0.00904
C  -1.36169 -5.32023  1.92759
H  -0.96576 -6.31332  2.16334
C  -2.17822  5.17585 -0.74730
H  -2.48484  6.03495 -0.13877
C   3.66894 -3.79383  0.73403
H   3.96536 -2.73155  0.74470
C   1.05253 -1.98011 -3.36425
H   1.41367 -1.02839 -2.93615
C  -3.79044 -3.78318 -0.60719
H  -4.09390 -2.72481 -0.66942
C  -1.00952 -4.20364  2.70247
H  -0.34009 -4.34237  3.55915
C  -1.27283  5.37321 -1.80231
H  -0.86799  6.36791 -2.01524
C  -4.29622  0.57276  2.83721
H  -3.73295  0.31149  3.74921
H  -5.28722  0.95032  3.14752
H  -3.76511  1.40082  2.34084
C   1.19616 -5.43287 -1.69400
H   0.77952 -6.42990 -1.87007
C   4.48680 -0.53592  2.69868
H   4.01224 -0.28886  3.66273
H   5.50029 -0.92428  2.90611
H   3.90433 -1.35068  2.23912
C   5.38328  2.43285  2.53373
H   6.26575  2.81151  1.98955
H   5.74312  2.07517  3.51448
H   4.71113  3.28683  2.71445
C  -4.26616 -0.55757 -2.75541
H  -3.66981 -0.34899 -3.66006
H  -5.25034 -0.94304 -3.07792
H  -3.76087 -1.36168 -2.19599
C   3.69019  3.65567 -0.82508
H   3.89864  2.57475 -0.89756
C  -5.13795  2.39767 -2.86536
H  -4.48153  3.28140 -2.91927
H  -6.13388  2.74000 -2.53473
H  -5.25752  2.00612 -3.89065
C   2.50282  2.05742  4.58869
H   3.50643  1.93802  4.15951
H   2.35963  1.27308  5.35368
H   2.46964  3.03699  5.09929
C  -1.14467 -1.77963  3.39071
H  -1.46687 -0.84160  2.90379
C   4.19637  0.36348 -2.96873
H   3.59479  0.09078 -3.85231
H   5.18168  0.71525 -3.32444
H   3.69728  1.21378 -2.47514
C   0.02974  2.08509  4.23599
H  -0.03642  3.00388  4.84647
H  -0.09055  1.23980  4.93532
H  -0.82869  2.07282  3.54885
C  -1.88902  2.06926 -4.67546
H  -2.97470  2.12973 -4.50406
H  -1.69616  1.23288 -5.37118
H  -1.57635  3.00224 -5.17871
C  -0.46016 -1.85356 -3.62554
H  -0.89151 -2.77863 -4.04787
H  -0.66293 -1.04558 -4.34923
H  -1.00773 -1.61050 -2.69680
C   0.39550  1.74184 -3.65243
H   0.80904  2.65441 -4.11754
H   0.58228  0.91241 -4.35559
H   0.97100  1.53093 -2.73287
C   5.05968 -2.59949 -2.82810
H   5.77624 -3.20222 -2.24435
H   5.60300 -2.21467 -3.70928
H   4.27122 -3.27999 -3.18659
C   0.36714 -1.68960  3.67211
H   0.75845 -2.60183  4.15668
H   0.58412 -0.84774  4.35062
H   0.93936 -1.52165  2.74145
C  -5.21540 -2.35594  2.77883
H  -4.44948 -2.99028  3.25258
H  -5.87312 -3.01587  2.18853
H  -5.83398 -1.91482  3.58038
C  -3.16231 -4.18624 -1.95903
H  -2.28504 -3.56464 -2.20685
H  -3.89193 -4.06721 -2.77909
H  -2.83763 -5.24292 -1.95348
C  -5.11159  4.44966  0.21658
H  -4.99012  5.53401  0.04081
H  -5.87743  4.31948  1.00164
H  -5.49301  4.00129 -0.71304
C   5.03095  4.39494 -0.60834
H   4.87525  5.48752 -0.54739
H   5.71911  4.20190 -1.45025
H   5.52673  4.07630  0.32113
C  -3.32006  4.45282  1.98669
H  -2.35896  4.04877  2.35115
H  -4.07387  4.26749  2.77120
H  -3.20628  5.54824  1.89646
C   3.05413  4.11862 -2.15296
H   2.10193  3.60122 -2.35835
H   3.73199  3.90840 -2.99865
H   2.85511  5.20582 -2.15390
C   3.06697 -4.14564  2.11144
H   2.18861 -3.52094  2.34857
H   3.81001 -3.98647  2.91241
H   2.75133 -5.20406  2.15764
C   1.78913 -2.22253 -4.70389
H   2.88124 -2.26605 -4.57190
H   1.56395 -1.41270 -5.42103
H   1.46827 -3.17472 -5.16416
C  -1.91372 -1.91940  4.72677
H  -3.00398 -1.93905  4.57326
H  -1.67819 -1.07509  5.39902
H  -1.63173 -2.85240  5.24771
C  -5.05220 -4.63643 -0.34450
H  -4.81129 -5.71468 -0.31711
H  -5.79413 -4.48330 -1.14785
H  -5.52675 -4.37750  0.61494
C   4.93295 -4.64657  0.48048
H   4.69752 -5.72644  0.48685
H   5.68483 -4.46536  1.26865
H   5.39212 -4.41176 -0.49271
Mg  1.68312 -0.04029  0.00450
H  -1.71415  2.23918  1.50513
H  -1.09079  1.80384  1.45091


