sc1c07947 Si 001

SUPPLEMENTAL INFORMATION
Activation of Cellulose with Alkaline Earth Metals

Gregory G. Facas1, Vineet Maliekkal1, Matthew Neurock1*, Paul J. Dauenhauer1*
1
University of Minnesota, Department of Chemical Engineering and Materials Science, 421 Washington Ave. SE,
Minneapolis, MN, 55455.
*Corresponding Author: mneurock@umn.edu & hauer@umn.edu
TABLE OF CONTENTS
Supplemental Note 1. Tabulated α-Cyclodextrin Conversion Data ………………………..Page S2
Supplemental Note 2. Additional transition state for dual Mg catalyzed mechanism……..Page S8
Supplemental Note 3. Coordinates for DFT structures……………………………………….Page S9
Facas et al. Supplementary Information Page S1

Supplemental Note 2. Tabulated α-Cyclodextrin conversion Data
The following tables contain the time resolved conversion data for catalyzed α-cyclodextrin
activation presented in the main paper. Tables S1-A to S1-L show the progression of α-cyclodextrin
conversion with different pulse lengths (20-2000 ms) for a range of temperatures (370-430 °C) and a range
of Mg(NO3)2 concentrations (0.1-0.5 mmol Ca(NO3)2/g α-CD). The error columns represent a 95%
confidence interval based on triplicate of experiments for each experimental condition.
Table S1-A. Conversion of cyclodextrin with Mg2+ catalyst at 370 ⁰C

Temperature [°C] 370
Magnesium Concentration
Pure CD 0.1 0.2
[mmol Mg2+/g-CD]
Conversion Conversion
Pulse Length [ms] Error [%] Error [%] Conversion [%] Error [%]
[%] [%]
20 1.16 1.2 1.72 0.8 0.91 1.2
50 1.92 1.8 2.68 1.0 2.79 0.9
75 2.37 0.1 3.29 1.6 4.37 2.8
100 4.32 2.0 4.40 1.3 5.91 2.1
150 7.25 2.7 8.90 2.1 9.03 2.8
200 8.16 0.8 12.91 1.4 12.64 1.3
500 17.39 4.9 24.58 3.2 24.09 3.7
1000 31.19 2.3 36.77 3.8 45.81 3.8
2000 50.83 3.0 53.55 4.3 63.06 2.8
Table S1-B. Conversion of cyclodextrin with Mg2+ catalyst at 370 ⁰C

0.3 0.4 0.5
[mmol Mg2+/g-CD]
[%] [%]
20 1.04 1.2 1.91 2.2 2.49 1.8
50 3.84 1.1 5.81 2.3 5.65 1.7
75 5.12 0.9 8.86 1.7 10.86 2.5
100 7.26 1.5 12.89 2.2 13.24 1.9
150 12.26 2.0 16.37 2.8 19.29 2.5
200 23.27 4.0 24.37 2.7 28.00 3.0
500 32.92 4.4 49.08 1.7 54.44 2.1
1000 49.50 7.9 63.00 2.5 77.68 2.5
2000 71.86 6.6 83.38 2.7 93.9 2.4

Table S1-C. Conversion of cyclodextrin with Mg2+ catalyst at 385 ⁰C
Pure CD 0.1 0.2
[mmol Mg2+/g-CD]
[%] [%]
20 1.38 1.91 1.58 0.8 1.46 0.9
50 4.08 2.19 2.11 1.0 3.73 0.5
75 3.81 3.56 5.05 1.6 6.79 1.1
100 4.22 3.31 5.71 1.3 10.81 2.0
150 6.44 3.56 8.39 2.1 13.96 2.5
200 10.12 2.73 11.63 1.4 18.56 1.9
500 20.23 5.97 23.59 3.2 37.91 1.2
1000 36.35 10.11 46.61 3.8 58.03 3.6
2000 55.41 7.20 63.00 4.3 85.07 2.2
Table S1-D. Conversion of cyclodextrin with Mg2+ catalyst at 385 ⁰C

0.3 0.4 0.5
[mmol Mg2+/g-CD]
[%] [%]
20 2.79 1.7 1.86 0.5 6.06 1.8
50 7.37 1.1 8.81 3.4 13.50 1.7
75 12.72 3.3 16.49 1.1 22.91 2.5
100 16.45 1.3 21.56 1.0 30.19 1.9
150 21.19 0.9 28.54 1.4 39.22 2.5
200 25.69 1.5 37.31 3.5 51.57 3.0
500 52.21 4.4 65.44 4.9 76.08 2.1
1000 77.01 1.63 88.80 4.2 89.00 2.5
2000 90.19 5.6 93.90 3.3 88.39 2.4

Table S1-E. Conversion of cyclodextrin with Mg2+ catalyst at 400 ⁰C
Pure CD 0.1 0.2
[mmol Mg2+/g-CD]
[%] [%]
20 1.42 1.8 1.42 0.8 1.39 0.6
50 3.08 4.4 4.46 0.7 3.91 0.8
75 7.72 4.0 6.34 0.7 9.81 2.1
100 7.57 5.8 9.35 1.9 11.77 2.1
150 8.85 4.9 12.68 2.4 17.36 1.1
200 14.75 5.9 14.93 1.3 22.21 4.13
500 21.97 2.0 31.32 1.2 52.84 3.2
1000 39.50 6.2 47.74 1.6 69.74 4.25
2000 61.50 12.0 78.62 4.0 92.52 1.0
Table S1-F. Conversion of cyclodextrin with Mg2+ catalyst at 400 ⁰C

0.3 0.4 0.5
[mmol Mg2+/g-CD]
[%] [%]
20 5.34 3.9 6.65 2.4 15.20 3.3
50 12.52 5.4 12.61 1.7 25.96 1.3
75 15.37 3.8 13.14 2.7 36.88 4.2
100 21.55 2.8 20.88 3.3 44.24 1.3
150 27.08 3.3 28.55 1.6 53.46 3.5
200 36.57 5.9 42.22 6.8 60.36 2.1
500 62.91 5.1 71.92 3.8 84.82 3.4
1000 78.87 3.3 93.64 4.3 91.89 4.2
2000 96.03 3.0 98.76 1.1 97.97 2.4

Table S1-G. Conversion of cyclodextrin with Mg2+ catalyst at 407 ⁰C
Pure CD 0.1 0.2
[mmol Mg2+/g-CD]
[%] [%]
20 2.31 2.5 1.91 1.8 3.28 1.3
50 3.88 2.6 5.12 1.7 8.29 1.6
75 5.24 3.4 7.43 2.2 13.30 2.5
100 6.96 1.7 10.41 2.2 17.15 1.7
150 9.74 2.4 17.64 3.1 22.67 1.8
200 13.53 2.2 23.65 3.6 31.92 2.4
500 29.32 3.5 47.60 4.3 59.31 1.2
1000 52.07 2.5 63.00 2.5 83.54 3.0
2000 74.50 4.5 87.81 4.1 96.91 1.6
Table S1-H. Conversion of cyclodextrin with Mg2+ catalyst at 407 ⁰C

0.3 0.4 0.5
[mmol Mg2+/g-CD]
[%] [%]
20 8.62 1.7 10.80 1.9 10.81 2.1
50 17.24 0.7 23.15 1.6 28.57 1.2
75 25.87 4.9 29.70 1.8 40.29 2.1
100 37.89 1.1 36.97 1.5 46.12 1.8
150 49.92 1.3 56.74 3.1 59.02 3.2
200 58.84 1.2 64.42 1.8 76.81 3.3
500 81.27 2.1 89.12 3.8 95.40 1.9
1000 95.18 1.8 98.97 1.0 99.27 0.7
2000 98.94 1.2 99.58 0.8 99.99 0.1

Table S1-I. Conversion of cyclodextrin with Mg2+ catalyst at 415 ⁰C
Pure CD 0.1 0.2
[mmol Mg2+/g-CD]
[%] [%]
20 5.96 3.2 4.43 0.9 8.05 2.2
50 12.88 0.3 6.97 1.3 13.53 3.7
75 22.67 5.2 8.28 2.6 18.16 4.3
100 25.64 7.9 10.62 1.3 23.14 2.3
150 24.88 4.9 19.09 3.6 32.22 2.9
200 23.66 2.0 23.80 1.2 43.96 4.8
500 33.80 7.8 47.98 1.5 80.58 5.9
1000 55.12 4.8 72.95 2.7 92.30 6.7
2000 76.00 2.4 94.63 3.3 96.56 0.7
Table S1-J. Conversion of cyclodextrin with Mg2+ catalyst at 415 ⁰C

0.3 0.4 0.5
[mmol Mg2+/g-CD]
[%] [%]
20 13.94 1.3 7.92 3.6 25.13 7.7
50 20.33 2.2 27.59 5.8 57.48 7.0
75 30.07 5.5 51.30 4.6 67.86 2.9
100 35.56 2.1 63.62 1.3 76.17 2.66
150 55.94 1.5 76.57 3.5 82.23 3.0
200 63.89 5.4 84.70 4.8 90.02 2.5
500 95.29 0.8 97.55 3.6 98.97 0.5
1000 93.63 5.7 99.19 0.9 98.60 1.3
2000 96.60 2.2 97.35 4.54 99.33 0.6

Table S1-K. Conversion of cyclodextrin with Mg2+ catalyst at 430 ⁰C
Pure CD 0.1 0.2
[mmol Mg2+/g-CD]
[%] [%]
20 2.82 3.2 4.66 1.2 16.15 8.2
50 9.57 4.6 11.28 2.6 31.71 4.2
75 9.61 4.6 19.90 2.9 40.27 1.4
100 13.03 2.1 29.53 6.9 48.07 6.8
150 18.78 3.7 30.19 2.2 60.18 1.8
200 22.36 8.0 40.24 4.2 70.41 1.6
500 52.36 5.2 67.68 4.5 91.75 3.7
1000 75.60 5.5 90.38 3.4 93.34 7.7
2000 94.06 5.3 94.73 2.5 99.35 1.3
Table S1-L. Conversion of cyclodextrin with Mg2+ catalyst at 430 ⁰C

0.3 0.4 0.5
[mmol Mg2+/g-CD]
[%] [%]
20 16.19 2.7 27.45 3.7 36.68 3.9
50 38.87 7.9 56.79 2.8 68.21 3.6
75 44.57 4.2 73.23 4.7 81.16 3.2
100 55.03 6.7 84.34 3.3 92.25 4.5
150 71.41 5.8 91.32 2.6 95.26 1.5
200 83.56 1.9 98.44 0.8 99.40 0.2
500 96.25 2.5 99.61 0.1 99.55 0.3
1000 95.38 3.9 99.14 0.5 99.61 0.1
2000 97.56 1.4 99.42 0.8 99.74 0.2

Supplemental Note 2. Additional transition state for dual Mg catalyzed mechanism
Figure S1: Optimized transition state for dual Mg catalyzed mechanism where one Mg ion acts as a Lewis
acid catalyzed while another Mg ion helps in H-bond disruption. The calculated barrier is 54 kcal/mol. The
higher barrier compared to Ca (50 kcal/mol) could be due to higher geometric strain in cellulose chain as it
must twist to make a strong interaction with Mg (shorter Mg-O bond).

Supplemental Note 3. Coordinates for DFT structures
Reduced coordinates of optimized structures are provided below

Site 01 co-ordinates:
a = 7.784Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C Mg H O
96 1 158 80
x y z
0.011058651 0.480988255 0.025765985
0.976799831 0.408199188 0.482137488
0.057674794 0.430078019 0.417108698
0.004201281 0.511725832 0.39375685
0.042508269 0.581468906 0.443125991
0.95837224 0.658398056 0.425428198
0.510712731 0.221593674 0.148159302
0.46030528 0.152788408 0.100383398
0.536349146 0.177149619 0.034909654
0.48324337 0.260778144 0.014648797
0.533021743 0.326968839 0.065689753
0.458574191 0.407941213 0.05358119
0.000100815 0.521693501 0.276656519
0.034104635 0.594315442 0.230065481
0.951106659 0.568760654 0.165304528
0.018521849 0.489727374 0.141616275
0.982965508 0.420878943 0.191010294
0.054428015 0.340618588 0.174004199
0.471791434 0.272014299 0.399444918
0.492230193 0.341181652 0.34919041
0.420244093 0.304472416 0.285554493
0.502699592 0.230819963 0.263634066
0.469040828 0.16559913 0.31625979
0.554853921 0.088673959 0.30277093
0.01501867 0.980498031 0.027079813
0.971668293 0.906442839 0.480574906
0.051109875 0.930616451 0.415405498
0.988400878 0.011404018 0.393651976
0.029075493 0.07944235 0.444009354
0.953634731 0.158898154 0.427841581
0.510086153 0.729546405 0.150896006
0.45057196 0.658217833 0.105518564

0.531886281 0.677971037 0.039637682
0.485528005 0.761544556 0.016581362
0.53934186 0.830400479 0.064861804
0.463727508 0.909933006 0.048648547
0.990911333 0.020126505 0.277300315
0.033910529 0.092141252 0.230746877
0.953040136 0.068576623 0.165753675
0.016881878 0.988320182 0.143350198
0.977338491 0.919571452 0.19322798
0.054008234 0.840637349 0.176226633
0.494745002 0.7750035 0.40049977
0.545063461 0.846683668 0.354578254
0.466856446 0.82554715 0.288683795
0.515185936 0.742643183 0.266480792
0.471873362 0.675019559 0.316357632
0.543544196 0.59588382 0.296121094
0.023063934 0.480060696 0.528030361
0.96751061 0.408545964 0.979854588
0.046902583 0.432183434 0.914756429
0.983743437 0.513020487 0.892922257
0.02307571 0.58180126 0.942761583
0.946105858 0.660848136 0.926257076
0.516140874 0.230016739 0.648222197
0.463329094 0.160524632 0.600756329
0.541190264 0.183809218 0.535140013
0.486128936 0.266871226 0.514816218
0.540351361 0.333487145 0.564931897
0.47201394 0.414980982 0.549489666
0.987311544 0.520470208 0.776937388
0.028589812 0.592634333 0.730542208
0.951815181 0.568285658 0.665263121
0.019072695 0.488408201 0.643995282
0.977335661 0.419379582 0.693417573
0.05565237 0.340501657 0.677280406
0.485065166 0.271042932 0.898588584
0.5401171 0.341548033 0.852304585
0.464485748 0.320045711 0.786110861
0.51556409 0.23674013 0.764423631
0.462956827 0.169061694 0.813945117
0.538164691 0.088757356 0.79997468
0.012997187 0.978286503 0.527371761
0.972348986 0.908551073 0.98050528
0.050338673 0.932347921 0.915133694

0.986847963 0.01300817 0.893419497
0.028058331 0.081718278 0.943207724
0.94987657 0.160589782 0.926999145
0.51400003 0.728631099 0.649985204
0.459079848 0.659183929 0.602757893
0.537736148 0.681911628 0.537265553
0.488552373 0.765714308 0.516438045
0.538602657 0.83244358 0.566818421
0.462501811 0.912458603 0.552955145
0.987357346 0.020140284 0.777083606
0.028863304 0.091835979 0.73025251
0.950705085 0.067595592 0.664987979
0.014029157 0.986741777 0.643558084
0.973915766 0.918455212 0.693752495
0.051829033 0.839502942 0.677624607
0.485611094 0.769658595 0.900337924
0.541356568 0.840092393 0.85384913
0.464200856 0.818952227 0.787950272
0.514289777 0.735711046 0.766141013
0.460987809 0.667827559 0.815426862
0.536275336 0.587796691 0.800781253
0.315849296 0.457174552 0.289440775
0.153440562 0.494616268 0.031300405
0.834275259 0.40000165 0.477849745
0.199723171 0.432987521 0.420287885
0.863354103 0.504757762 0.384593273
0.183912204 0.596364619 0.449734529
0.951942568 0.696324105 0.468968826
0.824880593 0.640015393 0.40861207
0.99092725 0.325537845 0.04804339
0.88238554 0.358053409 0.368065181
0.034272336 0.764306879 0.38130288
0.652505438 0.230997813 0.155644704
0.317161632 0.144842253 0.097027917
0.679317308 0.182618635 0.038456835
0.34168028 0.255585858 0.007116402
0.675131447 0.337135327 0.070909414
0.477271608 0.445689656 0.097499224
0.31852412 0.393252909 0.044323553
0.499313105 0.072673421 0.16924173
0.520450773 0.139041255 0.446512239
0.526961313 0.511605401 0.006070974
0.860176445 0.506948475 0.28611039

0.175654301 0.6075371 0.223815777
0.808698359 0.557219925 0.170609833
0.159911724 0.501725428 0.133051475
0.841985962 0.409272846 0.199891849
0.064417425 0.305166192 0.218742299
0.184760829 0.354536213 0.153168291
0.004653829 0.676864732 0.298572822
0.956036736 0.613700712 0.07651511
0.965760512 0.234683285 0.133070042
0.333265954 0.253803444 0.409446763
0.636026475 0.357222029 0.342761725
0.280670553 0.284352516 0.293282883
0.643636926 0.244937239 0.256328709
0.328282461 0.150335663 0.323036857
0.542465313 0.048927345 0.34563802
0.693063067 0.107716587 0.292878799
0.435605819 0.349853328 0.194613434
0.485796019 0.985533752 0.253964827
0.157072143 0.993440235 0.033725834
0.829689697 0.895187814 0.475746869
0.193747467 0.93931636 0.419283231
0.84663732 0.001695712 0.385989229
0.171055964 0.091852901 0.450672355
0.955018193 0.19671375 0.471750111
0.818223694 0.144565097 0.411886564
4.68704E-05 0.825942867 0.048756367
0.038186277 0.886264802 0.326349258
0.043293435 0.263556679 0.384567201
0.652180609 0.734053113 0.15745179
0.307800738 0.654499048 0.101163497
0.674407784 0.681353903 0.044368939
0.344238945 0.75813751 0.008851258
0.681781085 0.840878892 0.068480679
0.469958617 0.948440482 0.092157229
0.326956677 0.893772984 0.034858715
0.471443684 0.575842252 0.177402324
0.517598719 0.637893441 0.448349794
0.53808494 0.013440663 0.001910024
0.84897977 0.006500346 0.28375868
0.175962597 0.101986431 0.22568304
0.810504266 0.059082794 0.170174567
0.158607162 0.998584764 0.135665193
0.835498604 0.90648324 0.199595808

0.056587403 0.802987055 0.220113304
0.188341691 0.855497733 0.159186929
0.00699308 0.174542675 0.29937053
0.964863074 0.113670232 0.076852511
0.968643284 0.736009153 0.132227651
0.352391972 0.764706945 0.406731571
0.688120216 0.854363908 0.350950392
0.324204496 0.822157361 0.29250285
0.65581115 0.748076407 0.256961794
0.330292009 0.663722737 0.323318225
0.556758804 0.559662469 0.341001317
0.675690559 0.612534447 0.277161571
0.513413758 0.927206011 0.424534514
0.497380149 0.868490489 0.199290113
0.164870075 0.491987405 0.535395773
0.825384106 0.397580278 0.975314737
0.189571571 0.441170639 0.918870156
0.842088827 0.502834775 0.884996608
0.164883841 0.594927588 0.949261524
0.944911706 0.698258971 0.970346227
0.811343016 0.646035107 0.909706159
0.001786732 0.325130817 0.550386952
0.0348243 0.387420971 0.825854248
0.028032697 0.765749926 0.881941079
0.658264656 0.237684036 0.655196503
0.32023473 0.153401912 0.597183207
0.684093036 0.189665885 0.539207232
0.343709625 0.261550067 0.510152796
0.682595785 0.342591747 0.569866004
0.456200044 0.447298936 0.595497288
0.342934194 0.401219316 0.526984931
0.492123645 0.077078849 0.668447554
0.50852555 0.134242096 0.945610382
0.553574666 0.51860487 0.506988903
0.845324311 0.506698338 0.783322993
0.170596621 0.604507576 0.726167041
0.809020308 0.558033798 0.668291551
0.16121833 0.499215238 0.637502869
0.835191051 0.40605752 0.698784791
0.056563676 0.303186678 0.721417532
0.190482545 0.35567616 0.660930829
0.999033278 0.675129256 0.798693479
0.967369173 0.613073567 0.57628132

0.975620028 0.23522576 0.632779758
0.342763645 0.263392934 0.90498565
0.683273789 0.348668725 0.849354774
0.321532968 0.315329831 0.789425757
0.657177995 0.241300744 0.757184842
0.320655293 0.158917923 0.818237669
0.521626589 0.049891347 0.84329169
0.677666692 0.104234212 0.790241356
0.507838827 0.422712168 0.92131594
0.494758618 0.365230374 0.697434439
0.468533532 0.985814103 0.752188434
0.154897052 0.991720852 0.534181397
0.830288601 0.897490147 0.976045762
0.193150439 0.941078451 0.918466567
0.844956574 0.002954752 0.886150914
0.170128285 0.094904403 0.948879799
0.949974992 0.198174427 0.971023509
0.814474907 0.145244643 0.911285308
0.000643591 0.824109137 0.548991546
0.035216986 0.887152075 0.826308194
0.027437336 0.265352296 0.881630375
0.656196061 0.735822908 0.656705318
0.315962885 0.652900654 0.599300907
0.680445041 0.686052889 0.541650698
0.347389209 0.761332907 0.508105224
0.680753921 0.843156641 0.571430213
0.474068934 0.950281188 0.59685444
0.324136479 0.896631975 0.54130999
0.486267736 0.575949063 0.670699278
0.504531554 0.633028531 0.950826899
0.535237588 0.016455066 0.506007204
0.845485177 0.006610729 0.783919906
0.170943823 0.103188341 0.725615218
0.80793346 0.058889545 0.668480048
0.15581011 0.99683251 0.636063046
0.832028708 0.905220675 0.700040416
0.051459079 0.801868159 0.721630922
0.187288844 0.854757143 0.661976256
9.94196E-05 0.174543551 0.798309562
0.964435985 0.112443297 0.57621076
0.972474472 0.734681622 0.632515016
0.343598833 0.763225188 0.907444901
0.68446168 0.846420926 0.850743078

0.321363189 0.814472378 0.791751878
0.655843178 0.739891962 0.758819225
0.318626759 0.657542438 0.819237791
0.522751362 0.549027791 0.844172752
0.675108726 0.603412291 0.789844228
0.516524902 0.923776393 0.921893957
0.493173113 0.863801343 0.699301724
0.466637006 0.485145803 0.752477213
0.037934066 0.338073453 0.004015256
0.00941565 0.366197468 0.370098498
0.094004868 0.536929207 0.33403134
0.943814593 0.553940544 0.002830466
0.056346779 0.705652615 0.376960026
0.525592019 0.080348822 0.122134861
0.483848015 0.119622358 0.490320782
0.563815758 0.295387796 0.454920185
0.454417745 0.298015757 0.125890668
0.589507453 0.462872095 0.508875161
0.959723474 0.663265417 0.254142204
0.993748297 0.63387158 0.119957279
0.930904159 0.46016692 0.084293213
0.067332373 0.449711234 0.250040632
0.942630605 0.293409791 0.129788644
0.40794139 0.408010647 0.364457971
0.435997492 0.371162636 0.239748749
0.422232304 0.200288337 0.204853693
0.547217015 0.199938626 0.37487931
0.473125374 0.045099772 0.249190879
0.043337797 0.837976187 0.003994067
0.000846364 0.866102966 0.369816026
0.073711727 0.040638658 0.335369969
0.950557189 0.054275689 0.003677219
0.054401553 0.204103984 0.379005867
0.503830028 0.584250553 0.129471434
0.477788518 0.619059222 0.491858557
0.579096136 0.793096686 0.458752395
0.465022874 0.807097988 0.126720168
0.551302261 0.957462787 0.501489504
0.966747817 0.163818477 0.254095102
0.000958277 0.133750552 0.120511254
0.93167559 0.959704917 0.08501787
0.056803326 0.946975013 0.253380787
0.95059557 0.795051705 0.12834889

0.480935498 0.918620926 0.377950047
0.52979822 0.888322717 0.243403374
0.422037065 0.71689679 0.208972117
0.554206708 0.700711115 0.376417208
0.436671125 0.551457148 0.250498275
0.042865859 0.336285832 0.505195628
0.997068706 0.367567577 0.869446293
0.069532084 0.54195179 0.834922311
0.962170836 0.554187978 0.503035569
0.048052191 0.706822853 0.878206137
0.525625608 0.087171446 0.622283622
0.476744772 0.11400408 0.989718859
0.571431002 0.288623334 0.956667161
0.462840893 0.306578257 0.625875771
0.542127148 0.45250853 0.000845776
0.955307876 0.662558353 0.754074348
0.001516246 0.633120351 0.62007786
0.937003674 0.460006658 0.585312257
0.053837889 0.447057912 0.753972728
0.954965853 0.294017762 0.629125544
0.476922257 0.414262428 0.874793067
0.525957995 0.384229301 0.741951825
0.42819157 0.210863361 0.705786968
0.53864336 0.194810715 0.875343342
0.453920954 0.044932035 0.746925222
0.042889329 0.835911564 0.504035471
0.998473377 0.867633941 0.870040356
0.070922779 0.041730614 0.834856264
0.948069771 0.051739716 0.503677816
0.049058467 0.206619742 0.878251248
0.520106817 0.585853314 0.624528686
0.471669487 0.613842944 0.995020706
0.574738185 0.78609707 0.957963535
0.461795523 0.805629121 0.627651421
0.557818609 0.954772597 0.998163811
0.957249166 0.162371886 0.753550796
0.002421546 0.132107441 0.619722136
0.929527033 0.957412991 0.585202426
0.052964007 0.946622251 0.753798401
0.952516415 0.793639498 0.628836306
0.480115663 0.913344296 0.875917609
0.524841041 0.883209942 0.74362062
0.426274843 0.710189011 0.707543987

0.535455338 0.692737325 0.87708289
0.448568914 0.544021911 0.748470683
a = 7.784Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C Mg H O
96 1 158 80
x y z
0.013731997 0.479732809 0.028001577
0.958542793 0.407418879 0.481392264
0.040921204 0.433683974 0.416951048
0.972405659 0.512966626 0.393780866
0.007189575 0.582294017 0.443478911
0.933443784 0.662292301 0.427991808
0.51514196 0.229183765 0.149501127
0.461176856 0.159115764 0.102519759
0.538252379 0.181199271 0.036724628
0.486413789 0.264351566 0.015437694
0.538244674 0.331714055 0.065262736
0.461945086 0.411510039 0.050802041
0.985260006 0.520892456 0.277531406
0.032423848 0.592768961 0.231310506
0.954400244 0.568558753 0.165966238
0.017394264 0.487760366 0.144352159
0.976979328 0.419360462 0.19453496
0.054834932 0.340278038 0.178712313
0.487131097 0.266425734 0.400509711
0.544551758 0.338085827 0.355172857
0.466257325 0.318373889 0.288989311
0.514314367 0.235439889 0.265829076
0.459640562 0.16640104 0.313892985
0.535060072 0.086925165 0.297731187
0.013566584 0.979284254 0.027623341
0.966686719 0.908939854 0.48106727
0.046883037 0.932592361 0.416030649
0.983365591 0.013032911 0.393901662
0.023748028 0.081814789 0.443691207
0.946795018 0.160847609 0.427110197
0.513031291 0.727755015 0.148043758
0.458753817 0.657096649 0.101866186
0.536196427 0.678830604 0.036065363

0.486007168 0.762167903 0.014279273
0.538039896 0.829905101 0.063756497
0.463761303 0.910362363 0.049639604
0.985584639 0.020055248 0.277498103
0.027647265 0.091876066 0.230779453
0.949954093 0.067837629 0.165409296
0.013801638 0.987173121 0.143878694
0.973191181 0.918744887 0.193924553
0.051707591 0.83995041 0.177877134
0.495765199 0.774662994 0.396774546
0.536918576 0.846512211 0.350220898
0.46139421 0.822025972 0.284557618
0.516597749 0.739218964 0.263366035
0.475853354 0.673774583 0.315310753
0.548212588 0.592642131 0.302104907
0.99487378 0.479263865 0.528223295
0.970958498 0.407613918 0.981616869
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0.527861936 0.321840208 0.565851968
0.45370529 0.399863114 0.545499945
0.994214929 0.52034215 0.778175313
0.039958549 0.592386833 0.732225921
0.959382062 0.569692167 0.667244112
0.008018909 0.486864142 0.644573747
0.970475841 0.418443203 0.694846854
0.047180845 0.339599424 0.677282972
0.486312989 0.272697001 0.899429152
0.539130561 0.342274812 0.851798482
0.459722818 0.31877879 0.786472118
0.510303989 0.234890886 0.766051437
0.462129359 0.16860176 0.816912611
0.538158606 0.088613992 0.802867721
0.009458857 0.980794092 0.527616569
0.972561995 0.907468609 0.980767962
0.050797641 0.931807253 0.915469957
0.986691559 0.012487677 0.893994331

0.026926774 0.080758808 0.944170065
0.948847266 0.159680087 0.92818531
0.523361382 0.732684541 0.648711822
0.487523486 0.664338001 0.600014689
0.562159547 0.690280664 0.534227288
0.493234806 0.768984021 0.512771008
0.534051936 0.835373126 0.56411312
0.454838795 0.91380656 0.550030194
0.986393096 0.021405255 0.777804935
0.028203374 0.093290706 0.731128076
0.949035802 0.069421408 0.66591527
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0.971905455 0.920318094 0.694060101
0.050766728 0.841654963 0.678245922
0.485600422 0.769981992 0.898137315
0.540005704 0.840610189 0.851753893
0.461512483 0.819133624 0.786152394
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0.464927975 0.667888833 0.812744807
0.547626574 0.589526895 0.797573436
0.653416062 0.544932015 0.528416612
0.155740808 0.493427818 0.034270042
0.817089733 0.393526332 0.475629418
0.183119987 0.446022665 0.422542306
0.831403125 0.500959914 0.38447669
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0.938258275 0.699537483 0.472435059
0.79664169 0.650266495 0.413250577
0.000914411 0.325494046 0.050261399
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0.531799559 0.514308113 0.002509335
0.842849201 0.506948067 0.282044626
0.174931624 0.602426634 0.227560285

0.811663236 0.559709923 0.169771417
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0.834990297 0.406053252 0.200399674
0.05369145 0.302724668 0.222772089
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0.965259058 0.613191691 0.077122307
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0.945377631 0.198340387 0.471134579
0.812032451 0.145978643 0.41057748
0.002935815 0.825213474 0.049208657
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0.831150422 0.905467588 0.19988275
0.050394494 0.802114309 0.221758768

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-2.03303E-05 0.867141958 0.870080449
0.070445011 0.042091 0.835584762
0.945105785 0.054577986 0.504116039
0.047960049 0.206031713 0.879542619
0.572388795 0.59274735 0.617793677
0.475596206 0.615007119 0.991320624
0.574104434 0.787411161 0.955572498
0.456100703 0.805380087 0.624541098
0.551470346 0.954954433 0.997621699
0.957529367 0.163913737 0.754812787
0.999337471 0.134167042 0.620464138
0.926293183 0.960012245 0.585704223
0.050884273 0.947953367 0.754141195
0.950104845 0.794454149 0.630538508
0.479311398 0.913719193 0.874246028
0.519670404 0.883430892 0.741647806
0.433004423 0.710486561 0.705214217
0.537837872 0.693049482 0.874647007

0.482467306 0.547771274 0.739768867
a = 7.784Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C Mg H O
96 1 158 80
x y z
0.01231686 0.48040612 0.027875469
0.965394379 0.406981044 0.480863594
0.045842409 0.431160825 0.415839113
0.983936863 0.512227701 0.394178571
0.025254841 0.580547522 0.444319335
0.948032266 0.659805756 0.428533803
0.513012282 0.23070559 0.142711872
0.460524149 0.161614497 0.095166706
0.536622865 0.185162825 0.029503797
0.484821749 0.268802665 0.009105997
0.535189752 0.334963773 0.060033775
0.459148916 0.415265515 0.046891801
0.986127631 0.519991651 0.277832772
0.028091662 0.592057746 0.231332743
0.950034255 0.568236564 0.165971069
0.012736067 0.487490403 0.144126284
0.972475094 0.418811366 0.194000062
0.050986838 0.340011279 0.177872386
0.488011094 0.268573911 0.392691511
0.542677654 0.33953979 0.346627083
0.465085784 0.318346225 0.280892205
0.515228917 0.235239586 0.258749588
0.462315363 0.167395147 0.308238208
0.53552608 0.086653564 0.294317472
0.011571585 0.98010254 0.027548244
0.973959989 0.907331041 0.481193343
0.050452458 0.931387229 0.415611418
0.98654021 0.011975976 0.393956425
0.026476689 0.080552299 0.443924333
0.947029834 0.159081962 0.427750711
0.515990622 0.731221498 0.151922019
0.462029194 0.662228414 0.103992871
0.539219889 0.685585837 0.038421543

0.486838779 0.76910231 0.018173653
0.536708893 0.835623421 0.068646807
0.457296586 0.914694726 0.053978583
0.987053769 0.020119568 0.277646062
0.028955085 0.092045123 0.230968851
0.950437503 0.068201578 0.165659305
0.013332783 0.987404609 0.14391202
0.973056911 0.918864288 0.193913483
0.051059361 0.839957884 0.17776089
0.484217763 0.764304019 0.40448558
0.54140153 0.83632172 0.359081889
0.464457239 0.817425098 0.292472072
0.514353602 0.735016121 0.268751575
0.459899736 0.665412375 0.31647218
0.536547147 0.586224604 0.300027432
0.010747935 0.478443183 0.527617814
0.971789334 0.408702384 0.980925944
0.053146079 0.43330496 0.916185917
0.989797464 0.513816857 0.894221159
0.029550983 0.582083506 0.94445125
0.953462335 0.661419937 0.928309589
0.50371347 0.232805423 0.642980526
0.462663263 0.157618572 0.599089252
0.541037722 0.177650093 0.533025684
0.483351414 0.257975104 0.508223098
0.519247212 0.327338628 0.557270269
0.443948273 0.40498845 0.536550093
0.994870629 0.520145758 0.777738162
0.028867182 0.592570784 0.731143439
0.950830098 0.567194047 0.665878101
0.01535984 0.486791949 0.643763866
0.981494633 0.418847836 0.694558354
0.058707034 0.339876781 0.678600227
0.489307605 0.279470379 0.892723646
0.548141464 0.349112343 0.846281295
0.48179385 0.330830553 0.777353497
0.518841725 0.243148559 0.758503135
0.46435335 0.177287147 0.809448598
0.53479532 0.095068138 0.797728125
0.015294836 0.979472964 0.527673797
0.970355624 0.908185367 0.98090578
0.04905256 0.932254873 0.915696976
0.985319199 0.01279045 0.893779732

0.024419254 0.081197091 0.943974247
0.946490377 0.160021332 0.92756679
0.516471544 0.713440429 0.655261814
0.453490809 0.641538051 0.609931488
0.532977783 0.666184409 0.543213428
0.487008283 0.751293362 0.521540025
0.541970316 0.818253895 0.571158829
0.468618315 0.899923625 0.559340595
0.988798732 0.020883283 0.777563437
0.03110931 0.092685559 0.730904265
0.953290146 0.068430642 0.665553171
0.017246103 0.987729416 0.644026434
0.977038239 0.919273791 0.694090657
0.055846302 0.840511139 0.677966506
0.492734444 0.77853517 0.902606542
0.542451706 0.846983717 0.853817026
0.464469097 0.820757554 0.788406159
0.522690225 0.737763338 0.769827068
0.481329244 0.67357656 0.822409938
0.560770745 0.5952311 0.806735068
0.470889512 0.485054693 0.697867969
0.153992855 0.493937483 0.035052829
0.823369604 0.397471671 0.475961165
0.188600645 0.439763759 0.419899319
0.842191338 0.502655359 0.38656974
0.167252846 0.59326262 0.450347103
0.949844668 0.697502218 0.472548235
0.812107133 0.644987954 0.413302364
0.000352405 0.326032509 0.049386108
0.034490796 0.386564452 0.326948389
0.027368937 0.764444953 0.383198487
0.655221083 0.239300964 0.14934847
0.317339944 0.15367581 0.092205457
0.679567673 0.190312407 0.03320831
0.343358732 0.264078773 0.00149702
0.677308759 0.345409953 0.065196466
0.477786941 0.454208646 0.090071422
0.319440544 0.399371913 0.038138459
0.49205548 0.077612188 0.162232607
0.520032355 0.128939382 0.44564695
0.528849511 0.519260452 8.93193E-05
0.844229996 0.506538446 0.284494462
0.170179112 0.603306117 0.22674659

0.807266547 0.559783501 0.169374052
0.154489309 0.497420182 0.136564022
0.830563027 0.405509418 0.200184445
0.049405302 0.302126753 0.221766742
0.186874431 0.355498215 0.162780887
0.99846105 0.674296622 0.299759042
0.964368577 0.613640688 0.077244193
0.973851837 0.23530221 0.132366057
0.345599072 0.261549943 0.399031647
0.685785667 0.346812628 0.34345482
0.322308203 0.313514899 0.285021968
0.656643684 0.239356236 0.251163245
0.319957207 0.158120173 0.312876026
0.515552828 0.047555388 0.337461171
0.675697393 0.101606386 0.285812197
0.516547173 0.42294615 0.414797068
0.489858367 0.364560152 0.192432143
0.465052957 0.9841911 0.247409253
0.153437723 0.993898096 0.034228179
0.831770753 0.895209298 0.477291747
0.193256906 0.940120157 0.418742197
0.844736784 0.001782908 0.386466697
0.168495141 0.094124494 0.44987725
0.946144278 0.196621608 0.47173359
0.811901692 0.143221672 0.411881419
0.999684623 0.825777167 0.049308506
0.033911413 0.886218478 0.32677966
0.024539788 0.264224113 0.383043478
0.658062284 0.738693971 0.15886899
0.31888372 0.655510782 0.100706091
0.682055898 0.690519323 0.042117113
0.345360029 0.763909098 0.010367528
0.678861002 0.847376866 0.072486277
0.470828252 0.954079576 0.096934218
0.318519931 0.897472549 0.043847337
0.489582757 0.577021135 0.170578919
0.501414379 0.627607478 0.452578518
0.527726846 0.01767283 0.005228036
0.845217019 0.006703207 0.284488459
0.171020321 0.102952915 0.226094012
0.807656151 0.059561649 0.169268801
0.155078164 0.99740657 0.136413565
0.831123023 0.905659085 0.200126475

0.050776897 0.802366838 0.221784482
0.186458757 0.855266849 0.16210441
0.999003469 0.174252873 0.299598852
0.963063031 0.113272467 0.076901734
0.972456347 0.735065769 0.132887158
0.342312059 0.75835931 0.411853083
0.68448851 0.842044861 0.355997675
0.321644397 0.813201 0.296116814
0.655965494 0.739328733 0.261594534
0.317498814 0.654787841 0.319606961
0.5240792 0.545807817 0.34244165
0.675069907 0.602719103 0.289036953
0.514161918 0.917321849 0.428824827
0.495575871 0.863380068 0.204195174
0.465716469 0.484591546 0.250400266
0.152909719 0.491011304 0.533808226
0.829902022 0.397685617 0.975334061
0.195549536 0.442961606 0.921369393
0.848080153 0.503462089 0.88662538
0.171372259 0.594652802 0.95139188
0.956231545 0.699505792 0.972106647
0.817174089 0.646465211 0.913730809
0.997144113 0.325017045 0.549721362
0.04873304 0.388074667 0.827393332
0.030714503 0.765642918 0.882293524
0.645471189 0.248142388 0.648701326
0.319859027 0.146529033 0.595196463
0.683736296 0.185740344 0.538152706
0.34259293 0.249261269 0.498764131
0.660274993 0.340698131 0.56567542
0.430615068 0.4434813 0.579479715
0.313721375 0.387412051 0.516458311
0.494481788 0.078146454 0.669279125
0.508799667 0.141354446 0.940642893
0.534953386 0.510645384 0.497327706
0.853943465 0.502009496 0.78408825
0.170489591 0.606878113 0.725968428
0.80761776 0.556815216 0.669758472
0.157351635 0.49853021 0.634864813
0.84064245 0.40538617 0.704031123
0.056548791 0.302166448 0.72262394
0.195764987 0.354338046 0.663838639
0.996971776 0.674676075 0.799293704

0.964857637 0.611430261 0.576620334
0.979735554 0.235444599 0.633215404
0.346691878 0.272148034 0.898568968
0.691191865 0.358035321 0.846748807
0.338188034 0.32854535 0.7802316
0.659097633 0.243731917 0.749530849
0.321977742 0.168799944 0.814524865
0.518365209 0.059107807 0.842547258
0.674198912 0.108387943 0.786925718
0.505591827 0.432018524 0.916110364
0.46144673 0.989716972 0.753303174
0.157417834 0.993219559 0.534096104
0.828329916 0.896860635 0.976317196
0.191677562 0.941494336 0.919507913
0.843640915 0.002615313 0.885905589
0.166265216 0.094682366 0.950278068
0.944368828 0.197174906 0.971753901
0.811884902 0.14475029 0.910839777
0.0044761 0.825234937 0.549256164
0.035901599 0.887563047 0.826717474
0.028472722 0.265005894 0.88358262
0.659342391 0.719245626 0.660214035
0.311172654 0.641064553 0.60569296
0.67553495 0.668268778 0.54698417
0.345535573 0.747787847 0.514346341
0.684490551 0.828046549 0.574866158
0.48834084 0.937336809 0.603427299
0.328292914 0.886421874 0.550177303
0.514539409 0.642901084 0.949535523
0.539369342 0.003794871 0.511454335
0.84663546 0.007600602 0.783924086
0.173099662 0.104312865 0.726443812
0.810539592 0.059552775 0.668945625
0.159034908 0.997961772 0.63657947
0.834985512 0.905697437 0.699835516
0.057091729 0.803280477 0.72215063
0.190916411 0.856081857 0.661859258
0.001388401 0.175011597 0.799077688
0.96526895 0.113520683 0.576890659
0.975394555 0.735388232 0.633494332
0.350078169 0.767733574 0.907962736
0.685518434 0.855181822 0.850042196
0.321547603 0.813346104 0.792941695

0.663838402 0.745447755 0.760997296
0.339534301 0.659897661 0.827551544
0.621479651 0.573608461 0.850558679
0.663175739 0.607931866 0.770265628
0.505944614 0.929930263 0.920696295
0.492315161 0.858626762 0.698568004
0.434393528 0.485416791 0.817258999
0.041973493 0.338001505 0.004332431
0.995304591 0.366912215 0.370329269
0.069255588 0.54092328 0.335803532
0.947823809 0.554018441 0.004022334
0.046769938 0.705438254 0.379450723
0.52602688 0.088882791 0.116272673
0.489821694 0.110388101 0.489997823
0.574701576 0.284815204 0.450556984
0.457431699 0.30730941 0.120583321
0.55368423 0.451830219 0.491435799
0.956528041 0.662488281 0.254779084
0.002368034 0.632911703 0.120831021
0.927883337 0.459202472 0.085453794
0.05160032 0.446653463 0.254101113
0.953466092 0.294188427 0.128569281
0.479107993 0.412101564 0.368941263
0.523975348 0.383088255 0.23672103
0.426392123 0.210442847 0.200117476
0.539614702 0.192239821 0.369247899
0.453919708 0.043343988 0.240389545
0.0419727 0.837720144 0.004402862
0.998230736 0.866546882 0.37053878
0.070956649 0.041007413 0.335424536
0.945130657 0.053187762 0.004033249
0.045735138 0.20554516 0.379067757
0.524204034 0.588534343 0.124556056
0.469501437 0.605636311 0.496130364
0.574484928 0.777321072 0.462472044
0.462997747 0.80844605 0.129960596
0.552848536 0.944676972 0.50680023
0.958276861 0.162689006 0.254403189
0.002106544 0.132732344 0.120378058
0.928665656 0.95862245 0.085476545
0.052007253 0.946562172 0.254016462
0.951986983 0.793886389 0.128961689
0.482108052 0.909530006 0.382254118

0.525791848 0.882459852 0.248681433
0.427376991 0.711836026 0.209255425
0.532348987 0.687933921 0.378993184
0.449401728 0.543724587 0.246895726
0.032345535 0.335234166 0.503757112
0.006242605 0.368997205 0.870436587
0.074775744 0.542704023 0.835883025
0.946919955 0.552619038 0.504629912
0.050613349 0.706606845 0.878626369
0.533307914 0.087755084 0.623636294
0.476814294 0.121532479 0.984809152
0.573596045 0.297325981 0.951335612
0.432220832 0.301778123 0.615623882
0.539423529 0.459919665 0.993145969
0.952480158 0.661456816 0.754786055
0.996679093 0.631960103 0.620646614
0.928797789 0.457812734 0.585992897
0.069981158 0.449470226 0.752817526
0.961063987 0.294547985 0.629482117
0.479068443 0.421687097 0.86898483
0.551995758 0.38972439 0.732946694
0.423571134 0.215177723 0.702063283
0.54264483 0.203404816 0.870363087
0.446703487 0.048388261 0.746810432
0.047854523 0.837462417 0.504601359
0.999438024 0.867387931 0.870350843
0.071025971 0.041944825 0.835658983
0.948345096 0.052481538 0.504103185
0.04840438 0.206307652 0.879728671
0.497765241 0.566687228 0.633435628
0.479497659 0.622068636 0.993226114
0.574727748 0.799125315 0.960596649
0.467011575 0.790889139 0.63205987
0.54044082 0.958460583 0.000681768
0.958743676 0.162939255 0.754327694
0.004767152 0.132876659 0.620284353
0.932887612 0.958230967 0.58569385
0.054380426 0.947170838 0.754434558
0.955824371 0.794167761 0.629659842
0.47698273 0.920064754 0.874075748
0.518056275 0.883090935 0.741915297
0.43405526 0.700959551 0.714545151
0.556253336 0.70336667 0.882145706

0.432178876 0.531846097 0.784772616
a = 7.784Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C Mg H O
96 1 158 80
x y z
0.013314308 0.480978197 0.026877515
0.970864016 0.407685872 0.479730044
0.050152398 0.431952714 0.414684791
0.986577448 0.512742582 0.393041406
0.02697523 0.581140246 0.443141196
0.950576621 0.660516315 0.427047037
0.515582114 0.232269011 0.142651828
0.461247779 0.163511882 0.095143877
0.535854414 0.186565221 0.029223317
0.486047431 0.270450454 0.00857904
0.539442168 0.336414439 0.059631891
0.467352784 0.417777989 0.047006657
0.987820449 0.520300887 0.276789825
0.028616774 0.592445607 0.230305775
0.950946898 0.568460629 0.164902075
0.015055719 0.487871411 0.143201624
0.975086221 0.419226708 0.193099582
0.053589903 0.340503155 0.17674618
0.487160898 0.267093384 0.393720658
0.541545483 0.338542585 0.348029676
0.465764505 0.318229603 0.281819317
0.516105134 0.235412677 0.259101822
0.461289204 0.166926359 0.307943828
0.534821258 0.086268143 0.293885659
0.013599664 0.981265231 0.026885286
0.974886228 0.907263555 0.48048049
0.051046637 0.931564888 0.41486965
0.986275311 0.011992836 0.393293947
0.026434571 0.080635014 0.443192784
0.9474345 0.159354255 0.427098423
0.516862341 0.732186065 0.153936458
0.463118743 0.66364034 0.105851326
0.538574174 0.686966853 0.039973396

0.486659809 0.771067868 0.020357809
0.536570159 0.837110131 0.07111679
0.455846365 0.91596232 0.056916904
0.986691794 0.020269219 0.276935
0.028759385 0.092332237 0.230420948
0.950778663 0.06866094 0.165039494
0.01408227 0.987980314 0.143249475
0.973268372 0.919217296 0.193046025
0.0511815 0.840276331 0.176811336
0.487930445 0.765047284 0.405936994
0.544072924 0.83700261 0.360425687
0.465460951 0.818109365 0.294173333
0.514906041 0.735539166 0.270496805
0.460781266 0.665966089 0.318182518
0.536000328 0.586451749 0.301462052
0.012203884 0.479524206 0.526419491
0.974598392 0.408922948 0.980003129
0.051366742 0.434221234 0.914709654
0.977559385 0.512589796 0.893376077
0.018475504 0.581571045 0.943018898
0.938057872 0.659855052 0.926961336
0.514940596 0.223520412 0.644149434
0.457105098 0.153393781 0.598142739
0.537929249 0.173750825 0.532427963
0.489575043 0.257107199 0.509756326
0.542659603 0.32563162 0.558294651
0.466204642 0.405004201 0.542429531
0.979618309 0.520616298 0.776811015
0.018731515 0.592748976 0.730195903
0.944926728 0.567812399 0.664325562
0.011310998 0.487797508 0.642722865
0.974444936 0.419379031 0.692941084
0.052295419 0.340385969 0.676649877
0.491261617 0.278197906 0.892011165
0.552473818 0.347066809 0.844045535
0.466581508 0.324555193 0.779003964
0.513907218 0.239434023 0.75943617
0.463520091 0.173279487 0.810572555
0.540578189 0.093044672 0.797446893
0.016215421 0.979327048 0.526999666
0.972906416 0.909496399 0.980120016
0.052593932 0.933837244 0.915093871
0.987611964 0.014049045 0.893211738

0.02637454 0.082576973 0.94328246
0.94782107 0.161189779 0.926744653
0.519290966 0.712281661 0.657522044
0.456456554 0.642132098 0.610055012
0.537614414 0.666769274 0.543885108
0.491521704 0.751342667 0.522589667
0.546396115 0.81774706 0.572537659
0.469676214 0.898334267 0.560411869
0.989920142 0.021320789 0.77690617
0.030831747 0.092977311 0.729945835
0.952462851 0.06827147 0.664789624
0.018370144 0.988009735 0.643215697
0.980204288 0.919689903 0.693582793
0.060087796 0.841164787 0.677580022
0.489488171 0.783217915 0.905194574
0.548419534 0.848293094 0.855004943
0.47118685 0.820775635 0.789536487
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0.45540277 0.675245926 0.827884222
0.503893344 0.588282303 0.822149145
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0.829084179 0.396355443 0.474613277
0.192867978 0.441098342 0.418592786
0.844766087 0.50272671 0.385596544
0.168836506 0.593833421 0.44968264
0.951088013 0.698065857 0.471109522
0.815185706 0.646012795 0.411125684
0.005837977 0.326574561 0.048124698
0.037805581 0.387239657 0.32578093
0.03157065 0.765111602 0.382147118
0.657744233 0.240117184 0.149416098
0.31800573 0.156125776 0.092552595
0.678863732 0.191157232 0.032256022
0.344756208 0.267084855 0.000993569
0.681653669 0.345489477 0.064585014
0.485745052 0.455709373 0.090779663
0.327462693 0.403439288 0.037581192
0.491674692 0.078780833 0.161652049
0.509816499 0.127519428 0.444334105
0.536261061 0.520779792 0.999509845
0.845966946 0.506625488 0.283576555
0.170608643 0.604368016 0.225842395

0.808183289 0.559521536 0.168296034
0.156866007 0.49822707 0.135807699
0.833194745 0.405823195 0.199253595
0.053585795 0.302774625 0.220696965
0.188884817 0.356101152 0.160999918
0.999986386 0.674845701 0.298585288
0.964566946 0.613801168 0.076172542
0.974562308 0.23561736 0.131855167
0.345263006 0.260643561 0.401246079
0.684742643 0.346093947 0.345199744
0.322837296 0.313368358 0.285292824
0.657657138 0.239341122 0.251898911
0.31883578 0.157668051 0.311916297
0.514404479 0.046779849 0.336813337
0.675118478 0.101354379 0.285700984
0.516003963 0.421570657 0.416378096
0.493549135 0.365688069 0.193786147
0.464534282 0.984160325 0.246742757
0.155342906 0.995184448 0.033752954
0.832713811 0.894929843 0.476670179
0.193871137 0.940550378 0.417999965
0.844450897 0.001508313 0.385887224
0.168429732 0.094164536 0.448905286
0.946335949 0.196626583 0.471255841
0.812409573 0.143852936 0.410952804
0.000107293 0.826367434 0.048053337
0.034021733 0.886538394 0.325926154
0.026328342 0.264653021 0.382444535
0.658835875 0.739491043 0.161094428
0.319973249 0.656554235 0.102726421
0.681596332 0.691592569 0.042938961
0.345053858 0.765833234 0.012707212
0.678685438 0.849100248 0.074784917
0.471074366 0.955486368 0.099772354
0.316659521 0.898303287 0.047842535
0.489699467 0.578099593 0.172089845
0.505972362 0.627819113 0.453315815
0.522970783 0.018908805 0.008000126
0.844851718 0.006854302 0.283737603
0.170844592 0.103324774 0.225640187
0.807957162 0.059923919 0.168477079
0.155904202 0.9980575 0.135988954
0.831295013 0.906071192 0.199120528

0.05094973 0.802643166 0.220823056
0.18658137 0.855569947 0.161177936
0.999609353 0.174519563 0.298997916
0.964369093 0.113984688 0.076347646
0.972238609 0.73548925 0.131738993
0.346192677 0.759152449 0.41366655
0.687015449 0.842840169 0.356611782
0.322743438 0.813981938 0.298236394
0.656550529 0.739855198 0.263396896
0.31845878 0.655608378 0.321750437
0.524056405 0.546310681 0.344061083
0.674350656 0.602516423 0.289964336
0.51756662 0.917344224 0.430686339
0.496578304 0.863561865 0.205691873
0.46459109 0.485007615 0.25185281
0.154132836 0.492768896 0.533380873
0.832758163 0.396532029 0.975240142
0.193900382 0.446961117 0.918003479
0.835534799 0.499809633 0.887312152
0.160656705 0.595544332 0.947810228
0.937845039 0.697412137 0.970999314
0.802977405 0.643765648 0.911348237
0.998752555 0.325494658 0.548250944
0.045284922 0.389297148 0.826153437
0.021049192 0.765241281 0.883114713
0.656979606 0.229628362 0.651204286
0.314208636 0.148803697 0.594309658
0.680547272 0.177767922 0.537292166
0.348012902 0.252995141 0.502492736
0.684899683 0.336176266 0.562631314
0.470161879 0.443900979 0.585917126
0.329587975 0.388833637 0.52834009
0.483309972 0.071848355 0.668042021
0.507398144 0.140915504 0.941060414
0.541495103 0.510035439 0.499241402
0.837747302 0.50343201 0.782197004
0.161212497 0.605627455 0.72745976
0.801422645 0.557529854 0.666849211
0.153682566 0.499721592 0.634964304
0.83267648 0.405176518 0.699295604
0.055292826 0.303368898 0.72088288
0.187328552 0.355725938 0.659757361
0.983928848 0.675091023 0.797466762

0.960691914 0.612660532 0.575355989
0.973252164 0.234874504 0.632269259
0.348627487 0.272671714 0.897605092
0.695084905 0.34878474 0.839663608
0.325259815 0.323095327 0.784663593
0.655421549 0.243459118 0.751980492
0.321267924 0.162735424 0.815494855
0.529933058 0.056704702 0.842105977
0.678792558 0.109125171 0.785732359
0.530235779 0.427882502 0.914121028
0.508176967 0.35331239 0.685007175
0.471262695 0.986880495 0.753311685
0.158368172 0.993016275 0.533334089
0.830873042 0.898209504 0.975234977
0.195253623 0.943557817 0.919305449
0.845902334 0.003311358 0.885520083
0.168124054 0.096288923 0.949662308
0.947526026 0.199095702 0.970577141
0.812602305 0.145540864 0.910868066
0.007984895 0.825396969 0.548676307
0.04192066 0.888478861 0.826334247
0.029387978 0.266073512 0.88209208
0.661609775 0.716927245 0.663966726
0.314422668 0.642803804 0.605444127
0.68013534 0.669152685 0.547861096
0.350015654 0.747901352 0.515465525
0.688935549 0.828332999 0.575683232
0.484104509 0.935073511 0.604864073
0.330461752 0.883429464 0.549695476
0.504347617 0.64481875 0.951247202
0.5350958 0.002844024 0.513231104
0.848042458 0.007061516 0.783446592
0.172841436 0.104060141 0.725162311
0.809733438 0.058358184 0.668476712
0.160054917 0.999050092 0.63555024
0.838496083 0.905452386 0.699744393
0.059670409 0.803534592 0.721601086
0.195774138 0.856825195 0.662176501
0.999851338 0.175275207 0.798382231
0.966350596 0.112655685 0.575604704
0.977141826 0.73618133 0.633192042
0.346657734 0.777761837 0.910896958
0.691323173 0.852969625 0.851806548

0.328313822 0.817347288 0.793018696
0.659046207 0.734850131 0.767483227
0.313687385 0.673127934 0.833278556
0.500023606 0.562809683 0.871885834
0.643394278 0.59366457 0.807775241
0.512020671 0.933021095 0.920209963
0.50540238 0.856777972 0.699374428
0.048435461 0.338996137 0.003324829
-4.23505E-06 0.367458459 0.369351149
0.071136246 0.541526854 0.334705871
0.944469201 0.553673307 0.003897642
0.051335283 0.706147172 0.378484547
0.525815783 0.090393032 0.115805093
0.478038365 0.109103778 0.488688566
0.577497905 0.282719729 0.451339829
0.461726034 0.309036316 0.120449107
0.561048053 0.451153152 0.493170241
0.955589311 0.662391076 0.254048778
0.002332179 0.633246121 0.119824769
0.930970611 0.458648761 0.084775901
0.053759206 0.447007067 0.253304954
0.954691912 0.294520861 0.127887202
0.476963531 0.410638769 0.370829024
0.526300369 0.383446271 0.238369925
0.428064477 0.21195328 0.200071262
0.536702323 0.190798288 0.369679348
0.453990408 0.043408967 0.239679568
0.044007556 0.838908939 0.003465992
0.999350027 0.86674902 0.369777137
0.07043928 0.041214013 0.334800265
0.947106237 0.054494861 0.00332641
0.047247514 0.205880507 0.378790514
0.526058413 0.590031961 0.126404278
0.475386304 0.605584209 0.496913431
0.578834161 0.77824673 0.463693436
0.46387213 0.80960032 0.132543039
0.555501177 0.944672182 0.508907955
0.957893918 0.162895961 0.253996096
0.002821776 0.133279894 0.119937694
0.930039659 0.959624706 0.084643818
0.051748825 0.94680298 0.253333404
0.951952728 0.794387009 0.128006268
0.485519528 0.910208665 0.384084334

0.526244846 0.883024948 0.250221138
0.427968954 0.712299098 0.211186451
0.535176431 0.688528654 0.380416353
0.446950167 0.543971054 0.248760187
0.041632018 0.337071795 0.50349167
0.00735483 0.368751408 0.869379404
0.056415153 0.543465288 0.834728902
0.947141698 0.552986038 0.503135321
0.036133524 0.706075823 0.878017
0.51348393 0.079572237 0.621188718
0.473356713 0.122558839 0.98531629
0.575730586 0.297019104 0.950131342
0.467389649 0.300976726 0.620048408
0.552145835 0.461752797 0.994204901
0.941403385 0.661896584 0.752744579
0.993772178 0.632581086 0.619334855
0.928479112 0.458071259 0.58434897
0.05380493 0.448360601 0.752414651
0.951494233 0.293735195 0.628920071
0.502663413 0.421245798 0.867212657
0.520687112 0.384238063 0.727348726
0.425679695 0.20977392 0.701892493
0.54124396 0.200497306 0.870893142
0.453172914 0.045391772 0.746919663
0.04963831 0.837645084 0.5037326
0.004059904 0.86900701 0.86989356
0.072203552 0.043349618 0.83479586
0.949323649 0.052669439 0.503616666
0.047332869 0.206985577 0.877887617
0.497943302 0.565326417 0.630520212
0.476030489 0.623429548 0.995529237
0.574149456 0.802614322 0.963128902
0.473498353 0.790671985 0.633721892
0.535255653 0.959804163 0.002994539
0.960145478 0.163934391 0.753026963
0.00118778 0.133151421 0.619329475
0.933970472 0.958253416 0.585031575
0.058053598 0.948484071 0.753633904
0.961627159 0.795355817 0.628633871
0.491981835 0.924763638 0.872949675
0.533000395 0.881530294 0.742556261
0.432091672 0.700158733 0.71575178
0.540180546 0.706213807 0.885855974

0.392998412 0.540770361 0.782290276
a = 7.784Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C Mg H O
96 1 158 80
x y z
0.013993337 0.47998736 0.026070418
0.953485905 0.406478749 0.479807752
0.037389648 0.43050625 0.415189638
0.980675256 0.512392905 0.392806389
0.021420198 0.58005367 0.443510771
0.947669809 0.660169127 0.427780992
0.516521485 0.231315942 0.148653157
0.461496188 0.160850675 0.102215112
0.537134416 0.181973504 0.035886743
0.485515762 0.264826848 0.013558872
0.538299202 0.332902775 0.062847978
0.46042236 0.412410504 0.048334212
0.988089189 0.519749494 0.276515057
0.031042163 0.591800437 0.230126546
0.952407801 0.568024941 0.164744961
0.015211398 0.487358192 0.142587082
0.974492461 0.418676301 0.192511038
0.051700264 0.339535321 0.176403808
0.481913843 0.271046282 0.399975618
0.539402734 0.341677641 0.35404095
0.462801892 0.321515779 0.287831201
0.514435988 0.238516565 0.265431975
0.463109358 0.170167377 0.314682809
0.539311251 0.090331179 0.299974133
0.012674697 0.979853934 0.027572193
0.970045725 0.90773981 0.480775025
0.049308117 0.931655223 0.415567678
0.986193995 0.012348582 0.3937844
0.026354599 0.080870055 0.443762081
0.947827408 0.159567788 0.427543748
0.513151108 0.729349117 0.149901336
0.459885723 0.659437806 0.102798365
0.536155419 0.682333647 0.037032492

0.483161229 0.765834366 0.016676396
0.533881227 0.832648354 0.066887668
0.458190909 0.912684117 0.052644334
0.987659907 0.020345185 0.277502413
0.029479491 0.092243552 0.230831467
0.951219841 0.068231239 0.165529924
0.01397856 0.98735113 0.143856552
0.973283933 0.918982029 0.193961949
0.050555891 0.839817218 0.178060008
0.484182362 0.772557564 0.399679007
0.538310858 0.842922759 0.352895161
0.46248819 0.820920393 0.286937072
0.514503265 0.737747895 0.26576391
0.463727548 0.670450463 0.315666999
0.540151194 0.59065029 0.301235719
0.998913178 0.477684538 0.526666522
0.97071309 0.40869976 0.979015179
0.051916505 0.433087973 0.914171421
0.993524343 0.514681342 0.891927717
0.032622523 0.582248806 0.942940261
0.956376991 0.661992804 0.928587631
0.510327435 0.216444777 0.64864563
0.461963752 0.147399841 0.601129679
0.535842898 0.174444692 0.535362171
0.477561745 0.25770479 0.516382806
0.519563553 0.32280395 0.568526172
0.437429356 0.403707331 0.556437954
0.00458336 0.522369283 0.775589028
0.044919284 0.593564304 0.728451817
0.956762521 0.568729837 0.664800818
0.009627737 0.486477916 0.641856457
0.976747422 0.419579337 0.693464429
0.04490619 0.338431611 0.677149378
0.485603042 0.269046837 0.896978186
0.5310877 0.338552987 0.847855635
0.450430115 0.310860975 0.783342594
0.512914144 0.229047649 0.764297566
0.467644438 0.163758239 0.815803498
0.545353943 0.084659489 0.801360435
0.012469788 0.979591446 0.527466923
0.971422012 0.907934069 0.98092719
0.049898879 0.932063818 0.91566172
0.986586409 0.012724396 0.893890041

0.027103208 0.081150141 0.94396643
0.949599075 0.16023628 0.928075418
0.51793683 0.735276428 0.650045572
0.471528677 0.662183271 0.605395375
0.538216249 0.681854821 0.537661839
0.483892141 0.764324351 0.516052401
0.532714431 0.833455874 0.564533195
0.45595001 0.911829734 0.546790797
0.988418275 0.02003872 0.777500324
0.030341797 0.09196341 0.730934185
0.951889672 0.068169747 0.665634402
0.014879123 0.987494258 0.643736339
0.974422953 0.919042148 0.693768725
0.051564329 0.839988579 0.677552934
0.486744304 0.776398626 0.900861091
0.544628456 0.84644976 0.854647967
0.472611604 0.823337463 0.788473488
0.527777164 0.741042054 0.766898101
0.483187381 0.672587441 0.816619436
0.581204451 0.597508304 0.806517162
0.448266599 0.480356828 0.692383644
0.155964352 0.492648473 0.032919851
0.811058426 0.397165277 0.473928554
0.179637256 0.437953347 0.420819802
0.83928346 0.50442126 0.384043782
0.163123403 0.591623626 0.451158709
0.952248589 0.697821441 0.471848164
0.811079083 0.646625604 0.413070225
0.998431737 0.325891947 0.047250103
0.028660043 0.386633924 0.325841468
0.027391563 0.764179519 0.382112025
0.658464051 0.238321781 0.155890347
0.318291388 0.153927817 0.099430734
0.68004635 0.186602658 0.039244107
0.343823679 0.259893019 0.006455709
0.680638769 0.343680732 0.066416224
0.479270838 0.452677997 0.09075516
0.320497497 0.395689794 0.040211241
0.489634729 0.077693009 0.170407095
0.509982981 0.133374684 0.445467503
0.528322987 0.514445291 0.999001505
0.845903267 0.506662054 0.282664304
0.173148028 0.602988048 0.225653228

0.809674869 0.559258034 0.168548995
0.156951927 0.497222728 0.134979586
0.832481888 0.405744876 0.198569791
0.050314694 0.301833611 0.220412175
0.187446648 0.354457751 0.16096421
0.000781824 0.673812602 0.298822241
0.965325926 0.613393638 0.076019049
0.972909318 0.234926156 0.131233038
0.339300873 0.262296934 0.405358762
0.682347884 0.347963077 0.351290546
0.319891275 0.316836533 0.291230059
0.656106167 0.243604371 0.258240786
0.320914537 0.159349176 0.319229178
0.52707423 0.051540534 0.343397727
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0.514439925 0.421070128 0.422719957
0.493133077 0.366772397 0.199279724
0.466241391 0.987035686 0.252793577
0.154530058 0.993368401 0.034379955
0.828036157 0.89687316 0.475999924
0.192028588 0.940438195 0.419288948
0.844422147 0.002312826 0.386212317
0.168344621 0.094104866 0.449821483
0.94661324 0.196992782 0.471568551
0.812895779 0.14386916 0.411425998
0.000859002 0.825700595 0.04937088
0.036234901 0.886752873 0.32674492
0.022918928 0.264603609 0.382371625
0.655492861 0.737725668 0.156291264
0.316758639 0.652010573 0.099674694
0.679123874 0.687842885 0.040558482
0.341546802 0.760730663 0.00918692
0.67613904 0.843377715 0.071310266
0.469324496 0.950737223 0.096465982
0.32002556 0.896909235 0.040776809
0.490896061 0.576918019 0.170892032
0.5069327 0.634483443 0.451115468
0.531459015 0.016474468 0.006020206
0.845711579 0.006941236 0.284235523
0.171553918 0.10348283 0.226231834
0.808460108 0.059632692 0.169043743
0.155792043 0.997178524 0.136381368
0.831338669 0.906120887 0.200315197

0.048870265 0.802202398 0.222105662
0.186399781 0.854796329 0.162835734
5.15712E-05 0.174442899 0.299280545
0.96568 0.112947366 0.076582074
0.972909022 0.735207591 0.132595522
0.341893317 0.764290492 0.406188
0.681501039 0.849790783 0.349953397
0.319557764 0.815997142 0.290266991
0.656098126 0.742796563 0.258300755
0.321388188 0.659511779 0.319866032
0.527136796 0.552357886 0.34488084
0.678830289 0.606481496 0.29016298
0.511158068 0.926343449 0.420671327
0.491206848 0.865441723 0.19821798
0.469132749 0.487424649 0.253580028
0.141016163 0.488622385 0.533393704
0.828553217 0.398443109 0.973999005
0.194328543 0.440759574 0.918830835
0.852616537 0.506244215 0.88254551
0.174335176 0.594551108 0.950079855
0.966925948 0.699864574 0.972580591
0.817869953 0.648014566 0.916621188
0.981773263 0.325074424 0.548932805
0.051197228 0.387511009 0.825975027
0.027654902 0.765498465 0.881082343
0.652675341 0.228956609 0.654108892
0.318827744 0.138141424 0.598103804
0.678930743 0.181251349 0.538331369
0.336198083 0.250361933 0.50825793
0.661108014 0.33486079 0.5755592
0.32818594 0.389287757 0.522157294
0.536135831 0.447758704 0.53203394
0.500689734 0.066850661 0.669005978
0.510655309 0.135041686 0.947894848
0.862614955 0.507453747 0.781054999
0.187271909 0.603678108 0.721412331
0.815670968 0.562146544 0.672930608
0.149364641 0.492757667 0.630171348
0.837161951 0.409076665 0.705701851
0.043692884 0.301512752 0.721573768
0.178446283 0.351648454 0.659033707
0.015056596 0.674959342 0.79766013
0.959461805 0.612395191 0.575640072

0.962527341 0.235045528 0.631937292
0.343594553 0.258713516 0.903924669
0.674029258 0.348541821 0.843383838
0.308187959 0.301497004 0.789143092
0.654726357 0.237424331 0.757016769
0.325764051 0.152125235 0.821145753
0.532137664 0.045470374 0.844473
0.683876594 0.101280564 0.790566185
0.497159675 0.421971424 0.914535914
0.465569144 0.340334651 0.689795393
0.475069725 0.981948734 0.753501861
0.154396788 0.992876312 0.534108469
0.829402296 0.89628412 0.97636646
0.192591501 0.941022378 0.919341323
0.844787826 0.002810985 0.886368574
0.169039172 0.0940302 0.950314538
0.950361594 0.197593781 0.972222342
0.814147711 0.145108714 0.912487923
0.998328278 0.825291043 0.549204953
0.036505431 0.887412218 0.826597788
0.027392177 0.265173365 0.883011334
0.660354899 0.746301219 0.655796472
0.328834404 0.648226656 0.604154051
0.681555063 0.687476341 0.53926329
0.34223927 0.758288704 0.508654306
0.674759128 0.845256531 0.569309002
0.458470085 0.951379531 0.589625074
0.320678896 0.894755378 0.531572728
0.571175487 0.606405836 0.680429492
0.508344788 0.639403156 0.947911069
0.537306634 0.014616946 0.500356753
0.846651087 0.006323454 0.784215341
0.172352593 0.103092157 0.726390857
0.809293283 0.059088345 0.669335848
0.156645702 0.997200172 0.6360941
0.832542743 0.906301666 0.700127054
0.051642532 0.802498973 0.721570561
0.186736071 0.855066262 0.661644421
0.000962425 0.174249622 0.799388005
0.965163518 0.113016929 0.576822891
0.973348628 0.73517471 0.632212303
0.344032795 0.769064502 0.90633521
0.687905594 0.853609224 0.85310535

0.329513244 0.817581142 0.790976286
0.668738437 0.747899983 0.757764715
0.341657315 0.655659938 0.817239818
0.54172258 0.553272436 0.845525971
0.719755104 0.620103803 0.813427762
0.510756959 0.928394379 0.922770064
0.495262491 0.867611451 0.69926456
0.039675807 0.337406511 0.002190244
0.988344106 0.366564341 0.369062943
0.069915177 0.539978426 0.334884507
0.950431417 0.553608382 0.00242295
0.04678388 0.705208943 0.378434928
0.52426067 0.087930066 0.124291351
0.477687467 0.112141638 0.489212408
0.564503569 0.289464202 0.458725488
0.46513263 0.307893991 0.124970602
0.379049862 0.435066199 0.613076691
0.959529957 0.662150244 0.253710305
0.003090072 0.632828249 0.119613598
0.930059065 0.459053249 0.083983981
0.052997593 0.446128541 0.252873087
0.952620313 0.293825742 0.127455737
0.479792911 0.415557646 0.377425131
0.524439744 0.385687282 0.243696965
0.427315648 0.214058185 0.20640428
0.539047777 0.195912924 0.376192461
0.450856148 0.046189375 0.247958885
0.043791688 0.837815354 0.004568609
0.998497557 0.867027631 0.370266065
0.070973617 0.041471124 0.335386522
0.947489808 0.053321992 0.003999093
0.047139415 0.206259397 0.379087086
0.523650975 0.586544378 0.124565224
0.472542178 0.617048582 0.4952735
0.57087084 0.790805212 0.457346753
0.457945755 0.805787525 0.12772179
0.554114775 0.955535025 0.496706559
0.958196016 0.162801865 0.254298877
0.002964125 0.132737405 0.120187776
0.929212665 0.958659851 0.085416841
0.052918829 0.946938545 0.253942192
0.952074628 0.794000844 0.129008357
0.47569657 0.916067385 0.374474498

0.523058873 0.885105495 0.24245994
0.426796086 0.710448083 0.207531276
0.539186937 0.696525213 0.376658523
0.452706836 0.546321249 0.24900372
0.017674008 0.334423078 0.502990881
0.00143853 0.369163394 0.868135744
0.084631137 0.542673441 0.834097425
0.937049035 0.551776408 0.502652467
0.048680249 0.706698787 0.87763669
0.53105774 0.075643349 0.62224619
0.475646778 0.1171751 0.992251392
0.571903634 0.29070265 0.954389432
0.441420896 0.288930737 0.626962804
0.538992642 0.454984503 0.99357014
0.980346167 0.665385984 0.751648348
0.00342898 0.632326398 0.61839442
0.914875118 0.458657812 0.584993978
0.074233263 0.449960875 0.75004486
0.937747945 0.293399552 0.629771308
0.461392608 0.410027288 0.868859671
0.492594116 0.37024824 0.732667294
0.428341716 0.196471047 0.70704228
0.545384254 0.193114936 0.875794411
0.458931539 0.041095671 0.748672338
0.040319058 0.837013675 0.504232956
0.999327119 0.867567113 0.870208959
0.071505641 0.041382158 0.835456639
0.947648692 0.053277976 0.503941275
0.048472012 0.206497214 0.879335807
0.552559441 0.596273424 0.63196195
0.476976177 0.618716859 0.992002011
0.570988482 0.79474225 0.959099097
0.45664814 0.809179711 0.626231924
0.547757275 0.957507951 0.001211845
0.959019079 0.162473511 0.75447464
0.002108063 0.133022377 0.620379145
0.929497307 0.958707846 0.585423219
0.054048992 0.946724518 0.75389693
0.951742589 0.793905681 0.628959468
0.479519243 0.919066898 0.876207157
0.533168289 0.886383745 0.743130905
0.435348134 0.716202615 0.708827505
0.543052952 0.700728657 0.879374043

0.555731024 0.56135151 0.746471208
Mg-Cell-Mg chair conformer co-ordinates:

a = 16.352Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C H Mg O
132 220 2 112
x y z
0.272526473 0.457212134 0.031377108
0.252542433 0.382714773 0.488201717
0.299855841 0.409222427 0.427173854
0.266048923 0.48552281 0.399717622
0.275988436 0.556090591 0.449079492
0.237111369 0.633204633 0.430229124
0.268542244 0.493392446 0.283199124
0.278189453 0.568089598 0.238193995
0.24278284 0.543459027 0.171943337
0.275183531 0.465152064 0.147105947
0.263603647 0.395276006 0.195994304
0.297780394 0.316245991 0.175204059
0.482618071 0.254458984 0.39830823
0.494773409 0.316654442 0.343241109
0.469735558 0.273441876 0.280089844
0.512825525 0.199582854 0.264803248
0.490498207 0.140507035 0.321348107
0.53087383 0.061830752 0.315893121
0.275433132 0.95624505 0.034781993
0.251886181 0.883233413 0.488262884
0.289264038 0.907464903 0.422882029
0.259937337 0.988725996 0.401143924
0.277121334 0.056959485 0.451607774
0.237861699 0.135035996 0.435758308
0.262982458 0.998636191 0.284962401
0.284087375 0.070379206 0.238333331
0.247906855 0.045537494 0.17269125
0.27758229 0.964342871 0.151215526
0.257992816 0.896306331 0.201571878
0.29485596 0.816702593 0.186493442
0.497893601 0.750678821 0.415663296
0.523657076 0.821940181 0.369491299
0.486519664 0.799351735 0.303662411

0.51158902 0.717477074 0.281437233
0.488653293 0.650060254 0.331221056
0.525288515 0.572371497 0.311610109
0.266464889 0.455558219 0.534291148
0.252233578 0.384757679 0.985497503
0.286526907 0.408438567 0.919286243
0.257496933 0.490115534 0.89827589
0.277586938 0.558756122 0.947983287
0.240243905 0.637981028 0.932431576
0.527366236 0.217871395 0.650574192
0.519354495 0.149951538 0.599905002
0.540661057 0.184164774 0.532786896
0.493809327 0.254606268 0.5144009
0.515269543 0.319986789 0.567102665
0.47697075 0.398610402 0.555715328
0.257811825 0.496830468 0.782404897
0.27611889 0.568978261 0.735949867
0.238470051 0.543907244 0.671158871
0.267853498 0.463024312 0.649663038
0.250939328 0.394338752 0.699703113
0.289581561 0.316329286 0.683068213
0.491102618 0.241525394 0.90039573
0.520697112 0.313912743 0.856625507
0.489850941 0.295139547 0.788639397
0.520026481 0.214131812 0.767298754
0.491724774 0.144975018 0.815237783
0.525426785 0.064157629 0.799267845
0.272563624 0.954955836 0.535043184
0.256436292 0.883410718 0.988894579
0.288472315 0.907439862 0.921941163
0.258126498 0.988440963 0.900756833
0.277063099 0.057135234 0.950561303
0.238322291 0.13561564 0.934964508
0.506925974 0.70368657 0.665314119
0.479823617 0.634465363 0.618075566
0.514408642 0.65724344 0.55171097
0.493299048 0.741777027 0.531699755
0.516656217 0.807856832 0.582393673
0.47830374 0.886321488 0.567170606
0.259305843 0.997363825 0.784527312
0.282804243 0.06850954 0.737949085
0.24765193 0.045015684 0.671970043
0.274640549 0.962520783 0.651335003

0.251512478 0.894820921 0.701303895
0.286410549 0.814304965 0.68637283
0.487428233 0.745573556 0.914978499
0.520115944 0.814713997 0.869039885
0.485051709 0.79543545 0.802395604
0.507520266 0.711068779 0.781720717
0.480771873 0.644051686 0.831353503
0.517445339 0.564145264 0.817945531
0.735246844 0.456484969 0.036516371
0.718461345 0.384001919 0.490242762
0.754244722 0.406268383 0.424136193
0.729149609 0.489211405 0.402917846
0.754291176 0.556779136 0.45271042
0.721608336 0.638471048 0.437953163
0.729614629 0.496618404 0.286530008
0.752748538 0.567930518 0.23990009
0.712776301 0.545792206 0.175015796
0.737592117 0.462984105 0.152581131
0.717693395 0.3946212 0.202519908
0.75234137 0.314559797 0.185214765
0.736952367 0.954719386 0.035529652
0.72539944 0.8852447 0.490212415
0.762199968 0.909710955 0.424315612
0.730083475 0.98842864 0.399801962
0.745304045 0.058130324 0.448678694
0.711632682 0.138148329 0.430746244
0.731803462 0.995492069 0.284094744
0.750252519 0.068098731 0.237926649
0.710555521 0.044109849 0.17343507
0.739635778 0.963109456 0.151052235
0.723838433 0.894256642 0.20110025
0.760984404 0.815836453 0.18332626
0.745150304 0.454767936 0.536545686
0.717295138 0.384196276 0.989898052
0.755532904 0.409456242 0.924939017
0.72613972 0.490451883 0.902788532
0.743386683 0.558467819 0.953332676
0.707460499 0.63779221 0.936493775
0.732385258 0.498818861 0.786704887
0.750641712 0.571895876 0.740884392
0.716402096 0.547220312 0.674606312
0.748832501 0.467397441 0.652725084
0.734869597 0.398362127 0.702976497

0.779216363 0.323426952 0.687404222
0.739406273 0.959444548 0.535456713
0.719372 0.881912845 0.989620681
0.757278934 0.906822665 0.9247429
0.730450328 0.98851909 0.902326264
0.74622993 0.056804517 0.952752937
0.710801973 0.136305791 0.935393675
0.737495427 0.998564004 0.787192603
0.760770378 0.070027503 0.74131822
0.715165807 0.046482767 0.678923214
0.742785172 0.966770311 0.652438711
0.724549891 0.897098244 0.701868324
0.758729184 0.816616576 0.6855395
0.340386378 0.469106672 0.037617903
0.185669878 0.370965606 0.477829879
0.365155271 0.426709532 0.440564128
0.199927162 0.470868385 0.388604049
0.342127229 0.572460638 0.459836888
0.23275839 0.670718191 0.473901727
0.174277637 0.615244499 0.411447084
0.265380542 0.300862613 0.052164136
0.356640127 0.350719181 0.364809105
0.278019897 0.739334562 0.388111227
0.526412943 0.132836769 0.44430851
0.203082412 0.470057858 0.290546926
0.344926487 0.588496515 0.23336376
0.174912636 0.531511701 0.176280597
0.341985421 0.479098201 0.137323896
0.197970076 0.380306936 0.208542334
0.30619738 0.279555369 0.21873
0.358263144 0.332516816 0.151459319
0.258741312 0.648596282 0.306222678
0.248286765 0.591103486 0.084045605
0.249967044 0.21102767 0.137208848
0.416575756 0.234605831 0.406923329
0.561348486 0.339356851 0.342163212
0.403046843 0.251983974 0.282278852
0.580615327 0.213837169 0.262864723
0.422944263 0.126413098 0.324741867
0.510386038 0.018879629 0.354953168
0.598150905 0.078785188 0.318586958
0.477851244 0.308733787 0.188660172
0.504787568 0.964148911 0.259067224

0.343136319 0.970226283 0.040769208
0.183890668 0.873132724 0.483789174
0.357206393 0.915569745 0.426724368
0.192760912 0.978722781 0.392282043
0.344569209 0.071724958 0.457536854
0.237934577 0.172492034 0.479859051
0.173212704 0.117368932 0.420914458
0.275761946 0.802527987 0.056502944
0.282097751 0.862819485 0.33418494
0.278978055 0.241795148 0.393394881
0.499838043 0.615751789 0.462334038
0.195080595 0.986447778 0.290823643
0.351906255 0.08166602 0.234085002
0.179902431 0.036084703 0.176756436
0.34499084 0.973845732 0.143562295
0.190310137 0.882675312 0.206252859
0.290890114 0.77838697 0.230306619
0.360799262 0.83166779 0.174179637
0.264965611 0.151925231 0.306349923
0.254316366 0.089721399 0.08378039
0.254610384 0.71352079 0.140820994
0.429993528 0.742631805 0.42135821
0.591735939 0.828400059 0.365869232
0.418637705 0.795330836 0.307345302
0.579489878 0.724159647 0.275451157
0.420979057 0.638386821 0.335686281
0.516542259 0.527703516 0.352139782
0.592293688 0.589292905 0.305252799
0.503622764 0.900344357 0.441776648
0.502481639 0.835853752 0.214512953
0.333185384 0.472533584 0.542333733
0.184326405 0.372027818 0.982440435
0.354639916 0.416242578 0.92121706
0.18997444 0.481124178 0.891038332
0.345356458 0.572455933 0.952434594
0.241399103 0.675278556 0.976736993
0.175375768 0.622258478 0.917432243
0.262139272 0.301037617 0.558511957
0.276701903 0.362361178 0.831089905
0.27692473 0.742519037 0.887101388
0.592800737 0.240365074 0.659917294
0.453422675 0.124606109 0.600241828
0.606874676 0.208017707 0.531345078

0.426397547 0.237710128 0.513106171
0.58275551 0.335163184 0.56986823
0.475333256 0.431555115 0.602042766
0.413165199 0.382335484 0.538511944
0.512458232 0.50326513 0.513452739
0.190170903 0.483815667 0.789555026
0.343678969 0.582192723 0.731151507
0.170567628 0.534923045 0.676054578
0.335071321 0.473085586 0.641165694
0.183639347 0.379300218 0.706138334
0.291956571 0.279478582 0.727328974
0.353219697 0.33296251 0.66569188
0.261198261 0.651048744 0.80365565
0.242190716 0.588148094 0.582040044
0.252861353 0.210910509 0.639780866
0.422927646 0.231818559 0.901559917
0.588820027 0.321272542 0.857046927
0.421666055 0.287219902 0.78852256
0.588118415 0.221349541 0.765274612
0.423678615 0.134794471 0.815957022
0.531400401 0.031188787 0.845149771
0.587436993 0.078791061 0.777926767
0.502454822 0.388382863 0.926025392
0.502016377 0.346453617 0.702399911
0.482682222 0.95863438 0.761815948
0.340176572 0.968708129 0.54092259
0.188605887 0.868756907 0.986886889
0.356610376 0.915732102 0.922587232
0.190673978 0.978357596 0.893173434
0.344735934 0.071907302 0.95467584
0.237775086 0.172320169 0.979460969
0.173902182 0.118825324 0.919192587
0.264777184 0.800527545 0.556375249
0.274723567 0.86204267 0.833490604
0.273952826 0.240862796 0.889715018
0.574655439 0.710527432 0.671633974
0.41168741 0.627879625 0.615709832
0.582194289 0.658022682 0.553226633
0.426313384 0.738442999 0.52262108
0.584311696 0.820143962 0.586312708
0.483512547 0.924796594 0.611607456
0.411832258 0.868123111 0.558628939
0.495550472 0.552096248 0.685838068

0.191276523 0.987872981 0.79072052
0.350674346 0.078225004 0.734848855
0.179521086 0.03840584 0.67481883
0.342153454 0.969629339 0.644397034
0.183538279 0.883522675 0.704960437
0.281079801 0.775892625 0.730072883
0.352280033 0.827471431 0.674013109
0.266109621 0.150665623 0.805342416
0.256197797 0.090182337 0.583683648
0.247648889 0.711730925 0.639509818
0.419456574 0.7407062 0.917875103
0.587975515 0.817140076 0.867486147
0.417092412 0.793028774 0.804284441
0.574879382 0.714659004 0.774478119
0.412876568 0.632955335 0.832304568
0.508259108 0.525440014 0.861158346
0.584184483 0.579425708 0.809326427
0.511834264 0.895158714 0.936411124
0.501269298 0.839286275 0.714107964
0.489823454 0.462854521 0.766013823
0.802889054 0.469218784 0.043560642
0.6505556 0.377778085 0.487029998
0.822309302 0.411587856 0.427266456
0.661626865 0.483812142 0.39621476
0.82238867 0.566477428 0.455822113
0.726772212 0.676129001 0.482108629
0.655912308 0.627282018 0.424470527
0.729896616 0.301492171 0.057441308
0.74301249 0.361459454 0.335570811
0.761608602 0.740437744 0.391556649
0.661896546 0.486920318 0.293368477
0.820634272 0.574899732 0.234220613
0.644990201 0.540674051 0.180844782
0.804847142 0.470024979 0.143985065
0.650128876 0.382655028 0.208997064
0.753114529 0.27703683 0.229222353
0.816608479 0.329269324 0.168288131
0.745385662 0.651054654 0.308734404
0.720078454 0.590803013 0.086196547
0.712047448 0.211213356 0.140370969
0.804585238 0.968293019 0.042257899
0.658097505 0.868323601 0.485181944
0.829979757 0.921843912 0.429519177

0.662974314 0.975912073 0.390965428
0.81181603 0.071090388 0.459052016
0.70919747 0.174862094 0.475054856
0.648753085 0.124472644 0.411321302
0.73434205 0.800064368 0.057708728
0.757609197 0.863211246 0.335977501
0.753125595 0.242200275 0.388725806
0.664369718 0.981506276 0.290710421
0.817918194 0.07948653 0.231728695
0.642869012 0.034987429 0.179992474
0.806690404 0.973507609 0.14177072
0.656876608 0.879727282 0.209150916
0.76413253 0.778805442 0.227397809
0.8244494 0.832347524 0.16513708
0.74087311 0.151558316 0.306268478
0.715907683 0.088764516 0.084403585
0.720137885 0.710930139 0.140788501
0.813355928 0.46253198 0.541743926
0.64970791 0.370438044 0.984426527
0.823314225 0.419268697 0.930758073
0.659075983 0.480668059 0.893438299
0.810792965 0.571732929 0.960264007
0.708641241 0.67614777 0.980151317
0.642730689 0.623528473 0.921184479
0.741204666 0.303456768 0.55871664
0.754175368 0.365409823 0.836144357
0.749480777 0.74104699 0.891782027
0.664924934 0.482169151 0.791382629
0.818456803 0.586146617 0.737742506
0.648383911 0.537035162 0.676968547
0.815700278 0.480252209 0.643135315
0.667981054 0.379468223 0.708104322
0.781544876 0.286434024 0.731582623
0.843177006 0.344561805 0.672378106
0.732684612 0.652928353 0.809152024
0.727219585 0.592110656 0.585924994
0.741468303 0.215104059 0.646549161
0.805843185 0.978464302 0.542636703
0.651797074 0.867525369 0.984601646
0.825117285 0.914760799 0.930175358
0.663788382 0.979899484 0.891257635
0.813358852 0.070308592 0.960986567
0.707958236 0.172984897 0.979691651

0.647628767 0.122470081 0.916415867
0.741365955 0.804145099 0.558481644
0.751846042 0.863156981 0.835326078
0.753153399 0.240823953 0.892864022
0.669739798 0.988736841 0.793071075
0.828402231 0.076303452 0.733790823
0.648994656 0.033656133 0.69118113
0.809433683 0.975214172 0.641816205
0.657165823 0.885723909 0.70942135
0.755738345 0.778502597 0.729405871
0.823960906 0.829955352 0.670925519
0.750386485 0.152284059 0.811080117
0.662851194 0.113882947 0.620556828
0.720677835 0.713513102 0.639066665
0.492127059 0.111294442 0.202292953
0.477342137 0.63672543 0.216287744
0.490626742 0.228785319 0.99398093
0.489487929 0.737294517 0.008919449
0.431520723 0.43683756 0.271090066
0.582672242 0.02529433 0.535848019
0.288438857 0.315787257 0.008587039
0.296277898 0.345081823 0.381081573
0.308964825 0.512544696 0.340813278
0.242037413 0.530998035 0.008796502
0.286584315 0.680271396 0.383294474
0.527359353 0.113454527 0.49052473
0.521900577 0.28791681 0.452745928
0.526132279 0.446108585 0.510092125
0.234714342 0.630641031 0.263408832
0.264786276 0.609540675 0.128098931
0.233354798 0.436847624 0.089635925
0.307844697 0.425879095 0.253246481
0.242393553 0.270369637 0.132325551
0.446089447 0.380981559 0.35088441
0.481302554 0.337023846 0.230183401
0.481001873 0.16911142 0.204178018
0.52211286 0.181074346 0.379716676
0.509691503 0.024905224 0.254632729
0.295215474 0.815763919 0.011518957
0.26414936 0.843080131 0.377651634
0.301475269 0.018786561 0.343381993
0.242470043 0.028923041 0.011548903
0.282388081 0.181672503 0.38639038

0.480094766 0.597237573 0.505943406
0.537656238 0.767814167 0.474145897
0.515498016 0.928776802 0.514032179
0.249955508 0.14116563 0.260141561
0.271772412 0.109830087 0.127341254
0.236876423 0.935401051 0.093072478
0.29385275 0.924764609 0.261990839
0.250892368 0.773216227 0.135408497
0.494336156 0.894258135 0.392887016
0.514730175 0.861376373 0.256581965
0.471966515 0.696650427 0.221240978
0.524304047 0.674787723 0.39269662
0.488865562 0.540520185 0.253085067
0.283585983 0.312426762 0.513614971
0.259161778 0.343988945 0.875129191
0.297610587 0.518564842 0.84009237
0.233136604 0.526433274 0.507114625
0.286527437 0.683477768 0.883378769
0.570546468 0.088749422 0.612727045
0.523820027 0.261045878 0.962077449
0.485232454 0.286485304 0.628288128
0.239557347 0.637427694 0.759574742
0.261838834 0.607527579 0.625152034
0.2257338 0.43526584 0.591690731
0.288744849 0.423222267 0.75947227
0.241366299 0.269094003 0.635847414
0.489997873 0.386881421 0.879949244
0.519386612 0.362220333 0.747054877
0.48665956 0.187672804 0.706019358
0.521950278 0.168546875 0.87860268
0.471369055 0.016182251 0.756840761
0.284056689 0.811849399 0.510931548
0.260220617 0.842738001 0.877973362
0.298522065 0.017649754 0.842747325
0.240251892 0.028120527 0.511531482
0.284795855 0.182353348 0.886643418
0.509794322 0.561202478 0.6392175
0.524048809 0.764454488 0.975300932
0.481922919 0.780538057 0.643558741
0.248433502 0.139246651 0.759996166
0.275473549 0.108739897 0.627102734
0.233585242 0.934219684 0.592974844
0.286664001 0.921512704 0.762451017

0.241662997 0.771117441 0.635181412
0.496420678 0.891546377 0.89091863
0.517839244 0.85812994 0.758312871
0.465757468 0.685016353 0.723129294
0.512000399 0.668867675 0.8941121
0.4787284 0.521083488 0.7640148
0.753062486 0.31558902 0.013743835
0.725774215 0.342418929 0.379403115
0.770467793 0.515387944 0.344128862
0.704499688 0.529932617 0.012877768
0.768827106 0.681311001 0.387804984
0.724575429 0.640632838 0.263668899
0.739567233 0.609168696 0.129668706
0.695268152 0.436154998 0.094489617
0.756702584 0.421235066 0.262489586
0.702795511 0.270088446 0.137320382
0.756257917 0.814089949 0.013518514
0.741791957 0.843754589 0.379990131
0.771669695 0.016284661 0.342000689
0.705519119 0.027677829 0.01145824
0.763643301 0.183529441 0.384966741
0.717417625 0.13815054 0.262407545
0.733023583 0.108647821 0.128072976
0.697409152 0.93450634 0.093519253
0.763639635 0.922860122 0.260371184
0.711091982 0.769783571 0.1365581
0.749042176 0.310868373 0.511229598
0.734029055 0.345297385 0.879042663
0.768893488 0.520087421 0.845671627
0.719380607 0.531114329 0.514100435
0.7555244 0.681656761 0.88723002
0.713103267 0.640073186 0.763918078
0.740882119 0.612634206 0.630111015
0.706985034 0.436431459 0.595447562
0.76890106 0.428231221 0.763692463
0.736576741 0.274513049 0.638585588
0.765388207 0.820097561 0.515308241
0.733474255 0.843412894 0.878736982
0.776440765 0.015245892 0.845820436
0.703285353 0.028812287 0.507201107
0.762989409 0.182289049 0.889651142
0.733716909 0.143273332 0.764811138
0.723932512 0.110619819 0.632797608

0.698397726 0.942235525 0.593539095
0.76469172 0.92363962 0.761718541
0.711415589 0.772702916 0.635826167
Mg-Cell-Mg boat conformer co-ordinates:

a = 16.352Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C H Mg O
132 220 2 112
x y z
0.274339306 0.45624614 0.032862426
0.242280251 0.382996685 0.489346388
0.293028433 0.407700451 0.429541967
0.263046641 0.485661515 0.401427418
0.27577489 0.556380905 0.450432458
0.239386679 0.634694258 0.430997102
0.266742481 0.492102664 0.28472005
0.278744629 0.56677319 0.239708446
0.243970016 0.542626244 0.173189237
0.276369954 0.464076776 0.148804069
0.263003529 0.393867464 0.197191445
0.298123335 0.315229273 0.176312977
0.48110467 0.258956765 0.402605951
0.491058305 0.319656067 0.346392182
0.466846947 0.274720682 0.283691907
0.510890676 0.200949519 0.270186223
0.489869399 0.143710689 0.327857624
0.530316357 0.06480883 0.324104066
0.275780968 0.955912776 0.034549675
0.250331121 0.881361344 0.487348153
0.28873653 0.90617351 0.422381686
0.259697375 0.987572875 0.400721185
0.275971393 0.055552902 0.451454555
0.236580333 0.133487133 0.435619517
0.263281468 0.997655087 0.284745082
0.283825403 0.069559712 0.238250683
0.247338405 0.044634559 0.172733963
0.277777683 0.963866233 0.151002961
0.258728732 0.895638846 0.201258077
0.295937661 0.816280122 0.185970052
0.499668777 0.743993688 0.41250621

0.524371968 0.817413545 0.367869941
0.487485164 0.79748504 0.3017065
0.512084823 0.716694918 0.277001088
0.49082558 0.647489996 0.325816858
0.527673656 0.57098639 0.303620555
0.257665948 0.455087754 0.536159496
0.254223808 0.383218144 0.987378622
0.281221444 0.406347172 0.919223054
0.250884961 0.488197227 0.899974667
0.27512174 0.556692175 0.948920029
0.238722678 0.636763746 0.934422209
0.553620639 0.226619621 0.652169067
0.532112238 0.158441539 0.602222846
0.551005751 0.191260496 0.534431665
0.500651635 0.260218484 0.519002797
0.523371004 0.329987289 0.568638764
0.449690312 0.375702487 0.588936552
0.240770065 0.500307139 0.784621414
0.270869034 0.567678833 0.736647867
0.233259623 0.545596373 0.671216764
0.250843832 0.45892992 0.651673982
0.215811371 0.395800531 0.701979231
0.236105738 0.307426103 0.694603574
0.456927602 0.258134723 0.893602902
0.51495058 0.325304668 0.860705127
0.496390507 0.317693175 0.789255203
0.514463493 0.232415787 0.766453003
0.467642642 0.163616827 0.808064792
0.495482675 0.07842719 0.799291022
0.269544333 0.952772033 0.534597889
0.256767803 0.883117037 0.988627746
0.287861967 0.907728826 0.921566979
0.254324349 0.987355851 0.900789058
0.273031022 0.056930751 0.949915654
0.228710219 0.13243606 0.935840378
0.505762708 0.703149198 0.663352749
0.481690658 0.630457767 0.61829728
0.516739492 0.650095239 0.551294032
0.494673689 0.733797365 0.528658535
0.516347812 0.802547006 0.577540975
0.479442933 0.881323687 0.559697019
0.250157332 0.993276835 0.784448681
0.26385678 0.066040144 0.737984955

0.230221266 0.040769617 0.671925604
0.266350247 0.963020577 0.650540301
0.249910653 0.893359496 0.699937337
0.291413753 0.81724151 0.682855768
0.484873815 0.76155185 0.910309147
0.516437512 0.828426048 0.861958989
0.479519805 0.805197479 0.796355686
0.504735428 0.720463764 0.77867957
0.481176627 0.655896065 0.8309985
0.520440794 0.577147831 0.820006934
0.733582105 0.45582444 0.034502152
0.733497205 0.381935024 0.487750344
0.765261534 0.406427097 0.42084495
0.735507578 0.487793709 0.400473227
0.756796614 0.555654352 0.450650451
0.720434475 0.635499801 0.436034499
0.733105808 0.497045868 0.284412403
0.75493089 0.568367099 0.237603472
0.713757759 0.54582981 0.173212119
0.738291804 0.46304788 0.150484404
0.719616271 0.394842975 0.200716694
0.753700588 0.314582435 0.183150684
0.734546451 0.954649905 0.035811819
0.724920834 0.88385113 0.490153194
0.761607378 0.908190073 0.424219041
0.730850814 0.98781592 0.400153801
0.747445409 0.056973097 0.449369704
0.716323363 0.138323559 0.431521323
0.731862594 0.995057771 0.284508635
0.750152736 0.067777959 0.2383859
0.710229739 0.043901172 0.173953879
0.738825308 0.962766569 0.151383041
0.723452312 0.893791699 0.201311177
0.76108405 0.815830666 0.182953959
0.754758489 0.453968686 0.534131738
0.713495372 0.383538099 0.988249415
0.7514632 0.407825678 0.923065178
0.723853258 0.48944662 0.900483634
0.741896661 0.557470826 0.951020773
0.70669832 0.637317854 0.934458759
0.733715572 0.495747927 0.784358379
0.753540322 0.568400464 0.738477215
0.721111214 0.543078086 0.671877934

0.756656499 0.464484614 0.650691916
0.742142375 0.394954924 0.700598487
0.790514923 0.321949199 0.687264926
0.739638863 0.957815987 0.53558514
0.718050493 0.881337366 0.990182815
0.754847989 0.906564353 0.925030787
0.725241151 0.987019569 0.902562251
0.739977033 0.055924509 0.952581662
0.702708632 0.134360585 0.934571367
0.731975319 0.997268518 0.787036081
0.756108785 0.069054967 0.741825756
0.71625535 0.04524904 0.677579581
0.742776689 0.964555166 0.652572511
0.722931782 0.895249961 0.701984497
0.758718167 0.815209617 0.6865653
0.342156377 0.469217003 0.038830008
0.175709693 0.374148386 0.477501131
0.357974516 0.422823386 0.444540023
0.196663707 0.473850018 0.390267095
0.342219894 0.570478534 0.461313948
0.236066008 0.672878593 0.474385997
0.176227672 0.618286885 0.412341343
0.273124671 0.298926123 0.052746119
0.348562854 0.351355414 0.365303007
0.281296877 0.739380251 0.387825589
0.530756068 0.139261759 0.44702394
0.200837843 0.470180595 0.291517268
0.345869837 0.58563008 0.235493774
0.176017397 0.531093638 0.176963649
0.343414838 0.477662699 0.139848596
0.196913629 0.378866661 0.208181329
0.304425947 0.277187664 0.219414897
0.359688653 0.332246614 0.154642737
0.260968866 0.648331534 0.307305206
0.250285531 0.590303208 0.085446935
0.251023857 0.210413638 0.136786757
0.415757847 0.236973958 0.41231258
0.557707321 0.34242225 0.344335137
0.400045958 0.253685235 0.285051437
0.578478766 0.21701318 0.268472174
0.422405141 0.129522402 0.332410347
0.510145996 0.023800327 0.364477168
0.597727979 0.081510082 0.326130274

0.479558819 0.30856167 0.191897398
0.505318863 0.964977799 0.268437827
0.343446081 0.970219474 0.040427023
0.182441249 0.87085958 0.482009438
0.35666929 0.913816967 0.426660884
0.192594742 0.977506808 0.391578394
0.343309528 0.070824542 0.45791482
0.235647917 0.170517541 0.479882368
0.172240457 0.115823026 0.420020993
0.276515355 0.802048221 0.055911692
0.282682868 0.861900325 0.33355495
0.276466213 0.240424347 0.393770838
0.505590189 0.602670048 0.464432638
0.19542837 0.984869165 0.290626411
0.351605262 0.081333091 0.233997557
0.179390088 0.034553704 0.177246651
0.345159864 0.974103059 0.143370937
0.191091856 0.881689108 0.206126216
0.292733933 0.778089791 0.229840462
0.361678636 0.831554937 0.173173282
0.264103304 0.15068464 0.306378437
0.253553253 0.088942283 0.083805416
0.255939764 0.712725214 0.140977896
0.431827826 0.734918154 0.418364726
0.592436533 0.824828985 0.364320201
0.419588235 0.793293399 0.305315887
0.579737504 0.723664402 0.269617541
0.423181538 0.634877637 0.330642806
0.522542766 0.526189622 0.344322915
0.59400958 0.58897743 0.294761186
0.507983345 0.897651231 0.439876565
0.500676165 0.84119124 0.214124789
0.324249295 0.466885538 0.547290513
0.186623257 0.367143682 0.987852943
0.349380506 0.414050165 0.9163233
0.182906594 0.479579343 0.895874703
0.343138604 0.569223184 0.951205198
0.241248615 0.673658692 0.978987444
0.173417724 0.622154122 0.920176478
0.242998331 0.301734046 0.560151732
0.254078992 0.360692993 0.832104794
0.275593427 0.741101904 0.888844001
0.612425987 0.218190623 0.675725175

0.464793809 0.139107205 0.605408073
0.617011733 0.214803631 0.530876855
0.434090649 0.238310925 0.520276128
0.568307721 0.374661045 0.544299607
0.397006186 0.356902677 0.556917312
0.467040956 0.442254678 0.585257227
0.427103395 0.302341955 0.664877259
0.173956502 0.501332391 0.794161377
0.338745825 0.570796817 0.73365323
0.165600892 0.545889816 0.674377027
0.317849542 0.456343771 0.647813018
0.148319294 0.397170235 0.705249749
0.207941296 0.272171561 0.735744196
0.303429913 0.309033354 0.698269315
0.263771938 0.653300109 0.802982777
0.246228172 0.589080726 0.582121089
0.216988668 0.210479777 0.639013531
0.39293311 0.261699415 0.877461136
0.579393813 0.314552894 0.870242404
0.429936193 0.322904807 0.782256816
0.581311961 0.228333919 0.77053275
0.400980623 0.161407434 0.797924274
0.472586495 0.041767654 0.841366666
0.563731995 0.084768903 0.79982155
0.49992617 0.398679865 0.930774205
0.519563434 0.378627396 0.709628572
0.472680689 0.981887 0.745199185
0.337032366 0.965993666 0.541870916
0.188951311 0.868187161 0.987005326
0.355931212 0.918067412 0.921798028
0.186710686 0.97500028 0.895013326
0.340320191 0.075241526 0.951947745
0.231097919 0.170279722 0.979898472
0.163406871 0.111780491 0.924671492
0.264582861 0.79875024 0.55569499
0.27590574 0.861431805 0.833245582
0.257298792 0.237894404 0.888544854
0.573392761 0.711846141 0.670416417
0.413636401 0.621220941 0.615406634
0.584733373 0.652830009 0.553976226
0.427752479 0.728925016 0.518978385
0.583893203 0.814710655 0.582800808
0.478185457 0.917769588 0.604960672

0.41459581 0.863432321 0.545499814
0.497508246 0.552872952 0.689069344
0.183114105 0.97707481 0.792893631
0.331041683 0.083151156 0.733899656
0.162390002 0.02669177 0.674995221
0.333635394 0.977148174 0.644042241
0.182598061 0.876227969 0.704383867
0.293984417 0.779501943 0.726553859
0.355088842 0.836176791 0.666742114
0.242112561 0.145764208 0.805730479
0.239561813 0.087120359 0.583893379
0.254171404 0.711171925 0.639765059
0.416780756 0.75479442 0.9123838
0.584302517 0.830516374 0.859599386
0.411483677 0.800212564 0.799937361
0.572200423 0.726221907 0.771431382
0.413399559 0.642275612 0.832546897
0.515488733 0.542272912 0.865365239
0.586249885 0.593285525 0.808208972
0.509231724 0.911540317 0.927272819
0.493815944 0.843206674 0.70662374
0.499557301 0.473768212 0.771878395
0.801440293 0.467670142 0.040653787
0.66557803 0.369447924 0.485199342
0.833426099 0.414787276 0.422078827
0.667894386 0.478912993 0.393918505
0.824617833 0.568586056 0.454663469
0.723256501 0.672713646 0.480414236
0.655171323 0.621811612 0.421889747
0.72623906 0.300806066 0.056024844
0.751575018 0.361181806 0.332417556
0.758517419 0.739276973 0.390998523
0.665523279 0.48695421 0.292055846
0.822698033 0.575613263 0.231109385
0.646056617 0.54048873 0.1797703
0.805361175 0.470234829 0.140998316
0.65221678 0.382987023 0.208233932
0.755574838 0.277411279 0.227286506
0.817518205 0.329060839 0.165140388
0.746363648 0.65088172 0.307023006
0.719390671 0.590674325 0.08430229
0.711628333 0.210873347 0.139644485
0.802093711 0.969769179 0.042109182

0.657543395 0.867509368 0.485347359
0.82948401 0.919119345 0.429101393
0.663626521 0.976478526 0.391592688
0.813988766 0.06830371 0.460098088
0.716274464 0.175631524 0.475691835
0.652766323 0.126596352 0.413097086
0.734449233 0.799798144 0.058065096
0.75590473 0.862097322 0.335766755
0.76099039 0.240826851 0.388280426
0.664378873 0.98166775 0.291453797
0.817792354 0.079342428 0.232100237
0.642568271 0.035173428 0.180642705
0.805805146 0.97312192 0.141729722
0.656571937 0.878781721 0.209419196
0.765661247 0.778807964 0.226851961
0.824008434 0.832963826 0.163846926
0.741881401 0.151102288 0.306706127
0.714097668 0.088476418 0.085027124
0.720190581 0.71077279 0.140451871
0.822674995 0.467588197 0.539120931
0.645599299 0.371865741 0.983423638
0.819315609 0.416299741 0.928628041
0.656957565 0.48072292 0.890365404
0.809413589 0.570207937 0.957616811
0.709063541 0.675770349 0.978139592
0.641635788 0.623767512 0.919747981
0.761091168 0.302993562 0.555446439
0.749383146 0.362564302 0.834612008
0.748591513 0.740008041 0.889455112
0.666306123 0.478792136 0.787792361
0.821452529 0.582526031 0.736436285
0.653163072 0.530938739 0.673459063
0.823636961 0.47915207 0.642328594
0.675621333 0.374043074 0.702816524
0.788287956 0.283952717 0.731217437
0.855612148 0.34537784 0.677520613
0.733830886 0.649774211 0.805890431
0.729136383 0.589450327 0.583804433
0.757080261 0.213865291 0.644062927
0.806155862 0.976318121 0.54289201
0.650677963 0.865550965 0.985543403
0.822733108 0.916432517 0.93002852
0.658526559 0.976516557 0.891863156

0.807085961 0.071248906 0.960051442
0.698209471 0.171008085 0.978697223
0.639896679 0.118598556 0.91497602
0.741073647 0.802469613 0.558332961
0.750239308 0.862670223 0.835781679
0.746036643 0.23973984 0.89303588
0.663938794 0.98686751 0.791774071
0.824180508 0.077957787 0.737783487
0.649083006 0.034971952 0.686331222
0.809506321 0.971453462 0.642336363
0.65531571 0.883289309 0.70816508
0.755751904 0.777368259 0.730567602
0.824116937 0.829590779 0.672613047
0.740895816 0.151588336 0.810010924
0.671711881 0.114961302 0.617449414
0.723055799 0.711495965 0.639801804
0.49330415 0.110812479 0.20924092
0.475355604 0.638901602 0.209930597
0.406679167 0.270938115 0.977761182
0.484203324 0.758803388 0.00432696
0.429718425 0.437723195 0.271612177
0.583670026 0.026182091 0.536070849
0.295023958 0.315763805 0.008940348
0.289439326 0.343994032 0.382891513
0.306894941 0.510775468 0.342546983
0.242298347 0.529363286 0.010659654
0.289775433 0.680186042 0.383765175
0.534109221 0.120083773 0.493256189
0.52052022 0.29596759 0.456064266
0.426440486 0.361097933 0.654964981
0.236539603 0.630415819 0.264547547
0.266958114 0.608591831 0.129481664
0.235510957 0.435308346 0.091088199
0.305398581 0.423529328 0.255481788
0.245390645 0.270151558 0.130990128
0.44198556 0.383759108 0.353004075
0.480246678 0.337256098 0.233198017
0.480315842 0.168088976 0.210105002
0.522938892 0.18722853 0.384694012
0.508025434 0.025668738 0.264111262
0.295944951 0.815559245 0.010966241
0.263929371 0.842113102 0.376828323
0.301562123 0.017959903 0.343243015

0.241931866 0.028233208 0.011889345
0.281962114 0.180725533 0.386938131
0.484649376 0.586644701 0.507723102
0.539590166 0.759110628 0.471194831
0.523218372 0.926973481 0.510856742
0.24917269 0.140075585 0.260199715
0.27019093 0.109245251 0.127495823
0.237408889 0.934547567 0.092873646
0.294703915 0.924176524 0.261627231
0.251798272 0.772286898 0.135173129
0.494019188 0.888922989 0.391841111
0.515842432 0.862428292 0.257036722
0.470322022 0.698190808 0.21722552
0.526911453 0.669746777 0.387413663
0.487652893 0.538654566 0.246553951
0.268588866 0.311175423 0.516461261
0.248154743 0.341289386 0.877527377
0.287093702 0.516048312 0.840298219
0.231268878 0.528975369 0.508330718
0.28473671 0.682028221 0.885177422
0.576722223 0.091612913 0.612258253
0.462211489 0.267312172 0.960926656
0.568350946 0.306148273 0.624137999
0.245009853 0.643002165 0.757750224
0.266487189 0.606067953 0.625650264
0.211195879 0.436917166 0.591429151
0.254465092 0.419768959 0.762715538
0.206498142 0.268909439 0.635948343
0.500024343 0.404420231 0.883846884
0.543045826 0.382002784 0.753928059
0.489533969 0.220708305 0.699924341
0.481309245 0.180545065 0.875831493
0.464088348 0.040058499 0.741329676
0.282758062 0.810222856 0.509945978
0.261111948 0.842428563 0.877685742
0.291052508 0.016983064 0.84148508
0.238245997 0.026195062 0.510843139
0.267223774 0.179324942 0.884112034
0.513882136 0.559770806 0.642765797
0.519338931 0.784849853 0.970567253
0.479492825 0.777883242 0.63840309
0.221764876 0.130955086 0.761497103
0.25080214 0.10782341 0.628213528

0.228692709 0.93183276 0.591697379
0.284303944 0.921588417 0.760980776
0.245943537 0.769897611 0.634164747
0.493406761 0.906216967 0.88191549
0.507900092 0.866812701 0.74992578
0.463996 0.688142606 0.721410311
0.512154977 0.685019715 0.892732912
0.479349479 0.528585082 0.769852798
0.7476595 0.313787722 0.011625073
0.737178465 0.341813123 0.376738069
0.77490839 0.516133745 0.341537815
0.703403236 0.529511626 0.010938516
0.766855865 0.680476172 0.386521899
0.726844322 0.640981914 0.261546239
0.739576051 0.609101363 0.127581307
0.694657168 0.436180146 0.09300311
0.760136453 0.421878301 0.259995571
0.702750579 0.269832025 0.136290235
0.756713571 0.814562925 0.014111186
0.739781717 0.842711435 0.379733644
0.772330678 0.015369529 0.342248836
0.701028877 0.026697334 0.011850584
0.768600328 0.181430206 0.384776306
0.71724714 0.13765671 0.26321241
0.732775741 0.108210251 0.12837606
0.6960099 0.934081961 0.094136435
0.763210076 0.922254539 0.260607236
0.710531263 0.769484825 0.136734847
0.77004541 0.31215921 0.508134651
0.728482501 0.343501793 0.877632101
0.768456266 0.518001678 0.843900936
0.721884666 0.527002938 0.51137908
0.754485849 0.680587627 0.884806724
0.715719368 0.636953915 0.760404887
0.744500416 0.609258135 0.627782262
0.717480786 0.432430612 0.592556085
0.771575527 0.42513026 0.762775981
0.756397923 0.273442237 0.634860315
0.764552448 0.818242026 0.514994451
0.73227997 0.842604122 0.87920918
0.769939452 0.014912745 0.845879355
0.704443523 0.027983887 0.50750791
0.754589099 0.180884212 0.889063488

0.724292155 0.140827133 0.763978733
0.731190416 0.108988099 0.631273619
0.698525446 0.940399173 0.593542517
0.760919191 0.922687072 0.762404975
0.712982562 0.770372474 0.636516017
Mg-Cell-Mg Transition State co-ordinates:

a = 16.352Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C H Mg O
132 220 2 112
x y z
0.277471531 0.457016956 0.030721349
0.249280614 0.382993542 0.487720827
0.298971702 0.408310563 0.427540526
0.267556762 0.485506457 0.399275492
0.278265861 0.556558868 0.448103546
0.240236931 0.633788531 0.428117677
0.272471746 0.492570005 0.282627733
0.284118615 0.567280036 0.23764544
0.249633667 0.542948516 0.171096752
0.281672413 0.464267174 0.146624628
0.268813245 0.394323904 0.195221111
0.303751098 0.315511455 0.174731172
0.48208629 0.259443003 0.398829704
0.494717075 0.318904396 0.342337791
0.471966605 0.273886927 0.279634638
0.516185432 0.199760964 0.267985913
0.492679254 0.143134257 0.325735548
0.533229495 0.064205874 0.323905454
0.278112248 0.956417252 0.032923169
0.25169103 0.881824485 0.48595952
0.290440435 0.906503494 0.42108454
0.262246758 0.988139173 0.399032805
0.27807266 0.056033046 0.44989255
0.239397896 0.13426903 0.433617186
0.267944611 0.998080994 0.283002208
0.289259233 0.069825205 0.236514479
0.252628544 0.044889303 0.171048409
0.282525404 0.963867714 0.14934261
0.26391395 0.895761413 0.199761181

0.301785114 0.816697404 0.184655811
0.497714811 0.7462065 0.418344725
0.524824434 0.818546177 0.37329771
0.488787442 0.798185762 0.306968347
0.513636948 0.717049884 0.283346951
0.489912394 0.648184958 0.331838057
0.528147163 0.571713104 0.311429811
0.262462381 0.45576402 0.534067044
0.257763855 0.383680387 0.985582021
0.283564844 0.407075777 0.917240577
0.251638983 0.488333002 0.898201492
0.275296083 0.557220745 0.946981799
0.237086 0.636480829 0.932911942
0.569620735 0.241584123 0.638729057
0.533070815 0.168346978 0.600651551
0.543604622 0.193400561 0.529998261
0.496702056 0.26524796 0.514875656
0.521736587 0.335129062 0.564054671
0.450861464 0.365235753 0.605261579
0.242207957 0.498881047 0.78239762
0.268496954 0.568332115 0.734994593
0.232192283 0.545558974 0.669251722
0.254240107 0.460730117 0.649481386
0.223191621 0.39523079 0.699207874
0.250021364 0.310131087 0.688560829
0.456719973 0.258901677 0.913930865
0.508196468 0.323644267 0.873219245
0.482428188 0.307054437 0.80376876
0.503472786 0.220436998 0.786791437
0.465981967 0.155187735 0.835542843
0.501740482 0.073338508 0.830695346
0.270832672 0.953452148 0.533015798
0.259130812 0.883488943 0.987195503
0.288363813 0.90837382 0.919783272
0.254317221 0.987923327 0.899345598
0.273128732 0.057319656 0.948644845
0.228798842 0.133109386 0.935421488
0.505743357 0.703610787 0.669037524
0.480713307 0.631770357 0.623447371
0.51482239 0.65197887 0.556353704
0.4927295 0.736048817 0.534657228
0.515308131 0.804377054 0.583863175
0.477363193 0.883077568 0.567238961

0.251719838 0.994831039 0.782859686
0.268145516 0.067448668 0.736468399
0.235165147 0.042314263 0.670079449
0.268650926 0.963059092 0.64913183
0.249737402 0.89404896 0.698796715
0.288992257 0.816304 0.682670848
0.481136348 0.753077227 0.916832009
0.518373164 0.819864405 0.870668895
0.48346855 0.800743845 0.804034099
0.505117708 0.715509867 0.78496874
0.478229585 0.649339241 0.835341022
0.517514411 0.570588824 0.823220872
0.727177366 0.454206559 0.036238282
0.732220038 0.381958968 0.489474823
0.764007611 0.405934978 0.422478789
0.73439343 0.487332763 0.402008948
0.756562116 0.555384335 0.451906091
0.720392756 0.635397647 0.437377673
0.73014937 0.495533197 0.28593173
0.751055779 0.566719494 0.238881564
0.708507584 0.544077449 0.175065769
0.73301433 0.461422663 0.152101227
0.715587247 0.393086523 0.20235965
0.749756401 0.313134079 0.183963423
0.733562463 0.952327844 0.038265001
0.721985044 0.883668564 0.492894955
0.75895281 0.908543667 0.427108372
0.727287205 0.987438848 0.402465323
0.742736818 0.056502172 0.451955452
0.712195781 0.138227897 0.43486275
0.730533911 0.994403472 0.286736035
0.749559985 0.06680314 0.240438328
0.709796004 0.042807839 0.175958959
0.738270536 0.96149739 0.153722775
0.722743485 0.892920715 0.204013098
0.75946532 0.814478313 0.185536368
0.754064128 0.453981872 0.535857452
0.707830334 0.381827899 0.990010044
0.746159423 0.406468119 0.924966694
0.717601467 0.487667809 0.90231524
0.73506434 0.555660129 0.952982137
0.699945024 0.635482837 0.936364162
0.728032376 0.495540499 0.786215461

0.749760084 0.568077821 0.740516893
0.719033729 0.543335592 0.673301555
0.753696429 0.463998082 0.652798491
0.736292775 0.394706209 0.702686126
0.78359968 0.320552575 0.690867544
0.734931494 0.957881099 0.538266763
0.715340475 0.879587398 0.992274962
0.752656984 0.905164355 0.927268871
0.723675284 0.986154563 0.905178277
0.740103665 0.054492126 0.95549872
0.703597231 0.133823234 0.939194242
0.729931924 0.996143445 0.7896487
0.752815783 0.068453057 0.744665418
0.712520131 0.045036192 0.680494283
0.739497458 0.964803377 0.655093722
0.722249923 0.894774687 0.704247397
0.760003366 0.816219246 0.687405198
0.345271274 0.471027183 0.035936244
0.182755439 0.371989203 0.475953883
0.363997371 0.424448634 0.441970571
0.201397178 0.472160153 0.387716316
0.344420837 0.572357909 0.459303894
0.234768864 0.671529967 0.471493869
0.17790755 0.615931003 0.408332045
0.277612488 0.300048095 0.051410975
0.354259998 0.35244678 0.362562969
0.281855252 0.739553647 0.38613472
0.520088158 0.136032635 0.446597405
0.206636628 0.469951764 0.288908302
0.351142607 0.586866176 0.233766956
0.181694721 0.531479619 0.174862107
0.348613823 0.477699825 0.137091065
0.202845883 0.379325069 0.206605885
0.309324123 0.277609535 0.217996185
0.365683045 0.332062877 0.153584047
0.264661859 0.648720498 0.305043036
0.254600942 0.590756234 0.083450716
0.257110365 0.210653921 0.134891347
0.416289832 0.238900132 0.407733132
0.561552968 0.340954156 0.341458094
0.405173149 0.253032757 0.279961413
0.583869965 0.215323884 0.267427151
0.425063121 0.129057032 0.328518396

0.510774193 0.023056444 0.363617407
0.600400019 0.080966245 0.328419871
0.489418995 0.307692342 0.188048574
0.509657506 0.963891544 0.268637786
0.345743449 0.971768857 0.03794831
0.183821975 0.871198238 0.480562222
0.358290347 0.913784806 0.425789586
0.195332307 0.978567976 0.389138957
0.345285111 0.071023487 0.457164873
0.238370609 0.171532961 0.47774687
0.175147834 0.116934136 0.417696565
0.281443148 0.802896279 0.05407891
0.28533305 0.862247077 0.332293793
0.280801725 0.24098451 0.391671662
0.502380974 0.605943281 0.469148318
0.20000746 0.985487707 0.28824975
0.357047422 0.081078815 0.232233723
0.184689591 0.035049646 0.175627893
0.349764963 0.973786344 0.141050399
0.196330469 0.881312131 0.204606362
0.298298291 0.77827076 0.228404634
0.367639166 0.832434941 0.172380217
0.269146697 0.150985862 0.304597351
0.257716678 0.089113691 0.082140901
0.262230763 0.713071668 0.139376439
0.429848496 0.738797409 0.423905183
0.592899069 0.824289956 0.370486409
0.420863931 0.794258694 0.309905533
0.581528869 0.723411771 0.277519769
0.422185203 0.635706644 0.334919139
0.517729604 0.525436438 0.350699549
0.595272026 0.589478352 0.307358952
0.506681034 0.898537667 0.445035151
0.505075027 0.838797056 0.218858303
0.328892927 0.469522536 0.545390981
0.190414705 0.366191828 0.986771422
0.351608928 0.415758348 0.913852088
0.183656462 0.478727067 0.894236421
0.343225495 0.571031635 0.948721448
0.240116442 0.673623162 0.9773967
0.171604378 0.620715528 0.919636615
0.250694286 0.301280102 0.558429832
0.259116149 0.360597135 0.83001761

0.272931578 0.741312018 0.887187016
0.609907338 0.234074802 0.679660746
0.466423888 0.155640426 0.611485952
0.609514995 0.21332823 0.520676759
0.429398398 0.247815227 0.516359571
0.554724084 0.387418405 0.538405569
0.396815802 0.360429999 0.572466186
0.470042999 0.430878825 0.615517888
0.450304101 0.240302452 0.700269498
0.174872003 0.495394628 0.791574553
0.336556159 0.575355087 0.732142543
0.164235289 0.542796785 0.672094976
0.321830544 0.462312992 0.645471508
0.155246641 0.392096743 0.70309246
0.231685591 0.272981478 0.731526906
0.317818032 0.316410034 0.684073762
0.257898459 0.65270976 0.801606086
0.244779155 0.589480608 0.580279198
0.223711907 0.211339028 0.636124568
0.391081054 0.257558875 0.900671763
0.57427322 0.316783228 0.879304709
0.414586863 0.307016122 0.800517371
0.571393498 0.221404603 0.788261742
0.398671065 0.145572175 0.828118969
0.479751517 0.036927855 0.873216076
0.569843561 0.08612895 0.833925249
0.497025012 0.402900696 0.939978593
0.489299665 0.355545008 0.71711233
0.487327716 0.973458318 0.777880462
0.338318129 0.966957872 0.540077841
0.191434218 0.867477935 0.986549512
0.356439766 0.919000395 0.919177922
0.186734529 0.97545232 0.893320785
0.340458689 0.075670702 0.950457623
0.233790964 0.171493702 0.979235361
0.162865876 0.11299424 0.926258785
0.265079117 0.799273456 0.554378059
0.274822945 0.861901631 0.831588753
0.256819552 0.237971176 0.886791197
0.573393653 0.711500542 0.676022138
0.4126245 0.622930472 0.621004015
0.582848264 0.654730606 0.558504961
0.425785666 0.731631554 0.525192253

0.582962912 0.816863615 0.587989319
0.478091358 0.9196075 0.612575019
0.411934742 0.864756911 0.554934728
0.496539382 0.552208639 0.693323969
0.184260495 0.980384123 0.790332395
0.335597764 0.084612546 0.734008179
0.167153552 0.030104367 0.672978265
0.336125743 0.974692298 0.642634689
0.182114158 0.878940616 0.702889008
0.288192866 0.777929507 0.726318712
0.353684715 0.83325636 0.668341543
0.244129253 0.146986713 0.803658008
0.243831827 0.087884684 0.581936666
0.250734041 0.711674385 0.637960056
0.413166678 0.749716578 0.916577639
0.585863719 0.8187376 0.869962852
0.415619173 0.799374401 0.805717289
0.572501589 0.718804308 0.778068899
0.410404672 0.636523472 0.834620667
0.512339465 0.534284252 0.867794307
0.583446014 0.587347644 0.812007456
0.512249353 0.901996146 0.93696113
0.499688237 0.844166017 0.715966241
0.49231092 0.466001172 0.774826682
0.794999798 0.466737518 0.042235782
0.664208978 0.370324975 0.487025298
0.832194437 0.41401281 0.423576615
0.666680334 0.478718876 0.396042325
0.824432167 0.568050589 0.45561087
0.723548007 0.672672227 0.481751311
0.655018476 0.621771911 0.423488296
0.720401346 0.299046242 0.057651494
0.749632992 0.360366315 0.334124566
0.758815589 0.739055487 0.39261535
0.66274405 0.485369026 0.294307818
0.818665323 0.573931816 0.231481769
0.640982211 0.538764171 0.1826007
0.799933826 0.468904849 0.14204288
0.648380286 0.380724187 0.210640728
0.753955209 0.27617584 0.2279855
0.812618078 0.328048062 0.164160628
0.74474279 0.649756977 0.308177268
0.712271205 0.58898756 0.086158272

0.707141548 0.209050698 0.141438524
0.801350441 0.96592644 0.044181036
0.654900255 0.8656719 0.487919139
0.826682594 0.920845535 0.432573479
0.660270692 0.97527487 0.393219719
0.809099 0.06759972 0.463422403
0.714963376 0.1755802 0.479161986
0.647658481 0.127401492 0.418264865
0.73048039 0.797628649 0.060048683
0.755291922 0.862301641 0.338680947
0.756319342 0.240206737 0.390374593
0.663030832 0.98064878 0.292926972
0.817275866 0.077941997 0.234399444
0.64215223 0.034176648 0.182690445
0.805258305 0.971578863 0.143985224
0.65587378 0.878255598 0.212230153
0.764441426 0.777504673 0.229408066
0.822094984 0.831008771 0.1657323
0.739884721 0.149971762 0.308682344
0.714377719 0.087071783 0.086991536
0.716244929 0.709498925 0.14360552
0.821954028 0.466967867 0.541317529
0.640030878 0.369227255 0.985032685
0.813954677 0.41596902 0.930964308
0.650776226 0.478396649 0.891977986
0.802539772 0.568467432 0.959827714
0.702359004 0.674054943 0.979976977
0.634969001 0.62188253 0.921644438
0.759398148 0.303023082 0.55723388
0.744696645 0.361270405 0.836526411
0.743347556 0.738306497 0.891875554
0.660394537 0.479368464 0.789038884
0.817806784 0.58126587 0.739661391
0.650975844 0.532558818 0.673553139
0.821042539 0.477118819 0.64578489
0.66924378 0.375687386 0.704678838
0.777928497 0.281964881 0.734516969
0.84940275 0.343099357 0.683661262
0.729003987 0.649487376 0.807550177
0.729686995 0.590100414 0.585500279
0.754592359 0.213163402 0.645848334
0.801195281 0.977775386 0.545397962
0.647731403 0.865165651 0.987680334

0.820528388 0.914609338 0.932538822
0.656816545 0.976544729 0.894921069
0.807409156 0.068605278 0.962534519
0.702480576 0.170469251 0.983654382
0.639526122 0.119274296 0.922075079
0.739726918 0.80254947 0.561002233
0.748609496 0.86188704 0.837803767
0.743893019 0.238454861 0.895648089
0.662029601 0.98435354 0.794643222
0.820825303 0.077483302 0.739873004
0.645329879 0.035117936 0.689288375
0.806042042 0.973138082 0.644168917
0.655027276 0.880628359 0.711202482
0.760425622 0.77834584 0.731233291
0.824333926 0.832383401 0.671298725
0.738142693 0.150223852 0.813413169
0.670146021 0.117205231 0.620175037
0.723291742 0.711682718 0.641830062
0.500629302 0.108672506 0.207873494
0.48184195 0.640030788 0.21508536
0.411861711 0.286102354 -0.003712963
0.470964922 0.755325371 0.010471039
0.436497855 0.438105147 0.267351311
0.57833606 0.029425655 0.538177587
0.299779736 0.317068627 0.007673222
0.295476473 0.34442384 0.381043944
0.311686273 0.511319005 0.340664674
0.243823178 0.529438658 0.00906064
0.290936815 0.680560954 0.381794807
0.519475034 0.11954137 0.493822762
0.520020975 0.298542596 0.45213017
0.435807552 0.319843026 0.660844014
0.240983256 0.630434703 0.262145766
0.27260381 0.608865458 0.127266457
0.240094349 0.435313255 0.089367974
0.311831818 0.424421559 0.253108175
0.25132695 0.270408345 0.129250654
0.446285927 0.383468547 0.348349804
0.487013822 0.336343289 0.229237372
0.487196356 0.165804432 0.207908281
0.523025565 0.186270549 0.38367505
0.514981674 0.02468917 0.26344175
0.299874654 0.816528909 0.008928161

0.265727386 0.84254515 0.375374053
0.3052274 0.018232534 0.341877738
0.242700729 0.028095501 0.010733268
0.285451856 0.181037755 0.385032772
0.482172467 0.589161212 0.512540146
0.537307452 0.76184699 0.477064759
0.518233975 0.928773721 0.51704776
0.255235241 0.140794836 0.258190457
0.275560379 0.109270084 0.12564484
0.241274868 0.934343943 0.091679027
0.299567842 0.924540999 0.260190384
0.258510131 0.772689449 0.133492008
0.496097315 0.891388475 0.396477
0.518064664 0.861936915 0.261586588
0.474141398 0.698756878 0.222689578
0.523653081 0.670743617 0.394270153
0.495272998 0.541448209 0.251191144
0.277938045 0.31257615 0.515251193
0.250854749 0.341891978 0.875481422
0.287149471 0.516937562 0.838476043
0.23401458 0.528438699 0.50581546
0.281196471 0.682079031 0.882933009
0.575323387 0.100774554 0.612052213
0.466711098 0.277500362 0.979965658
0.580638092 0.313421964 0.612328476
0.238205073 0.641264464 0.756726546
0.263344516 0.607397545 0.623998167
0.215948939 0.436980103 0.589117023
0.261384604 0.420273015 0.759961976
0.212172887 0.269361961 0.632868802
0.492279471 0.40406501 0.892964299
0.52087284 0.367749862 0.760620432
0.475550831 0.19548262 0.723973147
0.483135655 0.180737149 0.90145813
0.477513898 0.031210445 0.772806995
0.28406752 0.810702922 0.508811091
0.260821047 0.842998151 0.876221606
0.291587981 0.017695585 0.840377053
0.23927606 0.026645036 0.508866268
0.265210001 0.17898376 0.882474942
0.513056458 0.560864343 0.647070564
0.512892085 0.773048513 0.978625554
0.480198999 0.779398423 0.645331375

0.225630834 0.13257593 0.758938032
0.257776109 0.10832672 0.625927854
0.230289332 0.932766666 0.590228422
0.284363483 0.92198125 0.759862549
0.244145761 0.770831693 0.632683332
0.498740604 0.898664732 0.891074505
0.517130752 0.862889115 0.759879863
0.463919995 0.687010387 0.726860848
0.50586427 0.675498294 0.898800308
0.477363241 0.523422482 0.771950954
0.742859731 0.312686364 0.013694495
0.735459033 0.341258248 0.378585219
0.77293969 0.514966608 0.342631356
0.696262175 0.527495146 0.012714127
0.766573817 0.680189377 0.387691691
0.723582296 0.639403293 0.263252588
0.733409302 0.607297435 0.129200337
0.688790185 0.434297423 0.094941346
0.756911453 0.42028716 0.261374493
0.697149966 0.267748831 0.138474224
0.752311868 0.811622869 0.015840297
0.73907999 0.842701258 0.382593604
0.769758378 0.015118189 0.344942774
0.701442703 0.025244777 0.014865056
0.763016793 0.18055379 0.387076501
0.716911104 0.137171219 0.264624104
0.732375814 0.107198068 0.130444353
0.695285494 0.932121578 0.096716559
0.762497219 0.921643278 0.263274436
0.707764341 0.768498464 0.139828211
0.767813729 0.311560917 0.509890259
0.724512775 0.341807199 0.879595896
0.762237739 0.51707567 0.845929782
0.721893112 0.527197816 0.512880194
0.747711308 0.67870757 0.886642889
0.712367884 0.63723728 0.761650042
0.745155392 0.609266766 0.629598221
0.715901022 0.432673062 0.593998144
0.765271809 0.424423922 0.764865591
0.752342979 0.272745605 0.63704114
0.76330812 0.819307341 0.517856924
0.730218373 0.841642425 0.881099571
0.768145605 0.014019381 0.848376167

0.698674727 0.027292114 0.509614551
0.753330273 0.179796772 0.892118531
0.721214781 0.139966394 0.767370941
0.72866816 0.108934066 0.634198349
0.694485596 0.940474748 0.596393997
0.76047132 0.922500352 0.764495855
0.712826652 0.770404728 0.638592611
Mg-Int-Mg co-ordinates:
a = 16.352Å , b = 16.402Å , c=20.760Å
ϒ = 96.550
C H Mg O
132 220 2 112
x y z
0.273167369 0.458413517 0.031682755
0.261549126 0.383258145 0.488041033
0.307228064 0.409626126 0.426389949
0.272244656 0.485512362 0.399371486
0.281733677 0.556404595 0.448358848
0.240939929 0.632252709 0.428888371
0.274270133 0.494375688 0.28295655
0.285374189 0.568967749 0.237894859
0.248949945 0.544561948 0.172017592
0.279116891 0.46521723 0.147225308
0.266533789 0.395566932 0.196069461
0.299195046 0.315647709 0.175536917
0.483770498 0.256913886 0.390495816
0.497537816 0.31635298 0.334249118
0.473966738 0.27203851 0.27151652
0.517304052 0.197084101 0.260366715
0.492261362 0.140812961 0.318313611
0.531316212 0.06114397 0.31752678
0.2756078 0.95664259 0.03398472
0.252861659 0.88258982 0.486340319
0.290963605 0.906973521 0.421257744
0.263837269 0.989370618 0.399878859
0.281286954 0.056952517 0.450836572
0.242490085 0.135502639 0.435489468
0.269203769 0.998969358 0.283877491
0.289722277 0.070525051 0.236965759
0.251299669 0.0449933 0.172200552

0.282323175 0.964560454 0.150247464
0.265405281 0.89648725 0.20092084
0.304201456 0.818045658 0.185606144
0.49722017 0.743221292 0.419712765
0.525014987 0.816545318 0.375610676
0.489224888 0.797572424 0.308902184
0.513736679 0.7166121 0.284624506
0.488775656 0.646840173 0.331865879
0.526446404 0.570369851 0.310612244
0.272702821 0.455974152 0.53443729
0.251628591 0.38544353 0.986778934
0.280797373 0.407963152 0.919026921
0.251016821 0.490067732 0.899129101
0.274055497 0.558941727 0.948029858
0.236415002 0.638375998 0.933542945
0.560235346 0.251781707 0.632250581
0.529153184 0.170664237 0.596111713
0.536312811 0.190264774 0.524331697
0.492802957 0.263733647 0.505498396
0.518781343 0.331698932 0.555779721
0.457393882 0.334900755 0.611609289
0.246150474 0.498264957 0.783157169
0.269991621 0.568261513 0.735762879
0.235649863 0.543103842 0.669845805
0.264135434 0.460609335 0.650291901
0.236746021 0.393796466 0.700125169
0.269934067 0.311028135 0.691197566
0.447537202 0.263821684 0.937771671
0.506405871 0.321156024 0.895937877
0.478255109 0.303705508 0.827413526
0.48158787 0.212289417 0.811016136
0.45034405 0.152501827 0.865713725
0.487603088 0.07134786 0.863797092
0.273839272 0.953391689 0.533847069
0.258468555 0.883161367 0.988446682
0.286474458 0.908994456 0.920928741
0.249100036 0.986940296 0.900757129
0.265940752 0.05676838 0.950069793
0.21884113 0.130880115 0.937103559
0.506269458 0.693079927 0.669787644
0.477672709 0.623364686 0.623002739
0.51309864 0.644818506 0.556363202
0.49222408 0.730171097 0.535872832

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0.710093098 0.771832031 0.640330205

sc1c07947 Si 001

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SUPPLEMENTAL INFORMATION

Activation of Cellulose with Alkaline Earth Metals

Facas et al. Supplementary Information Page S1

Table S1-A. Conversion of cyclodextrin with Mg2+ catalyst at 370 ⁰C

Table S1-B. Conversion of cyclodextrin with Mg2+ catalyst at 370 ⁰C

Facas et al. Supplementary Information Page S2

Table S1-D. Conversion of cyclodextrin with Mg2+ catalyst at 385 ⁰C

Facas et al. Supplementary Information Page S3

Table S1-F. Conversion of cyclodextrin with Mg2+ catalyst at 400 ⁰C

Facas et al. Supplementary Information Page S4

Table S1-H. Conversion of cyclodextrin with Mg2+ catalyst at 407 ⁰C

Facas et al. Supplementary Information Page S5

Table S1-J. Conversion of cyclodextrin with Mg2+ catalyst at 415 ⁰C

Facas et al. Supplementary Information Page S6

Table S1-L. Conversion of cyclodextrin with Mg2+ catalyst at 430 ⁰C

Facas et al. Supplementary Information Page S7

Facas et al. Supplementary Information Page S8

Reduced coordinates of optimized structures are provided below

Facas et al. Supplementary Information Page S9

Facas et al. Supplementary Information Page S10

Facas et al. Supplementary Information Page S11

Facas et al. Supplementary Information Page S12

Facas et al. Supplementary Information Page S13

Facas et al. Supplementary Information Page S14

Facas et al. Supplementary Information Page S15

Facas et al. Supplementary Information Page S16

Facas et al. Supplementary Information Page S17

Facas et al. Supplementary Information Page S18

Facas et al. Supplementary Information Page S19

Facas et al. Supplementary Information Page S20

Facas et al. Supplementary Information Page S21

Facas et al. Supplementary Information Page S22

Facas et al. Supplementary Information Page S23

Facas et al. Supplementary Information Page S24

Facas et al. Supplementary Information Page S25

Facas et al. Supplementary Information Page S26

Facas et al. Supplementary Information Page S27

Facas et al. Supplementary Information Page S28

Facas et al. Supplementary Information Page S29

Facas et al. Supplementary Information Page S30

Facas et al. Supplementary Information Page S31

Facas et al. Supplementary Information Page S32

Facas et al. Supplementary Information Page S33

Facas et al. Supplementary Information Page S34

Facas et al. Supplementary Information Page S35

Facas et al. Supplementary Information Page S36

Facas et al. Supplementary Information Page S37

Facas et al. Supplementary Information Page S38

Facas et al. Supplementary Information Page S39

Facas et al. Supplementary Information Page S40

Facas et al. Supplementary Information Page S41

Facas et al. Supplementary Information Page S42

Facas et al. Supplementary Information Page S43

Facas et al. Supplementary Information Page S44

Facas et al. Supplementary Information Page S45

Facas et al. Supplementary Information Page S46

Facas et al. Supplementary Information Page S47

Facas et al. Supplementary Information Page S48

Mg-Cell-Mg chair conformer co-ordinates: