SUPPORTING INFORMATION
DFTstudy on the mechanism of InBr3-catalyzed[2+2] cycloaddition ofallyltrimethylsilanewithalkynones
XING HUI ZHANG
College of Chemical Engineering, Lanzhou University of Arts and Science, Lanzhou,730010, China
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Table of Contents
1. The Cartesian coordinates of the stationary points discussed in the text Page2-44
The Cartesian coordinates of the stationary points discussed in the text
a
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 -0.998439 1.114617 -0.851294
2 6 0 0.176597 1.019824 -1.180652
3 6 0 -2.392389 1.250881 -0.427085
4 6 0 -3.350852 1.168872 -1.630004
5 6 0 -4.795640 1.309735 -1.149006
6 6 0 -4.996625 2.600196 -0.351209
7 6 0 -4.032749 2.672851 0.834969
8 6 0 -2.577875 2.552643 0.379516
9 6 0 1.529100 1.231635 -1.796820
10 8 0 1.661362 1.018282 -2.976537
11 6 0 2.600440 1.702341 -0.890737
12 6 0 3.896528 1.790465 -1.408721
13 6 0 4.936671 2.193844 -0.584564
14 6 0 4.685214 2.508981 0.752022
15 6 0 3.393636 2.426175 1.266373
16 6 0 2.346844 2.022947 0.445156
17 49 0 0.059223 -1.083298 0.232457
18 35 0 -0.363876 -0.094564 2.492228
19 35 0 -1.858549 -2.403082 -0.649899
20 35 0 2.341068 -1.890281 -0.278618
21 1 0 -2.616333 0.407109 0.243695
22 1 0 -3.105190 1.976591 -2.330415
23 1 0 -3.199650 0.218146 -2.149686
24 1 0 -5.470148 1.279631 -2.009629
25 1 0 -5.045875 0.446151 -0.518657
26 1 0 -4.822959 3.462232 -1.009300
27 1 0 -6.030859 2.670693 -0.001456
28 1 0 -4.166020 3.610468 1.382768
29 1 0 -4.254092 1.858641 1.537500
30 1 0 -2.312055 3.404137 -0.259105
31 1 0 -1.896139 2.549557 1.235748
32 1 0 4.063265 1.526903 -2.447752
33 1 0 5.945639 2.257782 -0.977405
34 1 0 5.502638 2.818922 1.395099
35 1 0 3.200297 2.670140 2.305215
36 1 0 1.339393 1.959640 0.847763
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r
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -2.929014 0.316447 0.044044
2 6 0 -1.986543 -0.562952 -0.292907
3 6 0 -0.766570 -0.255838 -1.104924
4 14 0 0.742725 0.023229 0.018112
5 6 0 2.284832 0.183531 -1.051893
6 6 0 0.460626 1.602806 0.998477
7 6 0 0.920765 -1.438406 1.191672
8 1 0 -3.769673 0.038630 0.670479
9 1 0 -2.890644 1.345140 -0.306406
10 1 0 -2.066217 -1.583417 0.082996
11 1 0 -0.545845 -1.071465 -1.803827
12 1 0 -0.919715 0.653229 -1.699238
13 1 0 3.167784 0.394324 -0.440867
14 1 0 2.476354 -0.738313 -1.609419
15 1 0 2.178938 0.996957 -1.776054
16 1 0 1.256077 1.765465 1.731659
17 1 0 -0.491737 1.551459 1.534765
18 1 0 0.428517 2.475585 0.338951
19 1 0 0.049446 -1.516963 1.848875
20 1 0 1.016842 -2.381111 0.643971
21 1 0 1.807144 -1.328249 1.823729
------
a-TS1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.412169 1.429766 -0.331658
2 6 0 2.386742 2.045121 -1.364344
3 6 0 0.209449 0.190418 -0.519622
4 6 0 2.981221 1.701065 -0.193490
5 6 0 -0.026115 2.774786 0.103871
6 6 0 -0.968936 2.675630 1.322975
7 6 0 -1.368149 4.078199 1.786401
8 6 0 -2.036460 4.858959 0.653814
9 6 0 -1.118206 4.944908 -0.566488
10 6 0 -0.697438 3.553726 -1.045294
11 6 0 1.093346 -0.890889 -1.090990
12 8 0 1.478189 -0.801171 -2.234777
13 6 0 1.441615 -2.026568 -0.199492
14 6 0 2.030740 -3.155048 -0.776910
15 6 0 2.365230 -4.238990 0.022678
16 6 0 2.117691 -4.195959 1.395561
17 6 0 1.540661 -3.067461 1.972546
18 6 0 1.202290 -1.979238 1.175105
19 6 0 3.740150 0.460749 0.049120
20 14 0 5.629067 0.818485 0.007366
21 6 0 6.494270 -0.777218 0.485130
22 6 0 6.074009 1.344447 -1.738293
23 6 0 6.021754 2.187609 1.234670
24 49 0 -1.923928 -0.592558 -0.102491
25 35 0 -2.115006 -0.727094 2.406661
26 35 0 -3.606488 0.991593 -1.085556
27 35 0 -1.929390 -2.809478 -1.256143
28 1 0 2.015566 3.051377 -1.523535
29 1 0 2.406562 1.377814 -2.221021
30 1 0 2.957477 2.418395 0.629499
31 1 0 0.862634 3.328692 0.431349
32 1 0 -1.877846 2.135976 1.035918
33 1 0 -0.491325 2.105761 2.125758
34 1 0 -2.040644 3.991778 2.644697
35 1 0 -0.475127 4.618323 2.130349
36 1 0 -2.966593 4.350349 0.369198
37 1 0 -2.308976 5.862609 0.994033
38 1 0 -1.616001 5.473417 -1.384664
39 1 0 -0.222696 5.527770 -0.308769
40 1 0 -1.577340 2.989758 -1.373131
41 1 0 -0.023052 3.626349 -1.904325
42 1 0 2.195830 -3.167295 -1.849100
43 1 0 2.807595 -5.124131 -0.421870
44 1 0 2.371269 -5.049759 2.015679
45 1 0 1.341173 -3.035850 3.038195
46 1 0 0.749415 -1.100634 1.626302
47 1 0 3.513085 0.024757 1.029044
48 1 0 3.556839 -0.287265 -0.728658
49 1 0 7.580718 -0.663844 0.423283
50 1 0 6.244957 -1.068902 1.509537
51 1 0 6.203454 -1.597077 -0.178063
52 1 0 7.142255 1.565707 -1.820095
53 1 0 5.522128 2.242544 -2.031611
54 1 0 5.838878 0.555322 -2.458886
55 1 0 5.570813 3.138082 0.933354
56 1 0 5.661102 1.942360 2.238307
57 1 0 7.102662 2.343745 1.300949
------
a-IN1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.835570 1.463187 -0.550733
2 6 0 2.186220 1.790621 -1.319075
3 6 0 0.300873 0.215997 -0.585400
4 6 0 2.739400 1.408195 -0.054953
5 6 0 0.208161 2.737116 -0.010540
6 6 0 -0.641370 2.565225 1.249322
7 6 0 -1.135899 3.923228 1.751558
8 6 0 -1.939569 4.635766 0.661624
9 6 0 -1.109080 4.805839 -0.612203
10 6 0 -0.582312 3.459633 -1.117010
11 6 0 1.084665 -0.932041 -1.156243
12 8 0 1.436304 -0.914720 -2.323868
13 6 0 1.365983 -2.094348 -0.266854
14 6 0 1.824824 -3.278372 -0.850500
15 6 0 2.097703 -4.378836 -0.049759
16 6 0 1.920123 -4.298042 1.332336
17 6 0 1.474313 -3.115538 1.917195
18 6 0 1.197495 -2.011827 1.117290
19 6 0 3.557355 0.238745 0.167077
20 14 0 5.411787 0.847290 0.016641
21 6 0 6.431168 -0.670910 0.417916
22 6 0 5.670671 1.425174 -1.746731
23 6 0 5.696607 2.232080 1.249550
24 49 0 -1.794782 -0.475755 -0.090172
25 35 0 -1.956841 -0.749515 2.428605
26 35 0 -3.588151 1.103075 -0.905510
27 35 0 -2.014768 -2.673752 -1.296277
28 1 0 2.162420 2.850063 -1.565585
29 1 0 2.378798 1.130929 -2.159515
30 1 0 2.655291 2.118505 0.767249
31 1 0 1.041834 3.406892 0.262819
32 1 0 -1.528545 1.965462 1.026004
33 1 0 -0.079896 2.027811 2.022708
34 1 0 -1.746742 3.778938 2.647366
35 1 0 -0.276596 4.543734 2.043920
36 1 0 -2.830877 4.038625 0.430123
37 1 0 -2.286142 5.610073 1.019873
38 1 0 -1.704644 5.282842 -1.396380
39 1 0 -0.259342 5.472826 -0.406024
40 1 0 -1.421196 2.824105 -1.420947
41 1 0 0.048494 3.605262 -2.002838
42 1 0 1.934809 -3.317835 -1.929135
43 1 0 2.436114 -5.306355 -0.499558
44 1 0 2.122895 -5.164652 1.953595
45 1 0 1.321646 -3.054386 2.989396
46 1 0 0.837777 -1.094461 1.576721
47 1 0 3.453126 -0.203664 1.161268
48 1 0 3.472831 -0.519484 -0.615535
49 1 0 7.498088 -0.444510 0.329885
50 1 0 6.243374 -1.016959 1.438020
51 1 0 6.203820 -1.492111 -0.267344
52 1 0 6.727321 1.650245 -1.920024
53 1 0 5.101469 2.332762 -1.968773
54 1 0 5.374089 0.653737 -2.463954
55 1 0 5.128280 3.130843 0.991550
56 1 0 5.419535 1.930734 2.264151
57 1 0 6.755015 2.509084 1.265522
------
a-TS2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.276715 -0.314649 -1.205496
2 6 0 1.357008 1.161607 -1.537714
3 6 0 0.156083 -0.704033 -0.491473
4 6 0 1.496936 1.048227 -0.074330
5 6 0 2.389488 -1.291958 -1.592741
6 6 0 3.159752 -1.971894 -0.443959
7 6 0 3.998383 -3.125660 -0.999697
8 6 0 4.978043 -2.621750 -2.061131
9 6 0 4.247945 -1.878007 -3.180868
10 6 0 3.376823 -0.744909 -2.630954
11 6 0 0.091135 -2.107276 0.040269
12 8 0 0.005152 -3.020022 -0.759764
13 6 0 0.060124 -2.308097 1.513579
14 6 0 0.020774 -3.619302 1.995559
15 6 0 -0.009524 -3.850694 3.363927
16 6 0 -0.003196 -2.775611 4.253284
17 6 0 0.033089 -1.467649 3.776167
18 6 0 0.065639 -1.231865 2.406049
19 6 0 2.789930 1.106997 0.636527
20 14 0 2.946210 2.892894 1.371814
21 6 0 4.763910 3.149285 1.762718
22 6 0 2.323497 4.116172 0.092351
23 6 0 1.884756 2.935458 2.916768
24 49 0 -1.876366 0.278685 -0.490213
25 35 0 -1.687006 2.279274 1.082405
26 35 0 -2.235127 1.073005 -2.847825
27 35 0 -3.493455 -1.420614 0.357663
28 1 0 0.442914 1.618110 -1.913708
29 1 0 2.254823 1.445885 -2.077724
30 1 0 0.625497 1.332617 0.506587
31 1 0 1.820985 -2.090220 -2.090774
32 1 0 3.833104 -1.250366 0.030929
33 1 0 2.483704 -2.334015 0.335968
34 1 0 4.537938 -3.618282 -0.185075
35 1 0 3.327414 -3.875617 -1.438620
36 1 0 5.698949 -1.941056 -1.587764
37 1 0 5.554398 -3.454828 -2.475072
38 1 0 4.963456 -1.478169 -3.905783
39 1 0 3.604797 -2.582436 -3.724070
40 1 0 4.025525 0.015905 -2.171458
41 1 0 2.837372 -0.259617 -3.451447
42 1 0 0.003522 -4.434012 1.278920
43 1 0 -0.046565 -4.866997 3.741438
44 1 0 -0.035837 -2.958872 5.322468
45 1 0 0.020627 -0.631254 4.466807
46 1 0 0.062104 -0.205944 2.045188
47 1 0 2.818731 0.422711 1.492217
48 1 0 3.636950 0.897054 -0.022056
49 1 0 4.919011 4.127392 2.227891
50 1 0 5.132995 2.388207 2.456268
51 1 0 5.375365 3.109897 0.856656
52 1 0 2.463193 5.141842 0.446530
53 1 0 1.252604 3.976975 -0.092884
54 1 0 2.853844 4.019764 -0.860287
55 1 0 0.835527 2.723978 2.683354
56 1 0 2.229752 2.205360 3.655668
57 1 0 1.922793 3.925459 3.381472
------
a-TS3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.703333 -0.219141 -0.999757
2 6 0 -2.630470 0.226251 -1.731896
3 6 0 -0.073727 0.752287 -0.474726
4 6 0 -3.220937 -0.706781 -0.925554
5 6 0 -0.615581 -1.646575 -1.466486
6 8 0 -0.793617 -1.909841 -2.635260
7 6 0 0.221432 -4.642378 1.443126
8 6 0 -0.100525 -3.358892 1.873348
9 6 0 -0.396169 -2.369503 0.940662
10 6 0 -0.358432 -2.671060 -0.423703
11 6 0 -0.047598 -3.966366 -0.854094
12 6 0 0.241610 -4.948169 0.080152
13 6 0 -3.879794 -0.460723 0.361597
14 14 0 -5.775497 -0.214803 0.095204
15 6 0 -6.541743 -0.028375 1.798340
16 6 0 -5.992900 1.342532 -0.928944
17 6 0 -6.461342 -1.713955 -0.801644
18 49 0 2.097432 0.136221 0.029480
19 35 0 3.329031 2.193219 -0.730792
20 35 0 3.036605 -1.931924 -1.000472
21 35 0 1.770803 0.142265 2.538690
22 1 0 -2.325500 -0.037362 -2.740334
23 1 0 -2.695870 1.280549 -1.484507
24 1 0 -3.208343 -1.741021 -1.273486
25 1 0 0.464659 -5.409731 2.171183
26 1 0 -0.105369 -3.116951 2.930577
27 1 0 -0.639755 -1.366828 1.278630
28 1 0 -0.012466 -4.167403 -1.919465
29 1 0 0.500336 -5.949182 -0.247793
30 1 0 -3.747154 -1.305160 1.046075
31 1 0 -3.519394 0.454653 0.841367
32 1 0 -7.620000 0.139519 1.719452
33 1 0 -6.386277 -0.926615 2.402928
34 1 0 -6.109720 0.820585 2.336101
35 1 0 -7.053519 1.567448 -1.074856
36 1 0 -5.537249 1.231100 -1.917466
37 1 0 -5.533770 2.207384 -0.439119
38 1 0 -7.546369 -1.631163 -0.915222
39 1 0 -6.031073 -1.812245 -1.802893
40 1 0 -6.254739 -2.636907 -0.251509
41 6 0 -0.248337 2.188913 -0.060297
42 6 0 -0.333095 3.114728 -1.286332
43 6 0 -1.435919 2.395214 0.892598
44 1 0 0.644244 2.499833 0.498657
45 6 0 -0.406837 4.572324 -0.826715
46 1 0 -1.223713 2.860106 -1.875802
47 1 0 0.539728 2.955970 -1.926978
48 6 0 -1.485662 3.856495 1.344483
49 1 0 -2.370763 2.151369 0.372820
50 1 0 -1.340944 1.718294 1.748965
51 6 0 -1.571241 4.798313 0.140730
52 1 0 -0.498393 5.228839 -1.697317
53 1 0 0.537999 4.831673 -0.331272
54 1 0 -2.337672 4.008868 2.014687
55 1 0 -0.581079 4.081618 1.923829
56 1 0 -1.589009 5.839971 0.475431
57 1 0 -2.518848 4.618488 -0.387213
------
a-IN2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.088621 -0.440562 -1.263798
2 6 0 -2.474008 -0.137018 -1.918403
3 6 0 -0.335569 0.549413 -0.613998
4 6 0 -2.549622 -1.036998 -0.784686
5 6 0 -0.354295 -1.593754 -1.951868
6 8 0 -0.426487 -1.687741 -3.158391
7 6 0 1.649758 -4.563373 0.365845
8 6 0 0.817054 -3.652654 1.009209
9 6 0 0.159610 -2.675247 0.269380
10 6 0 0.348077 -2.601769 -1.115096
11 6 0 1.177712 -3.526721 -1.758153
12 6 0 1.825999 -4.503655 -1.017320
13 6 0 -3.149021 -0.776399 0.556443
14 14 0 -5.053603 -0.967613 0.476595
15 6 0 -5.698311 -0.888292 2.236660
16 6 0 -5.740761 0.450903 -0.549799
17 6 0 -5.464651 -2.615159 -0.329559
18 49 0 1.730407 0.340617 0.261280
19 35 0 2.757102 2.638417 -0.026675
20 35 0 3.560597 -1.296823 -0.158296
21 35 0 0.456118 0.181687 2.500560
22 1 0 -2.522531 -0.546081 -2.922359
23 1 0 -2.823068 0.879130 -1.801454
24 1 0 -2.521352 -2.095731 -1.045641
25 1 0 2.170525 -5.320417 0.943188
26 1 0 0.685074 -3.689802 2.085284
27 1 0 -0.488126 -1.969426 0.780190
28 1 0 1.304910 -3.453018 -2.833077
29 1 0 2.480448 -5.213662 -1.511535
30 1 0 -2.748229 -1.486017 1.288920
31 1 0 -2.932228 0.224272 0.925918
32 1 0 -6.789119 -0.970818 2.253234
33 1 0 -5.291078 -1.700515 2.845518
34 1 0 -5.426823 0.057933 2.713864
35 1 0 -6.833613 0.405119 -0.583557
36 1 0 -5.380577 0.416461 -1.582753
37 1 0 -5.464735 1.420749 -0.123145
38 1 0 -6.543899 -2.793652 -0.316726
39 1 0 -5.140862 -2.642146 -1.374892
40 1 0 -4.984940 -3.446814 0.195616
41 6 0 -0.741722 1.976765 -0.395043
42 6 0 -0.527359 2.633041 -1.799810
43 6 0 -2.070761 2.415140 0.248530
44 1 0 0.020555 2.440733 0.241357
45 6 0 -0.614265 4.155823 -1.676125
46 1 0 -1.285777 2.261801 -2.498497
47 1 0 0.451954 2.348934 -2.198908
48 6 0 -2.107104 3.944147 0.337470
49 1 0 -2.952164 2.070955 -0.304057
50 1 0 -2.119069 1.996104 1.258498
51 6 0 -1.931614 4.591179 -1.035293
52 1 0 -0.502155 4.596340 -2.671869
53 1 0 0.230981 4.507377 -1.071568
54 1 0 -3.050795 4.256996 0.795025
55 1 0 -1.302773 4.280824 1.004032
56 1 0 -1.966025 5.681184 -0.947247
57 1 0 -2.768877 4.297754 -1.684430
------
a-TS4
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.885869 1.152998 -0.444401
2 6 0 -0.113001 1.647991 -1.437721
3 6 0 0.330567 0.188067 0.369656
4 6 0 -0.973200 1.496872 -0.196967
5 6 0 2.076461 2.056101 -0.172499
6 8 0 1.943181 3.059928 0.497725
7 6 0 5.709511 1.055391 -2.158674
8 6 0 4.640201 0.164306 -2.208796
9 6 0 3.447951 0.478812 -1.566301
10 6 0 3.333152 1.686718 -0.870198
11 6 0 4.409030 2.578591 -0.818419
12 6 0 5.595178 2.261244 -1.464899
13 6 0 -1.267407 2.688741 0.648745
14 14 0 -2.746024 3.653490 -0.108881
15 6 0 -3.162814 5.022895 1.105400
16 6 0 -2.261099 4.370589 -1.779417
17 6 0 -4.171475 2.445717 -0.304397
18 49 0 -0.775617 -1.638678 -0.317235
19 35 0 0.934244 -3.454777 -0.080574
20 35 0 -1.682746 -1.369548 -2.654388
21 35 0 -2.668549 -1.594149 1.348324
22 1 0 -0.372971 0.984378 -2.261480
23 1 0 0.068832 2.673824 -1.757716
24 1 0 -1.820875 0.818738 -0.287963
25 1 0 6.638830 0.809501 -2.662373
26 1 0 4.733405 -0.774138 -2.744110
27 1 0 2.618286 -0.223685 -1.599384
28 1 0 4.291015 3.507448 -0.269863
29 1 0 6.433219 2.949124 -1.430509
30 1 0 -1.602012 2.379465 1.642762
31 1 0 -0.393814 3.338006 0.764108
32 1 0 -4.015520 5.608888 0.749883
33 1 0 -3.424657 4.613090 2.085235
34 1 0 -2.318572 5.705579 1.238512
35 1 0 -3.051197 5.033460 -2.145510
36 1 0 -2.121188 3.587763 -2.531396
37 1 0 -1.340085 4.958829 -1.716986
38 1 0 -5.087022 2.969651 -0.594807
39 1 0 -3.966020 1.695589 -1.075819
40 1 0 -4.372819 1.912222 0.630230
41 6 0 0.886530 -0.141454 1.755721
42 6 0 2.416021 -0.303185 1.781367
43 6 0 0.423099 0.847600 2.837610
44 1 0 0.476744 -1.117347 2.058197
45 6 0 2.863249 -0.800949 3.157573
46 1 0 2.901548 0.662464 1.594868
47 1 0 2.737637 -0.996902 0.996026
48 6 0 0.902998 0.383199 4.215591
49 1 0 0.812305 1.848980 2.605895
50 1 0 -0.670180 0.901090 2.836133
51 6 0 2.417083 0.169562 4.252758
52 1 0 3.950574 -0.922982 3.170729
53 1 0 2.427674 -1.792349 3.338214
54 1 0 0.598969 1.110731 4.974808
55 1 0 0.397730 -0.560485 4.460420
56 1 0 2.721930 -0.200119 5.236766
57 1 0 2.921699 1.133930 4.104126
------
InBr3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 49 0 0.047455 -1.392250 0.315053
2 35 0 -0.307233 -0.127222 2.390052
3 35 0 -1.877412 -2.261042 -0.937756
4 35 0 2.327799 -1.790662 -0.504377
------
P1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.103370 -1.058012 -0.499668
2 6 0 1.321959 -1.568421 -0.418444
3 6 0 0.280743 0.222344 -0.692839
4 6 0 1.763578 -0.099640 -0.722142
5 6 0 -1.370969 -1.854421 -0.482737
6 6 0 -2.558371 -1.181835 -1.183261
7 6 0 -3.776940 -2.107104 -1.198557
8 6 0 -4.162226 -2.521163 0.223444
9 6 0 -2.986221 -3.193860 0.935374
10 6 0 -1.757008 -2.282401 0.947479
11 6 0 -0.352310 1.539687 -0.936916
12 8 0 0.130579 2.299877 -1.758234
13 6 0 -1.553909 1.933383 -0.137095
14 6 0 -2.447480 2.862606 -0.674510
15 6 0 -3.584463 3.224134 0.038183
16 6 0 -3.819821 2.678911 1.300249
17 6 0 -2.912558 1.778544 1.854312
18 6 0 -1.781728 1.404207 1.134933
19 6 0 2.654685 0.601557 0.298234
20 14 0 4.448932 -0.002305 0.314864
21 6 0 5.438396 1.072843 1.504225
22 6 0 4.539517 -1.799354 0.882546
23 6 0 5.165207 0.136016 -1.422463
24 1 0 1.603474 -2.321401 -1.163750
25 1 0 1.623004 -1.924337 0.573947
26 1 0 2.177797 0.001022 -1.732300
27 1 0 -1.144616 -2.782430 -1.034571
28 1 0 -2.822298 -0.261134 -0.651087
29 1 0 -2.271798 -0.893805 -2.200984
30 1 0 -4.618089 -1.610739 -1.692796
31 1 0 -3.547241 -3.005867 -1.787382
32 1 0 -4.456323 -1.624936 0.787286
33 1 0 -5.030180 -3.188384 0.207790
34 1 0 -3.261613 -3.464153 1.960161
35 1 0 -2.736663 -4.128971 0.415773
36 1 0 -1.982766 -1.381589 1.532757
37 1 0 -0.909697 -2.780246 1.432367
38 1 0 -2.236161 3.278403 -1.654703
39 1 0 -4.289273 3.931813 -0.386301
40 1 0 -4.708364 2.962637 1.855424
41 1 0 -3.085154 1.369102 2.844636
42 1 0 -1.065127 0.704917 1.554688
43 1 0 2.657227 1.679423 0.085116
44 1 0 2.219331 0.485437 1.301606
45 1 0 6.486245 0.759244 1.540182
46 1 0 5.413385 2.123441 1.199500
47 1 0 5.035988 1.009712 2.519939
48 1 0 5.581708 -2.118272 0.983926
49 1 0 4.054749 -2.471184 0.167654
50 1 0 4.054345 -1.934851 1.854514
51 1 0 4.665387 -0.549559 -2.113812
52 1 0 5.050929 1.150212 -1.817156
53 1 0 6.231849 -0.108369 -1.426727
------
P2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.669859 -0.102872 0.189830
2 6 0 -0.218702 -1.324647 0.369866
3 6 0 -0.341078 0.778814 0.365045
4 6 0 -1.379395 -0.302502 0.583189
5 6 0 2.078218 0.110019 -0.206358
6 8 0 2.447268 1.191473 -0.642323
7 6 0 4.950124 -3.061724 0.046803
8 6 0 3.847607 -3.072077 0.896232
9 6 0 2.896643 -2.059684 0.812629
10 6 0 3.051846 -1.024277 -0.110926
11 6 0 4.174295 -1.005900 -0.944480
12 6 0 5.113359 -2.026639 -0.873605
13 6 0 -2.533853 -0.345380 -0.418914
14 14 0 -3.730011 -1.790984 -0.159587
15 6 0 -5.116037 -1.665528 -1.428556
16 6 0 -2.836322 -3.438344 -0.361439
17 6 0 -4.450312 -1.687514 1.579586
18 1 0 -0.021562 -1.975153 1.227320
19 1 0 -0.331407 -1.948269 -0.523572
20 1 0 -1.764686 -0.310482 1.612568
21 1 0 5.687265 -3.856400 0.105992
22 1 0 3.728633 -3.866718 1.625493
23 1 0 2.049154 -2.059039 1.488015
24 1 0 4.288216 -0.179732 -1.638731
25 1 0 5.977446 -2.015806 -1.530061
26 1 0 -3.111059 0.588471 -0.355069
27 1 0 -2.124170 -0.382922 -1.438400
28 1 0 -5.843031 -2.472875 -1.298621
29 1 0 -5.651437 -0.715779 -1.335037
30 1 0 -4.724470 -1.729799 -2.448266
31 1 0 -3.543188 -4.269461 -0.273137
32 1 0 -2.066667 -3.573130 0.404596
33 1 0 -2.352541 -3.515216 -1.340235
34 1 0 -5.207782 -2.462382 1.732311
35 1 0 -3.678315 -1.826219 2.342684
36 1 0 -4.925694 -0.717428 1.755146
37 6 0 -0.513707 2.261141 0.351637
38 6 0 0.481896 2.972686 1.283508
39 6 0 -0.405062 2.822537 -1.080729
40 1 0 -1.532021 2.472044 0.716885
41 6 0 0.258615 4.485495 1.267655
42 1 0 1.497167 2.743896 0.940032
43 1 0 0.381337 2.578212 2.300604
44 6 0 -0.621070 4.336891 -1.091011
45 1 0 0.593474 2.577612 -1.460304
46 1 0 -1.136368 2.324219 -1.727684
47 6 0 0.361811 5.042154 -0.154131
48 1 0 0.983904 4.977508 1.924186
49 1 0 -0.738729 4.710125 1.671357
50 1 0 -0.519126 4.721865 -2.111068
51 1 0 -1.648185 4.559246 -0.768961
52 1 0 0.180053 6.122131 -0.154733
53 1 0 1.383397 4.887581 -0.525496
------
b
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.041750 1.229282 -0.723013
2 6 0 0.144528 1.038602 -0.988490
3 6 0 1.458145 1.310120 -1.669619
4 8 0 1.511907 1.173232 -2.866220
5 6 0 2.587546 1.720305 -0.806984
6 6 0 3.847794 1.838681 -1.401463
7 6 0 4.943020 2.177395 -0.620596
8 6 0 4.781732 2.398625 0.748129
9 6 0 3.525091 2.287859 1.338380
10 6 0 2.423592 1.949814 0.560325
11 49 0 0.094065 -1.071042 0.296751
12 35 0 -0.111802 -0.190552 2.632387
13 35 0 -1.866198 -2.366061 -0.515147
14 35 0 2.330356 -1.913975 -0.373641
15 1 0 3.945061 1.646441 -2.464677
16 1 0 5.925473 2.262724 -1.072293
17 1 0 5.642194 2.656338 1.357196
18 1 0 3.401418 2.456719 2.402528
19 1 0 1.444070 1.860533 1.022271
20 6 0 -2.410443 1.350456 -0.371218
21 6 0 -3.392827 0.905041 -1.272896
22 6 0 -2.767349 1.882939 0.879516
23 6 0 -4.729456 1.003833 -0.920039
24 1 0 -3.090622 0.480582 -2.224286
25 6 0 -4.108835 1.971357 1.218315
26 1 0 -1.992226 2.203672 1.567264
27 6 0 -5.083630 1.533620 0.321328
28 1 0 -5.495604 0.659517 -1.605410
29 1 0 -4.397060 2.374044 2.182720
30 1 0 -6.131730 1.601116 0.594837
------
b-TS1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.406374 1.282308 -0.547664
2 6 0 2.344631 1.833000 -1.635206
3 6 0 0.174769 0.039115 -0.694331
4 6 0 2.886044 1.589913 -0.413564
5 6 0 0.987114 -1.100334 -1.235128
6 8 0 1.373555 -1.062201 -2.383715
7 6 0 1.263057 -2.235835 -0.319113
8 6 0 1.795598 -3.406319 -0.866057
9 6 0 2.058609 -4.491428 -0.041055
10 6 0 1.798485 -4.406223 1.327061
11 6 0 1.279284 -3.235280 1.874640
12 6 0 1.010648 -2.147672 1.051531
13 6 0 3.600534 0.357778 -0.028444
14 14 0 5.498313 0.660395 -0.008098
15 6 0 6.295853 -0.903321 0.657308
16 6 0 6.041282 1.007823 -1.770794
17 6 0 5.870154 2.128125 1.106616
18 49 0 -1.994908 -0.373929 -0.070293
19 35 0 -1.940713 -0.051476 2.437097
20 35 0 -3.436861 1.319535 -1.217909
21 35 0 -2.379338 -2.737469 -0.787475
22 1 0 1.967858 2.817525 -1.889430
23 1 0 2.384667 1.087609 -2.424927
24 1 0 2.830703 2.379838 0.337587
25 1 0 1.977577 -3.447565 -1.934804
26 1 0 2.457330 -5.408494 -0.461592
27 1 0 1.997681 -5.259395 1.967775
28 1 0 1.070959 -3.170708 2.937086
29 1 0 0.600143 -1.237103 1.480801
30 1 0 3.310519 0.015501 0.972133
31 1 0 3.427428 -0.450553 -0.746599
32 1 0 7.386341 -0.814692 0.655308
33 1 0 5.977270 -1.102092 1.684745
34 1 0 6.028458 -1.771854 0.048450
35 1 0 7.119842 1.184045 -1.819799
36 1 0 5.538379 1.892755 -2.172335
37 1 0 5.809220 0.163025 -2.426338
38 1 0 5.451431 3.054810 0.702786
39 1 0 5.462748 1.980340 2.111496
40 1 0 6.950406 2.271029 1.205461
41 6 0 -0.037882 2.571448 -0.085057
42 6 0 -0.563585 3.503780 -0.992409
43 6 0 -0.018711 2.848540 1.289798
44 6 0 -1.069496 4.705669 -0.519894
45 1 0 -0.596773 3.261135 -2.049995
46 6 0 -0.530452 4.054245 1.751047
47 1 0 0.368054 2.106410 1.981023
48 6 0 -1.052225 4.979089 0.848213
49 1 0 -1.492312 5.422651 -1.214630
50 1 0 -0.534455 4.265772 2.814446
51 1 0 -1.456377 5.917416 1.213863
------
b-IN1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.790969 1.377550 -0.675318
2 6 0 2.131123 1.746915 -1.423440
3 6 0 0.294420 0.113074 -0.657146
4 6 0 2.662363 1.399397 -0.136095
5 6 0 1.071837 -1.043684 -1.205411
6 8 0 1.456241 -1.024053 -2.363637
7 6 0 1.306951 -2.211879 -0.314330
8 6 0 1.795546 -3.392226 -0.880874
9 6 0 2.026650 -4.497652 -0.073709
10 6 0 1.779604 -4.424345 1.297939
11 6 0 1.305124 -3.244855 1.866645
12 6 0 1.068792 -2.137174 1.060004
13 6 0 3.486265 0.243158 0.134830
14 14 0 5.340587 0.861015 0.054135
15 6 0 6.353888 -0.659053 0.465050
16 6 0 5.656200 1.469043 -1.689908
17 6 0 5.574580 2.224937 1.320293
18 49 0 -1.840705 -0.323433 -0.101740
19 35 0 -1.985705 -0.500306 2.435089
20 35 0 -3.322694 1.491377 -1.003283
21 35 0 -2.275919 -2.555340 -1.182016
22 1 0 2.088843 2.803791 -1.674456
23 1 0 2.357679 1.078219 -2.248605
24 1 0 2.537311 2.131442 0.661868
25 1 0 1.964804 -3.423954 -1.952081
26 1 0 2.388321 -5.422579 -0.510512
27 1 0 1.950272 -5.294592 1.923844
28 1 0 1.098583 -3.190016 2.930093
29 1 0 0.680702 -1.224811 1.506470
30 1 0 3.348043 -0.182656 1.132595
31 1 0 3.432704 -0.529148 -0.637129
32 1 0 7.421725 -0.422421 0.433275
33 1 0 6.121691 -1.031781 1.466506
34 1 0 6.166474 -1.464747 -0.250023
35 1 0 6.716719 1.702583 -1.823939
36 1 0 5.089383 2.377245 -1.915624
37 1 0 5.388589 0.707824 -2.429221
38 1 0 5.008224 3.124539 1.061351
39 1 0 5.265967 1.901921 2.318960
40 1 0 6.629963 2.508213 1.376451
41 6 0 0.061704 2.541981 -0.097867
42 6 0 -0.293946 3.627478 -0.903222
43 6 0 -0.336601 2.516847 1.241108
44 6 0 -1.062836 4.659537 -0.379446
45 1 0 -0.016817 3.638878 -1.954232
46 6 0 -1.109159 3.549247 1.762501
47 1 0 -0.063575 1.672024 1.867822
48 6 0 -1.474143 4.619472 0.951429
49 1 0 -1.361858 5.484874 -1.016570
50 1 0 -1.434867 3.504789 2.796243
51 1 0 -2.087344 5.419571 1.352490
------
b-TS2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.106919 -0.387922 -1.448679
2 6 0 1.129452 1.063682 -1.847266
3 6 0 0.151819 -0.729930 -0.503346
4 6 0 1.444560 0.994619 -0.392042
5 6 0 0.257096 -2.063619 0.180863
6 8 0 0.027078 -3.061004 -0.470394
7 6 0 0.587561 -2.092579 1.633110
8 6 0 0.877176 -3.334616 2.205195
9 6 0 1.206990 -3.416595 3.551145
10 6 0 1.242172 -2.260457 4.331718
11 6 0 0.945194 -1.022250 3.767640
12 6 0 0.620803 -0.934563 2.417495
13 6 0 2.811987 1.025712 0.173523
14 14 0 3.111764 2.812952 0.842549
15 6 0 4.964949 3.020729 1.050348
16 6 0 2.402470 4.037432 -0.391699
17 6 0 2.210950 2.916325 2.484269
18 49 0 -1.909675 0.174768 -0.300089
19 35 0 -1.567800 2.309826 1.058099
20 35 0 -2.615509 0.767590 -2.634955
21 35 0 -3.296818 -1.482480 0.938210
22 1 0 0.177686 1.522235 -2.110341
23 1 0 1.958383 1.327324 -2.498196
24 1 0 0.652660 1.355451 0.257825
25 1 0 0.830691 -4.216854 1.574841
26 1 0 1.429447 -4.380126 3.997402
27 1 0 1.492985 -2.326867 5.385551
28 1 0 0.949757 -0.125888 4.378800
29 1 0 0.356194 0.034366 1.999838
30 1 0 2.890496 0.367523 1.048528
31 1 0 3.572417 0.735691 -0.556642
32 1 0 5.194366 4.005441 1.468487
33 1 0 5.374624 2.266874 1.728778
34 1 0 5.485293 2.934479 0.092184
35 1 0 2.591934 5.064137 -0.064748
36 1 0 1.316976 3.918320 -0.482428
37 1 0 2.846684 3.918724 -1.385041
38 1 0 1.135388 2.747011 2.359255
39 1 0 2.597391 2.175889 3.192078
40 1 0 2.334617 3.906159 2.933780
41 6 0 2.246493 -1.246708 -1.882724
42 6 0 2.543732 -1.278483 -3.247696
43 6 0 3.002342 -2.018470 -0.995077
44 6 0 3.571223 -2.086414 -3.723689
45 1 0 1.951371 -0.684854 -3.938465
46 6 0 4.040689 -2.809582 -1.471362
47 1 0 2.790923 -1.994925 0.070251
48 6 0 4.323148 -2.849081 -2.835152
49 1 0 3.783640 -2.117670 -4.786901
50 1 0 4.627988 -3.400130 -0.776357
51 1 0 5.128948 -3.475358 -3.203501
------
b-TS3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.648052 0.497846 -1.063672
2 6 0 2.719129 0.199326 -2.077453
3 6 0 0.304498 -0.589880 -0.532384
4 6 0 3.138910 0.899880 -0.995590
5 6 0 0.414998 1.915926 -1.494048
6 8 0 0.575405 2.224155 -2.653310
7 6 0 -0.788746 4.712643 1.481392
8 6 0 -0.297028 3.474326 1.882586
9 6 0 0.112257 2.549443 0.927549
10 6 0 0.021430 2.869206 -0.429212
11 6 0 -0.463166 4.119669 -0.831438
12 6 0 -0.867572 5.037295 0.125001
13 6 0 3.656710 0.305446 0.256223
14 14 0 5.574911 0.248691 0.229289
15 6 0 6.148555 -0.320239 1.925095
16 6 0 6.090108 -0.967513 -1.104926
17 6 0 6.221957 1.970793 -0.155855
18 49 0 -1.980523 -0.433471 0.043119
19 35 0 -2.750836 -2.705605 -0.649857
20 35 0 -3.140668 1.414415 -1.168855
21 35 0 -1.774405 -0.138907 2.536376
22 1 0 2.419814 0.696964 -2.993503
23 1 0 2.759778 -0.887370 -2.072171
24 1 0 3.133358 1.989937 -1.057657
25 1 0 -1.120530 5.428326 2.226788
26 1 0 -0.245993 3.216807 2.934869
27 1 0 0.493485 1.583697 1.244596
28 1 0 -0.531759 4.336118 -1.892091
29 1 0 -1.257205 6.002006 -0.181596
30 1 0 3.348161 0.891076 1.129880
31 1 0 3.300865 -0.724262 0.379495
32 1 0 7.239551 -0.393360 1.961661
33 1 0 5.833880 0.380750 2.703727
34 1 0 5.738857 -1.304338 2.171111
35 1 0 7.179616 -1.048784 -1.161507
36 1 0 5.727334 -0.649522 -2.087156
37 1 0 5.689775 -1.966099 -0.904144
38 1 0 7.315294 1.991919 -0.124583
39 1 0 5.913210 2.295195 -1.154253
40 1 0 5.854589 2.705358 0.567388
41 6 0 0.786652 -1.939038 -0.240334
42 6 0 0.981103 -2.345814 1.084633
43 6 0 1.027682 -2.826118 -1.295644
44 6 0 1.450808 -3.627845 1.344013
45 1 0 0.760598 -1.659910 1.897277
46 6 0 1.488316 -4.108807 -1.021545
47 1 0 0.827890 -2.512077 -2.315389
48 6 0 1.703644 -4.509532 0.294974
49 1 0 1.605950 -3.942280 2.370517
50 1 0 1.667780 -4.799674 -1.838326
51 1 0 2.056377 -5.513942 0.504222
------
b-IN2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.082859 0.576672 -1.398587
2 6 0 2.490452 0.449183 -2.060183
3 6 0 0.408482 -0.457000 -0.756377
4 6 0 2.611078 0.959521 -0.711266
5 6 0 0.396765 1.880550 -1.806847
6 8 0 0.473896 2.216755 -2.970206
7 6 0 -1.613905 4.353496 1.028196
8 6 0 -0.800550 3.325299 1.493391
9 6 0 -0.124932 2.514798 0.586295
10 6 0 -0.278527 2.722902 -0.787387
11 6 0 -1.085883 3.769398 -1.248659
12 6 0 -1.749688 4.581021 -0.342519
13 6 0 3.244856 0.220459 0.401589
14 14 0 5.104379 0.713329 0.504002
15 6 0 5.826179 -0.255777 1.937171
16 6 0 5.917259 0.248352 -1.123556
17 6 0 5.220293 2.564110 0.802236
18 49 0 -1.678808 -0.478511 0.135011
19 35 0 -2.403522 -2.856549 -0.285799
20 35 0 -3.412089 1.068244 -0.793139
21 35 0 -1.163057 -0.175766 2.621298
22 1 0 2.556534 1.128275 -2.903944
23 1 0 2.860638 -0.554109 -2.227846
24 1 0 2.530876 2.038565 -0.574304
25 1 0 -2.151579 4.977246 1.734923
26 1 0 -0.703680 3.132982 2.556393
27 1 0 0.505167 1.714072 0.962121
28 1 0 -1.193814 3.908807 -2.318846
29 1 0 -2.390147 5.380479 -0.699136
30 1 0 2.782017 0.456706 1.367479
31 1 0 3.212604 -0.862816 0.250126
32 1 0 6.889947 -0.031147 2.058894
33 1 0 5.322236 -0.007004 2.875485
34 1 0 5.727698 -1.333141 1.776063
35 1 0 6.990408 0.458816 -1.092546
36 1 0 5.494710 0.815860 -1.958775
37 1 0 5.794244 -0.817352 -1.340127
38 1 0 6.259849 2.859049 0.973886
39 1 0 4.856080 3.138398 -0.055299
40 1 0 4.642172 2.863262 1.681742
41 6 0 1.009275 -1.785504 -0.650025
42 6 0 1.416115 -2.472188 -1.808771
43 6 0 1.068714 -2.445755 0.591859
44 6 0 1.883169 -3.777302 -1.721325
45 1 0 1.295283 -2.001344 -2.779527
46 6 0 1.595991 -3.726605 0.675396
47 1 0 0.718067 -1.941587 1.488474
48 6 0 1.995042 -4.397945 -0.479159
49 1 0 2.154821 -4.312095 -2.625100
50 1 0 1.659176 -4.215649 1.641351
51 1 0 2.370928 -5.413559 -0.412867
------
b-TS4
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.212031 1.483972 -0.471084
2 6 0 -0.746539 1.408844 -1.593264
3 6 0 -0.011412 0.425040 0.406262
4 6 0 -1.541841 1.018577 -0.326824
5 6 0 0.851417 2.831921 -0.152619
6 8 0 0.197623 3.758769 0.271528
7 6 0 4.989209 3.164221 -1.102906
8 6 0 4.329592 1.965097 -1.360648
9 6 0 2.978951 1.838003 -1.053755
10 6 0 2.293580 2.920244 -0.490303
11 6 0 2.956749 4.125961 -0.235450
12 6 0 4.304638 4.243750 -0.540886
13 6 0 -2.370703 2.021213 0.424438
14 14 0 -4.131075 2.125335 -0.310927
15 6 0 -5.034461 3.507255 0.585656
16 6 0 -4.003997 2.498910 -2.151782
17 6 0 -4.984752 0.473836 -0.041398
18 49 0 0.238664 -1.712796 -0.285295
19 35 0 1.620653 -2.910941 1.406134
20 35 0 1.384065 -1.530680 -2.535497
21 35 0 -2.138039 -2.545494 -0.533731
22 1 0 -0.637020 0.593973 -2.307775
23 1 0 -0.979838 2.369129 -2.049211
24 1 0 -2.028469 0.048588 -0.447674
25 1 0 6.043770 3.260446 -1.340739
26 1 0 4.860187 1.127586 -1.800215
27 1 0 2.473619 0.898823 -1.268346
28 1 0 2.398010 4.947156 0.201506
29 1 0 4.826106 5.174100 -0.343031
30 1 0 -2.469843 1.696183 1.467862
31 1 0 -1.900333 3.007472 0.438992
32 1 0 -6.061675 3.598026 0.220209
33 1 0 -5.078642 3.316029 1.661798
34 1 0 -4.538073 4.470134 0.434413
35 1 0 -5.000580 2.619891 -2.586866
36 1 0 -3.510090 1.685109 -2.693116
37 1 0 -3.448530 3.423658 -2.338555
38 1 0 -6.014194 0.506406 -0.411192
39 1 0 -4.472467 -0.342348 -0.561619
40 1 0 -5.020633 0.217737 1.022248
41 6 0 0.254664 0.535056 1.864991
42 6 0 1.400711 1.132400 2.396519
43 6 0 -0.670641 -0.063608 2.730863
44 6 0 1.605259 1.145480 3.772743
45 1 0 2.154705 1.554822 1.739655
46 6 0 -0.473568 -0.027764 4.105549
47 1 0 -1.544094 -0.565982 2.317265
48 6 0 0.667216 0.575958 4.628985
49 1 0 2.505724 1.597251 4.175166
50 1 0 -1.200305 -0.488499 4.766075
51 1 0 0.831816 0.589275 5.701151
------
P3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.082239 -1.075090 -0.432709
2 6 0 1.340835 -1.585984 -0.334017
3 6 0 0.304663 0.198791 -0.680513
4 6 0 1.783430 -0.132421 -0.707040
5 6 0 -0.307889 1.521256 -0.937797
6 8 0 0.274526 2.307690 -1.666127
7 6 0 -1.599674 1.895802 -0.281257
8 6 0 -2.364493 2.916404 -0.852555
9 6 0 -3.567038 3.294577 -0.268407
10 6 0 -4.000261 2.668822 0.900149
11 6 0 -3.230105 1.666449 1.484323
12 6 0 -2.032751 1.277086 0.893703
13 6 0 2.682344 0.609786 0.277382
14 14 0 4.470785 -0.008624 0.330627
15 6 0 5.459728 1.108173 1.481188
16 6 0 4.541725 -1.780339 0.976222
17 6 0 5.201798 0.046491 -1.404860
18 1 0 1.616548 -2.377383 -1.039302
19 1 0 1.644009 -1.886386 0.675492
20 1 0 2.192822 -0.078029 -1.722779
21 1 0 -1.996037 3.396182 -1.753801
22 1 0 -4.166963 4.078653 -0.719066
23 1 0 -4.938453 2.966583 1.358025
24 1 0 -3.562616 1.186326 2.398748
25 1 0 -1.428166 0.496475 1.344382
26 1 0 2.691809 1.674852 0.009226
27 1 0 2.245762 0.547639 1.284800
28 1 0 6.503391 0.784820 1.543338
29 1 0 5.450237 2.144124 1.129305
30 1 0 5.045441 1.095569 2.493993
31 1 0 5.580582 -2.099756 1.106379
32 1 0 4.064177 -2.480314 0.283714
33 1 0 4.042138 -1.871339 1.946102
34 1 0 4.696728 -0.659855 -2.071062
35 1 0 5.106926 1.044883 -1.842531
36 1 0 6.264370 -0.214612 -1.389679
37 6 0 -1.338181 -1.820276 -0.347637
38 6 0 -1.351143 -3.058220 0.306156
39 6 0 -2.524903 -1.345219 -0.923170
40 6 0 -2.527590 -3.792011 0.410441
41 1 0 -0.430735 -3.439515 0.739880
42 6 0 -3.698381 -2.080302 -0.820567
43 1 0 -2.518287 -0.401296 -1.458935
44 6 0 -3.704550 -3.302693 -0.150095
45 1 0 -2.525022 -4.747036 0.925985
46 1 0 -4.610525 -1.701923 -1.270504
47 1 0 -4.623095 -3.875865 -0.074419
------
P4
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.750503 -0.038485 0.174243
2 6 0 -0.118281 -1.250158 0.459853
3 6 0 -0.260960 0.851763 0.368457
4 6 0 -1.287502 -0.236082 0.638015
5 6 0 2.143623 0.107872 -0.292530
6 8 0 2.561083 1.169520 -0.733200
7 6 0 4.849834 -3.219700 -0.406488
8 6 0 3.837540 -3.208148 0.548478
9 6 0 2.935723 -2.148646 0.596949
10 6 0 3.051971 -1.086636 -0.302309
11 6 0 4.087078 -1.093240 -1.242840
12 6 0 4.974969 -2.158645 -1.302334
13 6 0 -2.417760 -0.347955 -0.389363
14 14 0 -3.657854 -1.726718 -0.010319
15 6 0 -4.856042 -1.894654 -1.452863
16 6 0 -2.760066 -3.358750 0.273308
17 6 0 -4.606178 -1.260281 1.551376
18 1 0 0.114412 -1.817249 1.366109
19 1 0 -0.243200 -1.954187 -0.370186
20 1 0 -1.682781 -0.218692 1.663266
21 1 0 5.545598 -4.051773 -0.449952
22 1 0 3.750721 -4.023990 1.258739
23 1 0 2.163700 -2.136942 1.356934
24 1 0 4.174534 -0.247876 -1.917148
25 1 0 5.768223 -2.162746 -2.042910
26 1 0 -2.970900 0.599515 -0.443206
27 1 0 -1.975692 -0.492929 -1.384379
28 1 0 -5.598423 -2.674908 -1.259703
29 1 0 -5.393543 -0.957941 -1.629287
30 1 0 -4.328318 -2.156089 -2.375020
31 1 0 -3.472739 -4.157569 0.501099
32 1 0 -2.062181 -3.284748 1.113473
33 1 0 -2.189875 -3.662613 -0.609878
34 1 0 -5.352877 -2.021056 1.798522
35 1 0 -3.939096 -1.161315 2.413565
36 1 0 -5.130689 -0.308185 1.422460
37 6 0 -0.493676 2.294224 0.373013
38 6 0 -1.695275 2.758118 0.934077
39 6 0 0.413231 3.228112 -0.150666
40 6 0 -1.983435 4.115757 0.977334
41 1 0 -2.400769 2.044600 1.351221
42 6 0 0.116446 4.585330 -0.108822
43 1 0 1.338191 2.872248 -0.586433
44 6 0 -1.077027 5.034020 0.452433
45 1 0 -2.913380 4.457910 1.419956
46 1 0 0.823786 5.299204 -0.518919
47 1 0 -1.300636 6.095928 0.481238
------
c
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.039361 1.230174 -0.754906
2 6 0 0.147252 1.060125 -1.028818
3 6 0 1.475582 1.302813 -1.692182
4 8 0 1.538988 1.171823 -2.888851
5 6 0 2.600192 1.694760 -0.815274
6 6 0 3.859539 1.841866 -1.404860
7 6 0 4.948682 2.182012 -0.616298
8 6 0 4.782733 2.373341 0.755960
9 6 0 3.527723 2.228864 1.342623
10 6 0 2.431548 1.891587 0.556910
11 49 0 0.050084 -0.985101 0.322017
12 1 0 3.960463 1.673880 -2.471786
13 1 0 5.930019 2.291392 -1.065205
14 1 0 5.638245 2.633121 1.371124
15 1 0 3.400634 2.372947 2.409904
16 1 0 1.454336 1.778818 1.019197
17 6 0 -2.406593 1.333521 -0.385022
18 6 0 -3.394140 0.865787 -1.268401
19 6 0 -2.750667 1.870997 0.866737
20 6 0 -4.727129 0.958944 -0.901312
21 1 0 -3.098103 0.427139 -2.215087
22 6 0 -4.089164 1.953762 1.219095
23 1 0 -1.968272 2.192781 1.545724
24 6 0 -5.070976 1.502809 0.336666
25 1 0 -5.498259 0.598490 -1.572562
26 1 0 -4.369167 2.361299 2.183889
27 1 0 -6.116428 1.566978 0.620934
28 17 0 -0.169133 -0.037849 2.489843
29 17 0 2.174656 -1.775489 -0.306233
30 17 0 -1.821752 -2.210767 -0.419318
------
c-TS1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.219663 1.157061 -0.541350
2 6 0 1.680355 1.898937 -1.589557
3 6 0 -0.324417 -0.099864 -0.702765
4 6 0 2.214749 1.703895 -0.356869
5 6 0 0.583062 -1.165773 -1.238070
6 8 0 0.993569 -1.079078 -2.375713
7 6 0 0.930010 -2.287473 -0.329212
8 6 0 1.597666 -3.388031 -0.873158
9 6 0 1.950536 -4.452056 -0.054606
10 6 0 1.643872 -4.415823 1.305795
11 6 0 0.985767 -3.315669 1.850177
12 6 0 0.626862 -2.248763 1.033910
13 6 0 3.019591 0.535063 0.048706
14 14 0 4.884600 0.991807 0.113201
15 6 0 5.783758 -0.479098 0.856490
16 6 0 5.451922 1.322931 -1.644798
17 6 0 5.101843 2.522198 1.183152
18 49 0 -2.439531 -0.662826 -0.059365
19 1 0 1.221276 2.845717 -1.852549
20 1 0 1.800084 1.158620 -2.375785
21 1 0 2.075586 2.485809 0.391473
22 1 0 1.816084 -3.392636 -1.935812
23 1 0 2.455762 -5.315026 -0.475281
24 1 0 1.914050 -5.252672 1.941887
25 1 0 0.740155 -3.290172 2.906246
26 1 0 0.109495 -1.395861 1.467297
27 1 0 2.733212 0.171823 1.043047
28 1 0 2.930038 -0.286036 -0.670286
29 1 0 6.865226 -0.314016 0.861902
30 1 0 5.465839 -0.654098 1.888484
31 1 0 5.585591 -1.390715 0.285106
32 1 0 6.507442 1.609709 -1.667954
33 1 0 4.874305 2.133250 -2.099983
34 1 0 5.332472 0.432915 -2.270017
35 1 0 4.622771 3.397103 0.733151
36 1 0 4.675509 2.376682 2.180494
37 1 0 6.163354 2.755871 1.308488
38 6 0 -0.800125 2.387612 -0.070165
39 6 0 -1.400767 3.276161 -0.974106
40 6 0 -0.846198 2.632882 1.309972
41 6 0 -2.042864 4.406808 -0.493002
42 1 0 -1.387926 3.048892 -2.035283
43 6 0 -1.493287 3.768314 1.779047
44 1 0 -0.412182 1.913502 1.996999
45 6 0 -2.086156 4.652368 0.879680
46 1 0 -2.525451 5.088246 -1.184574
47 1 0 -1.548775 3.954179 2.845743
48 1 0 -2.597336 5.534671 1.251139
49 17 0 -3.914221 0.881141 -1.091470
50 17 0 -2.318358 -0.375835 2.318278
51 17 0 -2.611633 -2.908839 -0.784442
------
c-IN1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -0.167526 -1.297579 -0.677126
2 6 0 -1.471943 -1.812463 -1.399188
3 6 0 0.200281 0.010452 -0.673196
4 6 0 -1.996199 -1.492370 -0.101974
5 6 0 -0.681807 1.083982 -1.230575
6 8 0 -1.080250 1.002083 -2.381437
7 6 0 -1.009261 2.246173 -0.361740
8 6 0 -1.638242 3.350710 -0.942566
9 6 0 -1.973088 4.444838 -0.156748
10 6 0 -1.688181 4.435976 1.209273
11 6 0 -1.069291 3.332679 1.791859
12 6 0 -0.729081 2.235913 1.007199
13 6 0 -2.920416 -0.412475 0.176445
14 14 0 -4.706196 -1.202567 0.185480
15 6 0 -5.850989 0.222540 0.590234
16 6 0 -5.024875 -1.901182 -1.524338
17 6 0 -4.760975 -2.538044 1.500354
18 49 0 2.271505 0.625042 -0.081577
19 1 0 -1.327689 -2.864257 -1.632532
20 1 0 -1.780620 -1.184130 -2.229422
21 1 0 -1.788982 -2.199871 0.701260
22 1 0 -1.836963 3.334696 -2.009019
23 1 0 -2.445713 5.311346 -0.607135
24 1 0 -1.941279 5.297788 1.818554
25 1 0 -0.831033 3.329426 2.849994
26 1 0 -0.226064 1.390082 1.469978
27 1 0 -2.783928 0.046940 1.159759
28 1 0 -2.960680 0.346317 -0.609690
29 1 0 -6.890884 -0.117592 0.602746
30 1 0 -5.624338 0.647051 1.572173
31 1 0 -5.766491 1.020377 -0.152800
32 1 0 -6.054453 -2.262900 -1.602391
33 1 0 -4.362573 -2.743257 -1.747743
34 1 0 -4.880666 -1.140592 -2.297544
35 1 0 -4.138682 -3.398393 1.236422
36 1 0 -4.425666 -2.159083 2.470447
37 1 0 -5.784882 -2.902830 1.625447
38 6 0 0.701936 -2.368951 -0.112294
39 6 0 1.171985 -3.398270 -0.931661
40 6 0 1.133163 -2.289553 1.214326
41 6 0 2.083348 -4.321646 -0.434275
42 1 0 0.868028 -3.444826 -1.974236
43 6 0 2.048668 -3.213285 1.708170
44 1 0 0.783408 -1.481382 1.851334
45 6 0 2.524759 -4.227602 0.883630
46 1 0 2.469055 -5.099979 -1.083858
47 1 0 2.399510 -3.123738 2.730554
48 1 0 3.249677 -4.939658 1.263581
49 17 0 3.841571 -0.974775 -0.873985
50 17 0 2.279250 0.798270 2.328010
51 17 0 2.468197 2.764246 -1.111007
------
c-TS2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.670198 -1.059585 -1.125593
2 6 0 0.666949 -0.032908 -2.212082
3 6 0 -0.289644 -0.823374 -0.146315
4 6 0 0.862845 0.677421 -0.896154
5 6 0 -0.162831 -1.524383 1.178672
6 8 0 -0.302510 -2.728594 1.207615
7 6 0 0.098254 -0.705339 2.395963
8 6 0 0.522360 -1.379673 3.545409
9 6 0 0.800543 -0.667108 4.703891
10 6 0 0.641719 0.718824 4.723890
11 6 0 0.204197 1.392204 3.585936
12 6 0 -0.062554 0.684185 2.417787
13 6 0 2.193458 1.086846 -0.366882
14 14 0 2.387757 2.980008 -0.659548
15 6 0 4.212214 3.385184 -0.486398
16 6 0 1.740268 3.391391 -2.373156
17 6 0 1.355909 3.827063 0.659195
18 49 0 -2.380627 -0.089775 -0.545445
19 1 0 -0.277879 0.164067 -2.715880
20 1 0 1.535221 -0.067573 -2.864189
21 1 0 0.032723 1.323993 -0.624814
22 1 0 0.620400 -2.459987 3.503422
23 1 0 1.132617 -1.189109 5.595158
24 1 0 0.851694 1.273788 5.632587
25 1 0 0.056279 2.466861 3.606526
26 1 0 -0.432241 1.223569 1.548370
27 1 0 2.239890 0.947955 0.721005
28 1 0 3.008770 0.517878 -0.822630
29 1 0 4.380884 4.461002 -0.591370
30 1 0 4.593873 3.081223 0.492627
31 1 0 4.804075 2.877442 -1.253517
32 1 0 1.893923 4.451170 -2.596893
33 1 0 0.664250 3.196852 -2.440690
34 1 0 2.245200 2.811901 -3.152380
35 1 0 0.291437 3.592806 0.542837
36 1 0 1.671067 3.517117 1.661002
37 1 0 1.459328 4.914464 0.595318
38 6 0 1.855390 -1.952983 -1.004422
39 6 0 2.229923 -2.667396 -2.146106
40 6 0 2.584342 -2.113148 0.178305
41 6 0 3.304069 -3.549927 -2.100975
42 1 0 1.662202 -2.546341 -3.064454
43 6 0 3.671592 -2.977188 0.212942
44 1 0 2.319724 -1.551974 1.069373
45 6 0 4.028428 -3.701734 -0.922696
46 1 0 3.575803 -4.114031 -2.986595
47 1 0 4.238442 -3.087850 1.131116
48 1 0 4.872575 -4.382439 -0.888013
49 17 0 -2.139751 2.322345 -0.424577
50 17 0 -2.867684 -0.704109 -2.793367
51 17 0 -3.731613 -0.969143 1.175258
------
c-TS3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.065107 0.553078 -0.985183
2 6 0 2.184280 0.804331 -1.953515
3 6 0 0.004081 -0.600206 -0.488211
4 6 0 2.420033 1.538899 -0.840105
5 6 0 -0.512969 1.877533 -1.385893
6 8 0 -0.332075 2.302670 -2.504467
7 6 0 -2.851220 3.934222 1.514048
8 6 0 -2.000030 2.917849 1.936630
9 6 0 -1.209506 2.247346 1.009360
10 6 0 -1.285082 2.592081 -0.342173
11 6 0 -2.132056 3.623331 -0.764483
12 6 0 -2.912919 4.290960 0.165125
13 6 0 3.005916 1.012134 0.414203
14 14 0 4.921073 1.053890 0.355556
15 6 0 5.541148 0.508077 2.043209
16 6 0 5.465025 -0.149794 -0.980396
17 6 0 5.495447 2.797685 -0.046099
18 49 0 -2.247573 -1.012746 0.047441
19 1 0 1.807240 1.258750 -2.862870
20 1 0 2.454761 -0.248521 -1.977839
21 1 0 2.195523 2.606292 -0.874286
22 1 0 -3.478102 4.447219 2.236328
23 1 0 -1.960362 2.627918 2.980823
24 1 0 -0.550339 1.453395 1.345741
25 1 0 -2.179713 3.860007 -1.821816
26 1 0 -3.584909 5.078452 -0.158486
27 1 0 2.663944 1.580141 1.285411
28 1 0 2.737146 -0.041346 0.558137
29 1 0 6.634376 0.475595 2.067195
30 1 0 5.209236 1.194955 2.827243
31 1 0 5.170548 -0.491152 2.290976
32 1 0 6.554884 -0.241493 -1.005023
33 1 0 5.135595 0.183756 -1.969067
34 1 0 5.047528 -1.146718 -0.803584
35 1 0 6.587819 2.852394 -0.069769
36 1 0 5.125747 3.116960 -1.025256
37 1 0 5.142023 3.516076 0.699741
38 6 0 0.787690 -1.801985 -0.209158
39 6 0 1.002967 -2.209421 1.112820
40 6 0 1.313749 -2.542155 -1.273647
41 6 0 1.792444 -3.325816 1.361566
42 1 0 0.549615 -1.654302 1.929125
43 6 0 2.091562 -3.663918 -1.010238
44 1 0 1.092587 -2.245085 -2.293783
45 6 0 2.339250 -4.050886 0.304618
46 1 0 1.967547 -3.638288 2.385455
47 1 0 2.495430 -4.241465 -1.834925
48 1 0 2.943499 -4.928983 0.506748
49 17 0 -2.115759 -0.741327 2.418282
50 17 0 -3.726731 0.416035 -1.119268
51 17 0 -2.363304 -3.265644 -0.662410
------
c-IN2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.515188 -0.493716 1.443224
2 6 0 1.935925 -0.644768 2.042205
3 6 0 0.041984 0.638434 0.772480
4 6 0 1.876051 -1.162088 0.683167
5 6 0 -0.421814 -1.610203 1.905607
6 8 0 -0.383888 -1.921288 3.077845
7 6 0 -3.053845 -3.607431 -0.791089
8 6 0 -1.974788 -2.897080 -1.307286
9 6 0 -1.098881 -2.248179 -0.443195
10 6 0 -1.313903 -2.295116 0.937442
11 6 0 -2.390263 -3.026875 1.451287
12 6 0 -3.256967 -3.678147 0.587498
13 6 0 2.582770 -0.555128 -0.470741
14 14 0 4.264425 -1.447373 -0.727688
15 6 0 5.066662 -0.662598 -2.230227
16 6 0 5.304922 -1.186881 0.815277
17 6 0 3.942591 -3.277952 -1.005512
18 49 0 -1.870894 0.911529 -0.399048
19 1 0 1.925428 -1.335151 2.878894
20 1 0 2.515637 0.258379 2.183406
21 1 0 1.593643 -2.208222 0.561610
22 1 0 -3.747202 -4.100064 -1.465018
23 1 0 -1.818503 -2.822150 -2.377978
24 1 0 -0.264517 -1.695670 -0.863366
25 1 0 -2.538202 -3.050391 2.525514
26 1 0 -4.105394 -4.225832 0.983515
27 1 0 1.999866 -0.642148 -1.397290
28 1 0 2.804405 0.503146 -0.301117
29 1 0 6.038988 -1.121882 -2.431994
30 1 0 4.444631 -0.787469 -3.121150
31 1 0 5.227311 0.408570 -2.077774
32 1 0 6.296333 -1.632876 0.691975
33 1 0 4.843364 -1.648755 1.693733
34 1 0 5.444551 -0.122019 1.025830
35 1 0 4.869543 -3.792392 -1.275880
36 1 0 3.551683 -3.764419 -0.106415
37 1 0 3.226090 -3.438597 -1.816763
38 6 0 0.854463 1.848058 0.723595
39 6 0 1.363185 2.395464 1.918531
40 6 0 1.047026 2.548893 -0.483861
41 6 0 2.050234 3.600913 1.902127
42 1 0 1.156440 1.898677 2.861410
43 6 0 1.791262 3.719546 -0.497315
44 1 0 0.643991 2.151536 -1.411491
45 6 0 2.284293 4.252680 0.692497
46 1 0 2.402456 4.032421 2.832897
47 1 0 1.955002 4.235522 -1.436834
48 1 0 2.834496 5.187838 0.679716
49 17 0 -3.899858 -0.143832 0.209108
50 17 0 -0.921717 0.324372 -2.567568
51 17 0 -2.186287 3.274378 -0.323390
------
c-TS4
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.384384 1.027595 -0.493523
2 6 0 -0.571912 1.124877 -1.617998
3 6 0 0.059599 -0.068366 0.299401
4 6 0 -1.414217 0.711075 -0.392649
5 6 0 1.151994 2.272979 -0.073193
6 8 0 0.602035 3.211231 0.459873
7 6 0 5.296093 2.247776 -1.047842
8 6 0 4.497181 1.184179 -1.459979
9 6 0 3.140596 1.174727 -1.151972
10 6 0 2.591298 2.242843 -0.432664
11 6 0 3.393669 3.314810 -0.025237
12 6 0 4.746307 3.312855 -0.331560
13 6 0 -2.148743 1.724205 0.437106
14 14 0 -3.887434 2.038223 -0.291340
15 6 0 -4.705644 3.363750 0.757608
16 6 0 -3.705717 2.621020 -2.072477
17 6 0 -4.851840 0.427833 -0.225978
18 49 0 0.084668 -2.139866 -0.566612
19 1 0 -0.515673 0.361679 -2.393243
20 1 0 -0.714849 2.134720 -1.998220
21 1 0 -1.986533 -0.199528 -0.577773
22 1 0 6.354901 2.248906 -1.286307
23 1 0 4.926208 0.360123 -2.019219
24 1 0 2.525773 0.340984 -1.487628
25 1 0 2.935293 4.127852 0.528382
26 1 0 5.375620 4.137944 -0.015673
27 1 0 -2.284150 1.326132 1.450910
28 1 0 -1.590765 2.659854 0.527717
29 1 0 -5.709139 3.589814 0.384965
30 1 0 -4.801026 3.039043 1.797875
31 1 0 -4.126113 4.291377 0.745715
32 1 0 -4.682635 2.881607 -2.490936
33 1 0 -3.277128 1.841035 -2.710263
34 1 0 -3.069505 3.509386 -2.140752
35 1 0 -5.860208 0.566493 -0.627679
36 1 0 -4.372489 -0.368857 -0.804815
37 1 0 -4.950841 0.070325 0.803715
38 6 0 0.319617 -0.116420 1.761714
39 6 0 1.474673 0.388004 2.365869
40 6 0 -0.639368 -0.765400 2.551717
41 6 0 1.653763 0.261773 3.739648
42 1 0 2.254613 0.848352 1.767134
43 6 0 -0.466915 -0.868053 3.926331
44 1 0 -1.520250 -1.195970 2.076426
45 6 0 0.682151 -0.354614 4.522784
46 1 0 2.560322 0.643722 4.197087
47 1 0 -1.219611 -1.367349 4.526956
48 1 0 0.827463 -0.449290 5.593752
49 17 0 1.347516 -3.531907 0.860271
50 17 0 1.088176 -1.808718 -2.724068
51 17 0 -2.255813 -2.667292 -0.718966
------
InCl3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 49 0 0.048081 -1.392319 0.315412
2 17 0 -1.777312 -2.215544 -0.872118
3 17 0 2.209525 -1.770296 -0.462396
4 17 0 -0.289745 -0.193265 2.281765
------
d
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.026851 1.166885 -0.708502
2 6 0 0.154275 0.941173 -0.968302
3 6 0 1.463895 1.214545 -1.650381
4 8 0 1.534155 1.036089 -2.840985
5 6 0 2.575904 1.690055 -0.796553
6 6 0 3.822408 1.877334 -1.401847
7 6 0 4.903965 2.278620 -0.631555
8 6 0 4.743199 2.491691 0.738443
9 6 0 3.500018 2.310790 1.340016
10 6 0 2.412173 1.911548 0.571975
11 49 0 0.090292 -1.236927 0.261132
12 1 0 3.920652 1.688778 -2.465679
13 1 0 5.875878 2.418172 -1.092532
14 1 0 5.593476 2.797133 1.339731
15 1 0 3.377203 2.473089 2.405348
16 1 0 1.443302 1.766605 1.042278
17 6 0 -2.389847 1.338076 -0.359298
18 6 0 -3.390297 0.895930 -1.242640
19 6 0 -2.726090 1.926235 0.872381
20 6 0 -4.721883 1.047874 -0.888579
21 1 0 -3.106484 0.433963 -2.182052
22 6 0 -4.062374 2.070395 1.212001
23 1 0 -1.937338 2.248979 1.543535
24 6 0 -5.054296 1.631425 0.334403
25 1 0 -5.501306 0.705794 -1.559997
26 1 0 -4.333324 2.518905 2.161136
27 1 0 -6.098649 1.743002 0.607836
28 53 0 -0.267742 -0.399694 2.823159
29 53 0 -1.960829 -2.642299 -0.784651
30 53 0 2.568156 -2.096033 -0.356779
------
d-TS1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 0.858592 1.364318 -0.578050
2 6 0 2.768711 1.824847 -1.703482
3 6 0 0.569998 0.128712 -0.699495
4 6 0 3.345140 1.578452 -0.497229
5 6 0 1.337011 -1.040553 -1.242153
6 8 0 1.683776 -1.039605 -2.404272
7 6 0 1.612067 -2.165046 -0.311923
8 6 0 2.053300 -3.375726 -0.852262
9 6 0 2.296275 -4.453380 -0.011592
10 6 0 2.106879 -4.321226 1.364761
11 6 0 1.681377 -3.109873 1.904962
12 6 0 1.434109 -2.029362 1.065971
13 6 0 4.029194 0.327969 -0.121837
14 14 0 5.936738 0.566962 -0.156294
15 6 0 6.696854 -1.032824 0.465881
16 6 0 6.441211 0.918581 -1.929581
17 6 0 6.388745 2.005308 0.967271
18 49 0 -1.623089 -0.257666 -0.073350
19 1 0 2.428112 2.821246 -1.961193
20 1 0 2.759545 1.070149 -2.485281
21 1 0 3.341855 2.378727 0.245084
22 1 0 2.175916 -3.453821 -1.927471
23 1 0 2.623155 -5.401300 -0.425750
24 1 0 2.287809 -5.169075 2.017825
25 1 0 1.528262 -3.007860 2.974059
26 1 0 1.096481 -1.085209 1.485621
27 1 0 3.760720 0.004277 0.890845
28 1 0 3.810266 -0.480609 -0.826934
29 1 0 7.789346 -0.979573 0.439749
30 1 0 6.395655 -1.238301 1.497228
31 1 0 6.387764 -1.882215 -0.150199
32 1 0 7.523979 1.054114 -2.007546
33 1 0 5.961665 1.827435 -2.305389
34 1 0 6.158686 0.092209 -2.588764
35 1 0 5.992200 2.951688 0.587273
36 1 0 6.001664 1.856530 1.980013
37 1 0 7.475470 2.109186 1.040111
38 6 0 0.468407 2.673173 -0.117053
39 6 0 0.008815 3.637876 -1.026117
40 6 0 0.474831 2.941767 1.259200
41 6 0 -0.444339 4.861159 -0.555161
42 1 0 -0.015756 3.405179 -2.086231
43 6 0 0.013608 4.168299 1.720269
44 1 0 0.815713 2.179063 1.952084
45 6 0 -0.442429 5.124350 0.815027
46 1 0 -0.816826 5.603076 -1.252661
47 1 0 -0.000013 4.372205 2.785145
48 1 0 -0.806868 6.079201 1.179469
49 53 0 -1.583819 -0.032476 2.663856
50 53 0 -3.171125 1.636240 -1.253334
51 53 0 -2.111436 -2.778523 -0.949108
------
d-IN1
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.226857 1.427830 -0.683233
2 6 0 2.564702 1.734821 -1.465322
3 6 0 0.681577 0.183450 -0.648743
4 6 0 3.116371 1.385932 -0.187386
5 6 0 1.410887 -1.001460 -1.203561
6 8 0 1.754082 -1.011461 -2.374720
7 6 0 1.643538 -2.163420 -0.303173
8 6 0 2.058721 -3.371570 -0.869545
9 6 0 2.279100 -4.472912 -0.053975
10 6 0 2.094571 -4.368318 1.325687
11 6 0 1.694260 -3.161429 1.893561
12 6 0 1.468588 -2.057908 1.078205
13 6 0 3.907242 0.206176 0.077214
14 14 0 5.776969 0.765227 -0.072200
15 6 0 6.757298 -0.773756 0.347768
16 6 0 6.057086 1.321703 -1.839138
17 6 0 6.087826 2.152157 1.151193
18 49 0 -1.477020 -0.206887 -0.100954
19 1 0 2.558088 2.788650 -1.731420
20 1 0 2.747056 1.047880 -2.286453
21 1 0 3.037137 2.131738 0.603661
22 1 0 2.177554 -3.427269 -1.946615
23 1 0 2.582683 -5.418811 -0.490175
24 1 0 2.255979 -5.235086 1.958803
25 1 0 1.536815 -3.081226 2.963900
26 1 0 1.137630 -1.122194 1.522114
27 1 0 3.787430 -0.199766 1.085448
28 1 0 3.804892 -0.575305 -0.680255
29 1 0 7.829745 -0.573525 0.263875
30 1 0 6.555850 -1.105160 1.370196
31 1 0 6.514293 -1.596024 -0.330735
32 1 0 7.118442 1.526062 -2.009058
33 1 0 5.505418 2.237594 -2.071323
34 1 0 5.749880 0.549630 -2.551167
35 1 0 5.534682 3.059107 0.889144
36 1 0 5.806041 1.861497 2.167607
37 1 0 7.150949 2.410527 1.165046
38 6 0 0.566298 2.631743 -0.103660
39 6 0 0.276598 3.739079 -0.906311
40 6 0 0.179034 2.636447 1.238759
41 6 0 -0.414335 4.822344 -0.377369
42 1 0 0.542512 3.731022 -1.960205
43 6 0 -0.517789 3.718745 1.765317
44 1 0 0.407798 1.780608 1.868131
45 6 0 -0.815557 4.811698 0.957021
46 1 0 -0.661887 5.665791 -1.012992
47 1 0 -0.834978 3.697568 2.802506
48 1 0 -1.367465 5.652787 1.363347
49 53 0 -1.687143 -0.433995 2.646495
50 53 0 -2.037500 -2.596998 -1.297103
51 53 0 -3.029132 1.810273 -1.069352
------
d-TS2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.574640 0.698125 -1.200059
2 6 0 -2.126071 -0.731482 -1.463024
3 6 0 -0.294102 0.874735 -0.743142
4 6 0 -2.303112 -0.552144 -0.040687
5 6 0 0.260765 2.275568 -0.746144
6 8 0 0.554694 2.760190 -1.819476
7 6 0 0.530504 2.940984 0.555391
8 6 0 1.234735 4.147386 0.549271
9 6 0 1.525117 4.778905 1.750598
10 6 0 1.116389 4.207658 2.956695
11 6 0 0.411752 3.006396 2.965120
12 6 0 0.115920 2.373461 1.762529
13 6 0 -3.551863 -0.148842 0.590709
14 14 0 -4.476164 -1.771901 1.144620
15 6 0 -6.089428 -1.178488 1.919994
16 6 0 -4.782783 -2.804852 -0.391458
17 6 0 -3.392039 -2.678919 2.370050
18 49 0 1.327641 -0.611051 -0.238486
19 1 0 -1.374751 -1.439426 -1.803928
20 1 0 -3.032194 -0.694659 -2.063411
21 1 0 -1.516543 -0.913509 0.618083
22 1 0 1.555357 4.555643 -0.403581
23 1 0 2.080387 5.710835 1.752864
24 1 0 1.354924 4.699056 3.894558
25 1 0 0.104216 2.556622 3.903181
26 1 0 -0.424259 1.428482 1.771407
27 1 0 -3.390250 0.430653 1.506065
28 1 0 -4.223858 0.388023 -0.085678
29 1 0 -6.951217 -1.580189 1.380160
30 1 0 -6.162578 -1.507230 2.960157
31 1 0 -6.170254 -0.088264 1.909966
32 1 0 -5.388126 -3.680390 -0.137032
33 1 0 -3.848422 -3.170603 -0.828729
34 1 0 -5.324994 -2.241382 -1.157340
35 1 0 -2.460348 -3.029726 1.915161
36 1 0 -3.123925 -2.040279 3.217428
37 1 0 -3.920019 -3.552894 2.764589
38 6 0 -2.489148 1.830046 -1.539622
39 6 0 -3.075227 1.900323 -2.805253
40 6 0 -2.749141 2.838265 -0.606146
41 6 0 -3.900073 2.970962 -3.136975
42 1 0 -2.863061 1.130243 -3.541879
43 6 0 -3.578839 3.903822 -0.936917
44 1 0 -2.296456 2.784643 0.380756
45 6 0 -4.154676 3.971841 -2.203238
46 1 0 -4.337536 3.026810 -4.128210
47 1 0 -3.773160 4.681078 -0.205404
48 1 0 -4.797524 4.806171 -2.463522
49 53 0 0.638400 -1.612617 2.257197
50 53 0 1.275661 -2.638457 -2.071623
51 53 0 3.683198 0.716440 -0.158873
------
d-TS3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.076722 0.512625 -1.103915
2 6 0 3.089244 0.073729 -2.148986
3 6 0 0.660581 -0.545732 -0.561896
4 6 0 3.582764 0.751509 -1.082763
5 6 0 0.934676 1.942351 -1.532722
6 8 0 1.095796 2.239476 -2.695245
7 6 0 -0.034713 4.820448 1.450785
8 6 0 0.364644 3.548413 1.848802
9 6 0 0.700080 2.597034 0.890969
10 6 0 0.627168 2.923982 -0.464949
11 6 0 0.237279 4.208253 -0.863908
12 6 0 -0.093554 5.152195 0.094944
13 6 0 4.104182 0.132667 0.154773
14 14 0 6.019467 0.019418 0.088223
15 6 0 6.612356 -0.565508 1.771906
16 6 0 6.474434 -1.208925 -1.256330
17 6 0 6.704943 1.723657 -0.309863
18 49 0 -1.635057 -0.278454 0.024977
19 1 0 2.798207 0.586035 -3.059634
20 1 0 3.065487 -1.013343 -2.140300
21 1 0 3.638915 1.840000 -1.149583
22 1 0 -0.308376 5.558045 2.198517
23 1 0 0.399464 3.285634 2.900666
24 1 0 1.008449 1.604058 1.203171
25 1 0 0.179338 4.430230 -1.924164
26 1 0 -0.410607 6.144106 -0.208317
27 1 0 3.834057 0.725205 1.036692
28 1 0 3.715629 -0.884531 0.281149
29 1 0 7.700701 -0.676633 1.782510
30 1 0 6.341361 0.147650 2.555871
31 1 0 6.174863 -1.534250 2.030674
32 1 0 7.560317 -1.314043 -1.338957
33 1 0 6.095461 -0.883487 -2.229966
34 1 0 6.057498 -2.198443 -1.045297
35 1 0 7.798672 1.718216 -0.287207
36 1 0 6.396686 2.051810 -1.307197
37 1 0 6.361404 2.469948 0.413187
38 6 0 1.083186 -1.917694 -0.281545
39 6 0 1.323613 -2.327651 1.034466
40 6 0 1.224180 -2.822785 -1.339563
41 6 0 1.736704 -3.631689 1.281334
42 1 0 1.182524 -1.625554 1.850408
43 6 0 1.630973 -4.126317 -1.078876
44 1 0 0.990225 -2.504743 -2.350776
45 6 0 1.889863 -4.531384 0.228416
46 1 0 1.926691 -3.947560 2.301584
47 1 0 1.732846 -4.829889 -1.898195
48 1 0 2.198971 -5.551971 0.428226
49 53 0 -1.417774 -0.016909 2.740660
50 53 0 -2.835243 1.791924 -1.244915
51 53 0 -2.594829 -2.688127 -0.766058
------
d-IN2
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 1.453043 0.615755 -1.463233
2 6 0 2.842233 0.399573 -2.147627
3 6 0 0.733885 -0.383938 -0.816675
4 6 0 3.012824 0.928000 -0.812420
5 6 0 0.829479 1.944255 -1.896274
6 8 0 0.872132 2.221987 -3.076690
7 6 0 -0.884533 4.668773 0.902197
8 6 0 -0.172041 3.574587 1.381747
9 6 0 0.410205 2.682265 0.486593
10 6 0 0.260273 2.874854 -0.889231
11 6 0 -0.445559 3.986148 -1.365931
12 6 0 -1.013984 4.879578 -0.471837
13 6 0 3.620674 0.179955 0.309012
14 14 0 5.522135 0.481209 0.319558
15 6 0 6.193680 -0.457435 1.796914
16 6 0 6.219140 -0.192512 -1.290341
17 6 0 5.849068 2.324015 0.473016
18 49 0 -1.361340 -0.327590 0.078683
19 1 0 2.929021 1.058461 -3.005344
20 1 0 3.149536 -0.626702 -2.304060
21 1 0 2.996401 2.012460 -0.699227
22 1 0 -1.346451 5.358840 1.600846
23 1 0 -0.082243 3.397173 2.447990
24 1 0 0.961714 1.829874 0.872531
25 1 0 -0.554916 4.110650 -2.437873
26 1 0 -1.575245 5.731874 -0.839628
27 1 0 3.216533 0.497405 1.277632
28 1 0 3.485197 -0.900840 0.205744
29 1 0 7.280919 -0.352026 1.859262
30 1 0 5.767175 -0.083474 2.732033
31 1 0 5.964823 -1.524539 1.723918
32 1 0 7.311039 -0.124112 -1.295151
33 1 0 5.850921 0.366795 -2.156056
34 1 0 5.952243 -1.245255 -1.427173
35 1 0 6.921380 2.514588 0.577077
36 1 0 5.504084 2.873415 -0.408388
37 1 0 5.352146 2.745314 1.352160
38 6 0 1.275246 -1.742021 -0.731086
39 6 0 1.575921 -2.440316 -1.914860
40 6 0 1.366290 -2.417164 0.499954
41 6 0 1.967211 -3.772129 -1.862817
42 1 0 1.434122 -1.951878 -2.874238
43 6 0 1.815791 -3.729344 0.544687
44 1 0 1.102069 -1.901816 1.418712
45 6 0 2.108272 -4.412788 -0.634306
46 1 0 2.157908 -4.310412 -2.785119
47 1 0 1.902657 -4.229960 1.502899
48 1 0 2.424330 -5.449973 -0.596792
49 53 0 -3.176198 1.456310 -0.861843
50 53 0 -0.776412 -0.020101 2.778173
51 53 0 -2.269831 -2.857292 -0.426564
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d-TS4
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 6 0 -1.263131 1.337399 -0.298703
2 6 0 -1.904254 0.615645 -1.412359
3 6 0 -0.585091 0.440697 0.525760
4 6 0 -2.088990 -0.259839 -0.145607
5 6 0 -1.825777 2.705033 0.087185
6 8 0 -2.910174 2.822827 0.613018
7 6 0 0.531301 6.042921 -1.111124
8 6 0 0.999023 4.756445 -1.366549
9 6 0 0.243483 3.656380 -0.975030
10 6 0 -0.981630 3.851855 -0.328477
11 6 0 -1.451648 5.145075 -0.074845
12 6 0 -0.692088 6.237909 -0.466260
13 6 0 -3.351944 -0.236972 0.669246
14 14 0 -4.769020 -1.207446 -0.168674
15 6 0 -6.133448 -1.370256 1.112866
16 6 0 -5.386848 -0.238346 -1.660719
17 6 0 -4.135649 -2.891654 -0.706983
18 49 0 1.160612 -0.811260 -0.231441
19 1 0 -1.267887 0.149316 -2.163541
20 1 0 -2.785176 1.108938 -1.817449
21 1 0 -1.709454 -1.269248 -0.323718
22 1 0 1.122374 6.900807 -1.415427
23 1 0 1.948967 4.603033 -1.866939
24 1 0 0.614840 2.656434 -1.187825
25 1 0 -2.407706 5.265443 0.424009
26 1 0 -1.048530 7.243772 -0.271756
27 1 0 -3.155769 -0.711071 1.638474
28 1 0 -3.689266 0.782431 0.871951
29 1 0 -6.982435 -1.929579 0.709035
30 1 0 -5.777408 -1.900755 2.000822
31 1 0 -6.498116 -0.389035 1.430847
32 1 0 -6.345321 -0.640357 -2.003545
33 1 0 -4.690738 -0.300943 -2.502847
34 1 0 -5.539944 0.817525 -1.415345
35 1 0 -4.953655 -3.501210 -1.103385
36 1 0 -3.376583 -2.808125 -1.491849
37 1 0 -3.683937 -3.437068 0.127739
38 6 0 -0.418363 0.713294 1.977950
39 6 0 0.044913 1.938607 2.464401
40 6 0 -0.638125 -0.342052 2.871589
41 6 0 0.259171 2.110641 3.828297
42 1 0 0.276411 2.747625 1.777620
43 6 0 -0.444491 -0.158515 4.235150
44 1 0 -0.941795 -1.314611 2.488873
45 6 0 0.006465 1.068441 4.715899
46 1 0 0.632180 3.060928 4.195515
47 1 0 -0.625428 -0.980223 4.919767
48 1 0 0.174624 1.207519 5.778559
49 53 0 0.081154 -3.317837 -0.531565
50 53 0 1.863028 0.282712 -2.651156
51 53 0 3.134878 -0.625714 1.604385
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InI3
------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
------
1 49 0 0.046213 -1.391856 0.314862
2 53 0 -2.043045 -2.337093 -1.046997
3 53 0 2.523660 -1.824883 -0.574476
4 53 0 -0.336179 -0.017923 2.569609
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1