86
NiCODdppf_opt
Ni	-0.1979	0.4283	0.0018
Fe	2.5222	3.0361	-1.9040
P	1.1308	1.8814	0.9424
P	0.2099	0.5985	-2.1360
C	2.6160	2.4880	0.0523
C	0.9420	2.1374	-2.8143
C	-1.2501	0.3594	-3.2427
C	-1.6511	-0.9261	-3.6261
H	-1.0316	-1.7833	-3.3754
C	-2.8343	-1.1194	-4.3307
H	-3.1268	-2.1241	-4.6236
C	-3.6433	-0.0340	-4.6551
H	-4.5685	-0.1853	-5.2035
C	-3.2559	1.2475	-4.2727
H	-3.8774	2.1022	-4.5254
C	-2.0706	1.4428	-3.5710
H	-1.7768	2.4493	-3.2849
C	1.3829	-0.6407	-2.8727
C	1.4739	-0.8412	-4.2548
H	0.8212	-0.2856	-4.9234
C	2.3875	-1.7482	-4.7802
H	2.4472	-1.8910	-5.8557
C	3.2212	-2.4740	-3.9320
H	3.9319	-3.1851	-4.3436
C	3.1314	-2.2911	-2.5563
H	3.7685	-2.8616	-1.8862
C	2.2146	-1.3827	-2.0335
H	2.1299	-1.2480	-0.9576
C	0.5875	3.4588	-2.3699
H	-0.1682	3.6959	-1.6353
C	1.4462	4.3992	-3.0101
H	1.4459	5.4683	-2.8446
C	2.3402	3.6763	-3.8528
H	3.1432	4.0998	-4.4419
C	2.0344	2.2883	-3.7398
H	2.5723	1.4831	-4.2190
C	3.4727	1.6570	-0.7507
H	3.3700	0.5903	-0.8869
C	4.4381	2.4864	-1.3931
H	5.1927	2.1515	-2.0925
C	4.1913	3.8343	-1.0003
H	4.7247	4.7081	-1.3513
C	3.0763	3.8421	-0.1117
H	2.6180	4.7211	0.3179
C	0.3990	3.5208	1.4272
C	1.0448	4.3755	2.3279
H	1.9814	4.0661	2.7844
C	0.4998	5.6151	2.6438
H	1.0146	6.2674	3.3438
C	-0.7024	6.0192	2.0671
H	-1.1294	6.9864	2.3174
C	-1.3569	5.1750	1.1766
H	-2.3000	5.4767	0.7297
C	-0.8090	3.9334	0.8641
H	-1.3268	3.2651	0.1800
C	1.8549	1.3670	2.5638
C	1.1212	1.5231	3.7462
H	0.1721	2.0531	3.7272
C	1.5969	1.0139	4.9493
H	1.0158	1.1501	5.8573
C	2.8082	0.3286	4.9911
H	3.1791	-0.0709	5.9305
C	3.5414	0.1623	3.8195
H	4.4911	-0.3652	3.8422
C	3.0691	0.6762	2.6157
H	3.6586	0.5496	1.7116
C	-2.3073	0.5734	0.1243
H	-2.6126	1.4709	-0.4160
C	-1.7687	0.7207	1.3963
H	-1.6803	1.7320	1.7861
C	-1.7750	-0.3784	2.4458
H	-2.6654	-1.0021	2.3077
H	-1.8803	0.0795	3.4367
C	-0.4964	-1.2477	2.4354
H	0.2375	-0.8093	3.1173
H	-0.7234	-2.2507	2.8343
C	0.1462	-1.3626	1.0737
H	1.2229	-1.5393	1.0885
C	-0.5555	-1.6626	-0.0872
H	0.0129	-2.0615	-0.9244
C	-2.0451	-1.9583	-0.1168
H	-2.3351	-2.4359	0.8258
H	-2.2436	-2.6987	-0.9012
C	-2.9194	-0.7107	-0.3814
H	-3.0808	-0.6084	-1.4582
H	-3.9181	-0.8552	0.0640
20
COD_opt
C	1.0546	1.6511	0.0224
H	0.7611	0.8234	0.6695
C	1.0994	2.8563	0.5943
H	0.8589	2.8925	1.6570
C	3.4810	2.5590	-1.7585
H	4.2908	1.9578	-2.1724
C	3.8298	3.4636	-0.8411
H	4.8942	3.5278	-0.6107
C	1.4701	4.1844	-0.0149
C	1.3469	1.2309	-1.3895
C	2.1099	2.2217	-2.2862
C	2.9890	4.4274	-0.0542
H	1.0264	4.9786	0.5977
H	1.0405	4.3071	-1.0106
H	3.3664	4.4263	0.9787
H	3.1797	5.4466	-0.4268
H	1.5106	3.1176	-2.4569
H	2.2267	1.7516	-3.2701
H	1.9215	0.2943	-1.3417
H	0.3985	0.9597	-1.8800
19
PhOTf_opt
C	-1.7303	-0.1206	0.1015
C	-0.3540	-0.1486	-0.1011
C	0.3186	1.0587	-0.2085
C	-0.3254	2.2839	-0.1323
C	-1.7017	2.2934	0.0708
C	-2.4023	1.0957	0.1877
H	-2.2771	-1.0542	0.1912
H	0.1957	-1.0807	-0.1761
H	0.2458	3.2005	-0.2320
H	-2.2265	3.2415	0.1362
H	-3.4763	1.1104	0.3456
O	1.7259	1.0405	-0.3569
S	2.2637	1.0083	-1.9194
O	2.0040	-0.2934	-2.5175
O	1.9265	2.2521	-2.5968
C	4.0937	1.0787	-1.4097
F	4.4054	0.0193	-0.6678
F	4.3398	2.1960	-0.7308
F	4.8135	1.0681	-2.5327
18
2PyOTf_opt
C	1.8984	0.8414	0.3750
C	3.2779	2.5793	-0.0583
C	2.2542	3.4032	-0.5068
C	0.9751	2.8642	-0.5039
C	0.7896	1.5603	-0.0537
H	1.7975	-0.1802	0.7364
H	2.4601	4.4125	-0.8434
H	0.1336	3.4586	-0.8465
H	-0.1965	1.1081	-0.0341
O	4.5862	3.0956	0.0335
S	5.4782	3.2741	-1.3418
O	4.6115	3.5678	-2.4744
O	6.6114	4.0894	-0.9514
C	6.1152	1.4931	-1.5713
F	7.0467	1.5210	-2.5273
F	5.1138	0.7010	-1.9486
F	6.6471	1.0493	-0.4387
N	3.1398	1.3437	0.3705
18
3PyOTf_opt
C	2.9824	1.9155	-0.9878
C	2.1325	3.0058	-1.0766
C	1.1945	3.1591	-0.0638
C	1.1511	2.2198	0.9622
H	2.2064	3.7034	-1.9036
H	0.5020	3.9949	-0.0743
H	0.4251	2.3179	1.7676
O	3.9127	1.6263	-2.0008
S	5.2154	2.6248	-2.2224
O	5.7309	2.2839	-3.5330
O	4.9042	3.9775	-1.7859
C	6.4013	1.8802	-0.9347
F	6.5691	0.5818	-1.1742
F	5.8953	2.0492	0.2884
F	7.5698	2.5115	-1.0292
C	2.8742	1.0157	0.0654
H	3.5362	0.1518	0.1144
N	1.9665	1.1623	1.0299
20
5OTf_opt
C	1.5526	0.8419	0.0925
C	2.1835	0.2911	1.1239
C	3.6564	0.2047	0.8349
C	3.7388	0.4778	-0.6908
C	2.4423	1.2372	-1.0483
H	1.7182	0.0056	2.0607
H	4.1995	0.9639	1.4165
H	4.0852	-0.7662	1.1069
H	4.6416	1.0250	-0.9735
H	3.7458	-0.4786	-1.2231
H	2.5783	2.3286	-1.0494
H	2.0359	0.9547	-2.0236
O	0.1997	1.2210	0.1277
S	-0.8789	0.3779	-0.7916
O	-0.1992	-0.3632	-1.8448
O	-1.9951	1.2761	-1.0161
C	-1.4492	-0.8922	0.5039
F	-2.4087	-1.6407	-0.0412
F	-0.4250	-1.6705	0.8607
F	-1.9258	-0.2633	1.5765
23
6OTf_opt
C	2.7082	1.8595	-0.1549
C	1.4829	1.1828	0.3864
C	1.4504	-0.1257	0.6094
C	2.5875	-1.0790	0.4451
C	3.9040	-0.3092	0.2889
C	3.7311	0.8536	-0.6891
H	0.6033	1.7832	0.6060
H	2.4113	2.5612	-0.9452
H	3.1572	2.4764	0.6384
H	2.6197	-1.7407	1.3201
H	2.4051	-1.7228	-0.4256
H	4.2131	0.0836	1.2668
H	4.6915	-0.9910	-0.0494
H	4.6890	1.3540	-0.8693
H	3.3838	0.4624	-1.6548
O	0.2700	-0.6773	1.1921
S	-0.7631	-1.5249	0.2442
O	-1.5817	-2.3017	1.1562
O	-0.0808	-2.0846	-0.9147
C	-1.8704	-0.1163	-0.4020
F	-2.2568	0.6619	0.6097
F	-2.9411	-0.6641	-0.9781
F	-1.2111	0.6178	-1.3013
26
7OTf_boat_opt
C	-0.1706	-0.0091	0.6406
C	1.0157	0.1178	0.0565
C	2.0911	1.1403	0.2277
C	-0.6875	0.8950	1.7262
C	1.6886	2.4046	1.0024
C	-0.8672	2.3664	1.3108
C	0.3323	2.9624	0.5516
H	2.4057	1.4330	-0.7848
H	1.6850	2.2137	2.0816
H	-0.0106	0.8392	2.5873
H	-1.0506	2.9461	2.2246
H	2.9690	0.6647	0.6883
H	-1.6479	0.5081	2.0808
H	2.4744	3.1490	0.8323
H	-1.7683	2.4668	0.6939
H	0.3140	4.0517	0.6706
H	0.2197	2.7732	-0.5239
O	1.3063	-0.8189	-0.9890
S	2.1589	-2.1687	-0.6019
O	2.5717	-2.1328	0.7948
O	1.4896	-3.3031	-1.2148
C	3.6930	-1.8274	-1.6668
F	4.5135	-2.8743	-1.5682
F	3.3360	-1.6569	-2.9386
F	4.3205	-0.7310	-1.2307
H	-0.7942	-0.8376	0.3126
26
7OTf_chair_opt
C	-0.5677	0.3821	-0.0063
C	0.5320	0.5318	-0.7358
C	1.6843	1.4110	-0.3359
C	-0.8798	1.0032	1.3216
C	1.3161	2.8810	-0.0766
C	-0.8340	2.5381	1.3270
C	0.5720	3.1346	1.2364
H	2.4394	1.3663	-1.1271
H	-1.2962	2.8816	2.2606
H	0.6045	-0.0270	-1.6659
H	2.1643	1.0012	0.5668
H	-1.4587	2.9147	0.5080
H	1.1794	2.7515	2.0704
H	0.4961	4.2189	1.3877
O	-1.5134	-0.5830	-0.4782
S	-2.9267	-0.0506	-1.1114
O	-3.3355	1.2116	-0.5082
O	-3.7814	-1.2201	-1.1942
C	-2.3854	0.3545	-2.8939
F	-1.6551	1.4717	-2.9160
F	-1.6711	-0.6539	-3.3962
F	-3.4849	0.5309	-3.6279
H	0.7184	3.2539	-0.9192
H	2.2450	3.4653	-0.0648
H	-0.1593	0.6187	2.0604
H	-1.8677	0.6640	1.6440
29
8OTf_A_opt
C	3.5694	-0.8456	-1.1709
C	2.7944	-1.7592	-0.2001
C	2.3046	1.7754	0.9451
C	1.3694	-1.3507	0.0538
C	1.9349	0.4799	1.6944
C	1.0247	-0.3941	0.9069
H	2.9817	-0.7160	-2.0897
H	3.3480	-1.8167	0.7464
H	1.4294	2.4382	0.9051
H	1.4678	0.7268	2.6545
H	4.4840	-1.3803	-1.4601
H	2.7886	-2.7741	-0.6131
H	3.0594	2.2991	1.5464
H	2.8477	-0.0840	1.9147
C	3.9723	0.5386	-0.6373
H	4.7045	0.9442	-1.3461
H	4.5186	0.4230	0.3107
C	2.8297	1.5635	-0.4802
H	3.1706	2.5412	-0.8417
H	1.9996	1.2767	-1.1352
H	0.5860	-1.8503	-0.5110
O	-0.3559	-0.0965	1.1172
S	-1.2031	0.7889	0.0264
C	-2.6133	-0.4593	-0.2106
O	-1.7742	1.9368	0.7120
O	-0.4901	0.8916	-1.2401
F	-3.4880	0.0603	-1.0736
F	-3.2172	-0.6958	0.9517
F	-2.1298	-1.6024	-0.7043
29
8OTf_B_opt
C	3.0530	-1.5246	-0.3388
C	2.6123	-0.6922	-1.5627
C	3.1750	1.6936	0.3304
C	1.2432	-0.0916	-1.4078
C	1.6567	1.8689	0.2521
C	0.8930	0.9233	-0.6214
H	4.1000	-1.8206	-0.4900
H	2.6034	-1.3446	-2.4424
H	3.5982	1.6674	-0.6769
H	1.4259	2.8792	-0.1166
H	2.4661	-2.4520	-0.3140
H	3.3592	0.0767	-1.7716
H	3.5780	2.6071	0.7848
H	1.2265	1.8224	1.2628
C	2.9015	-0.8253	1.0119
H	3.2612	-1.5148	1.7866
H	1.8366	-0.6719	1.2275
C	3.6505	0.5014	1.1817
H	3.5609	0.7901	2.2374
H	4.7231	0.3459	1.0000
H	0.4350	-0.5610	-1.9643
O	-0.4968	1.3031	-0.6876
S	-1.5109	0.7785	0.4816
C	-2.0632	-0.9005	-0.2328
O	-0.7940	0.4771	1.7149
O	-2.6711	1.6476	0.4140
F	-2.3556	-0.7782	-1.5286
F	-3.1502	-1.2894	0.4347
F	-1.1013	-1.8138	-0.0781
29
8OTf_C_opt
C	1.1879	-1.5424	0.0117
C	1.8802	-0.4696	-0.3690
C	-0.2653	-1.8349	0.2668
H	-0.4273	-1.7990	1.3569
C	1.6374	0.9722	-0.6852
H	2.1343	1.1807	-1.6434
C	-0.6003	1.2035	0.5593
H	0.0600	0.7626	1.3180
H	1.8225	-2.4107	0.1895
C	0.2117	1.5148	-0.7109
H	0.2949	2.5979	-0.8528
H	2.2092	1.5369	0.0671
H	-0.3132	1.1417	-1.5976
C	-1.3621	-1.0287	-0.4372
H	-2.2500	-1.6674	-0.5192
H	-0.3955	-2.8920	0.0039
H	-1.0496	-0.8216	-1.4677
C	-1.7686	0.2578	0.2819
H	-2.2604	-0.0013	1.2292
H	-0.9887	2.1280	1.0011
H	-2.5204	0.7796	-0.3261
O	3.2983	-0.7309	-0.5324
S	4.2528	-0.6278	0.7941
C	5.5186	0.5917	0.0770
F	6.0473	0.0996	-1.0420
F	6.4797	0.7763	0.9835
F	4.9275	1.7606	-0.1859
O	3.5562	0.0458	1.8835
O	4.9499	-1.8927	0.9623
29
8OTf_D_opt
C	-1.8423	0.5090	0.0354
C	-0.8268	1.2503	0.9355
C	0.9848	-1.2407	0.2535
C	0.3316	1.8366	0.1778
C	1.9960	-0.1352	-0.0590
C	1.4617	1.2501	-0.2018
H	-1.8877	1.0175	-0.9369
H	-0.4889	0.5936	1.7427
H	1.5488	-2.1804	0.2567
H	2.4950	-0.3738	-1.0091
H	-2.8402	0.6031	0.4816
H	-1.3387	2.0864	1.4236
H	0.6020	-1.1321	1.2729
H	2.7913	-0.1282	0.7006
C	-1.5606	-0.9797	-0.1774
H	-2.3357	-1.3710	-0.8492
H	-1.6918	-1.5096	0.7775
C	-0.1857	-1.3443	-0.7509
H	-0.2423	-2.3750	-1.1194
H	0.0215	-0.7199	-1.6309
H	0.2211	2.8755	-0.1294
O	2.3436	2.0785	-0.9820
S	3.5051	2.9247	-0.1901
C	5.0194	2.1093	-0.9933
O	3.4726	4.2910	-0.6833
O	3.5204	2.5796	1.2252
F	5.0588	0.8102	-0.6813
F	6.1154	2.7085	-0.5253
F	4.9654	2.2456	-2.3172
85
Nidppf_e2_PhOTf_1_opt
C	-1.5590	0.2405	-0.0274
C	-2.9606	0.4983	-0.0595
C	-3.6087	-0.4002	0.8600
C	-2.5817	-1.2148	1.4486
C	-1.3265	-0.8186	0.8986
H	-0.8124	0.7307	-0.6378
H	-3.4607	1.2113	-0.7023
H	-2.7419	-2.0291	2.1413
H	-0.3699	-1.2759	1.1154
C	-1.6408	-2.6333	-1.9441
C	-2.4425	-3.4261	-1.0710
C	-2.4911	-1.6982	-2.6060
H	-0.5660	-2.6962	-2.0531
C	-3.7915	-2.9788	-1.1829
H	-2.0868	-4.1979	-0.4016
C	-3.8347	-1.9039	-2.1400
H	-2.1724	-0.9275	-3.2938
H	-4.6324	-3.3490	-0.6108
Fe	-2.6156	-1.4352	-0.5830
P	-5.4230	-0.4941	1.0312
P	-5.3542	-0.9573	-2.4904
C	-5.6900	-2.0517	1.9697
C	-5.1664	-2.2507	3.2513
C	-6.4783	-3.0487	1.3920
C	-5.4050	-3.4418	3.9270
H	-4.5899	-1.4616	3.7276
C	-6.7193	-4.2401	2.0700
H	-6.9165	-2.8725	0.4104
C	-6.1777	-4.4395	3.3354
H	-4.9972	-3.5887	4.9232
H	-7.3410	-5.0053	1.6143
H	-6.3690	-5.3660	3.8694
C	-5.7732	0.7916	2.3026
C	-6.8223	0.6145	3.2118
C	-5.1190	2.0267	2.2543
C	-7.2070	1.6523	4.0532
H	-7.3539	-0.3305	3.2562
C	-5.5037	3.0613	3.1012
H	-4.3009	2.1823	1.5566
C	-6.5512	2.8796	3.9999
H	-8.0307	1.4982	4.7441
H	-4.9827	4.0136	3.0565
H	-6.8551	3.6902	4.6560
C	-6.1393	-1.9718	-3.8167
C	-6.9600	-1.3471	-4.7627
C	-6.0222	-3.3643	-3.8374
C	-7.6450	-2.0992	-5.7094
H	-7.0466	-0.2640	-4.7679
C	-6.7126	-4.1150	-4.7851
H	-5.3777	-3.8669	-3.1219
C	-7.5270	-3.4871	-5.7217
H	-8.2708	-1.5989	-6.4433
H	-6.6066	-5.1962	-4.7934
H	-8.0629	-4.0743	-6.4618
C	-4.7519	0.4981	-3.4390
C	-4.0896	0.3732	-4.6649
C	-5.0075	1.7718	-2.9263
C	-3.6600	1.5060	-5.3466
H	-3.9254	-0.6131	-5.0923
C	-4.5802	2.9056	-3.6121
H	-5.5657	1.8689	-1.9955
C	-3.9004	2.7734	-4.8184
H	-3.1439	1.4012	-6.2968
H	-4.7903	3.8913	-3.2069
H	-3.5686	3.6572	-5.3562
Ni	-6.5767	-0.3487	-0.8034
C	-8.5069	2.3028	-2.2454
C	-8.2529	2.7170	-0.9130
C	-8.6309	0.9694	-2.5388
C	-8.1870	1.8039	0.1082
H	-8.1553	3.7748	-0.6861
C	-8.4498	-0.0303	-1.5368
C	-8.2712	0.4087	-0.1772
H	-8.8157	-1.0382	-1.7319
H	-8.8945	0.6513	-3.5434
H	-8.0636	2.1180	1.1412
H	-8.6341	3.0474	-3.0252
O	-8.7077	-0.4595	0.9036
S	-10.2550	-0.3473	1.4482
O	-11.0468	0.5796	0.6512
O	-10.2101	-0.3164	2.9049
C	-10.8073	-2.1060	0.9885
F	-10.7960	-2.2603	-0.3391
F	-9.9877	-3.0044	1.5415
F	-12.0480	-2.2991	1.4436
85
Nidppf_e2_PhOTf_2_opt
C	-1.4019	-0.4577	-0.0624
C	-2.6819	0.1594	-0.1796
C	-3.5811	-0.4730	0.7489
C	-2.8317	-1.4974	1.4243
C	-1.4959	-1.4835	0.9229
H	-0.5293	-0.2182	-0.6552
H	-2.9401	0.9284	-0.8946
H	-3.2300	-2.1933	2.1492
H	-0.7059	-2.1640	1.2119
C	-2.1760	-3.3032	-1.8589
C	-3.1953	-3.8087	-0.9977
C	-2.7172	-2.2084	-2.5976
H	-1.1549	-3.6576	-1.9114
C	-4.3684	-3.0231	-1.1946
H	-3.0861	-4.6148	-0.2847
C	-4.0831	-2.0240	-2.1916
H	-2.1768	-1.5844	-3.2958
H	-5.3041	-3.1190	-0.6578
Fe	-2.8427	-1.8227	-0.5949
P	-5.3776	-0.1192	0.8462
P	-5.2991	-0.7440	-2.6422
C	-5.9114	-1.2695	2.1783
C	-5.3415	-1.2534	3.4573
C	-6.9447	-2.1665	1.9072
C	-5.8010	-2.1215	4.4402
H	-4.5466	-0.5476	3.6859
C	-7.4064	-3.0358	2.8920
H	-7.3967	-2.1707	0.9187
C	-6.8346	-3.0139	4.1586
H	-5.3573	-2.0975	5.4316
H	-8.2230	-3.7161	2.6699
H	-7.1978	-3.6853	4.9318
C	-5.4263	1.5303	1.6849
C	-6.2221	1.7698	2.8083
C	-4.7736	2.6147	1.0857
C	-6.3535	3.0566	3.3238
H	-6.7496	0.9516	3.2853
C	-4.9004	3.8968	1.6046
H	-4.1597	2.4619	0.2032
C	-5.6937	4.1244	2.7270
H	-6.9795	3.2193	4.1970
H	-4.3790	4.7226	1.1286
H	-5.7963	5.1277	3.1305
C	-6.1904	-1.5372	-4.0474
C	-6.9433	-0.7238	-4.9041
C	-6.2230	-2.9223	-4.2283
C	-7.7014	-1.2834	-5.9246
H	-6.9202	0.3568	-4.7790
C	-6.9888	-3.4806	-5.2488
H	-5.6391	-3.5672	-3.5775
C	-7.7292	-2.6659	-6.0989
H	-8.2734	-0.6390	-6.5863
H	-7.0004	-4.5589	-5.3817
H	-8.3242	-3.1037	-6.8951
C	-4.3066	0.5196	-3.5447
C	-3.6207	0.2314	-4.7288
C	-4.2822	1.8226	-3.0421
C	-2.8919	1.2234	-5.3753
H	-3.6740	-0.7684	-5.1531
C	-3.5559	2.8169	-3.6922
H	-4.8600	2.0528	-2.1480
C	-2.8535	2.5158	-4.8548
H	-2.3593	0.9910	-6.2932
H	-3.5476	3.8283	-3.2956
H	-2.2875	3.2900	-5.3653
Ni	-6.5067	-0.0498	-0.9991
C	-8.0835	2.9245	-1.1212
C	-8.4909	2.5744	0.1912
C	-7.9715	1.9721	-2.1086
C	-8.6756	1.2509	0.4636
H	-8.6143	3.3180	0.9700
C	-8.2111	0.5875	-1.8475
C	-8.4727	0.2153	-0.4842
H	-8.4757	-0.0772	-2.6675
H	-7.7215	2.2791	-3.1213
H	-7.8908	3.9682	-1.3509
H	-8.8573	-0.7752	-0.2507
O	-8.9565	0.8838	1.8043
S	-10.4026	0.1847	2.1348
O	-10.3920	-1.2363	1.8046
O	-11.5051	1.0532	1.7480
C	-10.1425	0.3282	4.0117
F	-10.0347	1.6074	4.3707
F	-9.0449	-0.3340	4.3788
F	-11.2082	-0.2132	4.6066
85
Nidppf_e2_PhOTf_3_opt
C	-1.7673	0.5829	0.1072
C	-3.1810	0.7464	0.0301
C	-3.7978	-0.2249	0.8952
C	-2.7398	-0.9883	1.4976
C	-1.4960	-0.4889	1.0083
H	-1.0341	1.1441	-0.4564
H	-3.7100	1.4487	-0.6009
H	-2.8683	-1.8352	2.1571
H	-0.5185	-0.8876	1.2462
C	-1.5867	-2.1873	-1.9313
C	-2.2921	-3.0856	-1.0766
C	-2.5397	-1.3434	-2.5744
H	-0.5120	-2.1265	-2.0416
C	-3.6842	-2.7913	-1.1781
H	-1.8490	-3.8275	-0.4255
C	-3.8495	-1.7100	-2.1135
H	-2.3206	-0.5318	-3.2546
H	-4.4768	-3.2698	-0.6185
Fe	-2.6858	-1.1437	-0.5381
P	-5.6047	-0.4447	0.9798
P	-5.4485	-0.9175	-2.5066
C	-5.8094	-2.0835	1.7939
C	-5.3573	-2.3323	3.0939
C	-6.4728	-3.0962	1.0976
C	-5.5394	-3.5838	3.6716
H	-4.8794	-1.5365	3.6599
C	-6.6563	-4.3490	1.6767
H	-6.8512	-2.8879	0.0972
C	-6.1842	-4.5953	2.9620
H	-5.1849	-3.7692	4.6816
H	-7.1752	-5.1285	1.1263
H	-6.3289	-5.5708	3.4176
C	-6.0918	0.7005	2.3345
C	-7.2623	0.4441	3.0598
C	-5.4464	1.9286	2.5059
C	-7.7741	1.3962	3.9336
H	-7.7770	-0.5062	2.9382
C	-5.9639	2.8817	3.3783
H	-4.5372	2.1460	1.9522
C	-7.1310	2.6224	4.0904
H	-8.6824	1.1827	4.4902
H	-5.4547	3.8340	3.4959
H	-7.5372	3.3705	4.7648
C	-6.2068	-2.1617	-3.6442
C	-7.3720	-1.7944	-4.3289
C	-5.6996	-3.4511	-3.8226
C	-8.0095	-2.6910	-5.1759
H	-7.7699	-0.7912	-4.2069
C	-6.3484	-4.3536	-4.6633
H	-4.7880	-3.7520	-3.3154
C	-7.5026	-3.9788	-5.3412
H	-8.9065	-2.3853	-5.7072
H	-5.9407	-5.3523	-4.7932
H	-8.0042	-4.6828	-5.9989
C	-4.9144	0.3881	-3.6908
C	-4.4636	0.0870	-4.9800
C	-4.9578	1.7204	-3.2756
C	-4.0481	1.1049	-5.8309
H	-4.4406	-0.9469	-5.3159
C	-4.5371	2.7386	-4.1265
H	-5.3491	1.9586	-2.2892
C	-4.0805	2.4315	-5.4042
H	-3.6994	0.8634	-6.8312
H	-4.5795	3.7717	-3.7933
H	-3.7578	3.2251	-6.0723
Ni	-6.6654	-0.1680	-0.8843
C	-8.0321	2.8356	-2.2316
C	-7.8736	3.0821	-0.8493
C	-8.3236	1.5585	-2.6324
C	-8.0489	2.1233	0.1051
C	-8.4306	0.4857	-1.6961
C	-8.3386	0.7807	-0.2884
H	-8.9268	-0.4289	-2.0209
H	-8.4693	1.3591	-3.6909
H	-7.9313	3.6482	-2.9426
H	-8.7996	0.1268	0.4510
H	-7.9675	2.3793	1.1563
O	-7.4503	4.3752	-0.4389
S	-8.5495	5.5925	-0.3650
C	-9.0760	5.4574	1.4576
F	-9.8499	6.5063	1.7497
F	-9.7621	4.3320	1.6647
F	-7.9974	5.4713	2.2435
O	-9.7240	5.2958	-1.1718
O	-7.7812	6.8216	-0.4669
85
Nidppf_e2_PhOTf_4_opt
C	-1.8620	0.7390	0.1846
C	-3.2831	0.8411	0.1549
C	-3.8312	-0.2232	0.9541
C	-2.7239	-0.9804	1.4689
C	-1.5180	-0.3863	0.9910
H	-1.1700	1.3758	-0.3502
H	-3.8630	1.5655	-0.4019
H	-2.7965	-1.8810	2.0627
H	-0.5171	-0.7560	1.1723
C	-1.6094	-1.8326	-2.0815
C	-2.2259	-2.8367	-1.2782
C	-2.6359	-1.0060	-2.6263
H	-0.5454	-1.6943	-2.2216
C	-3.6365	-2.6254	-1.3117
H	-1.7153	-3.5967	-0.7018
C	-3.9029	-1.4910	-2.1567
H	-2.4926	-0.1354	-3.2516
H	-4.3756	-3.1995	-0.7686
Fe	-2.7177	-0.9727	-0.5735
P	-5.6245	-0.5191	1.0721
P	-5.5519	-0.7513	-2.4378
C	-5.7489	-2.2397	1.7159
C	-5.2622	-2.6025	2.9760
C	-6.3822	-3.2030	0.9270
C	-5.3796	-3.9143	3.4221
H	-4.8066	-1.8500	3.6151
C	-6.5013	-4.5160	1.3747
H	-6.7878	-2.9104	-0.0411
C	-5.9945	-4.8739	2.6202
H	-4.9976	-4.1878	4.4017
H	-6.9979	-5.2558	0.7533
H	-6.0892	-5.8970	2.9731
C	-6.0908	0.4605	2.5587
C	-7.2481	0.1157	3.2681
C	-5.4242	1.6442	2.8862
C	-7.7229	0.9352	4.2848
H	-7.7777	-0.8029	3.0254
C	-5.9051	2.4655	3.9024
H	-4.5232	1.9257	2.3483
C	-7.0558	2.1171	4.6024
H	-8.6194	0.6524	4.8295
H	-5.3753	3.3816	4.1482
H	-7.4308	2.7598	5.3935
C	-6.3518	-1.9872	-3.5545
C	-7.5248	-1.6036	-4.2178
C	-5.8847	-3.2937	-3.7180
C	-8.2094	-2.5012	-5.0259
H	-7.8917	-0.5862	-4.1148
C	-6.5804	-4.1966	-4.5198
H	-4.9660	-3.6076	-3.2327
C	-7.7429	-3.8063	-5.1741
H	-9.1110	-2.1819	-5.5411
H	-6.2020	-5.2081	-4.6389
H	-8.2813	-4.5107	-5.8015
C	-5.1283	0.5990	-3.6174
C	-4.8088	0.3494	-4.9556
C	-5.1285	1.9152	-3.1499
C	-4.4901	1.4019	-5.8068
H	-4.8143	-0.6708	-5.3309
C	-4.8034	2.9675	-4.0008
H	-5.4102	2.1141	-2.1188
C	-4.4861	2.7117	-5.3306
H	-4.2464	1.1998	-6.8460
H	-4.8194	3.9869	-3.6272
H	-4.2448	3.5330	-5.9997
Ni	-6.7265	-0.1162	-0.7403
C	-8.0514	2.9263	-1.8275
C	-7.9497	3.1468	-0.4360
C	-8.3343	1.7060	-2.3653
C	-8.1511	2.0900	0.4149
C	-8.4854	0.5776	-1.5049
C	-8.4159	0.7760	-0.0792
H	-8.9853	-0.3038	-1.9060
H	-8.4347	1.5965	-3.4399
H	-8.8768	0.0584	0.5983
H	-8.1162	2.2517	1.4888
H	-7.7378	4.1448	-0.0669
O	-7.7645	4.0393	-2.6604
S	-8.9821	4.8089	-3.4519
C	-8.3616	4.4762	-5.2158
F	-8.2913	3.1623	-5.4453
F	-9.2253	5.0264	-6.0732
F	-7.1570	5.0215	-5.3885
O	-8.8176	6.2374	-3.2349
O	-10.2462	4.1063	-3.2899
85
Nidppf_e2_PhOTf_5_opt
C	-1.8222	0.6246	0.1141
C	-3.2394	0.7728	0.0834
C	-3.8204	-0.2501	0.9126
C	-2.7379	-1.0287	1.4474
C	-1.5139	-0.4883	0.9519
H	-1.1105	1.2231	-0.4387
H	-3.7978	1.5019	-0.4890
H	-2.8392	-1.9096	2.0659
H	-0.5254	-0.8854	1.1427
C	-1.6586	-1.9870	-2.0955
C	-2.2627	-2.9646	-1.2503
C	-2.6935	-1.1760	-2.6470
H	-0.5970	-1.8560	-2.2593
C	-3.6735	-2.7507	-1.2640
H	-1.7427	-3.7077	-0.6603
C	-3.9518	-1.6419	-2.1381
H	-2.5621	-0.3268	-3.3039
H	-4.4050	-3.3080	-0.6939
Fe	-2.7350	-1.0796	-0.5938
P	-5.6210	-0.4872	1.0399
P	-5.6052	-0.9199	-2.4460
C	-5.7990	-2.1898	1.7184
C	-5.3273	-2.5388	2.9881
C	-6.4547	-3.1520	0.9465
C	-5.4800	-3.8377	3.4602
H	-4.8549	-1.7851	3.6136
C	-6.6092	-4.4520	1.4207
H	-6.8492	-2.8701	-0.0291
C	-6.1162	-4.7973	2.6751
H	-5.1089	-4.1008	4.4469
H	-7.1224	-5.1910	0.8119
H	-6.2383	-5.8103	3.0481
C	-6.0552	0.5337	2.5079
C	-7.2525	0.2674	3.1840
C	-5.3168	1.6662	2.8593
C	-7.6971	1.1137	4.1919
H	-7.8365	-0.6123	2.9218
C	-5.7675	2.5153	3.8670
H	-4.3844	1.8861	2.3467
C	-6.9581	2.2452	4.5337
H	-8.6254	0.8920	4.7110
H	-5.1821	3.3913	4.1323
H	-7.3087	2.9095	5.3181
C	-6.4180	-2.2480	-3.4399
C	-7.6984	-1.9862	-3.9422
C	-5.8299	-3.4880	-3.7040
C	-8.3734	-2.9381	-4.6949
H	-8.1642	-1.0238	-3.7611
C	-6.5152	-4.4468	-4.4475
H	-4.8306	-3.7056	-3.3406
C	-7.7858	-4.1766	-4.9441
H	-9.3623	-2.7080	-5.0813
H	-6.0456	-5.4065	-4.6454
H	-8.3155	-4.9256	-5.5261
C	-5.1927	0.3267	-3.7382
C	-5.0359	-0.0095	-5.0859
C	-5.0454	1.6591	-3.3457
C	-4.7358	0.9737	-6.0221
H	-5.1585	-1.0414	-5.4041
C	-4.7369	2.6406	-4.2825
H	-5.2067	1.9302	-2.3051
C	-4.5847	2.3000	-5.6228
H	-4.6237	0.7044	-7.0687
H	-4.6334	3.6746	-3.9659
H	-4.3580	3.0671	-6.3579
Ni	-6.7109	-0.0840	-0.7792
C	-7.8169	3.0676	-2.0423
C	-7.6661	3.3137	-0.6517
C	-8.1733	1.8152	-2.4441
C	-7.9109	2.3205	0.2624
C	-8.3976	0.7237	-1.5587
C	-8.2879	1.0038	-0.1481
H	-9.0016	-0.1094	-1.9146
H	-8.8076	0.3726	0.5718
H	-7.8354	2.5309	1.3259
H	-7.3826	4.3066	-0.3165
H	-7.6477	3.8430	-2.7816
O	-8.2318	1.5520	-3.8407
S	-9.7096	1.5960	-4.5498
O	-10.3183	2.9121	-4.4207
O	-10.4553	0.3739	-4.2642
C	-8.9931	1.4317	-6.3027
F	-8.3197	0.2885	-6.4209
F	-8.1938	2.4590	-6.5793
F	-10.0262	1.4290	-7.1510
85
Nidppf_e2_PhOTf_6_opt
C	-1.6085	0.2310	0.0518
C	-2.9992	0.5338	-0.0235
C	-3.7092	-0.3830	0.8305
C	-2.7323	-1.2542	1.4230
C	-1.4449	-0.8739	0.9392
H	-0.8232	0.7227	-0.5065
H	-3.4569	1.2895	-0.6494
H	-2.9429	-2.0903	2.0752
H	-0.5114	-1.3692	1.1725
C	-1.6944	-2.5475	-1.9942
C	-2.5388	-3.3582	-1.1806
C	-2.5062	-1.5722	-2.6459
H	-0.6180	-2.6265	-2.0711
C	-3.8750	-2.8811	-1.3193
H	-2.2203	-4.1623	-0.5308
C	-3.8693	-1.7719	-2.2368
H	-2.1510	-0.7815	-3.2916
H	-4.7346	-3.2523	-0.7776
Fe	-2.6907	-1.3872	-0.6166
P	-5.5281	-0.4139	0.9054
P	-5.3476	-0.7624	-2.6093
C	-5.9394	-2.0486	1.6431
C	-5.5293	-2.4190	2.9279
C	-6.7382	-2.9244	0.9027
C	-5.8865	-3.6587	3.4466
H	-4.9485	-1.7248	3.5305
C	-7.0999	-4.1631	1.4247
H	-7.0835	-2.6207	-0.0859
C	-6.6684	-4.5336	2.6945
H	-5.5635	-3.9394	4.4451
H	-7.7268	-4.8319	0.8418
H	-6.9517	-5.4984	3.1058
C	-5.9033	0.7247	2.3015
C	-7.1050	0.5696	3.0044
C	-5.0963	1.8315	2.5771
C	-7.4844	1.4977	3.9662
H	-7.7428	-0.2879	2.8030
C	-5.4814	2.7617	3.5387
H	-4.1577	1.9632	2.0457
C	-6.6754	2.6000	4.2344
H	-8.4161	1.3608	4.5079
H	-4.8412	3.6145	3.7466
H	-6.9737	3.3264	4.9846
C	-6.2225	-1.7606	-3.8861
C	-6.8669	-1.1334	-4.9571
C	-6.4214	-3.1298	-3.6862
C	-7.6961	-1.8601	-5.8041
H	-6.7205	-0.0708	-5.1295
C	-7.2498	-3.8537	-4.5365
H	-5.9287	-3.6378	-2.8620
C	-7.8956	-3.2206	-5.5937
H	-8.1955	-1.3577	-6.6276
H	-7.3963	-4.9166	-4.3668
H	-8.5558	-3.7830	-6.2470
C	-4.6518	0.6332	-3.5812
C	-3.9706	0.4389	-4.7879
C	-4.8348	1.9313	-3.1005
C	-3.4585	1.5266	-5.4855
H	-3.8550	-0.5662	-5.1863
C	-4.3218	3.0202	-3.8007
H	-5.4030	2.0835	-2.1839
C	-3.6292	2.8184	-4.9898
H	-2.9303	1.3682	-6.4215
H	-4.4735	4.0262	-3.4199
H	-3.2309	3.6671	-5.5388
Ni	-6.5858	-0.1132	-0.9592
C	-8.3662	2.5653	-2.4475
C	-8.2419	2.9491	-1.0853
C	-8.4743	1.2439	-2.7865
C	-8.2800	2.0071	-0.0889
C	-8.3750	0.2449	-1.7745
C	-8.3586	0.6092	-0.3818
H	-8.7586	-0.0690	0.3701
H	-8.2711	2.3143	0.9537
H	-8.1781	4.0023	-0.8288
H	-8.3956	3.3248	-3.2232
H	-8.6126	0.9245	-3.8152
O	-8.8230	-1.0808	-2.1369
S	-10.4372	-1.3740	-2.2334
O	-10.7353	-1.9406	-3.5411
O	-11.2136	-0.2967	-1.6334
C	-10.4504	-2.8312	-1.0171
F	-9.6087	-3.7851	-1.4285
F	-11.6873	-3.3308	-0.9561
F	-10.0827	-2.4197	0.2015
84
Nidppf_e2_2PyOTf_A1_opt
C	-1.5896	0.5236	0.2382
C	-3.0011	0.7082	0.1607
C	-3.6341	-0.2892	0.9826
C	-2.5899	-1.0899	1.5586
C	-1.3374	-0.5871	1.0969
H	-0.8453	1.0967	-0.2983
H	-3.5213	1.4430	-0.4405
H	-2.7327	-1.9603	2.1837
H	-0.3664	-1.0081	1.3228
C	-1.4233	-2.0949	-1.9497
C	-2.0824	-3.0605	-1.1316
C	-2.4162	-1.2507	-2.5297
H	-0.3537	-1.9938	-2.0784
C	-3.4850	-2.8108	-1.1919
H	-1.6019	-3.8220	-0.5317
C	-3.7011	-1.6875	-2.0633
H	-2.2410	-0.4007	-3.1755
H	-4.2542	-3.3533	-0.6572
Fe	-2.5237	-1.1607	-0.4836
P	-5.4435	-0.4562	1.0981
P	-5.3272	-0.9289	-2.3805
C	-5.7062	-2.1361	1.7931
C	-5.2462	-2.4977	3.0636
C	-6.4251	-3.0634	1.0357
C	-5.4743	-3.7794	3.5508
H	-4.7291	-1.7663	3.6800
C	-6.6557	-4.3454	1.5263
H	-6.8155	-2.7679	0.0629
C	-6.1748	-4.7061	2.7809
H	-5.1152	-4.0532	4.5389
H	-7.2217	-5.0564	0.9316
H	-6.3586	-5.7045	3.1677
C	-5.8578	0.6263	2.5272
C	-7.0054	0.3588	3.2827
C	-5.1368	1.7974	2.7748
C	-7.4214	1.2487	4.2654
H	-7.5850	-0.5397	3.0946
C	-5.5562	2.6853	3.7619
H	-4.2411	2.0168	2.2003
C	-6.7002	2.4162	4.5065
H	-8.3184	1.0305	4.8378
H	-4.9846	3.5904	3.9474
H	-7.0293	3.1122	5.2727
C	-6.1902	-2.2694	-3.3033
C	-7.5877	-2.2266	-3.3652
C	-5.5076	-3.3208	-3.9238
C	-8.2869	-3.2117	-4.0548
H	-8.1234	-1.4274	-2.8576
C	-6.2129	-4.3055	-4.6089
H	-4.4238	-3.3755	-3.8632
C	-7.6024	-4.2514	-4.6780
H	-9.3717	-3.1700	-4.0950
H	-5.6745	-5.1190	-5.0871
H	-8.1509	-5.0237	-5.2100
C	-4.9117	0.3058	-3.6808
C	-4.6284	-0.0497	-5.0023
C	-4.8909	1.6542	-3.3143
C	-4.3122	0.9301	-5.9370
H	-4.6641	-1.0936	-5.3029
C	-4.5675	2.6327	-4.2497
H	-5.1553	1.9352	-2.2966
C	-4.2765	2.2715	-5.5613
H	-4.0965	0.6467	-6.9633
H	-4.5583	3.6781	-3.9549
H	-4.0323	3.0347	-6.2949
Ni	-6.4975	-0.0819	-0.7403
C	-8.0871	2.9656	-2.0302
C	-7.9646	3.2872	-0.6533
C	-8.1238	1.6490	-2.4040
C	-7.9623	2.2936	0.2852
H	-7.8827	4.3250	-0.3429
C	-8.0555	0.9411	-0.1718
H	-8.1655	1.3518	-3.4509
H	-7.8742	2.4922	1.3492
H	-8.1448	3.7448	-2.7825
O	-8.7521	0.0017	0.7234
S	-10.3794	0.0668	0.8624
O	-10.9417	1.2207	0.1722
O	-10.7013	-0.2771	2.2421
C	-10.8344	-1.4753	-0.1564
F	-10.6264	-1.2656	-1.4565
F	-10.1046	-2.5213	0.2443
F	-12.1302	-1.7412	0.0431
N	-8.1269	0.6236	-1.5012
84
Nidppf_e2_2PyOTf_A2_opt
C	-1.4518	0.0726	-0.0149
C	-2.8086	0.5027	-0.0808
C	-3.5740	-0.2503	0.8768
C	-2.6608	-1.1515	1.5268
C	-1.3611	-0.9492	0.9744
H	-0.6449	0.4305	-0.6404
H	-3.2050	1.2332	-0.7726
H	-2.9215	-1.9019	2.2590
H	-0.4715	-1.5085	1.2330
C	-1.8999	-2.8996	-1.7498
C	-2.7939	-3.5162	-0.8251
C	-2.6247	-1.9139	-2.4828
H	-0.8431	-3.1101	-1.8489
C	-4.0750	-2.9081	-0.9754
H	-2.5376	-4.2772	-0.1002
C	-3.9816	-1.9104	-2.0093
H	-2.2154	-1.2456	-3.2276
H	-4.9559	-3.1216	-0.3833
Fe	-2.7087	-1.4908	-0.4824
P	-5.3895	-0.0897	1.0280
P	-5.3508	-0.7910	-2.4454
C	-5.8646	-1.5278	2.0658
C	-5.3047	-1.8049	3.3183
C	-6.8563	-2.3744	1.5631
C	-5.7234	-2.9147	4.0440
H	-4.5510	-1.1428	3.7360
C	-7.2731	-3.4860	2.2889
H	-7.3095	-2.1421	0.6004
C	-6.7055	-3.7584	3.5291
H	-5.2867	-3.1188	5.0176
H	-8.0483	-4.1326	1.8878
H	-7.0329	-4.6226	4.1002
C	-5.5502	1.3745	2.1380
C	-6.1071	1.3383	3.4183
C	-5.2081	2.6150	1.5865
C	-6.2989	2.5141	4.1364
H	-6.4224	0.3961	3.8524
C	-5.3900	3.7871	2.3100
H	-4.8108	2.6666	0.5751
C	-5.9379	3.7401	3.5886
H	-6.7496	2.4701	5.1235
H	-5.1182	4.7408	1.8663
H	-6.0964	4.6567	4.1494
C	-6.3194	-1.8039	-3.6454
C	-7.1518	-1.1507	-4.5633
C	-6.3335	-3.2005	-3.5974
C	-7.9728	-1.8780	-5.4160
H	-7.1396	-0.0655	-4.6249
C	-7.1604	-3.9265	-4.4506
H	-5.6859	-3.7265	-2.9021
C	-7.9832	-3.2698	-5.3599
H	-8.6065	-1.3563	-6.1277
H	-7.1552	-5.0120	-4.4063
H	-8.6266	-3.8383	-6.0250
C	-4.5392	0.4213	-3.5681
C	-3.9968	0.0443	-4.8012
C	-4.4873	1.7616	-3.1808
C	-3.3900	0.9914	-5.6180
H	-4.0606	-0.9921	-5.1239
C	-3.8805	2.7101	-3.9999
H	-4.9535	2.0591	-2.2435
C	-3.3272	2.3249	-5.2165
H	-2.9696	0.6905	-6.5735
H	-3.8496	3.7510	-3.6905
H	-2.8559	3.0635	-5.8589
Ni	-6.5066	0.0718	-0.8495
C	-7.8818	2.0729	-2.5119
C	-8.2246	3.2229	-0.4235
C	-8.0845	0.8251	-1.8416
H	-8.5052	-0.0177	-2.3948
H	-7.7060	2.0753	-3.5840
C	-7.9343	3.2484	-1.8118
H	-7.7977	4.2000	-2.3166
H	-8.3611	4.1245	0.1614
N	-8.2664	0.8027	-0.4548
C	-8.3369	1.9942	0.1603
O	-8.5155	1.9394	1.5598
S	-10.0287	1.6668	2.1473
O	-11.0327	1.8823	1.1159
O	-10.0567	2.3059	3.4530
C	-9.9725	-0.2019	2.5131
F	-9.9762	-0.9199	1.3967
F	-8.8854	-0.4875	3.2321
F	-11.0639	-0.4970	3.2303
84
Nidppf_e2_2PyOTf_A3_opt
C	-1.4961	0.2214	-0.1427
C	-2.8716	0.5699	-0.2822
C	-3.6327	-0.1973	0.6680
C	-2.7025	-1.0244	1.3852
C	-1.3931	-0.7651	0.8819
H	-0.6827	0.6051	-0.7439
H	-3.2827	1.2581	-1.0090
H	-2.9606	-1.7583	2.1361
H	-0.4860	-1.2665	1.1931
C	-1.6810	-2.7691	-1.8439
C	-2.5526	-3.4476	-0.9416
C	-2.4585	-1.8523	-2.6119
H	-0.6080	-2.8937	-1.9059
C	-3.8723	-2.9457	-1.1406
H	-2.2605	-4.1798	-0.2008
C	-3.8261	-1.9539	-2.1831
H	-2.0810	-1.1587	-3.3505
H	-4.7522	-3.2302	-0.5785
Fe	-2.6402	-1.4186	-0.6204
P	-5.4548	-0.1356	0.7698
P	-5.2669	-0.9551	-2.6822
C	-5.8485	-1.5640	1.8622
C	-5.4283	-1.6183	3.1950
C	-6.6072	-2.6151	1.3434
C	-5.7417	-2.7192	3.9838
H	-4.8691	-0.7870	3.6175
C	-6.9216	-3.7174	2.1336
H	-6.9605	-2.5536	0.3147
C	-6.4846	-3.7722	3.4532
H	-5.4125	-2.7528	5.0185
H	-7.5161	-4.5276	1.7211
H	-6.7325	-4.6288	4.0737
C	-5.7236	1.2926	1.9011
C	-6.8891	1.3380	2.6730
C	-4.8511	2.3835	1.9234
C	-7.1638	2.4441	3.4658
H	-7.5877	0.5070	2.6516
C	-5.1382	3.4973	2.7077
H	-3.9370	2.3637	1.3372
C	-6.2936	3.5305	3.4807
H	-8.0719	2.4640	4.0610
H	-4.4522	4.3395	2.7151
H	-6.5189	4.4015	4.0893
C	-6.1195	-2.0702	-3.8795
C	-7.0228	-1.5084	-4.7909
C	-5.9763	-3.4596	-3.8429
C	-7.7590	-2.3161	-5.6483
H	-7.1335	-0.4282	-4.8437
C	-6.7203	-4.2674	-4.6995
H	-5.2710	-3.9149	-3.1540
C	-7.6137	-3.7011	-5.6022
H	-8.4480	-1.8629	-6.3554
H	-6.5935	-5.3459	-4.6633
H	-8.1912	-4.3333	-6.2703
C	-4.5196	0.2885	-3.8167
C	-3.9344	-0.0740	-5.0344
C	-4.5625	1.6366	-3.4541
C	-3.3826	0.8967	-5.8625
H	-3.9213	-1.1185	-5.3366
C	-4.0096	2.6082	-4.2844
H	-5.0533	1.9229	-2.5258
C	-3.4163	2.2386	-5.4871
H	-2.9296	0.6070	-6.8065
H	-4.0515	3.6541	-3.9941
H	-2.9882	2.9955	-6.1383
Ni	-6.5261	-0.1508	-1.1082
C	-8.4172	0.3412	-0.5429
C	-8.0055	1.5238	-2.6255
C	-8.3213	2.6179	-0.5441
H	-8.8352	-0.5140	-0.0104
C	-8.2669	0.2864	-1.9788
H	-8.5963	-0.5724	-2.5617
H	-7.8470	1.5480	-3.7008
O	-8.3570	3.8478	0.1767
S	-9.7636	4.6855	0.2092
O	-9.4048	6.0935	0.2491
O	-10.7216	4.1222	-0.7318
C	-10.3683	4.2571	1.9591
F	-10.5406	2.9477	2.0988
F	-9.4871	4.6959	2.8602
F	-11.5371	4.8819	2.1460
N	-8.5714	1.5472	0.1233
C	-7.9785	2.6998	-1.9111
H	-7.7820	3.6590	-2.3765
84
Nidppf_e2_2PyOTf_A4_opt
C	-4.9987	-3.0292	-2.0940
C	-5.1892	-1.8320	-2.8423
C	-4.3899	-1.9118	-4.0369
C	-3.7040	-3.1744	-4.0043
C	-4.0805	-3.8545	-2.8079
H	-5.4390	-3.2494	-1.1307
H	-5.7966	-0.9856	-2.5504
H	-2.9806	-3.5201	-4.7293
H	-3.6974	-4.8116	-2.4790
C	-1.9284	-2.1858	-0.7808
C	-1.2034	-2.1831	-2.0089
C	-2.6819	-0.9776	-0.7053
H	-1.9398	-2.9843	-0.0507
C	-1.5163	-0.9779	-2.7049
H	-0.5663	-2.9767	-2.3762
C	-2.4322	-0.2159	-1.8968
H	-3.3640	-0.6963	0.0852
H	-1.1558	-0.7020	-3.6869
Fe	-3.2170	-2.0355	-2.3807
P	-4.2506	-0.5198	-5.2027
P	-3.2089	1.3573	-2.4027
C	-2.7545	-0.9165	-6.1980
C	-2.6745	-2.0606	-6.9985
C	-1.6811	-0.0230	-6.1760
C	-1.5258	-2.3194	-7.7377
H	-3.5227	-2.7383	-7.0558
C	-0.5320	-0.2810	-6.9187
H	-1.7583	0.8813	-5.5728
C	-0.4515	-1.4327	-7.6951
H	-1.4709	-3.2109	-8.3561
H	0.2958	0.4219	-6.8955
H	0.4429	-1.6350	-8.2775
C	-5.5966	-0.8530	-6.4109
C	-5.4772	-0.3728	-7.7209
C	-6.8112	-1.4080	-5.9999
C	-6.5499	-0.4532	-8.6008
H	-4.5388	0.0640	-8.0545
C	-7.8850	-1.4818	-6.8824
H	-6.9217	-1.7831	-4.9863
C	-7.7598	-1.0033	-8.1826
H	-6.4427	-0.0805	-9.6156
H	-8.8248	-1.9120	-6.5486
H	-8.6005	-1.0576	-8.8680
C	-1.8363	2.5684	-2.1566
C	-2.1614	3.9303	-2.1093
C	-0.4921	2.1950	-2.0858
C	-1.1679	4.8927	-1.9897
H	-3.2034	4.2356	-2.1434
C	0.5037	3.1636	-1.9765
H	-0.2166	1.1450	-2.0995
C	0.1715	4.5125	-1.9296
H	-1.4396	5.9435	-1.9424
H	1.5443	2.8566	-1.9181
H	0.9495	5.2651	-1.8402
C	-4.2903	1.7136	-0.9564
C	-3.7693	2.1190	0.2767
C	-5.6727	1.5812	-1.1036
C	-4.6217	2.3798	1.3435
H	-2.6953	2.2358	0.3982
C	-6.5258	1.8437	-0.0354
H	-6.0835	1.2960	-2.0690
C	-6.0003	2.2437	1.1885
H	-4.2097	2.6959	2.2978
H	-7.5994	1.7546	-0.1704
H	-6.6646	2.4590	2.0207
Ni	-4.2454	1.4531	-4.2988
C	-5.7344	3.8222	-3.5231
C	-4.7687	3.3988	-4.4895
H	-3.8475	3.9724	-4.5859
H	-5.4661	4.4720	-2.6967
C	-7.0075	3.3557	-3.6407
C	-6.6421	2.2542	-5.5825
C	-5.2615	2.6088	-5.5923
H	-7.0470	1.6723	-6.4108
H	-4.7242	2.5509	-6.5381
N	-7.4902	2.5794	-4.6274
O	-7.9214	3.6233	-2.5926
S	-9.0946	4.7502	-2.8353
O	-10.3242	4.2290	-2.2636
O	-8.9932	5.3470	-4.1576
C	-8.4370	6.0281	-1.5958
F	-7.2375	6.4699	-1.9906
F	-8.3274	5.4829	-0.3828
F	-9.2882	7.0559	-1.5448
84
Nidppf_e2_2PyOTf_A5_opt
C	-1.8307	0.7104	-0.0568
C	-3.2526	0.7992	-0.0445
C	-3.7615	-0.2006	0.8580
C	-2.6287	-0.9035	1.3951
C	-1.4465	-0.3409	0.8277
H	-1.1657	1.3054	-0.6683
H	-3.8570	1.4723	-0.6382
H	-2.6696	-1.7515	2.0646
H	-0.4361	-0.6861	1.0039
C	-1.6373	-2.0434	-2.1087
C	-2.2182	-2.9803	-1.2037
C	-2.6872	-1.2669	-2.6805
H	-0.5799	-1.9137	-2.2985
C	-3.6304	-2.7767	-1.2022
H	-1.6819	-3.6890	-0.5867
C	-3.9332	-1.7144	-2.1253
H	-2.5732	-0.4476	-3.3771
H	-4.3448	-3.3029	-0.5834
Fe	-2.6965	-1.0664	-0.6374
P	-5.5456	-0.5046	1.0601
P	-5.5934	-1.0071	-2.4169
C	-5.6387	-2.1786	1.8205
C	-5.0971	-2.4529	3.0804
C	-6.3032	-3.1935	1.1279
C	-5.1904	-3.7309	3.6199
H	-4.6193	-1.6573	3.6469
C	-6.3982	-4.4726	1.6696
H	-6.7502	-2.9695	0.1597
C	-5.8360	-4.7436	2.9130
H	-4.7658	-3.9364	4.5985
H	-6.9181	-5.2536	1.1223
H	-5.9110	-5.7402	3.3389
C	-5.9760	0.5650	2.4940
C	-7.1137	0.2610	3.2515
C	-5.2972	1.7607	2.7400
C	-7.5588	1.1342	4.2362
H	-7.6500	-0.6685	3.0738
C	-5.7481	2.6356	3.7251
H	-4.4116	2.0103	2.1623
C	-6.8801	2.3283	4.4730
H	-8.4405	0.8840	4.8196
H	-5.2099	3.5615	3.9076
H	-7.2317	3.0130	5.2391
C	-6.4032	-2.3298	-3.4192
C	-7.6123	-2.0166	-4.0530
C	-5.8904	-3.6232	-3.5437
C	-8.2880	-2.9733	-4.7988
H	-8.0121	-1.0103	-3.9819
C	-6.5785	-4.5847	-4.2815
H	-4.9444	-3.8829	-3.0795
C	-7.7767	-4.2650	-4.9097
H	-9.2173	-2.7071	-5.2947
H	-6.1661	-5.5858	-4.3719
H	-8.3078	-5.0152	-5.4886
C	-5.2167	0.2718	-3.6808
C	-4.8998	-0.0570	-5.0022
C	-5.2467	1.6133	-3.2948
C	-4.6073	0.9476	-5.9175
H	-4.8909	-1.0982	-5.3145
C	-4.9501	2.6159	-4.2116
H	-5.5381	1.8722	-2.2790
C	-4.6296	2.2836	-5.5227
H	-4.3703	0.6878	-6.9455
H	-5.0089	3.6566	-3.9087
H	-4.4206	3.0671	-6.2453
Ni	-6.7231	-0.2266	-0.7310
C	-8.3379	0.7036	-0.0266
C	-8.4326	1.5371	-2.2954
C	-7.9765	3.0252	-0.6461
H	-7.7763	4.0645	-0.4005
C	-8.0647	2.0690	0.3220
H	-7.9473	2.3435	1.3660
H	-8.7905	0.0579	0.7251
O	-8.6672	1.2370	-3.6468
S	-9.0735	2.4703	-4.6801
O	-10.3337	3.0760	-4.2809
O	-7.9160	3.2356	-5.1102
C	-9.4473	1.2339	-6.0759
F	-10.4348	0.4069	-5.7242
F	-8.3596	0.5229	-6.3770
F	-9.8235	1.9425	-7.1438
N	-8.1765	2.7620	-1.9827
C	-8.5035	0.4068	-1.4324
H	-9.0523	-0.4683	-1.7760
84
Nidppf_e2_2PyOTf_A6_opt
C	-1.5179	0.3925	0.0260
C	-2.9240	0.6247	0.0297
C	-3.5329	-0.3059	0.9449
C	-2.4793	-1.1137	1.4940
C	-1.2448	-0.6814	0.9243
H	-0.7937	0.9089	-0.5897
H	-3.4555	1.3429	-0.5816
H	-2.6088	-1.9458	2.1720
H	-0.2751	-1.1248	1.1090
C	-1.5846	-2.4038	-1.9735
C	-2.2939	-3.2582	-1.0783
C	-2.5220	-1.5137	-2.5766
H	-0.5147	-2.4001	-2.1356
C	-3.6714	-2.8914	-1.1163
H	-1.8596	-4.0189	-0.4433
C	-3.8248	-1.8081	-2.0507
H	-2.2915	-0.7184	-3.2722
H	-4.4624	-3.3281	-0.5211
Fe	-2.5564	-1.2926	-0.5396
P	-5.3367	-0.4361	1.1277
P	-5.4117	-0.9664	-2.3813
C	-5.6200	-2.0599	1.9413
C	-5.1181	-2.3596	3.2116
C	-6.4145	-3.0001	1.2798
C	-5.3815	-3.5947	3.7934
H	-4.5388	-1.6160	3.7536
C	-6.6826	-4.2341	1.8658
H	-6.8295	-2.7518	0.3029
C	-6.1603	-4.5343	3.1199
H	-4.9876	-3.8220	4.7801
H	-7.3056	-4.9545	1.3437
H	-6.3701	-5.4955	3.5805
C	-5.7100	0.7362	2.4947
C	-6.8765	0.5521	3.2482
C	-4.9500	1.8918	2.6936
C	-7.2701	1.5036	4.1814
H	-7.4723	-0.3475	3.1123
C	-5.3486	2.8438	3.6282
H	-4.0381	2.0452	2.1229
C	-6.5097	2.6556	4.3714
H	-8.1738	1.3449	4.7631
H	-4.7449	3.7346	3.7776
H	-6.8190	3.3995	5.0997
C	-6.2165	-2.1373	-3.5563
C	-7.3814	-1.7138	-4.2071
C	-5.7315	-3.4267	-3.7890
C	-8.0492	-2.5715	-5.0710
H	-7.7749	-0.7164	-4.0274
C	-6.4072	-4.2825	-4.6562
H	-4.8226	-3.7660	-3.3016
C	-7.5665	-3.8588	-5.2961
H	-8.9597	-2.2351	-5.5576
H	-6.0212	-5.2830	-4.8309
H	-8.0958	-4.5296	-5.9670
C	-4.8993	0.4059	-3.4948
C	-4.4230	0.1677	-4.7873
C	-5.0029	1.7193	-3.0346
C	-4.0342	1.2301	-5.5953
H	-4.3683	-0.8514	-5.1625
C	-4.6133	2.7823	-3.8441
H	-5.4178	1.9051	-2.0449
C	-4.1250	2.5384	-5.1237
H	-3.6674	1.0380	-6.5997
H	-4.7044	3.8013	-3.4783
H	-3.8268	3.3670	-5.7600
Ni	-6.5261	-0.2160	-0.6737
C	-8.2924	2.2854	-2.2734
C	-8.3345	0.1861	-1.3729
C	-8.1838	0.6611	-0.0155
H	-8.4142	2.9230	-3.1491
C	-7.9516	2.0612	0.0965
H	-7.8176	2.4912	1.0865
C	-7.9476	2.8586	-1.0226
H	-7.7819	3.9286	-0.9458
H	-8.5697	0.1056	0.8368
O	-8.8834	-1.1381	-1.5481
S	-10.5180	-1.3092	-1.5721
O	-10.9101	-1.9915	-2.7956
O	-11.1838	-0.1144	-1.0689
C	-10.5913	-2.6143	-0.1943
F	-9.8548	-3.6793	-0.5223
F	-10.1299	-2.1005	0.9527
F	-11.8616	-2.9904	-0.0256
N	-8.5219	1.0044	-2.4458
84
Nidppf_e2_2PyOTf_B1_opt
C	-2.0054	1.4221	1.4261
C	-3.2803	1.5331	0.7991
C	-4.1995	0.6744	1.4988
C	-3.4656	0.0321	2.5545
C	-2.1184	0.4957	2.5047
H	-1.0994	1.9190	1.1057
H	-3.5236	2.1338	-0.0661
H	-3.8549	-0.7162	3.2304
H	-1.3121	0.1627	3.1452
C	-1.0921	-1.4397	-0.1165
C	-1.9081	-2.3132	0.6632
C	-1.9085	-0.8537	-1.1286
H	-0.0444	-1.2282	0.0515
C	-3.2366	-2.2610	0.1447
H	-1.5894	-2.8819	1.5267
C	-3.2416	-1.3595	-0.9767
H	-1.5969	-0.1276	-1.8675
H	-4.0954	-2.7927	0.5333
Fe	-2.6502	-0.4038	0.7334
P	-5.9342	0.4382	0.9947
P	-4.7076	-0.8803	-1.9571
C	-6.4193	-1.1163	1.8509
C	-6.4713	-1.2067	3.2463
C	-6.7501	-2.2340	1.0832
C	-6.8153	-2.4071	3.8574
H	-6.2588	-0.3300	3.8532
C	-7.0936	-3.4362	1.6957
H	-6.7451	-2.1559	-0.0011
C	-7.1202	-3.5256	3.0835
H	-6.8524	-2.4689	4.9414
H	-7.3466	-4.2976	1.0840
H	-7.3909	-4.4613	3.5648
C	-6.8284	1.7100	1.9728
C	-8.1695	1.4968	2.3110
C	-6.2413	2.9451	2.2551
C	-8.9070	2.5036	2.9213
H	-8.6339	0.5355	2.1046
C	-6.9858	3.9523	2.8607
H	-5.2035	3.1273	1.9914
C	-8.3185	3.7365	3.1925
H	-9.9465	2.3265	3.1834
H	-6.5224	4.9139	3.0598
H	-8.8993	4.5270	3.6587
C	-5.3585	-2.5330	-2.4464
C	-6.7272	-2.6473	-2.7090
C	-4.5486	-3.6697	-2.5432
C	-7.2732	-3.8718	-3.0805
H	-7.3690	-1.7738	-2.6180
C	-5.0983	-4.8936	-2.9115
H	-3.4885	-3.6010	-2.3148
C	-6.4602	-4.9969	-3.1830
H	-8.3381	-3.9454	-3.2823
H	-4.4608	-5.7704	-2.9821
H	-6.8872	-5.9545	-3.4674
C	-3.9144	-0.2237	-3.4841
C	-3.3540	-1.0416	-4.4686
C	-3.8620	1.1658	-3.6297
C	-2.7426	-0.4744	-5.5815
H	-3.4046	-2.1226	-4.3748
C	-3.2388	1.7286	-4.7398
H	-4.3254	1.8049	-2.8828
C	-2.6795	0.9107	-5.7165
H	-2.3164	-1.1161	-6.3475
H	-3.2034	2.8093	-4.8439
H	-2.2021	1.3504	-6.5878
Ni	-6.2284	0.4842	-1.1389
C	-7.8253	1.5161	-1.4373
C	-9.1251	0.9497	-1.1971
O	-7.8236	2.9394	-0.9299
C	-7.7988	0.6152	-3.6139
C	-9.7228	0.2689	-2.2189
H	-9.5979	1.0847	-0.2298
S	-6.6020	3.9364	-1.1925
H	-7.2230	0.4807	-4.5288
C	-9.0761	0.1427	-3.4793
H	-10.7015	-0.1786	-2.0682
O	-5.2986	3.2738	-1.0996
O	-6.8967	5.1436	-0.4345
C	-6.8353	4.4215	-3.0430
H	-9.5706	-0.3425	-4.3139
F	-5.9483	3.7939	-3.8150
F	-8.0711	4.1332	-3.4515
F	-6.6359	5.7395	-3.1473
N	-7.1618	1.2891	-2.6108
84
Nidppf_e2_2PyOTf_B2_opt
C	-1.5608	0.3459	-0.0347
C	-2.9599	0.6156	-0.0815
C	-3.6216	-0.2624	0.8468
C	-2.6072	-1.0734	1.4601
C	-1.3445	-0.6987	0.9123
H	-0.8047	0.8183	-0.6475
H	-3.4509	1.3288	-0.7306
H	-2.7833	-1.8704	2.1692
H	-0.3936	-1.1607	1.1436
C	-1.6537	-2.5415	-1.9192
C	-2.4361	-3.3271	-1.0225
C	-2.5222	-1.6297	-2.5891
H	-0.5797	-2.5946	-2.0401
C	-3.7917	-2.8979	-1.1260
H	-2.0642	-4.0826	-0.3434
C	-3.8578	-1.8428	-2.1036
H	-2.2243	-0.8709	-3.2993
H	-4.6204	-3.2710	-0.5388
Fe	-2.6279	-1.3306	-0.5679
P	-5.4340	-0.3112	1.0441
P	-5.3724	-0.8956	-2.4641
C	-5.7183	-1.8761	1.9692
C	-5.2527	-2.0515	3.2760
C	-6.4421	-2.9016	1.3578
C	-5.4815	-3.2485	3.9448
H	-4.7275	-1.2407	3.7749
C	-6.6729	-4.0985	2.0291
H	-6.8426	-2.7455	0.3575
C	-6.1875	-4.2750	3.3207
H	-5.1191	-3.3769	4.9608
H	-7.2455	-4.8859	1.5477
H	-6.3735	-5.2055	3.8494
C	-5.7075	0.9469	2.3585
C	-6.9241	0.9324	3.0500
C	-4.7718	1.9452	2.6394
C	-7.1902	1.8948	4.0149
H	-7.6661	0.1696	2.8332
C	-5.0468	2.9122	3.6032
H	-3.8198	1.9633	2.1166
C	-6.2546	2.8885	4.2928
H	-8.1386	1.8716	4.5436
H	-4.3099	3.6809	3.8184
H	-6.4675	3.6419	5.0461
C	-6.2677	-2.0016	-3.6370
C	-7.2376	-1.4407	-4.4770
C	-6.0894	-3.3872	-3.6432
C	-8.0083	-2.2462	-5.3053
H	-7.3746	-0.3626	-4.4958
C	-6.8676	-4.1929	-4.4708
H	-5.3320	-3.8415	-3.0116
C	-7.8296	-3.6280	-5.3008
H	-8.7510	-1.7940	-5.9564
H	-6.7149	-5.2685	-4.4682
H	-8.4350	-4.2588	-5.9450
C	-4.7627	0.4270	-3.5883
C	-4.2280	0.1397	-4.8486
C	-4.8581	1.7565	-3.1719
C	-3.7750	1.1680	-5.6668
H	-4.1754	-0.8914	-5.1898
C	-4.4039	2.7856	-3.9928
H	-5.3145	1.9819	-2.2100
C	-3.8585	2.4918	-5.2382
H	-3.3599	0.9376	-6.6439
H	-4.4853	3.8167	-3.6609
H	-3.5068	3.2936	-5.8813
Ni	-6.5711	-0.1720	-0.7969
C	-8.3660	0.3846	-0.1802
O	-8.8332	-0.7636	0.5708
S	-10.4550	-0.9187	0.8039
O	-11.2086	-0.0462	-0.0873
O	-10.7194	-1.0316	2.2303
C	-10.5868	-2.6776	0.1004
F	-10.2088	-2.6904	-1.1823
F	-9.8093	-3.5138	0.7949
F	-11.8572	-3.0811	0.1879
C	-8.3369	0.2685	-1.6242
H	-8.6931	-0.6238	-2.1371
C	-8.2803	1.5112	-2.3123
H	-8.2848	1.5154	-3.3996
C	-8.2620	2.6987	-1.6208
H	-8.2198	3.6494	-2.1426
C	-8.4400	2.6693	-0.2153
H	-8.5524	3.6011	0.3392
N	-8.5487	1.5605	0.4777
84
Nidppf_e2_2PyOTf_B3_opt
C	-1.6074	0.4834	-0.0354
C	-3.0117	0.7127	-0.1215
C	-3.6730	-0.1707	0.8024
C	-2.6514	-0.9415	1.4558
C	-1.3861	-0.5392	0.9341
H	-0.8498	0.9668	-0.6375
H	-3.5053	1.3998	-0.7962
H	-2.8193	-1.7335	2.1721
H	-0.4290	-0.9711	1.1957
C	-1.5897	-2.4308	-1.8860
C	-2.3628	-3.2255	-0.9900
C	-2.4732	-1.5513	-2.5789
H	-0.5132	-2.4563	-1.9920
C	-3.7280	-2.8343	-1.1170
H	-1.9800	-3.9615	-0.2956
C	-3.8100	-1.7928	-2.1084
H	-2.1845	-0.7935	-3.2938
H	-4.5512	-3.2187	-0.5297
Fe	-2.6179	-1.2298	-0.5656
P	-5.4903	-0.2469	0.9629
P	-5.3412	-0.8854	-2.5117
C	-5.7771	-1.8549	1.8202
C	-5.3128	-2.1043	3.1154
C	-6.5085	-2.8439	1.1581
C	-5.5480	-3.3343	3.7196
H	-4.7858	-1.3245	3.6595
C	-6.7469	-4.0743	1.7642
H	-6.8953	-2.6347	0.1604
C	-6.2607	-4.3228	3.0438
H	-5.1836	-3.5191	4.7262
H	-7.3205	-4.8333	1.2399
H	-6.4487	-5.2801	3.5215
C	-5.7535	0.9315	2.3608
C	-6.9037	0.8101	3.1470
C	-4.8445	1.9551	2.6412
C	-7.1334	1.6853	4.2010
H	-7.6234	0.0230	2.9390
C	-5.0797	2.8340	3.6952
H	-3.9409	2.0588	2.0477
C	-6.2205	2.6999	4.4787
H	-8.0358	1.5833	4.7951
H	-4.3635	3.6236	3.9047
H	-6.4044	3.3863	5.3003
C	-6.1631	-2.0387	-3.6979
C	-7.0116	-1.5235	-4.6854
C	-6.0537	-3.4259	-3.5635
C	-7.7258	-2.3742	-5.5208
H	-7.0951	-0.4486	-4.8184
C	-6.7722	-4.2757	-4.3998
H	-5.3903	-3.8499	-2.8159
C	-7.6115	-3.7547	-5.3791
H	-8.3717	-1.9559	-6.2876
H	-6.6679	-5.3513	-4.2877
H	-8.1696	-4.4193	-6.0321
C	-4.7254	0.4354	-3.6365
C	-4.1442	0.1444	-4.8754
C	-4.8551	1.7676	-3.2387
C	-3.6821	1.1714	-5.6902
H	-4.0613	-0.8890	-5.2032
C	-4.3914	2.7956	-4.0555
H	-5.3469	1.9962	-2.2956
C	-3.8016	2.4981	-5.2796
H	-3.2309	0.9373	-6.6503
H	-4.5012	3.8284	-3.7375
H	-3.4425	3.2990	-5.9198
Ni	-6.6078	-0.1584	-0.9076
C	-8.2999	0.1497	-1.9215
C	-8.3561	2.5790	-2.0590
C	-8.7661	1.6147	-0.0500
C	-8.5401	0.2851	-0.5028
H	-8.9505	-0.5295	0.0909
H	-8.5650	-0.7704	-2.4413
N	-8.6577	2.7096	-0.7252
C	-8.2124	1.3695	-2.6728
H	-8.0395	1.3355	-3.7441
H	-8.2779	3.5095	-2.6155
O	-9.1365	1.6963	1.2996
S	-9.9627	3.0120	1.8644
O	-11.0575	3.3807	0.9838
O	-10.1618	2.6903	3.2694
C	-8.6365	4.4154	1.8210
F	-7.4163	3.9130	1.6701
F	-8.7086	5.0473	2.9987
F	-8.9077	5.2788	0.8523
84
Nidppf_e2_2PyOTf_B4_opt
C	-1.6410	0.3957	-0.0674
C	-3.0489	0.6135	-0.1102
C	-3.6751	-0.2855	0.8242
C	-2.6281	-1.0610	1.4315
C	-1.3824	-0.6392	0.8787
H	-0.9064	0.8960	-0.6840
H	-3.5646	1.2998	-0.7694
H	-2.7678	-1.8659	2.1394
H	-0.4142	-1.0649	1.1075
C	-1.6377	-2.5111	-1.9355
C	-2.4149	-3.3119	-1.0479
C	-2.5158	-1.6149	-2.6141
H	-0.5615	-2.5433	-2.0437
C	-3.7770	-2.9080	-1.1682
H	-2.0360	-4.0605	-0.3649
C	-3.8528	-1.8529	-2.1451
H	-2.2219	-0.8476	-3.3166
H	-4.6058	-3.2942	-0.5895
Fe	-2.6492	-1.3196	-0.5950
P	-5.4853	-0.4403	0.9820
P	-5.3926	-0.9488	-2.5224
C	-5.6961	-1.9698	1.9812
C	-5.1841	-2.0919	3.2774
C	-6.4207	-3.0298	1.4320
C	-5.3724	-3.2663	3.9970
H	-4.6514	-1.2577	3.7274
C	-6.6094	-4.2059	2.1531
H	-6.8452	-2.9181	0.4348
C	-6.0806	-4.3265	3.4340
H	-4.9718	-3.3531	5.0031
H	-7.1761	-5.0235	1.7169
H	-6.2289	-5.2417	4.0002
C	-5.9138	0.8775	2.1918
C	-6.9933	0.7014	3.0658
C	-5.3255	2.1421	2.0912
C	-7.4699	1.7672	3.8215
H	-7.4664	-0.2734	3.1538
C	-5.8072	3.2072	2.8457
H	-4.4892	2.2999	1.4162
C	-6.8832	3.0255	3.7095
H	-8.3077	1.6152	4.4962
H	-5.3434	4.1849	2.7518
H	-7.2640	3.8598	4.2911
C	-6.1652	-2.0256	-3.8072
C	-6.9835	-1.4503	-4.7861
C	-6.0456	-3.4172	-3.7591
C	-7.6627	-2.2498	-5.6976
H	-7.0697	-0.3689	-4.8494
C	-6.7300	-4.2155	-4.6716
H	-5.4021	-3.8830	-3.0183
C	-7.5420	-3.6363	-5.6412
H	-8.2853	-1.7870	-6.4583
H	-6.6208	-5.2955	-4.6268
H	-8.0732	-4.2603	-6.3541
C	-4.8134	0.4814	-3.5207
C	-4.1709	0.3208	-4.7535
C	-5.0671	1.7694	-3.0454
C	-3.7671	1.4345	-5.4803
H	-4.0034	-0.6775	-5.1508
C	-4.6707	2.8845	-3.7776
H	-5.6034	1.8947	-2.1066
C	-4.0149	2.7170	-4.9924
H	-3.2684	1.3030	-6.4365
H	-4.8946	3.8794	-3.4046
H	-3.7100	3.5853	-5.5697
Ni	-6.6345	-0.3520	-0.8461
C	-8.3654	0.4045	-0.1993
C	-8.5732	0.9643	-2.5812
C	-8.1292	2.6121	-1.1080
C	-8.1712	1.8095	-0.0075
H	-8.0522	2.2270	0.9860
H	-8.7412	-0.1879	0.6332
N	-8.3670	2.2497	-2.3816
C	-8.5119	-0.0320	-1.5676
H	-8.9043	-1.0206	-1.8037
H	-8.8122	0.6661	-3.6022
O	-7.7602	3.9698	-0.9326
S	-8.9366	5.1182	-0.9836
O	-8.3816	6.2680	-1.6766
O	-10.2385	4.5368	-1.2685
C	-8.9293	5.5646	0.8625
F	-9.2952	4.5072	1.5938
F	-7.7118	5.9610	1.2404
F	-9.7995	6.5588	1.0618
84
Nidppf_e2_2PyOTf_B5_opt
C	-1.6880	0.4352	-0.0172
C	-3.0929	0.6691	0.0337
C	-3.6853	-0.3163	0.9005
C	-2.6211	-1.1597	1.3719
C	-1.3981	-0.6945	0.8036
H	-0.9771	0.9895	-0.6152
H	-3.6323	1.4241	-0.5228
H	-2.7375	-2.0324	1.9992
H	-0.4260	-1.1508	0.9370
C	-1.8077	-2.2307	-2.1890
C	-2.5102	-3.1360	-1.3394
C	-2.7460	-1.2936	-2.7144
H	-0.7409	-2.2261	-2.3698
C	-3.8845	-2.7549	-1.3282
H	-2.0730	-3.9412	-0.7639
C	-4.0429	-1.6097	-2.1848
H	-2.5200	-0.4547	-3.3581
H	-4.6676	-3.2214	-0.7459
Fe	-2.7436	-1.2080	-0.6674
P	-5.4870	-0.4689	1.1279
P	-5.6154	-0.7077	-2.4028
C	-5.6822	-2.1193	1.9190
C	-5.1321	-2.4132	3.1710
C	-6.4321	-3.0942	1.2577
C	-5.3053	-3.6724	3.7338
H	-4.5814	-1.6471	3.7114
C	-6.6064	-4.3550	1.8221
H	-6.8851	-2.8504	0.2974
C	-6.0380	-4.6466	3.0579
H	-4.8742	-3.8935	4.7062
H	-7.1924	-5.1054	1.2992
H	-6.1747	-5.6286	3.5018
C	-5.8264	0.6549	2.5457
C	-6.9436	0.4126	3.3551
C	-5.1096	1.8418	2.7199
C	-7.3311	1.3366	4.3180
H	-7.5098	-0.5080	3.2336
C	-5.5032	2.7676	3.6826
H	-4.2367	2.0430	2.1050
C	-6.6156	2.5213	4.4813
H	-8.1966	1.1327	4.9424
H	-4.9343	3.6844	3.8094
H	-6.9217	3.2452	5.2309
C	-6.4740	-1.7395	-3.6670
C	-7.6334	-1.2159	-4.2529
C	-6.0368	-3.0134	-4.0369
C	-8.3347	-1.9537	-5.1979
H	-7.9773	-0.2229	-3.9751
C	-6.7511	-3.7535	-4.9773
H	-5.1321	-3.4278	-3.6018
C	-7.8988	-3.2273	-5.5598
H	-9.2271	-1.5317	-5.6516
H	-6.4009	-4.7426	-5.2592
H	-8.4512	-3.8047	-6.2958
C	-5.0902	0.7454	-3.4035
C	-4.6738	0.6130	-4.7316
C	-5.1319	2.0147	-2.8250
C	-4.2864	1.7333	-5.4579
H	-4.6666	-0.3682	-5.2002
C	-4.7465	3.1360	-3.5528
H	-5.4966	2.1242	-1.8048
C	-4.3207	2.9958	-4.8695
H	-3.9691	1.6230	-6.4910
H	-4.8028	4.1206	-3.0981
H	-4.0326	3.8715	-5.4441
Ni	-6.7100	-0.1286	-0.6284
C	-8.4985	0.4502	-1.3559
C	-8.2271	2.6653	-1.8621
C	-8.0900	2.0667	0.4286
C	-8.3845	0.7243	0.0568
H	-7.9792	2.3179	1.4804
H	-8.8073	0.0503	0.8006
N	-8.4867	1.4788	-2.2895
C	-7.9791	3.0491	-0.5240
H	-7.7724	4.0837	-0.2767
H	-8.9944	-0.4582	-1.7020
O	-8.1291	3.7124	-2.8076
S	-9.3127	3.8989	-3.9326
O	-9.0124	5.1838	-4.5423
O	-10.6145	3.5528	-3.3848
C	-8.8679	2.5832	-5.2638
F	-9.6243	1.4985	-5.1270
F	-9.1196	3.1362	-6.4554
F	-7.5801	2.2598	-5.1953
84
Nidppf_e2_2PyOTf_B6_opt
C	-1.8175	0.6959	0.3996
C	-3.2277	0.8505	0.2579
C	-3.8731	-0.2265	0.9607
C	-2.8384	-1.0447	1.5297
C	-1.5784	-0.4740	1.1809
H	-1.0624	1.3287	-0.0474
H	-3.7425	1.6216	-0.3013
H	-2.9902	-1.9647	2.0774
H	-0.6085	-0.8865	1.4265
C	-1.4627	-1.6940	-2.0029
C	-2.0647	-2.7593	-1.2698
C	-2.5036	-0.8895	-2.5533
H	-0.4013	-1.5057	-2.0973
C	-3.4808	-2.6097	-1.3538
H	-1.5428	-3.5232	-0.7087
C	-3.7621	-1.4500	-2.1564
H	-2.3770	0.0063	-3.1462
H	-4.2175	-3.2469	-0.8830
Fe	-2.6594	-0.9512	-0.5029
P	-5.6780	-0.4529	0.9459
P	-5.4323	-0.7891	-2.5006
C	-5.9077	-2.1975	1.4883
C	-5.5663	-2.6212	2.7770
C	-6.4579	-3.1154	0.5911
C	-5.7470	-3.9491	3.1480
H	-5.1734	-1.9044	3.4941
C	-6.6376	-4.4448	0.9633
H	-6.7496	-2.7815	-0.4027
C	-6.2779	-4.8637	2.2404
H	-5.4793	-4.2706	4.1507
H	-7.0665	-5.1483	0.2553
H	-6.4213	-5.8996	2.5347
C	-6.2136	0.4682	2.4439
C	-7.5011	0.2327	2.9431
C	-5.4469	1.4933	3.0022
C	-8.0061	1.0028	3.9826
H	-8.1071	-0.5644	2.5169
C	-5.9588	2.2682	4.0410
H	-4.4456	1.6859	2.6275
C	-7.2375	2.0282	4.5322
H	-9.0042	0.8057	4.3637
H	-5.3516	3.0612	4.4684
H	-7.6353	2.6338	5.3413
C	-6.2626	-2.2490	-3.2460
C	-7.6533	-2.3289	-3.1250
C	-5.5703	-3.2679	-3.9077
C	-8.3436	-3.4075	-3.6688
H	-8.1879	-1.5355	-2.6060
C	-6.2636	-4.3475	-4.4452
H	-4.4886	-3.2161	-4.0001
C	-7.6500	-4.4185	-4.3275
H	-9.4247	-3.4576	-3.5746
H	-5.7198	-5.1352	-4.9592
H	-8.1881	-5.2631	-4.7485
C	-5.1073	0.3251	-3.9232
C	-5.3887	-0.0189	-5.2469
C	-4.6581	1.6186	-3.6342
C	-5.2201	0.9160	-6.2625
H	-5.7620	-1.0109	-5.4838
C	-4.4700	2.5434	-4.6546
H	-4.4847	1.9096	-2.6003
C	-4.7583	2.1960	-5.9708
H	-5.4631	0.6465	-7.2861
H	-4.1248	3.5457	-4.4169
H	-4.6407	2.9263	-6.7660
Ni	-6.6001	0.1326	-0.9017
C	-8.0333	1.3970	-0.3414
C	-7.7518	2.1326	-2.5342
C	-7.3739	3.3911	-2.1660
H	-7.1928	4.1514	-2.9167
C	-7.2417	3.6473	-0.7760
H	-6.9097	4.6236	-0.4369
N	-8.0838	1.1184	-1.7140
C	-7.5783	2.6717	0.1225
H	-7.5232	2.8470	1.1933
H	-8.7070	0.8150	0.2911
O	-7.7765	1.8153	-3.9126
S	-9.1503	2.0987	-4.7683
O	-10.1066	2.8628	-3.9812
O	-8.7218	2.4728	-6.1063
C	-9.8224	0.3297	-4.9273
F	-10.2130	-0.1375	-3.7434
F	-8.8840	-0.4671	-5.4396
F	-10.8733	0.3640	-5.7546
84
Nidppf_e2_3PyOTf_A1_opt
C	-1.5933	0.3753	0.0137
C	-3.0004	0.6030	-0.0050
C	-3.6170	-0.2922	0.9393
C	-2.5661	-1.0753	1.5284
C	-1.3267	-0.6621	0.9553
H	-0.8650	0.8698	-0.6150
H	-3.5242	1.2916	-0.6555
H	-2.7000	-1.8808	2.2367
H	-0.3581	-1.0954	1.1672
C	-1.6328	-2.5131	-1.8630
C	-2.3889	-3.3213	-0.9630
C	-2.5295	-1.6206	-2.5225
H	-0.5588	-2.5395	-1.9923
C	-3.7552	-2.9246	-1.0546
H	-1.9925	-4.0703	-0.2906
C	-3.8542	-1.8671	-2.0258
H	-2.2578	-0.8525	-3.2334
H	-4.5738	-3.3230	-0.4696
Fe	-2.6215	-1.3309	-0.4986
P	-5.4246	-0.4225	1.1294
P	-5.4086	-0.9872	-2.3922
C	-5.6690	-1.9844	2.0619
C	-5.1358	-2.1817	3.3397
C	-6.4505	-2.9867	1.4840
C	-5.3561	-3.3787	4.0111
H	-4.5663	-1.3876	3.8163
C	-6.6728	-4.1839	2.1582
H	-6.8952	-2.8123	0.5052
C	-6.1202	-4.3826	3.4191
H	-4.9407	-3.5254	5.0041
H	-7.2878	-4.9546	1.7031
H	-6.2969	-5.3139	3.9497
C	-5.8045	0.8546	2.3995
C	-6.8754	0.6650	3.2811
C	-5.1558	2.0929	2.3753
C	-7.2911	1.6972	4.1145
H	-7.3941	-0.2887	3.3128
C	-5.5722	3.1220	3.2147
H	-4.3192	2.2552	1.7012
C	-6.6443	2.9303	4.0813
H	-8.1294	1.5354	4.7861
H	-5.0562	4.0777	3.1892
H	-6.9735	3.7367	4.7301
C	-6.2149	-2.1249	-3.5999
C	-7.3613	-1.6711	-4.2650
C	-5.7402	-3.4141	-3.8533
C	-8.0124	-2.4974	-5.1725
H	-7.7404	-0.6682	-4.0758
C	-6.4042	-4.2399	-4.7580
H	-4.8466	-3.7747	-3.3525
C	-7.5396	-3.7850	-5.4191
H	-8.8968	-2.1329	-5.6875
H	-6.0258	-5.2404	-4.9485
H	-8.0545	-4.4296	-6.1259
C	-4.8523	0.3853	-3.4834
C	-4.3168	0.1478	-4.7527
C	-4.9950	1.6994	-3.0353
C	-3.9042	1.2114	-5.5471
H	-4.2348	-0.8719	-5.1218
C	-4.5828	2.7636	-3.8318
H	-5.4582	1.8838	-2.0671
C	-4.0325	2.5203	-5.0861
H	-3.4897	1.0199	-6.5329
H	-4.7044	3.7829	-3.4762
H	-3.7155	3.3499	-5.7119
Ni	-6.5761	-0.2662	-0.7075
C	-8.3841	0.1225	-1.5068
C	-8.2492	0.5660	-0.1371
C	-8.0188	2.8038	-0.9789
H	-7.8480	3.8665	-0.8349
C	-8.0571	1.9545	0.0982
H	-7.9505	2.3151	1.1170
H	-8.7907	-0.8721	-1.7106
C	-8.2892	2.2972	-2.2767
H	-8.3634	2.9880	-3.1173
O	-8.7769	-0.2675	0.9233
S	-10.2339	0.0678	1.6082
O	-10.5227	1.4964	1.6067
O	-10.2865	-0.7583	2.8055
C	-11.4209	-0.7223	0.3457
F	-11.4388	-0.0021	-0.7757
F	-11.0290	-1.9686	0.0695
F	-12.6464	-0.7512	0.8755
N	-8.4901	1.0282	-2.5419
84
Nidppf_e2_3PyOTf_A2_opt
C	-1.5067	0.2669	-0.1138
C	-2.9032	0.5523	-0.1043
C	-3.5400	-0.3328	0.8352
C	-2.5116	-1.1643	1.3970
C	-1.2664	-0.7940	0.8083
H	-0.7692	0.7414	-0.7473
H	-3.4101	1.2763	-0.7289
H	-2.6660	-1.9738	2.0965
H	-0.3127	-1.2693	0.9967
C	-1.7060	-2.5908	-2.0361
C	-2.4623	-3.3821	-1.1226
C	-2.5887	-1.6573	-2.6555
H	-0.6381	-2.6533	-2.1993
C	-3.8155	-2.9363	-1.1682
H	-2.0729	-4.1525	-0.4705
C	-3.9084	-1.8628	-2.1233
H	-2.3034	-0.8869	-3.3578
H	-4.6241	-3.3070	-0.5520
Fe	-2.6129	-1.3903	-0.6309
P	-5.3469	-0.3756	1.0828
P	-5.4398	-0.9106	-2.4111
C	-5.6095	-1.9547	1.9967
C	-5.0545	-2.1892	3.2589
C	-6.4186	-2.9335	1.4150
C	-5.2801	-3.3969	3.9097
H	-4.4620	-1.4149	3.7399
C	-6.6463	-4.1420	2.0683
H	-6.8785	-2.7316	0.4474
C	-6.0716	-4.3769	3.3132
H	-4.8453	-3.5714	4.8899
H	-7.2810	-4.8940	1.6083
H	-6.2503	-5.3173	3.8268
C	-5.5709	0.8644	2.4256
C	-6.6223	0.7189	3.3376
C	-4.7767	2.0121	2.4843
C	-6.8611	1.6947	4.2966
H	-7.2509	-0.1679	3.3042
C	-5.0269	2.9923	3.4396
H	-3.9517	2.1394	1.7891
C	-6.0674	2.8368	4.3481
H	-7.6795	1.5701	4.9997
H	-4.4032	3.8812	3.4731
H	-6.2704	3.6071	5.0856
C	-6.2708	-1.9319	-3.7071
C	-6.9591	-1.3333	-4.7680
C	-6.3245	-3.3230	-3.5710
C	-7.6787	-2.1084	-5.6715
H	-6.9189	-0.2557	-4.9003
C	-7.0435	-4.0956	-4.4764
H	-5.7900	-3.8104	-2.7605
C	-7.7255	-3.4919	-5.5287
H	-8.2014	-1.6273	-6.4935
H	-7.0676	-5.1754	-4.3597
H	-8.2867	-4.0961	-6.2355
C	-4.8518	0.5387	-3.3811
C	-4.2232	0.4100	-4.6247
C	-5.0714	1.8148	-2.8581
C	-3.7958	1.5388	-5.3143
H	-4.0834	-0.5765	-5.0598
C	-4.6457	2.9451	-3.5504
H	-5.5939	1.9147	-1.9071
C	-4.0025	2.8078	-4.7759
H	-3.3058	1.4294	-6.2778
H	-4.8263	3.9321	-3.1342
H	-3.6714	3.6885	-5.3191
Ni	-6.5988	-0.2559	-0.6683
C	-8.2495	0.7429	-0.0496
C	-8.2196	2.1719	-0.0782
C	-8.5776	2.1569	-2.4303
H	-8.7458	2.6780	-3.3665
C	-8.5647	0.7863	-2.3904
H	-8.6975	0.1962	-3.2948
H	-8.5910	0.2518	0.8637
C	-8.3608	2.8836	-1.2324
H	-8.3496	3.9673	-1.2198
O	-8.0207	2.8120	1.1711
S	-9.2244	3.7320	1.8047
O	-9.8827	4.5346	0.7837
O	-8.6747	4.2895	3.0270
C	-10.4842	2.3979	2.3143
F	-9.8958	1.4652	3.0665
F	-11.0141	1.8269	1.2326
F	-11.4482	2.9925	3.0209
N	-8.4071	0.0541	-1.2487
84
Nidppf_e2_3PyOTf_A3_opt
C	-1.6846	0.5966	0.0255
C	-3.0956	0.7834	-0.0441
C	-3.7200	-0.1444	0.8627
C	-2.6700	-0.9044	1.4830
C	-1.4229	-0.4463	0.9634
H	-0.9473	1.1219	-0.5666
H	-3.6183	1.4725	-0.6947
H	-2.8086	-1.7228	2.1758
H	-0.4502	-0.8536	1.2061
C	-1.5655	-2.2234	-1.9241
C	-2.2540	-3.0944	-1.0284
C	-2.5313	-1.4016	-2.5765
H	-0.4930	-2.1642	-2.0551
C	-3.6482	-2.8059	-1.1148
H	-1.7981	-3.8138	-0.3612
C	-3.8317	-1.7549	-2.0805
H	-2.3260	-0.6123	-3.2868
H	-4.4298	-3.2701	-0.5284
Fe	-2.6402	-1.1354	-0.5464
P	-5.5245	-0.3371	0.9638
P	-5.4412	-0.9970	-2.4933
C	-5.7575	-1.9455	1.8265
C	-5.3227	-2.1508	3.1397
C	-6.4272	-2.9739	1.1601
C	-5.5243	-3.3788	3.7596
H	-4.8431	-1.3394	3.6819
C	-6.6313	-4.2024	1.7824
H	-6.7969	-2.7966	0.1507
C	-6.1736	-4.4078	3.0800
H	-5.1831	-3.5314	4.7797
H	-7.1562	-4.9944	1.2559
H	-6.3347	-5.3644	3.5689
C	-6.0110	0.8507	2.2762
C	-7.2777	0.7058	2.8574
C	-5.2486	1.9829	2.5748
C	-7.7668	1.6760	3.7226
H	-7.8879	-0.1600	2.6132
C	-5.7465	2.9559	3.4377
H	-4.2648	2.1075	2.1304
C	-7.0058	2.8080	4.0103
H	-8.7518	1.5549	4.1645
H	-5.1473	3.8344	3.6597
H	-7.3946	3.5716	4.6777
C	-6.1724	-2.2848	-3.5993
C	-7.3871	-1.9897	-4.2299
C	-5.5860	-3.5341	-3.8173
C	-7.9955	-2.9167	-5.0658
H	-7.8497	-1.0198	-4.0724
C	-6.2049	-4.4676	-4.6463
H	-4.6382	-3.7791	-3.3478
C	-7.4080	-4.1634	-5.2729
H	-8.9330	-2.6674	-5.5548
H	-5.7364	-5.4346	-4.8073
H	-7.8865	-4.8914	-5.9215
C	-4.9376	0.2940	-3.7060
C	-4.4921	-0.0249	-4.9926
C	-5.0034	1.6338	-3.3176
C	-4.1027	0.9833	-5.8674
H	-4.4538	-1.0645	-5.3090
C	-4.6087	2.6419	-4.1923
H	-5.3896	1.8848	-2.3315
C	-4.1564	2.3174	-5.4673
H	-3.7585	0.7280	-6.8657
H	-4.6686	3.6805	-3.8796
H	-3.8544	3.1031	-6.1541
Ni	-6.6294	-0.1481	-0.9145
C	-7.8398	2.1869	-0.1883
C	-8.3663	1.5222	-2.8095
H	-8.5712	1.2210	-3.8331
C	-7.8282	3.1427	-1.1672
C	-8.3653	0.5374	-1.7718
H	-8.9282	-0.3851	-1.9349
C	-8.1103	2.8307	-2.5163
H	-8.1111	3.6072	-3.2732
H	-7.6086	2.4471	0.8426
O	-7.4533	4.4594	-0.8135
S	-8.6284	5.6081	-0.6577
O	-7.9382	6.8838	-0.7420
O	-9.8052	5.2639	-1.4431
C	-9.0923	5.3721	1.1745
F	-9.7267	4.2122	1.3480
F	-7.9919	5.3956	1.9276
F	-9.8974	6.3761	1.5328
N	-8.1834	0.8876	-0.4341
84
Nidppf_e2_3PyOTf_A4_opt
C	-1.7376	0.4470	-0.1917
C	-3.1474	0.6536	-0.2489
C	-3.7767	-0.2484	0.6797
C	-2.7301	-1.0134	1.2987
C	-1.4814	-0.5853	0.7580
H	-1.0003	0.9521	-0.8013
H	-3.6594	1.3403	-0.9097
H	-2.8741	-1.8152	2.0095
H	-0.5128	-1.0047	0.9963
C	-1.6919	-2.4256	-2.0889
C	-2.4356	-3.2551	-1.1982
C	-2.6036	-1.5528	-2.7537
H	-0.6163	-2.4249	-2.2080
C	-3.8105	-2.8924	-1.3012
H	-2.0264	-3.9958	-0.5242
C	-3.9270	-1.8343	-2.2710
H	-2.3427	-0.7739	-3.4569
H	-4.6231	-3.3052	-0.7181
Fe	-2.7260	-1.2735	-0.7313
P	-5.5884	-0.3997	0.8786
P	-5.4956	-0.9786	-2.6230
C	-5.7389	-1.8895	1.9491
C	-5.2589	-1.9139	3.2624
C	-6.3620	-3.0257	1.4297
C	-5.3841	-3.0648	4.0322
H	-4.7979	-1.0241	3.6839
C	-6.4857	-4.1787	2.2000
H	-6.7600	-2.9920	0.4164
C	-5.9938	-4.1998	3.5012
H	-5.0105	-3.0748	5.0523
H	-6.9753	-5.0559	1.7868
H	-6.0942	-5.0963	4.1066
C	-5.9516	0.9644	2.0634
C	-7.0812	0.8682	2.8831
C	-5.1952	2.1396	2.0840
C	-7.4362	1.9224	3.7156
H	-7.6911	-0.0291	2.8644
C	-5.5588	3.1962	2.9140
H	-4.3095	2.2297	1.4624
C	-6.6794	3.0910	3.7316
H	-8.3158	1.8319	4.3466
H	-4.9593	4.1021	2.9234
H	-6.9624	3.9160	4.3792
C	-6.2375	-2.0493	-3.9279
C	-7.2241	-1.5103	-4.7636
C	-5.9313	-3.4085	-4.0371
C	-7.8823	-2.3097	-5.6899
H	-7.4610	-0.4506	-4.7057
C	-6.5954	-4.2082	-4.9636
H	-5.1610	-3.8432	-3.4064
C	-7.5726	-3.6643	-5.7906
H	-8.6382	-1.8730	-6.3364
H	-6.3407	-5.2615	-5.0420
H	-8.0879	-4.2899	-6.5137
C	-4.9686	0.4832	-3.6135
C	-4.3955	0.3583	-4.8833
C	-5.1855	1.7589	-3.0861
C	-4.0261	1.4913	-5.5996
H	-4.2518	-0.6293	-5.3150
C	-4.8145	2.8929	-3.8032
H	-5.6654	1.8583	-2.1141
C	-4.2324	2.7596	-5.0596
H	-3.5817	1.3855	-6.5853
H	-4.9916	3.8782	-3.3827
H	-3.9479	3.6432	-5.6239
Ni	-6.7693	-0.5089	-0.9327
C	-8.9658	1.8165	0.0585
C	-8.5868	2.0344	-1.2858
C	-8.7209	-0.4562	-0.2516
H	-8.9575	-1.4313	0.1760
C	-8.4724	0.9927	-2.1722
H	-8.3220	1.1902	-3.2290
H	-9.1868	2.6693	0.7016
O	-8.3560	3.3662	-1.6976
S	-9.5621	4.1788	-2.4864
O	-10.6817	3.2924	-2.7685
O	-9.6971	5.4846	-1.8627
C	-8.6378	4.4718	-4.1200
F	-8.3594	3.3058	-4.7102
F	-9.4221	5.1952	-4.9213
F	-7.5036	5.1350	-3.8916
N	-9.0542	0.6111	0.5601
C	-8.5979	-0.3329	-1.6836
H	-8.8178	-1.1496	-2.3694
84
Nidppf_e2_3PyOTf_A5_opt
C	-1.7481	0.6558	0.1777
C	-3.1637	0.7949	0.0926
C	-3.7681	-0.2227	0.9118
C	-2.7015	-0.9882	1.4954
C	-1.4639	-0.4452	1.0388
H	-1.0205	1.2538	-0.3544
H	-3.7016	1.5183	-0.5055
H	-2.8193	-1.8627	2.1201
H	-0.4808	-0.8341	1.2697
C	-1.4871	-1.9774	-1.9974
C	-2.1004	-2.9496	-1.1535
C	-2.5165	-1.1928	-2.5938
H	-0.4233	-1.8317	-2.1313
C	-3.5135	-2.7592	-1.2128
H	-1.5866	-3.6734	-0.5349
C	-3.7827	-1.6712	-2.1165
H	-2.3782	-0.3522	-3.2599
H	-4.2510	-3.3146	-0.6486
Fe	-2.6244	-1.0642	-0.5437
P	-5.5679	-0.4793	0.9841
P	-5.4272	-0.9649	-2.4926
C	-5.7501	-2.1723	1.6831
C	-5.3185	-2.4942	2.9740
C	-6.3666	-3.1555	0.9052
C	-5.4712	-3.7871	3.4620
H	-4.8776	-1.7244	3.6028
C	-6.5213	-4.4494	1.3954
H	-6.7303	-2.8959	-0.0885
C	-6.0678	-4.7677	2.6717
H	-5.1312	-4.0292	4.4651
H	-7.0038	-5.2049	0.7819
H	-6.1898	-5.7761	3.0572
C	-6.0727	0.5648	2.4117
C	-7.2709	0.2740	3.0755
C	-5.3810	1.7330	2.7399
C	-7.7620	1.1332	4.0506
H	-7.8184	-0.6336	2.8311
C	-5.8791	2.5945	3.7137
H	-4.4504	1.9737	2.2337
C	-7.0698	2.3000	4.3695
H	-8.6905	0.8935	4.5612
H	-5.3328	3.5009	3.9582
H	-7.4582	2.9751	5.1263
C	-6.2009	-2.2838	-3.5271
C	-7.3416	-1.9465	-4.2673
C	-5.7391	-3.6018	-3.5624
C	-8.0006	-2.9042	-5.0268
H	-7.6956	-0.9204	-4.2740
C	-6.4114	-4.5633	-4.3149
H	-4.8418	-3.8819	-3.0204
C	-7.5423	-4.2202	-5.0467
H	-8.8726	-2.6188	-5.6085
H	-6.0375	-5.5832	-4.3358
H	-8.0603	-4.9703	-5.6375
C	-4.9866	0.3133	-3.7389
C	-4.7371	0.0028	-5.0789
C	-4.9144	1.6437	-3.3200
C	-4.4268	1.0117	-5.9832
H	-4.7980	-1.0282	-5.4161
C	-4.5945	2.6512	-4.2248
H	-5.1429	1.8924	-2.2867
C	-4.3552	2.3366	-5.5584
H	-4.2466	0.7644	-7.0253
H	-4.5524	3.6833	-3.8887
H	-4.1225	3.1235	-6.2701
Ni	-6.6249	-0.1517	-0.8786
C	-8.0857	1.6855	-2.5988
C	-7.7775	2.9190	-2.1114
H	-7.5923	3.7530	-2.7831
C	-7.9634	2.1694	0.0516
H	-7.9368	2.3991	1.1182
O	-8.1011	1.4396	-3.9960
S	-9.2741	2.0774	-4.9477
O	-9.6174	3.4332	-4.5501
O	-8.8968	1.6990	-6.2979
C	-10.7497	0.9798	-4.4618
F	-11.1212	1.2313	-3.2066
F	-10.4112	-0.3101	-4.5735
F	-11.7625	1.2427	-5.2885
C	-8.2952	0.5505	-1.7625
H	-8.8452	-0.2981	-2.1675
C	-8.2817	0.8350	-0.3469
H	-8.8021	0.1941	0.3646
N	-7.6973	3.1636	-0.7669
84
Nidppf_e2_3PyOTf_A6_opt
C	-1.0710	-1.3554	-1.0174
C	-2.3351	-0.8689	-0.5727
C	-3.0553	-1.9631	0.0247
C	-2.2170	-3.1261	-0.0717
C	-1.0011	-2.7471	-0.7140
H	-0.3200	-0.7770	-1.5388
H	-2.7096	0.1380	-0.7050
H	-2.4874	-4.1245	0.2427
H	-0.1866	-3.4130	-0.9671
C	-2.2158	-2.9039	-3.8687
C	-3.0546	-3.8758	-3.2473
C	-2.8811	-1.6426	-3.8219
H	-1.2248	-3.0801	-4.2662
C	-4.2397	-3.2183	-2.8071
H	-2.8158	-4.9193	-3.0915
C	-4.1444	-1.8265	-3.1624
H	-2.4766	-0.7007	-4.1648
H	-5.0568	-3.6709	-2.2596
Fe	-2.6194	-2.3577	-1.9262
P	-4.7803	-1.8355	0.6007
P	-5.4141	-0.6158	-2.6716
C	-5.2090	-3.5767	1.0120
C	-4.5290	-4.2863	2.0084
C	-6.2669	-4.1892	0.3375
C	-4.8938	-5.5935	2.3071
H	-3.7234	-3.8067	2.5591
C	-6.6361	-5.4970	0.6421
H	-6.8182	-3.6330	-0.4182
C	-5.9467	-6.2007	1.6236
H	-4.3626	-6.1379	3.0829
H	-7.4725	-5.9507	0.1192
H	-6.2358	-7.2191	1.8674
C	-4.6013	-1.0891	2.2769
C	-5.5824	-1.3456	3.2431
C	-3.5876	-0.1734	2.5718
C	-5.5446	-0.7055	4.4759
H	-6.3716	-2.0642	3.0359
C	-3.5545	0.4684	3.8069
H	-2.8093	0.0300	1.8423
C	-4.5318	0.2072	4.7615
H	-6.3085	-0.9228	5.2173
H	-2.7553	1.1716	4.0242
H	-4.5030	0.7073	5.7252
C	-6.5577	-0.6297	-4.1149
C	-7.3053	0.5166	-4.4081
C	-6.7887	-1.7983	-4.8450
C	-8.2600	0.4923	-5.4183
H	-7.1445	1.4305	-3.8417
C	-7.7473	-1.8185	-5.8538
H	-6.2149	-2.6958	-4.6315
C	-8.4856	-0.6755	-6.1430
H	-8.8319	1.3898	-5.6366
H	-7.9163	-2.7332	-6.4150
H	-9.2340	-0.6932	-6.9299
C	-4.5932	1.0175	-2.8624
C	-4.0947	1.4633	-4.0907
C	-4.5083	1.8523	-1.7458
C	-3.4866	2.7096	-4.1879
H	-4.2063	0.8428	-4.9764
C	-3.9031	3.1020	-1.8457
H	-4.9381	1.5211	-0.8008
C	-3.3846	3.5276	-3.0643
H	-3.1022	3.0497	-5.1454
H	-3.8486	3.7468	-0.9733
H	-2.9155	4.5042	-3.1450
Ni	-6.2597	-0.9357	-0.7018
C	-8.7796	0.3664	-1.4814
C	-8.2500	-0.8198	-0.8994
C	-7.8408	-0.8259	0.4805
H	-7.9763	-1.7010	1.1141
C	-8.0957	1.5930	0.3209
H	-7.9940	2.5863	0.7530
H	-9.2764	0.2963	-2.4493
O	-8.5646	-2.0724	-1.5345
S	-10.0099	-2.7938	-1.2073
O	-9.7338	-4.1789	-0.8463
O	-10.8704	-1.9177	-0.4246
C	-10.6833	-2.8437	-2.9847
F	-9.8648	-3.5554	-3.7593
F	-10.7983	-1.6075	-3.4707
F	-11.8868	-3.4232	-2.9585
C	-7.7437	0.4857	1.0493
H	-7.4035	0.5942	2.0760
N	-8.6717	1.5460	-0.9226
84
Nidppf_e2_3PyOTf_B1_opt
C	-1.4842	-0.7448	0.0131
C	-2.7120	-0.0227	-0.0601
C	-3.6988	-0.7376	0.7045
C	-3.0608	-1.9076	1.2369
C	-1.7021	-1.9110	0.8053
H	-0.5633	-0.4758	-0.4871
H	-2.8780	0.8933	-0.6112
H	-3.5462	-2.6689	1.8324
H	-0.9748	-2.6850	1.0124
C	-2.2225	-3.0666	-2.3362
C	-3.2236	-3.7806	-1.6129
C	-2.8084	-1.8729	-2.8526
H	-1.1840	-3.3542	-2.4359
C	-4.4327	-3.0301	-1.6751
H	-3.0818	-4.7068	-1.0724
C	-4.1863	-1.8404	-2.4472
H	-2.2900	-1.0975	-3.3992
H	-5.3738	-3.2853	-1.2052
Fe	-2.9665	-1.8962	-0.8177
P	-5.4578	-0.2646	0.8744
P	-5.4455	-0.5427	-2.6397
C	-6.0040	-1.4891	2.1408
C	-5.8085	-1.2893	3.5094
C	-6.6197	-2.6661	1.7040
C	-6.2196	-2.2558	4.4222
H	-5.3414	-0.3740	3.8628
C	-7.0255	-3.6337	2.6171
H	-6.7999	-2.8220	0.6431
C	-6.8255	-3.4288	3.9792
H	-6.0703	-2.0885	5.4853
H	-7.5128	-4.5350	2.2573
H	-7.1515	-4.1772	4.6960
C	-5.3482	1.3058	1.8267
C	-6.5167	2.0690	1.9435
C	-4.1682	1.7578	2.4253
C	-6.5005	3.2602	2.6609
H	-7.4386	1.7292	1.4745
C	-4.1580	2.9562	3.1338
H	-3.2569	1.1727	2.3407
C	-5.3229	3.7082	3.2544
H	-7.4134	3.8421	2.7517
H	-3.2367	3.2995	3.5964
H	-5.3128	4.6422	3.8094
C	-6.2563	-0.9613	-4.2346
C	-6.8554	0.0535	-4.9903
C	-6.4410	-2.2929	-4.6169
C	-7.6125	-0.2593	-6.1135
H	-6.7297	1.0929	-4.6974
C	-7.2034	-2.6021	-5.7391
H	-5.9883	-3.0914	-4.0353
C	-7.7924	-1.5883	-6.4896
H	-8.0670	0.5381	-6.6949
H	-7.3372	-3.6409	-6.0271
H	-8.3871	-1.8324	-7.3650
C	-4.4958	0.9667	-3.0895
C	-3.7369	1.0464	-4.2619
C	-4.5632	2.0758	-2.2431
C	-3.0277	2.2046	-4.5596
H	-3.7185	0.2061	-4.9515
C	-3.8553	3.2364	-2.5439
H	-5.1744	2.0225	-1.3433
C	-3.0813	3.2989	-3.6982
H	-2.4377	2.2575	-5.4703
H	-3.9150	4.0916	-1.8769
H	-2.5289	4.2038	-3.9350
Ni	-6.7141	-0.3564	-0.8984
C	-9.1326	-0.3244	-2.5587
C	-9.6265	0.9339	-2.3450
H	-10.0824	1.4999	-3.1512
C	-8.4966	-0.9869	-1.4786
C	-8.5757	-0.4231	-0.1500
H	-8.5832	-1.0673	0.7301
C	-9.5849	1.4719	-1.0308
H	-10.0019	2.4632	-0.8474
H	-9.1875	-0.8110	-3.5281
O	-8.2506	-2.4085	-1.6024
S	-9.4640	-3.4657	-1.2470
O	-8.8803	-4.5171	-0.4230
O	-10.6984	-2.7708	-0.9115
C	-9.6908	-4.2321	-2.9720
F	-8.5320	-4.7340	-3.4051
F	-10.1263	-3.3102	-3.8327
F	-10.5922	-5.2134	-2.8819
N	-9.1413	0.8250	0.0222
84
Nidppf_e2_3PyOTf_B2_opt
C	-1.5389	0.2714	-0.0443
C	-2.9431	0.5138	-0.0721
C	-3.5771	-0.3865	0.8555
C	-2.5389	-1.1866	1.4446
C	-1.2906	-0.7796	0.8869
H	-0.8004	0.7667	-0.6603
H	-3.4528	1.2186	-0.7161
H	-2.6868	-1.9984	2.1428
H	-0.3281	-1.2245	1.1025
C	-1.5981	-2.6109	-1.9492
C	-2.3782	-3.4111	-1.0633
C	-2.4694	-1.6940	-2.6085
H	-0.5235	-2.6570	-2.0682
C	-3.7353	-2.9869	-1.1645
H	-2.0032	-4.1729	-0.3930
C	-3.8048	-1.9192	-2.1282
H	-2.1711	-0.9227	-3.3047
H	-4.5648	-3.3686	-0.5834
Fe	-2.5799	-1.4199	-0.5851
P	-5.3877	-0.5001	1.0366
P	-5.3396	-1.0007	-2.4808
C	-5.6416	-2.0611	1.9705
C	-5.1129	-2.2588	3.2501
C	-6.4268	-3.0614	1.3938
C	-5.3433	-3.4520	3.9249
H	-4.5398	-1.4669	3.7260
C	-6.6603	-4.2544	2.0714
H	-6.8678	-2.8878	0.4130
C	-6.1134	-4.4525	3.3349
H	-4.9314	-3.5980	4.9195
H	-7.2796	-5.0223	1.6170
H	-6.2987	-5.3803	3.8687
C	-5.7577	0.7827	2.3032
C	-6.7974	0.5868	3.2193
C	-5.1311	2.0312	2.2422
C	-7.2002	1.6217	4.0559
H	-7.3067	-0.3701	3.2734
C	-5.5352	3.0625	3.0837
H	-4.3229	2.2017	1.5366
C	-6.5731	2.8630	3.9892
H	-8.0158	1.4542	4.7534
H	-5.0400	4.0276	3.0259
H	-6.8938	3.6723	4.6388
C	-6.1177	-2.0371	-3.7927
C	-6.9625	-1.4340	-4.7315
C	-5.9705	-3.4267	-3.8088
C	-7.6421	-2.2047	-5.6670
H	-7.0708	-0.3529	-4.7411
C	-6.6555	-4.1961	-4.7456
H	-5.3070	-3.9123	-3.0991
C	-7.4942	-3.5897	-5.6749
H	-8.2866	-1.7211	-6.3958
H	-6.5261	-5.2747	-4.7510
H	-8.0257	-4.1915	-6.4063
C	-4.7682	0.4623	-3.4344
C	-4.1270	0.3448	-4.6722
C	-5.0258	1.7331	-2.9146
C	-3.7222	1.4828	-5.3602
H	-3.9595	-0.6394	-5.1031
C	-4.6241	2.8719	-3.6070
H	-5.5645	1.8275	-1.9724
C	-3.9668	2.7473	-4.8265
H	-3.2226	1.3843	-6.3198
H	-4.8391	3.8539	-3.1959
H	-3.6555	3.6349	-5.3702
Ni	-6.5620	-0.3822	-0.7971
C	-8.4374	2.2593	-2.1612
C	-8.5815	0.9484	-2.5208
C	-8.4159	-0.0863	-1.5491
C	-8.2654	0.3558	-0.1872
H	-8.7872	-1.0874	-1.7659
H	-8.8383	0.6866	-3.5432
H	-8.5402	3.0522	-2.8987
O	-8.6950	-0.4915	0.9039
S	-10.2148	-0.3156	1.5152
O	-10.8994	0.8264	0.9255
O	-10.1183	-0.5502	2.9492
C	-11.0037	-1.8853	0.7903
F	-11.0692	-1.7950	-0.5409
F	-10.2780	-2.9560	1.1240
F	-12.2366	-2.0141	1.2852
C	-8.1565	1.7599	0.0628
H	-8.0316	2.0947	1.0946
N	-8.1827	2.6714	-0.8806
84
Nidppf_e2_3PyOTf_B3_opt
C	-1.6007	0.6224	0.0944
C	-3.0130	0.8034	0.0411
C	-3.6267	-0.1452	0.9332
C	-2.5671	-0.9084	1.5333
C	-1.3263	-0.4348	1.0119
H	-0.8711	1.1618	-0.4945
H	-3.5459	1.5055	-0.5869
H	-2.6915	-1.7405	2.2120
H	-0.3497	-0.8416	1.2397
C	-1.5047	-2.1871	-1.9026
C	-2.1884	-3.0604	-1.0067
C	-2.4709	-1.3501	-2.5329
H	-0.4339	-2.1377	-2.0500
C	-3.5811	-2.7578	-1.0689
H	-1.7306	-3.7919	-0.3541
C	-3.7693	-1.6972	-2.0250
H	-2.2670	-0.5569	-3.2389
H	-4.3531	-3.2140	-0.4646
Fe	-2.5548	-1.1056	-0.4978
P	-5.4373	-0.3035	1.0842
P	-5.3470	-0.8452	-2.3790
C	-5.6974	-1.9999	1.7551
C	-5.2150	-2.3891	3.0089
C	-6.4331	-2.9134	0.9960
C	-5.4322	-3.6814	3.4737
H	-4.6892	-1.6699	3.6318
C	-6.6548	-4.2058	1.4637
H	-6.8324	-2.6009	0.0314
C	-6.1476	-4.5934	2.6999
H	-5.0514	-3.9754	4.4478
H	-7.2302	-4.9055	0.8641
H	-6.3207	-5.6005	3.0685
C	-5.7882	0.7214	2.5700
C	-6.9192	0.4424	3.3452
C	-5.0113	1.8403	2.8771
C	-7.2558	1.2602	4.4154
H	-7.5349	-0.4242	3.1147
C	-5.3592	2.6635	3.9440
H	-4.1282	2.0674	2.2861
C	-6.4795	2.3764	4.7149
H	-8.1356	1.0351	5.0113
H	-4.7512	3.5347	4.1704
H	-6.7569	3.0275	5.5381
C	-6.2808	-2.1074	-3.3522
C	-7.3416	-1.6696	-4.1558
C	-6.0342	-3.4791	-3.2540
C	-8.1316	-2.5799	-4.8453
H	-7.5341	-0.6055	-4.2600
C	-6.8343	-4.3908	-3.9397
H	-5.2037	-3.8432	-2.6580
C	-7.8850	-3.9469	-4.7341
H	-8.9422	-2.2207	-5.4730
H	-6.6250	-5.4538	-3.8572
H	-8.5050	-4.6594	-5.2704
C	-4.8197	0.3344	-3.6873
C	-4.4514	-0.0945	-4.9672
C	-4.7850	1.6962	-3.3846
C	-4.0485	0.8296	-5.9235
H	-4.4852	-1.1529	-5.2134
C	-4.3824	2.6210	-4.3439
H	-5.1040	2.0370	-2.4031
C	-4.0128	2.1885	-5.6126
H	-3.7655	0.4905	-6.9160
H	-4.3794	3.6792	-4.1011
H	-3.7063	2.9094	-6.3654
Ni	-6.5008	0.0568	-0.7674
C	-8.1474	1.0595	-0.2263
C	-7.9033	2.4405	0.0399
C	-7.9624	1.7738	-2.5707
H	-8.0342	1.5483	-3.6368
H	-8.6900	0.4810	0.5194
C	-7.6331	3.3489	-0.9410
H	-7.4297	4.3872	-0.6934
O	-7.9261	2.8442	1.3976
S	-9.1458	3.8077	1.9311
O	-9.5661	4.7596	0.9143
O	-8.7699	4.1849	3.2818
C	-10.5606	2.5461	2.0866
F	-10.1668	1.4887	2.8016
F	-10.9512	2.1405	0.8768
F	-11.5822	3.1417	2.7061
C	-8.1886	0.7237	-1.6336
H	-8.7049	-0.1733	-1.9778
N	-7.6657	3.0171	-2.2677
84
Nidppf_e2_3PyOTf_B4_opt
C	-1.6306	0.4082	-0.0514
C	-3.0370	0.6381	-0.0797
C	-3.6634	-0.2700	0.8458
C	-2.6185	-1.0643	1.4313
C	-1.3737	-0.6443	0.8756
H	-0.8964	0.9122	-0.6654
H	-3.5517	1.3380	-0.7245
H	-2.7604	-1.8793	2.1272
H	-0.4074	-1.0819	1.0897
C	-1.6586	-2.4349	-1.9890
C	-2.3953	-3.2675	-1.0951
C	-2.5741	-1.5484	-2.6300
H	-0.5851	-2.4420	-2.1254
C	-3.7686	-2.8913	-1.1728
H	-1.9819	-4.0191	-0.4359
C	-3.8912	-1.8223	-2.1284
H	-2.3207	-0.7662	-3.3325
H	-4.5767	-3.3104	-0.5882
Fe	-2.6561	-1.2895	-0.6000
P	-5.4722	-0.4206	1.0157
P	-5.4628	-0.9686	-2.4909
C	-5.6801	-1.9592	2.0004
C	-5.1748	-2.0901	3.2983
C	-6.3943	-3.0183	1.4361
C	-5.3607	-3.2723	4.0058
H	-4.6478	-1.2576	3.7581
C	-6.5801	-4.2022	2.1449
H	-6.8117	-2.9006	0.4366
C	-6.0591	-4.3312	3.4284
H	-4.9654	-3.3665	5.0133
H	-7.1379	-5.0194	1.6969
H	-6.2053	-5.2526	3.9850
C	-5.8960	0.8866	2.2398
C	-7.0037	0.7168	3.0799
C	-5.2813	2.1413	2.1787
C	-7.4844	1.7794	3.8372
H	-7.4949	-0.2515	3.1392
C	-5.7677	3.2039	2.9344
H	-4.4210	2.2927	1.5330
C	-6.8737	3.0294	3.7612
H	-8.3437	1.6319	4.4855
H	-5.2827	4.1738	2.8713
H	-7.2567	3.8613	4.3450
C	-6.2156	-2.0955	-3.7433
C	-7.3625	-1.6556	-4.4173
C	-5.7055	-3.3668	-4.0185
C	-7.9781	-2.4764	-5.3542
H	-7.7680	-0.6664	-4.2113
C	-6.3345	-4.1881	-4.9519
H	-4.8103	-3.7166	-3.5127
C	-7.4699	-3.7463	-5.6217
H	-8.8623	-2.1214	-5.8762
H	-5.9278	-5.1741	-5.1591
H	-7.9570	-4.3867	-6.3518
C	-4.9160	0.4460	-3.5350
C	-4.4204	0.2645	-4.8295
C	-5.0239	1.7398	-3.0216
C	-4.0186	1.3609	-5.5846
H	-4.3610	-0.7368	-5.2495
C	-4.6232	2.8372	-3.7772
H	-5.4501	1.8840	-2.0301
C	-4.1166	2.6478	-5.0592
H	-3.6363	1.2117	-6.5905
H	-4.7224	3.8389	-3.3683
H	-3.8102	3.5029	-5.6551
Ni	-6.6443	-0.3068	-0.8027
C	-8.0910	1.9097	-0.0072
C	-7.9830	2.7377	-1.0875
C	-8.4562	0.1114	-1.6107
H	-8.8875	-0.8625	-1.8526
C	-8.2319	2.2744	-2.4037
H	-8.2275	2.9802	-3.2346
H	-7.9732	2.2965	1.0002
O	-7.5589	4.0758	-0.9000
S	-8.6733	5.2890	-0.9637
O	-7.9315	6.4844	-1.3252
O	-9.8885	4.8453	-1.6298
C	-9.0824	5.4592	0.8854
F	-9.6296	4.3318	1.3454
F	-7.9721	5.7270	1.5743
F	-9.9500	6.4631	1.0322
C	-8.3660	0.5317	-0.2319
H	-8.7848	-0.0604	0.5812
N	-8.4758	1.0153	-2.6574
84
Nidppf_e2_3PyOTf_B5_opt
C	-4.8192	-3.1930	-2.0712
C	-5.1267	-2.1266	-2.9661
C	-4.3484	-2.3016	-4.1632
C	-3.5555	-3.4857	-3.9857
C	-3.8477	-4.0281	-2.6992
H	-5.2191	-3.3188	-1.0739
H	-5.8074	-1.3052	-2.7821
H	-2.8227	-3.8644	-4.6849
H	-3.3758	-4.8962	-2.2578
C	-1.9200	-1.8805	-0.8933
C	-1.1405	-2.1206	-2.0640
C	-2.6869	-0.6969	-1.1054
H	-1.9543	-2.5066	-0.0115
C	-1.4333	-1.0937	-3.0100
H	-0.4778	-2.9601	-2.2281
C	-2.3901	-0.1988	-2.4166
H	-3.3966	-0.2585	-0.4167
H	-1.0231	-1.0103	-4.0078
Fe	-3.1355	-2.1055	-2.5363
P	-4.3651	-1.1003	-5.5298
P	-3.1339	1.2424	-3.2559
C	-2.8798	-1.5560	-6.5174
C	-2.7862	-2.7728	-7.2007
C	-1.8218	-0.6470	-6.5927
C	-1.6405	-3.0826	-7.9253
H	-3.6191	-3.4715	-7.1755
C	-0.6744	-0.9591	-7.3166
H	-1.9083	0.3124	-6.0849
C	-0.5811	-2.1788	-7.9798
H	-1.5757	-4.0294	-8.4540
H	0.1413	-0.2436	-7.3680
H	0.3114	-2.4222	-8.5493
C	-5.7346	-1.7099	-6.5941
C	-5.7879	-1.2799	-7.9263
C	-6.8059	-2.4405	-6.0748
C	-6.8868	-1.5801	-8.7209
H	-4.9591	-0.7118	-8.3436
C	-7.9096	-2.7340	-6.8725
H	-6.7780	-2.7855	-5.0451
C	-7.9558	-2.3038	-8.1942
H	-6.9122	-1.2448	-9.7539
H	-8.7356	-3.3043	-6.4567
H	-8.8180	-2.5322	-8.8139
C	-1.6533	2.2591	-3.6532
C	-1.7822	3.2118	-4.6704
C	-0.4296	2.1215	-2.9908
C	-0.7025	4.0207	-5.0106
H	-2.7333	3.3105	-5.1914
C	0.6491	2.9277	-3.3410
H	-0.3207	1.3840	-2.2002
C	0.5146	3.8783	-4.3496
H	-0.8114	4.7596	-5.7995
H	1.5969	2.8145	-2.8221
H	1.3589	4.5057	-4.6214
C	-3.9093	2.1395	-1.8493
C	-3.3087	3.2265	-1.2103
C	-5.2052	1.7609	-1.4780
C	-3.9929	3.9165	-0.2132
H	-2.3104	3.5426	-1.4987
C	-5.8794	2.4414	-0.4712
H	-5.6957	0.9455	-2.0050
C	-5.2762	3.5263	0.1588
H	-3.5209	4.7662	0.2720
H	-6.8893	2.1467	-0.2028
H	-5.8118	4.0745	0.9285
Ni	-4.4909	0.9553	-4.9371
C	-7.9354	1.9168	-4.6710
C	-7.2387	2.9279	-3.9698
C	-5.9657	1.7169	-6.0691
H	-5.6353	1.5851	-7.1010
C	-5.9468	3.2508	-4.2783
H	-5.3941	3.9710	-3.6767
H	-8.9473	1.6519	-4.3836
O	-7.8323	3.5323	-2.8383
S	-8.9636	4.7100	-3.0586
O	-9.6047	4.5910	-4.3603
O	-9.6861	4.7925	-1.8004
C	-7.8349	6.2404	-3.1258
F	-7.1007	6.2270	-4.2395
F	-8.6044	7.3319	-3.1156
F	-7.0297	6.2544	-2.0621
C	-7.2942	1.3155	-5.7181
H	-7.7805	0.5375	-6.3006
N	-5.2863	2.6845	-5.3278
84
Nidppf_e2_3PyOTf_B6_opt
C	-1.7414	0.6951	0.2128
C	-3.1567	0.8344	0.1266
C	-3.7619	-0.1959	0.9289
C	-2.6964	-0.9690	1.5043
C	-1.4581	-0.4184	1.0588
H	-1.0123	1.3005	-0.3090
H	-3.6960	1.5646	-0.4624
H	-2.8169	-1.8517	2.1171
H	-0.4749	-0.8093	1.2863
C	-1.4740	-1.8912	-2.0089
C	-2.0641	-2.8837	-1.1720
C	-2.5217	-1.1174	-2.5874
H	-0.4139	-1.7263	-2.1503
C	-3.4806	-2.7168	-1.2180
H	-1.5334	-3.6062	-0.5660
C	-3.7758	-1.6230	-2.1064
H	-2.4028	-0.2680	-3.2462
H	-4.2040	-3.2941	-0.6574
Fe	-2.6134	-1.0151	-0.5344
P	-5.5598	-0.4479	0.9890
P	-5.4355	-0.9462	-2.4742
C	-5.7531	-2.1559	1.6486
C	-5.3513	-2.4991	2.9435
C	-6.3522	-3.1255	0.8406
C	-5.5135	-3.8002	3.4061
H	-4.9261	-1.7394	3.5952
C	-6.5166	-4.4273	1.3056
H	-6.6973	-2.8491	-0.1549
C	-6.0913	-4.7674	2.5860
H	-5.1971	-4.0586	4.4127
H	-6.9865	-5.1717	0.6691
H	-6.2222	-5.7820	2.9519
C	-6.0682	0.5516	2.4443
C	-7.3810	0.4024	2.9104
C	-5.2425	1.5164	3.0248
C	-7.8503	1.1977	3.9472
H	-8.0382	-0.3286	2.4451
C	-5.7210	2.3179	4.0591
H	-4.2225	1.6406	2.6714
C	-7.0228	2.1613	4.5226
H	-8.8697	1.0733	4.3016
H	-5.0702	3.0648	4.5053
H	-7.3943	2.7868	5.3291
C	-6.1984	-2.2926	-3.4801
C	-7.3883	-1.9964	-4.1583
C	-5.6844	-3.5897	-3.5544
C	-8.0441	-2.9732	-4.8954
H	-7.7847	-0.9865	-4.1321
C	-6.3543	-4.5714	-4.2821
H	-4.7509	-3.8378	-3.0604
C	-7.5341	-4.2689	-4.9523
H	-8.9555	-2.7198	-5.4291
H	-5.9408	-5.5750	-4.3322
H	-8.0506	-5.0349	-5.5234
C	-5.0233	0.3174	-3.7460
C	-4.7932	-0.0112	-5.0851
C	-4.9535	1.6545	-3.3480
C	-4.5039	0.9860	-6.0092
H	-4.8538	-1.0476	-5.4062
C	-4.6515	2.6498	-4.2722
H	-5.1682	1.9158	-2.3140
C	-4.4317	2.3174	-5.6051
H	-4.3402	0.7241	-7.0504
H	-4.6077	3.6872	-3.9523
H	-4.2137	3.0949	-6.3318
Ni	-6.6199	-0.0984	-0.8866
C	-8.1178	1.7797	-2.7094
C	-7.8607	3.0540	-2.3140
H	-7.7561	3.8537	-3.0379
C	-7.7290	3.2828	-0.9186
H	-7.5486	4.2841	-0.5421
C	-7.8450	2.2303	-0.0461
H	-7.7245	2.3808	1.0252
O	-8.1564	1.4105	-4.0772
S	-9.3462	1.9572	-5.0632
O	-9.6907	3.3412	-4.7763
O	-8.9843	1.4701	-6.3819
C	-10.8107	0.8997	-4.4658
F	-11.1592	1.2489	-3.2283
F	-10.4730	-0.3941	-4.4842
F	-11.8375	1.0999	-5.2935
C	-8.2512	0.6980	-1.7856
H	-8.8537	-0.1631	-2.0880
N	-8.1686	0.9520	-0.4179
80
Nidppf_e2_5OTf_opt
C	-1.4430	-0.7140	0.2512
C	-2.7093	-0.0639	0.1811
C	-3.6854	-0.9042	0.8200
C	-2.9980	-2.0751	1.2837
C	-1.6225	-1.9577	0.9247
H	-0.5190	-0.3460	-0.1746
H	-2.9094	0.8884	-0.2921
H	-3.4487	-2.9129	1.7969
H	-0.8577	-2.7020	1.1037
C	-1.9326	-2.8153	-2.3559
C	-2.9003	-3.6704	-1.7491
C	-2.5897	-1.6179	-2.7690
H	-0.8732	-3.0174	-2.4446
C	-4.1591	-3.0013	-1.7808
H	-2.7063	-4.6381	-1.3059
C	-3.9776	-1.7231	-2.4146
H	-2.1180	-0.7535	-3.2158
H	-5.0989	-3.3694	-1.3891
Fe	-2.8105	-1.8697	-0.7546
P	-5.4656	-0.4669	0.9059
P	-5.3316	-0.5152	-2.5704
C	-6.1103	-1.6872	2.1231
C	-6.7569	-1.2881	3.2949
C	-6.0965	-3.0467	1.7866
C	-7.3636	-2.2321	4.1193
H	-6.8011	-0.2357	3.5589
C	-6.6912	-3.9877	2.6180
H	-5.6284	-3.3691	0.8600
C	-7.3294	-3.5823	3.7880
H	-7.8701	-1.9057	5.0231
H	-6.6697	-5.0388	2.3440
H	-7.8060	-4.3156	4.4320
C	-5.3499	1.0918	1.8781
C	-6.1903	2.1581	1.5549
C	-4.4284	1.2349	2.9211
C	-6.1188	3.3516	2.2691
H	-6.9107	2.0432	0.7505
C	-4.3582	2.4265	3.6322
H	-3.7649	0.4111	3.1730
C	-5.2033	3.4866	3.3071
H	-6.7822	4.1725	2.0131
H	-3.6417	2.5303	4.4423
H	-5.1459	4.4172	3.8649
C	-6.0474	-0.9463	-4.2117
C	-6.9522	-0.0483	-4.7899
C	-5.7950	-2.1621	-4.8491
C	-7.5876	-0.3601	-5.9842
H	-7.1555	0.9022	-4.3018
C	-6.4405	-2.4759	-6.0438
H	-5.0908	-2.8663	-4.4150
C	-7.3371	-1.5790	-6.6129
H	-8.2848	0.3470	-6.4245
H	-6.2366	-3.4255	-6.5305
H	-7.8397	-1.8254	-7.5437
C	-4.4637	1.0596	-2.9688
C	-3.7630	1.2337	-4.1665
C	-4.5250	2.1121	-2.0535
C	-3.1090	2.4330	-4.4262
H	-3.7441	0.4324	-4.9012
C	-3.8722	3.3134	-2.3152
H	-5.0929	1.9841	-1.1341
C	-3.1590	3.4726	-3.4993
H	-2.5651	2.5606	-5.3579
H	-3.9286	4.1251	-1.5954
H	-2.6514	4.4103	-3.7074
Ni	-6.6798	-0.4496	-0.8844
C	-8.5519	-0.5091	-0.2937
C	-8.4670	-0.5067	-1.7109
C	-9.0977	-1.8241	0.2187
C	-8.9092	-1.8714	-2.2084
C	-8.7861	-2.7663	-0.9563
H	-10.1866	-1.7326	0.3572
H	-8.6602	-2.1490	1.1675
H	-9.9626	-1.8070	-2.5226
H	-8.3326	-2.2470	-3.0609
H	-9.4448	-3.6397	-0.9857
H	-7.7516	-3.1252	-0.8660
H	-8.6702	0.3788	-2.3087
O	-8.9215	0.6684	0.4762
S	-10.4090	1.3196	0.2871
O	-11.1872	0.6264	-0.7339
O	-10.9354	1.6447	1.6053
C	-9.8737	2.9804	-0.4648
F	-9.1789	2.7861	-1.5920
F	-9.1098	3.6544	0.4034
F	-10.9633	3.7008	-0.7419
89
Nidppf_e2_6OTf_boat_opt
C	-1.6040	0.3661	0.5720
C	-2.9983	0.6059	0.3906
C	-3.7299	-0.4234	1.0790
C	-2.7640	-1.2995	1.6802
C	-1.4608	-0.8109	1.3654
H	-0.7985	0.9494	0.1462
H	-3.4481	1.4080	-0.1809
H	-2.9886	-2.2059	2.2254
H	-0.5261	-1.2819	1.6404
C	-1.3157	-2.0919	-1.7794
C	-2.0371	-3.0943	-1.0661
C	-2.2602	-1.2137	-2.3894
H	-0.2393	-1.9908	-1.8229
C	-3.4299	-2.8319	-1.2227
H	-1.6065	-3.8900	-0.4728
C	-3.5778	-1.6645	-2.0481
H	-2.0272	-0.3422	-2.9855
H	-4.2385	-3.4004	-0.7824
Fe	-2.5174	-1.2323	-0.3475
P	-5.5482	-0.5344	1.0116
P	-5.2022	-0.9063	-2.4300
C	-5.8993	-2.2501	1.5787
C	-5.5920	-2.6765	2.8750
C	-6.5123	-3.1393	0.6945
C	-5.8651	-3.9827	3.2645
H	-5.1542	-1.9775	3.5835
C	-6.7883	-4.4465	1.0863
H	-6.7804	-2.7994	-0.3032
C	-6.4594	-4.8707	2.3695
H	-5.6227	-4.3073	4.2726
H	-7.2689	-5.1268	0.3890
H	-6.6773	-5.8889	2.6794
C	-6.0619	0.4371	2.4912
C	-7.3527	0.2438	2.9977
C	-5.2557	1.4329	3.0453
C	-7.8240	1.0309	4.0400
H	-7.9922	-0.5235	2.5686
C	-5.7345	2.2259	4.0862
H	-4.2480	1.5880	2.6693
C	-7.0177	2.0293	4.5846
H	-8.8271	0.8684	4.4245
H	-5.0977	2.9973	4.5104
H	-7.3894	2.6481	5.3962
C	-6.0555	-2.3203	-3.2426
C	-7.4246	-2.4977	-3.0250
C	-5.3671	-3.2293	-4.0532
C	-8.0996	-3.5612	-3.6178
H	-7.9652	-1.8057	-2.3836
C	-6.0431	-4.2906	-4.6441
H	-4.2995	-3.1053	-4.2178
C	-7.4101	-4.4575	-4.4282
H	-9.1638	-3.6842	-3.4393
H	-5.5017	-4.9915	-5.2732
H	-7.9350	-5.2892	-4.8899
C	-4.7837	0.2233	-3.8214
C	-5.2743	0.0422	-5.1160
C	-4.0417	1.3754	-3.5332
C	-5.0151	0.9884	-6.1046
H	-5.8668	-0.8363	-5.3536
C	-3.7717	2.3102	-4.5247
H	-3.6838	1.5455	-2.5204
C	-4.2606	2.1201	-5.8152
H	-5.4072	0.8372	-7.1065
H	-3.1914	3.1972	-4.2863
H	-4.0603	2.8561	-6.5885
Ni	-6.3780	0.0354	-0.8909
C	-7.7170	1.0793	-1.9144
C	-7.2985	2.4032	-2.5297
C	-7.9350	1.1388	-0.5168
H	-8.3492	0.4454	-2.5377
C	-8.3406	3.4723	-2.1446
H	-6.3058	2.7108	-2.1746
H	-7.2153	2.3107	-3.6177
C	-7.8098	2.4704	0.1755
O	-8.9428	0.2400	0.0819
C	-8.5098	3.6071	-0.6105
H	-8.0629	4.4378	-2.5848
H	-9.2984	3.1812	-2.5905
H	-6.7402	2.7004	0.2666
H	-8.1866	2.4024	1.2008
S	-10.4181	0.1431	-0.5794
H	-8.0989	4.5624	-0.2622
H	-9.5747	3.6096	-0.3612
O	-10.5139	-1.0333	-1.4415
O	-10.9254	1.4414	-1.0139
C	-11.2893	-0.3000	1.0485
F	-12.5880	-0.4867	0.7949
F	-11.1504	0.6932	1.9306
F	-10.7752	-1.4208	1.5623
89
Nidppf_e2_6OTf_chair_opt
C	-1.4542	0.0617	0.1380
C	-2.8345	0.4047	0.0480
C	-3.5825	-0.4858	0.8970
C	-2.6360	-1.3799	1.5058
C	-1.3327	-1.0409	1.0340
H	-0.6493	0.5262	-0.4156
H	-3.2596	1.1710	-0.5862
H	-2.8767	-2.2079	2.1574
H	-0.4171	-1.5628	1.2799
C	-1.6190	-2.7154	-1.9092
C	-2.4612	-3.5065	-1.0727
C	-2.4287	-1.7377	-2.5599
H	-0.5452	-2.8102	-2.0023
C	-3.7939	-3.0134	-1.1932
H	-2.1419	-4.3076	-0.4195
C	-3.7851	-1.9129	-2.1210
H	-2.0803	-0.9626	-3.2287
H	-4.6570	-3.3752	-0.6496
Fe	-2.5807	-1.5284	-0.5283
P	-5.4063	-0.4608	0.9639
P	-5.2556	-0.9016	-2.5089
C	-5.8615	-2.0842	1.6987
C	-5.4267	-2.4813	2.9677
C	-6.7200	-2.9186	0.9792
C	-5.8162	-3.7099	3.4885
H	-4.8043	-1.8145	3.5593
C	-7.1169	-4.1445	1.5055
H	-7.0942	-2.5909	0.0106
C	-6.6585	-4.5446	2.7563
H	-5.4737	-4.0111	4.4746
H	-7.7968	-4.7767	0.9422
H	-6.9705	-5.4992	3.1706
C	-5.7215	0.6761	2.3809
C	-6.8545	0.4895	3.1808
C	-4.9277	1.8086	2.5831
C	-7.1817	1.4151	4.1649
H	-7.4856	-0.3812	3.0294
C	-5.2602	2.7348	3.5675
H	-4.0400	1.9653	1.9759
C	-6.3883	2.5427	4.3596
H	-8.0646	1.2548	4.7776
H	-4.6316	3.6082	3.7173
H	-6.6467	3.2668	5.1269
C	-6.1171	-1.9647	-3.7488
C	-7.1503	-1.3954	-4.5033
C	-5.8144	-3.3161	-3.9292
C	-7.8604	-2.1603	-5.4190
H	-7.3919	-0.3436	-4.3804
C	-6.5362	-4.0836	-4.8413
H	-5.0082	-3.7735	-3.3640
C	-7.5595	-3.5106	-5.5871
H	-8.6550	-1.7019	-6.0010
H	-6.2903	-5.1340	-4.9698
H	-8.1204	-4.1107	-6.2977
C	-4.5305	0.4071	-3.5838
C	-4.0386	0.1359	-4.8639
C	-4.4804	1.7144	-3.0965
C	-3.4916	1.1569	-5.6334
H	-4.0925	-0.8757	-5.2589
C	-3.9315	2.7362	-3.8657
H	-4.8977	1.9248	-2.1131
C	-3.4344	2.4570	-5.1348
H	-3.1132	0.9391	-6.6282
H	-3.9030	3.7505	-3.4779
H	-3.0111	3.2530	-5.7410
Ni	-6.4655	-0.1029	-0.8930
C	-8.1746	0.6874	-0.3561
C	-8.1672	0.4612	-1.7514
C	-8.2429	2.0532	0.2674
O	-8.8051	-0.3554	0.4731
C	-8.1792	1.6355	-2.7298
H	-8.6397	-0.4580	-2.1046
C	-7.7316	3.1025	-0.7205
H	-9.2911	2.2841	0.5101
H	-7.6786	2.0825	1.2059
S	-10.4189	-0.5758	0.3966
C	-8.4829	2.9721	-2.0442
H	-7.2212	1.7182	-3.2605
H	-8.9387	1.4429	-3.4992
H	-7.8657	4.1025	-0.2917
H	-6.6515	2.9652	-0.8821
O	-10.6770	-1.9974	0.2058
O	-11.0794	0.4579	-0.3947
C	-10.8259	-0.2274	2.2188
H	-9.5596	3.0380	-1.8365
H	-8.2308	3.7983	-2.7201
F	-12.1292	-0.4441	2.4190
F	-10.5400	1.0419	2.5266
F	-10.1184	-1.0392	3.0124
92
Nidppf_e2_7OTf_boat_opt
C	-1.4413	-0.4278	0.1677
C	-2.7502	0.1338	0.0862
C	-3.6513	-0.7203	0.8128
C	-2.8783	-1.8109	1.3345
C	-1.5223	-1.6312	0.9301
H	-0.5538	-0.0347	-0.3102
H	-3.0257	1.0344	-0.4469
H	-3.2735	-2.6435	1.9009
H	-0.7061	-2.3124	1.1321
C	-1.8713	-2.7398	-2.2764
C	-2.7535	-3.6088	-1.5680
C	-2.6253	-1.6238	-2.7472
H	-0.8046	-2.8770	-2.3958
C	-4.0559	-3.0300	-1.5926
H	-2.4757	-4.5228	-1.0603
C	-3.9879	-1.7927	-2.3254
H	-2.2295	-0.7665	-3.2738
H	-4.9413	-3.4244	-1.1117
Fe	-2.7561	-1.7360	-0.7128
P	-5.4513	-0.4290	0.9850
P	-5.4220	-0.6834	-2.4903
C	-5.8996	-1.8120	2.1249
C	-5.6660	-1.7692	3.5014
C	-6.4915	-2.9492	1.5701
C	-6.0151	-2.8508	4.3044
H	-5.2176	-0.8853	3.9470
C	-6.8320	-4.0339	2.3713
H	-6.6978	-2.9661	0.5011
C	-6.5948	-3.9851	3.7420
H	-5.8369	-2.8054	5.3751
H	-7.2939	-4.9113	1.9273
H	-6.8693	-4.8259	4.3728
C	-5.4320	1.0271	2.1235
C	-6.6299	1.7161	2.3375
C	-4.2772	1.4501	2.7910
C	-6.6751	2.8017	3.2052
H	-7.5277	1.4141	1.8111
C	-4.3253	2.5396	3.6561
H	-3.3369	0.9289	2.6370
C	-5.5226	3.2173	3.8659
H	-7.6138	3.3277	3.3536
H	-3.4212	2.8585	4.1674
H	-5.5561	4.0697	4.5386
C	-6.1608	-1.2465	-4.0803
C	-7.0548	-0.3937	-4.7394
C	-5.9521	-2.5322	-4.5844
C	-7.7277	-0.8217	-5.8766
H	-7.2160	0.6139	-4.3635
C	-6.6313	-2.9593	-5.7231
H	-5.2535	-3.2020	-4.0905
C	-7.5223	-2.1091	-6.3693
H	-8.4166	-0.1487	-6.3792
H	-6.4586	-3.9609	-6.1070
H	-8.0522	-2.4446	-7.2561
C	-4.7018	0.9345	-2.9923
C	-4.0062	1.0959	-4.1947
C	-4.9042	2.0419	-2.1648
C	-3.4902	2.3391	-4.5432
H	-3.8892	0.2498	-4.8676
C	-4.3929	3.2877	-2.5181
H	-5.4781	1.9229	-1.2463
C	-3.6792	3.4352	-3.7033
H	-2.9496	2.4569	-5.4781
H	-4.5622	4.1425	-1.8697
H	-3.2820	4.4072	-3.9820
Ni	-6.7218	-0.4755	-0.7773
C	-9.0521	3.2970	-1.8758
S	-9.9132	2.1979	-0.5874
F	-9.9280	4.2025	-2.3212
F	-8.0103	3.9237	-1.3244
F	-8.6257	2.5594	-2.9081
O	-8.6052	1.3145	-0.1811
O	-10.9219	1.4122	-1.2923
O	-10.2447	3.0844	0.5229
C	-8.6051	-0.1659	-0.2655
C	-8.5115	-0.6593	-1.5873
C	-9.3403	-0.7576	0.9230
C	-8.8132	-2.1029	-1.9269
H	-8.6670	0.0494	-2.4005
C	-10.0459	-2.1011	0.6881
H	-10.1225	-0.0346	1.2025
H	-8.6780	-0.8323	1.7957
C	-10.3018	-2.4723	-1.8573
H	-8.2524	-2.7707	-1.2607
H	-8.4350	-2.3063	-2.9350
C	-10.9785	-2.0744	-0.5319
H	-9.3173	-2.9170	0.6105
H	-10.6270	-2.3110	1.5943
H	-10.3831	-3.5577	-2.0074
H	-10.8364	-2.0012	-2.6916
H	-11.8339	-2.7389	-0.3612
H	-11.3889	-1.0621	-0.6240
92
Nidppf_e2_7OTf_chair_opt
C	-1.4290	-0.3871	0.1717
C	-2.7432	0.1626	0.0981
C	-3.6375	-0.7155	0.8032
C	-2.8547	-1.8081	1.3064
C	-1.4992	-1.6057	0.9106
H	-0.5444	0.0246	-0.2959
H	-3.0264	1.0701	-0.4193
H	-3.2430	-2.6562	1.8542
H	-0.6765	-2.2822	1.1014
C	-1.8228	-2.6506	-2.3189
C	-2.6819	-3.5514	-1.6222
C	-2.6044	-1.5461	-2.7708
H	-0.7535	-2.7603	-2.4432
C	-3.9979	-3.0031	-1.6343
H	-2.3812	-4.4664	-1.1297
C	-3.9617	-1.7544	-2.3494
H	-2.2310	-0.6720	-3.2859
H	-4.8710	-3.4273	-1.1570
Fe	-2.7268	-1.6940	-0.7372
P	-5.4388	-0.4366	0.9820
P	-5.4146	-0.6665	-2.4963
C	-5.8909	-1.8852	2.0359
C	-5.7064	-1.9135	3.4197
C	-6.4374	-3.0042	1.4007
C	-6.0544	-3.0464	4.1501
H	-5.2984	-1.0457	3.9307
C	-6.7756	-4.1396	2.1287
H	-6.6152	-2.9647	0.3271
C	-6.5840	-4.1621	3.5076
H	-5.9137	-3.0552	5.2273
H	-7.2011	-5.0009	1.6214
H	-6.8563	-5.0433	4.0814
C	-5.4173	0.9600	2.1904
C	-6.5789	1.7199	2.3520
C	-4.2876	1.2728	2.9555
C	-6.6167	2.7640	3.2706
H	-7.4514	1.5050	1.7454
C	-4.3280	2.3198	3.8711
H	-3.3728	0.6994	2.8346
C	-5.4921	3.0661	4.0324
H	-7.5269	3.3468	3.3805
H	-3.4446	2.5534	4.4590
H	-5.5194	3.8854	4.7454
C	-6.1736	-1.2445	-4.0719
C	-7.0506	-0.3871	-4.7476
C	-5.9999	-2.5473	-4.5442
C	-7.7432	-0.8282	-5.8679
H	-7.1844	0.6338	-4.3981
C	-6.6979	-2.9871	-5.6664
H	-5.3132	-3.2210	-4.0392
C	-7.5737	-2.1327	-6.3278
H	-8.4197	-0.1517	-6.3826
H	-6.5522	-4.0021	-6.0254
H	-8.1188	-2.4782	-7.2014
C	-4.7123	0.9551	-3.0123
C	-4.0438	1.1203	-4.2295
C	-4.8974	2.0602	-2.1780
C	-3.5396	2.3656	-4.5875
H	-3.9377	0.2752	-4.9053
C	-4.3971	3.3078	-2.5400
H	-5.4512	1.9381	-1.2476
C	-3.7119	3.4596	-3.7414
H	-3.0206	2.4865	-5.5342
H	-4.5529	4.1610	-1.8861
H	-3.3237	4.4332	-4.0271
Ni	-6.7075	-0.4322	-0.7828
C	-8.8155	3.4011	-1.8075
S	-9.8956	2.2763	-0.7258
F	-9.5947	4.3328	-2.3646
F	-7.8763	3.9968	-1.0678
F	-8.2240	2.6906	-2.7757
O	-8.6920	1.3676	-0.1227
O	-10.7737	1.5408	-1.6310
O	-10.4060	3.1301	0.3400
C	-8.5932	-0.0995	-0.2939
C	-8.4832	-0.5656	-1.6199
C	-9.3074	-0.8280	0.8150
C	-8.9542	-1.9633	-1.9698
H	-8.5988	0.1574	-2.4267
C	-10.7892	-1.1265	0.5330
C	-10.4845	-2.1037	-1.8681
C	-11.0105	-2.2912	-0.4398
H	-12.0881	-2.4965	-0.4923
H	-10.5477	-3.1948	-0.0120
H	-10.9539	-1.2213	-2.3229
H	-10.7985	-2.9730	-2.4620
H	-11.2764	-1.3788	1.4844
H	-11.2915	-0.2276	0.1547
H	-8.6240	-2.1933	-2.9893
H	-8.4852	-2.7152	-1.3183
H	-9.1979	-0.2446	1.7372
H	-8.7860	-1.7752	1.0032
95
Nidppf_e2_8OTf_A_opt
C	-1.2295	-0.7524	0.0768
C	-2.4954	-0.1054	-0.0364
C	-3.4634	-0.8813	0.6906
C	-2.7748	-2.0099	1.2472
C	-1.4037	-1.9309	0.8613
H	-0.3101	-0.4284	-0.3926
H	-2.6997	0.8006	-0.5920
H	-3.2284	-2.7973	1.8335
H	-0.6386	-2.6595	1.0952
C	-1.7584	-3.0465	-2.3447
C	-2.6890	-3.8665	-1.6398
C	-2.4535	-1.9018	-2.8363
H	-0.6976	-3.2341	-2.4476
C	-3.9627	-3.2274	-1.6899
H	-2.4611	-4.7884	-1.1216
C	-3.8278	-2.0027	-2.4326
H	-2.0112	-1.0688	-3.3651
H	-4.8794	-3.5771	-1.2330
Fe	-2.6130	-1.9872	-0.8022
P	-5.2480	-0.4645	0.7876
P	-5.2121	-0.8390	-2.6582
C	-5.7799	-1.5648	2.1671
C	-6.0790	-1.1031	3.4499
C	-5.9769	-2.9189	1.8706
C	-6.5575	-1.9829	4.4185
H	-5.9512	-0.0528	3.6942
C	-6.4389	-3.7972	2.8422
H	-5.7837	-3.2789	0.8629
C	-6.7338	-3.3297	4.1210
H	-6.7950	-1.6093	5.4106
H	-6.5852	-4.8454	2.5969
H	-7.1089	-4.0120	4.8784
C	-5.1336	1.1989	1.5750
C	-6.0901	2.1645	1.2547
C	-4.1074	1.5257	2.4686
C	-6.0308	3.4343	1.8221
H	-6.8778	1.9172	0.5496
C	-4.0505	2.7933	3.0368
H	-3.3500	0.7861	2.7155
C	-5.0114	3.7497	2.7147
H	-6.7804	4.1759	1.5610
H	-3.2512	3.0374	3.7309
H	-4.9614	4.7409	3.1566
C	-5.8986	-1.3931	-4.2778
C	-6.6428	-0.4905	-5.0468
C	-5.8087	-2.7243	-4.6918
C	-7.2879	-0.9146	-6.2016
H	-6.7279	0.5463	-4.7354
C	-6.4574	-3.1462	-5.8497
H	-5.2270	-3.4359	-4.1123
C	-7.2014	-2.2455	-6.6047
H	-7.8682	-0.2032	-6.7821
H	-6.3776	-4.1838	-6.1618
H	-7.7108	-2.5770	-7.5050
C	-4.3912	0.7352	-3.1502
C	-3.6680	0.8545	-4.3416
C	-4.5244	1.8494	-2.3197
C	-3.0637	2.0611	-4.6760
H	-3.5974	0.0056	-5.0171
C	-3.9223	3.0584	-2.6563
H	-5.1120	1.7662	-1.4080
C	-3.1864	3.1636	-3.8321
H	-2.5033	2.1454	-5.6028
H	-4.0380	3.9175	-2.0014
H	-2.7188	4.1070	-4.0998
Ni	-6.5317	-0.6164	-0.9503
C	-8.3891	3.1793	-2.7422
S	-9.5441	1.6741	-2.6923
F	-7.6807	3.2564	-1.6072
F	-9.1355	4.2813	-2.8629
F	-7.5500	3.1007	-3.7774
O	-8.3416	0.6005	-2.5451
O	-10.1565	1.5854	-4.0141
O	-10.3502	1.8057	-1.4809
C	-8.3474	-0.6020	-1.6763
C	-8.4017	-0.3910	-0.2812
C	-8.8358	-1.8124	-2.4257
C	-8.9448	-1.4537	0.6475
H	-8.5606	0.6325	0.0612
C	-10.3565	-1.9637	-2.6063
C	-10.4527	-1.3310	0.9212
C	-11.1650	-2.3615	-1.3639
C	-11.3565	-1.2520	-0.3121
H	-12.3938	-1.2706	0.0459
H	-11.2276	-0.2776	-0.7933
H	-12.1533	-2.6815	-1.7172
H	-10.7143	-3.2527	-0.9017
H	-10.7733	-1.0382	-3.0293
H	-10.5055	-2.7317	-3.3774
H	-10.7501	-2.1906	1.5396
H	-10.6276	-0.4353	1.5332
H	-8.4205	-1.3999	1.6088
H	-8.7205	-2.4501	0.2473
H	-8.3658	-1.8035	-3.4144
H	-8.4450	-2.7012	-1.9130
95
Nidppf_e2_8OTf_B_opt
C	-7.3632	0.8361	-7.8257
C	-7.4517	0.2791	-6.5163
C	-8.6509	0.7739	-5.8963
C	-9.2945	1.6376	-6.8441
C	-8.4957	1.6793	-8.0251
H	-6.5523	0.6793	-8.5245
H	-6.7290	-0.3806	-6.0548
H	-10.2130	2.1836	-6.6804
H	-8.6989	2.2764	-8.9043
C	-6.1533	3.8708	-6.8929
C	-7.3170	4.3658	-6.2334
C	-5.5024	2.9484	-6.0205
H	-5.8426	4.1134	-7.9008
C	-7.3897	3.7485	-4.9503
H	-8.0396	5.0558	-6.6480
C	-6.2648	2.8636	-4.8049
H	-4.6246	2.3655	-6.2608
H	-8.1633	3.8910	-4.2059
Fe	-7.4033	2.3133	-6.3993
P	-9.1206	0.4069	-4.1602
P	-6.0649	1.7962	-3.3380
C	-10.8849	0.9347	-4.1472
C	-11.9398	0.0405	-3.9559
C	-11.1620	2.3068	-4.2001
C	-13.2456	0.5097	-3.8312
H	-11.7433	-1.0257	-3.8933
C	-12.4663	2.7711	-4.0909
H	-10.3451	3.0160	-4.3108
C	-13.5140	1.8721	-3.9026
H	-14.0558	-0.1972	-3.6757
H	-12.6644	3.8383	-4.1363
H	-14.5330	2.2346	-3.8034
C	-9.2165	-1.4314	-4.2184
C	-8.8044	-2.1688	-3.1054
C	-9.6768	-2.1070	-5.3539
C	-8.8596	-3.5598	-3.1201
H	-8.4261	-1.6559	-2.2249
C	-9.7323	-3.4959	-5.3668
H	-9.9897	-1.5427	-6.2290
C	-9.3247	-4.2242	-4.2503
H	-8.5331	-4.1147	-2.2454
H	-10.0922	-4.0127	-6.2521
H	-9.3670	-5.3098	-4.2653
C	-4.9146	2.7816	-2.2882
C	-4.0626	2.1204	-1.3957
C	-4.9816	4.1765	-2.2566
C	-3.2890	2.8435	-0.4955
H	-4.0112	1.0344	-1.3996
C	-4.2075	4.8974	-1.3515
H	-5.6374	4.7033	-2.9450
C	-3.3612	4.2343	-0.4681
H	-2.6324	2.3175	0.1918
H	-4.2658	5.9823	-1.3394
H	-2.7587	4.7982	0.2382
C	-4.9301	0.4587	-3.9016
C	-3.6414	0.7294	-4.3748
C	-5.3576	-0.8667	-3.8132
C	-2.8165	-0.3082	-4.7931
H	-3.2747	1.7525	-4.3920
C	-4.5291	-1.9066	-4.2267
H	-6.3447	-1.0829	-3.4131
C	-3.2614	-1.6276	-4.7258
H	-1.8185	-0.0888	-5.1623
H	-4.8765	-2.9329	-4.1494
H	-2.6119	-2.4367	-5.0481
Ni	-7.9453	1.1367	-2.4967
C	-9.1280	0.8596	-0.9148
C	-10.3150	1.8011	-0.8519
C	-7.7991	1.1859	-0.5416
H	-9.4057	-0.1935	-0.8272
C	-10.9087	2.0106	0.5486
H	-10.0682	2.7723	-1.2914
H	-11.0973	1.3865	-1.4974
C	-7.2335	2.3268	0.2641
O	-6.9313	-0.0172	-0.3807
H	-11.3397	1.0627	0.8993
H	-11.7442	2.7202	0.4564
C	-9.9199	2.5138	1.5978
C	-8.0191	3.6403	0.1782
H	-7.1688	2.0160	1.3187
H	-6.2034	2.4945	-0.0626
S	-7.1466	-1.0419	0.8616
H	-9.2170	1.7096	1.8408
H	-10.4759	2.7112	2.5239
C	-9.1402	3.7833	1.2321
H	-7.3112	4.4647	0.3271
H	-8.3976	3.7677	-0.8422
O	-7.3222	-2.3887	0.3252
O	-8.0258	-0.4981	1.8927
C	-5.3746	-0.9794	1.5425
H	-9.8393	4.5703	0.9142
H	-8.6723	4.1508	2.1553
F	-4.5087	-1.3868	0.6102
F	-5.0678	0.2673	1.9127
F	-5.2916	-1.7870	2.6043
95
Nidppf_e2_8OTf_C_opt
C	-2.2336	-2.5728	0.6107
C	-3.4546	-1.8438	0.5058
C	-4.5481	-2.7786	0.5334
C	-3.9771	-4.0918	0.6578
C	-2.5569	-3.9590	0.7024
H	-1.2375	-2.1516	0.5842
H	-3.5620	-0.7713	0.3974
H	-4.5244	-5.0239	0.6541
H	-1.8473	-4.7748	0.7477
C	-2.1592	-3.6530	-2.6667
C	-3.2973	-4.5083	-2.5907
C	-2.6199	-2.3061	-2.7672
H	-1.1236	-3.9639	-2.6227
C	-4.4655	-3.6928	-2.6324
H	-3.2821	-5.5840	-2.4765
C	-4.0545	-2.3192	-2.7397
H	-1.9941	-1.4271	-2.8297
H	-5.4882	-4.0401	-2.5683
Fe	-3.3186	-3.1646	-1.0364
P	-6.2799	-2.2342	0.3434
P	-5.2559	-0.9305	-2.7158
C	-7.1824	-3.7555	-0.1675
C	-7.2392	-4.8929	0.6454
C	-7.8598	-3.7551	-1.3878
C	-7.9308	-6.0219	0.2222
H	-6.7605	-4.8841	1.6214
C	-8.5565	-4.8846	-1.8090
H	-7.8449	-2.8610	-2.0060
C	-8.5862	-6.0213	-1.0081
H	-7.9686	-6.9018	0.8584
H	-9.0814	-4.8676	-2.7599
H	-9.1315	-6.9030	-1.3330
C	-6.8125	-2.1139	2.1076
C	-8.1710	-2.2364	2.4219
C	-5.9064	-1.8100	3.1264
C	-8.6112	-2.0582	3.7280
H	-8.8876	-2.4773	1.6394
C	-6.3505	-1.6295	4.4336
H	-4.8471	-1.7214	2.9014
C	-7.7024	-1.7505	4.7382
H	-9.6686	-2.1585	3.9568
H	-5.6341	-1.3972	5.2166
H	-8.0476	-1.6104	5.7585
C	-6.2796	-1.3881	-4.1804
C	-7.6611	-1.1892	-4.1452
C	-5.6990	-1.9479	-5.3244
C	-8.4540	-1.5338	-5.2369
H	-8.1269	-0.7719	-3.2578
C	-6.4907	-2.2917	-6.4134
H	-4.6254	-2.1158	-5.3586
C	-7.8691	-2.0849	-6.3719
H	-9.5261	-1.3683	-5.1870
H	-6.0317	-2.7252	-7.2976
H	-8.4846	-2.3570	-7.2249
C	-4.2252	0.4605	-3.3465
C	-4.5281	1.1386	-4.5301
C	-3.1672	0.9227	-2.5551
C	-3.7782	2.2456	-4.9186
H	-5.3548	0.8047	-5.1500
C	-2.4093	2.0169	-2.9538
H	-2.9428	0.4300	-1.6120
C	-2.7144	2.6844	-4.1375
H	-4.0290	2.7652	-5.8391
H	-1.5872	2.3591	-2.3311
H	-2.1295	3.5465	-4.4448
Ni	-6.4873	-0.5242	-0.9732
C	-7.2574	1.2726	-1.3937
C	-7.9588	0.6134	-0.3532
C	-6.3153	2.4572	-1.2759
H	-7.7469	1.2390	-2.3693
C	-8.2884	0.9687	1.0735
O	-9.0933	-0.2062	-0.8945
H	-6.9013	3.3792	-1.1323
C	-5.2104	2.3719	-0.2033
H	-5.8392	2.5619	-2.2570
H	-8.6683	0.0547	1.5405
C	-7.1767	1.5333	1.9590
H	-9.1253	1.6853	1.0687
S	-10.4242	0.5214	-1.4797
H	-4.2563	2.6827	-0.6438
H	-5.0795	1.3145	0.0750
C	-5.4585	3.2178	1.0462
C	-6.8319	3.0084	1.6812
H	-7.5185	1.4230	2.9945
H	-6.2841	0.9001	1.8761
C	-11.6974	-0.2718	-0.3138
O	-10.4343	1.9583	-1.2255
O	-10.7057	-0.0389	-2.7991
H	-5.3418	4.2803	0.7899
H	-4.6771	2.9910	1.7855
H	-7.6045	3.4390	1.0307
H	-6.8755	3.5860	2.6125
F	-11.6169	-1.6033	-0.3848
F	-12.9213	0.1169	-0.6837
F	-11.4762	0.1145	0.9464
95
Nidppf_e2_8OTf_D_opt
C	-1.2256	-0.6279	0.0751
C	-2.5088	-0.0123	-0.0172
C	-3.4449	-0.8122	0.7246
C	-2.7200	-1.9226	1.2708
C	-1.3577	-1.8099	0.8628
H	-0.3224	-0.2821	-0.4100
H	-2.7455	0.8884	-0.5692
H	-3.1461	-2.7219	1.8618
H	-0.5709	-2.5195	1.0830
C	-1.7366	-2.9331	-2.3375
C	-2.6334	-3.7778	-1.6183
C	-2.4693	-1.8061	-2.8155
H	-0.6731	-3.0926	-2.4587
C	-3.9240	-3.1717	-1.6464
H	-2.3730	-4.6941	-1.1057
C	-3.8339	-1.9431	-2.3892
H	-2.0573	-0.9611	-3.3492
H	-4.8232	-3.5474	-1.1763
Fe	-2.5924	-1.8977	-0.7803
P	-5.2321	-0.4206	0.8596
P	-5.2522	-0.8158	-2.5935
C	-5.7358	-1.5780	2.2039
C	-6.0416	-1.1624	3.5010
C	-5.9012	-2.9273	1.8692
C	-6.4941	-2.0815	4.4451
H	-5.9382	-0.1170	3.7758
C	-6.3383	-3.8449	2.8160
H	-5.6993	-3.2546	0.8525
C	-6.6391	-3.4230	4.1091
H	-6.7355	-1.7428	5.4487
H	-6.4583	-4.8890	2.5406
H	-6.9928	-4.1364	4.8478
C	-5.1167	1.2093	1.7104
C	-6.0518	2.1998	1.4072
C	-4.1060	1.4826	2.6398
C	-5.9880	3.4435	2.0307
H	-6.8201	2.0069	0.6656
C	-4.0469	2.7228	3.2642
H	-3.3627	0.7235	2.8707
C	-4.9886	3.7052	2.9616
H	-6.7188	4.2060	1.7776
H	-3.2607	2.9260	3.9859
H	-4.9361	4.6756	3.4473
C	-5.9738	-1.4332	-4.1764
C	-6.7255	-0.5595	-4.9698
C	-5.9012	-2.7813	-4.5360
C	-7.3956	-1.0267	-6.0935
H	-6.7876	0.4909	-4.7043
C	-6.5750	-3.2470	-5.6622
H	-5.3124	-3.4725	-3.9395
C	-7.3273	-2.3739	-6.4412
H	-7.9755	-0.3350	-6.6982
H	-6.5075	-4.2974	-5.9317
H	-7.8544	-2.7393	-7.3179
C	-4.4905	0.7660	-3.1443
C	-3.7786	0.8731	-4.3440
C	-4.6719	1.9021	-2.3531
C	-3.2304	2.0923	-4.7252
H	-3.6740	0.0044	-4.9893
C	-4.1277	3.1239	-2.7390
H	-5.2613	1.8311	-1.4414
C	-3.4010	3.2184	-3.9212
H	-2.6783	2.1682	-5.6578
H	-4.2859	4.0011	-2.1184
H	-2.9789	4.1718	-4.2263
Ni	-6.5437	-0.5582	-0.8708
C	-8.9840	2.7786	-3.8139
S	-8.9776	2.0702	-2.0520
F	-9.4647	4.0233	-3.7460
F	-9.7605	2.0484	-4.6171
F	-7.7436	2.8152	-4.3094
O	-8.5205	0.6137	-2.5190
O	-10.3516	2.1136	-1.5598
O	-7.9152	2.7715	-1.3278
C	-8.3540	-0.5501	-1.5788
C	-8.4025	-0.3352	-0.1810
C	-8.9116	-1.7545	-2.2776
C	-8.8881	-1.3973	0.7891
H	-8.5554	0.6811	0.1851
C	-10.4101	-1.6587	-2.6084
H	-8.3566	-1.9486	-3.2017
H	-8.7219	-2.6100	-1.6190
C	-10.4118	-1.4884	0.9756
H	-8.4990	-2.3860	0.5136
H	-8.4395	-1.1762	1.7653
H	-10.5432	-0.9475	-3.4337
H	-10.7275	-2.6389	-2.9913
C	-11.3160	-1.2433	-1.4476
H	-10.8105	-0.4847	1.1820
H	-10.5925	-2.0848	1.8811
C	-11.2100	-2.1106	-0.1774
H	-12.3485	-1.2649	-1.8185
H	-11.1180	-0.1984	-1.1849
H	-12.2212	-2.3090	0.1996
H	-10.7887	-3.0969	-0.4242
85
Nidppf_SN_PhOTf_opt
C	-1.5360	0.1669	0.0641
C	-2.9267	0.4532	-0.0625
C	-3.6518	-0.4286	0.8144
C	-2.6833	-1.2609	1.4739
C	-1.3875	-0.8911	1.0081
H	-0.7404	0.6386	-0.4968
H	-3.3665	1.1798	-0.7334
H	-2.9084	-2.0645	2.1611
H	-0.4571	-1.3664	1.2896
C	-1.5548	-2.7100	-1.8537
C	-2.4157	-3.4883	-1.0248
C	-2.3504	-1.7630	-2.5634
H	-0.4771	-2.7913	-1.9040
C	-3.7497	-3.0232	-1.2084
H	-2.1090	-4.2638	-0.3359
C	-3.7203	-1.9488	-2.1681
H	-1.9840	-1.0003	-3.2363
H	-4.6259	-3.3793	-0.6819
Fe	-2.5899	-1.4898	-0.5542
P	-5.4700	-0.4659	0.9456
P	-5.1815	-0.9566	-2.5705
C	-5.8248	-2.0292	1.8267
C	-5.3950	-2.2338	3.1410
C	-6.5677	-3.0193	1.1824
C	-5.6853	-3.4291	3.7891
H	-4.8576	-1.4480	3.6659
C	-6.8572	-4.2133	1.8330
H	-6.9549	-2.8328	0.1835
C	-6.4128	-4.4202	3.1348
H	-5.3582	-3.5797	4.8138
H	-7.4559	-4.9680	1.3323
H	-6.6528	-5.3461	3.6496
C	-5.8031	0.8366	2.1952
C	-6.9109	0.7199	3.0408
C	-5.0294	2.0013	2.2292
C	-7.2385	1.7583	3.9056
H	-7.5407	-0.1614	3.0039
C	-5.3586	3.0327	3.1029
H	-4.1617	2.1039	1.5842
C	-6.4650	2.9149	3.9400
H	-8.1178	1.6584	4.5342
H	-4.7477	3.9306	3.1277
H	-6.7259	3.7252	4.6148
C	-6.0237	-1.9293	-3.8855
C	-7.0010	-1.2903	-4.6575
C	-5.7603	-3.2838	-4.0952
C	-7.6985	-1.9977	-5.6275
H	-7.2069	-0.2339	-4.5021
C	-6.4669	-3.9900	-5.0662
H	-4.9979	-3.7878	-3.5082
C	-7.4358	-3.3512	-5.8318
H	-8.4505	-1.4923	-6.2267
H	-6.2544	-5.0433	-5.2244
H	-7.9853	-3.9042	-6.5878
C	-4.5408	0.4806	-3.5139
C	-3.8496	0.3194	-4.7189
C	-4.8059	1.7672	-3.0387
C	-3.3982	1.4328	-5.4173
H	-3.6825	-0.6782	-5.1181
C	-4.3574	2.8808	-3.7435
H	-5.3853	1.8923	-2.1240
C	-3.6469	2.7140	-4.9276
H	-2.8609	1.3025	-6.3523
H	-4.5736	3.8776	-3.3706
H	-3.2986	3.5823	-5.4795
Ni	-6.5044	-0.2646	-0.9422
C	-9.2527	2.4079	-2.1541
C	-8.8391	2.8174	-0.8750
C	-9.0792	1.1000	-2.5614
C	-8.2421	1.9323	0.0088
H	-8.9798	3.8510	-0.5697
C	-8.4493	0.1746	-1.7011
C	-7.9993	0.6404	-0.4512
H	-8.5404	-0.8935	-1.9109
H	-9.5005	0.7546	-3.5019
H	-7.9278	2.2419	1.0004
H	-9.7536	3.1167	-2.8062
O	-8.7032	-0.8199	0.9976
S	-10.1246	-0.5601	1.4791
O	-11.0725	-0.2618	0.3953
O	-10.1809	0.2618	2.7016
C	-10.5756	-2.3070	2.0653
F	-10.4414	-3.2001	1.0655
F	-9.7732	-2.6915	3.0760
F	-11.8452	-2.3466	2.4965
84
Nidppf_SN_2PyOTf_A1_opt
C	-1.5438	0.4880	0.2423
C	-2.9509	0.6942	0.1434
C	-3.6102	-0.2859	0.9658
C	-2.5868	-1.0962	1.5652
C	-1.3208	-0.6173	1.1158
H	-0.7833	1.0436	-0.2899
H	-3.4514	1.4323	-0.4708
H	-2.7513	-1.9574	2.1975
H	-0.3597	-1.0511	1.3588
C	-1.3954	-2.1536	-1.9212
C	-2.0768	-3.1016	-1.1010
C	-2.3690	-1.2983	-2.5168
H	-0.3233	-2.0706	-2.0413
C	-3.4748	-2.8316	-1.1752
H	-1.6133	-3.8654	-0.4907
C	-3.6648	-1.7119	-2.0581
H	-2.1747	-0.4558	-3.1668
H	-4.2566	-3.3575	-0.6421
Fe	-2.4966	-1.1887	-0.4746
P	-5.4217	-0.4122	1.0760
P	-5.2698	-0.9212	-2.3861
C	-5.7498	-2.0923	1.7309
C	-5.3037	-2.4953	2.9939
C	-6.5056	-2.9735	0.9552
C	-5.5803	-3.7772	3.4542
H	-4.7628	-1.7958	3.6266
C	-6.7862	-4.2545	1.4207
H	-6.8925	-2.6431	-0.0073
C	-6.3171	-4.6594	2.6660
H	-5.2333	-4.0844	4.4366
H	-7.3854	-4.9277	0.8148
H	-6.5410	-5.6568	3.0335
C	-5.8161	0.6684	2.5102
C	-6.9754	0.4259	3.2551
C	-5.0465	1.8009	2.7883
C	-7.3556	1.3063	4.2609
H	-7.5948	-0.4377	3.0366
C	-5.4316	2.6787	3.7981
H	-4.1404	1.9976	2.2221
C	-6.5872	2.4357	4.5337
H	-8.2633	1.1106	4.8242
H	-4.8240	3.5544	4.0083
H	-6.8893	3.1242	5.3178
C	-6.1779	-2.2460	-3.2825
C	-7.5721	-2.1525	-3.3499
C	-5.5318	-3.3356	-3.8753
C	-8.3064	-3.1281	-4.0155
H	-8.0799	-1.3224	-2.8656
C	-6.2721	-4.3093	-4.5387
H	-4.4513	-3.4307	-3.8078
C	-7.6585	-4.2064	-4.6115
H	-9.3889	-3.0488	-4.0556
H	-5.7633	-5.1536	-4.9952
H	-8.2341	-4.9718	-5.1244
C	-4.8428	0.2970	-3.6959
C	-4.4589	-0.0913	-4.9827
C	-4.9159	1.6559	-3.3812
C	-4.1407	0.8696	-5.9354
H	-4.4202	-1.1462	-5.2422
C	-4.5932	2.6163	-4.3359
H	-5.2481	1.9586	-2.3895
C	-4.2043	2.2239	-5.6124
H	-3.8481	0.5617	-6.9352
H	-4.6583	3.6706	-4.0832
H	-3.9596	2.9722	-6.3609
Ni	-6.4391	-0.0019	-0.7725
C	-8.4842	3.1042	-1.9474
C	-8.3156	3.3844	-0.5694
C	-8.2793	1.8257	-2.4000
C	-8.0170	2.3842	0.3205
H	-8.4193	4.4057	-0.2130
C	-7.8726	1.0823	-0.2238
H	-8.3509	1.5546	-3.4511
H	-7.8667	2.5621	1.3801
H	-8.7711	3.8865	-2.6416
O	-8.7349	-0.0877	0.7712
S	-10.3011	-0.0839	0.8156
O	-10.8877	0.9520	-0.0356
O	-10.7726	-0.2894	2.1863
C	-10.6427	-1.7253	-0.0680
F	-10.2095	-1.6766	-1.3388
F	-10.0171	-2.7368	0.5541
F	-11.9587	-1.9724	-0.0751
N	-7.9895	0.8252	-1.5264
84
Nidppf_SN_2PyOTf_B2_opt
C	-1.5876	0.4217	-0.0125
C	-2.9924	0.6568	-0.0646
C	-3.6342	-0.2325	0.8670
C	-2.6013	-1.0146	1.4887
C	-1.3475	-0.6099	0.9427
H	-0.8420	0.9089	-0.6264
H	-3.4980	1.3589	-0.7149
H	-2.7594	-1.8106	2.2031
H	-0.3860	-1.0460	1.1797
C	-1.6000	-2.4849	-1.8731
C	-2.3560	-3.2827	-0.9652
C	-2.4962	-1.6089	-2.5527
H	-0.5254	-2.5070	-1.9962
C	-3.7244	-2.8988	-1.0694
H	-1.9597	-4.0176	-0.2775
C	-3.8239	-1.8604	-2.0627
H	-2.2238	-0.8516	-3.2746
H	-4.5371	-3.2879	-0.4704
Fe	-2.6118	-1.2872	-0.5351
P	-5.4391	-0.3156	1.0947
P	-5.3444	-0.9327	-2.4145
C	-5.7097	-1.9108	1.9558
C	-5.2319	-2.1195	3.2533
C	-6.4241	-2.9219	1.3128
C	-5.4343	-3.3434	3.8799
H	-4.7222	-1.3158	3.7792
C	-6.6287	-4.1448	1.9440
H	-6.8471	-2.7365	0.3279
C	-6.1268	-4.3587	3.2233
H	-5.0654	-3.5001	4.8895
H	-7.2016	-4.9187	1.4429
H	-6.2953	-5.3096	3.7207
C	-5.7336	0.9080	2.4271
C	-6.9820	0.9057	3.0598
C	-4.7692	1.8468	2.7996
C	-7.2478	1.8238	4.0670
H	-7.7463	0.1951	2.7567
C	-5.0477	2.7702	3.8040
H	-3.7959	1.8532	2.3174
C	-6.2846	2.7582	4.4403
H	-8.2186	1.8138	4.5536
H	-4.2915	3.4948	4.0925
H	-6.4993	3.4770	5.2262
C	-6.3459	-2.0638	-3.4621
C	-7.3261	-1.5113	-4.2952
C	-6.2482	-3.4522	-3.3518
C	-8.1922	-2.3350	-5.0025
H	-7.4025	-0.4315	-4.3983
C	-7.1200	-4.2734	-4.0613
H	-5.4874	-3.8985	-2.7189
C	-8.0956	-3.7191	-4.8821
H	-8.9487	-1.8949	-5.6455
H	-7.0354	-5.3521	-3.9675
H	-8.7800	-4.3622	-5.4273
C	-4.7986	0.3520	-3.6037
C	-4.2807	0.0149	-4.8585
C	-4.9311	1.6968	-3.2522
C	-3.8821	1.0135	-5.7388
H	-4.2016	-1.0304	-5.1476
C	-4.5310	2.6955	-4.1360
H	-5.3710	1.9579	-2.2913
C	-4.0033	2.3543	-5.3769
H	-3.4820	0.7467	-6.7127
H	-4.6411	3.7392	-3.8565
H	-3.6944	3.1325	-6.0690
Ni	-6.5363	-0.0869	-0.7556
C	-8.5585	3.0668	-1.7241
C	-8.4389	3.1005	-0.3273
C	-8.5433	1.8392	-2.3646
H	-8.5887	4.0227	0.2310
C	-8.2785	0.6596	-1.6431
C	-7.9831	0.8897	-0.2575
H	-8.5700	-0.3017	-2.0585
H	-8.8276	1.7690	-3.4120
H	-8.7864	3.9777	-2.2677
O	-8.8651	-0.6818	0.8417
S	-10.2949	-1.0943	0.4959
O	-10.9029	-0.2624	-0.5547
O	-11.0869	-1.4449	1.6790
C	-9.9938	-2.7545	-0.3697
F	-9.0997	-2.6154	-1.3813
F	-9.4978	-3.6685	0.4841
F	-11.1310	-3.2349	-0.8879
N	-8.1694	2.0047	0.3764
84
Nidppf_SN_2PyOTf_B1_opt
C	-1.4750	0.4098	-0.0188
C	-2.8797	0.6473	-0.0382
C	-3.5022	-0.2599	0.8913
C	-2.4580	-1.0557	1.4762
C	-1.2161	-0.6412	0.9105
H	-0.7414	0.9081	-0.6382
H	-3.4011	1.3546	-0.6705
H	-2.5992	-1.8689	2.1745
H	-0.2500	-1.0819	1.1186
C	-1.5397	-2.4476	-1.9459
C	-2.2627	-3.2705	-1.0343
C	-2.4630	-1.5635	-2.5772
H	-0.4690	-2.4576	-2.1013
C	-3.6362	-2.8942	-1.0923
H	-1.8410	-4.0172	-0.3749
C	-3.7754	-1.8346	-2.0566
H	-2.2142	-0.7866	-3.2864
H	-4.4260	-3.3007	-0.4753
Fe	-2.5155	-1.2873	-0.5516
P	-5.3029	-0.3841	1.0602
P	-5.3361	-0.9522	-2.4071
C	-5.6104	-2.0104	1.8562
C	-5.1320	-2.3124	3.1352
C	-6.3991	-2.9439	1.1796
C	-5.4053	-3.5494	3.7075
H	-4.5657	-1.5694	3.6917
C	-6.6800	-4.1782	1.7585
H	-6.8107	-2.6907	0.2031
C	-6.1749	-4.4849	3.0178
H	-5.0299	-3.7796	4.7005
H	-7.3066	-4.8892	1.2283
H	-6.3958	-5.4464	3.4726
C	-5.6937	0.7700	2.4348
C	-6.9720	0.7035	3.0022
C	-4.7918	1.7349	2.8852
C	-7.3347	1.5849	4.0121
H	-7.6823	-0.0418	2.6498
C	-5.1634	2.6219	3.8935
H	-3.7956	1.7901	2.4544
C	-6.4317	2.5489	4.4585
H	-8.3264	1.5213	4.4511
H	-4.4545	3.3685	4.2401
H	-6.7182	3.2394	5.2465
C	-6.2330	-2.1026	-3.5245
C	-6.9858	-1.6026	-4.5900
C	-6.3268	-3.4582	-3.2015
C	-7.8217	-2.4434	-5.3140
H	-6.9273	-0.5496	-4.8500
C	-7.1645	-4.2961	-3.9282
H	-5.7491	-3.8672	-2.3780
C	-7.9198	-3.7901	-4.9809
H	-8.4126	-2.0402	-6.1311
H	-7.2352	-5.3468	-3.6625
H	-8.5905	-4.4408	-5.5337
C	-4.7856	0.3944	-3.5277
C	-4.2025	0.1249	-4.7708
C	-4.9674	1.7202	-3.1301
C	-3.7907	1.1690	-5.5904
H	-4.0851	-0.9043	-5.1010
C	-4.5535	2.7651	-3.9521
H	-5.4563	1.9280	-2.1798
C	-3.9620	2.4902	-5.1803
H	-3.3412	0.9523	-6.5553
H	-4.7044	3.7929	-3.6351
H	-3.6431	3.3042	-5.8252
Ni	-6.4974	-0.1786	-0.7654
C	-8.9542	2.5152	-2.1995
C	-8.0989	0.3771	-1.6241
H	-9.2672	3.2586	-2.9279
C	-8.5573	1.8980	0.0894
H	-8.5415	2.0856	1.1598
C	-9.0048	2.8236	-0.8188
H	-9.3985	3.7738	-0.4757
O	-8.7720	-1.2085	-1.9851
S	-10.2846	-1.4886	-1.6938
O	-10.8464	-2.3676	-2.7196
O	-11.0068	-0.2960	-1.2474
C	-10.1218	-2.5910	-0.1612
F	-9.3668	-3.6704	-0.4395
F	-9.5483	-1.9255	0.8524
F	-11.3324	-3.0078	0.2309
C	-8.5103	1.2918	-2.6286
H	-8.4505	1.0288	-3.6786
N	-8.1363	0.6744	-0.3268
84
Nidppf_SN_3PyOTf_A1_opt
C	-1.5055	0.3050	-0.1659
C	-2.9080	0.5533	-0.2166
C	-3.5566	-0.3195	0.7267
C	-2.5286	-1.1084	1.3498
C	-1.2730	-0.7199	0.7972
H	-0.7576	0.7792	-0.7871
H	-3.4053	1.2467	-0.8826
H	-2.6898	-1.8986	2.0693
H	-0.3152	-1.1632	1.0360
C	-1.5560	-2.6320	-1.9868
C	-2.3556	-3.4032	-1.0925
C	-2.4084	-1.7249	-2.6826
H	-0.4806	-2.6912	-2.0899
C	-3.7075	-2.9733	-1.2217
H	-1.9966	-4.1510	-0.3982
C	-3.7515	-1.9292	-2.2126
H	-2.0967	-0.9761	-3.3974
H	-4.5497	-3.3386	-0.6481
Fe	-2.5504	-1.3954	-0.6714
P	-5.3628	-0.4003	0.9541
P	-5.2516	-0.9806	-2.5746
C	-5.6410	-1.9570	1.8690
C	-5.1059	-2.1496	3.1466
C	-6.4286	-2.9541	1.2927
C	-5.3353	-3.3417	3.8232
H	-4.5348	-1.3564	3.6224
C	-6.6572	-4.1450	1.9729
H	-6.8927	-2.7777	0.3255
C	-6.1068	-4.3411	3.2350
H	-4.9265	-3.4835	4.8194
H	-7.2881	-4.9075	1.5268
H	-6.2979	-5.2652	3.7729
C	-5.6792	0.9145	2.1926
C	-6.6768	0.7470	3.1567
C	-5.0164	2.1426	2.0925
C	-7.0097	1.7982	4.0042
H	-7.2052	-0.1968	3.2408
C	-5.3476	3.1865	2.9494
H	-4.2337	2.2855	1.3528
C	-6.3490	3.0182	3.9026
H	-7.8053	1.6592	4.7294
H	-4.8233	4.1344	2.8689
H	-6.6156	3.8382	4.5631
C	-6.1690	-2.0381	-3.7669
C	-7.2908	-1.4946	-4.4052
C	-5.8000	-3.3594	-4.0262
C	-8.0263	-2.2673	-5.2945
H	-7.5910	-0.4667	-4.2120
C	-6.5458	-4.1294	-4.9157
H	-4.9277	-3.7875	-3.5408
C	-7.6582	-3.5869	-5.5493
H	-8.8941	-1.8368	-5.7855
H	-6.2521	-5.1564	-5.1129
H	-8.2395	-4.1902	-6.2406
C	-4.6829	0.4005	-3.6401
C	-4.0902	0.1635	-4.8841
C	-4.9002	1.7144	-3.2197
C	-3.6895	1.2305	-5.6790
H	-3.9600	-0.8571	-5.2362
C	-4.5020	2.7814	-4.0200
H	-5.4042	1.8975	-2.2710
C	-3.8907	2.5399	-5.2457
H	-3.2302	1.0415	-6.6450
H	-4.6809	3.8002	-3.6891
H	-3.5835	3.3718	-5.8731
Ni	-6.4704	-0.2040	-0.8935
C	-8.9398	2.5004	-2.1823
C	-8.3922	0.3423	-1.6410
C	-7.9051	0.7796	-0.3941
H	-8.5533	-0.7164	-1.8631
H	-9.3331	3.1964	-2.9230
O	-8.6225	-0.7309	1.0702
S	-9.7758	-0.3674	1.9936
O	-9.9370	1.0833	2.1970
O	-9.8340	-1.2429	3.1751
C	-11.2695	-0.8542	0.9412
F	-11.2762	-0.1529	-0.2091
F	-11.2333	-2.1626	0.6326
F	-12.4134	-0.6046	1.5947
C	-8.1042	2.0863	0.0436
H	-7.8485	2.3929	1.0526
C	-8.5888	2.9713	-0.9024
H	-8.7078	4.0239	-0.6602
N	-8.8867	1.2292	-2.5480
84
Nidppf_SN_3PyOTf_A6_opt
C	-1.3987	-0.9517	-0.0501
C	-2.5787	-0.1512	-0.0817
C	-3.5621	-0.7800	0.7596
C	-2.9730	-1.9740	1.2963
C	-1.6448	-2.0770	0.7916
H	-0.4921	-0.7602	-0.6086
H	-2.7183	0.7574	-0.6526
H	-3.4706	-2.6830	1.9437
H	-0.9579	-2.8903	0.9844
C	-2.3749	-3.2064	-2.3249
C	-3.3219	-3.9158	-1.5293
C	-2.9941	-2.0125	-2.7981
H	-1.3473	-3.4961	-2.5010
C	-4.5320	-3.1675	-1.5050
H	-3.1445	-4.8440	-1.0031
C	-4.3389	-1.9798	-2.2918
H	-2.5158	-1.2392	-3.3823
H	-5.4519	-3.4363	-1.0028
Fe	-2.9969	-2.0252	-0.7610
P	-5.2729	-0.2088	1.0079
P	-5.6035	-0.6863	-2.4520
C	-5.8199	-1.2943	2.3889
C	-5.7215	-0.9127	3.7283
C	-6.3544	-2.5483	2.0672
C	-6.1502	-1.7770	4.7320
H	-5.3182	0.0617	3.9888
C	-6.7738	-3.4109	3.0738
H	-6.4563	-2.8503	1.0265
C	-6.6731	-3.0252	4.4081
H	-6.0772	-1.4699	5.7714
H	-7.1922	-4.3771	2.8095
H	-7.0105	-3.6947	5.1940
C	-5.0681	1.4434	1.7741
C	-6.1587	2.3182	1.7204
C	-3.8832	1.8553	2.3900
C	-6.0696	3.5830	2.2907
H	-7.0760	2.0014	1.2260
C	-3.7963	3.1252	2.9525
H	-3.0297	1.1837	2.4272
C	-4.8876	3.9885	2.9054
H	-6.9211	4.2558	2.2466
H	-2.8728	3.4408	3.4294
H	-4.8154	4.9798	3.3437
C	-6.4780	-1.1043	-4.0047
C	-7.0523	-0.0850	-4.7726
C	-6.6975	-2.4385	-4.3548
C	-7.8276	-0.4009	-5.8826
H	-6.9006	0.9566	-4.5006
C	-7.4858	-2.7480	-5.4575
H	-6.2818	-3.2413	-3.7549
C	-8.0500	-1.7325	-6.2235
H	-8.2712	0.3961	-6.4724
H	-7.6712	-3.7896	-5.7009
H	-8.6713	-1.9781	-7.0798
C	-4.6658	0.8236	-2.9207
C	-3.9555	0.8921	-4.1247
C	-4.6759	1.9329	-2.0724
C	-3.2350	2.0357	-4.4486
H	-3.9862	0.0562	-4.8189
C	-3.9568	3.0791	-2.3997
H	-5.2537	1.9001	-1.1511
C	-3.2285	3.1284	-3.5836
H	-2.6849	2.0787	-5.3843
H	-3.9745	3.9339	-1.7296
H	-2.6680	4.0224	-3.8420
Ni	-6.7437	-0.4094	-0.6345
C	-8.4439	-0.7875	-1.1861
C	-9.7898	0.2500	0.5064
H	-10.0780	0.4066	1.5427
C	-10.5178	0.8042	-0.5238
H	-11.3519	1.4719	-0.3169
O	-7.8940	-2.7282	-1.4605
S	-8.8997	-3.8069	-1.8973
O	-8.2264	-4.8949	-2.6205
O	-10.1560	-3.2569	-2.4148
C	-9.3440	-4.5655	-0.2197
F	-8.2428	-5.0873	0.3634
F	-9.8459	-3.6331	0.6100
F	-10.2479	-5.5408	-0.3628
C	-9.3241	-0.3009	-2.1655
H	-9.2019	-0.5588	-3.2144
C	-8.7095	-0.6026	0.1858
N	-10.2997	0.5288	-1.8307
H	-8.2808	-1.2394	0.9574
84
Nidppf_SN_3PyOTf_B1_opt
C	-1.3422	-0.7406	-0.0572
C	-2.5621	-0.0023	-0.0942
C	-3.5039	-0.6606	0.7716
C	-2.8489	-1.8109	1.3284
C	-1.5220	-1.8573	0.8123
H	-0.4521	-0.5158	-0.6296
H	-2.7508	0.8857	-0.6832
H	-3.3067	-2.5321	1.9915
H	-0.7921	-2.6298	1.0151
C	-2.2405	-3.1169	-2.2560
C	-3.1528	-3.8340	-1.4271
C	-2.9080	-1.9628	-2.7613
H	-1.2046	-3.3745	-2.4334
C	-4.3893	-3.1294	-1.4129
H	-2.9354	-4.7361	-0.8714
C	-4.2476	-1.9625	-2.2406
H	-2.4660	-1.1926	-3.3775
H	-5.2898	-3.4140	-0.8849
Fe	-2.8923	-1.9097	-0.7240
P	-5.2422	-0.1855	1.0182
P	-5.5688	-0.7349	-2.4477
C	-5.7577	-1.3838	2.3144
C	-5.5016	-1.1591	3.6691
C	-6.3965	-2.5641	1.9185
C	-5.8740	-2.1093	4.6142
H	-5.0185	-0.2387	3.9861
C	-6.7626	-3.5133	2.8675
H	-6.6290	-2.7395	0.8697
C	-6.5004	-3.2874	4.2154
H	-5.6781	-1.9259	5.6668
H	-7.2650	-4.4212	2.5483
H	-6.7942	-4.0247	4.9570
C	-5.1370	1.4169	1.9028
C	-6.3172	2.1582	2.0353
C	-3.9453	1.9141	2.4366
C	-6.3037	3.3739	2.7088
H	-7.2468	1.7774	1.6157
C	-3.9365	3.1382	3.0998
H	-3.0256	1.3448	2.3345
C	-5.1136	3.8675	3.2386
H	-7.2250	3.9391	2.8146
H	-3.0068	3.5202	3.5118
H	-5.1039	4.8216	3.7577
C	-6.4314	-1.2883	-3.9643
C	-7.0636	-0.3501	-4.7878
C	-6.5672	-2.6502	-4.2429
C	-7.8103	-0.7735	-5.8821
H	-6.9716	0.7124	-4.5754
C	-7.3240	-3.0672	-5.3315
H	-6.1054	-3.3917	-3.5984
C	-7.9446	-2.1323	-6.1533
H	-8.2954	-0.0386	-6.5184
H	-7.4447	-4.1294	-5.5194
H	-8.5426	-2.4621	-6.9976
C	-4.7051	0.7872	-3.0066
C	-4.0215	0.8322	-4.2267
C	-4.7458	1.9303	-2.2047
C	-3.3595	1.9912	-4.6154
H	-4.0264	-0.0349	-4.8823
C	-4.0848	3.0910	-2.5970
H	-5.3032	1.9100	-1.2695
C	-3.3848	3.1200	-3.7988
H	-2.8301	2.0168	-5.5636
H	-4.1251	3.9730	-1.9645
H	-2.8701	4.0254	-4.1077
Ni	-6.6987	-0.3628	-0.6444
C	-8.4167	-0.6634	-1.1745
C	-10.3214	1.0828	-0.4113
H	-11.0654	1.8142	-0.0957
O	-7.9703	-2.6654	-1.3380
S	-8.9473	-3.6851	-1.9404
O	-8.2616	-4.9485	-2.2468
O	-9.8650	-3.1049	-2.9292
C	-10.0380	-4.0660	-0.4413
F	-9.2828	-4.4736	0.5988
F	-10.7123	-2.9681	-0.0629
F	-10.9188	-5.0327	-0.7285
C	-9.2791	-0.1953	-2.1678
H	-9.1780	-0.5215	-3.1973
C	-8.6754	-0.4063	0.1926
C	-10.2171	0.7362	-1.7743
H	-10.8778	1.1944	-2.5050
N	-9.6187	0.5135	0.5513
H	-8.3117	-1.0456	0.9963
84
Nidppf_SN_3PyOTf_B2_opt
C	-1.5565	0.2958	0.0470
C	-2.9570	0.5363	-0.0628
C	-3.6409	-0.3508	0.8413
C	-2.6364	-1.1395	1.5016
C	-1.3602	-0.7378	1.0090
H	-0.7849	0.7812	-0.5353
H	-3.4299	1.2367	-0.7392
H	-2.8241	-1.9373	2.2062
H	-0.4111	-1.1782	1.2847
C	-1.5113	-2.6253	-1.8058
C	-2.3393	-3.4089	-0.9491
C	-2.3421	-1.7190	-2.5275
H	-0.4323	-2.6761	-1.8673
C	-3.6886	-2.9879	-1.1270
H	-2.0020	-4.1588	-0.2464
C	-3.7015	-1.9369	-2.1124
H	-2.0075	-0.9625	-3.2234
H	-4.5472	-3.3577	-0.5814
Fe	-2.5676	-1.4063	-0.5216
P	-5.4547	-0.4333	1.0012
P	-5.1844	-0.9816	-2.5199
C	-5.7723	-2.0286	1.8353
C	-5.3058	-2.2694	3.1310
C	-6.5181	-3.0073	1.1775
C	-5.5574	-3.4916	3.7439
H	-4.7721	-1.4914	3.6709
C	-6.7699	-4.2277	1.7938
H	-6.9327	-2.7942	0.1949
C	-6.2846	-4.4726	3.0743
H	-5.2009	-3.6713	4.7540
H	-7.3697	-4.9748	1.2831
H	-6.4931	-5.4206	3.5617
C	-5.8043	0.8270	2.2866
C	-6.8762	0.6515	3.1681
C	-5.0781	2.0221	2.3098
C	-7.2176	1.6666	4.0547
H	-7.4663	-0.2576	3.1458
C	-5.4224	3.0301	3.2046
H	-4.2395	2.1690	1.6351
C	-6.4956	2.8567	4.0741
H	-8.0660	1.5221	4.7167
H	-4.8526	3.9548	3.2172
H	-6.7710	3.6498	4.7634
C	-6.0747	-2.0252	-3.7443
C	-7.0860	-1.4293	-4.5074
C	-5.8173	-3.3891	-3.8906
C	-7.8235	-2.1887	-5.4060
H	-7.2846	-0.3645	-4.4055
C	-6.5636	-4.1470	-4.7903
H	-5.0290	-3.8603	-3.3109
C	-7.5665	-3.5513	-5.5465
H	-8.6016	-1.7170	-5.9990
H	-6.3554	-5.2074	-4.8999
H	-8.1471	-4.1451	-6.2462
C	-4.5812	0.4026	-3.5616
C	-3.9327	0.1699	-4.7788
C	-4.8290	1.7150	-3.1528
C	-3.5088	1.2400	-5.5572
H	-3.7766	-0.8497	-5.1232
C	-4.4078	2.7851	-3.9374
H	-5.3733	1.8963	-2.2265
C	-3.7418	2.5480	-5.1350
H	-3.0053	1.0546	-6.5016
H	-4.6113	3.8020	-3.6153
H	-3.4153	3.3821	-5.7495
Ni	-6.4704	-0.2040	-0.8935
C	-9.1406	2.6277	-1.9154
C	-9.0758	1.3377	-2.4084
C	-8.4384	0.3628	-1.6214
C	-7.9051	0.7796	-0.3941
H	-8.5194	-0.6940	-1.8899
H	-9.5612	1.0719	-3.3437
H	-9.6231	3.4146	-2.4925
O	-8.6225	-0.7309	1.0702
S	-10.0550	-0.5772	1.5533
O	-10.8457	0.3769	0.7602
O	-10.1612	-0.5304	3.0213
C	-10.7488	-2.2737	1.0759
F	-10.6159	-2.4797	-0.2521
F	-10.0900	-3.2618	1.7120
F	-12.0495	-2.3668	1.3859
C	-8.0921	2.0848	0.0698
H	-7.7469	2.3975	1.0529
N	-8.6555	2.9981	-0.7151
84
Nidppf_SN_2PyOTf_A6_opt
C	-1.5256	0.4102	0.0868
C	-2.9322	0.6353	0.0774
C	-3.5456	-0.3182	0.9662
C	-2.4944	-1.1303	1.5144
C	-1.2570	-0.6790	0.9677
H	-0.7970	0.9428	-0.5094
H	-3.4594	1.3668	-0.5212
H	-2.6273	-1.9758	2.1749
H	-0.2869	-1.1198	1.1558
C	-1.5576	-2.3486	-1.9683
C	-2.2555	-3.2256	-1.0864
C	-2.5062	-1.4647	-2.5610
H	-0.4878	-2.3268	-2.1286
C	-3.6384	-2.8811	-1.1210
H	-1.8106	-3.9878	-0.4606
C	-3.8057	-1.7879	-2.0418
H	-2.2888	-0.6588	-3.2485
H	-4.4231	-3.3395	-0.5341
Fe	-2.5514	-1.2715	-0.5214
P	-5.3427	-0.4783	1.1233
P	-5.3950	-0.9723	-2.4069
C	-5.6533	-2.1340	1.8416
C	-5.1713	-2.4955	3.1043
C	-6.4457	-3.0320	1.1217
C	-5.4455	-3.7570	3.6183
H	-4.6013	-1.7806	3.6930
C	-6.7258	-4.2917	1.6439
H	-6.8606	-2.7384	0.1577
C	-6.2179	-4.6574	2.8859
H	-5.0680	-4.0346	4.5983
H	-7.3538	-4.9763	1.0826
H	-6.4388	-5.6393	3.2948
C	-5.7814	0.6419	2.5109
C	-7.0126	0.4599	3.1520
C	-4.9796	1.7293	2.8616
C	-7.4305	1.3529	4.1307
H	-7.6396	-0.3916	2.8958
C	-5.4036	2.6222	3.8426
H	-4.0189	1.8755	2.3752
C	-6.6283	2.4388	4.4761
H	-8.3849	1.1991	4.6259
H	-4.7702	3.4619	4.1141
H	-6.9564	3.1365	5.2411
C	-6.2078	-2.1709	-3.5353
C	-7.3768	-1.7670	-4.1904
C	-5.7164	-3.4634	-3.7344
C	-8.0455	-2.6515	-5.0248
H	-7.7723	-0.7684	-4.0358
C	-6.3933	-4.3445	-4.5742
H	-4.8043	-3.7869	-3.2432
C	-7.5589	-3.9424	-5.2161
H	-8.9633	-2.3350	-5.5107
H	-6.0052	-5.3481	-4.7228
H	-8.0921	-4.6345	-5.8615
C	-4.8793	0.3820	-3.5376
C	-4.4512	0.1117	-4.8402
C	-4.9083	1.7018	-3.0847
C	-4.0394	1.1496	-5.6686
H	-4.4508	-0.9120	-5.2064
C	-4.4937	2.7391	-3.9140
H	-5.2847	1.9155	-2.0855
C	-4.0567	2.4635	-5.2058
H	-3.7118	0.9331	-6.6814
H	-4.5265	3.7637	-3.5546
H	-3.7408	3.2731	-5.8578
Ni	-6.4971	-0.1464	-0.7322
C	-8.3910	2.5856	-2.5431
C	-7.9264	0.6035	-1.5727
C	-8.1307	1.0696	-0.2343
H	-8.5962	3.1318	-3.4616
C	-8.3017	2.4627	-0.1478
H	-8.4789	2.9137	0.8256
C	-8.3710	3.2315	-1.2999
H	-8.5390	4.3019	-1.2465
H	-8.4089	0.4412	0.6068
O	-8.7958	-1.3116	-1.5965
S	-10.2882	-1.3965	-1.2743
O	-11.0203	-2.2622	-2.2042
O	-10.8750	-0.1056	-0.8827
C	-10.2366	-2.3827	0.3426
F	-9.6569	-3.5835	0.1630
F	-9.5208	-1.7181	1.2845
F	-11.4700	-2.5758	0.8249
N	-8.1765	1.2757	-2.6542
86
Nidppf_SN_5OTf_opt
C	-1.5261	-1.3824	0.1432
C	-2.5891	-0.4359	0.0441
C	-3.7334	-0.9831	0.7252
C	-3.3590	-2.2742	1.2293
C	-2.0033	-2.5162	0.8654
H	-0.5435	-1.2737	-0.2965
H	-2.5480	0.5173	-0.4659
H	-4.0123	-2.9528	1.7605
H	-1.4475	-3.4217	1.0690
C	-2.5267	-3.3582	-2.3907
C	-3.6452	-3.9683	-1.7498
C	-2.9184	-2.0606	-2.8335
H	-1.5357	-3.7830	-2.4839
C	-4.7376	-3.0575	-1.7885
H	-3.6564	-4.9413	-1.2775
C	-4.2938	-1.8657	-2.4607
H	-2.2777	-1.3332	-3.3119
H	-5.7332	-3.2279	-1.3930
Fe	-3.1498	-2.1914	-0.8154
P	-5.3986	-0.2464	0.8138
P	-5.3520	-0.4074	-2.6474
C	-6.1686	-1.2615	2.1371
C	-6.1339	-0.8884	3.4824
C	-6.7853	-2.4599	1.7648
C	-6.7127	-1.7110	4.4444
H	-5.6633	0.0442	3.7802
C	-7.3584	-3.2789	2.7316
H	-6.8435	-2.7597	0.7213
C	-7.3229	-2.9059	4.0723
H	-6.6892	-1.4133	5.4888
H	-7.8435	-4.2002	2.4231
H	-7.7785	-3.5410	4.8267
C	-5.1203	1.3852	1.6042
C	-6.1472	2.3310	1.5073
C	-3.9441	1.7145	2.2821
C	-6.0025	3.5848	2.0896
H	-7.0586	2.0762	0.9682
C	-3.8003	2.9744	2.8564
H	-3.1417	0.9865	2.3618
C	-4.8266	3.9097	2.7620
H	-6.8058	4.3118	2.0128
H	-2.8828	3.2241	3.3817
H	-4.7104	4.8920	3.2109
C	-6.0178	-0.5515	-4.3478
C	-6.5160	0.5930	-4.9759
C	-6.0888	-1.7827	-4.9976
C	-7.0780	0.5048	-6.2437
H	-6.4552	1.5578	-4.4769
C	-6.6538	-1.8671	-6.2652
H	-5.7283	-2.6801	-4.5047
C	-7.1497	-0.7271	-6.8895
H	-7.4621	1.3984	-6.7273
H	-6.7162	-2.8319	-6.7597
H	-7.5954	-0.7978	-7.8775
C	-4.2001	1.0142	-2.8377
C	-3.3371	1.1006	-3.9358
C	-4.2048	2.0411	-1.8924
C	-2.4614	2.1737	-4.0534
H	-3.3691	0.3388	-4.7104
C	-3.3314	3.1185	-2.0139
H	-4.8999	1.9976	-1.0581
C	-2.4517	3.1806	-3.0895
H	-1.7918	2.2313	-4.9069
H	-3.3468	3.9083	-1.2683
H	-1.7692	4.0200	-3.1880
Ni	-6.7060	-0.1737	-0.9864
C	-8.3294	-0.1743	-1.7446
C	-8.7620	-0.3959	-0.4611
C	-9.2921	0.5836	-2.5883
O	-8.1561	-2.1652	-2.9041
C	-10.0290	0.4148	-0.2502
H	-8.5210	-1.2463	0.1721
C	-10.0607	1.3534	-1.4796
H	-9.9460	-0.1369	-3.0956
H	-8.8348	1.2326	-3.3382
S	-8.8025	-3.2513	-2.0872
H	-10.8742	-0.2883	-0.2715
H	-10.0638	0.9534	0.7030
H	-11.0755	1.6193	-1.7891
H	-9.5188	2.2783	-1.2489
O	-10.2288	-3.0386	-1.7893
O	-7.9546	-3.7265	-0.9617
C	-8.7557	-4.6961	-3.3108
F	-7.4827	-4.9719	-3.6628
F	-9.2868	-5.8000	-2.7635
F	-9.4428	-4.4011	-4.4257
89
Nidppf_SN_6OTf_boat_opt
C	-1.5074	0.2491	0.2813
C	-2.8916	0.5470	0.1209
C	-3.6454	-0.3257	0.9830
C	-2.7007	-1.1605	1.6736
C	-1.3907	-0.8036	1.2367
H	-0.6936	0.7101	-0.2622
H	-3.3178	1.2768	-0.5559
H	-2.9467	-1.9592	2.3593
H	-0.4712	-1.2850	1.5428
C	-1.5138	-2.6252	-1.6390
C	-2.3474	-3.4045	-0.7850
C	-2.3398	-1.7142	-2.3592
H	-0.4353	-2.6836	-1.7019
C	-3.6946	-2.9735	-0.9627
H	-2.0168	-4.1587	-0.0836
C	-3.7022	-1.9244	-1.9499
H	-2.0018	-0.9629	-3.0591
H	-4.5504	-3.3356	-0.4089
Fe	-2.5620	-1.4068	-0.3467
P	-5.4646	-0.3260	1.0417
P	-5.1454	-0.9085	-2.3932
C	-5.9327	-1.9709	1.6953
C	-5.5677	-2.3704	2.9852
C	-6.6878	-2.8281	0.8945
C	-5.9169	-3.6344	3.4453
H	-5.0339	-1.6830	3.6368
C	-7.0411	-4.0906	1.3606
H	-7.0201	-2.4956	-0.0860
C	-6.6472	-4.4977	2.6307
H	-5.6333	-3.9409	4.4481
H	-7.6457	-4.7417	0.7371
H	-6.9298	-5.4800	2.9983
C	-5.8263	0.7778	2.4615
C	-7.0860	0.7009	3.0676
C	-4.9015	1.7266	2.9031
C	-7.4041	1.5616	4.1118
H	-7.8241	-0.0094	2.7045
C	-5.2310	2.5887	3.9459
H	-3.9191	1.7873	2.4426
C	-6.4804	2.5071	4.5523
H	-8.3844	1.4962	4.5747
H	-4.5049	3.3210	4.2873
H	-6.7352	3.1793	5.3668
C	-6.2415	-2.0187	-3.3645
C	-7.1799	-1.4288	-4.2199
C	-6.2544	-3.4030	-3.1858
C	-8.1154	-2.2126	-4.8811
H	-7.1752	-0.3516	-4.3696
C	-7.1967	-4.1839	-3.8499
H	-5.5272	-3.8794	-2.5362
C	-8.1307	-3.5924	-4.6923
H	-8.8421	-1.7436	-5.5377
H	-7.1997	-5.2600	-3.7028
H	-8.8718	-4.2029	-5.1993
C	-4.4646	0.2124	-3.6775
C	-3.9639	-0.2852	-4.8848
C	-4.4692	1.5890	-3.4493
C	-3.4608	0.5871	-5.8420
H	-3.9792	-1.3556	-5.0756
C	-3.9619	2.4613	-4.4087
H	-4.8946	1.9707	-2.5227
C	-3.4559	1.9608	-5.6035
H	-3.0769	0.1965	-6.7800
H	-3.9712	3.5319	-4.2256
H	-3.0655	2.6403	-6.3556
Ni	-6.3040	0.1913	-0.8697
C	-7.8966	1.2348	-1.7617
C	-8.2631	2.4796	-2.5479
C	-7.5143	1.4666	-0.4811
H	-8.2500	0.2625	-2.1103
C	-9.3299	3.2986	-1.7736
H	-7.3649	3.0947	-2.6913
H	-8.6342	2.2174	-3.5432
C	-7.7947	2.7196	0.2325
O	-8.9396	-0.2338	0.6776
C	-9.1455	3.2970	-0.2360
H	-9.3133	4.3242	-2.1616
H	-10.3120	2.8766	-2.0010
H	-6.9587	3.4076	0.0212
H	-7.7747	2.5655	1.3179
S	-10.3202	-0.4696	0.1280
H	-9.2634	4.3087	0.1679
H	-9.9289	2.6758	0.2072
O	-10.6666	0.3999	-1.0188
O	-11.3540	-0.6814	1.1515
C	-10.1294	-2.1650	-0.6954
F	-11.2329	-2.5036	-1.3775
F	-9.8828	-3.1325	0.2091
F	-9.0905	-2.1574	-1.5735
89
Nidppf_SN_6OTf_chair_opt
C	-1.4000	-0.0517	0.1789
C	-2.7698	0.3098	0.0238
C	-3.5636	-0.5541	0.8581
C	-2.6577	-1.4487	1.5253
C	-1.3321	-1.1361	1.1022
H	-0.5659	0.3900	-0.3495
H	-3.1564	1.0763	-0.6352
H	-2.9410	-2.2565	2.1854
H	-0.4352	-1.6646	1.3974
C	-1.5255	-2.8874	-1.8060
C	-2.4320	-3.6362	-0.9987
C	-2.2683	-1.8973	-2.5136
H	-0.4521	-3.0175	-1.8441
C	-3.7415	-3.1090	-1.1930
H	-2.1701	-4.4334	-0.3162
C	-3.6504	-2.0269	-2.1393
H	-1.8620	-1.1452	-3.1755
H	-4.6402	-3.4307	-0.6822
Fe	-2.5225	-1.6399	-0.5016
P	-5.3826	-0.4914	0.9225
P	-5.0460	-0.9480	-2.5586
C	-5.8923	-2.0907	1.6498
C	-5.5167	-2.4446	2.9497
C	-6.7172	-2.9422	0.9138
C	-5.9338	-3.6562	3.4880
H	-4.9248	-1.7588	3.5508
C	-7.1420	-4.1485	1.4590
H	-7.0698	-2.6360	-0.0673
C	-6.7439	-4.5095	2.7419
H	-5.6446	-3.9246	4.5000
H	-7.8118	-4.7868	0.8914
H	-7.0866	-5.4458	3.1732
C	-5.6884	0.7000	2.2860
C	-6.9034	0.6416	2.9777
C	-4.7718	1.7119	2.5833
C	-7.1901	1.5855	3.9563
H	-7.6310	-0.1261	2.7318
C	-5.0683	2.6560	3.5628
H	-3.8204	1.7608	2.0611
C	-6.2770	2.5955	4.2497
H	-8.1383	1.5314	4.4832
H	-4.3485	3.4369	3.7916
H	-6.5068	3.3330	5.0135
C	-5.9977	-1.9180	-3.7991
C	-6.9687	-1.2488	-4.5538
C	-5.8215	-3.2916	-3.9721
C	-7.7479	-1.9453	-5.4675
H	-7.1075	-0.1773	-4.4304
C	-6.6098	-3.9866	-4.8866
H	-5.0651	-3.8210	-3.4005
C	-7.5733	-3.3180	-5.6327
H	-8.4969	-1.4168	-6.0499
H	-6.4667	-5.0557	-5.0139
H	-8.1890	-3.8632	-6.3420
C	-4.2921	0.3649	-3.5971
C	-3.6799	0.0682	-4.8189
C	-4.3736	1.6925	-3.1728
C	-3.1350	1.0874	-5.5906
H	-3.6445	-0.9604	-5.1702
C	-3.8281	2.7121	-3.9482
H	-4.8871	1.9215	-2.2396
C	-3.2050	2.4094	-5.1544
H	-2.6623	0.8521	-6.5398
H	-3.8988	3.7429	-3.6133
H	-2.7829	3.2042	-5.7628
Ni	-6.3078	-0.0519	-0.9793
C	-7.6631	1.0648	-0.5314
C	-8.0950	0.6955	-1.7592
C	-7.9936	2.2967	0.1995
O	-8.7448	-0.7050	0.8043
C	-8.7318	1.7038	-2.7035
H	-8.2139	-0.3679	-2.0058
C	-8.3332	3.3859	-0.8521
H	-8.8832	2.0929	0.8097
H	-7.1888	2.6214	0.8667
S	-10.2353	-0.8172	0.6356
C	-9.3223	2.8619	-1.8918
H	-7.9822	2.0744	-3.4193
H	-9.5165	1.2068	-3.2845
H	-8.7469	4.2540	-0.3263
H	-7.4067	3.7144	-1.3443
O	-10.7153	-2.1969	0.4538
O	-10.8191	0.2272	-0.2347
C	-10.8344	-0.3378	2.3662
H	-10.2205	2.4995	-1.3786
H	-9.6232	3.6708	-2.5689
F	-12.1716	-0.3768	2.4548
F	-10.4326	0.9192	2.6774
F	-10.3245	-1.1658	3.2994
92
Nidppf_SN_7OTf_boat_opt
C	-1.4276	-0.3141	0.1964
C	-2.7595	0.1905	0.1308
C	-3.6144	-0.7089	0.8577
C	-2.7909	-1.7700	1.3633
C	-1.4480	-1.5257	0.9496
H	-0.5629	0.1222	-0.2856
H	-3.0800	1.0825	-0.3923
H	-3.1453	-2.6238	1.9248
H	-0.6006	-2.1716	1.1382
C	-1.7700	-2.6645	-2.2348
C	-2.6385	-3.5504	-1.5311
C	-2.5429	-1.5668	-2.7167
H	-0.6996	-2.7783	-2.3444
C	-3.9534	-3.0019	-1.5682
H	-2.3448	-4.4562	-1.0177
C	-3.9050	-1.7662	-2.3063
H	-2.1616	-0.7032	-3.2436
H	-4.8338	-3.4163	-1.0948
Fe	-2.6920	-1.6749	-0.6829
P	-5.4155	-0.4831	1.0506
P	-5.3531	-0.6911	-2.4949
C	-5.8414	-1.9234	2.1229
C	-5.5773	-1.9374	3.4945
C	-6.4448	-3.0375	1.5336
C	-5.9050	-3.0528	4.2590
H	-5.1260	-1.0696	3.9679
C	-6.7660	-4.1548	2.2972
H	-6.6817	-3.0088	0.4710
C	-6.4961	-4.1637	3.6627
H	-5.7034	-3.0510	5.3264
H	-7.2371	-5.0139	1.8279
H	-6.7550	-5.0308	4.2636
C	-5.4639	0.9405	2.2141
C	-6.6660	1.6363	2.3662
C	-4.3423	1.3338	2.9536
C	-6.7478	2.7093	3.2470
H	-7.5246	1.3735	1.7593
C	-4.4315	2.4042	3.8377
H	-3.3977	0.8104	2.8353
C	-5.6330	3.0927	3.9860
H	-7.6821	3.2562	3.3313
H	-3.5562	2.7050	4.4066
H	-5.6953	3.9363	4.6677
C	-6.1260	-1.2897	-4.0503
C	-7.0663	-0.4665	-4.6809
C	-5.8882	-2.5697	-4.5533
C	-7.7579	-0.9216	-5.7959
H	-7.2541	0.5347	-4.3002
C	-6.5870	-3.0227	-5.6704
H	-5.1533	-3.2137	-4.0781
C	-7.5240	-2.2037	-6.2908
H	-8.4838	-0.2733	-6.2782
H	-6.3935	-4.0194	-6.0568
H	-8.0687	-2.5595	-7.1605
C	-4.7155	0.9547	-2.9816
C	-3.9853	1.1456	-4.1596
C	-5.0318	2.0527	-2.1770
C	-3.5386	2.4161	-4.5014
H	-3.7892	0.3035	-4.8188
C	-4.5917	3.3256	-2.5299
H	-5.6478	1.9207	-1.2883
C	-3.8370	3.5055	-3.6839
H	-2.9701	2.5611	-5.4157
H	-4.8572	4.1748	-1.9078
H	-3.4968	4.4993	-3.9607
Ni	-6.6887	-0.5478	-0.7435
C	-9.0500	3.2799	-2.2690
S	-9.3627	2.5604	-0.5463
F	-10.0637	4.0657	-2.6529
F	-7.9171	4.0039	-2.2884
F	-8.9199	2.2884	-3.1837
O	-8.1452	1.6779	-0.3676
O	-10.6181	1.7972	-0.6952
O	-9.3693	3.7324	0.3412
C	-8.4012	-0.6421	-0.1709
C	-8.4816	-0.8745	-1.5320
C	-9.3008	-0.8830	0.9593
C	-8.9735	-2.2493	-1.9663
H	-8.6767	-0.0481	-2.2153
C	-10.3483	-1.9856	0.6625
H	-9.8546	0.0620	1.0809
H	-8.7541	-1.0717	1.8910
C	-10.5053	-2.3575	-1.9036
H	-8.5238	-3.0147	-1.3218
H	-8.6129	-2.4535	-2.9817
C	-11.1263	-1.7345	-0.6386
H	-9.8605	-2.9694	0.6516
H	-11.0366	-1.9940	1.5152
H	-10.7743	-3.4207	-1.9706
H	-10.9423	-1.8665	-2.7818
H	-12.1460	-2.1230	-0.5328
H	-11.2207	-0.6505	-0.7759
92
Nidppf_SN_7OTf_chair_opt
C	-1.4668	-0.4229	0.1726
C	-2.7830	0.1225	0.1168
C	-3.6681	-0.7755	0.8082
C	-2.8794	-1.8769	1.2815
C	-1.5274	-1.6583	0.8837
H	-0.5865	0.0040	-0.2892
H	-3.0736	1.0410	-0.3767
H	-3.2605	-2.7370	1.8154
H	-0.7001	-2.3339	1.0564
C	-1.8479	-2.6444	-2.3540
C	-2.7192	-3.5552	-1.6860
C	-2.6169	-1.5248	-2.7891
H	-0.7781	-2.7580	-2.4699
C	-4.0317	-3.0001	-1.6987
H	-2.4284	-4.4830	-1.2118
C	-3.9791	-1.7360	-2.3855
H	-2.2341	-0.6417	-3.2814
H	-4.9151	-3.4314	-1.2471
Fe	-2.7623	-1.7157	-0.7608
P	-5.4629	-0.5037	1.0163
P	-5.4167	-0.6410	-2.5295
C	-5.8930	-1.9254	2.1147
C	-5.7302	-1.8866	3.5009
C	-6.3877	-3.0904	1.5205
C	-6.0509	-2.9980	4.2756
H	-5.3651	-0.9825	3.9796
C	-6.6967	-4.2041	2.2939
H	-6.5556	-3.1052	0.4451
C	-6.5286	-4.1592	3.6754
H	-5.9301	-2.9531	5.3542
H	-7.0810	-5.1025	1.8190
H	-6.7795	-5.0237	4.2835
C	-5.4592	0.9376	2.1587
C	-6.6049	1.7333	2.2413
C	-4.3490	1.2426	2.9560
C	-6.6436	2.8127	3.1190
H	-7.4489	1.5440	1.5864
C	-4.3953	2.3212	3.8326
H	-3.4462	0.6416	2.8884
C	-5.5430	3.1059	3.9176
H	-7.5355	3.4312	3.1595
H	-3.5294	2.5518	4.4469
H	-5.5729	3.9526	4.5978
C	-6.2077	-1.1672	-4.1007
C	-7.1880	-0.3339	-4.6529
C	-5.9352	-2.3980	-4.6991
C	-7.8836	-0.7310	-5.7870
H	-7.4062	0.6288	-4.1958
C	-6.6388	-2.7930	-5.8352
H	-5.1711	-3.0485	-4.2822
C	-7.6139	-1.9643	-6.3788
H	-8.6419	-0.0767	-6.2072
H	-6.4191	-3.7518	-6.2963
H	-8.1622	-2.2749	-7.2635
C	-4.7473	1.0086	-2.9613
C	-4.0477	1.2267	-4.1530
C	-4.9927	2.0786	-2.0975
C	-3.5612	2.4935	-4.4515
H	-3.9047	0.4087	-4.8551
C	-4.5107	3.3480	-2.4046
H	-5.5907	1.9278	-1.2001
C	-3.7872	3.5532	-3.5741
H	-3.0178	2.6592	-5.3773
H	-4.7220	4.1768	-1.7361
H	-3.4158	4.5450	-3.8159
Ni	-6.7476	-0.5901	-0.7670
C	-8.5866	3.6311	-2.0743
S	-9.3939	2.3932	-0.8916
F	-9.4934	4.4845	-2.5683
F	-7.6321	4.3430	-1.4458
F	-8.0063	2.9876	-3.1110
O	-8.1846	1.6075	-0.4354
O	-10.3077	1.6206	-1.7593
O	-9.9919	3.2192	0.1676
C	-8.4412	-0.7913	-0.1820
C	-8.5388	-1.0068	-1.5358
C	-9.3379	-1.0148	0.9526
C	-9.1272	-2.3249	-2.0236
H	-8.7231	-0.1509	-2.1882
C	-10.8045	-1.2280	0.5622
C	-10.6425	-2.3682	-1.7838
C	-11.0579	-2.4696	-0.3077
H	-12.1339	-2.6826	-0.2791
H	-10.5636	-3.3419	0.1495
H	-11.1002	-1.4744	-2.2284
H	-11.0511	-3.2363	-2.3188
H	-11.3907	-1.3178	1.4857
H	-11.1597	-0.3315	0.0384
H	-8.9040	-2.4303	-3.0921
H	-8.6482	-3.1703	-1.5114
H	-9.2204	-0.1648	1.6408
H	-8.9378	-1.8730	1.5212
95
Nidppf_SN_8OTf_A_opt
C	-1.2224	-0.7231	0.0961
C	-2.4950	-0.0886	-0.0113
C	-3.4457	-0.8712	0.7316
C	-2.7428	-1.9912	1.2875
C	-1.3766	-1.8986	0.8896
H	-0.3103	-0.3916	-0.3822
H	-2.7137	0.8123	-0.5695
H	-3.1865	-2.7802	1.8798
H	-0.6010	-2.6167	1.1209
C	-1.7542	-3.0574	-2.2955
C	-2.6704	-3.8725	-1.5663
C	-2.4627	-1.9267	-2.7985
H	-0.6931	-3.2382	-2.4068
C	-3.9504	-3.2464	-1.6136
H	-2.4285	-4.7821	-1.0332
C	-3.8325	-2.0338	-2.3795
H	-2.0344	-1.0998	-3.3475
H	-4.8575	-3.5942	-1.1360
Fe	-2.6024	-1.9793	-0.7612
P	-5.2393	-0.5359	0.8290
P	-5.2247	-0.8920	-2.6414
C	-5.7038	-1.5800	2.2721
C	-5.6321	-1.1377	3.5942
C	-6.1346	-2.8838	2.0094
C	-5.9775	-1.9930	4.6365
H	-5.3187	-0.1207	3.8111
C	-6.4626	-3.7421	3.0530
H	-6.2345	-3.2148	0.9775
C	-6.3853	-3.2967	4.3699
H	-5.9297	-1.6369	5.6616
H	-6.7959	-4.7531	2.8367
H	-6.6538	-3.9611	5.1861
C	-5.2666	1.1926	1.4467
C	-6.3329	2.0206	1.0825
C	-4.2371	1.7091	2.2428
C	-6.3796	3.3397	1.5223
H	-7.1311	1.6622	0.4381
C	-4.2890	3.0275	2.6812
H	-3.3896	1.0832	2.5100
C	-5.3604	3.8437	2.3236
H	-7.2139	3.9660	1.2212
H	-3.4866	3.4205	3.2993
H	-5.3940	4.8751	2.6635
C	-5.8958	-1.4507	-4.2589
C	-6.7168	-0.5768	-4.9819
C	-5.6837	-2.7468	-4.7340
C	-7.3112	-0.9991	-6.1647
H	-6.9130	0.4226	-4.6042
C	-6.2858	-3.1647	-5.9184
H	-5.0428	-3.4309	-4.1846
C	-7.1004	-2.2938	-6.6347
H	-7.9509	-0.3147	-6.7142
H	-6.1122	-4.1735	-6.2824
H	-7.5706	-2.6217	-7.5575
C	-4.4339	0.6967	-3.1077
C	-3.6990	0.8256	-4.2916
C	-4.5899	1.8026	-2.2731
C	-3.0977	2.0373	-4.6094
H	-3.6180	-0.0173	-4.9734
C	-3.9909	3.0170	-2.5952
H	-5.1999	1.7193	-1.3782
C	-3.2380	3.1326	-3.7584
H	-2.5293	2.1326	-5.5302
H	-4.1325	3.8738	-1.9433
H	-2.7759	4.0816	-4.0154
Ni	-6.5553	-0.8744	-0.9170
C	-8.1798	3.4382	-2.6663
S	-9.1620	1.9120	-2.1093
F	-7.1274	3.6471	-1.8467
F	-8.9542	4.5314	-2.6324
F	-7.7113	3.2860	-3.9163
O	-8.2197	0.7979	-2.5173
O	-10.4074	1.9631	-2.8888
O	-9.2734	2.0862	-0.6418
C	-8.2237	-1.2262	-1.5397
C	-8.4541	-0.9731	-0.2120
C	-8.8888	-2.0373	-2.5673
C	-9.2392	-1.9546	0.6353
H	-8.4818	0.0641	0.1324
C	-10.3840	-1.7877	-2.8124
C	-10.7023	-1.5140	0.7932
C	-11.3485	-2.1149	-1.6624
C	-11.3930	-1.0906	-0.5072
H	-12.4389	-0.8709	-0.2614
H	-10.9703	-0.1390	-0.8494
H	-12.3495	-2.1776	-2.1056
H	-11.1377	-3.1229	-1.2740
H	-10.5156	-0.7410	-3.1132
H	-10.6580	-2.3991	-3.6824
H	-11.2586	-2.3388	1.2610
H	-10.7443	-0.6694	1.4937
H	-8.7720	-2.0398	1.6242
H	-9.1895	-2.9513	0.1790
H	-8.3369	-1.9582	-3.5095
H	-8.7284	-3.0784	-2.2299
95
Nidppf_SN_8OTf_B_opt
C	-7.3407	0.6426	-7.8423
C	-7.4401	0.1471	-6.5090
C	-8.6136	0.7206	-5.9084
C	-9.2268	1.5734	-6.8844
C	-8.4370	1.5266	-8.0710
H	-6.5448	0.4202	-8.5405
H	-6.7462	-0.5253	-6.0209
H	-10.1171	2.1678	-6.7292
H	-8.6190	2.0939	-8.9741
C	-5.9455	3.6132	-7.0535
C	-7.0996	4.2278	-6.4836
C	-5.3810	2.7335	-6.0831
H	-5.5867	3.7503	-8.0652
C	-7.2544	3.7266	-5.1578
H	-7.7655	4.9193	-6.9824
C	-6.1890	2.7952	-4.8972
H	-4.5297	2.0845	-6.2337
H	-8.0419	3.9797	-4.4598
Fe	-7.3057	2.1794	-6.4813
P	-9.1277	0.4230	-4.1812
P	-6.0453	1.8812	-3.3297
C	-10.8478	1.0730	-4.1871
C	-11.9765	0.2578	-4.2819
C	-11.0147	2.4532	-4.0270
C	-13.2506	0.8184	-4.2283
H	-11.8646	-0.8175	-4.3832
C	-12.2864	3.0115	-3.9911
H	-10.1395	3.0880	-3.9077
C	-13.4092	2.1931	-4.0898
H	-14.1224	0.1737	-4.2928
H	-12.4020	4.0847	-3.8684
H	-14.4045	2.6258	-4.0475
C	-9.3029	-1.4035	-4.1814
C	-8.9707	-2.1190	-3.0294
C	-9.7340	-2.0940	-5.3211
C	-9.0793	-3.5067	-3.0093
H	-8.5997	-1.6138	-2.1426
C	-9.8469	-3.4788	-5.2948
H	-9.9731	-1.5477	-6.2302
C	-9.5208	-4.1869	-4.1389
H	-8.8060	-4.0432	-2.1056
H	-10.1838	-4.0082	-6.1816
H	-9.6034	-5.2702	-4.1255
C	-4.9554	2.9830	-2.3378
C	-4.2227	2.4388	-1.2769
C	-4.9294	4.3636	-2.5520
C	-3.4780	3.2671	-0.4466
H	-4.2541	1.3704	-1.0867
C	-4.1834	5.1888	-1.7143
H	-5.4861	4.7980	-3.3777
C	-3.4587	4.6438	-0.6593
H	-2.9165	2.8326	0.3754
H	-4.1670	6.2605	-1.8918
H	-2.8783	5.2886	-0.0056
C	-4.9256	0.4771	-3.7006
C	-3.6036	0.6811	-4.1109
C	-5.3974	-0.8251	-3.5301
C	-2.7830	-0.4063	-4.3851
H	-3.2108	1.6918	-4.1917
C	-4.5728	-1.9126	-3.8009
H	-6.4038	-0.9907	-3.1550
C	-3.2687	-1.7044	-4.2364
H	-1.7570	-0.2416	-4.7020
H	-4.9485	-2.9201	-3.6487
H	-2.6212	-2.5524	-4.4406
Ni	-7.9801	1.2860	-2.4941
C	-9.1610	1.0855	-0.8881
C	-10.5482	1.6417	-0.6100
C	-8.0002	1.8245	-0.7613
H	-9.0863	-0.0013	-0.7861
C	-10.9343	1.5398	0.8749
H	-10.6158	2.6771	-0.9544
H	-11.2691	1.0790	-1.2163
C	-7.4910	2.9005	0.1051
O	-6.3982	0.3171	-0.4183
H	-11.1578	0.4906	1.1084
H	-11.8670	2.1016	1.0284
C	-9.8639	2.0210	1.8568
C	-8.6097	3.8971	0.5033
H	-7.0859	2.4308	1.0128
H	-6.6666	3.4249	-0.3856
S	-6.7249	-0.8260	0.5229
H	-8.9880	1.3645	1.7891
H	-10.2546	1.8750	2.8722
C	-9.4251	3.4859	1.7415
H	-8.1182	4.8540	0.7173
H	-9.2558	4.0882	-0.3596
O	-7.5193	-1.8975	-0.1186
O	-7.1375	-0.3928	1.8683
C	-5.0045	-1.5869	0.7476
H	-10.3046	4.1424	1.8133
H	-8.8091	3.7052	2.6239
F	-4.5191	-2.0106	-0.4333
F	-4.1484	-0.6807	1.2520
F	-5.0589	-2.6328	1.5838
95
Nidppf_SN_8OTf_C_opt
C	-1.0016	-0.5290	-0.7662
C	-2.2920	0.0731	-0.7044
C	-3.0648	-0.6259	0.2871
C	-2.2319	-1.6613	0.8282
C	-0.9671	-1.6020	0.1722
H	-0.2064	-0.2469	-1.4433
H	-2.6404	0.8986	-1.3110
H	-2.5241	-2.3769	1.5841
H	-0.1386	-2.2782	0.3369
C	-1.8972	-3.1999	-2.6823
C	-2.7209	-3.8705	-1.7303
C	-2.6352	-2.1054	-3.2225
H	-0.8708	-3.4470	-2.9198
C	-3.9728	-3.1910	-1.6776
H	-2.4330	-4.7195	-1.1249
C	-3.9319	-2.0888	-2.6028
H	-2.2595	-1.3766	-3.9263
H	-4.8134	-3.4271	-1.0369
Fe	-2.4753	-1.8946	-1.1994
P	-4.8227	-0.2672	0.6486
P	-5.3189	-0.9186	-2.7579
C	-5.0512	-1.1301	2.2570
C	-5.2314	-0.4441	3.4593
C	-5.1187	-2.5279	2.2538
C	-5.4647	-1.1476	4.6386
H	-5.1983	0.6411	3.4759
C	-5.3338	-3.2275	3.4346
H	-5.0155	-3.0708	1.3172
C	-5.5108	-2.5375	4.6317
H	-5.6114	-0.6025	5.5666
H	-5.3786	-4.3129	3.4179
H	-5.6917	-3.0825	5.5536
C	-4.7587	1.5109	1.0921
C	-5.8735	2.3083	0.8235
C	-3.6259	2.0831	1.6821
C	-5.8621	3.6622	1.1453
H	-6.7588	1.8927	0.3514
C	-3.6186	3.4358	2.0019
H	-2.7509	1.4713	1.8860
C	-4.7354	4.2266	1.7341
H	-6.7398	4.2619	0.9229
H	-2.7369	3.8755	2.4596
H	-4.7222	5.2842	1.9827
C	-6.2315	-1.5601	-4.2178
C	-6.9885	-0.6752	-4.9942
C	-6.2916	-2.9301	-4.4840
C	-7.7855	-1.1582	-6.0257
H	-6.9724	0.3893	-4.7762
C	-7.0941	-3.4084	-5.5158
H	-5.7057	-3.6258	-3.8886
C	-7.8427	-2.5249	-6.2879
H	-8.3730	-0.4629	-6.6181
H	-7.1309	-4.4751	-5.7182
H	-8.4696	-2.8997	-7.0919
C	-4.5898	0.6216	-3.4384
C	-3.9223	0.6413	-4.6682
C	-4.7475	1.8108	-2.7254
C	-3.3793	1.8268	-5.1484
H	-3.8527	-0.2655	-5.2636
C	-4.2089	2.9987	-3.2115
H	-5.3129	1.8130	-1.7979
C	-3.5154	3.0058	-4.4167
H	-2.8611	1.8354	-6.1032
H	-4.3488	3.9181	-2.6508
H	-3.0977	3.9327	-4.7992
Ni	-6.3932	-0.7289	-0.8541
C	-8.6013	3.4723	-2.7632
S	-9.0989	2.0140	-1.6594
F	-7.3815	3.9285	-2.4147
F	-9.4792	4.4765	-2.6333
F	-8.5586	3.1060	-4.0549
O	-8.0121	1.0183	-2.0404
O	-10.4455	1.6263	-2.1032
O	-8.9530	2.5354	-0.2838
C	-8.1514	-1.0114	-1.2012
C	-8.1099	-0.7944	0.1686
C	-9.0440	-1.5602	-2.2323
C	-8.4584	-1.8132	1.2480
H	-8.2351	0.2408	0.4986
C	-9.3401	-3.0623	-2.0092
C	-8.2140	-3.2857	0.8842
C	-10.2014	-3.3528	-0.7682
C	-9.4535	-4.0313	0.3802
H	-8.5951	-1.4267	-3.2180
H	-9.9915	-1.0058	-2.2110
H	-9.8549	-3.3943	-2.9173
H	-8.3958	-3.6213	-1.9752
H	-10.6477	-2.4146	-0.4129
H	-11.0466	-3.9923	-1.0497
H	-9.1535	-5.0415	0.0674
H	-10.1497	-4.1641	1.2199
H	-7.4085	-3.3346	0.1374
H	-7.8369	-3.8151	1.7672
H	-7.8605	-1.5470	2.1276
H	-9.5093	-1.6729	1.5460
95
Nidppf_SN_8OTf_D_opt
C	-1.2345	-0.6231	0.0830
C	-2.5019	0.0164	-0.0512
C	-3.4671	-0.7452	0.6960
C	-2.7745	-1.8575	1.2835
C	-1.4042	-1.7813	0.8982
H	-0.3158	-0.3074	-0.3933
H	-2.7061	0.9057	-0.6325
H	-3.2298	-2.6343	1.8829
H	-0.6362	-2.5007	1.1499
C	-1.7693	-3.0012	-2.2698
C	-2.6952	-3.7940	-1.5288
C	-2.4671	-1.8764	-2.8000
H	-0.7092	-3.1924	-2.3721
C	-3.9700	-3.1589	-1.5942
H	-2.4636	-4.6941	-0.9752
C	-3.8385	-1.9630	-2.3836
H	-2.0325	-1.0643	-3.3664
H	-4.8793	-3.4923	-1.1118
Fe	-2.6181	-1.8856	-0.7616
P	-5.2574	-0.3941	0.7836
P	-5.2104	-0.8072	-2.6894
C	-5.7616	-1.5881	2.0916
C	-5.6003	-1.3264	3.4537
C	-6.3041	-2.8106	1.6888
C	-5.9730	-2.2794	4.3966
H	-5.1915	-0.3737	3.7789
C	-6.6625	-3.7678	2.6317
H	-6.4670	-2.9958	0.6286
C	-6.4987	-3.5023	3.9882
H	-5.8540	-2.0644	5.4547
H	-7.0845	-4.7149	2.3076
H	-6.7895	-4.2435	4.7271
C	-5.2744	1.2378	1.6336
C	-6.4337	2.0161	1.5645
C	-4.1675	1.7236	2.3388
C	-6.4901	3.2546	2.1939
H	-7.2931	1.6579	1.0073
C	-4.2276	2.9633	2.9673
H	-3.2566	1.1343	2.3938
C	-5.3869	3.7308	2.8958
H	-7.3954	3.8499	2.1230
H	-3.3630	3.3314	3.5123
H	-5.4281	4.7016	3.3815
C	-5.8980	-1.4442	-4.2721
C	-6.7064	-0.6017	-5.0423
C	-5.7076	-2.7687	-4.6737
C	-7.3189	-1.0827	-6.1925
H	-6.8778	0.4239	-4.7318
C	-6.3261	-3.2462	-5.8266
H	-5.0714	-3.4301	-4.0922
C	-7.1346	-2.4065	-6.5855
H	-7.9519	-0.4202	-6.7754
H	-6.1705	-4.2771	-6.1318
H	-7.6194	-2.7809	-7.4827
C	-4.3739	0.7387	-3.2220
C	-3.7037	0.8264	-4.4466
C	-4.4224	1.8560	-2.3870
C	-3.0697	2.0082	-4.8122
H	-3.6949	-0.0261	-5.1213
C	-3.7900	3.0392	-2.7558
H	-4.9740	1.8052	-1.4513
C	-3.1094	3.1148	-3.9664
H	-2.5531	2.0700	-5.7658
H	-3.8468	3.9051	-2.1026
H	-2.6231	4.0406	-4.2604
Ni	-6.5590	-0.5999	-0.9881
C	-8.1113	3.0656	-2.5643
S	-9.4671	1.7597	-2.7439
F	-7.3652	2.8152	-1.4609
F	-8.6381	4.2901	-2.4355
F	-7.2901	3.0637	-3.6278
O	-8.6402	0.4997	-2.9531
O	-10.1984	2.1555	-3.9516
O	-10.1666	1.8096	-1.4459
C	-8.2339	-1.0461	-1.5899
C	-8.4724	-0.5316	-0.3377
C	-8.7384	-2.1722	-2.4008
C	-9.1796	-1.2334	0.8069
H	-8.5664	0.5575	-0.2895
C	-10.0196	-2.8438	-1.8782
H	-8.9076	-1.7743	-3.4093
H	-7.9361	-2.9133	-2.5264
C	-10.6908	-0.9301	0.8243
H	-8.9984	-2.3136	0.7870
H	-8.7291	-0.8717	1.7404
H	-10.3287	-3.5679	-2.6418
H	-9.7772	-3.4397	-0.9899
C	-11.1820	-1.8787	-1.5579
H	-10.8371	0.1198	0.5411
H	-11.0522	-1.0343	1.8563
C	-11.5629	-1.8159	-0.0711
H	-12.0669	-2.1987	-2.1199
H	-10.9462	-0.8688	-1.9151
H	-12.5927	-1.4451	0.0106
H	-11.5765	-2.8399	0.3325
85
Nidppf_5c_PhOTf_opt
C	-1.8707	1.4986	1.1003
C	-3.1849	1.5668	0.5564
C	-4.0421	0.7314	1.3558
C	-3.2320	0.1505	2.3918
C	-1.8982	0.6265	2.2282
H	-0.9955	1.9913	0.6983
H	-3.5034	2.1319	-0.3097
H	-3.5607	-0.5691	3.1282
H	-1.0465	0.3349	2.8288
C	-1.0231	-1.4545	-0.3293
C	-1.7840	-2.2798	0.5517
C	-1.9024	-0.9361	-1.3242
H	0.0311	-1.2287	-0.2386
C	-3.1419	-2.2661	0.1135
H	-1.4095	-2.7921	1.4280
C	-3.2205	-1.4354	-1.0591
H	-1.6400	-0.2567	-2.1238
H	-3.9715	-2.7770	0.5846
Fe	-2.5368	-0.3725	0.5483
P	-5.8008	0.4620	0.9755
P	-4.7448	-1.0191	-1.9739
C	-6.2117	-1.0994	1.8568
C	-6.1426	-1.1862	3.2521
C	-6.6158	-2.2162	1.1248
C	-6.4315	-2.3852	3.8933
H	-5.8830	-0.3072	3.8365
C	-6.9059	-3.4167	1.7678
H	-6.7117	-2.1412	0.0453
C	-6.8056	-3.5048	3.1521
H	-6.3735	-2.4442	4.9765
H	-7.2166	-4.2773	1.1821
H	-7.0334	-4.4392	3.6574
C	-6.6542	1.7103	2.0104
C	-7.9640	1.4663	2.4402
C	-6.0618	2.9438	2.2794
C	-8.6658	2.4461	3.1301
H	-8.4280	0.5018	2.2491
C	-6.7720	3.9243	2.9641
H	-5.0527	3.1529	1.9384
C	-8.0722	3.6797	3.3892
H	-9.6802	2.2476	3.4647
H	-6.3078	4.8884	3.1466
H	-8.6262	4.4494	3.9186
C	-5.4345	-2.6802	-2.3513
C	-6.8107	-2.7875	-2.5757
C	-4.6370	-3.8271	-2.4154
C	-7.3782	-4.0229	-2.8704
H	-7.4377	-1.9004	-2.5178
C	-5.2098	-5.0613	-2.7061
H	-3.5684	-3.7551	-2.2323
C	-6.5798	-5.1614	-2.9344
H	-8.4483	-4.0939	-3.0432
H	-4.5833	-5.9475	-2.7531
H	-7.0244	-6.1270	-3.1587
C	-4.0606	-0.4373	-3.5812
C	-3.8308	-1.2938	-4.6602
C	-3.7620	0.9240	-3.7059
C	-3.3009	-0.7940	-5.8460
H	-4.0735	-2.3495	-4.5815
C	-3.2236	1.4155	-4.8906
H	-3.9667	1.6049	-2.8844
C	-2.9927	0.5582	-5.9627
H	-3.1318	-1.4655	-6.6831
H	-2.9986	2.4746	-4.9762
H	-2.5822	0.9449	-6.8912
Ni	-6.2298	0.4016	-1.1514
C	-7.8283	1.2676	-1.4127
C	-7.4273	1.0094	-2.7510
C	-9.1110	0.9347	-0.9499
O	-7.6712	3.1737	-0.8945
C	-8.3381	0.3222	-3.5936
H	-6.5868	1.5319	-3.2047
C	-9.9390	0.2135	-1.7849
H	-9.4124	1.2110	0.0554
S	-6.3451	3.8735	-1.1589
H	-8.0760	0.1711	-4.6380
C	-9.5592	-0.0916	-3.1101
H	-10.9030	-0.1237	-1.4124
O	-5.2779	2.9180	-1.5599
O	-6.0049	4.9031	-0.1738
C	-6.6981	4.8459	-2.7454
H	-10.2542	-0.6157	-3.7595
F	-7.0602	4.0209	-3.7430
F	-7.6817	5.7294	-2.5440
F	-5.5938	5.5078	-3.1247
84
Nidppf_5c_2PyOTf_A1_opt
C	-1.8172	1.3852	-1.1510
C	-3.1295	1.4938	-0.6069
C	-4.0055	0.6565	-1.3841
C	-3.2081	0.0313	-2.4036
C	-1.8643	0.4831	-2.2547
H	-0.9312	1.8692	-0.7622
H	-3.4269	2.0790	0.2520
H	-3.5549	-0.6994	-3.1208
H	-1.0196	0.1567	-2.8471
C	-1.0296	-1.5087	0.3967
C	-1.7848	-2.3625	-0.4621
C	-1.9196	-0.9436	1.3570
H	0.0278	-1.2953	0.3128
C	-3.1487	-2.3200	-0.0444
H	-1.4017	-2.9126	-1.3114
C	-3.2376	-1.4435	1.0937
H	-1.6641	-0.2346	2.1331
H	-3.9759	-2.8424	-0.5071
Fe	-2.5200	-0.4503	-0.5428
P	-5.7715	0.4236	-1.0080
P	-4.7684	-0.9822	1.9763
C	-6.2068	-1.1155	-1.9159
C	-6.1634	-1.1820	-3.3130
C	-6.5993	-2.2422	-1.1921
C	-6.4739	-2.3690	-3.9666
H	-5.9033	-0.2971	-3.8886
C	-6.9095	-3.4309	-1.8473
H	-6.6690	-2.1828	-0.1093
C	-6.8408	-3.4972	-3.2349
H	-6.4370	-2.4123	-5.0515
H	-7.2119	-4.2995	-1.2690
H	-7.0856	-4.4221	-3.7496
C	-6.5906	1.7132	-2.0249
C	-7.9090	1.5143	-2.4506
C	-5.9700	2.9387	-2.2700
C	-8.5897	2.5266	-3.1144
H	-8.3985	0.5597	-2.2727
C	-6.6584	3.9517	-2.9300
H	-4.9521	3.1113	-1.9328
C	-7.9670	3.7501	-3.3519
H	-9.6115	2.3617	-3.4449
H	-6.1712	4.9073	-3.0970
H	-8.5044	4.5449	-3.8607
C	-5.4649	-2.6424	2.3734
C	-6.8477	-2.7508	2.5524
C	-4.6724	-3.7901	2.4826
C	-7.4247	-3.9795	2.8562
H	-7.4773	-1.8705	2.4456
C	-5.2530	-5.0182	2.7831
H	-3.6008	-3.7274	2.3150
C	-6.6288	-5.1153	2.9732
H	-8.5003	-4.0478	2.9929
H	-4.6280	-5.9030	2.8641
H	-7.0798	-6.0762	3.2048
C	-4.0980	-0.3713	3.5789
C	-3.5076	-1.2184	4.5213
C	-4.1687	1.0010	3.8325
C	-2.9912	-0.6961	5.7014
H	-3.4596	-2.2883	4.3400
C	-3.6428	1.5198	5.0129
H	-4.6454	1.6603	3.1125
C	-3.0554	0.6741	5.9477
H	-2.5403	-1.3607	6.4330
H	-3.7036	2.5880	5.2011
H	-2.6527	1.0790	6.8720
Ni	-6.2314	0.4130	1.0991
C	-7.8589	1.3738	1.3148
C	-9.1815	0.9793	0.9329
O	-7.7916	2.9837	0.9584
C	-8.1124	0.3981	3.4368
C	-9.9326	0.3243	1.8698
H	-9.5491	1.1990	-0.0636
S	-6.5055	3.8616	1.1481
H	-7.6339	0.1712	4.3883
C	-9.4152	0.0695	3.1680
H	-10.9356	-0.0094	1.6173
O	-5.2798	3.0515	1.2280
O	-6.5710	5.0244	0.2700
C	-6.7517	4.5692	2.8949
H	-10.0315	-0.3919	3.9321
F	-7.9624	5.1222	3.0042
F	-6.6164	3.6222	3.8284
F	-5.8192	5.5105	3.1011
N	-7.3435	1.0392	2.5136
84
Nidppf_5c_2PyOTf_A6_opt
C	-1.9033	1.4454	1.1905
C	-3.1985	1.5451	0.6050
C	-4.0834	0.6773	1.3347
C	-3.3139	0.0479	2.3716
C	-1.9727	0.5222	2.2761
H	-1.0123	1.9501	0.8412
H	-3.4867	2.1547	-0.2409
H	-3.6821	-0.6933	3.0677
H	-1.1430	0.1990	2.8911
C	-1.0122	-1.4043	-0.3809
C	-1.7617	-2.2817	0.4586
C	-1.8954	-0.8610	-1.3598
H	0.0367	-1.1620	-0.2733
C	-3.1165	-2.2762	0.0107
H	-1.3825	-2.8230	1.3152
C	-3.2040	-1.3976	-1.1255
H	-1.6394	-0.1459	-2.1298
H	-3.9395	-2.8224	0.4533
Fe	-2.5532	-0.3922	0.5286
P	-5.8503	0.4764	0.9521
P	-4.7400	-0.9994	-2.0292
C	-6.3115	-1.0344	1.8954
C	-6.3970	-1.0208	3.2913
C	-6.5771	-2.2187	1.2068
C	-6.7146	-2.1847	3.9829
H	-6.2280	-0.0941	3.8342
C	-6.8926	-3.3835	1.9000
H	-6.5468	-2.2229	0.1207
C	-6.9573	-3.3688	3.2897
H	-6.7805	-2.1653	5.0670
H	-7.0976	-4.2977	1.3498
H	-7.2097	-4.2748	3.8335
C	-6.6124	1.8074	1.9575
C	-8.0087	1.8744	2.0121
C	-5.8483	2.7548	2.6406
C	-8.6270	2.8750	2.7487
H	-8.6109	1.1614	1.4566
C	-6.4754	3.7577	3.3733
H	-4.7644	2.7232	2.5913
C	-7.8625	3.8195	3.4296
H	-9.7115	2.9271	2.7766
H	-5.8738	4.5000	3.8895
H	-8.3498	4.6095	3.9940
C	-5.3735	-2.6856	-2.3982
C	-6.7545	-2.8853	-2.4660
C	-4.5140	-3.7713	-2.5999
C	-7.2700	-4.1475	-2.7450
H	-7.4271	-2.0488	-2.2948
C	-5.0322	-5.0316	-2.8771
H	-3.4385	-3.6304	-2.5321
C	-6.4102	-5.2219	-2.9514
H	-8.3458	-4.2901	-2.7930
H	-4.3575	-5.8687	-3.0319
H	-6.8118	-6.2086	-3.1643
C	-4.0886	-0.3903	-3.6401
C	-3.9681	-1.1967	-4.7738
C	-3.7312	0.9612	-3.7163
C	-3.4822	-0.6604	-5.9632
H	-4.2607	-2.2415	-4.7346
C	-3.2366	1.4882	-4.9042
H	-3.8618	1.6082	-2.8531
C	-3.1109	0.6787	-6.0302
H	-3.3968	-1.2940	-6.8416
H	-2.9646	2.5387	-4.9510
H	-2.7349	1.0941	-6.9608
Ni	-6.2565	0.3811	-1.1888
C	-7.9055	1.1371	-1.4546
O	-7.8264	3.0314	-1.0415
C	-8.3247	0.1003	-3.5803
C	-9.8450	-0.0107	-1.7295
S	-6.4651	3.7132	-1.1351
H	-8.0935	-0.0669	-4.6299
C	-9.4863	-0.4079	-3.0288
H	-10.7972	-0.3163	-1.2978
O	-5.3915	2.7495	-1.5118
O	-6.1907	4.6630	-0.0582
C	-6.6603	4.7820	-2.6864
H	-10.1653	-1.0209	-3.6127
F	-6.9786	4.0216	-3.7493
F	-7.6209	5.6947	-2.5112
F	-5.5055	5.4125	-2.9490
C	-7.4598	0.9001	-2.8070
H	-6.6919	1.4930	-3.2966
N	-9.0813	0.7793	-0.9856
84
Nidppf_5c_2PyOTf_B1_opt
C	-2.0232	1.4652	1.4362
C	-3.2924	1.5671	0.7971
C	-4.2103	0.6987	1.4868
C	-3.4814	0.0611	2.5491
C	-2.1380	0.5362	2.5124
H	-1.1184	1.9701	1.1250
H	-3.5345	2.1689	-0.0677
H	-3.8700	-0.6919	3.2202
H	-1.3350	0.2092	3.1599
C	-1.0731	-1.3801	-0.1114
C	-1.8749	-2.2636	0.6720
C	-1.8993	-0.8100	-1.1244
H	-0.0288	-1.1517	0.0550
C	-3.2047	-2.2341	0.1550
H	-1.5463	-2.8242	1.5371
C	-3.2241	-1.3369	-0.9702
H	-1.5996	-0.0816	-1.8660
H	-4.0547	-2.7781	0.5460
Fe	-2.6472	-0.3663	0.7357
P	-5.9380	0.4457	0.9695
P	-4.6924	-0.8864	-1.9572
C	-6.4135	-1.1206	1.8088
C	-6.4694	-1.2202	3.2035
C	-6.7343	-2.2353	1.0330
C	-6.8047	-2.4275	3.8056
H	-6.2679	-0.3454	3.8169
C	-7.0692	-3.4445	1.6366
H	-6.7296	-2.1503	-0.0504
C	-7.0977	-3.5436	3.0237
H	-6.8449	-2.4965	4.8891
H	-7.3142	-4.3034	1.0181
H	-7.3616	-4.4847	3.4981
C	-6.8575	1.6964	1.9484
C	-8.2005	1.4621	2.2657
C	-6.2827	2.9267	2.2693
C	-8.9514	2.4445	2.8980
H	-8.6537	0.5030	2.0270
C	-7.0410	3.9097	2.8975
H	-5.2451	3.1262	2.0176
C	-8.3738	3.6730	3.2117
H	-9.9918	2.2524	3.1448
H	-6.5879	4.8697	3.1250
H	-8.9649	4.4446	3.6963
C	-5.3324	-2.5502	-2.4292
C	-6.6922	-2.6683	-2.7342
C	-4.5225	-3.6897	-2.4802
C	-7.2278	-3.8977	-3.1037
H	-7.3373	-1.7947	-2.6754
C	-5.0622	-4.9188	-2.8461
H	-3.4706	-3.6209	-2.2171
C	-6.4140	-5.0254	-3.1613
H	-8.2858	-3.9728	-3.3385
H	-4.4238	-5.7972	-2.8809
H	-6.8329	-5.9870	-3.4444
C	-3.9150	-0.2492	-3.5008
C	-3.2193	-1.0771	-4.3870
C	-4.0124	1.1190	-3.7664
C	-2.6261	-0.5400	-5.5234
H	-3.1478	-2.1440	-4.1958
C	-3.4099	1.6531	-4.9029
H	-4.5695	1.7625	-3.0917
C	-2.7183	0.8265	-5.7817
H	-2.0927	-1.1899	-6.2114
H	-3.4921	2.7180	-5.1010
H	-2.2551	1.2432	-6.6718
Ni	-6.2351	0.4737	-1.1654
C	-7.8492	1.4351	-1.4791
C	-9.1921	1.0229	-1.1976
O	-7.8136	3.0261	-1.0853
C	-7.9447	0.4889	-3.6273
C	-9.8694	0.3753	-2.1934
H	-9.6303	1.2262	-0.2266
S	-6.5245	3.9190	-1.1806
H	-7.3988	0.2808	-4.5463
C	-9.2596	0.1438	-3.4556
H	-10.8846	0.0299	-2.0167
O	-5.2902	3.1198	-1.2151
O	-6.6498	5.0554	-0.2752
C	-6.6881	4.6701	-2.9184
H	-9.8158	-0.3119	-4.2677
F	-6.5290	3.7420	-3.8666
F	-7.8862	5.2423	-3.0619
F	-5.7359	5.6022	-3.0662
N	-7.2473	1.1240	-2.6447
84
Nidppf_5c_2PyOTf_B2_opt
C	-1.9036	1.4448	-1.1933
C	-3.1984	1.5451	-0.6071
C	-4.0837	0.6764	-1.3354
C	-3.3148	0.0458	-2.3720
C	-1.9736	0.5203	-2.2778
H	-1.0124	1.9499	-0.8451
H	-3.4861	2.1557	0.2383
H	-3.6835	-0.6961	-3.0670
H	-1.1443	0.1963	-2.8928
C	-1.0111	-1.4013	0.3823
C	-1.7592	-2.2804	-0.4566
C	-1.8953	-0.8582	1.3603
H	0.0376	-1.1577	0.2749
C	-3.1142	-2.2762	-0.0093
H	-1.3789	-2.8221	-1.3125
C	-3.2032	-1.3966	1.1262
H	-1.6405	-0.1421	2.1298
H	-3.9363	-2.8238	-0.4516
Fe	-2.5530	-0.3920	-0.5288
P	-5.8507	0.4761	-0.9523
P	-4.7398	-0.9991	2.0291
C	-6.3121	-1.0347	-1.8956
C	-6.3995	-1.0205	-3.2915
C	-6.5755	-2.2195	-1.2072
C	-6.7170	-2.1845	-3.9830
H	-6.2321	-0.0935	-3.8342
C	-6.8908	-3.3844	-1.9004
H	-6.5437	-2.2241	-0.1211
C	-6.9575	-3.3692	-3.2900
H	-6.7845	-2.1648	-5.0671
H	-7.0941	-4.2989	-1.3502
H	-7.2098	-4.2752	-3.8338
C	-6.6126	1.8075	-1.9573
C	-8.0089	1.8763	-2.0096
C	-5.8484	2.7532	-2.6427
C	-8.6271	2.8771	-2.7461
H	-8.6111	1.1647	-1.4523
C	-6.4754	3.7563	-3.3753
H	-4.7644	2.7202	-2.5952
C	-7.8625	3.8198	-3.4293
H	-9.7115	2.9306	-2.7722
H	-5.8737	4.4972	-3.8932
H	-8.3497	4.6100	-3.9936
C	-5.3732	-2.6856	2.3973
C	-6.7543	-2.8854	2.4641
C	-4.5138	-3.7712	2.5992
C	-7.2698	-4.1478	2.7421
H	-7.4268	-2.0489	2.2927
C	-5.0320	-5.0317	2.8755
H	-3.4382	-3.6302	2.5322
C	-6.4100	-5.2222	2.9486
H	-8.3457	-4.2905	2.7893
H	-4.3573	-5.8688	3.0304
H	-6.8117	-6.2090	3.1607
C	-4.0895	-0.3903	3.6406
C	-3.9693	-1.1969	4.7741
C	-3.7331	0.9615	3.7175
C	-3.4845	-0.6608	5.9640
H	-4.2612	-2.2420	4.7343
C	-3.2396	1.4883	4.9059
H	-3.8635	1.6086	2.8544
C	-3.1142	0.6786	6.0317
H	-3.3993	-1.2945	6.8422
H	-2.9683	2.5390	4.9532
H	-2.7391	1.0939	6.9627
Ni	-6.2563	0.3812	1.1888
C	-7.9054	1.1369	1.4554
O	-7.8268	3.0314	1.0426
C	-8.3228	0.1002	3.5815
C	-9.8445	-0.0111	1.7320
S	-6.4653	3.7131	1.1346
H	-8.0908	-0.0668	4.6310
C	-9.4848	-0.4082	3.0310
H	-10.7971	-0.3168	1.3011
O	-5.3914	2.7493	1.5101
O	-6.1921	4.6628	0.0574
C	-6.6586	4.7818	2.6862
H	-10.1632	-1.0213	3.6154
F	-7.6178	5.6960	2.5114
F	-6.9777	4.0217	3.7490
F	-5.5028	5.4105	2.9486
C	-7.4587	0.9002	2.8075
H	-6.6908	1.4934	3.2967
N	-9.0816	0.7790	0.9874
84
Nidppf_5c_3PyOTf_A1_opt
C	-1.9719	1.5743	-1.2440
C	-3.2688	1.6165	-0.6586
C	-4.1362	0.7688	-1.4351
C	-3.3489	0.2080	-2.4998
C	-2.0194	0.7073	-2.3750
H	-1.0932	2.0797	-0.8663
H	-3.5677	2.1684	0.2227
H	-3.6855	-0.5138	-3.2303
H	-1.1821	0.4344	-3.0040
C	-1.0385	-1.3841	0.1390
C	-1.8233	-2.2112	-0.7190
C	-1.8867	-0.8766	1.1657
H	0.0103	-1.1503	0.0131
C	-3.1660	-2.2076	-0.2356
H	-1.4757	-2.7170	-1.6101
C	-3.2101	-1.3834	0.9442
H	-1.6028	-0.1986	1.9592
H	-4.0072	-2.7234	-0.6797
Fe	-2.5911	-0.3112	-0.6817
P	-5.8714	0.4604	-0.9875
P	-4.6913	-0.9893	1.9369
C	-6.2869	-1.1338	-1.8046
C	-6.2440	-1.2716	-3.1970
C	-6.6755	-2.2235	-1.0243
C	-6.5395	-2.4944	-3.7879
H	-6.0032	-0.4133	-3.8189
C	-6.9729	-3.4478	-1.6173
H	-6.7510	-2.1088	0.0538
C	-6.8957	-3.5870	-2.9989
H	-6.5013	-2.5934	-4.8691
H	-7.2699	-4.2870	-0.9947
H	-7.1282	-4.5403	-3.4650
C	-6.7949	1.6615	-2.0189
C	-8.0953	1.3600	-2.4411
C	-6.2584	2.9197	-2.2938
C	-8.8442	2.3081	-3.1274
H	-8.5145	0.3756	-2.2481
C	-7.0153	3.8675	-2.9738
H	-5.2565	3.1727	-1.9620
C	-8.3070	3.5661	-3.3902
H	-9.8502	2.0642	-3.4574
H	-6.5935	4.8497	-3.1628
H	-8.8969	4.3099	-3.9178
C	-5.3461	-2.6588	2.3449
C	-6.6644	-2.7479	2.8036
C	-4.5819	-3.8237	2.2260
C	-7.2076	-3.9829	3.1400
H	-7.2627	-1.8469	2.9068
C	-5.1329	-5.0582	2.5577
H	-3.5557	-3.7689	1.8753
C	-6.4454	-5.1411	3.0130
H	-8.2309	-4.0375	3.5000
H	-4.5312	-5.9576	2.4615
H	-6.8725	-6.1063	3.2704
C	-3.9244	-0.4264	3.5126
C	-3.5230	-1.3255	4.5039
C	-3.7150	0.9435	3.6964
C	-2.9145	-0.8569	5.6633
H	-3.6937	-2.3906	4.3774
C	-3.0980	1.4048	4.8555
H	-4.0429	1.6533	2.9428
C	-2.6980	0.5071	5.8403
H	-2.6127	-1.5611	6.4334
H	-2.9431	2.4714	4.9899
H	-2.2263	0.8696	6.7492
Ni	-6.2210	0.4326	1.1595
C	-7.8357	1.2676	1.4113
O	-7.6971	3.1895	0.9266
C	-9.9168	0.1698	1.7217
S	-6.3420	3.8386	1.1713
C	-9.4885	-0.1466	3.0296
H	-10.8864	-0.1711	1.3687
O	-5.3148	2.8359	1.5704
O	-5.9611	4.8404	0.1729
C	-6.6398	4.8318	2.7554
H	-10.1438	-0.7181	3.6878
F	-7.5854	5.7558	2.5558
F	-7.0297	4.0238	3.7537
F	-5.5047	5.4452	3.1228
C	-7.4942	0.9805	2.7609
H	-6.6772	1.4816	3.2781
C	-9.1076	0.9407	0.9186
H	-9.4100	1.2719	-0.0703
N	-8.3506	0.2659	3.5540
84
Nidppf_5c_3PyOTf_A6_opt
C	-2.2129	1.8504	1.1190
C	-3.5042	1.7885	0.5218
C	-4.3175	0.8994	1.3093
C	-3.5034	0.4177	2.3921
C	-2.2110	1.0063	2.2684
H	-1.3681	2.4083	0.7376
H	-3.8332	2.3018	-0.3718
H	-3.7991	-0.3097	3.1348
H	-1.3628	0.8053	2.9097
C	-1.0501	-1.0416	-0.2041
C	-1.7611	-1.9118	0.6752
C	-1.9381	-0.6336	-1.2418
H	-0.0253	-0.7156	-0.0860
C	-3.0984	-2.0369	0.1938
H	-1.3712	-2.3636	1.5776
C	-3.2120	-1.2480	-1.0048
H	-1.7110	0.0452	-2.0527
H	-3.8933	-2.6112	0.6515
Fe	-2.6881	-0.0850	0.5920
P	-6.0315	0.4647	0.8775
P	-4.7331	-1.0103	-1.9826
C	-6.3393	-1.0962	1.7987
C	-6.3260	-1.1249	3.1982
C	-6.6071	-2.2710	1.0960
C	-6.5353	-2.3210	3.8745
H	-6.1736	-0.2053	3.7574
C	-6.8174	-3.4686	1.7742
H	-6.6607	-2.2454	0.0116
C	-6.7733	-3.4964	3.1639
H	-6.5227	-2.3346	4.9606
H	-7.0245	-4.3744	1.2114
H	-6.9407	-4.4283	3.6966
C	-7.0327	1.6650	1.8322
C	-8.3404	1.3224	2.1959
C	-6.5562	2.9466	2.1048
C	-9.1565	2.2535	2.8237
H	-8.7136	0.3201	2.0002
C	-7.3806	3.8779	2.7284
H	-5.5496	3.2311	1.8150
C	-8.6789	3.5360	3.0864
H	-10.1691	1.9793	3.1055
H	-7.0061	4.8794	2.9156
H	-9.3221	4.2677	3.5667
C	-5.2606	-2.7406	-2.3031
C	-6.6138	-2.9836	-2.5578
C	-4.3602	-3.8105	-2.2967
C	-7.0587	-4.2769	-2.8108
H	-7.3207	-2.1571	-2.5530
C	-4.8102	-5.1031	-2.5467
H	-3.3081	-3.6330	-2.0914
C	-6.1583	-5.3385	-2.8038
H	-8.1129	-4.4535	-3.0044
H	-4.1046	-5.9290	-2.5389
H	-6.5067	-6.3496	-2.9947
C	-4.0589	-0.4367	-3.5972
C	-3.7634	-1.3111	-4.6454
C	-3.8458	0.9365	-3.7641
C	-3.2525	-0.8169	-5.8420
H	-3.9395	-2.3770	-4.5349
C	-3.3262	1.4225	-4.9592
H	-4.1025	1.6302	-2.9682
C	-3.0294	0.5475	-6.0004
H	-3.0315	-1.5032	-6.6546
H	-3.1677	2.4904	-5.0779
H	-2.6339	0.9294	-6.9372
Ni	-6.3638	0.3104	-1.2678
C	-8.0251	1.0031	-1.6122
O	-8.0574	2.9552	-1.1514
C	-8.4229	-0.0615	-3.7363
S	-6.7593	3.7102	-1.3912
H	-8.1642	-0.2565	-4.7742
C	-9.5959	-0.5404	-3.1996
O	-5.6347	2.7911	-1.7263
O	-6.4946	4.7832	-0.4302
C	-7.0959	4.6095	-3.0236
H	-10.2610	-1.1695	-3.7882
F	-7.3665	3.7291	-4.0033
F	-8.1350	5.4405	-2.8964
F	-6.0144	5.3188	-3.3805
C	-7.5768	0.7373	-2.9299
H	-6.7612	1.2924	-3.3900
C	-9.2952	0.5604	-1.1936
H	-9.6873	0.8515	-0.2209
N	-10.0261	-0.2425	-1.9477
84
Nidppf_5c_3PyOTf_B1_opt
C	-1.2193	0.6071	1.0416
C	-2.5267	0.9806	0.6200
C	-3.4777	0.2536	1.4205
C	-2.7311	-0.5695	2.3334
C	-1.3435	-0.3474	2.0938
H	-0.2930	0.9552	0.6046
H	-2.7822	1.6733	-0.1709
H	-3.1453	-1.2800	3.0344
H	-0.5284	-0.8550	2.5929
C	-1.0981	-2.3135	-0.6893
C	-1.9506	-3.0463	0.1895
C	-1.9172	-1.5370	-1.5594
H	-0.0163	-2.3157	-0.6754
C	-3.3033	-2.7151	-0.1231
H	-1.6304	-3.7036	0.9870
C	-3.2891	-1.7813	-1.2191
H	-1.5757	-0.8547	-2.3261
H	-4.1857	-3.0862	0.3815
Fe	-2.2879	-1.0369	0.4012
P	-5.2740	0.3645	1.1588
P	-4.7434	-0.9893	-1.9893
C	-5.9470	-1.1824	1.8911
C	-5.7905	-1.4683	3.2526
C	-6.6508	-2.0772	1.0839
C	-6.2892	-2.6533	3.7804
H	-5.2998	-0.7493	3.9035
C	-7.1514	-3.2635	1.6142
H	-6.8143	-1.8393	0.0362
C	-6.9626	-3.5573	2.9603
H	-6.1613	-2.8680	4.8377
H	-7.6944	-3.9509	0.9719
H	-7.3535	-4.4813	3.3771
C	-5.8049	1.6151	2.3894
C	-7.0953	1.5531	2.9291
C	-4.9775	2.6910	2.7125
C	-7.5470	2.5568	3.7770
H	-7.7405	0.7088	2.6993
C	-5.4375	3.6970	3.5552
H	-3.9786	2.7593	2.2937
C	-6.7204	3.6342	4.0872
H	-8.5475	2.4980	4.1966
H	-4.7906	4.5389	3.7812
H	-7.0780	4.4236	4.7420
C	-5.7936	-2.4331	-2.4344
C	-7.1300	-2.1855	-2.7653
C	-5.3114	-3.7450	-2.4675
C	-7.9690	-3.2346	-3.1239
H	-7.5104	-1.1679	-2.7529
C	-6.1579	-4.7924	-2.8199
H	-4.2745	-3.9506	-2.2197
C	-7.4870	-4.5407	-3.1466
H	-9.0032	-3.0280	-3.3841
H	-5.7739	-5.8083	-2.8420
H	-8.1450	-5.3605	-3.4210
C	-4.0424	-0.4566	-3.6062
C	-3.9308	-1.3348	-4.6872
C	-3.5819	0.8570	-3.7327
C	-3.3603	-0.9022	-5.8793
H	-4.2972	-2.3538	-4.6030
C	-3.0045	1.2810	-4.9260
H	-3.6798	1.5531	-2.9049
C	-2.8938	0.4042	-6.0004
H	-3.2841	-1.5881	-6.7182
H	-2.6523	2.3046	-5.0150
H	-2.4525	0.7397	-6.9346
Ni	-5.8287	0.6399	-0.9274
C	-7.2389	1.8151	-0.9127
O	-6.6258	3.5984	-0.2915
S	-5.1903	3.9626	-0.6444
C	-9.3138	0.9543	-2.4308
O	-4.4648	2.8145	-1.2576
O	-4.4912	4.7353	0.3849
C	-5.4140	5.1708	-2.0851
H	-10.1400	0.6025	-3.0496
F	-6.0586	4.5759	-3.1014
F	-6.1183	6.2384	-1.6953
F	-4.2136	5.5787	-2.5228
C	-7.1056	1.6088	-2.3128
H	-6.2561	1.9854	-2.8805
C	-8.4964	1.7129	-0.2998
H	-8.6202	1.9948	0.7414
C	-9.5306	1.2159	-1.0601
H	-10.5114	1.0503	-0.6225
N	-8.1715	1.1742	-3.0527
84
Nidppf_5c_3PyOTf_B2_opt
C	-1.4115	0.9013	-1.1411
C	-2.7194	1.1893	-0.6566
C	-3.6593	0.4138	-1.4225
C	-2.9064	-0.3539	-2.3771
C	-1.5256	-0.0489	-2.1983
H	-0.4892	1.3047	-0.7449
H	-2.9809	1.8624	0.1493
H	-3.3109	-1.0802	-3.0676
H	-0.7048	-0.5002	-2.7402
C	-1.0127	-1.9991	0.5570
C	-1.8325	-2.7907	-0.3015
C	-1.8612	-1.3035	1.4669
H	0.0643	-1.9105	0.5048
C	-3.1954	-2.5791	0.0638
H	-1.4876	-3.4094	-1.1193
C	-3.2185	-1.6592	1.1704
H	-1.5489	-0.6052	2.2315
H	-4.0616	-3.0203	-0.4123
Fe	-2.3417	-0.8125	-0.4719
P	-5.4514	0.4112	-1.1052
P	-4.7198	-1.0097	1.9766
C	-6.0390	-1.1298	-1.9184
C	-5.9362	-1.2988	-3.3042
C	-6.6151	-2.1412	-1.1498
C	-6.3660	-2.4795	-3.8981
H	-5.5377	-0.4956	-3.9187
C	-7.0461	-3.3235	-1.7457
H	-6.7368	-1.9974	-0.0803
C	-6.9149	-3.4969	-3.1192
H	-6.2820	-2.6027	-4.9741
H	-7.4935	-4.1011	-1.1331
H	-7.2541	-4.4164	-3.5878
C	-6.0894	1.6982	-2.2428
C	-7.4090	1.6086	-2.7014
C	-5.3229	2.8165	-2.5686
C	-7.9498	2.6275	-3.4743
H	-8.0086	0.7328	-2.4654
C	-5.8722	3.8379	-3.3372
H	-4.3028	2.9066	-2.2090
C	-7.1832	3.7477	-3.7890
H	-8.9737	2.5491	-3.8286
H	-5.2726	4.7135	-3.5656
H	-7.6111	4.5498	-4.3833
C	-5.6332	-2.5477	2.3934
C	-7.0227	-2.4756	2.5320
C	-4.9872	-3.7739	2.5794
C	-7.7549	-3.6121	2.8591
H	-7.5317	-1.5262	2.3813
C	-5.7240	-4.9090	2.9022
H	-3.9085	-3.8419	2.4685
C	-7.1073	-4.8306	3.0424
H	-8.8340	-3.5439	2.9623
H	-5.2149	-5.8580	3.0439
H	-7.6795	-5.7197	3.2916
C	-4.0643	-0.4264	3.5953
C	-4.1256	-1.1989	4.7571
C	-3.5030	0.8549	3.6485
C	-3.6219	-0.6984	5.9544
H	-4.5725	-2.1882	4.7329
C	-2.9931	1.3447	4.8458
H	-3.4827	1.4799	2.7603
C	-3.0520	0.5699	6.0012
H	-3.6789	-1.3038	6.8545
H	-2.5630	2.3416	4.8753
H	-2.6632	0.9583	6.9382
Ni	-5.9553	0.5517	1.0067
C	-7.4370	1.6240	1.1363
O	-6.9775	3.4755	0.5331
S	-5.5599	3.9315	0.8432
C	-9.4429	0.6091	2.6563
O	-4.7186	2.8149	1.3608
O	-4.9697	4.8129	-0.1666
C	-5.8035	5.0418	2.3577
H	-10.2796	0.1945	3.2157
F	-6.5556	6.1013	2.0437
F	-6.4063	4.3650	3.3503
F	-4.6123	5.4715	2.8012
C	-7.1706	1.3832	2.5072
H	-6.2904	1.7802	3.0101
C	-8.7362	1.4411	0.6235
H	-8.9683	1.7289	-0.4000
C	-8.2401	0.8619	3.2748
H	-8.1188	0.7037	4.3437
N	-9.6908	0.8876	1.3515
86
Nidppf_5c_5OTf_opt
C	-8.9689	-4.4104	0.4752
C	-8.7810	-3.0585	0.0692
C	-8.1527	-3.0645	-1.2247
C	-7.9664	-4.4375	-1.6083
C	-8.4674	-5.2602	-0.5555
H	-9.3807	-4.7333	1.4220
H	-9.0423	-2.1685	0.6275
H	-7.4800	-4.7819	-2.5107
H	-8.4278	-6.3413	-0.5258
C	-5.6882	-4.9920	1.3989
C	-5.1304	-4.9155	0.0895
C	-5.9446	-3.6661	1.8536
H	-5.9192	-5.8998	1.9402
C	-5.0480	-3.5399	-0.2789
H	-4.8625	-5.7529	-0.5408
C	-5.5460	-2.7509	0.8191
H	-6.4019	-3.3901	2.7935
H	-4.7225	-3.1643	-1.2397
Fe	-6.9751	-4.0143	0.1177
P	-7.7024	-1.5313	-2.0886
P	-5.8020	-0.9473	0.8026
C	-6.4456	-2.0430	-3.3325
C	-6.7646	-2.8793	-4.4067
C	-5.1459	-1.5431	-3.2187
C	-5.7865	-3.2383	-5.3278
H	-7.7860	-3.2300	-4.5336
C	-4.1686	-1.9005	-4.1430
H	-4.9141	-0.8605	-2.4008
C	-4.4867	-2.7543	-5.1950
H	-6.0425	-3.8882	-6.1598
H	-3.1622	-1.5028	-4.0459
H	-3.7275	-3.0306	-5.9212
C	-9.1742	-1.2583	-3.1526
C	-9.1688	-0.1795	-4.0401
C	-10.2738	-2.1187	-3.1266
C	-10.2397	0.0268	-4.8985
H	-8.3330	0.5111	-4.0464
C	-11.3469	-1.9068	-3.9878
H	-10.2988	-2.9528	-2.4322
C	-11.3310	-0.8378	-4.8762
H	-10.2288	0.8752	-5.5763
H	-12.2008	-2.5775	-3.9549
H	-12.1728	-0.6696	-5.5417
C	-4.0884	-0.2686	0.8928
C	-3.8985	0.9866	1.4813
C	-2.9920	-0.9251	0.3290
C	-2.6368	1.5677	1.5108
H	-4.7427	1.5059	1.9280
C	-1.7307	-0.3350	0.3512
H	-3.1106	-1.9091	-0.1124
C	-1.5487	0.9112	0.9405
H	-2.5036	2.5378	1.9814
H	-0.8860	-0.8602	-0.0857
H	-0.5632	1.3672	0.9626
C	-6.4234	-0.6214	2.4997
C	-5.6244	-0.8932	3.6172
C	-7.6985	-0.0816	2.6732
C	-6.1054	-0.6358	4.8942
H	-4.6240	-1.2980	3.4843
C	-8.1739	0.1769	3.9578
H	-8.3185	0.1474	1.8097
C	-7.3820	-0.1004	5.0657
H	-5.4816	-0.8467	5.7583
H	-9.1637	0.6062	4.0820
H	-7.7526	0.1066	6.0658
Ni	-6.9294	0.0596	-0.8074
C	-7.0142	1.5712	-1.7814
O	-9.3073	0.3289	-0.1265
C	-6.5609	2.1257	-0.6004
C	-6.4207	2.1822	-3.0031
O	-9.2438	2.0752	-1.9206
S	-9.7852	1.6777	-0.5791
C	-5.3822	3.0248	-0.9383
H	-7.1474	2.2772	0.3031
C	-5.0706	2.6729	-2.4107
H	-6.2867	1.4931	-3.8422
H	-7.0418	3.0280	-3.3262
C	-11.6207	1.3909	-0.9408
O	-9.7558	2.7205	0.4591
H	-4.5118	2.8944	-0.2877
H	-5.7153	4.0692	-0.8467
H	-4.3525	1.8452	-2.4409
H	-4.6507	3.5103	-2.9757
F	-11.7859	0.4275	-1.8572
F	-12.2563	1.0237	0.1837
F	-12.1821	2.5191	-1.3989
89
Nidppf_5c_6OTf_boat_opt
C	-1.6925	0.1623	0.4422
C	-3.0668	0.4928	0.2526
C	-3.8651	-0.4586	0.9780
C	-2.9602	-1.3754	1.6134
C	-1.6285	-0.9922	1.2776
H	-0.8506	0.6718	-0.0074
H	-3.4544	1.3025	-0.3501
H	-3.2504	-2.2388	2.1961
H	-0.7278	-1.5169	1.5684
C	-1.6066	-2.3286	-1.8717
C	-2.3369	-3.2890	-1.1107
C	-2.5396	-1.4255	-2.4602
H	-0.5296	-2.2695	-1.9570
C	-3.7245	-2.9768	-1.2144
H	-1.9130	-4.0887	-0.5179
C	-3.8599	-1.8169	-2.0542
H	-2.3029	-0.5669	-3.0739
H	-4.5322	-3.5082	-0.7292
Fe	-2.7255	-1.3940	-0.4175
P	-5.6869	-0.4654	1.0005
P	-5.4345	-0.9837	-2.4614
C	-6.0671	-2.1028	1.7509
C	-5.8285	-2.3593	3.1053
C	-6.6037	-3.1107	0.9475
C	-6.1078	-3.6116	3.6407
H	-5.4332	-1.5732	3.7437
C	-6.8808	-4.3638	1.4859
H	-6.8401	-2.9017	-0.0913
C	-6.6328	-4.6164	2.8310
H	-5.9228	-3.8008	4.6944
H	-7.3110	-5.1358	0.8544
H	-6.8603	-5.5912	3.2533
C	-6.0392	0.6842	2.3964
C	-7.3104	0.6579	2.9806
C	-5.1112	1.6337	2.8293
C	-7.6422	1.5623	3.9815
H	-8.0476	-0.0619	2.6419
C	-5.4514	2.5456	3.8261
H	-4.1154	1.6596	2.3965
C	-6.7158	2.5134	4.4042
H	-8.6334	1.5288	4.4248
H	-4.7196	3.2784	4.1547
H	-6.9790	3.2240	5.1825
C	-6.2770	-2.2761	-3.4661
C	-7.6543	-2.1716	-3.6805
C	-5.5735	-3.3395	-4.0434
C	-8.3148	-3.1089	-4.4673
H	-8.2176	-1.3747	-3.2087
C	-6.2391	-4.2761	-4.8275
H	-4.5037	-3.4364	-3.8807
C	-7.6099	-4.1619	-5.0422
H	-9.3867	-3.0196	-4.6167
H	-5.6837	-5.0981	-5.2704
H	-8.1289	-4.8972	-5.6507
C	-4.8423	0.2146	-3.7313
C	-4.7652	-0.0956	-5.0905
C	-4.4268	1.4752	-3.2959
C	-4.2747	0.8420	-5.9949
H	-5.0952	-1.0676	-5.4458
C	-3.9228	2.4055	-4.1976
H	-4.5246	1.7269	-2.2431
C	-3.8469	2.0901	-5.5515
H	-4.2273	0.5946	-7.0516
H	-3.6031	3.3823	-3.8454
H	-3.4639	2.8185	-6.2604
Ni	-6.6435	0.0143	-0.8998
C	-7.8202	1.3823	-1.8937
C	-7.5131	2.7114	-2.5661
C	-7.7030	1.4530	-0.5129
H	-8.5403	0.7408	-2.3956
C	-8.4738	3.7975	-2.0213
H	-6.4812	3.0127	-2.3556
H	-7.5941	2.6279	-3.6546
C	-7.6832	2.7512	0.1965
O	-9.3825	0.6630	0.3904
C	-8.6663	3.7225	-0.4842
H	-8.0841	4.7807	-2.3123
H	-9.4459	3.6871	-2.5132
H	-6.6479	3.1226	0.1400
H	-7.8944	2.6321	1.2627
S	-9.7603	-0.6227	-0.3207
H	-8.5697	4.7164	-0.0327
H	-9.6750	3.3637	-0.2571
O	-8.5542	-1.3839	-0.7627
O	-10.8502	-0.5030	-1.2953
C	-10.4591	-1.6673	1.0951
F	-10.8654	-2.8513	0.6201
F	-11.5008	-1.0488	1.6653
F	-9.5229	-1.8835	2.0347
89
Nidppf_5c_6OTf_chair_opt
C	-1.8712	0.3265	0.5736
C	-3.2535	0.6069	0.3607
C	-4.0281	-0.4048	1.0260
C	-3.1022	-1.3045	1.6546
C	-1.7794	-0.8547	1.3686
H	-1.0400	0.8870	0.1667
H	-3.6646	1.4342	-0.2022
H	-3.3723	-2.1983	2.2003
H	-0.8649	-1.3525	1.6634
C	-1.6255	-2.0844	-1.8227
C	-2.3139	-3.0977	-1.0926
C	-2.5967	-1.2206	-2.4084
H	-0.5522	-1.9663	-1.8912
C	-3.7140	-2.8579	-1.2134
H	-1.8568	-3.8851	-0.5081
C	-3.8997	-1.6890	-2.0303
H	-2.3933	-0.3446	-3.0084
H	-4.4997	-3.4409	-0.7518
Fe	-2.8148	-1.2423	-0.3666
P	-5.8496	-0.4618	1.0272
P	-5.5324	-0.9756	-2.4413
C	-6.1845	-2.1219	1.7531
C	-6.0034	-2.3761	3.1163
C	-6.6296	-3.1495	0.9189
C	-6.2497	-3.6441	3.6312
H	-5.6786	-1.5769	3.7778
C	-6.8724	-4.4180	1.4361
H	-6.8195	-2.9462	-0.1306
C	-6.6829	-4.6675	2.7917
H	-6.1108	-3.8308	4.6923
H	-7.2303	-5.2057	0.7794
H	-6.8848	-5.6549	3.1974
C	-6.2133	0.6492	2.4570
C	-7.5372	0.7495	2.8970
C	-5.2284	1.4123	3.0895
C	-7.8673	1.5907	3.9515
H	-8.3155	0.1828	2.3990
C	-5.5655	2.2648	4.1391
H	-4.1934	1.3421	2.7692
C	-6.8830	2.3557	4.5737
H	-8.9005	1.6544	4.2812
H	-4.7900	2.8541	4.6205
H	-7.1432	3.0190	5.3938
C	-6.2559	-2.3497	-3.4314
C	-7.6436	-2.4911	-3.5003
C	-5.4386	-3.2318	-4.1488
C	-8.2067	-3.4985	-4.2794
H	-8.2848	-1.8347	-2.9224
C	-6.0056	-4.2364	-4.9240
H	-4.3576	-3.1319	-4.1006
C	-7.3909	-4.3710	-4.9915
H	-9.2871	-3.6022	-4.3177
H	-5.3638	-4.9169	-5.4765
H	-7.8316	-5.1596	-5.5950
C	-5.0684	0.2513	-3.7383
C	-5.4352	0.1030	-5.0770
C	-4.4002	1.4160	-3.3450
C	-5.1347	1.1001	-6.0025
H	-5.9651	-0.7878	-5.3999
C	-4.0871	2.4019	-4.2720
H	-4.1393	1.5557	-2.3000
C	-4.4582	2.2483	-5.6060
H	-5.4345	0.9752	-7.0391
H	-3.5670	3.2996	-3.9494
H	-4.2266	3.0240	-6.3300
Ni	-6.8040	-0.0303	-0.8966
C	-8.0521	1.2243	-1.9453
C	-7.7095	2.4044	-2.8431
C	-7.9517	1.3738	-0.5705
H	-8.7322	0.4977	-2.3861
C	-7.0953	3.5649	-2.0606
H	-7.0479	2.0898	-3.6582
H	-8.6460	2.7446	-3.3111
C	-7.8192	2.6580	0.1746
O	-9.5621	0.5900	0.3086
C	-7.9144	3.8443	-0.7996
H	-6.0622	3.3166	-1.7769
H	-7.0469	4.4540	-2.7003
H	-6.8654	2.6752	0.7167
H	-8.6017	2.7178	0.9375
S	-9.9305	-0.7691	-0.2781
H	-7.5681	4.7535	-0.2944
H	-8.9642	4.0032	-1.0808
O	-8.7177	-1.5344	-0.6788
O	-11.0501	-0.7467	-1.2237
C	-10.5740	-1.6972	1.2430
F	-11.0123	-2.9046	0.8672
F	-11.5828	-1.0265	1.8134
F	-9.5982	-1.8595	2.1502
92
Nidppf_5c_7OTf_boat_opt
C	-2.0480	-0.3051	1.3494
C	-3.2934	0.3512	1.1208
C	-4.3492	-0.6069	1.3124
C	-3.7298	-1.8563	1.6564
C	-2.3171	-1.6680	1.6717
H	-1.0701	0.1461	1.2455
H	-3.4174	1.3850	0.8297
H	-4.2529	-2.7861	1.8326
H	-1.5787	-2.4369	1.8569
C	-1.8101	-1.7585	-1.6954
C	-2.8334	-2.7387	-1.5274
C	-2.4316	-0.5083	-1.9866
H	-0.7472	-1.9225	-1.5755
C	-4.0927	-2.0966	-1.7093
H	-2.6836	-3.7773	-1.2641
C	-3.8544	-0.7075	-1.9952
H	-1.9298	0.4404	-2.1186
H	-5.0675	-2.5573	-1.6265
Fe	-3.0856	-1.2005	-0.1799
P	-6.1425	-0.2895	1.0999
P	-5.1836	0.5177	-2.1776
C	-6.7822	-1.8905	1.7723
C	-7.0604	-2.0830	3.1272
C	-6.9564	-2.9575	0.8875
C	-7.5043	-3.3214	3.5834
H	-6.9364	-1.2627	3.8281
C	-7.3839	-4.1986	1.3452
H	-6.7733	-2.7986	-0.1722
C	-7.6620	-4.3826	2.6970
H	-7.7269	-3.4559	4.6381
H	-7.5130	-5.0187	0.6442
H	-8.0076	-5.3476	3.0567
C	-6.4946	0.8651	2.4864
C	-7.7622	1.4551	2.5217
C	-5.5793	1.1397	3.5067
C	-8.1146	2.2896	3.5763
H	-8.4681	1.2628	1.7171
C	-5.9317	1.9895	4.5513
H	-4.5934	0.6843	3.4902
C	-7.2003	2.5605	4.5908
H	-9.1026	2.7389	3.5986
H	-5.2138	2.2001	5.3391
H	-7.4750	3.2210	5.4084
C	-5.5343	0.4861	-3.9819
C	-6.4616	1.4119	-4.4749
C	-4.9665	-0.4480	-4.8492
C	-6.8123	1.3987	-5.8184
H	-6.9170	2.1400	-3.8062
C	-5.3267	-0.4603	-6.1958
H	-4.2445	-1.1689	-4.4751
C	-6.2490	0.4596	-6.6818
H	-7.5339	2.1207	-6.1896
H	-4.8819	-1.1921	-6.8644
H	-6.5300	0.4473	-7.7311
C	-4.2877	2.1196	-2.0188
C	-3.4048	2.5486	-3.0156
C	-4.4903	2.9209	-0.8939
C	-2.7122	3.7455	-2.8710
H	-3.2688	1.9494	-3.9127
C	-3.7969	4.1194	-0.7524
H	-5.2110	2.6197	-0.1399
C	-2.9044	4.5310	-1.7367
H	-2.0290	4.0706	-3.6506
H	-3.9700	4.7388	0.1229
H	-2.3696	5.4706	-1.6293
Ni	-6.9504	0.1854	-0.8872
C	-9.7229	3.9509	-0.1602
S	-8.9300	2.5623	-1.1725
F	-9.0875	5.1011	-0.4128
F	-11.0118	4.0849	-0.4925
F	-9.6415	3.6933	1.1534
O	-9.7250	1.3555	-0.6882
O	-7.5156	2.5078	-0.7128
O	-9.1581	2.9267	-2.5768
C	-8.7104	-0.3821	-0.9044
C	-8.3046	-0.3698	-2.2414
C	-9.6591	-1.2454	-0.1488
C	-8.1281	-1.7019	-2.9519
H	-8.5793	0.4606	-2.8920
C	-10.0722	-2.5234	-0.9117
H	-10.5679	-0.6506	0.0012
H	-9.2721	-1.4875	0.8473
C	-9.4673	-2.2960	-3.4146
H	-7.6285	-2.4108	-2.2812
H	-7.4568	-1.5638	-3.8079
C	-10.5660	-2.2340	-2.3379
H	-9.2455	-3.2441	-0.9271
H	-10.8693	-2.9925	-0.3230
H	-9.2958	-3.3396	-3.7126
H	-9.8149	-1.7670	-4.3106
H	-11.3593	-2.9408	-2.6082
H	-11.0266	-1.2373	-2.3475
92
Nidppf_5c_7OTf_chair_opt
C	-0.1047	-2.6580	-0.4034
C	-1.4375	-2.3734	0.0158
C	-2.2433	-3.5427	-0.2090
C	-1.3845	-4.5488	-0.7692
C	-0.0738	-3.9991	-0.8890
H	0.7258	-1.9647	-0.3932
H	-1.8042	-1.4407	0.4243
H	-1.6976	-5.5301	-1.0981
H	0.7838	-4.4994	-1.3193
C	-0.6720	-2.2641	-3.7647
C	-1.4529	-3.4445	-3.9356
C	-1.5076	-1.2555	-3.2024
H	0.3815	-2.1585	-3.9875
C	-2.7724	-3.1747	-3.4689
H	-1.0991	-4.3961	-4.3095
C	-2.8163	-1.8133	-3.0075
H	-1.2046	-0.2510	-2.9429
H	-3.5900	-3.8818	-3.4419
Fe	-1.4394	-2.8888	-1.9568
P	-4.0341	-3.5965	0.1127
P	-4.2896	-1.0314	-2.2541
C	-4.5766	-5.0923	-0.8128
C	-4.1858	-6.3725	-0.4058
C	-5.3886	-4.9503	-1.9392
C	-4.5777	-7.4896	-1.1345
H	-3.5840	-6.4943	0.4916
C	-5.7807	-6.0704	-2.6662
H	-5.7372	-3.9648	-2.2330
C	-5.3728	-7.3395	-2.2686
H	-4.2701	-8.4800	-0.8110
H	-6.4206	-5.9483	-3.5354
H	-5.6860	-8.2140	-2.8322
C	-4.0992	-4.1990	1.8477
C	-5.3315	-4.6476	2.3340
C	-3.0035	-4.1349	2.7098
C	-5.4641	-5.0262	3.6633
H	-6.1905	-4.6852	1.6718
C	-3.1421	-4.5105	4.0445
H	-2.0392	-3.7956	2.3416
C	-4.3700	-4.9542	4.5242
H	-6.4280	-5.3685	4.0289
H	-2.2840	-4.4584	4.7089
H	-4.4758	-5.2448	5.5655
C	-5.4918	-1.1003	-3.6419
C	-6.8585	-1.1182	-3.3514
C	-5.0695	-1.1047	-4.9762
C	-7.7918	-1.1351	-4.3841
H	-7.1981	-1.1430	-2.3211
C	-6.0059	-1.1241	-6.0033
H	-4.0082	-1.0932	-5.2102
C	-7.3680	-1.1384	-5.7088
H	-8.8507	-1.1551	-4.1440
H	-5.6713	-1.1285	-7.0369
H	-8.0971	-1.1571	-6.5141
C	-3.7800	0.7393	-2.2292
C	-4.4192	1.7097	-3.0029
C	-2.7706	1.1348	-1.3445
C	-4.0524	3.0490	-2.8936
H	-5.2107	1.4236	-3.6890
C	-2.3941	2.4687	-1.2503
H	-2.2834	0.3922	-0.7183
C	-3.0387	3.4322	-2.0222
H	-4.5636	3.7944	-3.4961
H	-1.6062	2.7590	-0.5608
H	-2.7545	4.4773	-1.9399
Ni	-5.0411	-1.6907	-0.2817
C	-5.6750	-1.0906	1.3309
C	-5.9531	-0.0467	0.4619
C	-5.2524	-1.0656	2.7460
O	-7.4837	-2.0913	1.6840
C	-5.3748	1.3284	0.7615
H	-6.9025	-0.0214	-0.0750
C	-6.0015	-0.0437	3.6104
H	-4.1733	-0.8338	2.7274
H	-5.3206	-2.0744	3.1656
S	-8.1708	-2.3687	0.3638
C	-6.0735	1.9802	1.9644
H	-5.4793	1.9598	-0.1284
H	-4.2985	1.2563	0.9630
C	-5.6431	1.4204	3.3263
H	-5.7760	-0.2569	4.6635
H	-7.0786	-0.2016	3.4769
O	-7.2300	-2.9048	-0.6589
O	-9.0925	-1.3184	-0.0950
C	-9.2775	-3.8424	0.8034
H	-7.1617	1.8781	1.8507
H	-5.8555	3.0570	1.9526
H	-4.5542	1.5479	3.4315
H	-6.0978	2.0404	4.1102
F	-8.5418	-4.9029	1.1798
F	-10.1056	-3.5216	1.8047
F	-10.0049	-4.1893	-0.2660
95
Nidppf_5c_8OTf_A_opt
C	-1.7226	0.4094	0.5379
C	-3.1226	0.5952	0.3410
C	-3.8203	-0.4687	1.0110
C	-2.8275	-1.3074	1.6234
C	-1.5420	-0.7649	1.3277
H	-0.9360	1.0264	0.1244
H	-3.5978	1.3860	-0.2248
H	-3.0242	-2.2237	2.1627
H	-0.5927	-1.1998	1.6117
C	-1.3309	-2.0226	-1.8403
C	-1.9990	-3.0583	-1.1236
C	-2.3186	-1.1869	-2.4385
H	-0.2608	-1.8724	-1.8938
C	-3.4036	-2.8618	-1.2655
H	-1.5278	-3.8341	-0.5348
C	-3.6126	-1.6972	-2.0827
H	-2.1308	-0.3055	-3.0354
H	-4.1780	-3.4678	-0.8155
Fe	-2.5655	-1.2203	-0.3991
P	-5.6298	-0.6640	0.9600
P	-5.2554	-0.9998	-2.4840
C	-5.8745	-2.4105	1.4839
C	-5.5922	-2.8135	2.7932
C	-6.3458	-3.3491	0.5652
C	-5.7496	-4.1438	3.1654
H	-5.2637	-2.0805	3.5260
C	-6.5033	-4.6798	0.9400
H	-6.6175	-3.0332	-0.4373
C	-6.2007	-5.0798	2.2376
H	-5.5297	-4.4484	4.1848
H	-6.8806	-5.3987	0.2185
H	-6.3319	-6.1172	2.5325
C	-6.1640	0.2477	2.4610
C	-7.4827	0.0694	2.8911
C	-5.3440	1.1676	3.1171
C	-7.9737	0.8044	3.9617
H	-8.1258	-0.6359	2.3751
C	-5.8417	1.9041	4.1902
H	-4.3165	1.3104	2.7937
C	-7.1555	1.7267	4.6121
H	-9.0019	0.6616	4.2814
H	-5.1977	2.6171	4.6972
H	-7.5426	2.3051	5.4461
C	-6.0524	-2.4053	-3.3545
C	-7.4368	-2.5641	-3.2519
C	-5.3061	-3.3112	-4.1171
C	-8.0693	-3.6123	-3.9150
H	-8.0225	-1.8892	-2.6341
C	-5.9428	-4.3558	-4.7763
H	-4.2276	-3.1979	-4.1919
C	-7.3251	-4.5066	-4.6772
H	-9.1451	-3.7280	-3.8228
H	-5.3589	-5.0561	-5.3669
H	-7.8192	-5.3267	-5.1906
C	-4.8196	0.1713	-3.8361
C	-5.2034	-0.0329	-5.1621
C	-4.1488	1.3517	-3.4964
C	-4.9133	0.9251	-6.1314
H	-5.7393	-0.9353	-5.4403
C	-3.8452	2.2969	-4.4676
H	-3.8790	1.5370	-2.4600
C	-4.2308	2.0873	-5.7898
H	-5.2258	0.7588	-7.1583
H	-3.3220	3.2075	-4.1894
H	-4.0069	2.8321	-6.5479
Ni	-6.4933	-0.0056	-0.9431
C	-7.5584	1.4497	-0.6121
C	-7.4425	2.6403	0.2537
C	-7.6710	1.2685	-1.9775
O	-9.3946	0.7346	0.2760
C	-8.5708	3.6820	0.2332
H	-6.4969	3.1107	-0.0720
H	-7.2620	2.3178	1.2848
C	-7.3405	2.3930	-2.9396
H	-8.4010	0.5548	-2.3685
S	-9.7500	-0.6027	-0.3295
H	-9.4939	3.1960	0.5669
H	-8.3144	4.4281	0.9975
C	-8.8292	4.4071	-1.0932
C	-8.6110	3.1521	-3.3530
H	-6.8531	1.9895	-3.8339
H	-6.6188	3.0761	-2.4753
O	-8.6219	-1.5715	-0.2829
O	-10.4875	-0.5343	-1.6027
C	-11.0037	-1.2747	0.9229
H	-9.4652	5.2708	-0.8638
H	-7.8881	4.8309	-1.4744
C	-9.5155	3.5601	-2.1868
H	-9.1914	2.5212	-4.0396
H	-8.3107	4.0435	-3.9223
F	-10.4521	-1.3942	2.1444
F	-12.0592	-0.4555	1.0126
F	-11.4284	-2.4834	0.5307
H	-10.3613	4.1197	-2.6042
H	-9.9448	2.6595	-1.7307
95
Nidppf_5c_8OTf_B_opt
C	-1.2863	-0.8124	0.0395
C	-2.5191	-0.1027	-0.0434
C	-3.5030	-0.8205	0.7217
C	-2.8522	-1.9754	1.2749
C	-1.4933	-1.9695	0.8455
H	-0.3678	-0.5384	-0.4625
H	-2.6903	0.8040	-0.6069
H	-3.3198	-2.7304	1.8907
H	-0.7583	-2.7317	1.0685
C	-2.0252	-3.1483	-2.3092
C	-3.0121	-3.8716	-1.5754
C	-2.6259	-1.9573	-2.8141
H	-0.9860	-3.4282	-2.4223
C	-4.2278	-3.1283	-1.6241
H	-2.8564	-4.7998	-1.0418
C	-3.9986	-1.9328	-2.3902
H	-2.1239	-1.1753	-3.3668
H	-5.1691	-3.3910	-1.1577
Fe	-2.7624	-1.9873	-0.7779
P	-5.2699	-0.3533	0.8379
P	-5.2719	-0.6528	-2.6308
C	-5.8020	-1.3788	2.2702
C	-6.1635	-0.8218	3.4976
C	-5.9220	-2.7612	2.0882
C	-6.6337	-1.6361	4.5252
H	-6.0889	0.2508	3.6503
C	-6.3746	-3.5731	3.1204
H	-5.6716	-3.2009	1.1255
C	-6.7369	-3.0108	4.3423
H	-6.9204	-1.1900	5.4732
H	-6.4609	-4.6449	2.9657
H	-7.1043	-3.6426	5.1458
C	-5.1757	1.3489	1.5144
C	-6.1926	2.2519	1.1918
C	-4.1192	1.7603	2.3350
C	-6.1572	3.5508	1.6902
H	-7.0070	1.9556	0.5371
C	-4.0885	3.0590	2.8295
H	-3.3218	1.0643	2.5819
C	-5.1069	3.9550	2.5080
H	-6.9510	4.2425	1.4247
H	-3.2662	3.3739	3.4658
H	-5.0766	4.9706	2.8926
C	-6.0076	-1.1266	-4.2448
C	-6.8671	-0.2107	-4.8609
C	-5.8137	-2.3845	-4.8188
C	-7.5259	-0.5541	-6.0336
H	-7.0261	0.7644	-4.4101
C	-6.4792	-2.7243	-5.9951
H	-5.1443	-3.1004	-4.3494
C	-7.3372	-1.8130	-6.6017
H	-8.1954	0.1627	-6.5002
H	-6.3231	-3.7046	-6.4368
H	-7.8579	-2.0814	-7.5167
C	-4.2908	0.8307	-3.1046
C	-3.6048	0.8753	-4.3226
C	-4.2246	1.9263	-2.2431
C	-2.8360	1.9854	-4.6540
H	-3.6858	0.0457	-5.0209
C	-3.4570	3.0372	-2.5773
H	-4.7968	1.9234	-1.3208
C	-2.7568	3.0664	-3.7791
H	-2.3073	2.0112	-5.6027
H	-3.4230	3.8872	-1.9018
H	-2.1637	3.9374	-4.0435
Ni	-6.6346	-0.5524	-0.9036
C	-9.3056	3.0178	-3.4116
S	-8.6440	1.9098	-2.0239
F	-8.9005	4.2797	-3.2152
F	-10.6439	2.9940	-3.4384
F	-8.8472	2.6040	-4.6069
O	-9.1810	0.5607	-2.4554
O	-9.2368	2.4426	-0.7837
O	-7.1685	2.0102	-2.1352
C	-8.2996	-1.0839	-1.4639
C	-8.4604	-0.8001	-0.1131
H	-8.7417	0.2249	0.1453
C	-8.8881	-1.8155	0.9346
C	-10.4119	-2.0052	0.9774
C	-8.8134	-2.0903	-2.4263
C	-11.0657	-2.2622	-0.3804
C	-9.1568	-3.4370	-1.7524
C	-10.5727	-3.4952	-1.1491
H	-8.3899	-2.7735	0.7719
H	-8.5425	-1.4668	1.9145
H	-10.6371	-2.8358	1.6622
H	-10.8681	-1.1068	1.4141
H	-12.1452	-2.3801	-0.2193
H	-10.9553	-1.3682	-1.0075
H	-11.2725	-3.6603	-1.9795
H	-10.6496	-4.3835	-0.5055
H	-9.0827	-4.2108	-2.5267
H	-8.3897	-3.6901	-1.0134
H	-8.0859	-2.2419	-3.2284
H	-9.7202	-1.6906	-2.8969
95
Nidppf_5c_8OTf_C_opt
C	-2.5345	-2.3519	0.7980
C	-3.7833	-1.6893	0.6129
C	-4.8234	-2.6835	0.5708
C	-4.1908	-3.9640	0.7337
C	-2.7871	-3.7538	0.8714
H	-1.5630	-1.8771	0.8348
H	-3.9393	-0.6244	0.4909
H	-4.6888	-4.9228	0.6962
H	-2.0388	-4.5298	0.9650
C	-2.1744	-3.3996	-2.4639
C	-3.2471	-4.3372	-2.4603
C	-2.7266	-2.0927	-2.6010
H	-1.1235	-3.6300	-2.3491
C	-4.4682	-3.6142	-2.5842
H	-3.1607	-5.4090	-2.3407
C	-4.1569	-2.2120	-2.6705
H	-2.1624	-1.1725	-2.6310
H	-5.4595	-4.0446	-2.5908
Fe	-3.4765	-2.9988	-0.9164
P	-6.5673	-2.2667	0.2420
P	-5.4194	-0.8810	-2.7438
C	-7.2803	-3.8484	-0.3742
C	-7.3692	-4.9619	0.4681
C	-7.7468	-3.9451	-1.6851
C	-7.8817	-6.1630	-0.0089
H	-7.0566	-4.8825	1.5064
C	-8.2623	-5.1470	-2.1600
H	-7.7344	-3.0728	-2.3299
C	-8.3243	-6.2588	-1.3264
H	-7.9478	-7.0218	0.6530
H	-8.6307	-5.2035	-3.1803
H	-8.7340	-7.1950	-1.6952
C	-7.2930	-2.2010	1.9274
C	-8.6870	-2.2425	2.0471
C	-6.5086	-1.9956	3.0638
C	-9.2828	-2.0769	3.2907
H	-9.3011	-2.3837	1.1615
C	-7.1124	-1.8279	4.3080
H	-5.4255	-1.9649	2.9786
C	-8.4983	-1.8648	4.4234
H	-10.3656	-2.1022	3.3721
H	-6.4956	-1.6694	5.1883
H	-8.9680	-1.7295	5.3935
C	-6.4690	-1.4255	-4.1481
C	-7.7955	-0.9903	-4.1860
C	-5.9827	-2.2484	-5.1699
C	-8.6332	-1.3805	-5.2260
H	-8.1946	-0.3586	-3.3992
C	-6.8231	-2.6359	-6.2075
H	-4.9511	-2.5885	-5.1517
C	-8.1491	-2.2062	-6.2353
H	-9.6648	-1.0420	-5.2268
H	-6.4418	-3.2777	-6.9968
H	-8.8035	-2.5191	-7.0442
C	-4.4376	0.4959	-3.4775
C	-4.7345	1.0251	-4.7358
C	-3.3970	1.0618	-2.7339
C	-3.9959	2.0915	-5.2413
H	-5.5454	0.6066	-5.3239
C	-2.6487	2.1135	-3.2489
H	-3.1788	0.6869	-1.7372
C	-2.9481	2.6340	-4.5050
H	-4.2416	2.4959	-6.2190
H	-1.8385	2.5366	-2.6613
H	-2.3704	3.4623	-4.9045
Ni	-6.6585	-0.3960	-0.9271
C	-7.1253	1.5439	-1.0380
C	-7.4484	0.8768	0.1374
C	-6.1328	2.6897	-1.2081
H	-7.9117	1.5531	-1.7997
C	-7.6053	1.1609	1.5831
O	-9.5430	0.5461	0.0063
H	-6.6676	3.6428	-1.0687
C	-4.8867	2.6602	-0.3103
H	-5.8211	2.6733	-2.2591
H	-7.8470	0.2341	2.1066
C	-6.3804	1.8215	2.2451
H	-8.4597	1.8374	1.7075
S	-10.0663	-0.2568	-1.1635
H	-4.0213	2.9908	-0.8947
H	-4.6835	1.6160	-0.0355
C	-4.9582	3.5328	0.9436
C	-6.1776	3.2897	1.8299
H	-6.5608	1.7556	3.3240
H	-5.4766	1.2272	2.0576
C	-11.8310	-0.6185	-0.5777
O	-10.2187	0.5146	-2.4120
O	-9.4411	-1.5933	-1.2920
H	-4.9448	4.5895	0.6427
H	-4.0447	3.3694	1.5329
H	-7.0797	3.6399	1.3110
H	-6.0866	3.9196	2.7231
F	-11.8097	-1.3544	0.5483
F	-12.4896	-1.3062	-1.5216
F	-12.4961	0.5172	-0.3310
95
Nidppf_5c_8OTf_D_opt
C	-1.2940	-0.5047	0.0866
C	-2.5676	0.1260	-0.0309
C	-3.5215	-0.6478	0.7176
C	-2.8140	-1.7566	1.2935
C	-1.4480	-1.6690	0.8959
H	-0.3826	-0.1794	-0.3973
H	-2.7811	1.0179	-0.6041
H	-3.2567	-2.5398	1.8936
H	-0.6728	-2.3846	1.1363
C	-1.8278	-2.8400	-2.2960
C	-2.7232	-3.6670	-1.5547
C	-2.5601	-1.7223	-2.7938
H	-0.7655	-3.0050	-2.4195
C	-4.0127	-3.0588	-1.5874
H	-2.4626	-4.5728	-1.0235
C	-3.9217	-1.8456	-2.3542
H	-2.1556	-0.8906	-3.3542
H	-4.9093	-3.4270	-1.1085
Fe	-2.6751	-1.7711	-0.7546
P	-5.3090	-0.2767	0.8474
P	-5.3147	-0.7050	-2.6335
C	-5.7861	-1.4855	2.1564
C	-5.8919	-1.1428	3.5053
C	-6.0603	-2.7993	1.7658
C	-6.2611	-2.1022	4.4451
H	-5.6962	-0.1234	3.8245
C	-6.4090	-3.7604	2.7068
H	-6.0242	-3.0568	0.7107
C	-6.5129	-3.4124	4.0513
H	-6.3507	-1.8213	5.4906
H	-6.6178	-4.7779	2.3882
H	-6.7986	-4.1583	4.7875
C	-5.2720	1.3240	1.7566
C	-6.3989	2.1491	1.7141
C	-4.1612	1.7198	2.5107
C	-6.4180	3.3476	2.4199
H	-7.2508	1.8688	1.1050
C	-4.1837	2.9201	3.2126
H	-3.2783	1.0881	2.5507
C	-5.3120	3.7355	3.1693
H	-7.2973	3.9829	2.3692
H	-3.3163	3.2193	3.7942
H	-5.3252	4.6754	3.7141
C	-6.0543	-1.4246	-4.1622
C	-6.9570	-0.6469	-4.8960
C	-5.8138	-2.7419	-4.5590
C	-7.6067	-1.1786	-6.0023
H	-7.1640	0.3723	-4.5903
C	-6.4728	-3.2741	-5.6655
H	-5.1083	-3.3576	-4.0090
C	-7.3713	-2.4968	-6.3880
H	-8.3061	-0.5616	-6.5592
H	-6.2769	-4.3004	-5.9636
H	-7.8853	-2.9139	-7.2493
C	-4.4667	0.7868	-3.3064
C	-3.9202	0.7929	-4.5943
C	-4.3620	1.9320	-2.5147
C	-3.2652	1.9221	-5.0729
H	-4.0179	-0.0850	-5.2277
C	-3.7045	3.0604	-2.9955
H	-4.8245	1.9531	-1.5330
C	-3.1547	3.0573	-4.2732
H	-2.8472	1.9181	-6.0756
H	-3.6408	3.9492	-2.3744
H	-2.6513	3.9424	-4.6522
Ni	-6.6467	-0.4032	-0.9145
C	-8.3111	3.1319	-3.4762
S	-8.5444	2.0100	-1.9682
F	-8.0755	4.3827	-3.0627
F	-9.4096	3.1273	-4.2417
F	-7.2680	2.7250	-4.2183
O	-8.9204	0.6866	-2.6181
O	-9.6151	2.6326	-1.1806
O	-7.1947	1.9534	-1.3428
C	-8.3245	-0.8867	-1.4917
C	-8.5192	-0.5916	-0.1452
C	-8.9129	-1.9674	-2.3071
C	-9.0195	-1.6382	0.8346
H	-8.7571	0.4279	0.1580
C	-10.4049	-1.8133	-2.6490
H	-8.3384	-2.1461	-3.2196
H	-8.7676	-2.8589	-1.6736
C	-10.5485	-1.6938	0.9620
H	-8.6376	-2.6301	0.5619
H	-8.5910	-1.4140	1.8196
H	-10.4908	-1.1044	-3.4792
H	-10.7567	-2.7850	-3.0233
C	-11.3050	-1.3472	-1.5055
H	-10.9291	-0.6880	1.1892
H	-10.7836	-2.3186	1.8351
C	-11.3028	-2.2492	-0.2523
H	-12.3248	-1.2863	-1.9047
H	-11.0328	-0.3220	-1.2264
H	-12.3394	-2.4233	0.0620
H	-10.9020	-3.2427	-0.5046
84
Nidppf_SN_2PyOTf_A1_ircr_opt
C	-1.5736	0.6670	0.4009
C	-2.9793	0.8707	0.2916
C	-3.6414	-0.1628	1.0415
C	-2.6225	-1.0023	1.6103
C	-1.3544	-0.4860	1.2121
H	-0.8083	1.2584	-0.0838
H	-3.4810	1.6425	-0.2772
H	-2.7937	-1.8985	2.1904
H	-0.3934	-0.9253	1.4458
C	-1.3765	-1.7501	-1.9688
C	-1.9106	-2.7998	-1.1647
C	-2.4646	-0.9862	-2.4815
H	-0.3272	-1.5440	-2.1332
C	-3.3320	-2.6830	-1.1656
H	-1.3397	-3.5325	-0.6099
C	-3.6858	-1.5575	-1.9898
H	-2.3916	-0.1082	-3.1088
H	-4.0237	-3.3183	-0.6288
Fe	-2.5001	-0.9779	-0.4255
P	-5.4403	-0.3611	1.0819
P	-5.3696	-0.9202	-2.3015
C	-5.7005	-2.1037	1.5951
C	-5.3526	-2.5081	2.8886
C	-6.2570	-3.0280	0.7104
C	-5.5218	-3.8328	3.2743
H	-4.9676	-1.7815	3.6001
C	-6.4295	-4.3519	1.1027
H	-6.5932	-2.7092	-0.2703
C	-6.0556	-4.7576	2.3796
H	-5.2510	-4.1399	4.2804
H	-6.8760	-5.0589	0.4095
H	-6.1987	-5.7897	2.6871
C	-5.9822	0.5660	2.5646
C	-7.3518	0.5707	2.8538
C	-5.0945	1.2790	3.3706
C	-7.8204	1.2786	3.9528
H	-8.0528	0.0494	2.2053
C	-5.5745	1.9913	4.4683
H	-4.0319	1.2822	3.1421
C	-6.9342	1.9893	4.7616
H	-8.8851	1.2834	4.1668
H	-4.8817	2.5476	5.0934
H	-7.3059	2.5456	5.6176
C	-6.2545	-2.3540	-3.0189
C	-7.6431	-2.2402	-3.1480
C	-5.6101	-3.5211	-3.4413
C	-8.3765	-3.2879	-3.6930
H	-8.1619	-1.3478	-2.8084
C	-6.3529	-4.5667	-3.9815
H	-4.5316	-3.6145	-3.3527
C	-7.7352	-4.4524	-4.1057
H	-9.4548	-3.1907	-3.7760
H	-5.8484	-5.4722	-4.3067
H	-8.3124	-5.2738	-4.5213
C	-5.0624	0.1695	-3.7554
C	-5.1140	-0.3177	-5.0630
C	-4.7385	1.5116	-3.5359
C	-4.8425	0.5280	-6.1343
H	-5.3766	-1.3558	-5.2448
C	-4.4561	2.3511	-4.6081
H	-4.7232	1.8995	-2.5206
C	-4.5099	1.8607	-5.9101
H	-4.8944	0.1428	-7.1485
H	-4.2063	3.3924	-4.4260
H	-4.3004	2.5183	-6.7489
Ni	-6.3992	0.2576	-0.7299
C	-8.4530	3.7680	-1.6412
C	-8.1871	3.9723	-0.2865
C	-8.0020	2.6060	-2.2591
C	-7.4826	3.0267	0.4603
H	-8.5500	4.8742	0.1993
C	-7.0851	1.8971	-0.2366
H	-8.1843	2.3671	-3.3025
H	-7.2916	3.1511	1.5202
H	-9.0236	4.4925	-2.2118
O	-8.2746	-1.0108	-0.2633
S	-9.6555	-0.4368	-0.4537
O	-9.9937	-0.1617	-1.8670
O	-10.0180	0.5940	0.5384
C	-10.7236	-1.9310	0.0004
F	-10.4551	-2.9717	-0.8129
F	-10.4850	-2.3190	1.2662
F	-12.0285	-1.6370	-0.1120
N	-7.3292	1.7324	-1.5101
84
Nidppf_5c_2PyOTf_A1_ircr_opt
C	-2.0687	1.6067	-1.3137
C	-3.3732	1.6118	-0.7453
C	-4.1641	0.6382	-1.4525
C	-3.3224	0.0389	-2.4549
C	-2.0342	0.6404	-2.3612
H	-1.2347	2.2041	-0.9704
H	-3.7140	2.2070	0.0920
H	-3.5978	-0.7653	-3.1222
H	-1.1693	0.3712	-2.9531
C	-0.9645	-1.0549	0.4246
C	-1.5756	-2.0410	-0.4073
C	-1.9451	-0.5749	1.3414
H	0.0547	-0.7005	0.3482
C	-2.9425	-2.1703	-0.0160
H	-1.1004	-2.5690	-1.2234
C	-3.1744	-1.2684	1.0830
H	-1.8085	0.1991	2.0844
H	-3.6814	-2.8191	-0.4683
Fe	-2.5658	-0.2590	-0.5877
P	-5.8897	0.2283	-1.0611
P	-4.7522	-0.9845	1.9433
C	-6.1777	-1.3556	-1.9379
C	-6.1106	-1.4354	-3.3341
C	-6.4635	-2.5048	-1.2004
C	-6.2963	-2.6558	-3.9725
H	-5.9294	-0.5385	-3.9210
C	-6.6456	-3.7271	-1.8416
H	-6.5509	-2.4381	-0.1196
C	-6.5563	-3.8047	-3.2272
H	-6.2438	-2.7099	-5.0562
H	-6.8643	-4.6138	-1.2534
H	-6.7018	-4.7563	-3.7307
C	-6.8615	1.4487	-2.0233
C	-8.0682	1.0857	-2.6300
C	-6.4594	2.7860	-2.0294
C	-8.8519	2.0518	-3.2526
H	-8.3990	0.0505	-2.6163
C	-7.2571	3.7490	-2.6373
H	-5.5398	3.0937	-1.5414
C	-8.4500	3.3852	-3.2535
H	-9.7831	1.7610	-3.7311
H	-6.9433	4.7878	-2.6117
H	-9.0701	4.1400	-3.7286
C	-5.3437	-2.6995	2.2891
C	-6.6984	-2.8764	2.5899
C	-4.4959	-3.8108	2.2954
C	-7.1945	-4.1391	2.8941
H	-7.3669	-2.0191	2.5771
C	-4.9973	-5.0743	2.5938
H	-3.4428	-3.6954	2.0576
C	-6.3456	-5.2424	2.8934
H	-8.2487	-4.2610	3.1258
H	-4.3287	-5.9305	2.5923
H	-6.7339	-6.2302	3.1247
C	-4.2056	-0.4349	3.6126
C	-3.2637	-1.1746	4.3370
C	-4.7618	0.7145	4.1737
C	-2.8820	-0.7621	5.6066
H	-2.8256	-2.0725	3.9096
C	-4.3728	1.1253	5.4470
H	-5.4713	1.3046	3.6042
C	-3.4367	0.3897	6.1637
H	-2.1503	-1.3402	6.1639
H	-4.7995	2.0318	5.8660
H	-3.1330	0.7126	7.1556
Ni	-6.3717	0.2379	1.0319
C	-8.1070	0.8514	1.0023
C	-9.3154	1.4150	0.6249
O	-7.4087	3.8188	1.2737
C	-8.6649	0.7544	3.2629
C	-10.2181	1.6496	1.6603
H	-9.5223	1.7016	-0.3994
S	-5.9429	3.7307	1.4064
H	-8.3400	0.4898	4.2658
C	-9.9011	1.3230	2.9801
H	-11.1746	2.1164	1.4407
O	-5.4109	2.3267	1.5467
O	-5.1246	4.5723	0.5109
C	-5.6075	4.4270	3.1350
H	-10.5967	1.5270	3.7868
F	-5.9861	5.7105	3.2175
F	-6.2963	3.7283	4.0689
F	-4.3017	4.3492	3.4492
N	-7.8298	0.5409	2.2426
86
Nidppf_SN_5OTf_ircr_opt
C	-1.5378	-1.5038	0.0331
C	-2.5479	-0.4975	-0.0066
C	-3.6978	-1.0018	0.6997
C	-3.3814	-2.3245	1.1592
C	-2.0539	-2.6289	0.7425
H	-0.5649	-1.4376	-0.4354
H	-2.4728	0.4656	-0.4936
H	-4.0556	-2.9807	1.6927
H	-1.5428	-3.5685	0.9042
C	-2.7545	-3.3434	-2.5219
C	-3.8626	-3.9209	-1.8352
C	-3.1089	-2.0174	-2.9062
H	-1.7907	-3.8083	-2.6832
C	-4.9137	-2.9653	-1.7879
H	-3.8933	-4.9048	-1.3869
C	-4.4556	-1.7762	-2.4542
H	-2.4618	-1.3081	-3.4020
H	-5.8895	-3.1067	-1.3391
Fe	-3.2389	-2.1935	-0.8862
P	-5.3190	-0.1962	0.8577
P	-5.4418	-0.2631	-2.5928
C	-6.1109	-1.1728	2.1942
C	-5.9166	-0.8795	3.5471
C	-6.9027	-2.2626	1.8231
C	-6.5126	-1.6772	4.5177
H	-5.3093	-0.0286	3.8425
C	-7.4917	-3.0590	2.8006
H	-7.0774	-2.5088	0.7779
C	-7.2981	-2.7670	4.1470
H	-6.3654	-1.4440	5.5685
H	-8.1067	-3.8990	2.4918
H	-7.7641	-3.3834	4.9107
C	-4.9486	1.4136	1.6570
C	-5.9477	2.3929	1.6333
C	-3.7310	1.6897	2.2829
C	-5.7350	3.6270	2.2358
H	-6.8945	2.1866	1.1357
C	-3.5189	2.9301	2.8785
H	-2.9493	0.9357	2.3047
C	-4.5179	3.8986	2.8566
H	-6.5177	4.3796	2.2154
H	-2.5693	3.1381	3.3632
H	-4.3488	4.8654	3.3220
C	-6.1066	-0.2835	-4.2956
C	-6.5054	0.9269	-4.8718
C	-6.2164	-1.4689	-5.0211
C	-7.0132	0.9491	-6.1639
H	-6.4124	1.8542	-4.3109
C	-6.7287	-1.4400	-6.3145
H	-5.9312	-2.4124	-4.5702
C	-7.1280	-0.2370	-6.8862
H	-7.3215	1.8917	-6.6067
H	-6.8245	-2.3679	-6.8701
H	-7.5307	-0.2214	-7.8949
C	-4.2285	1.1156	-2.7221
C	-3.3540	1.1852	-3.8130
C	-4.1885	2.1174	-1.7526
C	-2.4192	2.2102	-3.8938
H	-3.4238	0.4528	-4.6126
C	-3.2565	3.1482	-1.8385
H	-4.8955	2.0936	-0.9291
C	-2.3623	3.1887	-2.9027
H	-1.7413	2.2540	-4.7414
H	-3.2388	3.9194	-1.0737
H	-1.6335	3.9911	-2.9728
Ni	-6.6983	-0.0344	-0.8995
C	-8.2693	0.0954	-1.7786
C	-8.8967	-0.1452	-0.6154
C	-9.1971	0.3508	-2.9161
O	-7.8155	-2.7248	-3.0063
C	-10.3922	0.0414	-0.7639
H	-8.4643	-0.5737	0.3007
C	-10.5246	0.6757	-2.1731
H	-9.2701	-0.5729	-3.5055
H	-8.8798	1.1543	-3.5858
S	-8.6954	-3.4196	-2.0281
H	-10.8502	-0.9550	-0.7253
H	-10.8337	0.6579	0.0273
H	-11.3986	0.3001	-2.7120
H	-10.6249	1.7629	-2.0790
O	-10.0940	-2.9466	-1.9811
O	-8.0495	-3.6620	-0.7059
C	-8.8211	-5.1637	-2.7493
F	-7.5969	-5.7225	-2.8527
F	-9.5763	-5.9582	-1.9714
F	-9.3680	-5.1370	-3.9781
89
Nidppf_SN_6OTf_chair_ircr_opt
C	-1.7967	0.7056	0.3888
C	-3.2074	0.8400	0.2450
C	-3.8394	-0.2036	1.0095
C	-2.7933	-0.9785	1.6223
C	-1.5421	-0.4132	1.2364
H	-1.0493	1.3181	-0.0973
H	-3.7294	1.5678	-0.3623
H	-2.9315	-1.8691	2.2192
H	-0.5672	-0.8016	1.5003
C	-1.4532	-1.7908	-1.9019
C	-1.9675	-2.8281	-1.0696
C	-2.5554	-1.0820	-2.4607
H	-0.4083	-1.5562	-2.0552
C	-3.3919	-2.7574	-1.0979
H	-1.3837	-3.5205	-0.4776
C	-3.7669	-1.6749	-1.9701
H	-2.4986	-0.2245	-3.1172
H	-4.0730	-3.3894	-0.5436
Fe	-2.6326	-1.0037	-0.4069
P	-5.6308	-0.4767	1.0106
P	-5.4623	-1.1010	-2.3348
C	-5.8503	-2.2473	1.4586
C	-5.4470	-2.7021	2.7197
C	-6.4500	-3.1370	0.5662
C	-5.5931	-4.0422	3.0578
H	-5.0424	-2.0028	3.4473
C	-6.6021	-4.4766	0.9128
H	-6.8367	-2.7808	-0.3824
C	-6.1641	-4.9331	2.1511
H	-5.2774	-4.3877	4.0381
H	-7.0836	-5.1542	0.2140
H	-6.2891	-5.9776	2.4224
C	-6.2258	0.3482	2.5340
C	-7.6039	0.3203	2.7740
C	-5.3761	1.0024	3.4253
C	-8.1221	0.9411	3.9024
H	-8.2661	-0.1759	2.0676
C	-5.9037	1.6298	4.5525
H	-4.3057	1.0307	3.2371
C	-7.2733	1.5995	4.7920
H	-9.1929	0.9165	4.0824
H	-5.2405	2.1440	5.2424
H	-7.6823	2.0907	5.6704
C	-6.2472	-2.5523	-3.1341
C	-7.5955	-2.4204	-3.4826
C	-5.5891	-3.7623	-3.3712
C	-8.2812	-3.4892	-4.0452
H	-8.1211	-1.4848	-3.3104
C	-6.2813	-4.8292	-3.9378
H	-4.5392	-3.8753	-3.1198
C	-7.6268	-4.6975	-4.2687
H	-9.3341	-3.3757	-4.2837
H	-5.7643	-5.7676	-4.1184
H	-8.1663	-5.5376	-4.6969
C	-5.1398	0.0360	-3.7496
C	-5.0466	-0.4377	-5.0607
C	-4.9388	1.3954	-3.4957
C	-4.7547	0.4394	-6.1001
H	-5.2109	-1.4912	-5.2684
C	-4.6373	2.2681	-4.5363
H	-5.0372	1.7680	-2.4791
C	-4.5464	1.7914	-5.8408
H	-4.6925	0.0641	-7.1175
H	-4.4826	3.3231	-4.3283
H	-4.3206	2.4733	-6.6556
Ni	-6.5850	0.0937	-0.8007
C	-7.0427	1.7940	-0.2932
C	-7.7691	1.9525	-1.4059
C	-6.5422	2.8911	0.5772
O	-8.4556	-0.9963	-0.4856
C	-7.9351	3.3009	-2.0793
H	-8.2928	1.1133	-1.8879
C	-6.4371	4.1902	-0.2509
H	-7.2397	3.0328	1.4154
H	-5.5725	2.6473	1.0260
S	-9.8267	-1.1133	-1.1090
C	-7.7010	4.4309	-1.0746
H	-7.2311	3.3771	-2.9229
H	-8.9403	3.3637	-2.5122
H	-6.2423	5.0330	0.4231
H	-5.5729	4.1120	-0.9268
O	-10.3495	-2.4849	-1.1551
O	-9.9784	-0.2812	-2.3263
C	-10.8955	-0.2332	0.1817
H	-8.5637	4.4928	-0.3978
H	-7.6355	5.3913	-1.6003
F	-12.1849	-0.2340	-0.1827
F	-10.4988	1.0454	0.3358
F	-10.7918	-0.8433	1.3791
92
Nidppf_SN_7OTf_chair_ircr_opt
C	-1.5845	-0.2617	0.4457
C	-2.9352	0.1714	0.3032
C	-3.7922	-0.8676	0.8065
C	-2.9486	-1.9403	1.2593
C	-1.5926	-1.5624	1.0313
H	-0.7095	0.2851	0.1201
H	-3.2629	1.1055	-0.1335
H	-3.2943	-2.8792	1.6701
H	-0.7245	-2.1767	1.2302
C	-1.5765	-2.2619	-2.3328
C	-2.4225	-3.2897	-1.8203
C	-2.3936	-1.1566	-2.7116
H	-0.4963	-2.2947	-2.3841
C	-3.7681	-2.8222	-1.8719
H	-2.0986	-4.2405	-1.4187
C	-3.7604	-1.4931	-2.4244
H	-2.0487	-0.2057	-3.0941
H	-4.6459	-3.3528	-1.5282
Fe	-2.6651	-1.5600	-0.7275
P	-5.6149	-0.7939	0.8608
P	-5.2407	-0.4579	-2.5664
C	-5.9738	-2.2975	1.8600
C	-5.8913	-2.3237	3.2528
C	-6.3173	-3.4627	1.1703
C	-6.1403	-3.5054	3.9444
H	-5.6524	-1.4188	3.8035
C	-6.5529	-4.6454	1.8627
H	-6.4406	-3.4246	0.0908
C	-6.4647	-4.6685	3.2518
H	-6.0865	-3.5144	5.0292
H	-6.8238	-5.5449	1.3174
H	-6.6613	-5.5884	3.7950
C	-5.8371	0.6617	1.9654
C	-6.9017	1.5371	1.7354
C	-4.9199	0.9449	2.9859
C	-7.0637	2.6654	2.5330
H	-7.6011	1.3535	0.9246
C	-5.0904	2.0709	3.7833
H	-4.0604	0.2983	3.1435
C	-6.1642	2.9305	3.5605
H	-7.8946	3.3356	2.3337
H	-4.3758	2.2836	4.5734
H	-6.2892	3.8139	4.1805
C	-5.9999	-1.0493	-4.1369
C	-7.1674	-0.4236	-4.5930
C	-5.4574	-2.1104	-4.8667
C	-7.7770	-0.8580	-5.7630
H	-7.6030	0.3961	-4.0304
C	-6.0747	-2.5391	-6.0392
H	-4.5509	-2.6021	-4.5258
C	-7.2342	-1.9164	-6.4885
H	-8.6840	-0.3660	-6.1016
H	-5.6445	-3.3635	-6.6009
H	-7.7156	-2.2552	-7.4015
C	-4.5898	1.1950	-3.0161
C	-3.9710	1.4112	-4.2511
C	-4.7381	2.2566	-2.1217
C	-3.4804	2.6711	-4.5731
H	-3.8899	0.5958	-4.9662
C	-4.2481	3.5169	-2.4491
H	-5.2757	2.1052	-1.1895
C	-3.6154	3.7238	-3.6705
H	-3.0045	2.8354	-5.5356
H	-4.3831	4.3416	-1.7558
H	-3.2429	4.7110	-3.9292
Ni	-6.7456	-0.5380	-0.9003
C	-8.5236	3.4524	-2.4866
S	-8.9692	1.7673	-1.7482
F	-9.6135	4.2281	-2.5708
F	-7.6142	4.0807	-1.7179
F	-8.0055	3.3078	-3.7184
O	-7.5897	1.1294	-1.7873
O	-9.9197	1.1714	-2.7008
O	-9.4465	2.0781	-0.3883
C	-8.3231	-1.1492	-0.0165
C	-8.8403	-1.6378	-1.1376
C	-8.9181	-1.2393	1.3552
C	-10.1306	-2.4209	-1.2928
H	-8.3300	-1.4381	-2.0977
C	-10.3565	-0.7027	1.4418
C	-11.3561	-1.6795	-0.7446
C	-11.4159	-1.5898	0.7824
H	-12.4043	-1.2025	1.0630
H	-11.3534	-2.6051	1.2059
H	-11.3828	-0.6730	-1.1810
H	-12.2539	-2.2068	-1.0955
H	-10.6060	-0.6043	2.5070
H	-10.3891	0.3026	1.0071
H	-10.2806	-2.6345	-2.3561
H	-10.0354	-3.3920	-0.7811
H	-8.3005	-0.7033	2.0830
H	-8.9044	-2.2941	1.6763
92
Nidppf_5c_7OTf_chair_ircr_opt
C	0.0674	-2.5550	-0.4517
C	-1.2468	-2.2293	-0.0087
C	-2.0682	-3.4039	-0.1372
C	-1.2378	-4.4516	-0.6674
C	0.0730	-3.9231	-0.8559
H	0.9026	-1.8703	-0.5137
H	-1.5958	-1.2642	0.3346
H	-1.5662	-5.4473	-0.9307
H	0.9126	-4.4573	-1.2809
C	-0.5815	-2.2456	-3.7660
C	-1.2678	-3.4886	-3.9027
C	-1.4988	-1.2868	-3.2475
H	0.4635	-2.0675	-3.9823
C	-2.6108	-3.3088	-3.4571
H	-0.8362	-4.4217	-4.2399
C	-2.7637	-1.9365	-3.0525
H	-1.2833	-0.2541	-3.0098
H	-3.3768	-4.0716	-3.4127
Fe	-1.3175	-2.8685	-1.9467
P	-3.8493	-3.4002	0.1989
P	-4.2554	-1.1628	-2.3386
C	-4.5142	-4.7990	-0.7941
C	-4.1266	-6.1071	-0.4812
C	-5.4135	-4.5815	-1.8374
C	-4.5926	-7.1744	-1.2398
H	-3.4781	-6.2937	0.3712
C	-5.8841	-5.6534	-2.5898
H	-5.7804	-3.5823	-2.0390
C	-5.4668	-6.9482	-2.3009
H	-4.2867	-8.1864	-0.9904
H	-6.5937	-5.4692	-3.3913
H	-5.8400	-7.7847	-2.8849
C	-4.0198	-4.0678	1.8912
C	-5.3181	-4.1940	2.3999
C	-2.9209	-4.4024	2.6823
C	-5.5057	-4.6547	3.6960
H	-6.1736	-3.8987	1.7961
C	-3.1195	-4.8657	3.9819
H	-1.9126	-4.2941	2.2910
C	-4.4088	-4.9909	4.4886
H	-6.5145	-4.7375	4.0894
H	-2.2629	-5.1233	4.5983
H	-4.5606	-5.3451	5.5043
C	-5.5448	-1.4309	-3.6130
C	-6.8746	-1.2118	-3.2356
C	-5.2506	-1.8308	-4.9203
C	-7.8957	-1.3844	-4.1633
H	-7.1242	-0.9285	-2.2159
C	-6.2792	-2.0072	-5.8406
H	-4.2209	-2.0033	-5.2205
C	-7.6010	-1.7842	-5.4637
H	-8.9237	-1.2187	-3.8561
H	-6.0459	-2.3193	-6.8547
H	-8.4024	-1.9276	-6.1832
C	-3.8374	0.6252	-2.5221
C	-4.0847	1.3189	-3.7090
C	-3.2283	1.2896	-1.4534
C	-3.7240	2.6576	-3.8229
H	-4.5686	0.8154	-4.5409
C	-2.8620	2.6262	-1.5739
H	-3.0568	0.7585	-0.5199
C	-3.1104	3.3126	-2.7588
H	-3.9284	3.1918	-4.7463
H	-2.3914	3.1336	-0.7367
H	-2.8340	4.3591	-2.8503
Ni	-4.7220	-1.4951	-0.1929
C	-4.8472	-0.8181	1.5442
C	-5.5001	0.1432	0.9204
C	-4.4259	-0.9427	2.9593
O	-8.1886	-2.0828	1.9071
C	-5.9340	1.5082	1.4049
H	-5.8707	-0.0473	-0.1350
C	-5.5319	-0.5468	3.9489
H	-3.5453	-0.2936	3.1031
H	-4.0866	-1.9591	3.1769
S	-8.1191	-1.8968	0.4437
C	-6.7284	1.4086	2.7119
H	-6.5488	1.9849	0.6358
H	-5.0456	2.1406	1.5544
C	-5.9227	0.9361	3.9288
H	-5.1798	-0.8018	4.9574
H	-6.4170	-1.1633	3.7477
O	-6.9445	-2.5657	-0.2131
O	-8.3829	-0.5323	-0.0734
C	-9.5616	-2.9217	-0.2281
H	-7.5834	0.7400	2.5519
H	-7.1333	2.4064	2.9278
H	-5.0169	1.5553	4.0309
H	-6.5267	1.1335	4.8238
F	-9.4399	-4.2118	0.1292
F	-10.7337	-2.4624	0.2374
F	-9.5936	-2.8638	-1.5761
95
Nidppf_5c_8OTf_A_ircf_opt
C	-1.2078	-0.8860	-0.0085
C	-2.4113	-0.1334	-0.1485
C	-3.4322	-0.7794	0.6337
C	-2.8395	-1.9360	1.2431
C	-1.4741	-2.0000	0.8413
H	-0.2699	-0.6706	-0.5028
H	-2.5418	0.7540	-0.7534
H	-3.3568	-2.6467	1.8731
H	-0.7732	-2.7799	1.1078
C	-1.9577	-3.1806	-2.3421
C	-2.8744	-3.9464	-1.5617
C	-2.6436	-2.0353	-2.8431
H	-0.9084	-3.4010	-2.4879
C	-4.1330	-3.2785	-1.5756
H	-2.6439	-4.8520	-1.0168
C	-4.0005	-2.0870	-2.3708
H	-2.2105	-1.2344	-3.4264
H	-5.0329	-3.5818	-1.0568
Fe	-2.7096	-2.0356	-0.8061
P	-5.1815	-0.2767	0.7676
P	-5.3327	-0.8764	-2.5889
C	-5.7263	-1.2967	2.2051
C	-5.5590	-0.8640	3.5227
C	-6.2939	-2.5510	1.9624
C	-5.9525	-1.6783	4.5801
H	-5.1316	0.1144	3.7235
C	-6.6770	-3.3662	3.0221
H	-6.4539	-2.8759	0.9371
C	-6.5081	-2.9305	4.3332
H	-5.8274	-1.3296	5.6012
H	-7.1202	-4.3375	2.8218
H	-6.8169	-3.5619	5.1614
C	-5.0865	1.4194	1.4599
C	-6.2538	2.1916	1.4479
C	-3.9108	1.9535	1.9977
C	-6.2424	3.4792	1.9718
H	-7.1686	1.8047	1.0088
C	-3.9062	3.2446	2.5163
H	-3.0006	1.3612	2.0154
C	-5.0701	4.0086	2.5035
H	-7.1530	4.0698	1.9453
H	-2.9895	3.6533	2.9321
H	-5.0617	5.0187	2.9034
C	-6.1200	-1.3570	-4.1700
C	-7.1873	-0.5692	-4.6155
C	-5.7164	-2.4695	-4.9094
C	-7.8377	-0.8953	-5.7981
H	-7.5285	0.2807	-4.0278
C	-6.3786	-2.7924	-6.0926
H	-4.8919	-3.0869	-4.5624
C	-7.4368	-2.0070	-6.5377
H	-8.6695	-0.2829	-6.1340
H	-6.0648	-3.6611	-6.6644
H	-7.9530	-2.2626	-7.4587
C	-4.4585	0.6677	-3.0846
C	-3.8271	0.7394	-4.3315
C	-4.4253	1.7756	-2.2368
C	-3.1415	1.8900	-4.7042
H	-3.8886	-0.0986	-5.0215
C	-3.7438	2.9280	-2.6159
H	-4.9624	1.7564	-1.2951
C	-3.0954	2.9854	-3.8450
H	-2.6565	1.9365	-5.6750
H	-3.7405	3.7871	-1.9513
H	-2.5715	3.8889	-4.1437
Ni	-6.6131	-0.6918	-0.8842
C	-8.3534	3.7081	-2.0566
S	-8.7127	1.9007	-1.6263
F	-7.6950	4.3128	-1.0481
F	-9.4927	4.3800	-2.2783
F	-7.5902	3.7868	-3.1604
O	-7.3106	1.3758	-1.4481
O	-9.4089	1.3733	-2.8169
O	-9.4788	1.9562	-0.3625
C	-8.0756	-1.6781	-1.4053
C	-8.6130	-1.2720	-0.2507
C	-8.5174	-2.7639	-2.3119
C	-9.6295	-2.0487	0.5479
H	-8.3930	-0.2663	0.1529
C	-9.8708	-2.5025	-3.0035
C	-11.0482	-1.5193	0.2756
C	-11.1273	-2.5615	-2.1182
C	-11.3812	-1.3378	-1.2100
H	-12.4410	-1.0619	-1.2691
H	-10.8279	-0.4770	-1.6019
H	-11.9790	-2.6619	-2.8022
H	-11.1204	-3.4885	-1.5245
H	-9.8280	-1.5245	-3.4982
H	-9.9690	-3.2525	-3.7997
H	-11.7623	-2.2133	0.7413
H	-11.1685	-0.5490	0.7732
H	-9.4018	-1.9733	1.6184
H	-9.5662	-3.1097	0.2756
H	-7.7567	-2.9673	-3.0718
H	-8.5971	-3.6824	-1.7039
85
NiOTfPhdppf_opt
C	-1.2419	0.3892	-0.0307
C	-2.6092	0.7127	-0.2714
C	-3.4217	-0.0892	0.6060
C	-2.5298	-0.8980	1.3936
C	-1.1939	-0.6018	0.9936
H	-0.3943	0.7922	-0.5684
H	-2.9835	1.4079	-1.0121
H	-2.8227	-1.6433	2.1195
H	-0.3017	-1.0860	1.3682
C	-1.2841	-2.4970	-1.8874
C	-2.0593	-3.2742	-0.9769
C	-2.1666	-1.6376	-2.6037
H	-0.2077	-2.5256	-1.9925
C	-3.4261	-2.8933	-1.1168
H	-1.6762	-3.9969	-0.2688
C	-3.5022	-1.8712	-2.1282
H	-1.8880	-0.9027	-3.3465
H	-4.2585	-3.2831	-0.5462
Fe	-2.3247	-1.2691	-0.5974
P	-5.2380	0.0149	0.6706
P	-4.9943	-0.9436	-2.6060
C	-5.7974	-1.6090	1.3212
C	-5.4743	-2.0274	2.6164
C	-6.5628	-2.4431	0.5032
C	-5.8799	-3.2785	3.0664
H	-4.9265	-1.3638	3.2801
C	-6.9700	-3.6941	0.9569
H	-6.8408	-2.1114	-0.4951
C	-6.6221	-4.1158	2.2360
H	-5.6246	-3.5975	4.0729
H	-7.5635	-4.3326	0.3090
H	-6.9408	-5.0908	2.5934
C	-5.4550	1.1309	2.1153
C	-6.6040	1.0458	2.9077
C	-4.5112	2.1250	2.3798
C	-6.8060	1.9482	3.9425
H	-7.3565	0.2924	2.6972
C	-4.7205	3.0297	3.4168
H	-3.6108	2.2001	1.7774
C	-5.8678	2.9456	4.1971
H	-7.7090	1.8802	4.5418
H	-3.9826	3.8024	3.6117
H	-6.0334	3.6563	5.0017
C	-6.0533	-2.2924	-3.2863
C	-7.4334	-2.0938	-3.4138
C	-5.5022	-3.5217	-3.6668
C	-8.2399	-3.1069	-3.9220
H	-7.8742	-1.1419	-3.1351
C	-6.3156	-4.5302	-4.1738
H	-4.4352	-3.6958	-3.5637
C	-7.6860	-4.3257	-4.3019
H	-9.3079	-2.9365	-4.0224
H	-5.8744	-5.4781	-4.4686
H	-8.3202	-5.1141	-4.6975
C	-4.3834	-0.0193	-4.0651
C	-4.1392	-0.6463	-5.2889
C	-4.1267	1.3447	-3.9217
C	-3.6284	0.0870	-6.3535
H	-4.3607	-1.7028	-5.4150
C	-3.6111	2.0738	-4.9877
H	-4.3809	1.8522	-2.9953
C	-3.3589	1.4456	-6.2023
H	-3.4503	-0.4011	-7.3073
H	-3.4405	3.1399	-4.8736
H	-2.9712	2.0181	-7.0402
Ni	-6.1663	0.4447	-1.2071
C	-9.3923	2.9135	1.1372
C	-9.5866	1.5698	0.8357
C	-8.1998	3.5357	0.7783
C	-8.5871	0.8468	0.1847
H	-10.5221	1.0806	1.0962
C	-7.1972	2.8144	0.1362
C	-7.3891	1.4676	-0.1680
H	-6.2728	3.3164	-0.1374
H	-8.0472	4.5897	0.9951
H	-8.7613	-0.2006	-0.0560
H	-10.1728	3.4783	1.6393
O	-7.1276	0.9146	-2.8317
S	-7.6341	2.3132	-3.2415
O	-6.5748	3.3315	-3.1695
O	-8.9738	2.6325	-2.7471
C	-7.8899	1.9597	-5.0854
F	-6.7412	1.6304	-5.6943
F	-8.3870	3.0541	-5.6789
F	-8.7617	0.9501	-5.2514
84
NiOTf2Pydppf_opt
C	-1.1923	0.4244	-0.0600
C	-2.5625	0.7428	-0.2899
C	-3.3649	-0.0522	0.6029
C	-2.4632	-0.8534	1.3878
C	-1.1319	-0.5571	0.9727
H	-0.3508	0.8248	-0.6092
H	-2.9466	1.4293	-1.0335
H	-2.7456	-1.5957	2.1206
H	-0.2351	-1.0360	1.3429
C	-1.2380	-2.4896	-1.8750
C	-2.0136	-3.2533	-0.9532
C	-2.1204	-1.6404	-2.6035
H	-0.1616	-2.5203	-1.9797
C	-3.3802	-2.8742	-1.0986
H	-1.6307	-3.9659	-0.2348
C	-3.4556	-1.8676	-2.1248
H	-1.8421	-0.9160	-3.3567
H	-4.2139	-3.2542	-0.5229
Fe	-2.2755	-1.2429	-0.6009
P	-5.1810	0.0318	0.6596
P	-4.9478	-0.9445	-2.6093
C	-5.7381	-1.5887	1.3153
C	-5.3722	-2.0258	2.5930
C	-6.5549	-2.3956	0.5208
C	-5.7777	-3.2763	3.0442
H	-4.7928	-1.3768	3.2442
C	-6.9610	-3.6464	0.9762
H	-6.8845	-2.0374	-0.4510
C	-6.5643	-4.0919	2.2327
H	-5.4886	-3.6114	4.0362
H	-7.5952	-4.2648	0.3479
H	-6.8820	-5.0673	2.5900
C	-5.4391	1.1550	2.0910
C	-6.5871	1.0348	2.8806
C	-4.5427	2.1972	2.3361
C	-6.8330	1.9488	3.8967
H	-7.2995	0.2386	2.6860
C	-4.7955	3.1118	3.3538
H	-3.6450	2.2987	1.7328
C	-5.9412	2.9919	4.1333
H	-7.7319	1.8510	4.4983
H	-4.0932	3.9201	3.5363
H	-6.1392	3.7089	4.9249
C	-6.0216	-2.2910	-3.2624
C	-7.4039	-2.0863	-3.3484
C	-5.4854	-3.5232	-3.6538
C	-8.2282	-3.0973	-3.8314
H	-7.8343	-1.1350	-3.0508
C	-6.3168	-4.5294	-4.1351
H	-4.4164	-3.7010	-3.5771
C	-7.6894	-4.3186	-4.2250
H	-9.2984	-2.9247	-3.8979
H	-5.8888	-5.4806	-4.4385
H	-8.3379	-5.1056	-4.5996
C	-4.3380	-0.0399	-4.0823
C	-4.1153	-0.6789	-5.3037
C	-4.0578	1.3209	-3.9513
C	-3.6020	0.0385	-6.3782
H	-4.3556	-1.7323	-5.4205
C	-3.5385	2.0336	-5.0265
H	-4.2964	1.8385	-3.0263
C	-3.3074	1.3929	-6.2390
H	-3.4408	-0.4593	-7.3301
H	-3.3484	3.0973	-4.9214
H	-2.9169	1.9528	-7.0840
Ni	-6.1131	0.4569	-1.2182
C	-9.5224	2.6100	0.9940
C	-9.4892	1.2628	0.6680
C	-8.4076	3.3928	0.6993
H	-10.3387	0.6135	0.8771
C	-7.3073	2.8041	0.0972
C	-7.3737	1.4390	-0.2007
H	-6.4281	3.3868	-0.1590
H	-8.4020	4.4551	0.9290
H	-10.4038	3.0391	1.4609
O	-7.0350	0.9691	-2.8639
S	-7.5479	2.3655	-3.2569
O	-6.4965	3.3922	-3.1717
O	-8.8865	2.6741	-2.7468
C	-7.8129	2.0404	-5.1040
F	-6.6673	1.7148	-5.7201
F	-8.3065	3.1461	-5.6798
F	-8.6896	1.0383	-5.2800
N	-8.4236	0.6873	0.0875
84
NiOTf3Pydppf_opt
C	-1.1946	0.4503	-0.0405
C	-2.5627	0.7653	-0.2872
C	-3.3736	-0.0393	0.5896
C	-2.4798	-0.8412	1.3822
C	-1.1444	-0.5377	0.9864
H	-0.3474	0.8574	-0.5757
H	-2.9380	1.4568	-1.0306
H	-2.7703	-1.5872	2.1084
H	-0.2509	-1.0155	1.3657
C	-1.2139	-2.4413	-1.8906
C	-1.9836	-3.2207	-0.9774
C	-2.1026	-1.5928	-2.6118
H	-0.1372	-2.4616	-1.9945
C	-3.3533	-2.8522	-1.1204
H	-1.5953	-3.9370	-0.2656
C	-3.4368	-1.8356	-2.1368
H	-1.8293	-0.8594	-3.3582
H	-4.1834	-3.2460	-0.5490
Fe	-2.2665	-1.2160	-0.6069
P	-5.1903	0.0439	0.6404
P	-4.9339	-0.9215	-2.6241
C	-5.7448	-1.5843	1.2812
C	-5.4185	-2.0083	2.5739
C	-6.5134	-2.4135	0.4615
C	-5.8227	-3.2617	3.0186
H	-4.8710	-1.3474	3.2404
C	-6.9195	-3.6666	0.9103
H	-6.7968	-2.0770	-0.5334
C	-6.5671	-4.0948	2.1858
H	-5.5659	-3.5851	4.0232
H	-7.5168	-4.3005	0.2616
H	-6.8856	-5.0712	2.5397
C	-5.4406	1.1590	2.0789
C	-6.5912	1.0511	2.8666
C	-4.5273	2.1837	2.3341
C	-6.8244	1.9614	3.8884
H	-7.3196	0.2710	2.6678
C	-4.7670	3.0946	3.3590
H	-3.6266	2.2765	1.7344
C	-5.9158	2.9880	4.1345
H	-7.7281	1.8745	4.4841
H	-4.0520	3.8899	3.5481
H	-6.1056	3.7037	4.9292
C	-5.9879	-2.2786	-3.2925
C	-7.3696	-2.0879	-3.4161
C	-5.4320	-3.5085	-3.6640
C	-8.1733	-3.1101	-3.9101
H	-7.8145	-1.1361	-3.1440
C	-6.2425	-4.5258	-4.1576
H	-4.3636	-3.6761	-3.5642
C	-7.6146	-4.3296	-4.2806
H	-9.2427	-2.9467	-4.0058
H	-5.7979	-5.4741	-4.4456
H	-8.2467	-5.1253	-4.6647
C	-4.3241	-0.0034	-4.0872
C	-4.0885	-0.6355	-5.3099
C	-4.0558	1.3587	-3.9478
C	-3.5743	0.0910	-6.3776
H	-4.3190	-1.6904	-5.4326
C	-3.5363	2.0808	-5.0166
H	-4.3033	1.8704	-3.0218
C	-3.2924	1.4474	-6.2303
H	-3.4029	-0.4009	-7.3307
H	-3.3556	3.1455	-4.9056
H	-2.9015	2.0144	-7.0704
Ni	-6.1164	0.4771	-1.2434
C	-9.3116	2.8595	1.1093
C	-8.1725	3.5588	0.7241
C	-7.1627	2.8722	0.0619
C	-7.3357	1.5182	-0.2175
H	-6.2600	3.3955	-0.2430
H	-8.0775	4.6193	0.9409
H	-10.1145	3.3641	1.6469
O	-7.0618	0.9313	-2.8769
S	-7.5676	2.3316	-3.2856
O	-6.5090	3.3498	-3.1990
O	-8.9088	2.6476	-2.7932
C	-7.8130	1.9853	-5.1324
F	-6.6599	1.6612	-5.7348
F	-8.3084	3.0819	-5.7226
F	-8.6815	0.9755	-5.3055
C	-8.5256	0.9160	0.1952
H	-8.7165	-0.1397	-0.0069
N	-9.4960	1.5616	0.8561
86
NiOTfcpentdppf_opt
C	-1.9725	4.1057	0.9812
C	-1.5987	3.1560	-0.0145
C	-1.9922	1.8493	0.4461
C	-2.6090	2.0183	1.7334
C	-2.5878	3.4042	2.0593
H	-1.7796	5.1695	0.9396
H	-1.0897	3.3758	-0.9430
H	-2.9847	1.2171	2.3549
H	-2.9445	3.8411	2.9825
C	0.7061	3.5273	3.0285
C	0.3092	2.2395	3.4937
C	1.2424	3.3849	1.7154
H	0.5797	4.4619	3.5589
C	0.5989	1.2912	2.4720
H	-0.1692	2.0224	4.4391
C	1.1737	1.9934	1.3537
H	1.5861	4.1952	1.0898
H	0.3953	0.2286	2.5017
Fe	-0.6746	2.7004	1.7380
P	-1.6344	0.2417	-0.3400
P	1.6329	1.1458	-0.1888
C	-2.6923	-0.8616	0.6722
C	-4.0738	-0.9272	0.4756
C	-2.1003	-1.6163	1.6842
C	-4.8525	-1.7374	1.2934
H	-4.5383	-0.3559	-0.3236
C	-2.8828	-2.4246	2.5014
H	-1.0211	-1.6196	1.8037
C	-4.2585	-2.4839	2.3087
H	-5.9248	-1.7948	1.1300
H	-2.4066	-3.0327	3.2641
H	-4.8681	-3.1275	2.9366
C	-2.5190	0.3541	-1.9501
C	-3.3808	1.4096	-2.2605
C	-2.2941	-0.6521	-2.8980
C	-4.0078	1.4595	-3.5027
H	-3.5656	2.1941	-1.5329
C	-2.9288	-0.5985	-4.1336
H	-1.6294	-1.4789	-2.6636
C	-3.7828	0.4579	-4.4413
H	-4.6770	2.2837	-3.7333
H	-2.7519	-1.3879	-4.8584
H	-4.2738	0.4980	-5.4096
C	3.4684	1.1444	-0.0851
C	4.2492	1.2771	-1.2351
C	4.0934	0.9586	1.1508
C	5.6374	1.2169	-1.1494
H	3.7771	1.4321	-2.2010
C	5.4787	0.9033	1.2328
H	3.4945	0.8498	2.0505
C	6.2541	1.0285	0.0824
H	6.2354	1.3161	-2.0506
H	5.9544	0.7568	2.1981
H	7.3373	0.9797	0.1475
C	1.3437	2.3366	-1.5600
C	1.9496	3.5982	-1.5819
C	0.5091	1.9638	-2.6151
C	1.6695	4.4896	-2.6104
H	2.6634	3.8729	-0.8110
C	0.2324	2.8561	-3.6475
H	0.0691	0.9706	-2.6280
C	0.8001	4.1253	-3.6380
H	2.1393	5.4689	-2.6169
H	-0.4293	2.5518	-4.4532
H	0.5828	4.8263	-4.4389
Ni	0.4943	-0.6376	-0.4545
C	2.1572	-1.5246	-0.3874
C	2.6682	-2.1166	0.6942
C	2.9339	-1.8671	-1.6379
O	-0.4010	-2.3035	-0.9134
C	3.8552	-2.9857	0.3455
H	2.2517	-2.0784	1.6974
C	4.2252	-2.5108	-1.0780
H	3.1423	-0.9948	-2.2714
H	2.3510	-2.5756	-2.2405
S	-0.1093	-3.7496	-0.4695
H	4.6867	-2.8753	1.0536
H	3.5532	-4.0432	0.3526
H	5.0074	-1.7449	-1.0113
H	4.5962	-3.3220	-1.7120
O	-0.1318	-3.9263	0.9891
O	0.9396	-4.4157	-1.2491
C	-1.7244	-4.5192	-1.0918
F	-1.8506	-4.3430	-2.4201
F	-1.7229	-5.8344	-0.8356
F	-2.7902	-3.9680	-0.4916
89
NiOTfchexdppf_opt
C	1.9037	-2.8308	-3.1248
C	1.5509	-1.6217	-2.4570
C	2.1338	-1.6469	-1.1407
C	2.8550	-2.8853	-1.0182
C	2.7059	-3.6081	-2.2382
H	1.5787	-3.1244	-4.1139
H	0.9253	-0.8293	-2.8478
H	3.3672	-3.2369	-0.1340
H	3.0937	-4.5989	-2.4353
C	-0.4780	-4.7462	-1.5769
C	0.1568	-4.8000	-0.3005
C	-1.1300	-3.4846	-1.6976
H	-0.4439	-5.5145	-2.3378
C	-0.0885	-3.5664	0.3717
H	0.7570	-5.6163	0.0792
C	-0.8903	-2.7415	-0.4931
H	-1.6787	-3.1214	-2.5560
H	0.2797	-3.2863	1.3501
Fe	0.8758	-3.2043	-1.3791
P	1.9611	-0.2753	0.0474
P	-1.3754	-1.0147	-0.1768
C	2.1788	-1.0339	1.7063
C	3.3734	-1.6633	2.0750
C	1.1236	-0.9814	2.6185
C	3.4868	-2.2690	3.3207
H	4.2228	-1.6573	1.3973
C	1.2407	-1.5857	3.8671
H	0.2053	-0.4645	2.3527
C	2.4182	-2.2384	4.2153
H	4.4161	-2.7579	3.5991
H	0.4094	-1.5382	4.5645
H	2.5124	-2.7102	5.1893
C	3.5817	0.5691	-0.2013
C	4.1856	1.2595	0.8548
C	4.2060	0.5523	-1.4496
C	5.3998	1.9068	0.6664
H	3.7024	1.2906	1.8265
C	5.4151	1.2181	-1.6399
H	3.7570	0.0111	-2.2775
C	6.0156	1.8924	-0.5835
H	5.8619	2.4330	1.4966
H	5.8881	1.2016	-2.6174
H	6.9605	2.4072	-0.7313
C	-2.3120	-1.1724	1.3979
C	-2.4885	-0.0326	2.1893
C	-2.8393	-2.3953	1.8275
C	-3.1929	-0.1159	3.3857
H	-2.0904	0.9283	1.8781
C	-3.5390	-2.4724	3.0277
H	-2.7006	-3.2903	1.2276
C	-3.7174	-1.3336	3.8085
H	-3.3282	0.7809	3.9832
H	-3.9461	-3.4261	3.3515
H	-4.2652	-1.3965	4.7446
C	-2.6604	-0.7634	-1.4654
C	-3.9621	-1.2450	-1.3187
C	-2.3042	-0.0843	-2.6325
C	-4.8925	-1.0570	-2.3352
H	-4.2567	-1.7496	-0.4028
C	-3.2337	0.0935	-3.6506
H	-1.3081	0.3401	-2.7257
C	-4.5291	-0.3926	-3.5031
H	-5.9077	-1.4219	-2.2090
H	-2.9524	0.6358	-4.5484
H	-5.2608	-0.2385	-4.2910
Ni	0.0977	0.7417	-0.1291
O	-1.4362	4.3356	-0.6246
S	-1.9482	3.1843	0.1268
O	-1.9573	3.2403	1.5977
O	-1.4963	1.8246	-0.4249
C	-3.7711	3.0450	-0.3653
F	-4.4230	4.1626	-0.0130
F	-4.3495	2.0020	0.2552
F	-3.8991	2.8746	-1.6900
C	1.1536	2.3140	0.0424
C	1.5517	2.9728	-1.2467
C	1.3543	2.8541	1.2442
C	2.5214	4.1403	-1.0074
H	0.6424	3.3309	-1.7493
H	2.0150	2.2387	-1.9222
C	1.9587	4.2234	1.4409
H	1.0497	2.3239	2.1481
C	2.0147	5.0182	0.1358
H	2.6299	4.7252	-1.9293
H	3.5130	3.7386	-0.7562
H	1.3761	4.7684	2.1953
H	2.9740	4.1084	1.8592
H	1.0055	5.3721	-0.1086
H	2.6546	5.9006	0.2598
92
NiOTfcheptboatdppf_opt
C	0.0823	0.3386	0.3668
C	1.3559	0.4080	-0.0232
C	2.3909	1.4208	0.3922
C	-0.6715	1.3532	1.2044
C	2.1559	2.0398	1.7800
C	-0.1859	2.7969	1.0283
C	1.0878	3.1360	1.8093
H	2.4675	2.2091	-0.3705
H	1.8828	1.2376	2.4737
H	-0.6386	1.0632	2.2697
H	-0.9815	3.4869	1.3377
H	3.3764	0.9305	0.3872
H	-1.7281	1.2949	0.9141
H	3.1035	2.4548	2.1486
H	-0.0242	2.9648	-0.0416
H	0.8354	3.3397	2.8597
H	1.5066	4.0669	1.4043
H	-0.5223	-0.5016	0.0154
Ni	1.9281	-0.8240	-1.3697
P	2.3882	-2.0810	0.2881
C	4.0017	-2.9166	0.1302
C	1.1472	-3.4293	0.4411
C	2.5216	-1.4849	2.0268
C	5.1266	-2.3317	-0.5531
C	4.4337	-4.1869	0.6501
Fe	4.5947	-4.1093	-1.3770
C	1.1815	-4.3425	1.5010
C	0.1500	-3.5477	-0.5291
C	1.3856	-1.3997	2.8385
C	3.7590	-1.0946	2.5420
C	6.2234	-3.2376	-0.4630
H	5.1156	-1.3853	-1.0789
C	5.7964	-4.3787	0.2779
H	3.8183	-4.9019	1.1766
C	3.3768	-3.7798	-2.9608
C	0.2603	-5.3817	1.5582
H	1.9126	-4.2251	2.2959
C	-0.7742	-4.5869	-0.4682
H	0.0962	-2.8238	-1.3385
C	1.4918	-0.9471	4.1472
H	0.4157	-1.6850	2.4432
C	3.8584	-0.6230	3.8490
H	4.6523	-1.1646	1.9280
H	7.1945	-3.1003	-0.9193
H	6.3869	-5.2625	0.4805
C	4.7185	-4.0147	-3.4179
C	2.9583	-4.9514	-2.2360
P	2.4414	-2.2246	-3.1289
C	-0.7137	-5.5107	0.5697
H	0.2958	-6.0881	2.3826
H	-1.5401	-4.6667	-1.2342
C	2.7284	-0.5527	4.6547
H	0.6034	-0.8920	4.7697
H	4.8255	-0.3155	4.2356
C	5.1196	-5.3071	-2.9716
H	5.3236	-3.3073	-3.9683
C	4.0343	-5.8865	-2.2499
H	2.0037	-5.0832	-1.7444
C	0.9482	-2.7960	-4.0492
C	3.4646	-1.3446	-4.3698
H	-1.4336	-6.3226	0.6193
H	2.8076	-0.1895	5.6752
H	6.0929	-5.7539	-3.1247
H	4.0380	-6.8504	-1.7585
C	-0.2026	-1.9986	-4.0529
C	0.9319	-4.0196	-4.7281
C	3.4947	-1.7355	-5.7104
C	4.2534	-0.2765	-3.9425
C	-1.3413	-2.4177	-4.7327
H	-0.2028	-1.0437	-3.5370
C	-0.2117	-4.4337	-5.4042
H	1.8121	-4.6559	-4.7269
C	4.3171	-1.0673	-6.6096
H	2.8662	-2.5520	-6.0554
C	5.0762	0.3892	-4.8450
H	4.1880	0.0736	-2.9160
C	-1.3507	-3.6346	-5.4079
H	-2.2241	-1.7848	-4.7330
H	-0.2095	-5.3847	-5.9292
C	5.1108	-0.0070	-6.1771
H	4.3292	-1.3672	-7.6536
H	5.6622	1.2383	-4.5076
H	-2.2427	-3.9593	-5.9362
H	5.7417	0.5226	-6.8854
O	0.3763	2.6575	-2.4010
S	1.4518	1.8903	-3.0387
O	1.3563	0.3772	-2.8163
O	2.8296	2.3977	-2.9418
C	1.0249	1.9237	-4.8832
F	1.9291	1.2505	-5.6088
F	0.9938	3.1933	-5.3110
F	-0.1836	1.3720	-5.0936
92
NiOTfcheptchairdppf_opt
C	-0.5599	0.2684	0.0649
C	0.6476	0.4722	-0.4518
C	1.6438	1.5491	-0.0888
C	-1.2771	1.0374	1.1433
C	1.1120	2.9751	0.0667
C	-1.2335	2.5681	1.0442
C	0.1515	3.1842	1.2377
H	2.4263	1.5522	-0.8570
H	-1.9084	2.9628	1.8166
H	1.0025	-0.2404	-1.1975
H	2.1460	1.2472	0.8476
H	-1.6360	2.8707	0.0709
H	0.6048	2.7918	2.1628
H	0.0252	4.2640	1.3926
H	0.6165	3.2735	-0.8644
H	1.9767	3.6390	0.2027
H	-0.8811	0.7241	2.1256
H	-2.3372	0.7386	1.1570
Ni	-1.8069	-1.0057	-0.6094
P	-0.7529	-2.4242	0.5903
C	-0.7457	-4.1199	-0.0791
C	-1.5046	-2.5931	2.2624
C	1.0375	-2.2394	0.9832
C	-0.7094	-4.4224	-1.4857
C	-0.7283	-5.3728	0.6276
Fe	-2.3493	-5.2220	-0.5931
C	-0.8680	-3.3066	3.2842
C	-2.7467	-2.0057	2.5139
C	1.4528	-1.4225	2.0395
C	1.9985	-2.8667	0.1893
C	-0.6820	-5.8395	-1.6360
H	-0.7337	-3.6921	-2.2838
C	-0.6933	-6.4238	-0.3353
H	-0.7928	-5.4978	1.6993
C	-3.9264	-3.9750	-0.8267
C	-1.4799	-3.4502	4.5243
H	0.1172	-3.7325	3.1150
C	-3.3569	-2.1490	3.7563
H	-3.2416	-1.4349	1.7317
C	2.8045	-1.2466	2.3018
H	0.7170	-0.9212	2.6617
C	3.3545	-2.6750	0.4452
H	1.6947	-3.5081	-0.6325
H	-0.6974	-6.3748	-2.5758
H	-0.7225	-7.4826	-0.1143
C	-3.9917	-5.0290	-1.8016
C	-3.9551	-4.5924	0.4742
P	-3.6843	-2.2039	-1.1860
C	-2.7267	-2.8756	4.7612
H	-0.9777	-4.0058	5.3111
H	-4.3232	-1.6866	3.9356
C	3.7608	-1.8684	1.5009
H	3.1129	-0.6133	3.1287
H	4.0924	-3.1641	-0.1839
C	-4.0484	-6.2724	-1.1092
H	-3.9562	-4.8920	-2.8736
C	-4.0336	-6.0044	0.2913
H	-3.8998	-4.0765	1.4232
C	-5.1981	-1.4583	-0.4389
C	-3.9907	-2.1958	-2.9920
H	-3.1999	-2.9853	5.7329
H	4.8182	-1.7223	1.7014
H	-4.0640	-7.2513	-1.5697
H	-4.0366	-6.7429	1.0821
C	-5.2617	-0.0701	-0.2630
C	-6.2815	-2.2468	-0.0353
C	-5.2770	-2.3041	-3.5254
C	-2.8882	-2.1454	-3.8449
C	-6.3907	0.5112	0.3039
H	-4.4369	0.5565	-0.5875
C	-7.4066	-1.6580	0.5344
H	-6.2491	-3.3243	-0.1655
C	-5.4518	-2.3771	-4.9024
H	-6.1407	-2.3229	-2.8659
C	-3.0667	-2.2264	-5.2218
H	-1.8937	-1.9874	-3.4386
C	-7.4634	-0.2789	0.7073
H	-6.4289	1.5895	0.4281
H	-8.2412	-2.2822	0.8411
C	-4.3469	-2.3464	-5.7509
H	-6.4539	-2.4507	-5.3149
H	-2.2040	-2.1617	-5.8777
H	-8.3420	0.1793	1.1525
H	-4.4882	-2.3951	-6.8269
O	-2.5759	0.4186	-1.7490
S	-1.8366	1.2356	-2.8201
O	-0.9969	0.4036	-3.6951
O	-1.3044	2.5159	-2.3389
C	-3.3352	1.7588	-3.8578
F	-3.9693	0.7074	-4.3956
F	-2.9272	2.5612	-4.8514
F	-4.2117	2.4351	-3.0944
95
NiOTfcoctAdppf_opt
C	0.4639	0.5508	-0.5039
C	0.5633	-0.9783	-0.6686
C	-2.9765	-0.1201	0.2427
C	-0.0105	-1.8239	0.4436
C	-2.4038	-1.4606	-0.2392
C	-1.3164	-2.0324	0.6350
H	0.8710	0.8399	0.4699
H	0.0818	-1.2541	-1.6201
H	-3.5347	-0.2750	1.1759
H	-3.2223	-2.1910	-0.3091
H	1.1244	0.9862	-1.2672
H	1.6274	-1.2216	-0.7909
H	-3.7035	0.2248	-0.5074
H	-2.0113	-1.3363	-1.2570
H	-1.6539	-2.6498	1.4710
C	-0.9251	1.1877	-0.6739
H	-0.7559	2.2670	-0.7766
H	-1.3662	0.8668	-1.6304
C	-1.9221	0.9624	0.4801
H	-2.4538	1.8998	0.6865
H	-1.3643	0.7345	1.3916
Ni	1.1462	-2.7879	1.6388
P	1.2862	-4.2343	0.0590
C	0.4327	-5.7784	0.5021
C	3.0483	-4.6476	-0.2692
C	0.6474	-3.9520	-1.6406
C	-0.5995	-5.8242	1.5061
C	0.6164	-7.1235	0.0222
Fe	0.9937	-6.9761	2.0192
C	3.4366	-5.6466	-1.1695
C	4.0328	-3.9183	0.3997
C	1.4784	-3.4783	-2.6582
C	-0.7122	-4.1476	-1.8996
C	-1.0257	-7.1752	1.6479
H	-0.9521	-4.9751	2.0763
C	-0.2779	-7.9740	0.7345
H	1.3364	-7.4524	-0.7119
C	2.2081	-5.9208	3.2515
C	4.7820	-5.9510	-1.3376
H	2.6918	-6.1703	-1.7601
C	5.3807	-4.2234	0.2322
H	3.7410	-3.1094	1.0635
C	0.9550	-3.1993	-3.9168
H	2.5351	-3.3150	-2.4683
C	-1.2323	-3.8620	-3.1556
H	-1.3678	-4.5088	-1.1126
H	-1.7575	-7.5345	2.3587
H	-0.3418	-9.0490	0.6293
C	1.3759	-6.8071	4.0208
C	2.9857	-6.7378	2.3560
P	2.1406	-4.0955	3.3144
C	5.7558	-5.2516	-0.6249
H	5.0736	-6.7326	-2.0332
H	6.1284	-3.6566	0.7796
C	-0.4008	-3.3836	-4.1660
H	1.6090	-2.8272	-4.6999
H	-2.2917	-4.0091	-3.3441
C	1.6329	-8.1420	3.5963
H	0.6516	-6.4983	4.7618
C	2.6275	-8.1001	2.5756
H	3.7039	-6.3801	1.6315
C	3.8650	-3.6517	3.7881
C	1.1700	-3.8850	4.8562
H	6.8056	-5.4988	-0.7546
H	-0.8106	-3.1569	-5.1461
H	1.1301	-9.0280	3.9604
H	3.0164	-8.9485	2.0283
C	4.2613	-2.3133	3.6804
C	4.7918	-4.6076	4.2145
C	1.7368	-4.1373	6.1082
C	-0.1731	-3.5231	4.7662
C	5.5619	-1.9420	4.0014
H	3.5489	-1.5631	3.3509
C	6.0944	-4.2299	4.5286
H	4.5011	-5.6505	4.2981
C	0.9597	-4.0342	7.2553
H	2.7879	-4.4019	6.1875
C	-0.9487	-3.4209	5.9165
H	-0.6082	-3.2688	3.8040
C	6.4827	-2.8982	4.4222
H	5.8539	-0.8988	3.9208
H	6.8058	-4.9813	4.8595
C	-0.3846	-3.6793	7.1603
H	1.4073	-4.2203	8.2274
H	-1.9847	-3.1072	5.8359
H	7.4994	-2.6054	4.6688
H	-0.9860	-3.5858	8.0601
O	0.6320	1.0659	2.7837
S	0.4420	-0.2060	3.4914
O	1.3138	-1.3432	2.9463
O	-0.9209	-0.6289	3.8412
C	1.3311	0.0975	5.1389
F	1.3078	-0.9827	5.9318
F	0.7316	1.1092	5.7808
F	2.6164	0.4319	4.9199
95
NiOTfcoctBdppf_opt
C	-2.7235	0.8933	-0.3517
C	-1.9590	1.9885	0.4081
C	-0.0301	-0.3288	1.1406
C	-0.6443	2.4261	-0.2128
C	0.9153	0.4010	0.1669
C	0.5175	1.7721	-0.2948
H	-3.1082	1.3150	-1.2894
H	-1.7851	1.6622	1.4394
H	0.5665	-1.0782	1.6785
H	1.0896	-0.2211	-0.7235
H	-3.5982	0.6081	0.2519
H	-2.6050	2.8725	0.4819
H	-0.3660	0.3739	1.9085
H	-0.6746	3.4330	-0.6384
H	1.9018	0.4857	0.6470
C	-1.8998	-0.3441	-0.6934
H	-1.1504	-0.0795	-1.4438
H	-2.5624	-1.0656	-1.1895
C	-1.2118	-1.0585	0.4741
H	-1.9528	-1.3161	1.2454
H	-0.8323	-2.0123	0.0837
Ni	1.9002	2.7627	-1.1911
P	2.3779	3.5164	0.7510
C	1.9848	5.2878	0.9007
C	4.1781	3.3338	1.0875
C	1.6527	2.8381	2.3002
C	1.0026	5.9327	0.0662
C	2.5470	6.3031	1.7529
Fe	2.8500	6.7238	-0.2183
C	4.7702	3.8109	2.2624
C	4.9722	2.6775	0.1455
C	2.2698	1.7820	2.9749
C	0.4448	3.3472	2.7852
C	0.9742	7.3175	0.3965
H	0.4259	5.4476	-0.7096
C	1.9247	7.5450	1.4341
H	3.3399	6.1704	2.4734
C	3.7249	5.8510	-1.8302
C	6.1418	3.6927	2.4515
H	4.1563	4.2492	3.0433
C	6.3460	2.5579	0.3353
H	4.5120	2.2606	-0.7459
C	1.6848	1.2418	4.1167
H	3.2130	1.3807	2.6151
C	-0.1340	2.8081	3.9279
H	-0.0472	4.1635	2.2642
H	0.3686	8.0701	-0.0901
H	2.1702	8.5029	1.8734
C	3.1510	7.1138	-2.2062
C	4.7006	6.1139	-0.8038
P	3.1939	4.2197	-2.4534
C	6.9348	3.0801	1.4815
H	6.5940	4.0717	3.3636
H	6.9478	2.0586	-0.4187
C	0.4832	1.7524	4.5946
H	2.1716	0.4183	4.6308
H	-1.0727	3.2122	4.2956
C	3.7594	8.1327	-1.4186
H	2.3611	7.2472	-2.9326
C	4.7181	7.5184	-0.5600
H	5.3028	5.3724	-0.2970
C	4.7484	3.5577	-3.1883
C	2.1899	4.7297	-3.9020
H	8.0072	2.9946	1.6319
H	0.0268	1.3294	5.4848
H	3.5082	9.1847	-1.4438
H	5.3256	8.0208	0.1810
C	4.7939	2.2024	-3.5356
C	5.8809	4.3537	-3.3854
C	2.7900	5.2139	-5.0670
C	0.7993	4.6572	-3.8198
C	5.9528	1.6593	-4.0783
H	3.9192	1.5767	-3.3865
C	7.0400	3.8019	-3.9239
H	5.8617	5.4058	-3.1174
C	2.0015	5.6293	-6.1332
H	3.8731	5.2529	-5.1464
C	0.0131	5.0746	-4.8885
H	0.3241	4.2254	-2.9431
C	7.0791	2.4553	-4.2708
H	5.9721	0.6081	-4.3511
H	7.9136	4.4300	-4.0740
C	0.6127	5.5628	-6.0440
H	2.4728	5.9944	-7.0412
H	-1.0667	4.9835	-4.8244
H	7.9844	2.0272	-4.6921
H	-0.0007	5.8741	-6.8848
O	0.4974	-0.3910	-3.1766
S	0.5748	1.0218	-3.5713
O	1.7067	1.7804	-2.8676
O	-0.6657	1.7980	-3.6959
C	1.3142	0.9650	-5.3143
F	1.5104	2.1968	-5.8066
F	0.4796	0.3072	-6.1305
F	2.4959	0.3202	-5.3047
95
NiOTfcoctCdppf_opt
C	1.3318	-1.9676	-0.0790
C	1.8419	-0.7679	-0.3496
C	-0.0229	-2.4230	0.4288
H	-0.0698	-2.2494	1.5148
C	1.3716	0.6563	-0.3049
H	1.8294	1.1892	-1.1546
C	-0.8999	0.4336	0.9137
H	-0.1854	0.0496	1.6513
H	2.0273	-2.8053	-0.1956
C	-0.1290	0.9941	-0.2934
H	-0.1959	2.0896	-0.3048
H	1.8299	1.1037	0.5900
H	-0.5863	0.6527	-1.2304
C	-1.2607	-1.8135	-0.2551
H	-2.0191	-2.5951	-0.3932
H	-0.0478	-3.5115	0.3069
H	-0.9807	-1.4850	-1.2633
C	-1.8932	-0.6621	0.5286
H	-2.3577	-1.0613	1.4410
H	-1.4454	1.2396	1.4193
H	-2.7061	-0.2268	-0.0710
Ni	3.7471	-0.7983	-0.6010
P	3.3218	-0.9966	-2.6808
C	4.1567	-2.4377	-3.4172
C	3.8984	0.4762	-3.6198
C	1.6154	-1.2099	-3.3359
C	4.5116	-3.6034	-2.6488
C	4.5935	-2.6706	-4.7683
Fe	6.1518	-2.7158	-3.4585
C	3.7139	0.5924	-5.0024
C	4.5244	1.5147	-2.9268
C	0.8180	-0.1024	-3.6327
C	1.0880	-2.4943	-3.4991
C	5.1651	-4.5268	-3.5144
H	4.3423	-3.7259	-1.5869
C	5.2147	-3.9526	-4.8186
H	4.5196	-1.9763	-5.5926
C	7.0052	-1.4896	-2.0866
C	4.1990	1.7038	-5.6815
H	3.1654	-0.1730	-5.5439
C	5.0051	2.6298	-3.6075
H	4.6387	1.4486	-1.8476
C	-0.4872	-0.2778	-4.0833
H	1.2144	0.9025	-3.5188
C	-0.2144	-2.6651	-3.9516
H	1.6969	-3.3642	-3.2701
H	5.5886	-5.4773	-3.2192
H	5.6866	-4.3901	-5.6884
C	7.7173	-2.7371	-2.1377
C	7.0712	-0.9053	-3.4016
P	6.0540	-0.8729	-0.6573
C	4.8543	2.7194	-4.9870
H	4.0557	1.7836	-6.7553
H	5.4951	3.4252	-3.0537
C	-1.0065	-1.5578	-4.2437
H	-1.0977	0.5920	-4.3084
H	-0.6133	-3.6680	-4.0732
C	8.2046	-2.9183	-3.4637
H	7.8203	-3.4294	-1.3134
C	7.8134	-1.7879	-4.2402
H	6.6174	0.0282	-3.7053
C	6.8747	0.7391	-0.3040
C	6.6683	-1.9898	0.6612
H	5.2307	3.5869	-5.5216
H	-2.0256	-1.6932	-4.5943
H	8.7462	-3.7825	-3.8247
H	8.0054	-1.6408	-5.2947
C	6.2598	1.6227	0.5920
C	8.0799	1.1084	-0.9099
C	7.9436	-1.8410	1.2118
C	5.8449	-3.0287	1.0939
C	6.8498	2.8486	0.8784
H	5.3272	1.3436	1.0731
C	8.6619	2.3398	-0.6220
H	8.5679	0.4354	-1.6086
C	8.3899	-2.7339	2.1788
H	8.5822	-1.0205	0.8952
C	6.2950	-3.9212	2.0607
H	4.8290	-3.1116	0.7187
C	8.0491	3.2122	0.2716
H	6.3666	3.5210	1.5815
H	9.5997	2.6139	-1.0970
C	7.5677	-3.7766	2.6012
H	9.3780	-2.6088	2.6123
H	5.6332	-4.7065	2.4122
H	8.5056	4.1720	0.4967
H	7.9141	-4.4644	3.3674
O	3.9941	-0.4419	1.3153
S	3.2274	-0.9568	2.5430
O	3.1593	-2.4230	2.6207
O	2.0254	-0.1754	2.8621
C	4.4853	-0.4435	3.8631
F	5.6692	-1.0436	3.6693
F	4.0285	-0.7831	5.0763
F	4.6779	0.8883	3.8366
95
NiOTfcoctDdppf_opt
C	-1.9520	1.6321	-0.3345
C	-0.8771	2.4130	0.4542
C	0.0910	-0.6295	0.8554
C	0.5307	2.3785	-0.1103
C	1.2778	-0.0980	0.0294
C	1.3707	1.3601	-0.2816
H	-1.6430	1.5445	-1.3829
H	-0.8682	2.0723	1.4992
H	0.4134	-1.6038	1.2458
H	1.3171	-0.6460	-0.9237
H	-2.8763	2.2243	-0.3275
H	-1.1702	3.4681	0.4907
H	-0.0679	0.0026	1.7379
H	2.2040	-0.3786	0.5554
C	-2.2870	0.2500	0.2258
H	-3.1960	-0.1068	-0.2773
H	-2.5466	0.3503	1.2917
C	-1.2187	-0.8332	0.0691
H	-1.6698	-1.7807	0.3916
H	-0.9823	-0.9490	-0.9958
H	0.8877	3.3595	-0.4374
Ni	2.9980	1.8160	-1.1929
P	3.7915	2.1716	0.7620
C	4.2613	3.9179	0.9625
C	5.3020	1.1669	1.0625
C	2.8348	1.8610	2.3022
C	3.6752	4.9635	0.1629
C	5.2333	4.5386	1.8241
Fe	5.6809	4.8294	-0.1410
C	6.0508	1.2766	2.2399
C	5.7007	0.2517	0.0866
C	2.8920	0.6221	2.9446
C	1.9858	2.8524	2.8032
C	4.2875	6.1977	0.5216
H	2.9290	4.8164	-0.6067
C	5.2457	5.9361	1.5439
H	5.8835	4.0373	2.5254
C	6.0478	3.7134	-1.7985
C	7.2124	0.5311	2.4014
H	5.7111	1.9233	3.0432
C	6.8632	-0.4969	0.2496
H	5.0991	0.1275	-0.8095
C	2.1045	0.3761	4.0661
H	3.5564	-0.1542	2.5760
C	1.2049	2.6048	3.9250
H	1.9297	3.8182	2.3093
H	4.0891	7.1574	0.0636
H	5.9052	6.6635	1.9988
C	6.1354	5.1122	-2.1185
C	7.0292	3.4468	-0.7785
P	4.7919	2.5623	-2.4563
C	7.6288	-0.3462	1.4004
H	7.7911	0.6274	3.3156
H	7.1643	-1.1922	-0.5287
C	1.2585	1.3641	4.5566
H	2.1540	-0.5930	4.5541
H	0.5480	3.3823	4.3040
C	7.1486	5.6941	-1.3039
H	5.5054	5.6296	-2.8289
C	7.7035	4.6681	-0.4838
H	7.2124	2.4914	-0.3061
C	5.8082	1.2360	-3.2299
C	4.1721	3.5337	-3.8826
H	8.5396	-0.9239	1.5295
H	0.6428	1.1706	5.4302
H	7.4210	6.7409	-1.2869
H	8.4732	4.7964	0.2656
C	5.1553	0.0768	-3.6680
C	7.1954	1.3354	-3.3689
C	4.9113	3.6468	-5.0629
C	2.9535	4.2009	-3.7628
C	5.8846	-0.9609	-4.2371
H	4.0769	-0.0076	-3.5688
C	7.9198	0.2894	-3.9344
H	7.7143	2.2294	-3.0365
C	4.4333	4.4283	-6.1080
H	5.8526	3.1144	-5.1686
C	2.4791	4.9835	-4.8100
H	2.3443	4.0701	-2.8736
C	7.2677	-0.8604	-4.3676
H	5.3661	-1.8520	-4.5792
H	8.9975	0.3782	-4.0385
C	3.2188	5.0996	-5.9813
H	5.0052	4.5049	-7.0283
H	1.5142	5.4719	-4.7168
H	7.8345	-1.6753	-4.8091
H	2.8413	5.6979	-6.8057
O	2.2604	1.2061	-2.8944
S	0.8390	1.2603	-3.4731
O	0.2604	2.6109	-3.4891
O	-0.0073	0.1328	-3.0618
C	1.2799	0.8794	-5.2765
F	2.1156	1.7991	-5.7812
F	0.1637	0.8643	-6.0177
F	1.8721	-0.3254	-5.3715
106
[Ni(dppf)(cpentOTf)2]
  Ni         -0.20815942611479      0.36576579542857      0.06429343347319
  Fe          2.46752206955321      2.95818411891610     -2.03224411295750
  P           1.14709643805780      2.04298672959149      0.97425943130892
  P           0.27243562392730      0.43142241821233     -2.19916436787925
  C           2.55678689473812      2.56822095618120     -0.05383623306695
  C           0.93585510243179      1.97338574828918     -2.91566671179500
  C          -1.22509816565599      0.14092833034926     -3.24169857906644
  C          -1.70226431281667     -1.16570081411172     -3.39790174188227
  H          -1.15441570589958     -2.00015494532381     -2.96612777560249
  C          -2.86929646733089     -1.40954017380706     -4.11082652439974
  H          -3.22672987404688     -2.42907325166464     -4.22459316154154
  C          -3.57820349153126     -0.35167371037309     -4.67547886002268
  H          -4.49285477917469     -0.54174935875567     -5.22945632288953
  C          -3.10310903747054      0.94753923355552     -4.53386292049780
  H          -3.64327742166197      1.77788728399460     -4.97960422879767
  C          -1.93141411014682      1.19347319614520     -3.82293173169018
  H          -1.56702118569210      2.21061970351344     -3.72624050693834
  C           1.41183340164425     -0.77688683004161     -3.02990465976406
  C           1.33698240616596     -0.96914067637542     -4.41647515835469
  H           0.58401861447560     -0.44391390823480     -4.99729304185184
  C           2.22113758473623     -1.82788980280951     -5.05695643158169
  H           2.15256146558796     -1.96333881446979     -6.13268668388594
  C           3.18537317755523     -2.51864779309444     -4.32432133565628
  H           3.86701487459190     -3.19955003094515     -4.82626270546715
  C           3.26162805570873     -2.34120539040682     -2.94897850755212
  H           3.99126847270245     -2.88695340363027     -2.35894629618248
  C           2.38138391271539     -1.47083112349994     -2.31077981648746
  H           2.43930031146588     -1.35222543155538     -1.23764940942877
  C           0.51318970029144      3.28102949201587     -2.50694844832468
  H          -0.27242794142362      3.46929630181411     -1.79338504834861
  C           1.32374576721012      4.24751216568907     -3.16933062831670
  H           1.26382438775507      5.32058640769394     -3.04211198852404
  C           2.25395413155757      3.54911692510560     -3.99446563216864
  H           3.03187664185828      3.99764844573367     -4.59808205959575
  C           2.01988442595052      2.14959308364380     -3.84764068801032
  H           2.59082575857125      1.35739346894003     -4.31058610698645
  C           3.33473587056969      1.60936870878410     -0.78936342750864
  H           3.14944559981872      0.54766362387189     -0.81329097074234
  C           4.34907489472472      2.30201421021213     -1.50761325023950
  H           5.05720469518122      1.85118428043534     -2.18990327906587
  C           4.22082229181121      3.69188263130481     -1.21763807598432
  H           4.81964846165971      4.48913886549228     -1.63801515244756
  C           3.13292415415331      3.86240278167517     -0.31236751239977
  H           2.79285068589223      4.80362107928390      0.09401939642738
  C           0.38044223899376      3.65473900563191      1.49981702235545
  C          -0.12163105958862      3.80159584458500      2.79842905603814
  H          -0.02604896393079      2.99656565223269      3.51893082518951
  C          -0.71775209335977      4.99010010182300      3.20473154265548
  H          -1.09929709599165      5.07426489398025      4.21815689853176
  C          -0.81630186387022      6.06399263532338      2.32904399895741
  H          -1.27758093758027      6.99363885018737      2.64892836626195
  C          -0.32581749461158      5.93049867623720      1.03632329579257
  H          -0.39934264618278      6.75790297608585      0.33599400349216
  C           0.25237356090337      4.73619330846306      0.62136966151553
  H           0.62824329934616      4.66043386973141     -0.39041311984039
  C           2.04203887460213      1.62539120321654      2.54133829601962
  C           1.35791611041934      0.97242925269618      3.56854684771344
  H           0.31816184853239      0.69993589812925      3.42791445733798
  C           1.99243294393756      0.66375305881290      4.76560856780676
  H           1.44342172245852      0.14899692344234      5.54906356663225
  C           3.32851259253479      1.00472868978947      4.95276637286885
  H           3.83069144049462      0.75622009554510      5.88320024626753
  C           4.01634846975142      1.66275261829691      3.93913120734803
  H           5.05974183475449      1.93314075612415      4.07573547890646
  C           3.38002846197014      1.97302232482240      2.74084418581893
  H           3.93489682149947      2.48089984246089      1.95840296360935
  C          -2.12038693068844      1.11811082150699     -0.20978656392894
  C          -1.92989281259437      0.97965728677615      1.16989059127634
  H          -1.61068466906720      1.82198690947836      1.77609099856979
  C           0.58762361643460     -1.21065885327934      1.10937814077482
  C          -0.12045019844865     -1.73409434791776      0.01225375183201
  H           0.38708578080432     -2.01916650811780     -0.90108720338994
  O          -2.11106673415281      2.45311998584283     -0.82199551928078
  O           2.05568839644051     -1.16272343696713      1.10860546479264
  S           2.84303734212735     -2.58857954031783      1.34179218961935
  S          -3.34419133076050      3.42676714677005     -0.33420331314078
  C          -3.16598767294829      4.68538887835221     -1.75018105361453
  C           4.58443860958411     -1.83390369326562      1.19489902754694
  F          -3.33955180744622      4.08959104105789     -2.93168416236875
  F          -4.11311040982006      5.61035561536390     -1.57865832783864
  F          -1.96803566470317      5.27885524987834     -1.72717589105538
  F           4.77266132646680     -1.32015668028620     -0.02673986043228
  F           5.46208507894988     -2.82211948704021      1.39026837797326
  F           4.76565398560723     -0.88804178208414      2.10960024202040
  O           2.65328198203073     -3.48862567016446      0.20562788436645
  O           2.71558170964019     -3.08270355069296      2.70952936962314
  O          -4.64545412163644      2.79069197991294     -0.52104593352199
  O          -3.02130905698135      4.11445694492260      0.90874016875261
  C          -1.25557046823600     -2.62690286980398      0.49658421194674
  H          -1.26597366153373     -3.55584728544500     -0.08553470966927
  H          -2.24768118992682     -2.18266315865099      0.38365593534201
  C          -0.06314588619899     -1.67078652080163      2.41778916502629
  H           0.67947221197372     -1.91515204181026      3.17892926548540
  H          -0.70245347306215     -0.89049917644230      2.83291365522782
  C          -0.90301545065469     -2.88858968207940      1.98159230589150
  H          -0.28379525880524     -3.79151147816440      2.04887607112801
  H          -1.78394601445937     -3.04758046258432      2.61421387832413
  C          -2.96118545488326      0.01213360423611      1.73916646402044
  H          -2.54905923411890     -0.93190111237809      2.09995845869355
  H          -3.44868273425457      0.47958020138938      2.60371544744877
  C          -3.18897665402539      0.14935979298211     -0.70770333782134
  H          -3.82004255462254      0.59635616948404     -1.47890469291441
  H          -2.72407977721586     -0.73330516484816     -1.15066916784421
  C          -3.96295134049593     -0.21357695219980      0.57624590427032
  H          -4.81105220532856      0.46847968306146      0.69071146162873
  H          -4.36099861216947     -1.23434126006449      0.55307386665465
84
[Ni(dppf)(k-N-2PyOTf)]
  Ni         -0.24358703176427      0.70923944126366     -0.14394179857960
  Fe          2.42675310180952      3.24548456992358     -1.97689917966457
  P           1.08746846883119      2.02676382547927      0.87277623534107
  P           0.03197091051721      0.84230926773147     -2.26120100769112
  C           2.54081311902467      2.68423967727356     -0.01685650469258
  C           0.84379545225942      2.35092199923659     -2.89796271838766
  C          -1.42465726893466      0.72522784840503     -3.39139402287529
  C          -2.33932154655409     -0.30552616278837     -3.15224001502507
  H          -2.15679639942797     -1.00413654841719     -2.33860361572980
  C          -3.48892895888954     -0.42084595528393     -3.92257714134292
  H          -4.19411298694549     -1.22115291016981     -3.71800763403212
  C          -3.74955645729654      0.50423475718011     -4.93226358825533
  H          -4.65668311224799      0.42324542864341     -5.52456150650364
  C          -2.84751570057973      1.53555290177200     -5.17269281836771
  H          -3.04616344371719      2.26109243611519     -5.95696909466762
  C          -1.68732546118655      1.64578820057812     -4.40917323745933
  H          -0.98893790200742      2.45550163363216     -4.60214939140276
  C           1.11633132051011     -0.48892547386305     -2.94089753583349
  C           1.18807453290197     -0.77107258838056     -4.30796519252375
  H           0.58091658307630     -0.20220819194755     -5.00818181546822
  C           2.01876897619280     -1.78572405275361     -4.77297604781451
  H           2.06483734698080     -1.99978579351624     -5.83719973887732
  C           2.78297008197011     -2.53120324686291     -3.87825360194265
  H           3.42803990565410     -3.32528236499206     -4.24377589176401
  C           2.70727498300385     -2.26536061330999     -2.51394511729401
  H           3.29075346829569     -2.85278270377562     -1.81039949548982
  C           1.87255745227212     -1.25352981668420     -2.04947827813824
  H           1.78957258135863     -1.04704900905013     -0.98294622125357
  C           0.49298993192230      3.67140888892259     -2.44981754413098
  H          -0.27082261298191      3.90427302131654     -1.71929633589460
  C           1.35990233866968      4.60725816866891     -3.08710570569706
  H           1.36800622870567      5.67654323630665     -2.92225520481238
  C           2.25543734256025      3.87888006987041     -3.92606955939654
  H           3.06461035647231      4.29922531363455     -4.50905292731440
  C           1.93888073659257      2.49132506863535     -3.81636691790439
  H           2.46387983695036      1.67659026776756     -4.29631092980925
  C           3.40677551653525      1.87773948276290     -0.83541178801797
  H           3.32872690882409      0.80760887403154     -0.97334849887800
  C           4.35179242596897      2.73622948108003     -1.47186137028919
  H           5.11265059339820      2.42723850823332     -2.17624663079746
  C           4.07395020561154      4.07542804863888     -1.06629891432890
  H           4.58543442020613      4.96410210246255     -1.41233769079461
  C           2.96379954656349      4.04819783075573     -0.17026191232950
  H           2.48485523441149      4.90748670382951      0.27875926137103
  C           0.34612091895270      3.56720507449966      1.56767617810090
  C           0.99759363973735      4.33673013985509      2.53629855338691
  H           1.97085416176526      4.02428860128584      2.90750043306877
  C           0.40001728312360      5.49024686865693      3.03240019273553
  H           0.91116969837879      6.08192910597170      3.78686748920226
  C          -0.85429610290040      5.88375714175953      2.56932681979234
  H          -1.32089313691245      6.78304247603944      2.96165011005134
  C          -1.51388801717767      5.11604662265374      1.61444947155064
  H          -2.49843698163978      5.40964525774160      1.26176802250307
  C          -0.91647807097315      3.96000264489999      1.12010706729118
  H          -1.43306587041789      3.33676968327113      0.39346315893337
  C           1.85371452582252      1.29452786100890      2.38368069181647
  C           0.98630228121992      0.83531782012046      3.38469225381683
  H          -0.08675171663699      0.97850594162901      3.27295986361302
  C           1.48410995593445      0.21169706115578      4.52091630944431
  H           0.79770727497553     -0.12963602490712      5.29097925187840
  C           2.85666765031128      0.01723627741807      4.66895136486785
  H           3.24599397103045     -0.47679719103840      5.55460665200403
  C           3.72430863942934      0.46131111134562      3.67643210870970
  H           4.79598050834285      0.31952054056302      3.78729735843576
  C           3.22877251867063      1.09867758760377      2.54085208159732
  H           3.91637672525106      1.45463773379240      1.77888002001266
  C          -2.36478394800426     -0.17926757210101      1.55007040661527
  C          -0.55485608029246     -1.57986092268536      1.52210052618252
  C          -2.96851870449207     -0.86121710180362      2.58585320912055
  C          -1.08979165647779     -2.33517963359423      2.54356074338879
  H           0.40792133891651     -1.82409784324184      1.08455424507347
  C          -2.32035164283805     -1.98134774329391      3.10060737920616
  H          -3.91982455353782     -0.51422658929936      2.97560182867196
  H          -0.53627290716888     -3.19485297651506      2.90683617811728
  H          -2.75968509477197     -2.55062219441454      3.91179033850063
  N          -1.17670154836444     -0.48024508587400      0.99690226064463
  O          -2.95692096625449      0.98166493523649      1.02246501252811
  S          -4.42416464052814      0.76897462945755      0.27215237034844
  O          -5.50154285923395      0.97925059407457      1.22944271899750
  O          -4.38115924677547     -0.39242488690978     -0.60353558193507
  C          -4.29176398407964      2.35697422876042     -0.77145496715683
  F          -4.28827033193639      3.41972661090187      0.03670534457169
  F          -3.18991364381335      2.35172875672467     -1.50873989788477
  F          -5.36610038215222      2.39636285689486     -1.55939763304309
102
[Ni(dppf)(k-N-2PyOTf)2]
  Ni         -0.16188772424693      0.37278549073051     -0.16501433174560
  Fe          2.46830886718956      3.06971439793163     -1.90017497111950
  P           1.02719749314828      1.83671391824350      0.91683661053416
  P           0.23171098803688      0.54907887884735     -2.30185271841549
  C           2.49904093109381      2.49730720037553      0.04259205875584
  C           0.95865238621470      2.13296961402412     -2.87454875507743
  C          -1.16650950340097      0.41116451666839     -3.52101711365394
  C          -1.63802543796124     -0.85291697677807     -3.89515477459915
  H          -1.12647811641088     -1.74529740588318     -3.54870370687268
  C          -2.74571923856695     -0.98548193226309     -4.72293313285485
  H          -3.08783445381245     -1.97928626505002     -4.99801661159869
  C          -3.41555997901187      0.14425973287525     -5.18714497435284
  H          -4.28334291093227      0.04056340230360     -5.83221496639064
  C          -2.95640185099601      1.40684188775921     -4.82420675720289
  H          -3.45969990336184      2.29684361455544     -5.19282433062808
  C          -1.84035375263203      1.54091374033017     -4.00173909890679
  H          -1.48254529103128      2.53471967439732     -3.74696696758503
  C           1.41315880148481     -0.65441572491099     -3.08526662285429
  C           1.51767286254658     -0.79650506737439     -4.47439261619757
  H           0.88099202569195     -0.20315424606825     -5.12541049207321
  C           2.42273164636350     -1.69411732609922     -5.02857312199463
  H           2.49154369229500     -1.79169731023265     -6.10861014065170
  C           3.23587400557092     -2.47001031847584     -4.20431556701509
  H           3.93848227528442     -3.17532537472632     -4.63942408599720
  C           3.13774601895705     -2.34010575959477     -2.82373080064194
  H           3.76027562140767     -2.94472958988130     -2.16973055539979
  C           2.23049180432582     -1.43924081458007     -2.27111213502162
  H           2.15302484098945     -1.34464793487296     -1.19235810806945
  C           0.53362690939063      3.41982205432725     -2.39069531982250
  H          -0.24584777689440      3.58867580289702     -1.65992626072792
  C           1.35945260546111      4.42139203246591     -2.98182930226568
  H           1.30884771427666      5.48301684960479     -2.77920368867301
  C           2.30286023768915      3.76922582262907     -3.82973231658162
  H           3.09734116441299      4.24994748033446     -4.38560363408680
  C           2.05717609834302      2.36463805013591     -3.77269993791642
  H           2.63647976867439      1.59863042938831     -4.26884151008922
  C           3.38725866538180      1.68209699265984     -0.74297608903926
  H           3.29049713463679      0.61586669599063     -0.89545701261097
  C           4.37010201784943      2.52686698403512     -1.33897962504270
  H           5.14855519904856      2.20814539895468     -2.01944147119710
  C           4.10142172949272      3.86783918455606     -0.93382381169271
  H           4.64069758875048      4.74967149957464     -1.25442470040196
  C           2.95780207721351      3.85485013124360     -0.08039707328911
  H           2.47903952830419      4.72256838037538      0.35118152971186
  C           0.23951740383391      3.43076310951341      1.46813125857278
  C           0.85589719927655      4.28445467708715      2.39139534535828
  H           1.81884081614252      4.01230141290067      2.81574677366074
  C           0.24482133063958      5.47264445366134      2.77497376128849
  H           0.73749503839081      6.12482067898131      3.49105413275965
  C          -0.99687105820998      5.82550449884551      2.24875124553406
  H          -1.47551690878452      6.75163136813594      2.55482395167239
  C          -1.61980988304477      4.98295692711897      1.33503019797742
  H          -2.59144133309292      5.24191781784842      0.92281060198855
  C          -1.00285598940755      3.79494888502642      0.95035960355815
  H          -1.49402646175982      3.13836736114087      0.24003411019698
  C           1.83420529222401      1.38867360573039      2.53477753838707
  C           1.05321258652579      1.33850745687045      3.69671239071679
  H           0.00517127247908      1.62436199836225      3.65079362258308
  C           1.60848848457110      0.95774780904056      4.91180314424523
  H           0.98988563093087      0.94644569949464      5.80501114146232
  C           2.94995840967350      0.58873792824136      4.98804626044569
  H           3.38198219376428      0.28707912430588      5.93787078927028
  C           3.73185865052073      0.61958507568218      3.83805879927394
  H           4.78239348356888      0.34533786870253      3.88574993792134
  C           3.18229925518200      1.02298871010765      2.62320240736712
  H           3.81366253663703      1.06851706403247      1.74051818447753
  C          -2.54073106517337      0.60124403450254      1.59091878085367
  C          -2.93082320015069      1.28416124464888     -0.54619492048419
  C          -3.64250568843508      1.27572243558476      2.08830565052568
  C          -4.07377269717740      1.95946165662808     -0.15866722088353
  H          -2.62351900684157      1.25599670490053     -1.58654849945302
  C          -4.43043855201500      1.98214732234727      1.18860872405431
  H          -3.87358421214201      1.22843862175345      3.14558875557212
  H          -5.30613460402048      2.52265805653151      1.53230815856399
  C          -0.27725485014628     -2.61818305015384     -0.22541329055179
  C           1.27558015762630     -1.80128953438426      1.22736296220888
  C           0.29179021705354     -3.88300288934067     -0.23287294695750
  C           1.88753838986560     -3.03608766932471      1.33287751536155
  H           1.63698290119811     -0.94878941815202      1.79239941596519
  C           1.40353904666901     -4.09532538090279      0.56918956871767
  H           1.87401639757336     -5.07273750614430      0.59804777844201
  N          -2.12086521793371      0.62577045349712      0.32273059445409
  N           0.21274452100002     -1.56159598689916      0.42235424867130
  H           2.73601780560307     -3.15552501712031      1.99842019334662
  H          -0.11858422093889     -4.67901776955752     -0.84261290119572
  H          -4.67095400925219      2.46407261929430     -0.91139276940292
  O          -1.41206555966532     -2.31917949352797     -0.98844957727217
  O          -1.73279951474023     -0.13866117853342      2.47637596992082
  S          -2.60249661093267     -3.45629832614920     -1.22207544881466
  S          -2.35576700528069     -1.55679837176226      3.08251099007760
  O          -2.63177716239356     -4.44582059382379     -0.15704234961195
  O          -2.59331892760799     -3.81609254513697     -2.63246453747926
  O          -1.92841202227302     -2.69282111461206      2.28240140950534
  O          -3.74364923853870     -1.37246120461556      3.48712453376521
  C          -1.27728654724715     -1.53738872766423      4.64608543626711
  C          -4.07976156758550     -2.28191679306595     -0.96392209078157
  F          -1.44322228576475     -0.39174016734723      5.30750856467961
  F          -1.68234047379825     -2.55388742775328      5.41041905643558
  F           0.00000968815407     -1.70240528511863      4.32510094865154
  F          -4.11660167102680     -1.84426217475427      0.29079853840992
  F          -4.01188952760593     -1.25845621308581     -1.80518525677005
  F          -5.17786513493002     -2.99918350376428     -1.21799590519726
102
[Ni(dppf)(3-PyOTf)2]
  Ni          0.05503174612399      0.41117008097904     -0.12687954784729
  Fe          2.43460864057026      3.25888488834857     -1.97852174449916
  P           1.19125633877279      1.93407917917081      0.88779111013291
  P           0.33974914915800      0.62291049295028     -2.25892925389459
  C           2.57246852238629      2.70902517268935     -0.02242588340279
  C           0.96083999401755      2.21242625505113     -2.91222724048985
  C          -1.19295349088666      0.38885603224181     -3.26892936326740
  C          -1.84479958324908     -0.84818579997519     -3.16659149295811
  H          -1.37089051112057     -1.65619017245097     -2.61150258597685
  C          -3.08275829103115     -1.05015880387556     -3.76104442621856
  H          -3.57186196675672     -2.01682215690812     -3.67576587377728
  C          -3.70093048870029     -0.01346013991041     -4.46105232919403
  H          -4.67533490032653     -0.16648057758091     -4.91599822326100
  C          -3.05895853558787      1.21429296840004     -4.57539797320886
  H          -3.52781358410336      2.02538385389457     -5.12557642609081
  C          -1.81121603418584      1.41630905838159     -3.98710151427569
  H          -1.32424536530453      2.38271435207039     -4.07856305436528
  C           1.46100679536615     -0.57692568498502     -3.11582064467690
  C           1.45148882125442     -0.73540256697581     -4.50566861586735
  H           0.76278748904101     -0.14855682987698     -5.10893250554558
  C           2.31054804342874     -1.64225168688052     -5.11611310947154
  H           2.29415391366300     -1.75894676436517     -6.19629358889204
  C           3.18663892412700     -2.40447821541400     -4.34533304200242
  H           3.85488540447932     -3.11506376708224     -4.82385937375626
  C           3.19429937376457     -2.26113194389042     -2.96158820845114
  H           3.86521121995206     -2.86244025034286     -2.35429626135871
  C           2.33112229194393     -1.35452100772462     -2.35120153006972
  H           2.30907173912283     -1.25352649783203     -1.26892647697914
  C           0.47258546646656      3.48981170057506     -2.46472613942497
  H          -0.32491330840876      3.64339591433494     -1.75014713322999
  C           1.24236563643471      4.51119076399175     -3.09450488544672
  H           1.13447575729521      5.57490188073801     -2.92934636816426
  C           2.21531682577810      3.88160882757718     -3.92651534707397
  H           2.98082833059789      4.38439007430521     -4.50313732685992
  C           2.04323510815076      2.46851039984040     -3.82243178547306
  H           2.65529941111832      1.71468506624461     -4.29837259787506
  C           3.50225216054373      1.96923221260674     -0.83434131641748
  H           3.49303911655656      0.89652634084990     -0.97865053206853
  C           4.38806810210249      2.89572596157210     -1.46089203649032
  H           5.17362596667692      2.64517798724395     -2.16145900055448
  C           4.00898252682188      4.21037306946624     -1.05522757851202
  H           4.45824734907285      5.13452548723930     -1.39503410615944
  C           2.89742703638652      4.10030583891007     -0.16736500302924
  H           2.35325138449381      4.92024560956851      0.28105158717938
  C           0.32280048619348      3.43246359207152      1.54765421952098
  C           0.86376719960283      4.21824041361655      2.57147937695320
  H           1.81883864740621      3.94450007099923      3.01287007138498
  C           0.18512422274516      5.34252196086640      3.02933749260710
  H           0.61500318783561      5.94416587147510      3.82566497270519
  C          -1.04237425642145      5.69634642222784      2.47232281707409
  H          -1.57232055051616      6.57301417790427      2.83436747368469
  C          -1.58945680545740      4.92089676776075      1.45496148746418
  H          -2.54807893240770      5.18540857138965      1.01758400005244
  C          -0.90976518122891      3.79393207272930      1.00060522845482
  H          -1.34102309062454      3.18135092678495      0.21503045640013
  C           2.04922471755584      1.36815825473308      2.42667872920818
  C           1.25020890719659      0.94160304135368      3.49625877704313
  H           0.17097249569032      1.06855152964857      3.43983982480943
  C           1.81814529273025      0.37101958494304      4.62719245952953
  H           1.18153599270117      0.05290051002007      5.44832203597682
  C           3.20023641547889      0.20161302458659      4.70756224399275
  H           3.64549354080397     -0.25050203928476      5.58918094689899
  C           4.00359721575402      0.62557559011968      3.65427218331228
  H           5.08284428913031      0.51191488076353      3.71327242343317
  C           3.43479181309920      1.20935262331289      2.52305765614981
  H           4.07441120497184      1.54639841171062      1.71214265591541
  C          -2.26928206944398      0.27548191725751      1.63885593138499
  C          -2.80406639460162      1.14822458590618     -0.42401817272747
  C          -3.50637823761280      0.61393482270047      2.16082980733659
  C          -4.04781848073440      1.51515498712859      0.05329644640284
  H          -2.53375166824451      1.34413312430622     -1.45645832280942
  C          -4.43535767232895      1.27621496774800      1.36183922915502
  H          -3.73555239555533      0.36182313848207      3.19097946703728
  H          -5.40983348453897      1.58546397991279      1.72250742009790
  C          -0.65350944328152     -2.26373710236347      0.63153290583183
  C           1.45941023795048     -1.74629359664066      1.39058679124567
  C          -0.64769369504109     -3.42338836402815      1.37593713687313
  C           1.52383565522990     -2.91193710566807      2.13402621203394
  H           2.28722733821244     -1.04437653188006      1.39211535220587
  C           0.43851880247516     -3.78578304476209      2.15674368547848
  H           0.43112465354618     -4.70155081096270      2.73717461364347
  N          -1.88630986615975      0.55495505372098      0.36863294620281
  N           0.37717619687842     -1.38520064847577      0.65421310459340
  H          -1.53531702161528     -0.23866816783291      2.25283742609853
  H          -1.50824635778701     -2.00455293137021      0.01553645141649
  H           2.41869747315996     -3.12177301121851      2.71102728337473
  O          -1.76315177099370     -4.28412572047233      1.30368437820369
  S          -3.04010851550030     -3.96808214831005      2.30900175940504
  C          -4.31733167794595     -3.44742638627766      0.99806911745665
  F          -5.47398488505815     -3.22667177549362      1.62350584800066
  F          -3.92603001122208     -2.32973610395008      0.38317831233683
  F          -4.46691035406184     -4.42038197847024      0.10312307763669
  O          -2.75577542390602     -2.80425056780662      3.13730357158716
  O          -3.49288087388428     -5.24542387559755      2.82831859981895
  O          -4.95750317227372      2.11974095701013     -0.84334320277206
  S          -4.71154449800379      3.73436460911025     -1.08842623227181
  C          -6.05169134494838      3.85667329003023     -2.43213534459220
  F          -5.73041073472291      3.09033899211801     -3.47019336696940
  F          -7.22977156205506      3.48470269588320     -1.93991521940966
  F          -6.10494822625843      5.13346139339830     -2.81407202300358
  O          -3.41243330191242      3.96610294785559     -1.70815073586148
  O          -5.14942757600662      4.49534597610879      0.07407526225278