Supporting Information

The Cartesian coordinates of the MIL-53(Al) model and the model with one molecule of naphthalene or
indole optimized at the M06-2X/LANL2DZ level are available in Table S1. This material is available free
of charge via the Internet at http://pubs.acs.org.

Table S1. The Cartesian Coordinates of Naphthalene, Indole, the MIL-53(Al) Model, and the MIL-53(Al)
Model with one Molecule of Naphthalene or Indole Optimized at the M06-2X/LANL2DZ Level

Naphthalene
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 2.442405 0.713752
2 6 0 0.000000 1.248710 1.409239
3 6 0 0.000000 0.000000 0.714980
4 6 0 0.000000 0.000000 -0.714980
5 6 0 0.000000 1.248710 -1.409239
6 6 0 0.000000 2.442405 -0.713752
7 1 0 0.000000 -1.242978 2.495859
8 1 0 0.000000 3.387207 1.247084
9 1 0 0.000000 1.242978 2.495859
10 6 0 0.000000 -1.248710 1.409239
11 6 0 0.000000 -1.248710 -1.409239
12 1 0 0.000000 1.242978 -2.495859
13 1 0 0.000000 3.387207 -1.247084
14 6 0 0.000000 -2.442405 -0.713752
15 6 0 0.000000 -2.442405 0.713752
16 1 0 0.000000 -1.242978 -2.495859
17 1 0 0.000000 -3.387207 -1.247084
18 1 0 0.000000 -3.387207 1.247084
---------------------------------------------------------------------

Indole
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.263252 -0.062729 0.000000
2 6 0 -1.374825 1.013609 0.000000
3 6 0 0.000000 0.719369 0.000000
4 6 0 0.491171 -0.617715 0.000000
5 6 0 -0.430046 -1.687592 0.000000
6 6 0 -1.795440 -1.402890 0.000000
7 1 0 1.069117 2.574729 0.000000
8 1 0 -3.331828 0.126573 0.000000
1
 9 1 0 -1.737106 2.036806 0.000000
10 6 0 1.935718 -0.538855 0.000000
11 1 0 -0.079593 -2.714801 0.000000
12 1 0 -2.516573 -2.213601 0.000000
13 6 0 2.268808 0.797665 0.000000
14 1 0 2.628556 -1.365485 0.000000
15 1 0 3.241766 1.263436 0.000000
16 7 0 1.104693 1.566738 0.000000
---------------------------------------------------------------------

The MIL-53(Al) model

Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -6.668724 2.748490 2.247989
2 8 0 -6.613521 3.720080 0.704079
3 13 0 -6.807954 2.381303 5.168961
4 13 0 -2.834800 -7.043036 0.953548
5 13 0 -3.010600 -7.483419 3.850228
6 8 0 -2.451128 -6.835332 -0.818878
7 8 0 -2.679410 -8.476592 2.233256
8 8 0 -7.291663 3.660838 3.794665
9 8 0 -5.125632 3.074925 5.125893
10 8 0 -4.860325 -7.759423 3.106257
11 8 0 -2.683524 -9.453632 7.327702
12 8 0 -4.642010 -7.672872 0.830743
13 8 0 -7.563068 3.477155 6.789015
14 8 0 -5.016745 3.249742 2.795513
15 8 0 -3.666998 -5.685579 4.097721
16 8 0 -1.110800 -6.687502 1.331737
17 8 0 -6.274633 0.879079 4.113280
18 8 0 -8.413295 1.928070 2.453400
19 8 0 -6.052987 0.959412 1.895579
20 8 0 -8.631605 1.731874 4.727688
21 8 0 -3.539692 -5.582563 1.869387
22 8 0 -1.306485 -6.850547 3.652998
23 6 0 -4.297893 -3.626296 3.017052
24 6 0 -5.327366 -1.040828 3.020190
25 6 0 -3.797993 -5.010941 3.006025
26 6 0 -0.510703 -6.552299 2.569983
27 6 0 -5.895056 0.318902 3.010900
28 6 0 -9.070732 1.654747 3.527489
29 6 0 -4.559687 -2.985053 4.242985
30 6 0 -5.076384 -1.687386 4.245739
31 6 0 -5.055242 -1.679143 1.795423
32 6 0 -4.537499 -2.974882 1.791706
33 1 0 -5.286632 -1.158510 5.169483
34 1 0 -4.351365 -3.515090 5.165687
2
35 1 0 -4.320347 -3.498006 0.865702
36 1 0 -5.267163 -1.150810 0.872910
37 1 0 -10.097187 1.307808 3.392697
38 8 0 -3.086029 -8.411122 5.344952
39 8 0 -6.829901 1.418001 6.923114
40 1 0 -1.806760 -8.910466 2.212688
41 1 0 -6.910013 4.535865 3.985983
42 6 0 -5.303355 -7.906962 1.916074
43 6 0 -4.376801 3.361669 4.009509
44 1 0 -6.333234 -8.246963 1.796947
45 6 0 -2.361508 -8.659160 6.436137
46 6 0 -7.321044 2.451859 7.529302
47 1 0 -7.515195 2.444614 8.599730
48 1 0 -1.421090 -8.087348 6.484295
49 6 0 -3.065279 3.766895 4.054639
50 6 0 -2.343309 4.030741 2.811901
51 6 0 -2.330276 3.964014 5.301564
52 6 0 -1.058176 4.475291 2.815096
53 1 0 -2.861075 3.836044 1.878837
54 6 0 -1.041039 4.416665 5.304694
55 1 0 -2.850002 3.736059 6.228169
56 6 0 -0.335845 4.718091 4.061637
57 1 0 -0.526275 4.640995 1.884242
58 1 0 -0.497697 4.561658 6.234533
59 6 0 0.792291 -6.141843 2.647431
60 6 0 1.517230 -5.938958 3.902394
61 6 0 1.522246 -5.850800 1.412423
62 6 0 2.805940 -5.488084 3.918293
63 1 0 0.983938 -6.138580 4.828234
64 6 0 2.802779 -5.405062 1.427709
65 1 0 0.997256 -5.987806 0.474020
66 6 0 3.527540 -5.187422 2.680827
67 1 0 3.326669 -5.319807 4.857345
68 1 0 3.321037 -5.178991 0.502849
69 13 0 3.092239 6.241138 2.277512
70 8 0 2.445042 6.936346 0.721085
71 13 0 3.409965 6.067961 5.199639
72 13 0 6.938010 -3.565194 1.080081
73 13 0 7.267859 -3.781011 3.991278
74 8 0 6.576119 -3.653908 -0.705715
75 8 0 7.728096 -4.743727 2.383081
76 8 0 2.934476 7.339798 3.817953
77 8 0 5.209271 6.792852 4.781006
78 8 0 5.587065 -4.447313 3.741399
79 8 0 8.203270 -5.454356 7.512701
80 8 0 5.395401 -4.434740 1.413451
81 8 0 3.220966 7.399011 6.805139
82 8 0 4.941223 6.789936 2.503104
83 8 0 6.552721 -1.997371 4.204725
84 8 0 8.709827 -2.835947 1.022784
3
85 8 0 4.027413 4.597900 4.145346
86 8 0 1.539399 5.488775 2.814949
87 8 0 3.841881 4.495051 1.926368
88 8 0 1.696400 5.462066 5.148100
89 8 0 6.461077 -2.001572 1.972138
90 8 0 8.858972 -2.764960 3.304376
91 6 0 5.656514 -0.052744 3.098796
92 6 0 4.648682 2.539086 3.073453
93 6 0 6.230325 -1.409334 3.103456
94 6 0 9.324646 -2.574899 2.128790
95 6 0 4.140675 3.923415 3.048293
96 6 0 0.945999 5.209726 4.025240
97 6 0 5.409729 0.581051 1.866197
98 6 0 4.904152 1.881741 1.856014
99 6 0 4.884336 1.901454 4.305970
100 6 0 5.390331 0.599371 4.317445
101 1 0 4.713933 2.409066 0.928313
102 1 0 5.623421 0.045900 0.946153
103 1 0 5.582370 0.073150 5.245850
104 1 0 4.662973 2.436187 5.223718
105 1 0 10.322755 -2.142703 2.042657
106 8 0 7.881799 -4.416362 5.512980
107 8 0 4.036383 5.373889 6.967927
108 1 0 7.335357 -5.636104 2.355474
109 1 0 2.081156 7.768763 4.005161
110 6 0 4.805423 -4.701657 2.636163
111 6 0 5.602045 7.024301 3.584235
112 1 0 6.600349 7.448431 3.459947
113 6 0 7.465239 -5.068942 6.598113
114 6 0 3.706082 6.476934 7.561036
115 1 0 3.835219 6.606580 8.633664
116 1 0 6.378394 -5.247859 6.618697
117 13 0 -7.310534 3.848517 -4.012348
118 8 0 -7.502932 3.563853 -5.950526
119 8 0 -8.424756 5.357115 -5.093210
120 13 0 -6.894936 3.560864 -1.090107
121 13 0 -3.405994 -5.971268 -5.334527
122 13 0 -3.061897 -6.230088 -2.424051
123 8 0 -4.012527 -5.219470 -7.085778
124 8 0 -3.027202 -7.312959 -3.977926
125 8 0 -7.813485 4.662359 -2.312230
126 8 0 -5.451263 4.571867 -1.507694
127 8 0 -3.362506 -7.306074 -6.952081
128 8 0 -4.954899 -6.601445 -2.628482
129 8 0 -5.259416 -6.547846 -4.900313
130 8 0 -5.728126 4.739678 -3.834554
131 8 0 -3.626825 -4.432214 -2.041685
132 8 0 -1.641418 -5.533747 -5.297776
133 8 0 -6.009775 1.961560 -1.492480
134 8 0 -8.978353 2.842071 -3.573537
4
135 8 0 -6.486454 2.141655 -3.670861
136 8 0 -8.536953 2.538122 -1.339660
137 8 0 -3.881942 -4.463601 -4.256672
138 8 0 -1.448596 -5.624817 -2.967530
139 6 0 -4.303427 -2.392148 -3.097116
140 6 0 -5.278038 0.197133 -2.894151
141 6 0 -3.903279 -3.808704 -3.142555
142 6 0 -0.866008 -5.322981 -4.180313
143 6 0 -5.930437 1.504812 -2.697458
144 6 0 -9.267930 2.427080 -2.396584
145 6 0 -4.849094 -1.770858 -4.235151
146 6 0 -5.342651 -0.465177 -4.131958
147 6 0 -4.665421 -0.399080 -1.776214
148 6 0 -4.177365 -1.700353 -1.878556
149 1 0 -5.794416 0.044134 -4.976514
150 1 0 -4.891151 -2.327584 -5.165733
151 1 0 -3.698404 -2.195915 -1.041556
152 1 0 -4.602897 0.171559 -0.855270
153 1 0 -10.224156 1.914520 -2.271237
154 1 0 -2.204913 -7.788472 -4.191529
155 1 0 -7.541675 5.598481 -2.329362
156 6 0 -5.650097 -6.766956 -3.700648
157 6 0 -4.913135 4.915334 -2.735349
158 1 0 -6.676525 -7.113474 -3.564596
159 6 0 -8.176511 4.659042 -6.138710
160 6 0 -3.790526 -6.343129 -7.690736
161 1 0 -8.503009 4.949056 -7.135658
162 1 0 -3.960401 -6.455898 -8.759589
163 6 0 -3.635624 5.407276 -2.791076
164 6 0 -2.955862 5.792348 -4.027745
165 6 0 -2.869395 5.538483 -1.551214
166 6 0 -1.664239 6.237550 -4.024238
167 1 0 -3.511977 5.692496 -4.956123
168 6 0 -1.586418 5.979390 -1.548187
169 1 0 -3.357582 5.248226 -0.627828
170 6 0 -0.897067 6.350646 -2.783787
171 1 0 -1.158803 6.502676 -4.949088
172 1 0 -1.027420 6.047167 -0.621836
173 6 0 0.422462 -4.856537 -4.214849
174 6 0 1.150793 -4.656497 -2.962496
175 6 0 1.133927 -4.530791 -5.450053
176 6 0 2.437224 -4.222221 -2.946811
177 1 0 0.617537 -4.843697 -2.036781
178 6 0 2.426834 -4.090635 -5.434632
179 1 0 0.590796 -4.645693 -6.384276
180 6 0 3.163492 -3.926494 -4.181700
181 1 0 2.955370 -4.056881 -2.008585
182 1 0 2.948381 -3.843755 -6.355498
183 13 0 2.938475 7.499360 -3.991226
184 8 0 3.275410 7.428306 -5.920295
5
 185 8 0 2.760760 9.385921 -5.076800
186 13 0 2.795320 7.009964 -1.068838
187 13 0 6.841325 -2.332475 -5.204135
188 13 0 6.672636 -2.769127 -2.296163
189 8 0 6.824315 -1.338668 -6.948329
190 8 0 7.423565 -3.587429 -3.832389
191 8 0 2.755348 8.443902 -2.290365
192 8 0 4.703125 7.351529 -1.308515
193 8 0 7.737617 -3.323071 -6.804948
194 8 0 5.095424 -3.428452 -2.888502
195 8 0 5.237771 -3.196650 -5.212397
196 8 0 4.846954 7.883998 -3.539297
197 8 0 5.847139 -1.069002 -1.936668
198 8 0 8.580379 -1.512674 -4.706045
199 8 0 3.216302 5.233132 -1.471769
200 8 0 1.164269 7.113999 -3.818659
201 8 0 3.476199 5.685593 -3.646982
202 8 0 1.046074 6.803938 -1.494143
203 8 0 6.140930 -0.906000 -4.141502
204 8 0 8.318945 -1.762775 -2.441944
205 6 0 4.977335 0.883102 -3.020489
206 6 0 3.914983 3.442267 -2.855001
207 6 0 5.659875 -0.420913 -3.043366
208 6 0 8.975345 -1.408057 -3.492865
209 6 0 3.492431 4.842973 -2.671318
210 6 0 0.412466 6.749094 -2.723044
211 6 0 4.976129 1.704551 -4.163411
212 6 0 4.441607 2.995219 -4.079420
213 6 0 3.850041 2.592976 -1.734284
214 6 0 4.383962 1.308675 -1.817825
215 1 0 4.441322 3.669485 -4.929326
216 1 0 5.407483 1.322444 -5.083099
217 1 0 4.353832 0.623859 -0.977759
218 1 0 3.395086 2.971336 -0.824722
219 1 0 9.957573 -0.962534 -3.323725
220 1 0 7.102989 -4.481214 -4.050697
221 1 0 1.930975 8.963515 -2.317411
222 6 0 4.469602 -3.516480 -4.115175
223 6 0 5.327210 7.771276 -2.356893
224 1 0 6.375847 8.042989 -2.217943
225 6 0 3.048102 8.694697 -6.114750
226 6 0 7.427534 -2.315557 -7.545676
227 1 0 3.106215 9.121333 -7.114622
228 1 0 7.656732 -2.280079 -8.608640
229 1 0 5.721872 -4.157551 -0.753879
230 1 0 1.460670 6.823925 0.754710
231 1 0 -5.795969 4.276430 0.771711
232 1 0 -1.477901 -6.639067 -0.824179
---------------------------------------------------------------------

6
The MIL-53(Al) + Naphthalene
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 6.633610 3.095921 -2.220571
2 8 0 6.550010 3.996986 -0.635230
3 13 0 6.794623 2.790690 -5.146648
4 13 0 2.947490 -6.813266 -1.202421
5 13 0 3.075853 -7.112323 -4.121618
6 8 0 2.635146 -6.673167 0.585273
7 8 0 2.836276 -8.192982 -2.547928
8 8 0 7.263474 4.042172 -3.741082
9 8 0 5.108276 3.478553 -5.104101
10 8 0 4.956957 -7.332382 -3.434497
11 8 0 2.772670 -8.935900 -7.681840
12 8 0 4.787990 -7.347695 -1.154843
13 8 0 7.569108 3.950106 -6.721788
14 8 0 4.984279 3.592665 -2.770130
15 8 0 3.650488 -5.282688 -4.290495
16 8 0 1.192237 -6.556863 -1.517349
17 8 0 6.255075 1.263331 -4.142423
18 8 0 8.389096 2.293695 -2.425581
19 8 0 6.031138 1.292868 -1.923680
20 8 0 8.621391 2.140458 -4.702839
21 8 0 3.539129 -5.261469 -2.056548
22 8 0 1.354166 -6.560669 -3.847609
23 6 0 4.267939 -3.258940 -3.148266
24 6 0 5.297886 -0.675842 -3.094064
25 6 0 3.781820 -4.647785 -3.175686
26 6 0 0.559124 -6.398571 -2.734700
27 6 0 5.871277 0.680859 -3.052785
28 6 0 9.053669 2.044141 -3.501388
29 6 0 4.497181 -2.577513 -4.359305
30 6 0 5.015612 -1.281180 -4.333314
31 6 0 5.056316 -1.352562 -1.884313
32 6 0 4.540697 -2.648829 -1.909651
33 1 0 5.205918 -0.723796 -5.244513
34 1 0 4.266759 -3.078696 -5.292757
35 1 0 4.359543 -3.204341 -0.995110
36 1 0 5.291759 -0.854044 -0.951426
37 1 0 10.082323 1.702936 -3.366805
38 8 0 3.157363 -7.958608 -5.662679
39 8 0 6.853467 1.891035 -6.928236
40 1 0 1.986876 -8.670836 -2.520238
41 1 0 6.884012 4.920500 -3.921298
42 6 0 5.435065 -7.506724 -2.262061
43 6 0 4.346643 3.718283 -3.984329
44 1 0 6.482514 -7.801000 -2.179217
7
45 6 0 2.427137 -8.197943 -6.751562
46 6 0 7.348517 2.945713 -7.495121
47 1 0 7.562451 2.969088 -8.561655
48 1 0 1.457824 -7.673949 -6.759880
49 6 0 3.024881 4.087630 -4.024777
50 6 0 2.295955 4.311403 -2.777880
51 6 0 2.282760 4.279915 -5.268336
52 6 0 0.999993 4.721365 -2.774051
53 1 0 2.818497 4.113650 -1.848318
54 6 0 0.979945 4.691383 -5.264212
55 1 0 2.807015 4.079605 -6.198813
56 6 0 0.269222 4.959711 -4.016745
57 1 0 0.463631 4.857052 -1.841063
58 1 0 0.430644 4.829945 -6.191539
59 6 0 -0.774769 -6.094319 -2.770517
60 6 0 -1.523027 -5.849031 -4.004455
61 6 0 -1.518635 -5.977803 -1.514253
62 6 0 -2.831680 -5.459067 -3.979564
63 1 0 -0.990155 -5.957341 -4.945669
64 6 0 -2.818717 -5.594822 -1.490695
65 1 0 -0.982575 -6.175062 -0.592321
66 6 0 -3.546253 -5.264707 -2.717595
67 1 0 -3.368286 -5.244650 -4.900297
68 1 0 -3.340549 -5.472441 -0.548030
69 13 0 -3.176961 6.394369 -2.197422
70 8 0 -2.515532 7.101752 -0.650093
71 13 0 -3.524720 6.200533 -5.114177
72 13 0 -6.827850 -3.533433 -0.984696
73 13 0 -7.261935 -3.663726 -3.884801
74 8 0 -6.352153 -3.604104 0.774243
75 8 0 -7.691884 -4.661857 -2.299125
76 8 0 -3.069425 7.492682 -3.744426
77 8 0 -5.342656 6.879629 -4.672241
78 8 0 -5.570571 -4.336545 -3.698702
79 8 0 -8.383661 -5.218976 -7.408437
80 8 0 -5.344185 -4.474615 -1.380452
81 8 0 -3.409941 7.531709 -6.727688
82 8 0 -5.040230 6.900767 -2.398616
83 8 0 -6.539892 -1.884668 -4.077689
84 8 0 -8.585391 -2.785400 -0.836893
85 8 0 -4.082327 4.715109 -4.051468
86 8 0 -1.612899 5.684702 -2.754953
87 8 0 -3.885947 4.634456 -1.832282
88 8 0 -1.789582 5.656188 -5.086846
89 8 0 -6.358044 -1.946061 -1.850047
90 8 0 -8.812052 -2.637613 -3.107983
91 6 0 -5.640461 0.049645 -2.966555
92 6 0 -4.667347 2.656005 -2.959011
93 6 0 -6.187981 -1.318253 -2.974557
94 6 0 -9.236001 -2.482348 -1.912009
8
95 6 0 -4.181041 4.049273 -2.947281
96 6 0 -1.024037 5.418238 -3.970430
97 6 0 -5.439403 0.709501 -1.739467
98 6 0 -4.948994 2.016784 -1.738079
99 6 0 -4.862439 1.995036 -4.185917
100 6 0 -5.351183 0.686599 -4.188294
101 1 0 -4.792680 2.560194 -0.813081
102 1 0 -5.680803 0.197668 -0.813102
103 1 0 -5.511306 0.143225 -5.112752
104 1 0 -4.625229 2.518111 -5.106439
105 1 0 -10.225317 -2.042906 -1.776929
106 8 0 -7.938012 -4.242765 -5.401716
107 8 0 -4.163910 5.480961 -6.869235
108 1 0 -7.327043 -5.566108 -2.291875
109 1 0 -2.229173 7.940652 -3.945756
110 6 0 -4.796323 -4.719779 -2.625138
111 6 0 -5.721470 7.113915 -3.471764
112 1 0 -6.725351 7.521059 -3.335297
113 6 0 -7.589503 -4.850569 -6.534847
114 6 0 -3.881862 6.592567 -7.471098
115 1 0 -4.038837 6.715955 -8.540675
116 1 0 -6.504224 -5.009057 -6.638570
117 13 0 7.254673 3.987184 4.071724
118 8 0 7.459638 3.610891 5.998232
119 8 0 8.266209 5.494586 5.222477
120 13 0 6.841234 3.743107 1.147782
121 13 0 3.717314 -6.050068 5.135794
122 13 0 3.293507 -6.203163 2.216264
123 8 0 4.339871 -5.400344 6.912963
124 8 0 3.316272 -7.341297 3.735539
125 8 0 7.691084 4.884499 2.387542
126 8 0 5.324506 4.592717 1.635787
127 8 0 3.686105 -7.478884 6.692942
128 8 0 5.196270 -6.573630 2.359955
129 8 0 5.557569 -6.609091 4.625751
130 8 0 5.623224 4.789305 3.951619
131 8 0 3.837682 -4.387777 1.962149
132 8 0 1.953186 -5.600670 5.140566
133 8 0 6.081314 2.050030 1.444290
134 8 0 8.992264 3.121224 3.609530
135 8 0 6.549976 2.255969 3.620841
136 8 0 8.554405 2.835137 1.373238
137 8 0 4.194267 -4.467972 4.164404
138 8 0 1.669405 -5.694462 2.821280
139 6 0 4.531277 -2.365390 3.032697
140 6 0 5.432569 0.253022 2.845589
141 6 0 4.158254 -3.790081 3.067079
142 6 0 1.116778 -5.443107 4.058063
143 6 0 6.027981 1.587518 2.648296
144 6 0 9.300942 2.754299 2.421614
9
145 6 0 5.123927 -1.757885 4.155177
146 6 0 5.578794 -0.437494 4.061076
147 6 0 4.774190 -0.331586 1.748211
148 6 0 4.321620 -1.645940 1.841003
149 1 0 6.058820 0.062888 4.895515
150 1 0 5.228006 -2.335090 5.068286
151 1 0 3.798515 -2.123476 1.018739
152 1 0 4.638267 0.261622 0.850114
153 1 0 10.289830 2.314001 2.278138
154 1 0 2.494259 -7.820952 3.944050
155 1 0 7.362087 5.801077 2.431403
156 6 0 5.918285 -6.776823 3.408496
157 6 0 4.798859 4.955077 2.860241
158 1 0 6.943383 -7.110227 3.233259
159 6 0 8.063431 4.735981 6.236526
160 6 0 4.121790 -6.550955 7.468955
161 1 0 8.372720 5.002695 7.245322
162 1 0 4.301750 -6.709715 8.530268
163 6 0 3.524262 5.455381 2.915755
164 6 0 2.852005 5.866452 4.147635
165 6 0 2.756272 5.575572 1.676113
166 6 0 1.568132 6.334353 4.138921
167 1 0 3.406751 5.769945 5.077264
168 6 0 1.482662 6.042136 1.667030
169 1 0 3.234741 5.255354 0.757622
170 6 0 0.803241 6.448061 2.897118
171 1 0 1.068915 6.621102 5.060742
172 1 0 0.922621 6.103796 0.740961
173 6 0 -0.202257 -5.076362 4.148943
174 6 0 -1.020324 -5.012018 2.938119
175 6 0 -0.859640 -4.714943 5.405023
176 6 0 -2.299098 -4.558151 2.963535
177 1 0 -0.553984 -5.293847 1.999309
178 6 0 -2.146518 -4.256372 5.431052
179 1 0 -0.273011 -4.793316 6.316637
180 6 0 -2.929520 -4.108622 4.204252
181 1 0 -2.872538 -4.474688 2.045741
182 1 0 -2.618084 -3.958848 6.364021
183 13 0 -3.028978 7.609897 4.062163
184 8 0 -3.390982 7.469468 5.997224
185 8 0 -2.927077 9.445655 5.173751
186 13 0 -2.861796 7.132075 1.140628
187 13 0 -6.524766 -2.355292 5.308330
188 13 0 -6.417196 -2.778302 2.392228
189 8 0 -6.494619 -1.403085 7.061994
190 8 0 -7.113158 -3.616337 3.945464
191 8 0 -2.861113 8.566004 2.364963
192 8 0 -4.777566 7.418437 1.375524
193 8 0 -7.366933 -3.407014 6.923877
194 8 0 -4.818683 -3.410418 2.946214
10
195 8 0 -4.896999 -3.165307 5.271688
196 8 0 -4.944228 7.932861 3.607763
197 8 0 -5.636288 -1.058444 2.037597
198 8 0 -8.297294 -1.578330 4.861846
199 8 0 -3.243521 5.329127 1.489806
200 8 0 -1.241878 7.275859 3.916882
201 8 0 -3.496854 5.785111 3.665003
202 8 0 -1.121625 6.944169 1.596951
203 8 0 -5.893066 -0.889912 4.246934
204 8 0 -8.076379 -1.801783 2.591043
205 6 0 -4.807724 0.925382 3.092167
206 6 0 -3.846174 3.518751 2.893609
207 6 0 -5.449127 -0.398839 3.137583
208 6 0 -8.719406 -1.471527 3.657998
209 6 0 -3.487736 4.935120 2.694367
210 6 0 -0.495073 6.880206 2.828494
211 6 0 -4.834352 1.758941 4.225901
212 6 0 -4.350513 3.067530 4.125699
213 6 0 -3.746699 2.658661 1.783935
214 6 0 -4.230135 1.354909 1.882271
215 1 0 -4.375095 3.752780 4.966306
216 1 0 -5.250079 1.371941 5.150621
217 1 0 -4.165238 0.661707 1.048164
218 1 0 -3.305029 3.040493 0.869197
219 1 0 -9.713715 -1.044866 3.512838
220 1 0 -6.798989 -4.514946 4.150993
221 1 0 -2.043917 9.097091 2.396096
222 6 0 -4.188792 -3.566128 4.162207
223 6 0 -5.419045 7.808165 2.424364
224 1 0 -6.477177 8.039877 2.285583
225 6 0 -3.202985 8.737454 6.206814
226 6 0 -7.059954 -2.401011 7.664944
227 1 0 -3.280823 9.157517 7.207748
228 1 0 -7.259525 -2.378437 8.734263
229 1 0 -5.474938 -4.071973 0.752858
230 1 0 -1.531061 7.010053 -0.707406
231 1 0 5.714952 4.528463 -0.676802
232 1 0 1.665111 -6.460184 0.645552
233 6 0 1.398717 -3.333431 0.224995
234 6 0 0.527704 -3.266386 -0.846645
235 6 0 -0.779578 -2.712335 -0.682636
236 6 0 -1.184316 -2.261155 0.612722
237 6 0 -0.249919 -2.304392 1.689908
238 6 0 1.013105 -2.825775 1.501657
239 1 0 -1.406832 -3.017503 -2.740161
240 1 0 2.379923 -3.789624 0.110757
241 1 0 0.807574 -3.668187 -1.818820
242 6 0 -1.710280 -2.649512 -1.762412
243 6 0 -2.533765 -1.837984 0.810724
244 1 0 -0.568348 -1.977713 2.675942
11
 245 1 0 1.688946 -2.912135 2.346247
246 6 0 -3.422870 -1.811033 -0.248261
247 6 0 -2.996992 -2.193345 -1.554663
248 1 0 -2.862499 -1.588408 1.818423
249 1 0 -4.455719 -1.517287 -0.076628
250 1 0 -3.702628 -2.184345 -2.381153
---------------------------------------------------------------------

The MIL-53(Al) + Indole

Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 13 0 -7.584213 0.505121 2.221955
2 8 0 -7.941351 1.435591 0.690712
3 13 0 -7.543939 0.070270 5.132157
4 13 0 -0.308492 -7.153774 0.904930
5 13 0 -0.412921 -7.638111 3.793102
6 8 0 0.016201 -6.729031 -0.847149
7 8 0 0.233664 -8.488254 2.197712
8 8 0 -8.494908 1.087161 3.785118
9 8 0 -6.257285 1.360810 5.096051
10 8 0 -2.080739 -8.468720 2.987952
11 8 0 0.365629 -9.436918 7.293396
12 8 0 -1.824597 -8.312230 0.719005
13 8 0 -8.651000 0.788802 6.769920
14 8 0 -6.246311 1.591282 2.766762
15 8 0 -1.603525 -6.145365 4.001615
16 8 0 1.254825 -6.357609 1.305787
17 8 0 -6.490664 -1.088828 4.050709
18 8 0 -8.880097 -0.923793 2.417374
19 8 0 -6.328370 -0.904254 1.834701
20 8 0 -8.987976 -1.222732 4.689577
21 8 0 -1.463479 -5.979118 1.775278
22 8 0 1.013467 -6.507900 3.621710
23 6 0 -2.912341 -4.448968 2.915663
24 6 0 -4.860560 -2.461366 2.938196
25 6 0 -1.938856 -5.552503 2.906171
26 6 0 1.743301 -6.028660 2.555745
27 6 0 -5.920383 -1.439417 2.941522
28 6 0 -9.372394 -1.444820 3.488578
29 6 0 -3.397195 -3.964334 4.146340
30 6 0 -4.373246 -2.966288 4.159238
31 6 0 -4.364812 -2.935421 1.708433
32 6 0 -3.386546 -3.930759 1.694888
33 1 0 -4.769778 -2.567254 5.087080
34 1 0 -3.001169 -4.382693 5.064941
35 1 0 -2.998614 -4.328708 0.761911
36 1 0 -4.768244 -2.525958 0.789201
12
37 1 0 -10.188667 -2.156807 3.349567
38 8 0 -0.252952 -8.541295 5.295049
39 8 0 -7.191064 -0.839834 6.875558
40 1 0 1.198597 -8.628812 2.187043
41 1 0 -8.459939 2.037792 3.993421
42 6 0 -2.415349 -8.744618 1.786030
43 6 0 -5.647122 1.873813 3.975061
44 1 0 -3.283596 -9.388454 1.634695
45 6 0 0.468145 -8.572128 6.415076
46 6 0 -8.032562 -0.075366 7.496071
47 1 0 -8.199884 -0.167469 8.567321
48 1 0 1.189672 -7.744007 6.501793
49 6 0 -4.514525 2.648921 4.010446
50 6 0 -3.911821 3.109905 2.761574
51 6 0 -3.859206 3.053913 5.251780
52 6 0 -2.807786 3.902656 2.755575
53 1 0 -4.359091 2.770065 1.833574
54 6 0 -2.761611 3.867550 5.245183
55 1 0 -4.280451 2.683725 6.182594
56 6 0 -2.183392 4.355900 3.996610
57 1 0 -2.346418 4.205685 1.821699
58 1 0 -2.278759 4.169090 6.170871
59 6 0 2.880004 -5.276551 2.662768
60 6 0 3.454087 -4.842052 3.935109
61 6 0 3.572451 -4.848360 1.447171
62 6 0 4.563570 -4.046954 3.983638
63 1 0 2.948085 -5.151525 4.846226
64 6 0 4.679726 -4.068609 1.494715
65 1 0 3.148024 -5.149128 0.494623
66 6 0 5.230654 -3.592837 2.764346
67 1 0 4.962926 -3.702411 4.934281
68 1 0 5.157155 -3.730618 0.581650
69 13 0 0.601486 6.817796 2.155347
70 8 0 -0.234690 7.150322 0.566620
71 13 0 0.946712 6.845978 5.080655
72 13 0 7.880337 -0.889833 1.213635
73 13 0 8.158327 -0.905441 4.138410
74 8 0 7.652238 -1.183840 -0.574190
75 8 0 9.010114 -1.651320 2.583183
76 8 0 0.077469 7.847716 3.664551
77 8 0 2.398999 8.131239 4.623722
78 8 0 6.855495 -2.153469 3.866564
79 8 0 9.487045 -2.035771 7.746203
80 8 0 6.793621 -2.288239 1.535527
81 8 0 0.310259 8.103460 6.639851
82 8 0 2.146432 7.976392 2.349297
83 8 0 6.831922 0.485315 4.252460
84 8 0 9.247608 0.450214 1.174047
85 8 0 2.038141 5.634384 4.084377
86 8 0 -0.623084 5.619301 2.724396
13
87 8 0 1.905187 5.432898 1.867278
88 8 0 -0.469280 5.703675 5.055280
89 8 0 6.795482 0.399921 2.016805
90 8 0 9.285057 0.625343 3.454504
91 6 0 5.294654 1.925107 3.095094
92 6 0 3.378475 3.936392 3.037447
93 6 0 6.338187 0.886417 3.130820
94 6 0 9.684909 0.947629 2.284553
95 6 0 2.391435 5.032564 2.996186
96 6 0 -1.105646 5.204927 3.944417
97 6 0 4.811886 2.382005 1.854368
98 6 0 3.849699 3.393584 1.828148
99 6 0 3.847913 3.467707 4.278075
100 6 0 4.810980 2.456652 4.305415
101 1 0 3.459333 3.781958 0.894124
102 1 0 5.197194 1.942390 0.939233
103 1 0 5.198302 2.065011 5.239418
104 1 0 3.449151 3.902317 5.188758
105 1 0 10.453286 1.718319 2.204417
106 8 0 8.904386 -1.221958 5.701911
107 8 0 1.757210 6.475976 6.866813
108 1 0 8.976480 -2.626127 2.567253
109 1 0 -0.870924 7.966429 3.849106
110 6 0 6.270578 -2.707015 2.746105
111 6 0 2.684029 8.455524 3.418637
112 1 0 3.469745 9.199676 3.273810
113 6 0 8.705592 -1.966879 6.790065
114 6 0 1.075044 7.427148 7.422852
115 1 0 1.152898 7.633293 8.488333
116 1 0 7.763739 -2.538113 6.771260
117 13 0 -8.604909 1.201586 -4.028891
118 8 0 -8.622964 0.796691 -5.972477
119 8 0 -10.177982 2.101209 -5.151714
120 13 0 -8.105640 1.147808 -1.102193
121 13 0 -1.154777 -6.198182 -5.373737
122 13 0 -0.721858 -6.337113 -2.458037
123 8 0 -1.965998 -5.707190 -7.122166
124 8 0 -0.295204 -7.306910 -4.020960
125 8 0 -9.391773 1.772789 -2.336805
126 8 0 -7.193277 2.649265 -1.552834
127 8 0 -0.624907 -7.434890 -7.000114
128 8 0 -2.352660 -7.362918 -2.677610
129 8 0 -2.658779 -7.417610 -4.946969
130 8 0 -7.506034 2.656571 -3.880825
131 8 0 -1.908389 -4.872027 -2.074024
132 8 0 0.326451 -5.144140 -5.338000
133 8 0 -6.621906 0.053128 -1.450643
134 8 0 -9.730666 -0.380826 -3.579137
135 8 0 -7.172718 -0.005531 -3.618005
136 8 0 -9.176689 -0.457414 -1.351225
14
137 8 0 -2.156322 -4.980440 -4.287334
138 8 0 0.530442 -5.135643 -3.000275
139 6 0 -3.319615 -3.234980 -3.106251
140 6 0 -5.242827 -1.251955 -2.873788
141 6 0 -2.409017 -4.390494 -3.168485
142 6 0 1.096272 -4.861267 -4.239066
143 6 0 -6.376323 -0.335413 -2.656955
144 6 0 -9.810099 -0.868225 -2.397169
145 6 0 -4.108016 -2.906308 -4.224240
146 6 0 -5.079953 -1.907632 -4.106441
147 6 0 -4.395722 -1.521720 -1.782907
148 6 0 -3.428712 -2.520138 -1.899031
149 1 0 -5.730603 -1.641949 -4.932648
150 1 0 -3.959485 -3.453464 -5.149507
151 1 0 -2.757400 -2.754266 -1.078207
152 1 0 -4.528814 -0.953836 -0.867664
153 1 0 -10.468639 -1.728006 -2.256125
154 1 0 0.627669 -7.517496 -4.247777
155 1 0 -9.475859 2.744394 -2.366219
156 6 0 -2.942987 -7.767492 -3.747771
157 6 0 -6.752657 3.065631 -2.799011
158 1 0 -3.774519 -8.461989 -3.613143
159 6 0 -9.669496 1.532730 -6.185043
160 6 0 -1.359129 -6.676224 -7.734030
161 1 0 -10.081941 1.651293 -7.185055
162 1 0 -1.473433 -6.828057 -8.805372
163 6 0 -5.628400 3.843870 -2.885420
164 6 0 -5.074352 4.353516 -4.139864
165 6 0 -4.899937 4.177490 -1.661063
166 6 0 -3.928163 5.097010 -4.164024
167 1 0 -5.602717 4.105439 -5.056549
168 6 0 -3.755840 4.906096 -1.688118
169 1 0 -5.293748 3.797762 -0.725121
170 6 0 -3.196667 5.414323 -2.939427
171 1 0 -3.514916 5.460746 -5.101306
172 1 0 -3.212228 5.116318 -0.773991
173 6 0 2.352179 -4.319398 -4.293247
174 6 0 3.137778 -4.177926 -3.065202
175 6 0 2.965550 -3.814330 -5.524137
176 6 0 4.309442 -3.494975 -3.045530
177 1 0 2.762686 -4.640662 -2.156393
178 6 0 4.133114 -3.107789 -5.499108
179 1 0 2.427664 -3.980067 -6.453606
180 6 0 4.834021 -2.838455 -4.242360
181 1 0 4.872753 -3.391635 -2.124237
182 1 0 4.557228 -2.691576 -6.408952
183 13 0 0.143612 7.608042 -4.146116
184 8 0 0.563935 7.521701 -6.072349
185 8 0 -0.580308 9.239775 -5.337694
186 13 0 0.121870 7.180797 -1.220646
15
187 13 0 7.528234 0.164231 -5.095048
188 13 0 7.448018 -0.397936 -2.200792
189 8 0 7.161555 1.059229 -6.846019
190 8 0 8.563085 -0.713114 -3.698661
191 8 0 -0.377061 8.490875 -2.484852
192 8 0 1.816300 8.109635 -1.478368
193 8 0 8.868055 -0.297597 -6.644772
194 8 0 6.427572 -1.733638 -2.872235
195 8 0 6.495951 -1.337056 -5.178987
196 8 0 1.810009 8.616527 -3.717131
197 8 0 5.896873 0.706624 -1.912585
198 8 0 8.666526 1.679440 -4.501806
199 8 0 1.133930 5.604386 -1.456989
200 8 0 -1.412491 6.666743 -4.011597
201 8 0 1.221322 6.106013 -3.632739
202 8 0 -1.413854 6.355237 -1.689723
203 8 0 6.196941 1.084600 -4.087265
204 8 0 8.425567 1.275136 -2.256546
205 6 0 4.351228 2.183558 -3.001670
206 6 0 2.412893 4.158296 -2.840541
207 6 0 5.504090 1.266451 -3.011439
208 6 0 8.899096 1.922533 -3.265940
209 6 0 1.526726 5.323241 -2.652611
210 6 0 -2.028485 6.131743 -2.904349
211 6 0 4.106627 3.001458 -4.120133
212 6 0 3.126746 3.996171 -4.040008
213 6 0 2.597396 3.282899 -1.754583
214 6 0 3.570031 2.285485 -1.835303
215 1 0 2.924091 4.668124 -4.867235
216 1 0 4.705542 2.858930 -5.013863
217 1 0 3.734321 1.588628 -1.018239
218 1 0 1.985131 3.414801 -0.868296
219 1 0 9.548399 2.769764 -3.036918
220 1 0 8.698563 -1.648113 -3.937534
221 1 0 -1.318758 8.737013 -2.530695
222 6 0 5.897976 -1.984546 -4.122771
223 6 0 2.287636 8.687620 -2.530717
224 1 0 3.192873 9.282550 -2.391978
225 6 0 -0.057806 8.630662 -6.338431
226 6 0 8.172494 0.474377 -7.404933
227 1 0 -0.121022 9.007036 -7.357591
228 1 0 8.411996 0.633429 -8.454308
229 1 0 7.074015 -1.991456 -0.596450
230 1 0 -1.123276 6.719718 0.640019
231 1 0 -7.427501 2.279027 0.760445
232 1 0 0.863981 -6.215873 -0.762864
233 6 0 -0.002147 -3.535150 0.115546
234 6 0 0.336505 -3.093318 1.377420
235 6 0 1.529228 -2.293787 1.236628
236 6 0 1.863037 -2.278670 -0.150834
16
 237 1 0 2.148566 -1.668926 3.222079
238 1 0 -0.829797 -4.150242 -0.204308
239 1 0 -0.178356 -3.320310 2.299283
240 6 0 2.364008 -1.629188 2.158919
241 6 0 2.985508 -1.579461 -0.635566
242 1 0 0.931732 -3.339877 -1.792716
243 6 0 3.798598 -0.933887 0.300379
244 6 0 3.492527 -0.964893 1.685755
245 1 0 3.228805 -1.563239 -1.693087
246 1 0 4.695490 -0.419118 -0.042881
247 1 0 4.169664 -0.494374 2.392373
248 7 0 0.911997 -3.048503 -0.817332
---------------------------------------------------------------------

17