146
Dimer-A-anti
C	-2.101784	-0.076825	-0.664469
C	-0.848249	-0.641189	-0.330706
C	0.217564	0.181754	0.105456
C	0.028093	1.557433	0.212457
C	-1.200546	2.130608	-0.110835
C	-2.246402	1.315188	-0.543950
H	0.833812	2.207143	0.537071
H	-3.195403	1.766694	-0.793643
O	-0.673630	-1.992680	-0.433887
C	1.545655	-0.453835	0.523225
H	1.685996	-1.337439	-0.112947
C	1.467840	-0.954880	1.968193
C	1.425840	-2.337263	2.264416
C	1.405610	-0.025828	3.006068
C	1.386916	-2.784541	3.607098
C	1.345831	-0.446638	4.332019
H	1.403871	1.039208	2.797815
C	1.348465	-1.813437	4.619865
H	1.313800	-2.132584	5.651336
O	1.442965	-3.254581	1.242756
C	2.788117	0.388226	0.192044
C	3.886639	0.488398	1.053383
C	2.891351	0.988904	-1.074008
C	5.043794	1.176124	0.679413
H	3.848313	0.026203	2.033173
C	4.038132	1.676349	-1.464904
H	2.054480	0.930524	-1.764069
C	5.110597	1.767018	-0.578133
H	5.884246	1.248756	1.361677
H	4.098698	2.139283	-2.444321
Cl	6.564179	2.636265	-1.058629
Al	0.478293	-3.244266	-0.194331
C	-3.294908	-0.944134	-1.127079
C	-2.930665	-1.723672	-2.413573
H	-2.683467	-1.031175	-3.226789
H	-2.075569	-2.383235	-2.260093
H	-3.783640	-2.331673	-2.740611
C	-4.544946	-0.099521	-1.453623
H	-5.353352	-0.765295	-1.776181
H	-4.908160	0.457043	-0.582262
H	-4.361818	0.611290	-2.267602
C	-3.694485	-1.923516	0.002821
H	-2.858197	-2.561175	0.293249
H	-4.025574	-1.372803	0.891085
H	-4.523617	-2.564126	-0.324524
C	1.394746	-4.287922	3.969319
C	2.685352	-4.952131	3.431601
H	2.690685	-6.021190	3.679241
H	2.767922	-4.850163	2.348334
H	3.571661	-4.497299	3.889764
C	0.151120	-4.995561	3.378603
H	-0.771872	-4.526722	3.741137
H	0.155105	-4.963338	2.288204
H	0.136145	-6.049051	3.684839
C	1.361464	-4.522746	5.494245
H	0.450843	-4.123521	5.955963
H	1.383006	-5.600185	5.691912
H	2.227994	-4.081147	5.999329
O	-0.321070	-4.856812	-0.587054
C	-1.645886	-5.320948	-0.257100
H	-1.937723	-4.907521	0.710125
H	-2.353114	-5.001227	-1.025815
H	-1.635498	-6.411459	-0.190546
O	1.293582	0.548129	5.274323
O	-1.278043	3.492927	0.025910
C	-2.507287	4.127170	-0.275207
H	-3.320287	3.767052	0.370278
H	-2.348825	5.191877	-0.091719
H	-2.794733	3.981575	-1.325808
C	1.213774	0.176731	6.638078
H	1.170442	1.111017	7.201598
H	0.310667	-0.413062	6.847401
H	2.095736	-0.395713	6.957615
C	-0.180857	-5.809058	-5.831077
C	-0.219596	-6.256556	-4.488466
C	-0.261423	-7.638997	-4.192469
C	-0.199081	-8.567863	-5.230499
C	-0.139389	-8.146832	-6.556387
C	-0.142278	-6.779991	-6.844011
H	-0.197204	-9.632933	-5.022415
H	-0.107738	-6.460666	-7.875429
O	-0.236737	-5.339371	-3.466662
C	-0.339219	-8.140305	-2.747597
H	-0.479638	-7.256825	-2.111276
C	0.988875	-8.775898	-2.329860
C	2.054597	-7.952968	-1.893442
C	1.178435	-10.151552	-2.437012
C	3.308093	-8.517310	-1.559526
C	2.407069	-10.724696	-2.113642
H	0.372806	-10.801275	-2.761824
C	3.452813	-9.909296	-1.680229
H	4.401798	-10.360785	-1.430439
O	1.879909	-6.601503	-1.790164
C	-1.581627	-8.982527	-2.416608
C	-1.684910	-9.583219	-1.150552
C	-2.680005	-9.082911	-3.278082
C	-2.831601	-10.270864	-0.759802
H	-0.848127	-9.524662	-0.460398
C	-3.837093	-9.770857	-2.904250
H	-2.641668	-8.620728	-4.257877
C	-3.903947	-10.361743	-1.646719
H	-2.892234	-10.733803	0.219609
H	-4.677430	-9.843637	-3.586639
Cl	-5.357414	-11.231259	-1.166362
Al	0.728091	-5.349844	-2.029648
C	-0.189052	-4.305622	-6.193058
C	-1.479728	-3.641801	-5.655019
H	-2.366000	-4.096725	-6.113162
H	-1.562128	-3.744028	-4.571764
H	-1.485323	-2.572690	-5.902422
C	-0.156060	-4.070518	-7.717948
H	-0.177746	-2.993045	-7.915412
H	0.754521	-4.469568	-8.179897
H	-1.022633	-4.512109	-8.222966
C	1.054497	-3.597811	-5.602402
H	1.050735	-3.630357	-4.512012
H	1.977545	-4.066298	-5.965251
H	1.069125	-2.544229	-5.908342
C	4.501060	-7.649978	-1.096542
C	4.136491	-6.870671	0.189990
H	4.989358	-6.262667	0.517305
H	3.281406	-6.211111	0.036432
H	3.889156	-7.563307	1.003046
C	4.900777	-6.670385	-2.226201
H	5.231987	-7.220918	-3.114530
H	4.064518	-6.032672	-2.516605
H	5.729856	-6.029822	-1.898626
C	5.751081	-8.494584	-0.769875
H	6.114562	-9.050919	-1.641271
H	6.559353	-7.828826	-0.446950
H	5.567775	-9.205594	0.043889
O	1.527535	-3.737392	-1.636803
C	2.851736	-3.272444	-1.967991
H	3.143561	-3.686912	-2.934773
H	2.840314	-2.182032	-2.035988
H	3.559588	-3.590500	-1.199154
O	2.484674	-12.086990	-2.250631
O	-0.087072	-9.141444	-7.498849
C	-0.006418	-8.769827	-8.862495
H	0.896713	-8.179825	-9.071112
H	0.037465	-9.704021	-9.426127
H	-0.888276	-8.197512	-9.182555
C	3.713829	-12.721235	-1.949156
H	3.555437	-13.785936	-2.132742
H	4.527031	-12.361083	-2.594370
H	4.000944	-12.575681	-0.898459

146
Dimer-A-syni
C	2.322142	-2.849747	3.699831
C	1.227986	-2.857278	2.801835
C	-0.053667	-2.439299	3.233906
C	-0.237851	-2.022749	4.550449
C	0.827446	-2.012289	5.447784
C	2.089381	-2.421585	5.017001
H	-1.214758	-1.709621	4.902849
H	2.911810	-2.410656	5.717057
O	1.420219	-3.279170	1.513628
C	-1.215333	-2.362466	2.240876
H	-1.037342	-3.133558	1.480635
C	-1.199814	-1.013276	1.516530
C	-0.771681	-0.908568	0.172568
C	-1.574962	0.135350	2.212268
C	-0.773003	0.345886	-0.485014
C	-1.565359	1.379175	1.587297
H	-1.884128	0.079376	3.250779
C	-1.174928	1.471991	0.249750
H	-1.177835	2.438903	-0.231925
O	-0.375508	-2.030349	-0.509441
C	-2.578913	-2.778026	2.816532
C	-3.775367	-2.164382	2.426017
C	-2.661233	-3.893568	3.666263
C	-5.012356	-2.629133	2.877980
H	-3.749962	-1.309131	1.760325
C	-3.886850	-4.372044	4.125183
H	-1.751113	-4.392172	3.985922
C	-5.058899	-3.730191	3.727478
H	-5.929708	-2.138167	2.570495
H	-3.932318	-5.231440	4.785854
Cl	-6.612587	-4.322471	4.304402
Al	0.614612	-3.356519	-0.004607
C	3.741071	-3.285176	3.270538
C	3.725735	-4.760039	2.805818
H	3.404836	-5.417771	3.622242
H	3.049902	-4.911106	1.963194
H	4.732963	-5.071338	2.501810
C	4.762834	-3.187456	4.423182
H	5.745353	-3.507532	4.058562
H	4.870839	-2.162784	4.796830
H	4.498729	-3.837561	5.265052
C	4.254579	-2.366111	2.136057
H	3.590502	-2.389206	1.270903
H	4.325375	-1.328423	2.482593
H	5.255240	-2.683123	1.815038
C	-0.362520	0.492541	-1.968208
C	-1.314899	-0.342066	-2.857417
H	-1.025368	-0.250274	-3.911693
H	-1.293101	-1.398962	-2.586881
H	-2.345915	0.018186	-2.760118
C	1.099689	0.029243	-2.174761
H	1.783996	0.611072	-1.545346
H	1.217656	-1.027870	-1.933686
H	1.398003	0.174499	-3.220684
C	-0.443121	1.953560	-2.458269
H	0.232913	2.615276	-1.904356
H	-0.149687	1.994194	-3.513180
H	-1.459150	2.357879	-2.386912
O	-0.211403	-4.945545	-0.477795
C	-1.615702	-5.251485	-0.326784
H	-1.878786	-5.197673	0.732006
H	-2.214461	-4.537305	-0.897025
H	-1.805063	-6.264039	-0.687953
O	-1.957986	2.441127	2.360881
O	0.534930	-1.589125	6.718747
C	1.584147	-1.544549	7.668129
H	2.384629	-0.858440	7.358548
H	1.136029	-1.178059	8.593991
H	2.015877	-2.539336	7.845984
C	-1.960865	3.731064	1.777816
H	-2.295707	4.413909	2.561367
H	-0.957605	4.029913	1.443858
H	-2.653218	3.792707	0.926661
C	0.107449	-5.572433	-5.745093
C	-0.007755	-6.101371	-4.436440
C	-0.200245	-7.488288	-4.238001
C	-0.214853	-8.346306	-5.337100
C	-0.080341	-7.846667	-6.629501
C	0.068676	-6.471528	-6.822063
H	-0.331607	-9.416880	-5.204377
H	0.160100	-6.089713	-7.828380
O	0.041285	-5.256822	-3.356504
C	-0.344471	-8.076552	-2.831216
H	-0.428765	-7.230457	-2.137387
C	0.928329	-8.835384	-2.450914
C	2.039601	-8.134110	-1.924663
C	1.026156	-10.202683	-2.697642
C	3.253100	-8.812889	-1.661149
C	2.210067	-10.888064	-2.434087
H	0.181791	-10.758557	-3.091004
C	3.306124	-10.191530	-1.925220
H	4.222651	-10.727819	-1.727887
O	1.948577	-6.793668	-1.664329
C	-1.648957	-8.847821	-2.575174
C	-1.805067	-9.552306	-1.369470
C	-2.746468	-8.784790	-3.441786
C	-3.002029	-10.186514	-1.044609
H	-0.971961	-9.617679	-0.675732
C	-3.953350	-9.417058	-3.133610
H	-2.666858	-8.237624	-4.374191
C	-4.071590	-10.116130	-1.936560
H	-3.103884	-10.731419	-0.111955
H	-4.792352	-9.363509	-3.819429
Cl	-5.587219	-10.918565	-1.540339
Al	0.905853	-5.440558	-1.868098
C	0.249913	-4.055206	-6.004653
C	-0.999850	-3.318408	-5.466366
H	-1.903597	-3.671889	-5.976767
H	-1.127066	-3.476430	-4.394039
H	-0.911491	-2.239945	-5.647776
C	0.363617	-3.725913	-7.508262
H	0.456094	-2.641092	-7.631558
H	1.246899	-4.184857	-7.967617
H	-0.522763	-4.043355	-8.068899
C	1.525589	-3.500911	-5.325844
H	1.474164	-3.603623	-4.241220
H	2.417841	-4.026462	-5.687639
H	1.644328	-2.435536	-5.559246
C	4.503104	-8.082841	-1.120412
C	4.196148	-7.435886	0.249924
H	5.086130	-6.919719	0.631462
H	3.381579	-6.713667	0.183151
H	3.913377	-8.200067	0.983544
C	4.958972	-7.005673	-2.134214
H	5.241154	-7.466862	-3.087907
H	4.167609	-6.280986	-2.331530
H	5.835056	-6.468759	-1.747979
C	5.698837	-9.035424	-0.910251
H	6.017743	-9.512784	-1.843747
H	6.551257	-8.462091	-0.528663
H	5.478198	-9.820036	-0.177559
O	1.786529	-3.913721	-1.316176
C	3.139501	-3.495755	-1.578647
H	3.367436	-3.669873	-2.632541
H	3.230094	-2.428439	-1.365904
H	3.830834	-4.061071	-0.949962
O	2.196333	-12.231725	-2.706821
O	-0.112077	-8.776046	-7.637397
C	0.034346	-8.324093	-8.970936
H	0.997927	-7.819487	-9.126628
H	-0.007779	-9.217646	-9.597137
H	-0.776541	-7.641968	-9.262206
C	3.379456	-12.974169	-2.476976
H	3.148943	-14.002587	-2.762582
H	4.215267	-12.608565	-3.089473
H	3.676076	-12.952103	-1.419052

146
Dimer-B-anti
C	-13.200619	0.700726	-0.118636
C	-12.055767	1.514473	-0.270934
C	-12.152243	2.881587	-0.624598
C	-13.400843	3.417861	-0.918506
C	-14.547436	2.629820	-0.841735
C	-14.434926	1.304398	-0.434591
H	-13.502725	4.455960	-1.212786
H	-15.333215	0.711996	-0.333865
O	-10.752456	1.044221	0.043069
C	-10.933592	3.814614	-0.617370
H	-10.035601	3.193711	-0.604591
C	-10.894276	4.644653	0.679804
C	-10.056807	4.260118	1.756752
C	-11.661438	5.803579	0.795479
C	-9.842032	5.139256	2.848550
C	-11.556815	6.618568	1.920284
H	-12.327309	6.114970	-0.001944
C	-10.625996	6.302760	2.911783
H	-10.497463	6.977001	3.745791
O	-9.415433	3.048573	1.703849
Al	-10.109322	1.453869	1.737012
C	-13.318531	-0.755027	0.426076
C	-11.997325	-1.504807	0.684750
H	-11.377444	-1.587320	-0.208751
H	-11.421543	-1.051966	1.494199
H	-12.240545	-2.524608	1.006173
C	-14.140343	-1.613989	-0.569048
H	-14.184324	-2.648313	-0.209259
H	-15.172478	-1.268219	-0.679064
H	-13.680396	-1.621471	-1.560176
C	-14.073021	-0.700270	1.779113
H	-13.493035	-0.136986	2.514671
H	-15.060490	-0.236263	1.689058
H	-14.213669	-1.717378	2.164481
C	-8.741399	4.889505	3.910413
C	-9.050036	3.646363	4.774596
H	-8.256240	3.499479	5.517936
H	-9.994846	3.770452	5.315680
H	-9.119760	2.737781	4.174751
C	-8.591472	6.080155	4.882689
H	-8.355469	7.012734	4.358227
H	-9.491568	6.240346	5.487546
H	-7.767788	5.874734	5.575452
C	-7.375589	4.710156	3.202706
H	-7.112663	5.611819	2.637460
H	-6.587384	4.537616	3.946527
H	-7.388949	3.867716	2.509596
O	-11.071269	0.935640	3.042708
C	-11.794414	1.555399	4.084024
H	-12.804628	1.129951	4.134970
H	-11.301847	1.375076	5.047741
H	-11.888971	2.639676	3.944400
C	-9.550501	-1.960666	-3.890647
C	-8.916908	-1.643002	-2.661572
C	-7.528668	-1.859350	-2.511829
C	-6.772577	-2.344411	-3.577723
C	-7.376311	-2.642772	-4.793759
C	-8.752013	-2.454561	-4.934369
H	-5.701476	-2.485538	-3.476650
H	-9.216632	-2.694524	-5.878950
O	-9.649576	-1.148076	-1.602846
C	-6.803587	-1.508231	-1.213119
H	-7.572115	-1.245487	-0.474889
C	-5.943415	-0.265642	-1.458949
C	-6.558765	1.010778	-1.555598
C	-4.581728	-0.404980	-1.720233
C	-5.785522	2.136561	-1.934427
C	-3.807231	0.699333	-2.065300
H	-4.100077	-1.374670	-1.662820
C	-4.413741	1.948856	-2.171904
H	-3.813262	2.800256	-2.455480
O	-7.901943	1.152130	-1.313093
Al	-9.202896	0.229326	-0.630097
C	-11.077155	-1.849028	-4.100175
C	-11.766628	-2.905859	-3.206029
H	-12.856101	-2.862827	-3.328980
H	-11.438815	-3.913782	-3.486571
H	-11.530214	-2.756096	-2.150937
C	-11.499150	-2.140488	-5.557074
H	-12.585401	-2.024758	-5.642474
H	-11.036511	-1.445556	-6.267427
H	-11.259191	-3.163711	-5.866887
C	-11.594717	-0.428741	-3.772597
H	-11.446224	-0.172009	-2.724650
H	-11.080815	0.318922	-4.389257
H	-12.668106	-0.359557	-3.989156
C	-6.402544	3.538012	-2.124129
C	-6.974091	4.048630	-0.781976
H	-7.447774	5.027990	-0.919833
H	-7.713825	3.367550	-0.361715
H	-6.169758	4.167587	-0.045494
C	-7.499378	3.476345	-3.213026
H	-7.070528	3.139256	-4.164334
H	-8.301485	2.789855	-2.941669
H	-7.933710	4.469292	-3.370561
C	-5.369228	4.584893	-2.594555
H	-4.923270	4.323690	-3.561169
H	-5.874034	5.549485	-2.718515
H	-4.561802	4.731506	-1.867452
O	-8.840856	0.235607	1.213236
C	-7.576220	0.045344	1.879400
H	-7.305737	-1.011626	1.839528
H	-6.804370	0.650620	1.397753
H	-7.680044	0.343993	2.925847
C	-10.824661	4.657825	-1.902464
C	-10.195546	5.910838	-1.916332
C	-11.259181	4.138792	-3.131610
C	-10.030050	6.633495	-3.098985
H	-9.829762	6.341913	-0.991715
C	-11.099085	4.843430	-4.324254
H	-11.739361	3.166249	-3.167933
C	-10.489079	6.095030	-4.297874
H	-9.550316	7.606631	-3.085819
H	-11.447118	4.424572	-5.262518
C	-6.099717	-2.694130	-0.534073
C	-6.428971	-4.018853	-0.848971
C	-5.199436	-2.480266	0.522889
C	-5.876029	-5.093869	-0.151008
H	-7.128224	-4.221857	-1.652177
C	-4.637045	-3.541335	1.230918
H	-4.915236	-1.467419	0.789943
C	-4.980973	-4.846842	0.885597
H	-6.141035	-6.113085	-0.411816
H	-3.936674	-3.356603	2.038682
Cl	-4.276065	-6.195096	1.770910
Cl	-10.296184	7.003011	-5.793953
O	-2.475579	0.452821	-2.284062
O	-6.548110	-3.112760	-5.779825
C	-7.109915	-3.399256	-7.047340
H	-7.567385	-2.509050	-7.500570
H	-6.281076	-3.734976	-7.673990
H	-7.863071	-4.197540	-6.989721
C	-1.652453	1.534503	-2.679688
H	-1.618778	2.322801	-1.914727
H	-0.651084	1.118517	-2.809199
H	-1.986340	1.974179	-3.629608
O	-15.719707	3.249367	-1.163522
O	-12.372464	7.720879	1.937740
C	-12.288508	8.599389	3.044732
H	-11.292264	9.055420	3.129487
H	-13.026086	9.383645	2.862420
H	-12.528909	8.089991	3.988137
C	-16.924369	2.504770	-1.080099
H	-17.718761	3.188074	-1.385441
H	-16.912265	1.638558	-1.754945
H	-17.117360	2.160958	-0.055144

146
Dimer-B-syn
C	0.067684	-0.277048	-0.279590
C	1.447781	-0.464985	-0.527379
C	2.298573	0.645259	-0.746670
C	1.758087	1.928750	-0.785585
C	0.390209	2.127979	-0.602466
C	-0.433728	1.033893	-0.336956
H	2.388150	2.793477	-0.963404
H	-1.487102	1.199864	-0.166737
O	1.958639	-1.732219	-0.544402
C	3.814775	0.435470	-0.816728
H	3.990885	-0.516698	-1.335360
C	4.371937	0.295423	0.606089
C	4.825308	-0.945367	1.113584
C	4.392951	1.422453	1.427681
C	5.371173	-1.031308	2.419023
C	4.899300	1.351151	2.721930
H	4.016166	2.374851	1.069199
C	5.393190	0.135315	3.198933
H	5.797325	0.091468	4.199640
O	4.759560	-2.072534	0.329658
C	4.564280	1.444935	-1.702892
C	5.803724	1.990911	-1.348087
C	4.057575	1.753189	-2.975538
C	6.512186	2.821053	-2.220642
H	6.234039	1.767578	-0.378899
C	4.748665	2.576820	-3.860899
H	3.099483	1.347989	-3.283588
C	5.978197	3.107371	-3.472706
H	7.469494	3.238233	-1.926181
H	4.337397	2.802827	-4.839052
Cl	6.866310	4.147223	-4.585033
Al	3.409910	-2.646505	-0.594000
C	-0.866466	-1.443533	0.120364
C	-0.904469	-2.545202	-0.963858
H	-1.282577	-2.147585	-1.911072
H	0.083279	-2.969376	-1.146366
H	-1.576197	-3.353712	-0.647343
C	-2.324332	-0.982185	0.333728
H	-2.935337	-1.846828	0.616638
H	-2.414442	-0.242913	1.137689
H	-2.758592	-0.558829	-0.578990
C	-0.374825	-2.032359	1.465461
H	0.657738	-2.380127	1.394809
H	-0.423076	-1.277560	2.258861
H	-1.006867	-2.878440	1.765593
C	5.950153	-2.349259	2.986156
C	7.134996	-2.819265	2.108950
H	7.545634	-3.759647	2.498725
H	6.828407	-2.979371	1.074603
H	7.938666	-2.073622	2.117108
C	4.862939	-3.448963	3.037474
H	4.004719	-3.119555	3.636119
H	4.512759	-3.707102	2.037479
H	5.266847	-4.357765	3.501128
C	6.486889	-2.184287	4.423895
H	5.701621	-1.888863	5.129416
H	6.892374	-3.142679	4.766933
H	7.297331	-1.448947	4.480200
O	2.955622	-4.402371	-0.275540
C	2.084837	-4.981203	0.713289
H	2.204788	-4.445863	1.657027
H	1.047773	-4.910975	0.377108
H	2.361300	-6.028990	0.856889
O	4.877572	2.519041	3.440023
O	-0.040255	3.427126	-0.684317
C	-1.422809	3.686197	-0.517742
H	-1.774488	3.395222	0.481799
H	-1.542505	4.764759	-0.638926
H	-2.027477	3.167938	-1.274522
C	5.372080	2.500576	4.766307
H	5.252597	3.517589	5.145389
H	4.803832	1.809180	5.403830
H	6.435610	2.226028	4.801619
C	5.618915	-2.305767	-3.708412
C	4.303698	-2.721747	-3.416451
C	3.221083	-2.459287	-4.292579
C	3.448266	-1.675574	-5.418002
C	4.714172	-1.149422	-5.677765
C	5.775413	-1.484891	-4.843360
H	2.639030	-1.437325	-6.098695
H	6.759778	-1.100306	-5.066876
O	3.995478	-3.397880	-2.201984
C	1.838976	-3.096829	-4.093185
H	1.735737	-3.354534	-3.037743
C	1.766381	-4.419238	-4.869294
C	1.869306	-5.654354	-4.188825
C	1.586317	-4.405691	-6.251556
C	1.648252	-6.874044	-4.876966
C	1.447837	-5.596570	-6.958633
H	1.524443	-3.470337	-6.797350
C	1.453668	-6.808801	-6.266501
H	1.302395	-7.725545	-6.816749
O	2.136433	-5.645619	-2.844808
C	0.659242	-2.150700	-4.378207
C	-0.573365	-2.631793	-4.841552
C	0.742816	-0.789538	-4.053898
C	-1.673652	-1.787496	-4.999566
H	-0.685754	-3.681811	-5.085824
C	-0.344597	0.070286	-4.200642
H	1.671815	-0.386401	-3.667816
C	-1.548687	-0.437892	-4.681088
H	-2.617582	-2.177334	-5.366032
H	-0.257120	1.117795	-3.933830
Cl	-2.930468	0.637690	-4.881287
Al	3.479041	-5.166855	-1.874486
C	6.927265	-2.638653	-2.935542
C	7.381404	-1.394422	-2.138339
H	7.509162	-0.520926	-2.786061
H	6.652972	-1.140351	-1.363408
H	8.340869	-1.594889	-1.645380
C	8.039357	-3.021581	-3.950283
H	8.936024	-3.330387	-3.401508
H	7.725888	-3.858452	-4.584446
H	8.336566	-2.195995	-4.602811
C	6.825940	-3.832079	-1.967498
H	6.204057	-3.614257	-1.099902
H	6.443872	-4.728953	-2.463519
H	7.829973	-4.062733	-1.592496
C	1.609174	-8.246000	-4.161172
C	0.602186	-8.212169	-2.985824
H	0.578497	-9.189478	-2.487527
H	0.866162	-7.453530	-2.248471
H	-0.409840	-7.996933	-3.349648
C	3.018079	-8.628931	-3.651026
H	3.725149	-8.688025	-4.487452
H	3.413746	-7.915566	-2.927365
H	2.986429	-9.616472	-3.172026
C	1.148375	-9.379519	-5.104475
H	1.854133	-9.551533	-5.925132
H	1.083783	-10.313381	-4.534903
H	0.158476	-9.184773	-5.533119
O	4.655540	-6.375574	-1.637397
C	5.557235	-6.738772	-0.620567
H	6.592427	-6.577724	-0.947723
H	5.405494	-6.165785	0.306162
H	5.437926	-7.804705	-0.385952
O	1.284195	-5.472736	-8.314907
O	4.808757	-0.342536	-6.772414
C	6.068183	0.238511	-7.079713
H	6.823494	-0.527823	-7.298597
H	5.905017	0.846053	-7.971543
H	6.425206	0.880290	-6.264249
C	1.131311	-6.652045	-9.082818
H	1.032718	-6.324254	-10.119800
H	2.005226	-7.312290	-8.994911
H	0.230712	-7.212768	-8.796023

146
Dimer-C-anti
C	-1.265609	1.979218	-0.030135
C	0.080650	1.624884	-0.255944
C	1.148275	2.349783	0.328327
C	0.858884	3.424740	1.161036
C	-0.459545	3.814575	1.392303
C	-1.492121	3.101198	0.793513
H	1.658161	3.975400	1.645004
H	-2.514217	3.402602	0.976667
O	0.421337	0.476325	-1.014524
C	2.619919	1.979184	0.118187
H	2.657695	1.148121	-0.584050
C	3.222204	1.472697	1.433663
C	2.966298	0.143927	1.851102
C	3.986233	2.313594	2.239545
C	3.515415	-0.345839	3.061626
C	4.521796	1.852904	3.440538
H	4.197409	3.333515	1.937620
C	4.290428	0.535571	3.834008
H	4.718517	0.182720	4.760626
O	2.183839	-0.663854	1.084991
C	3.454965	3.074889	-0.564303
C	4.830955	2.858247	-0.747141
C	2.908872	4.248177	-1.095382
C	5.636468	3.777814	-1.414385
H	5.286079	1.955873	-0.350864
C	3.699871	5.184330	-1.767196
H	1.848419	4.447755	-0.995334
C	5.060874	4.943814	-1.918806
H	6.698565	3.594516	-1.539573
H	3.257455	6.090466	-2.167727
Cl	6.069397	6.119887	-2.758196
Al	1.102385	-1.051917	-0.182891
C	-2.558647	1.293179	-0.556150
C	-3.364451	2.321664	-1.390942
H	-3.636300	3.213760	-0.818263
H	-2.791299	2.647880	-2.266202
H	-4.293310	1.862003	-1.748868
C	-3.408307	0.834471	0.657232
H	-4.331535	0.360184	0.304059
H	-2.861856	0.099571	1.259283
H	-3.691723	1.661376	1.315374
C	-2.362903	0.053853	-1.446113
H	-1.821747	0.282044	-2.365761
H	-1.852856	-0.757068	-0.921767
H	-3.353547	-0.314505	-1.739168
C	3.259601	-1.784986	3.566140
C	3.721328	-2.827298	2.519376
H	3.544202	-3.842332	2.896262
H	3.189754	-2.716643	1.573872
H	4.795335	-2.725456	2.322343
C	1.753969	-1.957549	3.875135
H	1.448237	-1.280054	4.681147
H	1.137999	-1.743606	3.001450
H	1.545636	-2.984849	4.200681
C	4.027465	-2.099097	4.868253
H	3.720138	-1.452905	5.698079
H	3.817492	-3.132382	5.166696
H	5.112335	-2.007458	4.740709
O	-0.073560	-2.239996	0.117845
C	-0.717434	-2.875802	1.195013
H	-1.092570	-2.154080	1.934704
H	-1.568808	-3.449621	0.812482
H	-0.041896	-3.569525	1.712219
O	5.262591	2.762352	4.152106
O	-0.628376	4.892410	2.212874
C	-1.948812	5.321738	2.501733
H	-2.529453	4.535856	3.003089
H	-1.844693	6.175865	3.173253
H	-2.479860	5.638531	1.593988
C	5.821623	2.351981	5.385955
H	6.352483	3.221467	5.779308
H	5.047065	2.047478	6.103480
H	6.532977	1.524236	5.257140
C	-1.327124	-0.516789	-5.980774
C	-0.777673	-1.006503	-4.770379
C	-1.034652	-2.334793	-4.352092
C	-1.800279	-3.175234	-5.156941
C	-2.336470	-2.714497	-6.357642
C	-2.103968	-1.397615	-6.751969
H	-2.012217	-4.194809	-4.854408
H	-2.532511	-1.044694	-7.678352
O	0.006722	-0.199277	-4.005673
C	-0.431717	-2.841351	-3.036916
H	-0.469108	-2.010282	-2.334651
C	1.039819	-3.211909	-3.247822
C	2.107675	-2.487102	-2.663867
C	1.328857	-4.286657	-4.080913
C	3.453856	-2.841265	-2.890406
C	2.647202	-4.676362	-4.312874
H	0.529380	-4.837230	-4.564660
C	3.680023	-3.963047	-3.714423
H	4.702049	-4.264338	-3.898167
O	1.767207	-1.338753	-1.904844
C	-1.266341	-3.937082	-2.353987
C	-0.719879	-5.110443	-1.823435
C	-2.642207	-3.720478	-2.170167
C	-1.510405	-6.046691	-1.151204
H	0.340505	-5.310000	-1.924248
C	-3.447258	-4.640156	-1.502506
H	-3.097625	-2.818070	-2.566018
C	-2.871312	-5.806217	-0.998640
H	-1.067712	-6.952881	-0.751103
H	-4.509274	-4.456888	-1.376580
Cl	-3.879241	-6.982422	-0.158729
Al	1.086336	0.189585	-2.736492
C	-1.069666	0.921652	-6.486409
C	-1.529127	1.965324	-5.439988
H	-2.603092	1.865074	-5.241934
H	-0.996845	1.854614	-4.494893
H	-1.350976	2.979869	-5.817706
C	-1.837886	1.235905	-7.788235
H	-1.626528	2.268625	-8.087653
H	-1.532034	0.588532	-8.617688
H	-2.922817	1.146024	-7.659949
C	0.436057	1.091778	-6.796549
H	1.052307	0.877314	-5.923190
H	0.740189	0.413373	-7.602411
H	0.645735	2.118578	-7.122805
C	4.747117	-2.155249	-2.364905
C	4.551792	-0.915852	-1.474945
H	5.542577	-0.547501	-1.182354
H	4.041541	-0.104929	-1.999089
H	4.010983	-1.143955	-0.555082
C	5.596415	-1.696734	-3.578605
H	5.879578	-2.523718	-4.236753
H	5.049829	-0.961861	-4.180573
H	6.519775	-1.222461	-3.225771
C	5.553118	-3.183773	-1.530327
H	5.824543	-4.076000	-2.103013
H	6.482222	-2.724226	-1.172891
H	4.980312	-3.509760	-0.654753
O	2.261821	1.378346	-3.036630
C	2.904998	2.014283	-4.114178
H	2.228779	2.707173	-4.631610
H	3.755882	2.589041	-3.731968
H	3.280734	1.292594	-4.853594
O	2.815713	-5.754011	-5.133758
O	-3.078946	-3.623449	-7.068085
C	-3.638597	-3.213063	-8.301650
H	-2.864327	-2.909795	-9.020003
H	-4.170786	-4.082145	-8.694104
H	-4.348900	-2.384450	-8.172619
C	4.136037	-6.183159	-5.423391
H	4.031649	-7.037111	-6.095093
H	4.716369	-5.397097	-5.924821
H	4.667562	-6.500163	-4.516000

146
Dimer-C-syn
C	-1.926674	0.557345	1.498591
C	-0.751038	0.730016	0.726469
C	0.006694	1.922447	0.778904
C	-0.365810	2.918353	1.679219
C	-1.487397	2.764836	2.486233
C	-2.259386	1.609426	2.370719
H	0.212045	3.831615	1.759964
H	-3.143793	1.517531	2.980583
O	-0.230534	-0.323767	-0.073017
C	1.224451	2.185350	-0.116805
H	1.317917	1.344324	-0.804383
C	2.513457	2.225610	0.712454
C	3.246069	1.033164	0.917393
C	2.965122	3.419856	1.270457
C	4.475519	1.055508	1.621153
C	4.142976	3.451639	2.013236
H	2.430153	4.349972	1.110618
C	4.886963	2.282002	2.169773
H	5.814608	2.323173	2.721032
O	2.771516	-0.125205	0.366958
C	1.058560	3.410737	-1.033831
C	2.170415	3.874267	-1.756689
C	-0.169401	4.043751	-1.256886
C	2.070820	4.936262	-2.652336
H	3.136908	3.403132	-1.608932
C	-0.288992	5.112811	-2.149786
H	-1.056107	3.713036	-0.728157
C	0.835098	5.554578	-2.839205
H	2.942996	5.285556	-3.195081
H	-1.248112	5.596724	-2.301636
Cl	0.699126	6.909213	-3.956592
Al	1.387934	-1.150370	0.419072
C	-2.927221	-0.628268	1.393920
C	-3.758407	-0.448655	0.099233
H	-4.265865	0.522784	0.092143
H	-3.139670	-0.529225	-0.796972
H	-4.523168	-1.232945	0.035902
C	-3.925041	-0.644947	2.577768
H	-4.558435	-1.533603	2.489666
H	-3.414143	-0.695835	3.546313
H	-4.596765	0.220088	2.582783
C	-2.246057	-2.013429	1.386888
H	-1.720071	-2.211947	0.457604
H	-1.541911	-2.121188	2.216737
H	-3.011213	-2.791696	1.490022
C	5.375068	-0.194245	1.778750
C	5.758328	-0.743706	0.385445
H	6.384092	-1.639103	0.493945
H	4.876930	-1.006614	-0.200417
H	6.329520	-0.000380	-0.181094
C	4.655777	-1.290322	2.596479
H	4.370350	-0.914183	3.586295
H	3.758057	-1.649373	2.093287
H	5.324300	-2.147983	2.744130
C	6.692918	0.123282	2.517743
H	6.521525	0.466545	3.544743
H	7.297829	-0.788579	2.575831
H	7.288831	0.878804	1.993717
O	1.166430	-2.200042	1.738660
C	1.256388	-2.188296	3.141830
H	1.734645	-1.278995	3.528331
H	0.254238	-2.261298	3.586164
H	1.842275	-3.050989	3.484593
O	4.493365	4.674398	2.527292
O	-1.757611	3.796519	3.338263
C	-2.882619	3.692193	4.195523
H	-2.800555	2.827962	4.867969
H	-2.892097	4.609165	4.787478
H	-3.820229	3.619371	3.628161
C	5.700321	4.771695	3.260495
H	5.780897	5.816133	3.569037
H	5.687825	4.132171	4.154102
H	6.572863	4.508956	2.646451
C	1.790404	-4.170078	-2.136892
C	1.845165	-2.754357	-2.195586
C	2.487945	-2.078555	-3.260205
C	3.001307	-2.826691	-4.318382
C	2.929879	-4.214538	-4.313424
C	2.352809	-4.863437	-3.223152
H	3.470031	-2.334308	-5.162175
H	2.327712	-5.941120	-3.220762
O	1.164382	-1.950669	-1.238177
C	2.652504	-0.552932	-3.325416
H	2.275724	-0.139473	-2.389428
C	1.790924	0.035328	-4.452661
C	0.460470	0.438819	-4.167833
C	2.294790	0.159531	-5.741921
C	-0.345640	1.012977	-5.174927
C	1.500199	0.685056	-6.762031
H	3.316798	-0.119071	-5.975461
C	0.207834	1.106618	-6.468747
H	-0.396419	1.536282	-7.257162
O	0.027208	0.301317	-2.880523
C	4.116671	-0.082298	-3.402921
C	4.365037	1.289079	-3.584117
C	5.221055	-0.924766	-3.240129
C	5.658938	1.801168	-3.618375
H	3.528652	1.969027	-3.713786
C	6.528523	-0.430400	-3.277407
H	5.077537	-1.987198	-3.081752
C	6.738144	0.930094	-3.469276
H	5.830660	2.862359	-3.765580
H	7.372314	-1.101546	-3.156352
Cl	8.381274	1.562962	-3.524975
Al	-0.349056	-0.980798	-1.797758
C	1.253582	-5.017511	-0.949170
C	2.288449	-4.956428	0.201801
H	3.269538	-5.308001	-0.137682
H	2.395812	-3.947859	0.605895
H	1.963725	-5.600493	1.028639
C	1.094276	-6.509397	-1.332255
H	0.665058	-7.044534	-0.479107
H	0.418803	-6.647226	-2.184560
H	2.048536	-6.996139	-1.560065
C	-0.130179	-4.552545	-0.443063
H	-0.068397	-3.638745	0.141768
H	-0.831213	-4.393601	-1.267479
H	-0.550826	-5.320158	0.217095
C	-1.783179	1.579102	-5.015102
C	-2.390742	1.498447	-3.598848
H	-3.379219	1.974869	-3.620178
H	-2.532973	0.467202	-3.265983
H	-1.778543	2.019512	-2.860388
C	-2.742639	0.817359	-5.963918
H	-2.446388	0.898592	-7.014462
H	-2.780321	-0.248532	-5.710791
H	-3.758791	1.221005	-5.874315
C	-1.771439	3.079928	-5.405063
H	-1.426437	3.244384	-6.430587
H	-2.783682	3.495564	-5.325974
H	-1.116898	3.649679	-4.737023
O	-1.681432	-1.997273	-2.096663
C	-2.352709	-2.501507	-3.226354
H	-2.139666	-3.572449	-3.347743
H	-3.436542	-2.382900	-3.097623
H	-2.062544	-1.990572	-4.154653
O	2.087943	0.755915	-7.999297
O	3.460098	-4.846149	-5.401260
C	3.410748	-6.262729	-5.454680
H	2.377271	-6.633330	-5.435415
H	3.875116	-6.541244	-6.402392
H	3.972898	-6.719812	-4.629254
C	1.338913	1.312480	-9.063533
H	1.988973	1.276312	-9.940193
H	0.427231	0.733392	-9.266861
H	1.060913	2.356570	-8.863303

110
dimer-A
C	-3.085874	-0.740226	8.066672
C	-4.081123	-1.615980	8.573238
C	-3.781999	-2.561378	9.577410
C	-2.472167	-2.653353	10.056353
C	-1.476730	-1.815415	9.569799
C	-1.793667	-0.872709	8.593874
H	-2.238942	-3.393595	10.818515
H	-1.003422	-0.225347	8.233554
O	-5.346187	-1.544402	8.071567
C	-4.851521	-3.465621	10.170583
H	-5.470605	-3.914673	9.380946
C	-5.737658	-2.813860	11.227593
C	-7.061589	-2.407585	10.959547
C	-5.214668	-2.627226	12.511188
C	-7.877408	-1.839005	11.974215
C	-5.984544	-2.057093	13.514767
H	-4.191543	-2.934982	12.714301
C	-7.297652	-1.676077	13.238810
H	-7.881725	-1.240846	14.040574
O	-7.583744	-2.600640	9.708744
Al	-6.888040	-2.294841	8.159811
C	-3.399932	0.329209	6.996886
C	-3.923806	-0.334579	5.701360
H	-3.174088	-1.018261	5.286500
H	-4.838041	-0.903070	5.877272
H	-4.133561	0.430691	4.943248
C	-2.151141	1.148610	6.608351
H	-2.429705	1.889441	5.850288
H	-1.731165	1.693903	7.460986
H	-1.363086	0.519886	6.178676
C	-4.444405	1.329396	7.548472
H	-5.365313	0.823659	7.843880
H	-4.049940	1.854385	8.426184
H	-4.688598	2.081453	6.787216
C	-9.343341	-1.424284	11.714085
C	-10.176193	-2.660594	11.298322
H	-11.217654	-2.369453	11.111123
H	-9.782248	-3.124793	10.392960
H	-10.175928	-3.410613	12.098067
C	-9.416743	-0.342224	10.609553
H	-8.824419	0.538055	10.887560
H	-9.050431	-0.721660	9.654357
H	-10.455379	-0.018123	10.467792
C	-10.007650	-0.827113	12.972487
H	-9.498775	0.080178	13.317755
H	-11.042976	-0.555396	12.737777
H	-10.036663	-1.542640	13.801775
O	-8.018154	-1.435195	6.983320
C	-8.168402	-0.024549	6.733870
H	-7.792435	0.533590	7.593090
H	-7.603699	0.253288	5.840579
H	-9.228777	0.200844	6.595992
C	-7.389590	-3.300581	2.028541
C	-8.205400	-2.732477	3.043484
C	-9.529348	-2.326126	2.775657
C	-10.052315	-2.512084	1.491951
C	-9.282429	-3.081683	0.488079
C	-7.969337	-3.462873	0.763859
H	-11.075441	-2.204236	1.288984
H	-7.385268	-3.897712	-0.038121
O	-7.683179	-2.539930	4.294337
C	-10.415592	-1.675109	3.833032
H	-9.796627	-1.226159	4.622819
C	-11.484727	-2.580017	4.425904
C	-11.185329	-3.525256	5.430155
C	-12.794471	-2.488801	3.946588
C	-12.180250	-4.401498	5.936520
C	-13.789567	-3.327304	4.432865
H	-13.027915	-1.748682	3.184374
C	-13.472378	-4.269776	5.408930
H	-14.262364	-4.917555	5.769068
O	-9.920383	-3.596086	5.932210
Al	-8.378528	-2.845743	5.843413
C	-5.923666	-3.715466	2.288460
C	-5.090762	-2.479353	2.704703
H	-5.090983	-1.729024	1.905252
H	-5.484680	-2.015480	3.610245
H	-4.049316	-2.770615	2.891800
C	-5.259420	-4.312149	1.029789
H	-4.224128	-4.584096	1.264379
H	-5.768416	-5.219218	0.684119
H	-5.230318	-3.596256	0.200821
C	-5.850255	-4.797976	3.392546
H	-6.216642	-4.418948	4.347876
H	-6.442503	-5.678183	3.114156
H	-4.811607	-5.122064	3.534230
C	-11.865939	-5.470622	7.006547
C	-11.342659	-4.806383	8.302087
H	-11.132737	-5.571435	9.060374
H	-10.428648	-4.237496	8.126296
H	-12.092792	-4.122983	8.716658
C	-10.820891	-6.470414	6.455341
H	-11.214953	-6.995776	5.577670
H	-9.900177	-5.964295	6.159981
H	-10.576451	-7.222200	7.216787
C	-13.114443	-6.290520	7.394949
H	-13.533985	-6.836158	6.542322
H	-12.835718	-7.031087	8.153211
H	-13.902873	-5.662067	7.824330
O	-7.248185	-3.705313	7.019774
C	-7.097929	-5.116020	7.268876
H	-7.472160	-5.673876	6.408712
H	-6.037724	-5.341131	7.408494
H	-7.664090	-5.394460	8.161050
H	-14.806381	-3.252115	4.057715
H	-5.573996	-1.912767	14.510280
H	-0.459850	-1.891201	9.944652
H	-4.343433	-4.317683	10.636658
H	-10.924038	-0.823044	3.367357
H	-9.692964	-3.225465	-0.507517

110
dimer-A-Br
C	-3.086363	-0.748634	8.070627
C	-4.080960	-1.623915	8.579162
C	-3.777199	-2.565979	9.584760
C	-2.468757	-2.662821	10.065532
C	-1.489436	-1.819923	9.564220
C	-1.791383	-0.875290	8.590317
H	-2.221611	-3.395444	10.827033
H	-0.996646	-0.234202	8.235013
O	-5.344787	-1.555119	8.080774
C	-4.842397	-3.470461	10.184967
H	-5.459975	-3.926078	9.398869
C	-5.732380	-2.809068	11.232362
C	-7.057575	-2.411649	10.958602
C	-5.202483	-2.610190	12.510990
C	-7.874698	-1.838844	11.969912
C	-5.986557	-2.033376	13.494790
H	-4.181651	-2.906836	12.728380
C	-7.300863	-1.658057	13.233937
H	-7.876902	-1.220381	14.037346
O	-7.576912	-2.617654	9.711011
Al	-6.890067	-2.299362	8.159796
C	-3.396821	0.322012	7.000971
C	-3.919981	-0.343650	5.706142
H	-3.171156	-1.029243	5.293148
H	-4.836592	-0.909041	5.880433
H	-4.125971	0.421749	4.947578
C	-2.146228	1.139529	6.614808
H	-2.423687	1.881109	5.857513
H	-1.726654	1.684205	7.467872
H	-1.358778	0.510741	6.184365
C	-4.441139	1.321556	7.553884
H	-5.364134	0.817399	7.845837
H	-4.047840	1.844712	8.432960
H	-4.681770	2.074873	6.793226
C	-9.344351	-1.434299	11.714634
C	-10.168762	-2.680712	11.312509
H	-11.212439	-2.397342	11.127548
H	-9.775892	-3.149749	10.409060
H	-10.160791	-3.423731	12.118458
C	-9.426773	-0.362007	10.601359
H	-8.836737	0.523076	10.868235
H	-9.066196	-0.747909	9.646449
H	-10.467420	-0.043531	10.464301
C	-10.005589	-0.831189	12.971697
H	-9.501936	0.082754	13.306594
H	-11.043476	-0.568583	12.739363
H	-10.026839	-1.539888	13.806900
O	-8.017685	-1.435170	6.987387
C	-8.181284	-0.022592	6.748816
H	-7.805782	0.532090	7.610295
H	-7.623061	0.265453	5.854862
H	-9.244235	0.194247	6.618318
C	-7.391837	-3.301684	2.033069
C	-8.208917	-2.728928	3.044442
C	-9.534071	-2.331347	2.770718
C	-10.063961	-2.529986	1.492050
C	-9.279926	-3.106735	0.508180
C	-7.965666	-3.482234	0.769008
H	-11.084759	-2.233211	1.274682
H	-7.389659	-3.919859	-0.034452
O	-7.689563	-2.523137	4.292056
C	-10.424026	-1.670052	3.818200
H	-9.806437	-1.214534	4.604346
C	-11.489236	-2.574585	4.418311
C	-11.185524	-3.516671	5.423905
C	-12.797645	-2.477771	3.937441
C	-12.180136	-4.391995	5.932338
C	-13.776979	-3.320716	4.438649
H	-13.044757	-1.745133	3.175943
C	-13.475077	-4.265368	5.412548
H	-14.269821	-4.906494	5.767769
O	-9.921738	-3.585436	5.922403
Al	-8.376410	-2.841300	5.843290
C	-5.922241	-3.706440	2.288339
C	-5.097673	-2.460168	2.690581
H	-5.105535	-1.717081	1.884694
H	-5.490497	-1.991153	3.594061
H	-4.054036	-2.743690	2.875535
C	-5.261054	-4.309540	1.031244
H	-4.223207	-4.572301	1.263580
H	-5.764821	-5.223390	0.696266
H	-5.239693	-3.600778	0.196096
C	-5.839991	-4.778829	3.401533
H	-6.200565	-4.392957	4.356458
H	-6.430123	-5.663819	3.134563
H	-4.799389	-5.097441	3.538611
C	-11.869727	-5.462659	7.001990
C	-11.346710	-4.797009	8.296883
H	-11.140736	-5.562421	9.055438
H	-10.430120	-4.231556	8.122682
H	-12.095609	-4.111475	8.709838
C	-10.825319	-6.462142	6.449139
H	-11.218517	-6.985286	5.570010
H	-9.902317	-5.957940	6.157286
H	-10.584725	-7.215475	7.209794
C	-13.120320	-6.280241	7.388021
H	-13.539802	-6.824904	6.534905
H	-12.842891	-7.021836	8.145313
H	-13.907830	-5.651500	7.818423
O	-7.248759	-3.705487	7.015680
C	-7.085362	-5.118073	7.254361
H	-7.460381	-5.672740	6.392661
H	-6.022495	-5.334954	7.385464
H	-7.644100	-5.406094	8.148000
H	-4.333020	-4.316038	10.660126
H	-10.933390	-0.824411	3.343142
Br	-15.570928	-3.183110	3.782895
Br	-10.007035	-3.382685	-1.242208
Br	0.304562	-1.957567	10.219836
Br	-5.259444	-1.757099	15.245126

126
dimer-A-OMe
C	-3.146977	-0.710072	8.253305
C	-4.132445	-1.623577	8.693617
C	-3.820104	-2.610985	9.654395
C	-2.521919	-2.703111	10.149945
C	-1.532558	-1.818802	9.722392
C	-1.853326	-0.833176	8.789161
H	-2.259732	-3.464906	10.878396
H	-1.084809	-0.146355	8.465820
O	-5.396075	-1.553655	8.178461
C	-4.873132	-3.570041	10.187246
H	-5.468628	-3.994367	9.367186
C	-5.793602	-2.986947	11.254778
C	-7.126687	-2.612397	10.978286
C	-5.289044	-2.839348	12.545180
C	-7.963059	-2.115143	12.006215
C	-6.089012	-2.333377	13.566289
H	-4.263310	-3.114527	12.772426
C	-7.412153	-1.982341	13.291044
H	-8.030378	-1.600081	14.090013
O	-7.625901	-2.774598	9.709759
Al	-6.917362	-2.345989	8.196169
C	-3.460269	0.406043	7.230815
C	-3.947487	-0.205998	5.896154
H	-3.174276	-0.850103	5.461452
H	-4.849307	-0.804338	6.031009
H	-4.165528	0.589647	5.172365
C	-2.223644	1.269324	6.902870
H	-2.506169	2.039144	6.175919
H	-1.829322	1.783129	7.786943
H	-1.415805	0.678533	6.455987
C	-4.535800	1.356581	7.809978
H	-5.450689	0.817375	8.060827
H	-4.169703	1.845060	8.720529
H	-4.781199	2.140498	7.081902
C	-9.440686	-1.738178	11.750807
C	-10.224886	-2.985231	11.276572
H	-11.274582	-2.724036	11.090870
H	-9.805990	-3.396961	10.357149
H	-10.204136	-3.767228	12.044879
C	-9.539905	-0.616350	10.689131
H	-8.984701	0.273303	11.010624
H	-9.146404	-0.944348	9.726022
H	-10.587966	-0.325619	10.544451
C	-10.140786	-1.215403	13.022845
H	-9.668564	-0.305882	13.412264
H	-11.181514	-0.968723	12.784482
H	-10.157976	-1.965110	13.821943
O	-8.052496	-1.446946	7.053513
C	-8.227931	-0.029141	6.875795
H	-7.863809	0.491607	7.763252
H	-7.667096	0.304185	5.999114
H	-9.292002	0.184142	6.746020
C	-7.316493	-3.028792	2.018122
C	-8.152623	-2.531334	3.046142
C	-9.485817	-2.156977	2.769889
C	-9.990710	-2.305053	1.479681
C	-9.190972	-2.811276	0.458495
C	-7.867729	-3.162057	0.733466
H	-11.016526	-2.030029	1.252616
H	-7.249618	-3.544441	-0.065533
O	-7.653064	-2.368757	4.314515
C	-10.406054	-1.573527	3.837431
H	-9.810368	-1.149186	4.657353
C	-11.459184	-2.532291	4.370586
C	-11.146612	-3.520094	5.330848
C	-12.757654	-2.439494	3.875880
C	-12.132125	-4.433414	5.771474
C	-13.747070	-3.323554	4.303797
H	-13.019971	-1.677380	3.147812
C	-13.426058	-4.309627	5.236500
H	-14.194630	-4.996266	5.560096
O	-9.882629	-3.590703	5.845021
Al	-8.361656	-2.797777	5.828019
C	-5.838749	-3.405528	2.273231
C	-5.054549	-2.158285	2.746981
H	-5.075597	-1.376456	1.978512
H	-5.473226	-1.746407	3.666435
H	-4.004773	-2.419335	2.932434
C	-5.138915	-3.928529	1.001141
H	-4.098093	-4.175010	1.239296
H	-5.611122	-4.838208	0.612079
H	-5.122023	-3.179019	0.201849
C	-5.739145	-4.527101	3.335141
H	-6.132541	-4.198969	4.298249
H	-6.294242	-5.416928	3.013939
H	-4.691006	-4.817607	3.479712
C	-11.818522	-5.550025	6.793317
C	-11.330208	-4.938661	8.127890
H	-11.111934	-5.734659	8.851223
H	-10.428278	-4.340568	7.992662
H	-12.102914	-4.294478	8.563368
C	-10.743679	-6.500692	6.213086
H	-11.110528	-6.988696	5.302583
H	-9.828760	-5.961711	5.961841
H	-10.498087	-7.284976	6.940701
C	-13.055221	-6.413016	7.121754
H	-13.450328	-6.926307	6.237734
H	-12.772481	-7.183239	7.848194
H	-13.862543	-5.822121	7.569435
O	-7.226659	-3.696834	6.970775
C	-7.051166	-5.114635	7.148470
H	-7.415565	-5.635407	6.261141
H	-5.987056	-5.327909	7.277941
H	-7.611752	-5.447935	8.025321
H	-4.351262	-4.428557	10.624175
H	-10.927800	-0.714967	3.400442
O	-9.786124	-2.918143	-0.773383
O	-14.991346	-3.141522	3.754693
O	-0.288574	-2.000183	10.272393
O	-5.494280	-2.226966	14.798429
C	-16.031159	-4.015881	4.151111
H	-16.230713	-3.949726	5.229767
H	-16.919362	-3.695656	3.602317
H	-15.806103	-5.060303	3.894017
C	-9.016916	-3.426724	-1.846724
H	-8.673301	-4.452347	-1.652602
H	-9.678111	-3.429379	-2.715924
H	-8.144350	-2.793510	-2.060169
C	0.751268	-1.125799	9.876118
H	1.639259	-1.445581	10.425520
H	0.951413	-1.192403	8.797593
H	0.525874	-0.081303	10.132612
C	-6.263782	-1.718475	15.871629
H	-5.602758	-1.715757	16.740954
H	-6.607530	-0.692915	15.677426
H	-7.136299	-2.351830	16.084891

220
tetramer
C	-3.323924	-0.637409	7.537822
C	-4.345391	-1.608674	7.715781
C	-4.033878	-2.919578	8.138986
C	-2.695297	-3.296309	8.273028
C	-1.674849	-2.384517	8.031008
C	-1.999496	-1.072630	7.691128
H	-2.459531	-4.314377	8.575277
H	-1.189350	-0.368384	7.545591
O	-5.642554	-1.273514	7.481910
C	-5.127292	-3.903581	8.524814
H	-5.910663	-3.959835	7.756463
C	-5.735241	-3.638448	9.898414
C	-6.985245	-3.004979	10.075072
C	-4.998404	-4.030629	11.020558
C	-7.496056	-2.760761	11.380581
C	-5.478341	-3.803514	12.301401
H	-4.035277	-4.514439	10.875207
C	-6.711415	-3.174013	12.464472
H	-7.066690	-3.003685	13.473248
O	-7.729613	-2.654182	8.980338
Al	-7.214566	-2.005052	7.454110
C	-3.638484	0.852829	7.272784
C	-4.413754	1.046272	5.949296
H	-3.810843	0.718136	5.094914
H	-5.345071	0.479413	5.942704
H	-4.646467	2.109482	5.804332
C	-2.359826	1.710661	7.168260
H	-2.642481	2.755271	6.994794
H	-1.764301	1.680390	8.087287
H	-1.721389	1.400346	6.333076
C	-4.463377	1.410286	8.459033
H	-5.387518	0.847603	8.606472
H	-3.885794	1.354750	9.388852
H	-4.720344	2.463033	8.283782
C	-8.858948	-2.074754	11.619529
C	-9.991133	-2.934911	11.013757
H	-10.964243	-2.457207	11.186352
H	-9.856840	-3.069458	9.940070
H	-10.014939	-3.925195	11.484317
C	-8.869715	-0.662177	10.989049
H	-8.078208	-0.037920	11.420273
H	-8.718671	-0.712229	9.909982
H	-9.831309	-0.168725	11.179401
C	-9.171703	-1.897540	13.120716
H	-8.426969	-1.273902	13.628319
H	-10.143743	-1.402696	13.227879
H	-9.233395	-2.856916	13.646539
O	-8.309627	-0.751817	6.685256
C	-8.360356	0.607734	7.156483
H	-7.342773	0.966045	7.322346
H	-8.852338	1.235030	6.419245
H	-8.918972	0.646936	8.095939
C	-6.818037	-3.800200	3.125014
C	-8.062154	-3.118463	3.115226
C	-9.272106	-3.740537	2.741027
C	-9.254887	-5.089774	2.381919
C	-8.060205	-5.796240	2.378865
C	-6.881726	-5.152666	2.737099
H	-10.187317	-5.571814	2.102269
H	-5.961624	-5.725361	2.711876
O	-8.199755	-1.728823	3.476553
C	-10.600468	-2.995014	2.666892
H	-10.463546	-1.928436	2.839198
C	-11.677647	-3.523949	3.586015
C	-11.561094	-3.380200	4.989492
C	-12.798695	-4.138630	3.025863
C	-12.575008	-3.910777	5.842993
C	-13.813728	-4.624205	3.837913
H	-12.869906	-4.220575	1.943745
C	-13.682669	-4.508438	5.218233
H	-14.479509	-4.908832	5.831260
O	-10.455990	-2.766036	5.492119
Al	-9.087493	-1.688375	5.228408
C	-5.386069	-3.280173	3.461181
C	-5.290832	-1.818122	3.924903
H	-5.583820	-1.121096	3.140338
H	-5.883116	-1.629886	4.819598
H	-4.247868	-1.603905	4.181333
C	-4.486957	-3.422002	2.204889
H	-3.469148	-3.098305	2.452458
H	-4.425861	-4.455372	1.848935
H	-4.839235	-2.798636	1.379616
C	-4.761945	-4.144158	4.586220
H	-5.291297	-4.001659	5.530133
H	-4.755400	-5.213225	4.353171
H	-3.723887	-3.835133	4.748366
C	-12.492587	-3.927046	7.389407
C	-12.335138	-2.507310	7.974674
H	-12.396742	-2.541750	9.068011
H	-11.368428	-2.081256	7.709607
H	-13.127533	-1.840638	7.613755
C	-11.292033	-4.796006	7.827047
H	-11.369234	-5.806863	7.409481
H	-10.352963	-4.353985	7.495152
H	-11.259290	-4.881809	8.919509
C	-13.755213	-4.536541	8.038518
H	-13.910187	-5.581605	7.749225
H	-13.637903	-4.515070	9.127464
H	-14.662231	-3.972027	7.793503
O	-7.852100	-2.977852	6.051356
C	-8.058741	-4.406696	6.114011
H	-8.938518	-4.665820	5.529381
H	-7.186920	-4.918096	5.705912
H	-8.213072	-4.707530	7.153145
C	-14.003999	2.064794	2.454179
C	-12.591986	2.254403	2.463852
C	-12.006100	3.336114	1.772974
C	-12.808167	4.172643	0.991238
C	-14.177111	3.962897	0.906355
C	-14.753780	2.933792	1.648533
H	-12.345315	4.991282	0.445104
H	-15.828420	2.811960	1.595892
O	-11.788532	1.372893	3.126996
C	-10.524071	3.658241	1.896905
H	-9.916984	2.744694	1.935974
C	-10.207970	4.616544	3.041697
C	-9.918736	4.191044	4.360214
C	-10.265853	5.985332	2.758170
C	-9.710040	5.149380	5.394388
C	-10.067000	6.932282	3.750669
H	-10.477935	6.300900	1.739527
C	-9.799288	6.503916	5.048117
H	-9.649865	7.257237	5.811251
O	-9.813751	2.855346	4.645110
Al	-10.186781	1.379740	3.784922
C	-14.727835	1.044429	3.366479
C	-14.207348	-0.399816	3.190910
H	-14.427498	-0.770195	2.184392
H	-13.132191	-0.473487	3.344832
H	-14.707544	-1.066153	3.904440
C	-16.248289	0.993449	3.099389
H	-16.700953	0.245811	3.760617
H	-16.743799	1.949128	3.302358
H	-16.472749	0.699475	2.067638
C	-14.543484	1.509407	4.831991
H	-13.488164	1.607971	5.090021
H	-15.016578	2.485543	4.989179
H	-15.003514	0.792905	5.524863
C	-9.361145	4.752351	6.846049
C	-10.437990	3.811631	7.435743
H	-10.174265	3.531651	8.463706
H	-11.410788	4.316178	7.466038
H	-10.549846	2.902903	6.845424
C	-9.283184	5.970990	7.791569
H	-8.494645	6.674119	7.502233
H	-10.232298	6.516591	7.839432
H	-9.051998	5.622842	8.804830
C	-7.966025	4.083696	6.864174
H	-7.195691	4.803933	6.564779
H	-7.718439	3.729532	7.873537
H	-7.917456	3.238608	6.176888
O	-10.159660	-0.084983	4.881128
C	-11.273593	0.002537	5.822769
H	-11.623100	1.035287	5.872997
H	-12.083620	-0.645947	5.495160
H	-10.934519	-0.293558	6.813922
C	-10.564406	-1.277973	-1.341155
C	-9.452317	-1.551825	-0.496725
C	-8.485709	-2.501463	-0.895246
C	-8.691188	-3.264499	-2.048328
C	-9.812710	-3.069722	-2.840108
C	-10.712748	-2.067618	-2.490832
H	-7.950159	-4.012319	-2.321232
H	-11.560318	-1.893424	-3.141214
O	-9.314798	-0.898544	0.704185
C	-7.168610	-2.658649	-0.165762
H	-7.304803	-2.628030	0.915254
C	-6.124157	-1.646628	-0.604500
C	-5.888999	-0.450013	0.105994
C	-5.397727	-1.915702	-1.769053
C	-4.935168	0.494645	-0.374756
C	-4.454878	-1.018187	-2.243999
H	-5.586658	-2.844032	-2.302601
C	-4.242848	0.169854	-1.548570
H	-3.509600	0.863852	-1.940208
O	-6.555723	-0.216891	1.283855
Al	-8.137135	-0.573202	1.932828
C	-11.566075	-0.141718	-1.063701
C	-12.360292	-0.442436	0.221604
H	-12.895557	-1.395312	0.124067
H	-11.711912	-0.502427	1.095574
H	-13.099686	0.343369	0.403122
C	-12.597807	0.031167	-2.200325
H	-13.252346	0.875047	-1.956122
H	-12.121966	0.248656	-3.163357
H	-13.235986	-0.851609	-2.321816
C	-10.808139	1.201878	-0.948247
H	-10.068954	1.179193	-0.145826
H	-10.284010	1.426381	-1.885137
H	-11.512022	2.016196	-0.745611
C	-4.664685	1.843491	0.324826
C	-4.098037	1.602513	1.745185
H	-3.994398	2.551906	2.285999
H	-4.719451	0.929869	2.336228
H	-3.102707	1.147583	1.678093
C	-5.966870	2.681734	0.347122
H	-6.239427	2.974308	-0.673326
H	-6.808791	2.129516	0.763467
H	-5.826176	3.599534	0.932330
C	-3.615075	2.701365	-0.415798
H	-3.928518	2.951224	-1.435292
H	-3.480742	3.644648	0.126248
H	-2.636990	2.210156	-0.464664
O	-8.611593	0.936945	2.891289
C	-7.479675	1.747166	3.376218
H	-7.670185	2.793636	3.142572
H	-7.377299	1.620061	4.454359
H	-6.582341	1.407893	2.872191
H	-14.798373	4.603935	0.287251
H	-14.694384	-5.093653	3.408970
H	-4.903224	-4.110768	13.170406
H	-0.634254	-2.681451	8.127045
H	-4.690762	-4.908762	8.530809
H	-6.782385	-3.664292	-0.361989
H	-10.202462	4.136973	0.965968
H	-10.958863	-3.066551	1.635272
H	-10.117047	7.993367	3.523455
H	-9.976169	-3.668817	-3.731636
H	-3.890259	-1.231647	-3.147264
H	-8.040069	-6.843840	2.091691

220
tetramer-Br
C	-3.338585	-0.584946	7.495020
C	-4.341815	-1.570022	7.696623
C	-3.999462	-2.872937	8.119140
C	-2.655219	-3.236062	8.229660
C	-1.669598	-2.299219	7.958695
C	-2.003439	-0.992859	7.620797
H	-2.385562	-4.243489	8.530175
H	-1.201367	-0.286385	7.458237
O	-5.647074	-1.257039	7.488872
C	-5.067168	-3.872654	8.532979
H	-5.857747	-3.957402	7.775470
C	-5.670040	-3.589896	9.904895
C	-6.942890	-3.003524	10.077146
C	-4.902187	-3.929255	11.023263
C	-7.458604	-2.768786	11.382093
C	-5.396993	-3.691362	12.292709
H	-3.920975	-4.373840	10.892468
C	-6.653509	-3.122563	12.470837
H	-7.001312	-2.959445	13.481112
O	-7.702305	-2.694088	8.981717
Al	-7.211579	-2.003762	7.464532
C	-3.674464	0.900705	7.231822
C	-4.480107	1.077151	5.924414
H	-3.892792	0.750501	5.058784
H	-5.406507	0.502067	5.941309
H	-4.725652	2.137276	5.779858
C	-2.408003	1.772016	7.096978
H	-2.706625	2.812274	6.925807
H	-1.792897	1.753711	8.003155
H	-1.783899	1.466681	6.249339
C	-4.480199	1.450000	8.434851
H	-5.395861	0.878880	8.602793
H	-3.882911	1.402300	9.352286
H	-4.750435	2.499665	8.263095
C	-8.860623	-2.169480	11.625524
C	-9.932068	-3.122846	11.048118
H	-10.934721	-2.712230	11.222080
H	-9.799336	-3.269744	9.975323
H	-9.880618	-4.101502	11.539611
C	-8.976580	-0.773617	10.968774
H	-8.228369	-0.086392	11.381078
H	-8.834237	-0.832253	9.888878
H	-9.968860	-0.347925	11.162584
C	-9.168107	-1.986391	13.126936
H	-8.460742	-1.306386	13.615082
H	-10.168865	-1.554097	13.236887
H	-9.162926	-2.937924	13.669872
O	-8.323067	-0.756899	6.710943
C	-8.393493	0.598400	7.195083
H	-7.382339	0.960100	7.389526
H	-8.869353	1.230592	6.451418
H	-8.975931	0.624075	8.120220
C	-6.834879	-3.816184	3.140858
C	-8.073210	-3.123957	3.126014
C	-9.285599	-3.742834	2.752232
C	-9.284869	-5.093450	2.400637
C	-8.089575	-5.794674	2.409824
C	-6.901837	-5.170397	2.762780
H	-10.212567	-5.579762	2.119008
H	-5.993197	-5.757683	2.739194
O	-8.202312	-1.735234	3.483800
C	-10.608248	-2.988905	2.663151
H	-10.459742	-1.921863	2.820835
C	-11.696876	-3.486449	3.587042
C	-11.569774	-3.351715	4.990182
C	-12.841278	-4.049344	3.020532
C	-12.600101	-3.848325	5.844185
C	-13.861939	-4.487094	3.847158
H	-12.931639	-4.128975	1.942185
C	-13.736711	-4.394269	5.226290
H	-14.551174	-4.767200	5.829780
O	-10.440949	-2.784260	5.488309
Al	-9.083097	-1.689935	5.242268
C	-5.395873	-3.308827	3.471232
C	-5.289180	-1.844936	3.926840
H	-5.578685	-1.149711	3.139405
H	-5.877373	-1.647205	4.822315
H	-4.243668	-1.637430	4.177996
C	-4.502136	-3.465531	2.212902
H	-3.480886	-3.151279	2.456883
H	-4.451401	-4.500534	1.860746
H	-4.849392	-2.841310	1.386312
C	-4.775921	-4.173449	4.597873
H	-5.297871	-4.019256	5.544119
H	-4.781126	-5.243831	4.372060
H	-3.733567	-3.874826	4.750265
C	-12.510077	-3.902899	7.389822
C	-12.193053	-2.525204	8.009442
H	-12.250550	-2.587600	9.101180
H	-11.188316	-2.193136	7.749170
H	-12.915123	-1.768550	7.680354
C	-11.409721	-4.913561	7.786299
H	-11.627887	-5.906578	7.376957
H	-10.434774	-4.595456	7.416459
H	-11.347408	-5.002445	8.877351
C	-13.828218	-4.382358	8.038172
H	-14.089523	-5.406233	7.751013
H	-13.709647	-4.374520	9.126884
H	-14.672182	-3.727455	7.793106
O	-7.842970	-2.974928	6.058673
C	-8.061883	-4.402745	6.142821
H	-8.922814	-4.667247	5.533532
H	-7.179449	-4.927394	5.776215
H	-8.253481	-4.680118	7.181980
C	-13.994790	2.057991	2.452734
C	-12.582759	2.247232	2.465264
C	-11.999441	3.333634	1.780001
C	-12.795167	4.179084	1.001638
C	-14.158992	3.955231	0.927165
C	-14.749543	2.928115	1.654515
H	-12.345979	5.003061	0.457168
H	-15.822506	2.814777	1.593882
O	-11.779347	1.363742	3.122872
C	-10.517749	3.658413	1.900861
H	-9.911084	2.745113	1.939819
C	-10.203034	4.612514	3.049375
C	-9.919020	4.183273	4.367583
C	-10.257000	5.979779	2.758761
C	-9.712394	5.141281	5.402160
C	-10.054892	6.909671	3.762251
H	-10.463602	6.308751	1.745870
C	-9.793591	6.496989	5.062471
H	-9.645492	7.255845	5.817249
O	-9.817096	2.849016	4.651005
Al	-10.183559	1.370229	3.794383
C	-14.726245	1.032679	3.353511
C	-14.206547	-0.410167	3.165642
H	-14.421191	-0.770375	2.154455
H	-13.132594	-0.488509	3.327397
H	-14.715138	-1.081777	3.867655
C	-16.245462	0.987914	3.079235
H	-16.701825	0.235600	3.731885
H	-16.739965	1.942417	3.289373
H	-16.466891	0.702198	2.044736
C	-14.544837	1.487237	4.822608
H	-13.490292	1.580878	5.086301
H	-15.016749	2.462714	4.985916
H	-15.009954	0.766360	5.506956
C	-9.372111	4.749451	6.857345
C	-10.455656	3.812891	7.441094
H	-10.198751	3.535879	8.471274
H	-11.427184	4.319819	7.464428
H	-10.566020	2.902204	6.853190
C	-9.296989	5.971404	7.798584
H	-8.504569	6.671337	7.512600
H	-10.244996	6.519152	7.839770
H	-9.072796	5.625684	8.813927
C	-7.978363	4.078228	6.882288
H	-7.205411	4.795823	6.583927
H	-7.736758	3.728662	7.894421
H	-7.927923	3.229513	6.199339
O	-10.159612	-0.094874	4.888629
C	-11.281972	-0.014827	5.823529
H	-11.616737	1.021444	5.897019
H	-12.098000	-0.642500	5.470753
H	-10.956948	-0.342621	6.808702
C	-10.542927	-1.268284	-1.342520
C	-9.438604	-1.550306	-0.490925
C	-8.475797	-2.503912	-0.888104
C	-8.671199	-3.266552	-2.042867
C	-9.790769	-3.051080	-2.826082
C	-10.694369	-2.050716	-2.495781
H	-7.941722	-4.018766	-2.324141
H	-11.532094	-1.879187	-3.156092
O	-9.305439	-0.903856	0.712658
C	-7.161683	-2.672271	-0.155537
H	-7.301770	-2.639877	0.924820
C	-6.112823	-1.662181	-0.588414
C	-5.879351	-0.465047	0.121169
C	-5.384528	-1.944298	-1.748429
C	-4.921802	0.475434	-0.359334
C	-4.442369	-1.041770	-2.205316
H	-5.562514	-2.868937	-2.287118
C	-4.220820	0.150521	-1.526935
H	-3.483372	0.833180	-1.924737
O	-6.548779	-0.228656	1.295018
Al	-8.131379	-0.574680	1.943443
C	-11.543231	-0.128076	-1.075457
C	-12.350245	-0.430324	0.201458
H	-12.888042	-1.380675	0.096541
H	-11.711523	-0.492017	1.082672
H	-13.090010	0.356812	0.374871
C	-12.561272	0.050155	-2.223262
H	-13.214021	0.897149	-1.986569
H	-12.074182	0.266495	-3.180630
H	-13.203195	-0.828621	-2.351707
C	-10.778122	1.210408	-0.949360
H	-10.049356	1.184397	-0.137278
H	-10.242139	1.434131	-1.879317
H	-11.481451	2.027390	-0.756429
C	-4.647590	1.828013	0.331840
C	-4.085834	1.590605	1.754633
H	-3.978675	2.542953	2.288922
H	-4.712645	0.925252	2.348614
H	-3.092767	1.130505	1.692941
C	-5.948475	2.668314	0.345583
H	-6.219647	2.953695	-0.677028
H	-6.792257	2.122241	0.766849
H	-5.804515	3.590190	0.922978
C	-3.593533	2.677145	-0.412127
H	-3.903881	2.922659	-1.433470
H	-3.457567	3.622881	0.124538
H	-2.616783	2.183081	-0.455121
O	-8.606548	0.932635	2.902556
C	-7.475833	1.749414	3.382839
H	-7.665950	2.793052	3.136698
H	-7.377922	1.633533	4.462502
H	-6.576332	1.405748	2.885460
H	-4.610919	-4.868254	8.556201
H	-6.779569	-3.678782	-0.352951
H	-10.197461	4.139231	0.971056
H	-10.963140	-3.072264	1.631514
Br	0.174687	-2.799456	8.078938
Br	-4.349852	-4.158233	13.826137
Br	-10.079787	-4.111584	-4.392642
Br	-3.432968	-1.431504	-3.783279
Br	-10.127220	8.778917	3.361095
Br	-15.250997	5.084753	-0.166379
Br	-15.453217	-5.231341	3.089507
Br	-8.068172	-7.638555	1.917885

252
tetramer-OMe
C	-3.324056	-0.556814	7.631222
C	-4.332466	-1.550935	7.774172
C	-3.991750	-2.852640	8.182832
C	-2.646739	-3.210672	8.350211
C	-1.645472	-2.266939	8.146088
C	-1.998075	-0.955883	7.811300
H	-2.409078	-4.226660	8.646340
H	-1.184860	-0.249739	7.703339
O	-5.635186	-1.237329	7.522020
C	-5.063435	-3.875642	8.526883
H	-5.835036	-3.926648	7.747261
C	-5.697675	-3.659526	9.897184
C	-6.966761	-3.059484	10.067060
C	-4.965630	-4.064864	11.011526
C	-7.491591	-2.868260	11.370038
C	-5.466083	-3.884151	12.297021
H	-3.987742	-4.522123	10.892333
C	-6.717135	-3.289123	12.463067
H	-7.102441	-3.149583	13.462297
O	-7.707033	-2.700062	8.969005
Al	-7.192000	-1.994574	7.468162
C	-3.660333	0.930091	7.376117
C	-4.416188	1.119843	6.041002
H	-3.790855	0.813348	5.194730
H	-5.334711	0.533248	6.012707
H	-4.668846	2.179304	5.902388
C	-2.396864	1.812853	7.303483
H	-2.695777	2.853328	7.131942
H	-1.819165	1.785953	8.233774
H	-1.736760	1.519981	6.479115
C	-4.518186	1.455589	8.553341
H	-5.432561	0.871286	8.674837
H	-3.956875	1.399940	9.493112
H	-4.793401	2.505001	8.385871
C	-8.876864	-2.229210	11.614144
C	-9.974036	-3.108274	10.971830
H	-10.963294	-2.663738	11.141362
H	-9.820024	-3.212994	9.897507
H	-9.974407	-4.109616	11.419140
C	-8.922922	-0.801505	11.020193
H	-8.158142	-0.164437	11.480072
H	-8.753600	-0.818650	9.942897
H	-9.902560	-0.344016	11.208245
C	-9.215262	-2.100483	13.114858
H	-8.496870	-1.468159	13.649330
H	-10.202739	-1.637071	13.220847
H	-9.257631	-3.074823	13.614923
O	-8.307963	-0.750898	6.715420
C	-8.387273	0.598394	7.208936
H	-7.378273	0.969345	7.398441
H	-8.875860	1.232135	6.474717
H	-8.962019	0.612976	8.139667
C	-6.730977	-3.711923	3.107042
C	-7.978170	-3.044632	3.098255
C	-9.172791	-3.688374	2.698983
C	-9.134721	-5.024053	2.319598
C	-7.925356	-5.719232	2.315011
C	-6.757868	-5.060903	2.695971
H	-10.042304	-5.536300	2.016606
H	-5.822593	-5.602676	2.672645
O	-8.145732	-1.664315	3.485458
C	-10.512955	-2.964141	2.618957
H	-10.394410	-1.899083	2.811787
C	-11.593056	-3.520528	3.518220
C	-11.491530	-3.396645	4.925979
C	-12.692322	-4.136519	2.929394
C	-12.511857	-3.951279	5.746662
C	-13.718014	-4.649374	3.719417
H	-12.769040	-4.214309	1.848890
C	-13.611434	-4.555015	5.104606
H	-14.401683	-4.970635	5.710791
O	-10.391261	-2.785333	5.452828
Al	-9.045517	-1.675046	5.224174
C	-5.308717	-3.176801	3.465165
C	-5.242825	-1.722717	3.958862
H	-5.542173	-1.015991	3.185603
H	-5.845569	-1.563578	4.852135
H	-4.205794	-1.495651	4.228516
C	-4.397620	-3.277209	2.213608
H	-3.388998	-2.935893	2.474661
H	-4.311287	-4.302387	1.839493
H	-4.757604	-2.647459	1.396799
C	-4.676560	-4.050003	4.578723
H	-5.213281	-3.932525	5.521825
H	-4.650237	-5.114930	4.328156
H	-3.644754	-3.725941	4.751609
C	-12.452284	-4.004461	7.294374
C	-12.264093	-2.604446	7.916035
H	-12.335382	-2.665282	9.007604
H	-11.285494	-2.196211	7.667841
H	-13.037432	-1.909868	7.566747
C	-11.278549	-4.915274	7.720362
H	-11.385477	-5.916660	7.287091
H	-10.326833	-4.496932	7.393655
H	-11.248548	-5.017920	8.811761
C	-13.736683	-4.595060	7.918395
H	-13.907661	-5.634603	7.618102
H	-13.636026	-4.586916	9.009181
H	-14.628130	-4.009447	7.665026
O	-7.791674	-2.952426	6.039471
C	-7.980019	-4.383511	6.077838
H	-8.838664	-4.647049	5.464392
H	-7.089611	-4.878370	5.688859
H	-8.159286	-4.700079	7.108414
C	-13.984868	2.075376	2.468261
C	-12.579633	2.274080	2.498599
C	-12.007376	3.382633	1.836675
C	-12.806755	4.230334	1.073136
C	-14.177505	4.008666	0.971060
C	-14.750560	2.953599	1.681386
H	-12.374623	5.076920	0.547989
H	-15.819715	2.810900	1.630160
O	-11.767460	1.384750	3.146861
C	-10.531338	3.725096	1.978653
H	-9.912803	2.819482	2.007139
C	-10.242957	4.661325	3.149033
C	-9.960034	4.207567	4.461286
C	-10.321628	6.028342	2.888351
C	-9.780733	5.151130	5.507104
C	-10.149052	6.964015	3.903221
H	-10.530777	6.385130	1.884413
C	-9.886984	6.516939	5.196968
H	-9.755620	7.243621	5.984737
O	-9.834081	2.865005	4.720509
Al	-10.177421	1.403176	3.828384
C	-14.708974	1.026631	3.349240
C	-14.171405	-0.407584	3.144597
H	-14.390062	-0.762547	2.132216
H	-13.095086	-0.470047	3.294096
H	-14.661451	-1.092799	3.847441
C	-16.227131	0.964150	3.071373
H	-16.674547	0.194717	3.710820
H	-16.736074	1.908071	3.296319
H	-16.442063	0.692171	2.031490
C	-14.539364	1.460500	4.825919
H	-13.486611	1.559514	5.093010
H	-15.019542	2.430351	5.000221
H	-15.000265	0.726307	5.499585
C	-9.440945	4.735459	6.956624
C	-10.511268	3.767995	7.514270
H	-10.251839	3.463851	8.536535
H	-11.489835	4.261062	7.550267
H	-10.608374	2.874867	6.898332
C	-9.390071	5.934567	7.928303
H	-8.607277	6.653834	7.663330
H	-10.347482	6.465601	7.977619
H	-9.165198	5.568223	8.936526
C	-8.037060	4.085607	6.975238
H	-7.274035	4.821577	6.695784
H	-7.793291	3.716047	7.980038
H	-7.972403	3.254615	6.272545
O	-10.140821	-0.083603	4.894726
C	-11.267299	-0.036794	5.822502
H	-11.631062	0.989651	5.897197
H	-12.064270	-0.686608	5.465967
H	-10.937802	-0.357132	6.809229
C	-10.465022	-1.153606	-1.355557
C	-9.367379	-1.431184	-0.501504
C	-8.387713	-2.361800	-0.917405
C	-8.562235	-3.092950	-2.090027
C	-9.677526	-2.889641	-2.896097
C	-10.597004	-1.907838	-2.534688
H	-7.821445	-3.825312	-2.396867
H	-11.438482	-1.714221	-3.182604
O	-9.251526	-0.806878	0.720831
C	-7.077343	-2.531452	-0.177652
H	-7.226450	-2.525509	0.901829
C	-6.036273	-1.501254	-0.582379
C	-5.823829	-0.314534	0.154973
C	-5.299554	-1.749450	-1.738886
C	-4.877300	0.638789	-0.306991
C	-4.356453	-0.834523	-2.193900
H	-5.458951	-2.661037	-2.306766
C	-4.162253	0.347520	-1.480355
H	-3.438007	1.062922	-1.840841
O	-6.503194	-0.109120	1.334423
Al	-8.087537	-0.486423	1.960510
C	-11.488000	-0.038485	-1.064833
C	-12.290927	-0.381271	0.204497
H	-12.812366	-1.338521	0.079166
H	-11.649605	-0.453254	1.082566
H	-13.041799	0.390886	0.397757
C	-12.510782	0.150659	-2.206905
H	-13.179448	0.978534	-1.946703
H	-12.028971	0.402341	-3.158703
H	-13.136018	-0.737063	-2.358067
C	-10.748771	1.311228	-0.907566
H	-10.018998	1.276188	-0.097162
H	-10.216594	1.565430	-1.832291
H	-11.464994	2.111796	-0.693436
C	-4.624197	1.982533	0.410887
C	-4.068961	1.727225	1.833107
H	-3.978311	2.670108	2.387564
H	-4.691690	1.042048	2.407810
H	-3.069419	1.280911	1.769942
C	-5.935979	2.805470	0.432872
H	-6.204425	3.107159	-0.586057
H	-6.773719	2.237652	0.836114
H	-5.810421	3.717694	1.030201
C	-3.577576	2.863386	-0.306725
H	-3.884511	3.125497	-1.325286
H	-3.459901	3.800166	0.250165
H	-2.592701	2.385161	-0.352057
O	-8.588395	1.004701	2.938949
C	-7.471645	1.820703	3.444945
H	-7.677379	2.869488	3.235163
H	-7.369287	1.671542	4.520466
H	-6.567871	1.506239	2.936111
H	-4.604261	-4.870400	8.514238
H	-6.682580	-3.528692	-0.396163
H	-10.208883	4.228860	1.061859
H	-10.856443	-3.024185	1.582032
O	-10.250822	8.281029	3.534212
O	-14.871627	4.884199	0.174345
C	-16.270641	4.710864	0.051730
H	-16.613931	5.500230	-0.620414
H	-16.524453	3.733198	-0.381233
H	-16.781166	4.814970	1.019357
C	-10.093909	9.269548	4.534899
H	-10.853459	9.175813	5.323454
H	-9.096421	9.230272	4.994649
H	-10.217913	10.230301	4.030820
O	-3.679839	-1.179438	-3.336211
O	-9.767005	-3.675637	-4.017289
C	-2.718716	-0.272623	-3.842767
H	-3.170310	0.692410	-4.111578
H	-1.904811	-0.097532	-3.125350
H	-2.309434	-0.738735	-4.741597
C	-10.874528	-3.485375	-4.877600
H	-10.753687	-4.207083	-5.688414
H	-11.827279	-3.675849	-4.364133
H	-10.894386	-2.470651	-5.298926
O	-7.988390	-7.022344	1.920468
O	-14.767162	-5.226333	3.049843
C	-15.832077	-5.762674	3.811836
H	-16.323580	-4.993314	4.423570
H	-16.549492	-6.158589	3.089909
H	-15.494683	-6.577235	4.467967
C	-6.787533	-7.776309	1.865010
H	-6.314817	-7.858522	2.852856
H	-7.076465	-8.770902	1.521060
H	-6.069966	-7.342559	1.156183
O	-0.299577	-2.508564	8.265010
O	-4.665572	-4.321543	13.322972
C	-5.129791	-4.155375	14.649401
H	-4.347971	-4.560990	15.295171
H	-5.287622	-3.096398	14.896846
H	-6.064550	-4.705488	14.826841
C	0.106121	-3.806731	8.655554
H	1.197078	-3.782703	8.698307
H	-0.288235	-4.075524	9.645471
H	-0.209109	-4.568166	7.928117

164
I
C	0.156345	-0.467192	-0.359932
C	1.545584	-0.587114	-0.607825
C	2.342607	0.571258	-0.783142
C	1.741727	1.828346	-0.795722
C	0.364503	1.957559	-0.624510
C	-0.406773	0.819429	-0.389884
H	2.332125	2.726433	-0.942004
H	-1.468062	0.931228	-0.223168
O	2.113183	-1.825541	-0.668927
C	3.868658	0.440639	-0.827805
H	4.104895	-0.479227	-1.376644
C	4.395473	0.267629	0.602214
C	4.881675	-0.977266	1.069809
C	4.342340	1.356907	1.472131
C	5.382284	-1.098507	2.391465
C	4.809728	1.249058	2.778186
H	3.934314	2.307474	1.143831
C	5.333517	0.033044	3.220530
H	5.703702	-0.040025	4.232681
O	4.890960	-2.065199	0.236635
C	4.579681	1.524950	-1.654367
C	5.751311	2.164218	-1.232256
C	4.109280	1.817503	-2.944874
C	6.428342	3.067554	-2.056285
H	6.154434	1.955874	-0.248211
C	4.769239	2.713091	-3.782525
H	3.204460	1.339736	-3.305855
C	5.931333	3.334563	-3.327308
H	7.333578	3.555049	-1.709608
H	4.385634	2.925560	-4.774940
Cl	6.781281	4.466691	-4.379380
Al	3.594085	-2.705732	-0.732367
C	-0.724421	-1.684479	0.007408
C	-0.735616	-2.739077	-1.122584
H	-1.168697	-2.322734	-2.037953
H	0.267651	-3.095252	-1.355815
H	-1.348006	-3.599837	-0.822982
C	-2.195480	-1.292128	0.262334
H	-2.763774	-2.190834	0.528209
H	-2.299805	-0.582970	1.091492
H	-2.666430	-0.858936	-0.627435
C	-0.189709	-2.306104	1.320906
H	0.854347	-2.608423	1.224020
H	-0.258609	-1.585495	2.144214
H	-0.782672	-3.188857	1.593861
C	5.980057	-2.420950	2.927607
C	7.205044	-2.828640	2.075089
H	7.628395	-3.770699	2.447023
H	6.935239	-2.961602	1.026984
H	7.987210	-2.062373	2.134338
C	4.920309	-3.548231	2.901840
H	4.035581	-3.262843	3.484036
H	4.607764	-3.777966	1.882707
H	5.332677	-4.463845	3.344920
C	6.464247	-2.297254	4.388038
H	5.647042	-2.053763	5.076936
H	6.886749	-3.256652	4.707299
H	7.249434	-1.541114	4.501006
O	3.264159	-4.466778	-0.500496
C	2.284058	-5.103847	0.325646
H	2.315691	-4.676239	1.331748
H	1.286713	-4.970869	-0.100627
H	2.510520	-6.171411	0.387964
O	4.719517	2.384534	3.544487
O	-0.128552	3.237197	-0.682647
C	-1.524362	3.421977	-0.535438
H	-1.877934	3.093737	0.452014
H	-1.697759	4.495372	-0.637957
H	-2.089479	2.888641	-1.312238
C	5.160387	2.322081	4.887254
H	4.989185	3.315832	5.306631
H	4.592919	1.582717	5.469529
H	6.231013	2.082658	4.955702
C	5.790929	-2.087571	-3.823762
C	4.508515	-2.598292	-3.539697
C	3.418207	-2.421616	-4.429227
C	3.602999	-1.649190	-5.570439
C	4.833706	-1.045954	-5.830733
C	5.903019	-1.276680	-4.971954
H	2.782973	-1.470528	-6.256905
H	6.856381	-0.817188	-5.188854
O	4.253786	-3.323489	-2.355566
C	2.055071	-3.088990	-4.187103
H	1.982779	-3.308138	-3.120435
C	1.924629	-4.447355	-4.894009
C	1.906107	-5.641336	-4.128210
C	1.741809	-4.512152	-6.273491
C	1.485169	-6.857997	-4.723563
C	1.453572	-5.726243	-6.894480
H	1.782067	-3.615830	-6.884029
C	1.283960	-6.872481	-6.115511
H	0.980732	-7.793349	-6.593581
O	2.275055	-5.594514	-2.818480
C	0.862421	-2.152083	-4.471989
C	-0.360848	-2.621928	-4.969263
C	0.935268	-0.797396	-4.115411
C	-1.458603	-1.773730	-5.131640
H	-0.471920	-3.665937	-5.236441
C	-0.148877	0.065196	-4.263142
H	1.855660	-0.402478	-3.701919
C	-1.342119	-0.432304	-4.780986
H	-2.394461	-2.156328	-5.525645
H	-0.067842	1.105727	-3.968279
Cl	-2.721120	0.647613	-4.987123
Al	3.883285	-5.194462	-2.191564
C	7.104437	-2.302742	-3.014447
C	7.405003	-1.035028	-2.181966
H	7.436740	-0.137225	-2.807825
H	6.645045	-0.887409	-1.410684
H	8.375674	-1.135446	-1.679607
C	8.283818	-2.539734	-3.996431
H	9.180593	-2.810510	-3.428021
H	8.060562	-3.355882	-4.693540
H	8.540538	-1.655940	-4.587519
C	7.102773	-3.516104	-2.060449
H	6.428754	-3.379857	-1.217253
H	6.841915	-4.447283	-2.570804
H	8.111940	-3.636504	-1.648518
C	1.193554	-8.123765	-3.880862
C	0.191585	-7.774106	-2.753192
H	-0.023858	-8.666417	-2.151567
H	0.587432	-6.998222	-2.096369
H	-0.754920	-7.417222	-3.176001
C	2.485961	-8.707436	-3.266209
H	3.179917	-9.019445	-4.056892
H	2.997869	-7.993237	-2.619807
H	2.250277	-9.597817	-2.668923
C	0.549101	-9.246530	-4.722293
H	1.219491	-9.619639	-5.506034
H	0.312052	-10.094583	-4.069749
H	-0.384917	-8.921625	-5.194279
O	4.940285	-6.426704	-1.544819
C	5.201560	-6.855920	-0.233077
H	6.226150	-7.249672	-0.168399
H	5.111665	-6.046812	0.504659
H	4.519071	-7.666822	0.068597
O	1.314817	-5.683271	-8.262586
O	4.888452	-0.262797	-6.950066
C	6.094799	0.429114	-7.229601
H	6.926766	-0.263739	-7.416355
H	5.903405	1.009801	-8.134011
H	6.368959	1.109663	-6.412826
C	0.913626	-6.863647	-8.929002
H	0.847191	-6.605192	-9.988193
H	1.644527	-7.675685	-8.802700
H	-0.068006	-7.216056	-8.582270
C	6.270185	-6.554163	-6.906490
C	5.863856	-7.520101	-4.288004
C	7.783453	-6.555823	-6.692904
C	7.398133	-7.772428	-4.439826
C	8.181841	-6.701988	-5.215007
H	5.993185	-6.123514	-7.869809
H	8.193421	-7.384599	-7.285203
H	5.295339	-8.245853	-4.882550
H	7.551824	-8.753053	-4.906002
H	5.851376	-7.563064	-6.852801
H	5.555581	-7.629587	-3.247724
H	8.215741	-5.633110	-7.096213
H	7.822982	-7.839925	-3.433327
H	9.252050	-6.931486	-5.157136
H	8.058865	-5.735212	-4.710980
C	5.384310	-6.149338	-4.705202
O	4.777657	-5.376842	-3.959282
O	5.591991	-5.712043	-5.939821

164
II
C	0.208666	-0.174954	0.460731
C	1.520355	-0.462083	0.010576
C	2.417960	0.589395	-0.297644
C	1.972709	1.909428	-0.253955
C	0.657577	2.203964	0.100024
C	-0.199921	1.168801	0.473806
H	2.639355	2.730639	-0.494247
H	-1.204565	1.407728	0.790133
O	1.915045	-1.761360	-0.116660
C	3.904214	0.286286	-0.522308
H	3.977727	-0.701472	-0.999699
C	4.597964	0.197797	0.845180
C	4.906519	-1.044924	1.451160
C	4.865402	1.382743	1.531000
C	5.530884	-1.080915	2.725092
C	5.464039	1.363065	2.786537
H	4.612312	2.343176	1.094504
C	5.796921	0.137941	3.366783
H	6.267486	0.128922	4.339182
O	4.627721	-2.219692	0.814299
C	4.609822	1.195658	-1.541263
C	5.964361	1.533733	-1.418714
C	3.938346	1.609312	-2.701547
C	6.625220	2.269814	-2.404581
H	6.519442	1.225044	-0.540187
C	4.580046	2.343394	-3.697547
H	2.890154	1.362735	-2.831765
C	5.925026	2.670311	-3.538722
H	7.672043	2.530184	-2.287852
H	4.040210	2.655914	-4.585180
Cl	6.749432	3.598864	-4.790699
Al	3.343776	-2.718936	-0.234483
C	-0.724782	-1.269164	1.033864
C	-0.992724	-2.405904	0.021946
H	-1.485172	-2.019431	-0.874957
H	-0.072592	-2.902288	-0.285235
H	-1.658218	-3.153081	0.474248
C	-2.102841	-0.708702	1.446129
H	-2.714450	-1.523330	1.850485
H	-2.026398	0.057340	2.225993
H	-2.644154	-0.284019	0.593123
C	-0.064308	-1.841806	2.312276
H	0.931948	-2.236276	2.099287
H	0.040709	-1.065322	3.078769
H	-0.677924	-2.650344	2.730709
C	5.918503	-2.412848	3.409537
C	6.927825	-3.186556	2.527657
H	7.199230	-4.135724	3.008530
H	6.514458	-3.400003	1.540717
H	7.847627	-2.604622	2.394976
C	4.659027	-3.276166	3.658354
H	3.945607	-2.745729	4.300153
H	4.159004	-3.524484	2.721921
H	4.934758	-4.211641	4.162865
C	6.590619	-2.196281	4.781869
H	5.927855	-1.690189	5.493262
H	6.849250	-3.170518	5.212236
H	7.517835	-1.617907	4.700486
O	2.877004	-4.467085	0.043485
C	2.153969	-5.047312	1.137084
H	1.708231	-4.251480	1.735815
H	1.354285	-5.681844	0.745333
H	2.829606	-5.641975	1.755542
O	5.687500	2.587631	3.364907
O	0.315294	3.532544	0.076141
C	-1.003323	3.890054	0.446997
H	-1.224060	3.612248	1.487093
H	-1.059277	4.976137	0.347496
H	-1.751883	3.428356	-0.211702
C	6.277705	2.621943	4.650305
H	6.354034	3.677868	4.918285
H	5.659579	2.104450	5.397251
H	7.282842	2.177219	4.650529
C	5.287953	-2.295414	-3.570852
C	4.033889	-2.751236	-3.093644
C	2.843442	-2.542367	-3.828034
C	2.888882	-1.783358	-4.994493
C	4.090385	-1.243475	-5.442379
C	5.264465	-1.524879	-4.748663
H	1.990491	-1.597060	-5.571154
H	6.194714	-1.137940	-5.132514
O	3.901615	-3.431333	-1.855397
C	1.527329	-3.243063	-3.462987
H	1.590863	-3.578456	-2.426210
C	1.403707	-4.503471	-4.330096
C	1.819231	-5.767805	-3.847891
C	0.900079	-4.383958	-5.625227
C	1.605129	-6.926200	-4.645031
C	0.754822	-5.498754	-6.442014
H	0.587650	-3.420663	-6.012021
C	1.087427	-6.755189	-5.938294
H	0.934775	-7.624387	-6.560492
O	2.373432	-5.875291	-2.603369
C	0.284415	-2.338703	-3.523882
C	-0.995738	-2.886485	-3.698991
C	0.371998	-0.958146	-3.305489
C	-2.140235	-2.089596	-3.688648
H	-1.107456	-3.953706	-3.856402
C	-0.760591	-0.143348	-3.283749
H	1.340479	-0.499566	-3.145103
C	-2.011973	-0.717233	-3.485248
H	-3.120291	-2.531028	-3.836955
H	-0.666640	0.922146	-3.104600
Cl	-3.451788	0.300378	-3.473071
Al	3.558905	-5.299717	-1.479183
C	6.691540	-2.677565	-3.019095
C	7.782434	-1.676866	-3.476694
H	7.976120	-1.715443	-4.553630
H	7.531796	-0.645737	-3.204480
H	8.725107	-1.935224	-2.982432
C	7.051516	-4.066573	-3.604814
H	8.064896	-4.351707	-3.292277
H	6.365313	-4.841039	-3.255069
H	7.029510	-4.044554	-4.700501
C	6.781515	-2.732241	-1.482212
H	6.471220	-1.788508	-1.024622
H	6.188063	-3.539611	-1.061563
H	7.825323	-2.907953	-1.194070
C	1.898888	-8.357182	-4.141331
C	1.104041	-8.617303	-2.839571
H	1.343511	-9.611170	-2.439245
H	1.328021	-7.867906	-2.080614
H	0.026086	-8.588304	-3.038846
C	3.415328	-8.542343	-3.918109
H	3.956879	-8.408909	-4.862232
H	3.823454	-7.838298	-3.196571
H	3.625962	-9.557222	-3.554595
C	1.460643	-9.445874	-5.145753
H	2.019736	-9.394496	-6.086946
H	1.655338	-10.431798	-4.708040
H	0.390158	-9.393351	-5.374614
O	3.799425	-7.046600	-0.316283
C	3.224307	-8.299801	0.050163
H	3.621227	-8.629964	1.017690
H	2.148229	-8.144785	0.137378
H	3.421772	-9.052116	-0.716406
O	0.258275	-5.265246	-7.699779
O	4.019848	-0.479388	-6.571762
C	5.219085	0.080220	-7.086328
H	5.935676	-0.699113	-7.378458
H	4.926121	0.647330	-7.971887
H	5.693263	0.756196	-6.363578
C	0.100456	-6.369031	-8.570984
H	-0.281096	-5.959940	-9.508913
H	1.055673	-6.877840	-8.761305
H	-0.620122	-7.100371	-8.178473
C	6.422405	-9.117412	-0.894657
C	6.057660	-6.826625	0.660067
C	7.924113	-8.769412	-0.902871
C	7.571159	-6.575703	0.457037
C	8.201004	-7.264638	-0.765190
H	6.218449	-9.974399	-1.542259
H	8.414076	-9.332265	-0.096497
H	5.895172	-7.716456	1.278034
H	8.091178	-6.883266	1.373581
H	6.085222	-9.389401	0.111735
H	5.615837	-5.987094	1.204046
H	8.373446	-9.114744	-1.841653
H	7.734785	-5.497962	0.354635
H	9.286282	-7.106782	-0.737467
H	7.838405	-6.766185	-1.669913
C	5.271635	-6.963756	-0.646752
O	5.264141	-5.830500	-1.395101
O	5.601504	-8.067703	-1.430246

164
III
C	0.430665	-0.852759	0.356513
C	1.737901	-1.102019	-0.129046
C	2.622315	-0.027536	-0.390810
C	2.171827	1.283899	-0.245367
C	0.863222	1.546675	0.152205
C	0.015841	0.483757	0.466911
H	2.829864	2.124253	-0.438799
H	-0.985013	0.695854	0.813123
O	2.134809	-2.391161	-0.344480
C	4.103801	-0.294270	-0.681879
H	4.180517	-1.292154	-1.136668
C	4.866678	-0.320675	0.650629
C	5.148564	-1.529416	1.332973
C	5.221226	0.898389	1.228265
C	5.823564	-1.496595	2.581371
C	5.868948	0.946336	2.457512
H	5.001675	1.833185	0.724085
C	6.167218	-0.246115	3.117073
H	6.677473	-0.204096	4.067882
O	4.797065	-2.736896	0.795500
C	4.748482	0.604025	-1.750968
C	6.137417	0.801152	-1.779028
C	3.995500	1.146057	-2.801478
C	6.754210	1.515866	-2.805831
H	6.753145	0.399098	-0.981991
C	4.593595	1.861702	-3.839642
H	2.918691	1.021658	-2.808969
C	5.973745	2.040795	-3.833054
H	7.828755	1.666659	-2.803482
H	3.991387	2.275072	-4.641699
Cl	6.743727	2.942863	-5.137901
Al	3.595158	-3.304139	-0.306761
C	-0.497744	-1.990874	0.844437
C	-0.789549	-3.016357	-0.273709
H	-1.288405	-2.535413	-1.120452
H	0.124107	-3.483170	-0.642300
H	-1.454760	-3.802382	0.107737
C	-1.863492	-1.463506	1.334112
H	-2.473013	-2.308872	1.672956
H	-1.764845	-0.773575	2.179834
H	-2.418893	-0.957903	0.536002
C	0.173036	-2.696008	2.048441
H	1.146291	-3.109152	1.776084
H	0.322864	-1.993986	2.876854
H	-0.460568	-3.516261	2.410378
C	6.194068	-2.783177	3.354179
C	7.147957	-3.653177	2.501469
H	7.484954	-4.521677	3.082033
H	6.668243	-4.011618	1.589932
H	8.039441	-3.079991	2.220323
C	4.915420	-3.575299	3.715409
H	4.247747	-2.970282	4.340064
H	4.370633	-3.871856	2.818388
H	5.174546	-4.479680	4.281308
C	6.923106	-2.482579	4.681800
H	6.308232	-1.890367	5.369151
H	7.156265	-3.428322	5.184190
H	7.870714	-1.955545	4.522751
O	3.146993	-5.075416	-0.103825
C	2.498204	-5.754617	0.988587
H	2.837083	-5.324175	1.933393
H	1.416223	-5.633415	0.894416
H	2.772451	-6.809830	0.953378
O	6.174091	2.198199	2.928904
O	0.515446	2.871714	0.227061
C	-0.797902	3.195716	0.645070
H	-0.999261	2.842965	1.666167
H	-0.859017	4.285869	0.624817
H	-1.555842	2.779078	-0.032467
C	6.819212	2.301175	4.184252
H	6.956474	3.369363	4.365049
H	6.209333	1.874439	4.992688
H	7.801285	1.807751	4.180638
C	5.745708	-2.970492	-3.615487
C	4.446213	-3.340090	-3.195116
C	3.305269	-3.113347	-3.999238
C	3.460964	-2.428546	-5.201782
C	4.711548	-1.971781	-5.606500
C	5.830585	-2.264143	-4.828776
H	2.607298	-2.235165	-5.840616
H	6.798908	-1.941945	-5.176650
O	4.242489	-3.981266	-1.940468
C	1.919177	-3.693746	-3.674727
H	1.915614	-4.012252	-2.630229
C	1.705337	-4.954844	-4.524881
C	2.068328	-6.227783	-4.026653
C	1.177369	-4.842751	-5.810518
C	1.811068	-7.393865	-4.791545
C	0.961076	-5.972403	-6.593148
H	0.896705	-3.876915	-6.215344
C	1.261989	-7.230945	-6.073347
H	1.066397	-8.105792	-6.675393
O	2.640893	-6.327690	-2.793444
C	0.760823	-2.687248	-3.789855
C	-0.560780	-3.141203	-3.923361
C	0.961080	-1.307260	-3.669078
C	-1.637671	-2.256953	-3.964030
H	-0.758510	-4.204425	-4.005575
C	-0.103832	-0.405270	-3.698216
H	1.965857	-0.918271	-3.556529
C	-1.398889	-0.888617	-3.853412
H	-2.650900	-2.627620	-4.079193
H	0.073718	0.660294	-3.598700
Cl	-2.751970	0.239254	-3.907918
Al	3.812346	-5.772805	-1.671811
C	7.084073	-3.392569	-2.943840
C	8.260559	-2.499070	-3.409817
H	8.505928	-2.634125	-4.468175
H	8.060509	-1.436632	-3.231733
H	9.157380	-2.772140	-2.844097
C	7.394587	-4.845095	-3.386731
H	8.373380	-5.151668	-2.995336
H	6.653796	-5.554361	-3.007707
H	7.427132	-4.925179	-4.479297
C	7.077319	-3.328250	-1.403095
H	6.750794	-2.350272	-1.037687
H	6.450941	-4.094728	-0.952029
H	8.096537	-3.493039	-1.034510
C	2.138141	-8.814754	-4.279938
C	1.446015	-9.081404	-2.921805
H	1.679963	-10.096301	-2.575538
H	1.766931	-8.374648	-2.156697
H	0.356594	-9.006952	-3.024330
C	3.670767	-8.972580	-4.150398
H	4.157724	-8.788865	-5.115640
H	4.091041	-8.283355	-3.416977
H	3.920059	-9.995675	-3.840478
C	1.650239	-9.915107	-5.247808
H	2.152795	-9.869717	-6.220653
H	1.874034	-10.896225	-4.813912
H	0.567877	-9.868077	-5.414255
O	5.738389	-6.620849	0.693962
C	5.846306	-7.142514	2.008866
H	6.713622	-7.807319	2.128150
H	5.980770	-6.281566	2.664162
H	4.939634	-7.681295	2.309158
O	0.436625	-5.746739	-7.840791
O	4.742471	-1.278494	-6.779990
C	5.985484	-0.758835	-7.229686
H	6.707366	-1.560172	-7.437274
H	5.766095	-0.226157	-8.156703
H	6.416328	-0.058471	-6.503291
C	0.213660	-6.861276	-8.683988
H	-0.182073	-6.457193	-9.618149
H	1.144389	-7.407004	-8.892357
H	-0.519446	-7.558617	-8.254813
C	4.601539	-9.740340	0.402080
C	6.869441	-8.291596	-0.667508
C	4.863880	-10.740869	-0.723030
C	6.803700	-9.372714	-1.757627
C	6.300176	-10.736146	-1.261567
H	3.648803	-9.972246	0.889034
H	4.629306	-11.744316	-0.340253
H	7.272751	-8.723563	0.256292
H	7.814384	-9.508874	-2.162927
H	5.383564	-9.803389	1.170768
H	7.560424	-7.497731	-0.965773
H	4.149277	-10.534627	-1.528604
H	6.185125	-9.012890	-2.586778
H	6.976500	-11.094486	-0.470341
H	6.375452	-11.466086	-2.078131
C	5.550826	-7.556428	-0.372930
O	5.189670	-6.809177	-1.464248
O	4.435614	-8.391019	-0.053697

164
IV
C	0.512447	-0.888966	0.315846
C	1.830180	-1.137078	-0.138711
C	2.693146	-0.060076	-0.458235
C	2.205167	1.245053	-0.425721
C	0.881199	1.499135	-0.072416
C	0.060071	0.440586	0.316939
H	2.844269	2.086205	-0.671732
H	-0.950395	0.650596	0.635191
O	2.264964	-2.423881	-0.258731
C	4.188643	-0.321651	-0.670507
H	4.293160	-1.311323	-1.138048
C	4.866688	-0.372536	0.706386
C	5.206004	-1.593883	1.338163
C	5.086617	0.834643	1.370243
C	5.814647	-1.581033	2.621406
C	5.664116	0.860857	2.634503
H	4.810447	1.776574	0.908340
C	6.027908	-0.341291	3.242387
H	6.483934	-0.315794	4.221075
O	4.976624	-2.790307	0.715153
C	4.889965	0.596997	-1.684224
C	6.250185	0.914759	-1.562753
C	4.220135	1.038595	-2.834444
C	6.917627	1.655559	-2.539738
H	6.803373	0.586886	-0.689838
C	4.868568	1.778796	-3.822406
H	3.167701	0.811909	-2.962925
C	6.218383	2.083477	-3.664903
H	7.968299	1.900092	-2.423113
H	4.329542	2.112828	-4.702619
Cl	7.051425	3.019814	-4.905525
Al	3.723069	-3.339051	-0.349360
C	-0.383590	-2.009470	0.897314
C	-0.633894	-3.146711	-0.118400
H	-1.145913	-2.766605	-1.007111
H	0.295412	-3.618227	-0.438023
H	-1.274816	-3.913747	0.336259
C	-1.769941	-1.486247	1.329828
H	-2.353573	-2.317023	1.742573
H	-1.701674	-0.718337	2.108645
H	-2.335217	-1.075670	0.485476
C	0.304922	-2.574438	2.164152
H	1.301344	-2.957987	1.933766
H	0.412382	-1.797637	2.929975
H	-0.292089	-3.390993	2.590724
C	6.257430	-2.877741	3.337295
C	7.319456	-3.605064	2.480167
H	7.652469	-4.519464	2.988328
H	6.922976	-3.873497	1.500179
H	8.198027	-2.965699	2.333153
C	5.043197	-3.803088	3.582620
H	4.298000	-3.305652	4.214805
H	4.566238	-4.084294	2.644368
H	5.362680	-4.719518	4.095681
C	6.896387	-2.605232	4.715926
H	6.199744	-2.116095	5.406473
H	7.189381	-3.559326	5.168997
H	7.799292	-1.988842	4.640053
O	3.276826	-5.103186	-0.103965
C	2.758380	-5.715401	1.087458
H	2.323400	-4.943507	1.725055
H	1.975277	-6.426162	0.814038
H	3.566780	-6.225303	1.614556
O	5.837755	2.102715	3.191939
O	0.494177	2.815081	-0.111165
C	-0.841171	3.129602	0.239208
H	-1.063387	2.862183	1.281717
H	-0.936048	4.211000	0.120014
H	-1.563888	2.628566	-0.419501
C	6.402340	2.181305	4.486983
H	6.436817	3.244017	4.736087
H	5.788665	1.656260	5.232240
H	7.422221	1.772447	4.513919
C	5.723154	-2.897915	-3.665304
C	4.452187	-3.327876	-3.209661
C	3.276518	-3.083837	-3.957455
C	3.359631	-2.324421	-5.121727
C	4.580159	-1.813980	-5.551676
C	5.736820	-2.124104	-4.840668
H	2.474768	-2.117969	-5.712289
H	6.681458	-1.758180	-5.209554
O	4.297925	-4.022444	-1.980974
C	1.933522	-3.746094	-3.618289
H	1.977349	-4.105037	-2.588341
C	1.778253	-4.980724	-4.515871
C	2.204558	-6.255669	-4.075206
C	1.241536	-4.829829	-5.794188
C	1.978895	-7.392681	-4.898359
C	1.073893	-5.924951	-6.633732
H	0.918123	-3.857796	-6.148906
C	1.424483	-7.192522	-6.172035
H	1.259516	-8.046894	-6.811421
O	2.787569	-6.392675	-2.849674
C	0.715738	-2.807763	-3.672340
C	-0.579087	-3.331558	-3.814077
C	0.835617	-1.425706	-3.486754
C	-1.706310	-2.511278	-3.799842
H	-0.715989	-4.399327	-3.946654
C	-0.279754	-0.586952	-3.459984
H	1.816384	-0.984423	-3.358808
C	-1.545937	-1.138131	-3.624862
H	-2.697770	-2.934970	-3.921870
H	-0.160931	0.479878	-3.305160
Cl	-2.964199	-0.090876	-3.604591
Al	3.932042	-5.883118	-1.658368
C	7.106985	-3.308759	-3.084655
C	8.229151	-2.340125	-3.535498
H	8.438949	-2.396948	-4.608569
H	7.997818	-1.300028	-3.280332
H	9.157101	-2.613824	-3.022234
C	7.446805	-4.714022	-3.642358
H	8.452012	-5.011878	-3.316096
H	6.745727	-5.471211	-3.283835
H	7.433855	-4.711930	-4.738319
C	7.167907	-3.343350	-1.545480
H	6.865500	-2.388674	-1.105611
H	6.550066	-4.132546	-1.124714
H	8.202010	-3.535305	-1.234085
C	2.318491	-8.829864	-4.447379
C	1.585550	-9.149978	-3.123498
H	1.845500	-10.159813	-2.780049
H	1.846051	-8.434699	-2.344126
H	0.499557	-9.116669	-3.271770
C	3.847601	-8.970416	-4.284906
H	4.350677	-8.817732	-5.246989
H	4.240992	-8.241519	-3.577921
H	4.104091	-9.977168	-3.928257
C	1.874543	-9.900303	-5.467897
H	2.393953	-9.803213	-6.427944
H	2.113551	-10.893081	-5.069418
H	0.794827	-9.871701	-5.653451
O	5.829740	-7.435972	0.626550
C	7.166217	-6.996400	0.862512
H	7.394994	-6.100948	0.277357
H	7.222459	-6.758998	1.925961
H	7.898141	-7.781253	0.632484
O	0.541433	-5.661219	-7.870454
O	4.544866	-1.049162	-6.681558
C	5.762758	-0.507572	-7.171445
H	6.471208	-1.297634	-7.454603
H	5.495579	0.068473	-8.059329
H	6.234258	0.157205	-6.436850
C	0.358832	-6.743508	-8.763619
H	-0.052361	-6.312332	-9.678813
H	1.308702	-7.244844	-8.996084
H	-0.347796	-7.486195	-8.367159
C	3.458300	-8.876093	0.133019
C	6.281429	-8.818370	-1.364904
C	3.957792	-10.302446	-0.081412
C	6.519762	-10.091556	-0.526086
C	5.389996	-10.545965	0.421317
H	2.393869	-8.806875	-0.103168
H	3.269382	-10.947896	0.481526
H	7.246779	-8.409505	-1.682694
H	7.432131	-9.976029	0.071337
H	3.609585	-8.578410	1.176159
H	5.749132	-9.063449	-2.286186
H	3.848641	-10.581197	-1.136984
H	6.735509	-10.898544	-1.238038
H	5.500260	-10.040119	1.387759
H	5.523122	-11.616648	0.619926
C	5.502896	-7.658957	-0.728747
O	5.585298	-6.525203	-1.493419
O	4.065285	-7.889720	-0.728122

164
TS-1
C	0.189662	-0.180965	0.455623
C	1.504431	-0.460874	0.008043
C	2.396397	0.596600	-0.296203
C	1.945132	1.914547	-0.247760
C	0.628537	2.201634	0.106130
C	-0.224938	1.160864	0.473356
H	2.607869	2.739700	-0.485496
H	-1.231532	1.393876	0.787942
O	1.906308	-1.755683	-0.121483
C	3.883064	0.300351	-0.526236
H	3.958499	-0.686338	-1.004064
C	4.583393	0.213922	0.837956
C	4.901423	-1.028195	1.441434
C	4.851113	1.399794	1.522022
C	5.545673	-1.059397	2.706396
C	5.463365	1.383766	2.770930
H	4.588473	2.358888	1.088244
C	5.812925	0.160822	3.345315
H	6.297537	0.154660	4.310803
O	4.615395	-2.203587	0.811711
C	4.578179	1.218141	-1.545179
C	5.928256	1.574176	-1.424627
C	3.899354	1.626652	-2.703213
C	6.577001	2.323396	-2.408781
H	6.489539	1.270067	-0.548488
C	4.528803	2.373279	-3.697733
H	2.854428	1.366265	-2.832541
C	5.869283	2.718683	-3.539903
H	7.620413	2.597625	-2.293108
H	3.983110	2.680999	-4.583453
Cl	6.678538	3.664760	-4.789129
Al	3.326917	-2.730480	-0.226098
C	-0.741385	-1.281317	1.021016
C	-0.998594	-2.417562	0.005685
H	-1.487947	-2.032197	-0.893451
H	-0.074428	-2.909519	-0.296217
H	-1.663129	-3.168281	0.453517
C	-2.124144	-0.728575	1.427924
H	-2.734194	-1.547555	1.825805
H	-2.055472	0.034842	2.211162
H	-2.662702	-0.303030	0.573567
C	-0.084021	-1.854335	2.300649
H	0.912152	-2.248335	2.087735
H	0.018193	-1.078380	3.068125
H	-0.697454	-2.664462	2.716187
C	5.952558	-2.387946	3.386729
C	6.944368	-3.163071	2.485988
H	7.227433	-4.110215	2.965096
H	6.508939	-3.378146	1.508859
H	7.860324	-2.580458	2.331253
C	4.701551	-3.253824	3.664315
H	4.000749	-2.723703	4.319999
H	4.183162	-3.503618	2.738795
H	4.989395	-4.188195	4.164262
C	6.654972	-2.165575	4.742874
H	6.005934	-1.662075	5.468451
H	6.928680	-3.137558	5.169318
H	7.576506	-1.581658	4.639231
O	2.858490	-4.456502	0.112770
C	2.200105	-5.012468	1.258145
H	1.896940	-4.206157	1.928184
H	1.308129	-5.555931	0.934977
H	2.876738	-5.692699	1.778493
O	5.684988	2.609799	3.347768
O	0.280070	3.529257	0.088103
C	-1.040950	3.878197	0.457546
H	-1.263063	3.593905	1.495666
H	-1.102292	4.964543	0.363560
H	-1.785835	3.416205	-0.205181
C	6.286629	2.646887	4.627456
H	6.356632	3.702943	4.896800
H	5.679970	2.122807	5.379265
H	7.295577	2.210715	4.617853
C	5.285128	-2.327509	-3.511105
C	4.029103	-2.797672	-3.043602
C	2.846043	-2.572259	-3.789851
C	2.898831	-1.803129	-4.948821
C	4.103366	-1.266869	-5.390181
C	5.269442	-1.554497	-4.688600
H	2.002813	-1.607110	-5.525823
H	6.203054	-1.167283	-5.063917
O	3.876288	-3.485253	-1.815155
C	1.523462	-3.268992	-3.445707
H	1.572721	-3.611879	-2.410946
C	1.411694	-4.522872	-4.321410
C	1.794614	-5.790403	-3.822986
C	0.951989	-4.396896	-5.632068
C	1.581916	-6.947672	-4.624364
C	0.822269	-5.510035	-6.453483
H	0.664726	-3.429940	-6.029104
C	1.116274	-6.770952	-5.936571
H	0.969716	-7.638705	-6.562484
O	2.305199	-5.901021	-2.565144
C	0.282121	-2.364435	-3.522877
C	-0.993800	-2.912103	-3.726878
C	0.363558	-0.985517	-3.292043
C	-2.139562	-2.116892	-3.730937
H	-1.100511	-3.978236	-3.894938
C	-0.770221	-0.172100	-3.285466
H	1.328219	-0.527619	-3.108843
C	-2.016821	-0.746090	-3.514576
H	-3.116167	-2.558303	-3.900652
H	-0.681231	0.891994	-3.095659
Cl	-3.458533	0.269882	-3.521305
Al	3.481818	-5.422207	-1.374327
C	6.699363	-2.678166	-2.960264
C	7.751323	-1.603580	-3.340719
H	7.983454	-1.587095	-4.410487
H	7.436981	-0.599195	-3.038282
H	8.690263	-1.832723	-2.824736
C	7.132570	-4.009594	-3.625205
H	8.146868	-4.278887	-3.299709
H	6.460129	-4.827977	-3.360585
H	7.144661	-3.910997	-4.716698
C	6.778543	-2.812853	-1.429344
H	6.475253	-1.890055	-0.927975
H	6.168524	-3.628853	-1.054104
H	7.819369	-3.013565	-1.144394
C	1.788043	-8.383571	-4.091646
C	0.856655	-8.601237	-2.874900
H	1.022596	-9.593696	-2.435001
H	1.023976	-7.845557	-2.106785
H	-0.193389	-8.544528	-3.185570
C	3.263944	-8.618381	-3.705953
H	3.918905	-8.457823	-4.570569
H	3.587564	-7.951813	-2.910809
H	3.405999	-9.653850	-3.366810
C	1.422749	-9.465958	-5.130610
H	2.063449	-9.422969	-6.019089
H	1.560277	-10.454525	-4.677163
H	0.377966	-9.397139	-5.453412
O	3.692221	-6.973918	-0.354518
C	2.964364	-8.115182	0.015679
H	3.299377	-8.475294	1.000723
H	1.891261	-7.896145	0.088196
H	3.085554	-8.927180	-0.714197
O	0.375808	-5.271038	-7.729876
O	4.042289	-0.498252	-6.517983
C	5.246131	0.061658	-7.019627
H	5.964192	-0.717256	-7.309939
H	4.961935	0.633959	-7.904801
H	5.715690	0.733149	-6.289643
C	0.225489	-6.374752	-8.601498
H	-0.116061	-5.962581	-9.553507
H	1.176068	-6.903727	-8.757975
H	-0.522240	-7.090373	-8.231047
C	6.462631	-9.080437	-1.080943
C	6.241818	-6.753080	0.459767
C	7.985313	-8.911026	-0.891669
C	7.789448	-6.646638	0.382805
C	8.441317	-7.447811	-0.757725
H	6.232072	-9.872598	-1.794469
H	8.285996	-9.488838	-0.008075
H	5.952217	-7.631709	1.041847
H	8.190954	-6.970968	1.350554
H	5.952488	-9.316746	-0.144016
H	5.825050	-5.881903	0.966513
H	8.507236	-9.354036	-1.747100
H	8.066258	-5.593506	0.266260
H	9.529031	-7.433485	-0.622699
H	8.248439	-6.936550	-1.708201
C	5.612362	-6.834591	-0.912952
O	5.304408	-5.769215	-1.560548
O	5.848033	-7.904428	-1.666080

164
TS-2
C	0.570937	-0.737365	0.407589
C	1.859178	-1.055025	-0.090211
C	2.756242	-0.022300	-0.457686
C	2.330467	1.304443	-0.429765
C	1.034102	1.625562	-0.033436
C	0.180050	0.612003	0.401650
H	2.997796	2.110557	-0.714873
H	-0.807171	0.872918	0.753507
O	2.233893	-2.359146	-0.204032
C	4.229367	-0.352969	-0.724091
H	4.273578	-1.351848	-1.180328
C	4.964227	-0.415134	0.623397
C	5.264448	-1.642679	1.266186
C	5.278432	0.788953	1.254015
C	5.936319	-1.638650	2.517545
C	5.919000	0.806568	2.487961
H	5.030391	1.736656	0.788012
C	6.248747	-0.401952	3.102093
H	6.755496	-0.383030	4.055758
O	4.936408	-2.835091	0.691286
C	4.912091	0.526544	-1.784057
C	6.274971	0.846654	-1.716393
C	4.204793	0.933253	-2.925186
C	6.909034	1.561742	-2.734619
H	6.857764	0.541954	-0.854639
C	4.819070	1.646581	-3.953154
H	3.150189	0.696803	-3.015673
C	6.172579	1.958763	-3.846781
H	7.962655	1.809644	-2.659228
H	4.251350	1.952448	-4.825500
Cl	6.962521	2.864820	-5.137685
Al	3.642518	-3.350800	-0.345937
C	-0.346794	-1.798594	1.062101
C	-0.652445	-2.984627	0.120143
H	-1.181148	-2.642210	-0.773616
H	0.255341	-3.494272	-0.200479
H	-1.298309	-3.707412	0.636123
C	-1.709421	-1.213878	1.492387
H	-2.312534	-2.008167	1.947052
H	-1.607163	-0.417656	2.238305
H	-2.273684	-0.820781	0.639092
C	0.357623	-2.306464	2.344493
H	1.347359	-2.710238	2.118550
H	0.487859	-1.491844	3.066206
H	-0.239033	-3.093155	2.824943
C	6.333181	-2.946842	3.240832
C	7.299288	-3.767779	2.353539
H	7.618049	-4.675620	2.884100
H	6.831236	-4.059556	1.413011
H	8.199631	-3.184652	2.126754
C	5.072303	-3.779841	3.570907
H	4.380642	-3.206530	4.199413
H	4.547836	-4.076219	2.662400
H	5.351926	-4.685521	4.127092
C	7.059412	-2.682932	4.577310
H	6.431824	-2.136771	5.290884
H	7.321282	-3.641770	5.039774
H	7.990971	-2.123241	4.436910
O	3.085242	-5.069115	-0.046214
C	2.438674	-5.554816	1.135531
H	2.012339	-4.712140	1.682393
H	1.630247	-6.233791	0.856273
H	3.158905	-6.076616	1.769221
O	6.186457	2.048008	3.010146
O	0.707271	2.958168	-0.079103
C	-0.587972	3.342936	0.341642
H	-0.765039	3.093764	1.397303
H	-0.634853	4.426974	0.217443
H	-1.371967	2.875760	-0.270467
C	6.827340	2.118965	4.269078
H	6.935099	3.182515	4.492671
H	6.229432	1.643743	5.059438
H	7.822890	1.653357	4.248041
C	5.508768	-2.958871	-3.681581
C	4.275193	-3.427129	-3.159235
C	3.060101	-3.208908	-3.849851
C	3.060902	-2.432405	-5.006281
C	4.242221	-1.880773	-5.489696
C	5.442420	-2.170231	-4.845047
H	2.143881	-2.257961	-5.557141
H	6.356254	-1.771589	-5.255383
O	4.195392	-4.111565	-1.925883
C	1.768443	-3.958584	-3.484349
H	1.870250	-4.354204	-2.471735
C	1.706719	-5.155211	-4.442954
C	2.398107	-6.352424	-4.135312
C	1.080634	-5.006882	-5.679702
C	2.460661	-7.389807	-5.106077
C	1.117663	-6.023573	-6.627039
H	0.550042	-4.094602	-5.927796
C	1.811029	-7.196029	-6.335751
H	1.849275	-7.978966	-7.078383
O	2.976566	-6.514804	-2.916337
C	0.491381	-3.107167	-3.474888
C	-0.766598	-3.725632	-3.556819
C	0.519107	-1.718293	-3.304647
C	-1.948980	-2.989390	-3.508992
H	-0.827393	-4.802408	-3.677236
C	-0.653218	-0.961915	-3.247520
H	1.469647	-1.207074	-3.209820
C	-1.881339	-1.604959	-3.361321
H	-2.911250	-3.484611	-3.586939
H	-0.606227	0.112603	-3.108412
Cl	-3.370522	-0.662180	-3.306388
Al	3.820313	-6.047619	-1.475393
C	6.927432	-3.350389	-3.177985
C	8.024161	-2.412703	-3.740685
H	8.151622	-2.505988	-4.824335
H	7.826126	-1.362072	-3.501925
H	8.984072	-2.683925	-3.287800
C	7.228140	-4.776006	-3.704917
H	8.239819	-5.081475	-3.406279
H	6.527460	-5.511864	-3.307066
H	7.175103	-4.803093	-4.799378
C	7.085806	-3.316801	-1.645495
H	6.845279	-2.328514	-1.241385
H	6.468269	-4.056442	-1.145222
H	8.130899	-3.530337	-1.389071
C	3.217178	-8.713251	-4.862960
C	2.582926	-9.453418	-3.665620
H	3.110727	-10.398100	-3.478006
H	2.622294	-8.841666	-2.764944
H	1.533903	-9.693790	-3.876746
C	4.716176	-8.428042	-4.608146
H	5.163421	-7.932675	-5.477926
H	4.869767	-7.786126	-3.740330
H	5.259298	-9.368326	-4.444746
C	3.151639	-9.672852	-6.070868
H	3.606404	-9.240690	-6.969490
H	3.707462	-10.586574	-5.830536
H	2.124341	-9.969806	-6.310599
O	5.792605	-6.673154	0.890483
C	6.111324	-7.416290	2.076674
H	7.191068	-7.577365	2.151055
H	5.785565	-6.784397	2.902443
H	5.582809	-8.370539	2.108930
O	0.456129	-5.775263	-7.804320
O	4.127672	-1.100310	-6.605807
C	5.312183	-0.590295	-7.198996
H	5.985243	-1.398884	-7.514699
H	4.987065	-0.030511	-8.078159
H	5.849571	0.084040	-6.520578
C	0.487180	-6.769956	-8.809516
H	-0.085045	-6.368310	-9.648610
H	1.512857	-6.982672	-9.142288
H	0.021493	-7.706929	-8.472516
C	3.088289	-8.587654	0.209549
C	6.579470	-8.504338	-0.583916
C	3.413937	-10.050974	-0.093088
C	5.826048	-9.766133	-1.045131
C	4.899171	-10.437407	-0.004320
H	2.023255	-8.410582	0.000453
H	2.837868	-10.673391	0.606490
H	7.174510	-8.751240	0.300575
H	6.608242	-10.480951	-1.330054
H	3.233951	-8.390798	1.285574
H	7.286939	-8.217319	-1.370241
H	3.052836	-10.294873	-1.096909
H	5.266563	-9.539729	-1.955716
H	5.280999	-10.263664	1.012627
H	4.959131	-11.523347	-0.149604
C	5.789050	-7.229208	-0.328805
O	5.638248	-6.377901	-1.281545
O	3.876347	-7.696010	-0.547330

164
V
C	0.564215	-0.794397	0.435333
C	1.854063	-1.094470	-0.068449
C	2.728406	-0.051063	-0.459760
C	2.278575	1.267959	-0.446709
C	0.980219	1.570378	-0.041506
C	0.148863	0.547497	0.415519
H	2.927761	2.082415	-0.749588
H	-0.840076	0.795291	0.772148
O	2.252232	-2.391096	-0.165337
C	4.203814	-0.364505	-0.731930
H	4.257595	-1.368325	-1.174670
C	4.944634	-0.398406	0.612968
C	5.280584	-1.612319	1.263632
C	5.232009	0.819262	1.229965
C	5.967374	-1.577514	2.506982
C	5.878879	0.865802	2.459602
H	4.956284	1.755370	0.756163
C	6.248632	-0.327750	3.079741
H	6.763746	-0.286132	4.028076
O	4.976889	-2.818024	0.702065
C	4.875247	0.510775	-1.802247
C	6.239207	0.829576	-1.745863
C	4.160734	0.913270	-2.940134
C	6.867179	1.538690	-2.771620
H	6.827083	0.529591	-0.885797
C	4.768744	1.621527	-3.975719
H	3.105255	0.678291	-3.022233
C	6.123129	1.932414	-3.880085
H	7.921482	1.786226	-2.704639
H	4.195545	1.923144	-4.845877
Cl	6.905583	2.834284	-5.178991
Al	3.662184	-3.383652	-0.290586
C	-0.332156	-1.867477	1.099822
C	-0.632841	-3.053937	0.156641
H	-1.163616	-2.714011	-0.736947
H	0.278785	-3.558394	-0.162570
H	-1.273862	-3.781208	0.672386
C	-1.695891	-1.298551	1.546950
H	-2.283098	-2.099047	2.011390
H	-1.592625	-0.499299	2.289621
H	-2.276782	-0.914014	0.700909
C	0.390475	-2.375511	2.371648
H	1.369647	-2.793157	2.127455
H	0.540973	-1.559149	3.087463
H	-0.205361	-3.154665	2.865033
C	6.427823	-2.864999	3.228923
C	7.424086	-3.635225	2.329384
H	7.798712	-4.524092	2.855793
H	6.957152	-3.947782	1.394324
H	8.289644	-3.006639	2.089639
C	5.214916	-3.761125	3.571164
H	4.502310	-3.224264	4.208315
H	4.695477	-4.083844	2.669036
H	5.545588	-4.651422	4.124546
C	7.155098	-2.568228	4.558115
H	6.511604	-2.046486	5.275571
H	7.460179	-3.514202	5.020806
H	8.061674	-1.971093	4.408969
O	3.131418	-5.083117	0.073235
C	2.524326	-5.585155	1.270591
H	2.429588	-4.772943	1.994369
H	1.528647	-5.974388	1.043969
H	3.141425	-6.382970	1.685249
O	6.114265	2.118377	2.970263
O	0.628314	2.896312	-0.101969
C	-0.673126	3.261301	0.317214
H	-0.841893	3.025358	1.377289
H	-0.742469	4.342113	0.176246
H	-1.449344	2.768587	-0.284732
C	6.756622	2.217740	4.226464
H	6.831715	3.285599	4.442704
H	6.176359	1.729258	5.021868
H	7.766364	1.783619	4.205292
C	5.518323	-3.055579	-3.605094
C	4.270291	-3.497920	-3.091707
C	3.068307	-3.242995	-3.795196
C	3.098652	-2.454883	-4.943560
C	4.295647	-1.924254	-5.410250
C	5.482429	-2.251450	-4.759267
H	2.191382	-2.259808	-5.503938
H	6.409395	-1.873349	-5.159507
O	4.168786	-4.183529	-1.863118
C	1.756688	-3.973898	-3.466238
H	1.840887	-4.396288	-2.461947
C	1.692569	-5.142567	-4.458423
C	2.418222	-6.328209	-4.187138
C	1.045231	-4.982246	-5.682134
C	2.502129	-7.339749	-5.182928
C	1.097249	-5.978034	-6.651894
H	0.489223	-4.078271	-5.903956
C	1.828670	-7.136482	-6.398468
H	1.879700	-7.899930	-7.160655
O	3.021233	-6.491659	-2.988208
C	0.492178	-3.105845	-3.449773
C	-0.772162	-3.712794	-3.524742
C	0.533799	-1.717544	-3.281493
C	-1.947353	-2.966037	-3.469807
H	-0.843158	-4.789131	-3.644597
C	-0.631406	-0.950459	-3.216558
H	1.489527	-1.215280	-3.192846
C	-1.865848	-1.582214	-3.321647
H	-2.914609	-3.452392	-3.541718
H	-0.573593	0.123522	-3.077658
Cl	-3.346076	-0.625754	-3.255799
Al	3.652308	-6.145064	-1.405314
C	6.923625	-3.501337	-3.109068
C	8.051784	-2.588424	-3.650394
H	8.179150	-2.663972	-4.735200
H	7.885002	-1.536986	-3.391769
H	9.001939	-2.897621	-3.200906
C	7.175855	-4.924989	-3.665284
H	8.171297	-5.278810	-3.363877
H	6.436251	-5.639113	-3.298262
H	7.134084	-4.925842	-4.760257
C	7.086863	-3.506370	-1.577381
H	6.892491	-2.518495	-1.149901
H	6.430049	-4.221402	-1.090929
H	8.121079	-3.776072	-1.328297
C	3.307990	-8.640996	-4.977841
C	2.706710	-9.439889	-3.801106
H	3.266708	-10.372216	-3.647194
H	2.733275	-8.856955	-2.881211
H	1.664132	-9.707617	-4.011354
C	4.794683	-8.310068	-4.706164
H	5.232331	-7.781059	-5.560963
H	4.913661	-7.681283	-3.823536
H	5.367799	-9.235019	-4.556061
C	3.278970	-9.564111	-6.214753
H	3.709965	-9.083629	-7.100522
H	3.874871	-10.460172	-6.005736
H	2.264461	-9.897653	-6.460780
O	6.000014	-6.670077	0.862358
C	6.607894	-7.273275	2.025924
H	7.691306	-7.332060	1.897941
H	6.369109	-6.593531	2.841269
H	6.183937	-8.259552	2.219751
O	0.411034	-5.722496	-7.814722
O	4.209743	-1.128341	-6.518261
C	5.412568	-0.659168	-7.107879
H	6.055177	-1.490790	-7.427567
H	5.109298	-0.082774	-7.984121
H	5.974048	-0.008520	-6.426048
C	0.453867	-6.694588	-8.840677
H	-0.143441	-6.292746	-9.662130
H	1.479515	-6.871072	-9.194539
H	0.021097	-7.651732	-8.516337
C	2.485458	-8.650722	-0.144913
C	6.638889	-8.579565	-0.579737
C	3.127260	-10.058816	-0.157218
C	5.563420	-9.651145	-0.903776
C	4.611397	-10.042196	0.259042
H	1.590218	-8.659304	-0.787540
H	2.553877	-10.707480	0.518458
H	7.270599	-8.898147	0.252589
H	6.109208	-10.535798	-1.252658
H	2.129000	-8.447209	0.882074
H	7.279508	-8.453880	-1.459789
H	3.047214	-10.505946	-1.154846
H	4.983635	-9.285246	-1.751731
H	4.724281	-9.353289	1.105606
H	4.896429	-11.031839	0.636324
C	6.018502	-7.231169	-0.328510
O	5.526983	-6.572787	-1.267042
O	3.401580	-7.672941	-0.526176

148
I-Br
C	0.171966	-0.516363	-0.498933
C	1.580935	-0.624870	-0.632168
C	2.377777	0.522176	-0.866838
C	1.765540	1.754994	-1.099840
C	0.382230	1.842387	-1.063051
C	-0.399262	0.740786	-0.736990
H	2.364922	2.630704	-1.319223
H	-1.470950	0.871406	-0.683666
O	2.169246	-1.843789	-0.527291
C	3.901649	0.403949	-0.775189
H	4.185625	-0.522655	-1.287817
C	4.313676	0.249633	0.691653
C	4.854395	-0.961613	1.181649
C	4.104633	1.315827	1.574096
C	5.302383	-1.068471	2.527351
C	4.507660	1.202474	2.893195
H	3.622520	2.222949	1.226600
C	5.115820	0.041252	3.359312
H	5.430980	0.008815	4.392897
O	4.953909	-2.041056	0.350711
C	4.666393	1.475620	-1.569131
C	5.539075	2.413087	-1.007428
C	4.532500	1.465964	-2.967344
C	6.239573	3.321985	-1.806661
H	5.698623	2.440094	0.063947
C	5.229733	2.352440	-3.782680
H	3.881004	0.735015	-3.437187
C	6.079762	3.285297	-3.187816
H	6.909929	4.045001	-1.353992
H	5.135365	2.295744	-4.862156
Cl	6.971700	4.416511	-4.199187
Al	3.664891	-2.704256	-0.621533
C	-0.716238	-1.706403	-0.069997
C	-0.652216	-2.855715	-1.102382
H	-1.010491	-2.521092	-2.081359
H	0.361930	-3.238065	-1.224748
H	-1.293968	-3.683894	-0.775255
C	-2.200042	-1.303237	0.063900
H	-2.777038	-2.172824	0.397940
H	-2.348078	-0.507950	0.803030
H	-2.627472	-0.974056	-0.889777
C	-0.254780	-2.207398	1.320530
H	0.790608	-2.521154	1.309057
H	-0.364167	-1.417890	2.072927
H	-0.868627	-3.060605	1.636051
C	5.981660	-2.345040	3.074691
C	7.264417	-2.647037	2.263330
H	7.744708	-3.556012	2.646861
H	7.045657	-2.794764	1.204902
H	7.982426	-1.823659	2.355407
C	5.016085	-3.552289	3.003720
H	4.090244	-3.342391	3.553127
H	4.763180	-3.803661	1.972858
H	5.484286	-4.432981	3.460976
C	6.400772	-2.189568	4.551837
H	5.541519	-2.025362	5.212038
H	6.896235	-3.109456	4.881514
H	7.109202	-1.366327	4.696032
O	3.361566	-4.465601	-0.393634
C	2.397870	-5.106245	0.453399
H	2.435469	-4.662847	1.452125
H	1.395104	-4.991875	0.035004
H	2.641392	-6.168705	0.528037
C	5.881362	-2.102534	-3.707567
C	4.579440	-2.583026	-3.437362
C	3.495334	-2.381870	-4.327887
C	3.698764	-1.591746	-5.461621
C	4.945847	-1.031305	-5.691361
C	6.013652	-1.290889	-4.849094
H	2.876908	-1.389828	-6.137915
H	6.967711	-0.837909	-5.080090
O	4.308591	-3.298300	-2.258195
C	2.123258	-3.044472	-4.114678
H	2.018671	-3.245257	-3.046761
C	2.031547	-4.416555	-4.802795
C	1.992925	-5.601016	-4.025513
C	1.953717	-4.507575	-6.194962
C	1.615164	-6.839991	-4.618720
C	1.756735	-5.745118	-6.785747
H	2.046490	-3.619562	-6.810286
C	1.530657	-6.882863	-6.017057
H	1.293158	-7.809014	-6.523476
O	2.328512	-5.539500	-2.715392
C	0.933932	-2.125991	-4.471646
C	-0.249273	-2.623668	-5.035356
C	0.959545	-0.766706	-4.122880
C	-1.352244	-1.799211	-5.266033
H	-0.327888	-3.671501	-5.298902
C	-0.132946	0.072582	-4.336877
H	1.841892	-0.344983	-3.655478
C	-1.284872	-0.453503	-4.917985
H	-2.255704	-2.203852	-5.710124
H	-0.098313	1.112594	-4.030401
Cl	-2.672542	0.589729	-5.204184
Al	3.959379	-5.182544	-2.094880
C	7.182245	-2.337464	-2.883152
C	7.494203	-1.065108	-2.060214
H	7.562097	-0.176739	-2.696648
H	6.723670	-0.887379	-1.305740
H	8.451630	-1.183555	-1.537953
C	8.365579	-2.602266	-3.852325
H	9.261064	-2.842985	-3.269251
H	8.155074	-3.450732	-4.514252
H	8.617852	-1.742065	-4.478105
C	7.151125	-3.545370	-1.922326
H	6.485815	-3.389220	-1.074892
H	6.870123	-4.473342	-2.427644
H	8.158272	-3.686406	-1.512886
C	1.276839	-8.090886	-3.773108
C	0.241505	-7.715496	-2.684701
H	-0.013548	-8.602338	-2.091391
H	0.626316	-6.947219	-2.012533
H	-0.681596	-7.341553	-3.142682
C	2.539634	-8.688460	-3.110729
H	3.246575	-9.037024	-3.874378
H	3.055772	-7.974551	-2.466993
H	2.265417	-9.558622	-2.500934
C	0.643187	-9.206113	-4.632634
H	1.339231	-9.607763	-5.378518
H	0.351952	-10.039096	-3.983147
H	-0.257015	-8.861146	-5.153424
O	5.001830	-6.440615	-1.487817
C	5.262880	-6.923887	-0.194358
H	6.278670	-7.341196	-0.153711
H	5.196914	-6.140248	0.573220
H	4.565224	-7.730449	0.082030
C	5.397477	-6.689992	-7.051888
C	5.924333	-7.423747	-4.374784
C	6.899202	-6.652986	-7.337088
C	7.377811	-7.542117	-4.935629
C	7.753389	-6.562075	-6.060898
H	4.790782	-6.343998	-7.889722
H	7.148122	-7.558949	-7.904826
H	5.300724	-8.236037	-4.766602
H	7.534631	-8.573154	-5.273266
H	5.056008	-7.693468	-6.785952
H	5.902389	-7.497828	-3.286153
H	7.134157	-5.799872	-7.982994
H	8.072555	-7.381121	-4.104849
H	8.804386	-6.721562	-6.327433
H	7.699061	-5.536651	-5.673153
C	5.226866	-6.129667	-4.713988
O	4.813620	-5.330209	-3.864720
O	5.037944	-5.781820	-5.972728
Br	-0.468724	3.504506	-1.492053
Br	4.233407	2.665986	4.099491
Br	1.802005	-5.900289	-8.700350
Br	5.195512	0.144417	-7.181083

148
IV-Br
C	0.415658	-0.888442	0.267566
C	1.746219	-1.141002	-0.158904
C	2.608762	-0.078046	-0.518951
C	2.106612	1.224691	-0.581627
C	0.776291	1.457999	-0.269834
C	-0.046894	0.430251	0.176191
H	2.749369	2.046306	-0.875680
H	-1.062779	0.672112	0.455038
O	2.191600	-2.421834	-0.209676
C	4.109608	-0.346238	-0.673116
H	4.224596	-1.340660	-1.128484
C	4.731654	-0.392560	0.729225
C	5.087508	-1.604977	1.364919
C	4.889064	0.819854	1.411530
C	5.669617	-1.591015	2.666114
C	5.428471	0.830315	2.683666
H	4.590414	1.748880	0.939485
C	5.822379	-0.353472	3.298822
H	6.250179	-0.296012	4.289715
O	4.902118	-2.799129	0.734144
C	4.850561	0.561895	-1.667945
C	6.178850	0.957862	-1.461928
C	4.250824	0.903802	-2.889470
C	6.880489	1.682165	-2.427878
H	6.683003	0.702856	-0.536747
C	4.936071	1.619825	-3.869103
H	3.226687	0.605782	-3.087542
C	6.252370	2.008398	-3.626728
H	7.905107	1.989813	-2.247056
H	4.462231	1.848294	-4.817060
Cl	7.131245	2.916518	-4.849886
Al	3.642782	-3.350289	-0.327820
C	-0.472996	-1.982619	0.904608
C	-0.704614	-3.177881	-0.047274
H	-1.211635	-2.853853	-0.960619
H	0.230212	-3.661638	-0.331444
H	-1.344580	-3.920973	0.445994
C	-1.865878	-1.443110	1.293444
H	-2.446602	-2.250741	1.753020
H	-1.807975	-0.627674	2.022829
H	-2.427687	-1.089991	0.421501
C	0.211032	-2.465837	2.207373
H	1.213575	-2.853946	2.011569
H	0.303421	-1.645070	2.927563
H	-0.383381	-3.260910	2.675311
C	6.150994	-2.877586	3.373245
C	7.266639	-3.537347	2.529201
H	7.629626	-4.444692	3.028502
H	6.908029	-3.805657	1.534233
H	8.117624	-2.855593	2.416395
C	4.977357	-3.864315	3.575192
H	4.182542	-3.406175	4.175684
H	4.553563	-4.178458	2.621588
H	5.326332	-4.758533	4.107166
C	6.741975	-2.591509	4.770277
H	6.005936	-2.144548	5.448079
H	7.069460	-3.535964	5.219372
H	7.615333	-1.931662	4.724879
O	3.160069	-5.101945	-0.098662
C	2.581193	-5.682487	1.083684
H	2.148594	-4.887690	1.694023
H	1.785328	-6.370949	0.791481
H	3.354529	-6.209128	1.645168
C	5.624033	-2.873669	-3.625839
C	4.359170	-3.331644	-3.167808
C	3.169997	-3.097324	-3.891336
C	3.222318	-2.295192	-5.036658
C	4.429023	-1.755849	-5.438569
C	5.605722	-2.059090	-4.769414
H	2.320928	-2.094493	-5.602010
H	6.525215	-1.644191	-5.152869
O	4.237207	-4.036588	-1.948971
C	1.851381	-3.820439	-3.575539
H	1.906394	-4.213517	-2.558361
C	1.777484	-5.025538	-4.523002
C	2.340594	-6.269123	-4.156480
C	1.217915	-4.858771	-5.794715
C	2.295486	-7.367442	-5.066832
C	1.191318	-5.918684	-6.680729
H	0.789101	-3.906148	-6.080414
C	1.715442	-7.153743	-6.321850
H	1.666600	-7.957139	-7.042652
O	2.897383	-6.422781	-2.929328
C	0.590609	-2.941648	-3.616991
C	-0.673863	-3.536824	-3.753551
C	0.636115	-1.554595	-3.436325
C	-1.843133	-2.779034	-3.742510
H	-0.752617	-4.611385	-3.881994
C	-0.523619	-0.777040	-3.413045
H	1.590181	-1.059117	-3.302934
C	-1.758416	-1.397194	-3.575785
H	-2.810108	-3.256316	-3.862054
H	-0.463504	0.295033	-3.259823
Cl	-3.229456	-0.432622	-3.562112
Al	3.893611	-5.916698	-1.606725
C	7.014044	-3.295501	-3.072555
C	8.136957	-2.356697	-3.577181
H	8.296059	-2.423415	-4.658066
H	7.943470	-1.310100	-3.316815
H	9.078765	-2.650978	-3.102524
C	7.315204	-4.717873	-3.608649
H	8.321647	-5.025824	-3.297726
H	6.612747	-5.458348	-3.219249
H	7.278696	-4.738327	-4.703695
C	7.110279	-3.295663	-1.534023
H	6.824206	-2.328073	-1.111118
H	6.499694	-4.071809	-1.078992
H	8.150363	-3.486003	-1.243760
C	2.872354	-8.759928	-4.735078
C	2.184799	-9.328673	-3.473155
H	2.594564	-10.318824	-3.236019
H	2.327404	-8.674870	-2.614037
H	1.108376	-9.446767	-3.645027
C	4.401716	-8.650586	-4.539098
H	4.881736	-8.308464	-5.463235
H	4.665701	-7.951211	-3.745442
H	4.822916	-9.633417	-4.290187
C	2.639028	-9.783827	-5.867350
H	3.136673	-9.496322	-6.799924
H	3.054949	-10.750752	-5.562197
H	1.574026	-9.935454	-6.075711
O	5.615775	-7.418904	0.799919
C	6.939907	-7.001675	1.134723
H	7.225732	-6.113551	0.564272
H	6.919354	-6.760757	2.198531
H	7.671611	-7.800891	0.962634
C	3.237485	-8.812334	0.124187
C	6.175639	-8.833804	-1.142283
C	3.731733	-10.247584	-0.030096
C	6.322496	-10.096462	-0.267638
C	5.111939	-10.505940	0.596396
H	2.202092	-8.725209	-0.214600
H	2.986062	-10.872320	0.480482
H	7.169880	-8.457007	-1.406107
H	7.189428	-9.990219	0.395271
H	3.294120	-8.507091	1.173787
H	5.693334	-9.079545	-2.090912
H	3.707620	-10.540206	-1.086515
H	6.571957	-10.920455	-0.948124
H	5.154007	-9.979182	1.556752
H	5.205259	-11.573778	0.828599
C	5.393061	-7.645181	-0.572459
O	5.550428	-6.519003	-1.336979
O	3.944600	-7.840037	-0.680802
Br	0.062695	3.228682	-0.429835
Br	5.649016	2.491923	3.610236
Br	0.417157	-5.690640	-8.417349
Br	4.485811	-0.585274	-6.948199

148
TS-1-Br
C	2.482628	-1.708340	-2.889552
C	2.183041	-0.921861	-1.745073
C	2.959105	-1.030387	-0.566386
C	3.951687	-2.010474	-0.482055
C	4.178907	-2.845733	-1.564459
C	3.480265	-2.682469	-2.755349
H	4.537052	-2.120573	0.423207
H	3.727745	-3.327360	-3.587041
O	1.145038	-0.050716	-1.795013
C	2.807860	0.020786	0.539052
H	1.742892	0.285189	0.606316
C	3.574325	1.283383	0.122818
C	2.916590	2.446273	-0.343839
C	4.973395	1.250614	0.159251
C	3.664007	3.609579	-0.688697
C	5.699598	2.370048	-0.203416
H	5.485728	0.348956	0.475446
C	5.057896	3.536908	-0.606528
H	5.667022	4.391629	-0.865628
O	1.562177	2.478176	-0.454288
C	3.115461	-0.486572	1.957700
C	3.826429	0.266495	2.900215
C	2.562340	-1.705620	2.380534
C	4.000707	-0.186501	4.210748
H	4.255191	1.222068	2.621784
C	2.714888	-2.169556	3.684655
H	1.991204	-2.306767	1.680175
C	3.443374	-1.402755	4.593330
H	4.564137	0.404657	4.925004
H	2.247055	-3.096717	3.996782
Cl	3.652702	-1.974898	6.243865
Al	0.415497	1.259920	-0.936626
C	1.832042	-1.447393	-4.268740
C	0.292181	-1.574222	-4.230562
H	-0.008987	-2.586601	-3.946912
H	-0.157654	-0.875119	-3.525536
H	-0.115004	-1.370762	-5.229437
C	2.335107	-2.436203	-5.341940
H	1.850352	-2.204538	-6.296953
H	3.416950	-2.365710	-5.499832
H	2.087605	-3.473785	-5.091270
C	2.234804	-0.024850	-4.730785
H	1.920352	0.733929	-4.009943
H	3.321557	0.054070	-4.848497
H	1.772272	0.204040	-5.699405
C	2.984118	4.921723	-1.142081
C	2.034971	5.435639	-0.032967
H	1.553250	6.368450	-0.354669
H	1.261728	4.701658	0.200671
H	2.594055	5.648584	0.885651
C	2.193942	4.692612	-2.451937
H	2.857517	4.338395	-3.249417
H	1.400708	3.957615	-2.312570
H	1.738870	5.633532	-2.787610
C	4.007546	6.042150	-1.422325
H	4.694043	5.781869	-2.235658
H	3.472075	6.949348	-1.724251
H	4.601541	6.291743	-0.536065
O	-0.896419	1.945017	-1.993160
C	-0.816792	2.411546	-3.349214
H	0.151611	2.131949	-3.767708
H	-1.605660	1.938840	-3.939857
H	-0.936479	3.496092	-3.375137
C	-0.783056	0.380482	2.603827
C	-1.080000	0.070042	1.245418
C	-1.445643	-1.238526	0.853781
C	-1.411017	-2.274168	1.792892
C	-1.037224	-2.001420	3.094154
C	-0.759567	-0.704877	3.495847
H	-1.665285	-3.284699	1.499066
H	-0.510535	-0.542653	4.533050
O	-1.001463	1.033109	0.219000
C	-2.027962	-1.541004	-0.532581
H	-1.747054	-0.733118	-1.210174
C	-3.556212	-1.500960	-0.405643
C	-4.285456	-0.338082	-0.742186
C	-4.224460	-2.629701	0.082884
C	-5.714079	-0.362812	-0.707661
C	-5.600961	-2.619886	0.196156
H	-3.667542	-3.518660	0.352903
C	-6.335793	-1.513175	-0.211244
H	-7.413022	-1.564269	-0.143911
O	-3.629899	0.776968	-1.148715
C	-1.514150	-2.835989	-1.185807
C	-2.271051	-3.480522	-2.176705
C	-0.249333	-3.361962	-0.894135
C	-1.802391	-4.619963	-2.828912
H	-3.249314	-3.095282	-2.443574
C	0.240476	-4.499936	-1.537223
H	0.380229	-2.878763	-0.156069
C	-0.547269	-5.127628	-2.497792
H	-2.407166	-5.109392	-3.585051
H	1.225809	-4.884544	-1.297309
Cl	0.049330	-6.570053	-3.310642
Al	-2.416098	2.002665	-0.901922
C	-0.615982	1.790887	3.239529
C	0.129361	1.727822	4.597290
H	-0.448047	1.229369	5.382073
H	1.101433	1.230394	4.510755
H	0.307415	2.751006	4.945141
C	-2.038947	2.339474	3.515779
H	-1.970756	3.323286	3.999068
H	-2.614734	2.454703	2.595686
H	-2.587515	1.671515	4.189527
C	0.172953	2.789179	2.373142
H	1.181045	2.422446	2.160065
H	-0.325040	3.010833	1.434129
H	0.278229	3.731064	2.925885
C	-6.590312	0.793012	-1.238998
C	-6.269847	1.011297	-2.737092
H	-6.835536	1.866462	-3.128961
H	-5.206493	1.194751	-2.895015
H	-6.553396	0.127393	-3.320289
C	-6.348793	2.083228	-0.426678
H	-6.570404	1.918712	0.634283
H	-5.322351	2.432616	-0.506212
H	-7.011280	2.882476	-0.785742
C	-8.099945	0.483051	-1.144292
H	-8.433733	0.354731	-0.108395
H	-8.661347	1.324575	-1.566012
H	-8.378517	-0.412248	-1.710749
O	-3.118702	3.476833	-1.809468
C	-3.990637	3.789705	-2.866395
H	-3.707341	4.753133	-3.315588
H	-3.943061	3.026272	-3.652707
H	-5.032171	3.850817	-2.524858
C	-4.813326	5.932807	0.094651
C	-2.092424	5.529008	-0.441399
C	-4.310748	6.980008	1.112690
C	-1.785116	6.441184	0.775908
C	-2.956521	6.633769	1.755401
H	-5.885253	5.758124	0.195104
H	-4.255682	7.951770	0.605474
H	-2.570970	6.106839	-1.236593
H	-1.455438	7.411229	0.384743
H	-4.620231	6.232870	-0.938135
H	-1.168729	5.119857	-0.852526
H	-5.050299	7.087906	1.913621
H	-0.937650	6.021009	1.327427
H	-2.696071	7.426358	2.466037
H	-3.078819	5.721607	2.350973
C	-2.984830	4.369652	-0.061104
O	-2.478088	3.286944	0.427415
O	-4.235071	4.619832	0.317495
Br	-6.514697	-4.159178	0.878855
Br	-0.898536	-3.425527	4.363336
Br	5.501373	-4.226268	-1.430735
Br	7.613729	2.323631	-0.141099

148
TS-2-Br
C	0.482191	-0.760955	0.329633
C	1.791068	-1.067372	-0.132556
C	2.686349	-0.036854	-0.505990
C	2.240598	1.287713	-0.536871
C	0.932872	1.576305	-0.181767
C	0.076265	0.578038	0.268307
H	2.911000	2.083731	-0.839391
H	-0.919171	0.860267	0.580950
O	2.182949	-2.363601	-0.202242
C	4.170751	-0.359276	-0.713137
H	4.236602	-1.358220	-1.167524
C	4.847865	-0.422921	0.663374
C	5.160022	-1.647598	1.301773
C	5.100029	0.784732	1.325239
C	5.797142	-1.651675	2.577219
C	5.695763	0.778474	2.572363
H	4.832052	1.724750	0.856760
C	6.049859	-0.418524	3.185805
H	6.523817	-0.373456	4.156268
O	4.876590	-2.835414	0.706306
C	4.889758	0.526794	-1.743778
C	6.222455	0.929783	-1.588497
C	4.248047	0.849710	-2.949450
C	6.886653	1.647816	-2.585769
H	6.761049	0.687029	-0.679695
C	4.895100	1.558534	-3.959328
H	3.220452	0.540252	-3.111017
C	6.216097	1.958806	-3.765153
H	7.915312	1.962015	-2.443339
H	4.388090	1.770887	-4.893750
Cl	7.047190	2.861720	-5.025634
Al	3.595617	-3.352428	-0.349609
C	-0.431762	-1.816584	0.996042
C	-0.714185	-3.024999	0.075345
H	-1.240467	-2.708015	-0.829070
H	0.201413	-3.532342	-0.227437
H	-1.355483	-3.743828	0.601734
C	-1.803015	-1.229876	1.394142
H	-2.405374	-2.015813	1.863512
H	-1.713947	-0.412609	2.118249
H	-2.360388	-0.864185	0.524545
C	0.260311	-2.289118	2.298720
H	1.255174	-2.694460	2.098055
H	0.375364	-1.457288	3.002797
H	-0.339868	-3.066602	2.788754
C	6.211478	-2.958868	3.290544
C	7.220327	-3.740718	2.415281
H	7.551411	-4.644691	2.944022
H	6.783531	-4.036349	1.460816
H	8.109179	-3.130619	2.216846
C	4.965810	-3.828925	3.580036
H	4.241925	-3.281112	4.194629
H	4.473859	-4.136300	2.656887
H	5.258034	-4.729315	4.137482
C	6.898275	-2.688696	4.646344
H	6.238334	-2.171068	5.351557
H	7.178854	-3.644890	5.102733
H	7.814551	-2.098691	4.534305
O	3.037821	-5.071263	-0.072740
C	2.366176	-5.563168	1.095937
H	1.918498	-4.723260	1.629667
H	1.571980	-6.249713	0.796077
H	3.076876	-6.076548	1.746261
C	5.474210	-2.906519	-3.666549
C	4.239849	-3.400045	-3.157531
C	3.024138	-3.202936	-3.848349
C	3.012157	-2.405800	-4.998306
C	4.187631	-1.832883	-5.442747
C	5.394209	-2.099597	-4.812435
H	2.087486	-2.240856	-5.537306
H	6.288179	-1.661295	-5.228796
O	4.171275	-4.088399	-1.932551
C	1.747682	-3.985825	-3.500987
H	1.849250	-4.385381	-2.489951
C	1.732354	-5.176838	-4.468823
C	2.453634	-6.355349	-4.164319
C	1.115375	-5.035009	-5.716375
C	2.563562	-7.391266	-5.140529
C	1.207134	-6.049507	-6.650431
H	0.561721	-4.134194	-5.951461
C	1.924834	-7.204892	-6.371506
H	1.980800	-7.967189	-7.135346
O	3.022508	-6.506881	-2.946880
C	0.447094	-3.169902	-3.505985
C	-0.789955	-3.827905	-3.599751
C	0.430388	-1.779915	-3.342524
C	-1.994319	-3.127944	-3.570936
H	-0.817335	-4.906927	-3.713797
C	-0.765416	-1.059496	-3.306471
H	1.362208	-1.237254	-3.234156
C	-1.972255	-1.740538	-3.432237
H	-2.939679	-3.653035	-3.658031
H	-0.753717	0.017121	-3.176180
Cl	-3.487605	-0.846381	-3.403798
Al	3.820107	-6.047213	-1.474745
C	6.894203	-3.284388	-3.160167
C	7.981728	-2.348025	-3.740459
H	8.092513	-2.443103	-4.825449
H	7.788815	-1.296761	-3.500036
H	8.947261	-2.619212	-3.300371
C	7.199423	-4.715776	-3.668299
H	8.211187	-5.012304	-3.362779
H	6.501807	-5.449792	-3.261574
H	7.150331	-4.757811	-4.762304
C	7.050602	-3.227734	-1.627953
H	6.797577	-2.236294	-1.238964
H	6.444225	-3.970053	-1.117245
H	8.098336	-3.422565	-1.368973
C	3.356983	-8.692053	-4.897252
C	2.727398	-9.462117	-3.716275
H	3.279837	-10.392991	-3.532541
H	2.737150	-8.861961	-2.806952
H	1.688976	-9.730707	-3.944246
C	4.842894	-8.363344	-4.619306
H	5.286552	-7.845044	-5.477271
H	4.968641	-7.729274	-3.741063
H	5.410751	-9.289251	-4.460809
C	3.334521	-9.637364	-6.117625
H	3.786186	-9.180405	-7.005144
H	3.914893	-10.536490	-5.881402
H	2.319937	-9.961934	-6.373847
O	5.735439	-6.675692	0.940749
C	6.082948	-7.426480	2.115625
H	7.168492	-7.540461	2.189520
H	5.727786	-6.823854	2.950994
H	5.597214	-8.403423	2.130313
C	3.104152	-8.597812	0.197613
C	6.584649	-8.458507	-0.560038
C	3.446186	-10.056081	-0.107576
C	5.862842	-9.733698	-1.036102
C	4.934661	-10.429050	-0.012970
H	2.037915	-8.430286	-0.010662
H	2.872698	-10.685609	0.587382
H	7.183138	-8.700754	0.323341
H	6.663667	-10.430845	-1.312275
H	3.250903	-8.396138	1.271995
H	7.287290	-8.147406	-1.341172
H	3.091174	-10.300369	-1.113615
H	5.311991	-9.516008	-1.954106
H	5.307077	-10.268105	1.009437
H	5.005791	-11.511798	-0.174696
C	5.765545	-7.204106	-0.290093
O	5.629352	-6.326564	-1.227361
O	3.881859	-7.695257	-0.561539
Br	0.303958	3.384326	-0.270181
Br	6.048999	2.435230	3.467023
Br	0.348586	-5.859298	-8.352519
Br	4.162098	-0.671793	-6.962351
