51
fac-[Re(CO)3(beta-GluP)(HIm)]+ (1) - structure A
C	-1.97511	-1.29606	1.789039
C	-2.7582	        -1.84109	2.807333
C	-4.14651	-1.82732	2.674606
C	-4.7023	        -1.26621	1.526697
C	-3.85862	-0.73945	0.547979
N	-2.52075	-0.74947	0.667621
H	-4.7785	        -2.24912	3.448998
H	-2.28097	-2.27246	3.680987
H	-5.77561	-1.23533	1.376481
H	-4.25967	-0.3043	        -0.35984
C	-0.51865	-1.28294	1.84763
H	-0.02671	-1.72777	2.712476
N	0.163407	-0.76917	0.880765
C	1.625811	-0.83959	0.994987
C	2.242104	-1.70674	-0.12675
C	2.285366	0.550275	1.01379
H	1.883411	-1.34722	1.931847
C	3.809607	0.385641	1.065366
H	2.038464	1.101412	0.098454
C	4.301616	-0.52593	-0.0675
H	4.06878	        -0.09478	2.022134
H	4.059294	-0.07026	-1.04032
O	3.634589	-1.78822	0.074998
O	1.895792	1.289275	2.168328
O	4.440676	1.651004	0.952249
H	1.19104	        1.90339	        1.92648
H	4.14711	        2.181036	1.706919
C	5.81342	        -0.77685	-0.02485
O	6.539005	0.354725	-0.44697
H	6.262316	1.098755	0.108463
H	6.096376	-1.11262	0.986516
H	6.045371	-1.59123	-0.71738
O	1.682208	-2.97162	-0.01013
H	2.103076	-3.55316	-0.65972
H	2.046821	-1.25751	-1.11538
C	0.357267	0.631536	-1.97855
O	1.212263	1.041183	-2.64537
C	-2.37348	0.563191	-2.11815
O	-3.2039	        0.913815	-2.84597
C	-0.97305	-1.75903	-1.68948
O	-0.93274	-2.79216	-2.20275
Re	-1.05465	-0.01889	-0.8341
C	-1.225	        2.262424	1.557828
C	-1.19043	3.154264	-0.42224
C	-1.27727	3.619063	1.74001
H	-1.24119	1.484284	2.303332
N	-1.2551	        4.162532	0.47526
H	-1.15677	3.302764	-1.49059
H	-1.33667	4.223401	2.631331
H	-1.28349	5.147262	0.247965
N	-1.16844	1.981079	0.201611

51
fac-[Re(CO)3(beta-GluP)(HIm)]+ (1)- Structure B
C	1.79505	        -1.45163	1.743858
C	2.530557	-2.09956	2.737039
C	3.870039	-2.40441	2.497912
C	4.424813	-2.05473	1.268666
C	3.629637	-1.40897	0.321303
N	2.34053	        -1.10767	0.54576
H	4.463952	-2.90938	3.252395
H	2.053639	-2.36017	3.675956
H	5.458718	-2.27941	1.031721
H	4.029462	-1.13264	-0.64734
C	0.380821	-1.13989	1.906877
H	-0.12527	-1.49012	2.806413
N	-0.25893	-0.50089	0.986841
C	-1.71343	-0.36882	1.178001
C	-2.19095	1.096489	1.20884
C	-2.49295	-1.16621	0.110056
H	-1.97756	-0.78229	2.158311
C	-3.99971	-0.95152	0.310483
H	-2.23639	-0.80173	-0.89142
C	-4.33466	0.544273	0.325598
H	-4.28173	-1.37272	1.288166
H	-4.05287	1.000608	-0.63588
O	-3.58343	1.134949	1.398758
O	-2.20506	-2.55221	0.236212
O	-4.72507	-1.57629	-0.73511
H	-1.77015	-2.86454	-0.56785
H	-4.55324	-2.52698	-0.67735
C	-5.82075	0.831504	0.569416
O	-6.59405	0.552235	-0.57366
H	-6.42376	-0.36942	-0.81984
H	-6.15617	0.274028	1.459579
H	-5.93372	1.897578	0.788086
O	-1.59348	1.70563	        2.317644
H	-2.0739	        2.530838	2.483081
H	-1.93178	1.616454	0.270577
C	-0.2951	        1.0522	        -1.81592
O	-1.05949	1.709982	-2.38163
C	2.260429	0.180348	-2.25474
O	3.071161	0.283082	-3.07722
Re	0.979648	-0.02456	-0.82864
C	0.308075	-1.63441	-1.64269
O	-0.12946	-2.60895	-2.09964
C	1.38011	        2.412277	1.363159
C	2.811078	2.538896	-0.27268
C	2.159422	3.509472	1.605217
H	0.534859	2.044434	1.924488
N	3.057958	3.570375	0.561544
H	3.365697	2.360449	-1.18047
H	2.14928	        4.235546	2.40227
H	3.77085	        4.273565	0.426741
N	1.796548	1.809416	0.185194

51
fac-[Re(CO)3(alpha-GluP)(HIm)]+ (1) - structure A
C	-1.65297	-0.59711	2.257903
C	-2.28218	-0.70575	3.499547
C	-3.65708	-0.93009	3.544954
C	-4.35324	-1.04485	2.343208
C	-3.66007	-0.92229	1.138825
N	-2.33643	-0.69957	1.086392
H	-4.1708		-1.02001	4.496217
H	-1.69676	-0.61941	4.40895
H	-5.42152	-1.2295		2.325591
H	-4.17244	-1.00923	0.187889
C	-0.21189	-0.42285	2.138682
H	0.376309	-0.42316	3.057815
N	0.354804	-0.3233		0.981874
C	1.836393	-0.29834	1.006934
C	2.473949	-1.57886	0.392825
C	2.453311	0.954639	0.37944
H	2.150121	-0.3028		2.057479
C	3.972468	0.851977	0.518348
H	2.187525	1.032282	-0.68228
C	4.489609	-0.42404	-0.15002
H	4.211338	0.779829	1.586962
H	4.188408	-0.44906	-1.20313
O	3.874331	-1.53603	0.539965
O	2.00272		2.101635	1.096263
O	4.512312	2.043294	-0.02986
H	2.662917	2.787695	0.8986
H	5.424166	2.094318	0.296696
C	6.010851	-0.55949	-0.06748
O	6.487908	0.203627	1.040446
H	7.435397	0.047453	1.137691
H	6.257266	-1.62418	0.03198
H	6.448071	-0.1919		-1.00558
O	2.082479	-1.67554	-0.94828
H	2.377252	-2.53024	-1.29396
H	2.156551	-2.45529	0.972046
Re	-1.13288	-0.35733	-0.73466
C	-0.75484	-2.23214	-1.02559
C	-2.6063		-0.46656	-1.96033
C	0.061367	0.126465	-2.18434
O	0.773139	0.44513		-3.03715
O	-3.53466	-0.54048	-2.65335
O	-0.54098	-3.35735	-1.19415
C	-2.83691	2.411247	-0.68911
C	-0.87923	2.740946	0.206816
C	-2.79166	3.729131	-0.33453
H	-3.63408	1.874046	-1.17676
N	-1.54794	3.916104	0.230605
H	0.13041		2.60769		0.579561
H	-3.51008	4.526318	-0.43796
H	-1.18245	4.786132	0.589794
N	-1.63892	1.799958	-0.34681

51
fac-[Re(CO)3(alpha-GluP)(HIm)]+ (1) - structure B
C	1.699401	-1.74427	1.609946
C	2.360773	-2.56678	2.52322
C	3.730323	-2.77984	2.373595
C	4.388803	-2.16179	1.312413
C	3.662785	-1.35538	0.435549
N	2.343339	-1.14463	0.572975
H	4.268792	-3.41745	3.066726
H	1.804291	-3.0321		3.330038
H	5.451886	-2.30058	1.150604
H	4.143776	-0.87092	-0.40595
C	0.267194	-1.48882	1.692987
H	-0.30225	-2.00631	2.466448
N	-0.30819	-0.69416	0.855061
C	-1.77389	-0.57285	0.985244
C	-2.2458		0.833425	1.43394
C	-2.48353	-1.03221	-0.29328
H	-2.10162	-1.25491	1.779074
C	-3.98957	-0.88579	-0.08756
H	-2.18443	-0.40161	-1.14115
C	-4.32257	0.567339	0.269521
H	-4.29236	-1.51752	0.756296
H	-3.95173	1.238696	-0.51464
O	-3.64751	0.879726	1.512296
O	-2.11779	-2.38032	-0.50815
O	-4.61285	-1.31287	-1.28698
H	-2.70359	-2.71156	-1.20597
H	-5.532		-1.5172		-1.06127
C	-5.81939	0.806048	0.444246
O	-6.42667	-0.38793	0.927986
H	-7.35504	-0.20642	1.119438
H	-5.95791	1.648391	1.134917
H	-6.2388		1.090563	-0.53086
O	-1.71863	1.790802	0.552468
H	-2.05705	2.656617	0.822208
H	-1.90797	1.016473	2.463787
Re	1.065573	0.074416	-0.77092
C	0.632608	-1.45754	-1.88264
C	-0.16197	1.181953	-1.78322
C	2.477228	0.537793	-1.98252
O	3.373349	0.807841	-2.67135
O	-0.87337	1.852681	-2.39993
O	0.406755	-2.36395	-2.56144
C	1.394025	1.983059	1.89983
C	2.220893	2.918792	0.126091
C	1.873769	3.201691	2.293386
H	0.906517	1.229025	2.494439
N	2.392088	3.779186	1.154241
H	2.537967	3.121963	-0.88493
H	1.891954	3.693794	3.252574
H	2.828773	4.687867	1.090222
N	1.615623	1.813211	0.545264

51
fac-[Re(CO)3(beta-GluP)(HIn)]+ (2) - structure A
C	-1.16951	-1.70000	2.092826
C	-1.82528	-2.15358	3.237541
C	-3.06777	-2.77298	3.105442
C	-3.60673	-2.92148	1.829617
C	-2.89401	-2.44433	0.728796
N	-1.70002	-1.84249	0.848203
H	-3.59879	-3.13598	3.979029
H	-1.36241	-2.02381	4.210065
H	-4.5655		-3.40337	1.674491
H	-3.28347	-2.55221	-0.27674
C	0.14821		-1.08005	2.149399
H	0.652893	-1.02395	3.11388
N	0.712763	-0.64871	1.073669
C	2.098144	-0.16188	1.208376
C	3.071396	-1.02956	0.37369
C	2.246615	1.317617	0.845176
H	2.413507	-0.28394	2.251262
C	3.727794	1.707947	0.899098
H	1.886184	1.496219	-0.1785
C	4.548898	0.782439	-0.00989
H	4.087049	1.574053	1.927761
H	4.166331	0.831432	-1.04174
O	4.389323	-0.54024	0.519643
O	1.489931	2.077222	1.777151
O	3.818865	3.088195	0.516339
H	1.708344	3.005		1.597502
H	4.333985	3.56107		1.18211
C	6.038292	1.131477	-0.05851
O	6.278346	2.222089	-0.92368
H	5.650212	2.922623	-0.69787
H	6.413841	1.311538	0.963176
H	6.583791	0.272366	-0.45853
O	2.995628	-2.31304	0.891744
H	3.589172	-2.88733	0.386952
H	2.796614	-0.99469	-0.69376
C	0.638418	-0.03161	-2.05722
O	1.3187		0.549178	-2.79135
C	-1.71558	-1.41518	-2.20552
O	-2.50263	-1.68259	-3.017
C	0.464505	-2.63189	-1.1247
O	1.01895		-3.62306	-1.33427
Re	-0.4882		-0.97186	-0.79372
C	-3.31853	2.384122	-0.5869
C	-2.4894		2.821372	0.476562
C	-2.8009		4.015538	1.16214
C	-3.91631	4.723551	0.758786
C	-4.72951	4.269483	-0.31181
C	-4.45339	3.101408	-1.00111
C	-1.46247	1.846022	0.569413
H	-2.18032	4.364973	1.980978
H	-4.18185	5.646133	1.264163
H	-5.59497	4.858671	-0.59829
H	-5.0799		2.76198		-1.81905
H	-3.03509	0.67426		-1.8476
H	-0.60285	1.820027	1.226082
N	-1.64037	0.894835	-0.34479
N	-2.77754	1.213731	-1.03599

51
fac-[Re(CO)3(beta-GluP)(HIn)]+ (2)- Structure B
C	0.982778	-1.73957	2.077655
C	1.568361	-2.2891		3.218489
C	2.718485	-3.06601	3.08199
C	3.237926	-3.27069	1.805806
C	2.598521	-2.69167	0.70886
N	1.494157	-1.9385		0.832619
H	3.193679	-3.50542	3.952644
H	1.123787	-2.1091		4.191556
H	4.124973	-3.87366	1.64742
H	2.9738		-2.8397		-0.2969
C	-0.23953	-0.94832	2.139514
H	-0.74133	-0.8464		3.101654
N	-0.72964	-0.41525	1.07212
C	-2.03819	0.245177	1.214014
C	-2.01243	1.733996	0.814547
C	-3.13234	-0.50371	0.42416
H	-2.32453	0.231872	2.27208
C	-4.46309	0.250922	0.554164
H	-2.87162	-0.53489	-0.64021
C	-4.29621	1.716379	0.135348
H	-4.76852	0.232555	1.611997
H	-3.97977	1.770829	-0.91774
O	-3.29206	2.288994	0.989278
O	-3.28957	-1.8156		0.948465
O	-5.44944	-0.35353	-0.26552
H	-3.08349	-2.46332	0.26234
H	-5.5995		-1.24743	0.073458
C	-5.57931	2.541599	0.287703
O	-6.50921	2.24004		-0.72561
H	-6.67107	1.28515		-0.69496
H	-5.98747	2.393207	1.30112
H	-5.32086	3.600192	0.189732
O	-1.13966	2.38522		1.692397
H	-1.30175	3.336588	1.603747
H	-1.69771	1.856158	-0.23611
C	1.558473	-1.5172		-2.21986
O	2.286247	-1.907		-3.03533
C	-0.54796	0.223339	-2.06126
O	-1.12184	0.905577	-2.79656
C	-0.7965		-2.3552		-1.11207
O	-1.55677	-3.21841	-1.26737
Re	0.417907	-0.89129	-0.79963
C	3.721262	2.001128	-0.56428
C	2.961526	2.549498	0.499597
C	3.443698	3.678959	1.196283
C	4.653936	4.21559		0.802561
C	5.395514	3.653179	-0.2688
C	4.952238	2.54435		-0.96863
C	1.800137	1.738532	0.580182
H	2.877598	4.111143	2.015037
H	5.051398	5.084775	1.315915
H	6.340283	4.109208	-0.54748
H	5.525252	2.121804	-1.78705
H	3.188504	0.368408	-1.84536
H	0.942684	1.835871	1.231501
N	1.837805	0.778143	-0.34097
N	3.014409	0.926989	-1.0246

51
fac-[Re(CO)3(alpha-GluP)(HIn)]+ (2) - structure A
C	-1.01193	-1.35658	2.313281
C	-1.57841	-1.59794	3.565921
C	-2.83123	-2.20507	3.637224
C	-3.46964	-2.55623	2.449612
C	-2.84486	-2.28249	1.232693
N	-1.64121	-1.69168	1.155151
H	-3.29437	-2.40427	4.597785
H	-1.03952	-1.31442	4.46384
H	-4.44043	-3.03907	2.452344
H	-3.31449	-2.54663	0.292507
C	0.315637	-0.77364	2.169572
H	0.879693	-0.56651	3.080238
N	0.82306		-0.54929	1.003935
C	2.224074	-0.06678	1.005061
C	3.224017	-1.07913	0.377001
C	2.388043	1.323037	0.383547
H	2.540751	0.02815		2.050391
C	3.863662	1.712777	0.468286
H	2.071346	1.321166	-0.6678
C	4.737141	0.665248	-0.22646
H	4.150231	1.726664	1.527301
H	4.422382	0.539431	-1.26857
O	4.536986	-0.58276	0.47769
O	1.614791	2.242875	1.144305
O	3.976076	3.009065	-0.09469
H	1.965206	3.119075	0.91355
H	4.827511	3.358741	0.209767
C	6.222639	1.024075	-0.2014
O	6.478421	1.872174	0.916709
H	7.429783	2.022316	0.979193
H	6.801857	0.09319		-0.15178
H	6.474654	1.53543		-1.1404
O	2.848014	-1.32389	-0.95107
H	3.4221		-2.0177		-1.30646
H	3.225803	-2.00202	0.971127
Re	-0.5941		-1.08093	-0.69483
C	0.330362	-2.76935	-0.91174
C	-1.96354	-1.67437	-1.89189
C	0.403614	-0.32197	-2.18036
O	0.981158	0.156722	-3.0575
O	-2.84096	-2.0299		-2.56885
O	0.871272	-3.78375	-1.03645
C	-2.44938	2.896476	0.197106
C	-3.45103	2.258518	-0.57621
C	-4.66975	2.882151	-0.89137
C	-4.85097	4.164631	-0.40237
C	-3.86446	4.819826	0.378601
C	-2.66669	4.202814	0.684915
C	-1.38562	1.958486	0.272533
H	-5.42906	2.38901		-1.489
H	-5.77632	4.687315	-0.62347
H	-4.06082	5.82513		0.736307
H	-1.91201	4.706354	1.280385
H	-0.41627	2.057742	0.745492
H	-3.3393		0.345511	-1.53297
N	-1.70035	0.84648		-0.38599
N	-2.96541	1.019341	-0.88308

51
fac-[Re(CO)3(alpha-GluP)(HIn)]+ (2) - structure B
C	1.077525	-1.58506	2.160139
C	1.643229	-2.04041	3.35205
C	2.794101	-2.82544	3.299294
C	3.331885	-3.13595	2.052018
C	2.713338	-2.6456		0.901421
N	1.610792	-1.87946	0.944275
H	3.253835	-3.19308	4.210522
H	1.180566	-1.78525	4.299614
H	4.217764	-3.75396	1.957504
H	3.103183	-2.87582	-0.08344
C	-0.16341	-0.82294	2.137997
H	-0.68624	-0.67884	3.084676
N	-0.66241	-0.39817	1.026077
C	-2.01736	0.189212	1.120367
C	-2.08399	1.721903	0.902037
C	-3.00139	-0.56682	0.220674
H	-2.37448	0.044746	2.147334
C	-4.38393	0.064106	0.370378
H	-2.69164	-0.48693	-0.8306
C	-4.31294	1.551877	0.015588
H	-4.69876	-0.01936	1.417338
H	-3.92589	1.673255	-1.00406
O	-3.39761	2.187952	0.948713
O	-3.00062	-1.91115	0.652974
O	-5.25848	-0.65415	-0.48189
H	-3.73114	-2.34778	0.188767
H	-6.15701	-0.5019		-0.15571
C	-5.66489	2.251393	0.104964
O	-6.42806	1.645892	1.140786
H	-7.2429		2.149073	1.260937
H	-5.4926		3.32061		0.28747
H	-6.16638	2.147847	-0.86754
O	-1.46066	2.064566	-0.33576
H	-1.79029	2.944651	-0.57675
H	-1.56992	2.228973	1.728897
Re	0.570268	-0.96896	-0.78435
C	-0.50263	-2.55812	-1.10486
C	-0.39672	-0.02011	-2.17131
C	1.837883	-1.57392	-2.09967
O	2.640652	-1.95233	-2.84499
O	-0.96896	0.540857	-3.00517
O	-1.10544	-3.51939	-1.3185
C	3.59777		2.21000		-0.04213
C	2.382501	2.939445	0.037092
C	2.357546	4.32645		0.267737
C	3.582152	4.953444	0.414655
C	4.80717		4.240702	0.339717
C	4.831456	2.878418	0.11368
C	3.197922	0.872818	-0.28869
H	1.426879	4.881129	0.324149
H	3.609614	6.024251	0.590721
H	5.738433	4.78407		0.46055
H	5.769727	2.336548	0.05252
H	3.808236	-0.00659	-0.43178
H	0.364804	2.174653	-0.224
N	1.870645	0.787943	-0.35069
N	1.374418	2.038464	-0.14524

51
fac-[Re(CO)3(beta-GluQ)(HIn)]+ (3) - structure A
Re	0.395221	-0.63321	0.920402
C	1.473055	-0.39977	2.51452
O	2.084487	-0.23827	3.483739
C	0.249332	-2.54085	1.259954
O	0.178455	-3.67426	1.462702
C	-1.11784	-0.29436	2.048155
C	-0.0081		-0.97688	-2.03156
N	-0.73185	-0.80447	-0.98112
C	-2.1857		-0.78231	-1.19367
C	-2.90105	-1.92099	-0.43259
C	-2.82182	0.573889	-0.84086
H	-2.38484	-0.97622	-2.25389
C	-4.33666	0.491272	-1.06573
H	-2.65857	0.809442	0.217176
C	-4.93697	-0.70026	-0.3055
H	-4.51484	0.332777	-2.14119
H	-4.78073	-0.56368	0.775874
O	-4.27174	-1.88702	-0.76219
O	-2.32657	1.615382	-1.67254
O	-4.96084	1.685537	-0.62369
H	-1.56501	2.025249	-1.24213
H	-4.58453	2.4103		-1.14337
C	-6.44062	-0.87293	-0.54982
O	-7.19279	0.106599	0.128155
H	-6.8581		0.972199	-0.15008
H	-6.63198	-0.88238	-1.63568
H	-6.74212	-1.84775	-0.1555
O	-2.34857	-3.11458	-0.87734
H	-2.84164	-3.8453		-0.47693
H	-2.79031	-1.79574	0.657633
C	1.438766	-1.10645	-1.93718
C	2.174999	-1.35614	-3.11488
C	3.354077	-1.2214		-0.59965
C	3.533552	-1.53888	-3.029
H	1.654337	-1.40821	-4.06454
C	4.001103	-1.18169	0.661346
C	4.161605	-1.48295	-1.76553
H	4.128446	-1.7354		-3.91595
C	5.360313	-1.38509	0.762508
H	3.421198	-1.00773	1.552899
C	5.559263	-1.68325	-1.62325
C	6.151666	-1.63584	-0.38357
H	5.828682	-1.35694	1.741175
H	6.147514	-1.88033	-2.51435
H	7.219886	-1.79382	-0.27875
N	1.990802	-1.02047	-0.71066
H	-0.46392	-1.07415	-3.01669
O	-2.03771	-0.07511	2.720229
C	1.654194	3.414209	-0.27239
C	0.457631	3.800461	0.385109
C	0.118644	5.167941	0.482552
C	0.983776	6.089016	-0.07433
C	2.176697	5.681364	-0.72642
C	2.535083	4.349379	-0.84057
C	-0.12887	2.583071	0.817881
H	-0.7907		5.481671	0.984463
H	0.755091	7.147718	-0.01393
H	2.828229	6.440576	-1.14734
H	3.449801	4.047566	-1.33938
H	2.44038		1.423783	-0.48825
H	-1.03231	2.425813	1.389751
N	0.625874	1.543229	0.458907
N	1.699449	2.049078	-0.21241

51
fac-[Re(CO)3(beta-GluQ)(HIn)]+ (3) - structure B
Re	0.194979	-0.534		-0.87609
C	-1.06529	0.344832	-2.04419
O	-1.82325	0.880433	-2.73474
C	-0.66507	-2.23474	-1.15748
O	-1.20589	-3.254		-1.2865
C	1.298723	-0.78923	-2.44095
C	-0.27621	-0.49182	2.073938
N	-0.95684	-0.25058	1.007247
C	-2.38768	0.047038	1.201238
C	-2.80079	1.462427	0.746051
C	-3.28169	-1.00765	0.515777
H	-2.60323	0.01697		2.275547
C	-4.75745	-0.64196	0.731784
H	-3.09474	-1.01268	-0.56458
C	-5.03594	0.792641	0.268876
H	-4.97035	-0.69811	1.810896
H	-4.82923	0.884724	-0.80845
O	-4.16633	1.656377	1.019752
O	-3.04115	-2.29028	1.079327
O	-5.59249	-1.52997	0.007742
H	-2.70245	-2.88274	0.395978
H	-5.45419	-2.41615	0.371378
C	-6.48144	1.240188	0.514558
O	-7.36786	0.646053	-0.4041
H	-7.25006	-0.31374	-0.34064
H	-6.75109	1.034211	1.563677
H	-6.53619	2.323083	0.368142
O	-2.07774	2.382808	1.514259
H	-2.52944	3.236465	1.431065
H	-2.61957	1.605061	-0.33168
C	1.093291	-0.98455	2.00111
C	1.830071	-1.14918	3.192901
C	2.792276	-1.9216		0.702282
C	3.09747		-1.67542	3.125376
H	1.387676	-0.85273	4.137457
C	3.282909	-2.4221		-0.53115
C	3.608453	-2.09308	1.87702
H	3.700684	-1.79673	4.020096
C	4.521647	-3.01949	-0.60397
H	2.660684	-2.36626	-1.41105
C	4.887932	-2.69708	1.760467
C	5.34172		-3.14723	0.543683
H	4.870266	-3.40662	-1.55619
H	5.492606	-2.80771	2.655495
H	6.317496	-3.61416	0.460286
N	1.55805		-1.31779	0.782933
H	-0.72639	-0.38866	3.061502
O	1.955117	-0.91358	-3.38902
C	2.980101	2.839564	-0.50381
C	1.951694	3.406863	0.290256
C	2.129774	4.687479	0.857203
C	3.316762	5.3483		0.607596
C	4.331096	4.76293		-0.19372
C	4.188596	3.50836		-0.76087
C	0.912485	2.440485	0.29582
H	1.354327	5.1378		1.468283
H	3.483405	6.335138	1.026374
H	5.246785	5.319221	-0.36789
H	4.968283	3.069729	-1.37442
H	2.954399	0.955751	-1.52813
H	-0.05544	2.477401	0.778728
N	1.264499	1.376381	-0.42268
N	2.52549		1.613744	-0.89716

51
fac-[Re(CO)3(alpha-GluQ)(HIn)]+ (3) - structure A
Re	-0.42764	-0.66973	-0.89041
C	-1.56012	-0.44289	-2.43782
O	-2.21403	-0.28174	-3.38038
C	-0.24448	-2.56827	-1.23505
O	-0.14186	-3.70101	-1.43463
C	1.050413	-0.31313	-2.07234
C	0.023221	-0.87649	2.071933
N	0.753095	-0.80664	1.011451
C	2.209397	-0.76484	1.248891
C	2.962698	-2.01009	0.711994
C	2.857586	0.539452	0.750706
H	2.370607	-0.78858	2.333149
C	4.3552		0.496794	1.073688
H	2.747278	0.641332	-0.33313
C	5.005268	-0.76583	0.500136
H	4.464818	0.471658	2.17033
H	4.917366	-0.76181	-0.59271
O	4.320207	-1.91023	1.052243
O	2.323834	1.667931	1.43413
O	5.00712		1.634298	0.533151
H	1.555872	1.996582	0.948566
H	4.589747	2.413284	0.927898
C	6.487934	-0.89775	0.865448
O	7.286109	-0.0046		0.1236
H	6.92941		0.885404	0.263093
H	6.607049	-0.7719		1.954593
H	6.814343	-1.91193	0.616611
O	2.750946	-2.10838	-0.67000
H	3.231663	-2.88396	-0.99445
H	2.607004	-2.90721	1.236325
C	-1.4243		-1.00834	1.99648
C	-2.1563		-1.14358	3.195932
C	-3.33718	-1.29329	0.681987
C	-3.51395	-1.34175	3.132298
H	-1.63432	-1.09339	4.145082
C	-3.97724	-1.43256	-0.57543
C	-4.14162	-1.4357		1.870551
H	-4.10717	-1.44457	4.036033
C	-5.33047	-1.68031	-0.65238
H	-3.39414	-1.36762	-1.47955
C	-5.53467	-1.67921	1.752084
C	-6.12225	-1.79795	0.514897
H	-5.79395	-1.79199	-1.62737
H	-6.12219	-1.77979	2.659642
H	-7.18665	-1.98953	0.428643
N	-1.97997	-1.04421	0.769169
H	0.475322	-0.88493	3.064652
O	1.917124	-0.05967	-2.79546
C	-1.68922	3.404144	0.231161
C	-0.52717	3.780841	-0.49019
C	-0.21612	5.14787		-0.65828
C	-1.07461	6.078188	-0.10632
C	-2.23334	5.679991	0.609859
C	-2.56312	4.348481	0.794665
C	0.062876	2.555548	-0.89505
H	0.667348	5.454111	-1.20865
H	-0.86694	7.136821	-0.22023
H	-2.88105	6.446048	1.024239
H	-3.45173	4.053785	1.342531
H	-2.43673	1.413708	0.5514
H	0.944155	2.388091	-1.49816
N	-0.65839	1.519328	-0.46212
N	-1.71195	2.036817	0.231726

51
fac-[Re(CO)3(alpha-GluQ)(HIn)]+ (3) - structure B
Re	0.23956		-0.52731	-0.87527
C	-1.04862	0.291495	-2.07021
O	-1.79015	0.754686	-2.82283
C	-0.52013	-2.25733	-1.23234
O	-1.00615	-3.29537	-1.42475
C	1.378005	-0.66409	-2.42877
C	-0.23374	-0.59554	2.080009
N	-0.93585	-0.3492		1.02802
C	-2.37689	-0.11597	1.26804
C	-2.81488	1.36431		1.126049
C	-3.26692	-1.05475	0.43222
H	-2.57938	-0.36331	2.316961
C	-4.73627	-0.75366	0.75642
H	-3.1065		-0.88715	-0.6375
C	-5.05895	0.725417	0.54282
H	-4.90222	-0.98943	1.820281
H	-4.90015	0.991577	-0.50941
O	-4.17983	1.497553	1.393896
O	-3.01107	-2.40752	0.792712
O	-5.59201	-1.52919	-0.06556
H	-2.63976	-2.88407	0.039616
H	-5.40949	-2.45942	0.130128
C	-6.49924	1.092761	0.9176
O	-7.41347	0.645188	-0.05529
H	-7.27829	-0.3087		-0.16071
H	-6.72323	0.70529		1.925296
H	-6.57711	2.183371	0.962419
O	-2.47529	1.825685	-0.16338
H	-2.95657	2.654541	-0.30941
H	-2.31558	1.966065	1.898499
C	1.155203	-1.02558	1.992897
C	1.888782	-1.21351	3.184249
C	2.898888	-1.84178	0.673127
C	3.173992	-1.69141	3.108383
H	1.428015	-0.97407	4.136204
C	3.42402		-2.25982	-0.57726
C	3.710636	-2.0353		1.847795
H	3.773094	-1.83046	4.003276
C	4.688418	-2.80145	-0.6632
H	2.81022		-2.18814	-1.46156
C	5.013618	-2.58305	1.718505
C	5.499363	-2.95436	0.486975
H	5.062673	-3.12492	-1.6293
H	5.612332	-2.71353	2.614906
H	6.493959	-3.37772	0.394007
N	1.639496	-1.28861	0.765889
H	-0.67995	-0.55584	3.075091
O	2.046282	-0.72414	-3.37345
C	2.892065	2.882148	-0.10729
C	1.676401	3.589016	0.07902
C	1.706046	4.969935	0.369964
C	2.938137	5.588166	0.459791
C	4.141774	4.862395	0.266861
C	4.146651	3.507359	-0.01673
C	0.656126	2.619767	-0.10318
H	0.786633	5.528102	0.513845
H	2.994611	6.649248	0.678536
H	5.088135	5.388718	0.342027
H	5.072188	2.961689	-0.16654
H	3.135091	0.807206	-0.61037
H	-0.41933	2.717869	-0.06774
N	1.186458	1.429991	-0.37018
N	2.544471	1.585696	-0.36297

51
fac-[Re(CO)3(beta-AcGluP)(HIn)]+ (4) - structure A
C	-1.95948	2.265628	1.197411
C	-2.44636	3.20199		2.109596
C	-3.52183	4.008542	1.738544
C	-4.06607	3.851077	0.466106
C	-3.52497	2.894887	-0.39527
N	-2.49139	2.11373		-0.04463
H	-3.9175		4.749601	2.42484
H	-1.97182	3.304893	3.079068
H	-4.89631	4.461128	0.128144
H	-3.92264	2.754518	-1.39371
C	-0.79000	1.45099		1.490419
H	-0.30359	1.590833	2.453086
N	-0.29754	0.652277	0.59684
C	1.02513		0.098454	0.947804
C	1.441179	-1.21309	0.268946
C	2.133721	1.16194		0.645715
H	1.050456	-0.09782	2.025923
C	3.522263	0.627587	1.036038
H	2.122066	1.404656	-0.4221
C	3.750457	-0.75992	0.411796
H	3.593746	0.559389	2.125254
H	3.757591	-0.67855	-0.68323
O	2.66277		-1.59026	0.83651
O	1.813956	2.303016	1.435466
O	4.483288	1.57716		0.556697
C	5.039165	-1.4471		0.854726
O	5.125659	-2.76362	0.297748
H	5.898714	-0.85032	0.544591
H	5.052975	-1.58205	1.937186
O	0.50897		-2.24178	0.576824
H	1.531775	-1.1155		-0.82
C	1.640127	3.58096		0.927712
O	0.941455	4.324283	1.568597
C	2.345785	3.946072	-0.35384
H	3.342597	3.506518	-0.40804
H	1.772255	3.599745	-1.2205
H	2.400658	5.033555	-0.40396
C	0.764657	-3.46122	-0.07776
O	1.599043	-3.55868	-0.93219
C	-0.12953	-4.54679	0.450267
H	0.040234	-4.68006	1.522981
H	-1.1824		-4.2886		0.30187
H	0.093007	-5.47425	-0.07563
C	5.458226	-2.83542	-1.0215
O	5.691693	-1.8546		-1.69463
C	5.453784	-4.26247	-1.49867
H	5.992471	-4.90678	-0.79976
H	4.417257	-4.61332	-1.54457
H	5.900297	-4.31543	-2.49093
C	5.557714	1.839156	1.380756
O	5.716865	1.280755	2.438377
C	6.455127	2.879777	0.769652
H	5.935227	3.842185	0.726069
H	7.353009	2.980927	1.377798
H	6.719376	2.599843	-0.25365
Re	-1.56908	0.503528	-1.25653
C	-0.78046	-1.01599	-2.16785
C	-2.90065	0.581569	-2.64964
C	-0.43964	1.716291	-2.2482
O	-0.34685	-1.92976	-2.72751
O	-3.73575	0.666769	-3.44705
O	0.246292	2.448315	-2.82877
C	-4.61405	-1.87434	0.960321
C	-3.4074		-2.34671	1.538685
C	-3.39514	-3.32034	2.553047
C	-4.62594	-3.80282	2.962996
C	-5.84312	-3.34249	2.396902
C	-5.85415	-2.38404	1.402542
H	-2.47065	-3.67428	2.996415
H	-4.66386	-4.55665	3.743133
H	-6.77887	-3.75663	2.757189
H	-6.78576	-2.03427	0.969793
N	-2.87565	-0.81822	-0.02384
C	-4.20237	-0.92392	-0.0072
N	-2.39022	-1.67189	0.923984
H	-1.38738	-1.83059	0.975126
H	-4.80425	-0.33103	-0.68024

51
fac-[Re(CO)3(beta-AcGluP)(HIn)]+ (4) - structure B
C	-2.22055	-1.49554	2.258969
C	-2.92441	-1.72189	3.442195
C	-4.21379	-2.24953	3.37181
C	-4.75113	-2.53404	2.118499
C	-3.98984	-2.28204	0.97602
N	-2.74905	-1.77233	1.035552
H	-4.78305	-2.43635	4.276219
H	-2.46379	-1.4877		4.396146
H	-5.7472		-2.94895	2.01257
H	-4.37876	-2.4965		-0.01237
C	-0.86299	-0.96544	2.25457
H	-0.37862	-0.78079	3.21329
N	-0.24873	-0.74488	1.141365
C	1.150097	-0.29473	1.262735
C	2.151524	-1.22324	0.544009
C	1.354686	1.159753	0.783251
H	1.430451	-0.32506	2.321587
C	2.834691	1.541087	0.980173
H	1.085134	1.255739	-0.27306
C	3.73568		0.512425	0.268644
H	3.069299	1.553988	2.048278
H	3.516974	0.511602	-0.80814
O	3.444356	-0.76783	0.837373
O	0.505566	1.96173		1.606459
O	3.024981	2.857065	0.445475
C	5.228846	0.759638	0.461319
O	6.002295	-0.23495	-0.2204
H	5.488759	1.751179	0.087679
H	5.497465	0.674594	1.515242
O	2.024682	-2.50919	1.100919
H	1.992245	-1.25964	-0.54023
C	-0.16991	3.081095	1.171473
O	-0.90938	3.608807	1.964321
C	0.021503	3.549066	-0.2527
H	1.075877	3.689124	-0.49341
H	-0.38808	2.817873	-0.95754
H	-0.52331	4.485002	-0.36796
C	2.630544	-3.52928	0.371541
O	3.08392		-3.35023	-0.72778
C	2.613896	-4.81171	1.152311
H	3.204123	-4.69333	2.066075
H	1.591043	-5.06234	1.445754
H	3.032847	-5.60997	0.541288
C	6.139359	-0.06669	-1.56487
O	5.63544		0.856852	-2.16749
C	6.964844	-1.17478	-2.16209
H	7.912376	-1.27577	-1.62636
H	6.427125	-2.12278	-2.05946
H	7.145243	-0.96583	-3.21579
C	3.834083	3.70882		1.169947
O	4.387696	3.372718	2.187338
C	3.911244	5.057624	0.508772
H	2.932659	5.547117	0.543317
H	4.64168		5.672322	1.03305
H	4.191555	4.949447	-0.54252
Re	-1.43841	-1.28631	-0.68517
C	-0.18699	-0.67758	-2.029
C	-2.67715	-1.86181	-2.04841
O	0.567313	-0.27411	-2.80937
O	-3.45324	-2.21422	-2.83334
C	-0.66233	-3.06441	-0.69163
O	-0.24686	-4.14234	-0.69409
C	-3.52193	2.628698	-0.11493
C	-3.60133	2.436409	-1.51755
C	-4.25033	3.348851	-2.36596
C	-4.80815	4.461088	-1.75911
C	-4.72521	4.680323	-0.35906
C	-4.0864		3.781498	0.472589
C	-2.80348	1.505791	0.367481
H	-4.3109		3.194004	-3.43784
H	-5.32114	5.19404		-2.37387
H	-5.17031	5.577522	0.057914
H	-4.00197	3.956329	1.539383
H	-2.80917	0.798298	-2.66196
N	-2.46025	0.699174	-0.63387
N	-2.9406		1.269358	-1.7805
H	-2.51265	1.279573	1.381383

