75
NiC6H4OMeC6H4Fdnppe
Ni	-0.0074	-0.0075	-0.1202	
P	1.8113	-1.2267	0.1806	
P	-1.2025	-1.7737	0.4905	
C	1.3441	-3.0075	0.5460	
C	-0.0545	-3.0823	1.1987	
H	2.1014	-3.4983	1.1693	
H	1.3362	-3.5280	-0.4183	
H	-0.4882	-4.0847	1.0991	
H	0.0243	-2.8718	2.2707	
C	-2.1727	-2.6736	-0.8173	
H	-2.6154	-3.5608	-0.3457	
H	-2.9995	-2.0063	-1.0915	
C	-1.3772	-3.0681	-2.0756	
H	-0.4574	-3.5939	-1.7865	
H	-1.9703	-3.7980	-2.6421	
C	-1.0369	-1.8830	-2.9851	
H	-0.4097	-2.1973	-3.8264	
H	-1.9492	-1.4325	-3.3929	
H	-0.5016	-1.1003	-2.4346	
C	-2.5024	-1.4958	1.7757	
H	-3.2173	-0.8209	1.2885	
H	-3.0296	-2.4314	2.0054	
C	-1.9706	-0.8288	3.0528	
H	-1.3189	0.0041	2.7690	
H	-1.3529	-1.5385	3.6198	
C	-3.1048	-0.3004	3.9365	
H	-3.6692	0.4737	3.4037	
H	-3.8024	-1.1002	4.2145	
H	-2.7142	0.1416	4.8603	
C	2.7599	-0.6515	1.6647	
H	3.5656	-1.3621	1.8933	
H	3.2259	0.2908	1.3512	
C	1.8785	-0.3953	2.8955	
H	1.4408	-1.3386	3.2481	
H	1.0366	0.2414	2.5964	
C	2.6536	0.2682	4.0377	
H	3.0583	1.2368	3.7204	
H	2.0088	0.4410	4.9069	
H	3.4959	-0.3554	4.3617	
C	2.6515	-1.7620	-2.4851	
H	1.8086	-1.1307	-2.7835	
H	2.2721	-2.7921	-2.4384	
C	3.7577	-1.6675	-3.5411	
H	3.3979	-1.9968	-4.5226	
H	4.1068	-0.6328	-3.6398	
H	4.6204	-2.2896	-3.2724	
C	3.1407	-1.3120	-1.1020	
H	3.9630	-1.9483	-0.7475	
H	3.5207	-0.2852	-1.1723	
C	1.0787	1.4732	-0.6727	
C	1.6966	2.3492	0.2305	
C	1.3692	1.6862	-2.0361	
C	2.5710	3.3697	-0.1748	
H	1.4997	2.2477	1.2972	
C	2.2356	2.6888	-2.4665	
H	0.8991	1.0557	-2.7888	
C	2.8476	3.5380	-1.5345	
H	3.0178	4.0174	0.5727	
H	2.4478	2.8419	-3.5215	
O	3.6898	4.4913	-2.0559	
C	4.2946	5.3990	-1.1565	
H	4.9003	6.0738	-1.7661	
H	3.5470	5.9860	-0.6034	
H	4.9461	4.8868	-0.4327	
C	-1.5601	1.1227	-0.1219	
C	-2.5923	1.0373	-1.0748	
C	-1.7697	2.0174	0.9451	
C	-3.7796	1.7727	-0.9655	
H	-2.4785	0.3772	-1.9312	
C	-2.9501	2.7535	1.0896	
H	-0.9866	2.1536	1.6884	
C	-3.9431	2.6142	0.1266	
H	-4.5698	1.7015	-1.7077	
H	-3.1038	3.4364	1.9204	
F	-5.0952	3.3218	0.2545	
74
NiC6H4CF3C6H4Fdnppe
Ni	0.0026	0.0069	-0.1393	
P	1.8266	-1.2080	0.1651	
P	-1.1886	-1.7527	0.5001	
C	1.3573	-2.9841	0.5429	
C	-0.0355	-3.0561	1.2071	
H	2.1202	-3.4713	1.1621	
H	1.3422	-3.5087	-0.4190	
H	-0.4692	-4.0591	1.1153	
H	0.0514	-2.8407	2.2775	
C	-2.1698	-2.6577	-0.7953	
H	-2.6236	-3.5316	-0.3097	
H	-2.9880	-1.9835	-1.0781	
C	-1.3814	-3.0830	-2.0477	
H	-0.4722	-3.6227	-1.7513	
H	-1.9882	-3.8090	-2.6044	
C	-1.0190	-1.9173	-2.9737	
H	-0.3960	-2.2545	-3.8091	
H	-1.9226	-1.4570	-3.3896	
H	-0.4706	-1.1362	-2.4339	
C	-2.4780	-1.4626	1.7926	
H	-3.1951	-0.7890	1.3071	
H	-3.0052	-2.3963	2.0294	
C	-1.9373	-0.7921	3.0640	
H	-1.2882	0.0408	2.7744	
H	-1.3150	-1.4998	3.6282	
C	-3.0661	-0.2635	3.9545	
H	-3.6373	0.5069	3.4234	
H	-3.7591	-1.0643	4.2407	
H	-2.6696	0.1829	4.8735	
C	2.7784	-0.6204	1.6421	
H	3.5847	-1.3293	1.8735	
H	3.2463	0.3188	1.3215	
C	1.9009	-0.3552	2.8740	
H	1.4648	-1.2961	3.2346	
H	1.0572	0.2787	2.5737	
C	2.6799	0.3164	4.0087	
H	3.0843	1.2827	3.6840	
H	2.0377	0.4953	4.8785	
H	3.5228	-0.3053	4.3344	
C	2.6526	-1.7437	-2.5057	
H	1.8399	-1.0777	-2.8123	
H	2.2278	-2.7559	-2.4572	
C	3.7693	-1.7043	-3.5542	
H	3.4003	-2.0178	-4.5372	
H	4.1701	-0.6885	-3.6531	
H	4.5988	-2.3670	-3.2786	
C	3.1518	-1.3093	-1.1210	
H	3.9605	-1.9643	-0.7695	
H	3.5571	-0.2918	-1.1870	
C	1.0518	1.4893	-0.7211	
C	1.6815	2.3721	0.1773	
C	1.2986	1.7042	-2.0919	
C	2.5341	3.3886	-0.2549	
H	1.5034	2.2660	1.2460	
C	2.1487	2.7136	-2.5419	
H	0.8074	1.0723	-2.8290	
C	2.7768	3.5581	-1.6207	
H	3.0070	4.0551	0.4610	
H	2.3201	2.8579	-3.6050	
C	3.7583	4.5859	-2.0906	
F	3.8293	5.6498	-1.2551	
F	5.0203	4.0822	-2.1747	
F	3.4565	5.0589	-3.3236	
C	-1.5577	1.1248	-0.1502	
C	-2.5781	1.0321	-1.1141	
C	-1.7807	2.0187	0.9141	
C	-3.7708	1.7598	-1.0160	
H	-2.4508	0.3730	-1.9693	
C	-2.9664	2.7484	1.0458	
H	-1.0060	2.1597	1.6651	
C	-3.9495	2.6016	0.0737	
H	-4.5535	1.6833	-1.7655	
H	-3.1317	3.4320	1.8737	
F	-5.1062	3.3014	0.1898	
70
Ni4pyC6H4Fdnppe
Ni	0.0013	-0.0023	-0.1504	
P	1.8245	-1.2184	0.1505	
P	-1.1903	-1.7579	0.5003	
C	1.3547	-2.9904	0.5468	
C	-0.0363	-3.0558	1.2154	
H	2.1192	-3.4712	1.1689	
H	1.3372	-3.5249	-0.4096	
H	-0.4707	-4.0594	1.1341	
H	0.0538	-2.8303	2.2834	
C	-2.1705	-2.6705	-0.7904	
H	-2.6154	-3.5481	-0.3032	
H	-2.9952	-2.0026	-1.0693	
C	-1.3847	-3.0886	-2.0471	
H	-0.4681	-3.6186	-1.7556	
H	-1.9871	-3.8212	-2.5998	
C	-1.0395	-1.9200	-2.9759	
H	-0.4203	-2.2523	-3.8161	
H	-1.9502	-1.4676	-3.3849	
H	-0.4932	-1.1339	-2.4411	
C	-2.4792	-1.4612	1.7916	
H	-3.1944	-0.7869	1.3042	
H	-3.0090	-2.3928	2.0310	
C	-1.9367	-0.7886	3.0614	
H	-1.2822	0.0394	2.7697	
H	-1.3196	-1.4979	3.6294	
C	-3.0638	-0.2499	3.9478	
H	-3.6289	0.5222	3.4128	
H	-3.7624	-1.0453	4.2355	
H	-2.6662	0.1972	4.8660	
C	2.7838	-0.6175	1.6170	
H	3.5899	-1.3251	1.8533	
H	3.2511	0.3178	1.2844	
C	1.9106	-0.3372	2.8486	
H	1.4732	-1.2731	3.2208	
H	1.0679	0.2958	2.5435	
C	2.6944	0.3452	3.9735	
H	3.0993	1.3071	3.6368	
H	2.0553	0.5347	4.8432	
H	3.5372	-0.2746	4.3034	
C	2.6297	-1.7802	-2.5202	
H	1.8216	-1.1093	-2.8287	
H	2.1952	-2.7876	-2.4588	
C	3.7403	-1.7631	-3.5756	
H	3.3621	-2.0827	-4.5532	
H	4.1510	-0.7527	-3.6875	
H	4.5644	-2.4318	-3.2982	
C	3.1411	-1.3363	-1.1429	
H	3.9487	-1.9926	-0.7910	
H	3.5509	-0.3215	-1.2208	
C	1.0482	1.4753	-0.7364	
C	1.6822	2.3722	0.1425	
C	1.3150	1.6968	-2.1006	
C	2.5249	3.3717	-0.3483	
H	1.5263	2.2982	1.2176	
C	2.1728	2.7240	-2.4969	
H	0.8509	1.0745	-2.8632	
H	3.0183	4.0581	0.3417	
H	2.3780	2.8857	-3.5562	
N	2.7911	3.5592	-1.6485	
C	-1.5564	1.1207	-0.1519	
C	-1.7670	2.0176	0.9123	
C	-2.5873	1.0259	-1.1044	
C	-2.9510	2.7480	1.0553	
H	-0.9836	2.1604	1.6539	
C	-3.7786	1.7541	-0.9948	
H	-2.4695	0.3645	-1.9592	
C	-3.9449	2.5986	0.0947	
H	-3.1068	3.4340	1.8830	
H	-4.5696	1.6759	-1.7354	
F	-5.1003	3.2988	0.2220	
65
NiC6H4OMeIdnppe 
Ni	-0.0188	-0.0039	-0.0599	
P	1.7786	-1.1910	0.2081	
P	-1.2267	-1.7869	0.6020	
C	1.3229	-2.9861	0.4990	
C	-0.0379	-3.1052	1.2120	
H	2.1177	-3.5008	1.0524	
H	1.2679	-3.4494	-0.4924	
H	-0.4655	-4.1073	1.0888	
H	0.0842	-2.9362	2.2875	
I	-2.1388	1.4424	-0.3348	
C	-2.2859	-2.6434	-0.6576	
H	-2.7208	-3.5280	-0.1734	
H	-3.1047	-1.9452	-0.8698	
C	-1.5782	-3.0324	-1.9684	
H	-0.6648	-3.6026	-1.7483	
H	-2.2340	-3.7240	-2.5135	
C	-1.2501	-1.8372	-2.8689	
H	-0.7358	-2.1625	-3.7803	
H	-2.1621	-1.3032	-3.1567	
H	-0.6127	-1.1098	-2.3551	
C	-2.4096	-1.5507	2.0035	
H	-3.2707	-1.0291	1.5699	
H	-2.7541	-2.5307	2.3617	
C	-1.8300	-0.7072	3.1474	
H	-1.4735	0.2411	2.7273	
H	-0.9581	-1.2114	3.5855	
C	-2.8668	-0.4341	4.2415	
H	-3.7240	0.1144	3.8340	
H	-3.2416	-1.3680	4.6790	
H	-2.4373	0.1680	5.0502	
C	2.7709	-0.6799	1.6830	
H	3.5737	-1.4107	1.8487	
H	3.2391	0.2682	1.3942	
C	1.9323	-0.4749	2.9520	
H	1.5208	-1.4363	3.2862	
H	1.0719	0.1606	2.7089	
C	2.7440	0.1560	4.0871	
H	3.1257	1.1403	3.7907	
H	2.1303	0.2895	4.9849	
H	3.6043	-0.4691	4.3561	
C	2.5266	-1.6763	-2.4960	
H	1.6244	-1.1037	-2.7312	
H	2.2282	-2.7328	-2.4656	
C	3.5666	-1.4629	-3.6006	
H	3.1845	-1.7944	-4.5725	
H	3.8238	-0.4003	-3.6825	
H	4.4894	-2.0187	-3.3935	
C	3.0561	-1.2352	-1.1247	
H	3.8898	-1.8726	-0.8003	
H	3.4271	-0.2062	-1.1914	
C	1.1528	1.4374	-0.6013	
C	1.7704	2.2861	0.3253	
C	1.4221	1.6863	-1.9614	
C	2.6272	3.3281	-0.0609	
H	1.5761	2.1535	1.3881	
C	2.2736	2.7093	-2.3698	
H	0.9388	1.0804	-2.7240	
C	2.8872	3.5372	-1.4185	
H	3.0698	3.9629	0.6996	
H	2.4683	2.8990	-3.4219	
O	3.7118	4.5124	-1.9202	
C	4.3104	5.4086	-1.0035	
H	4.8997	6.1069	-1.6024	
H	3.5578	5.9696	-0.4312	
H	4.9761	4.8890	-0.2985	
64
NiC6H4CF3Idnppe 
Ni	-0.0260	0.0096	-0.0817	
P	1.7851	-1.1685	0.1910	
P	-1.2167	-1.7773	0.6072	
C	1.3379	-2.9621	0.4889	
C	-0.0155	-3.0841	1.2152	
H	2.1400	-3.4722	1.0358	
H	1.2754	-3.4270	-0.5013	
H	-0.4385	-4.0892	1.1012	
H	0.1153	-2.9084	2.2886	
I	-2.1530	1.4324	-0.3545	
C	-2.2809	-2.6441	-0.6405	
H	-2.7206	-3.5185	-0.1424	
H	-3.0955	-1.9435	-0.8608	
C	-1.5794	-3.0580	-1.9467	
H	-0.6761	-3.6418	-1.7205	
H	-2.2472	-3.7441	-2.4839	
C	-1.2317	-1.8787	-2.8607	
H	-0.7292	-2.2235	-3.7715	
H	-2.1338	-1.3285	-3.1487	
H	-0.5755	-1.1605	-2.3577	
C	-2.3916	-1.5363	2.0141	
H	-3.2597	-1.0258	1.5815	
H	-2.7260	-2.5165	2.3811	
C	-1.8131	-0.6802	3.1492	
H	-1.4661	0.2682	2.7215	
H	-0.9355	-1.1747	3.5866	
C	-2.8472	-0.4080	4.2460	
H	-3.7109	0.1305	3.8389	
H	-3.2121	-1.3420	4.6918	
H	-2.4189	0.2031	5.0483	
C	2.7722	-0.6370	1.6622	
H	3.5794	-1.3612	1.8347	
H	3.2375	0.3101	1.3648	
C	1.9335	-0.4234	2.9298	
H	1.5285	-1.3838	3.2745	
H	1.0687	0.2041	2.6814	
C	2.7430	0.2242	4.0570	
H	3.1190	1.2076	3.7503	
H	2.1292	0.3636	4.9538	
H	3.6069	-0.3932	4.3317	
C	2.5430	-1.6530	-2.5136	
H	1.6479	-1.0750	-2.7622	
H	2.2356	-2.7067	-2.4770	
C	3.5957	-1.4586	-3.6097	
H	3.2189	-1.7932	-4.5825	
H	3.8663	-0.3999	-3.6979	
H	4.5103	-2.0228	-3.3899	
C	3.0636	-1.2045	-1.1413	
H	3.9017	-1.8339	-0.8130	
H	3.4295	-0.1736	-1.2093	
C	1.1096	1.4605	-0.6547	
C	1.7411	2.3169	0.2648	
C	1.3516	1.6959	-2.0211	
C	2.5962	3.3393	-0.1497	
H	1.5545	2.1922	1.3292	
C	2.2063	2.7103	-2.4504	
H	0.8470	1.0873	-2.7669	
C	2.8395	3.5314	-1.5118	
H	3.0681	3.9930	0.5781	
H	2.3743	2.8774	-3.5105	
C	3.8293	4.5616	-1.9628	
F	3.9113	5.6056	-1.1050	
F	5.0847	4.0449	-2.0593	
F	3.5286	5.0617	-3.1842	
60
Ni4pyIdnppe 
Ni	-0.0151	-0.0007	-0.0846	
P	1.7899	-1.1885	0.1907	
P	-1.2161	-1.7809	0.6043	
C	1.3340	-2.9778	0.5016	
C	-0.0223	-3.0892	1.2237	
H	2.1324	-3.4857	1.0561	
H	1.2741	-3.4514	-0.4845	
H	-0.4493	-4.0932	1.1148	
H	0.1056	-2.9071	2.2963	
I	-2.1331	1.4339	-0.3626	
C	-2.2784	-2.6501	-0.6432	
H	-2.7102	-3.5297	-0.1476	
H	-3.0990	-1.9551	-0.8589	
C	-1.5764	-3.0523	-1.9530	
H	-0.6620	-3.6204	-1.7314	
H	-2.2347	-3.7496	-2.4875	
C	-1.2530	-1.8668	-2.8679	
H	-0.7444	-2.2021	-3.7789	
H	-2.1664	-1.3354	-3.1559	
H	-0.6116	-1.1345	-2.3661	
C	-2.3924	-1.5291	2.0080	
H	-3.2566	-1.0140	1.5730	
H	-2.7334	-2.5061	2.3774	
C	-1.8094	-0.6735	3.1412	
H	-1.4571	0.2720	2.7113	
H	-0.9342	-1.1715	3.5799	
C	-2.8419	-0.3931	4.2375	
H	-3.7027	0.1490	3.8291	
H	-3.2117	-1.3240	4.6855	
H	-2.4103	0.2177	5.0383	
C	2.7843	-0.6521	1.6546	
H	3.5914	-1.3763	1.8283	
H	3.2484	0.2938	1.3512	
C	1.9488	-0.4316	2.9233	
H	1.5410	-1.3893	3.2722	
H	1.0860	0.1983	2.6739	
C	2.7626	0.2176	4.0464	
H	3.1409	1.1986	3.7351	
H	2.1512	0.3622	4.9439	
H	3.6252	-0.4015	4.3216	
C	2.5164	-1.6876	-2.5162	
H	1.6229	-1.1024	-2.7538	
H	2.2001	-2.7386	-2.4740	
C	3.5563	-1.5044	-3.6262	
H	3.1640	-1.8379	-4.5933	
H	3.8344	-0.4481	-3.7202	
H	4.4689	-2.0758	-3.4170	
C	3.0577	-1.2415	-1.1510	
H	3.8923	-1.8789	-0.8294	
H	3.4331	-0.2145	-1.2259	
C	1.1247	1.4465	-0.6453	
C	1.7518	2.3103	0.2679	
C	1.4016	1.6968	-2.0004	
C	2.6036	3.3191	-0.1897	
H	1.5762	2.2103	1.3368	
C	2.2701	2.7290	-2.3595	
H	0.9324	1.1038	-2.7811	
H	3.0893	3.9875	0.5223	
H	2.4852	2.9190	-3.4116	
N	2.8851	3.5349	-1.4814	
50
AuC6H4OMePPh3
Au	-1.6166	0.5724	0.0148	
P	-3.9654	0.5837	-0.0027	
C	-4.7031	1.3381	1.4996	
C	-4.0381	2.4325	2.0759	
C	-5.8993	0.8801	2.0711	
C	-4.5707	3.0667	3.1981	
H	-3.1015	2.7800	1.6471	
C	-6.4262	1.5152	3.1974	
H	-6.4152	0.0260	1.6430	
C	-5.7651	2.6090	3.7604	
H	-4.0487	3.9121	3.6375	
H	-7.3515	1.1520	3.6364	
H	-6.1758	3.0993	4.6389	
C	-4.7239	-1.0842	-0.1163	
C	-4.0430	-2.1599	0.4755	
C	-5.9548	-1.3127	-0.7500	
C	-4.5940	-3.4412	0.4468	
H	-3.0786	-1.9921	0.9479	
C	-6.5004	-2.5972	-0.7796	
H	-6.4825	-0.4915	-1.2260	
C	-5.8228	-3.6615	-0.1800	
H	-4.0586	-4.2678	0.9055	
H	-7.4524	-2.7666	-1.2754	
H	-6.2477	-4.6612	-0.2081	
C	-4.6948	1.5231	-1.4007	
C	-5.8970	2.2371	-1.2869	
C	-4.0198	1.5010	-2.6315	
C	-6.4202	2.9094	-2.3929	
H	-6.4196	2.2743	-0.3357	
C	-4.5484	2.1707	-3.7349	
H	-3.0777	0.9659	-2.7193	
C	-5.7490	2.8754	-3.6172	
H	-7.3502	3.4632	-2.2958	
H	-4.0180	2.1496	-4.6828	
H	-6.1564	3.4029	-4.4754	
C	0.4248	0.5634	0.0367	
C	1.1553	0.6582	1.2348	
C	1.1852	0.4613	-1.1502	
C	2.5554	0.6533	1.2678	
H	0.6273	0.7389	2.1826	
C	2.5765	0.4546	-1.1411	
H	0.6783	0.3844	-2.1096	
H	3.0659	0.7290	2.2222	
H	3.1501	0.3754	-2.0605	
C	3.2722	0.5509	0.0713	
O	4.6403	0.5355	-0.0243	
C	5.3904	0.6301	1.1719	
H	6.4411	0.5998	0.8740	
H	5.1936	1.5719	1.7041	
H	5.1839	-0.2097	1.8510	
50
AuC6H4CF3PPh3	
Au	-1.5984	0.6003	-0.0248	
P	-3.9481	0.5948	-0.0133	
C	-4.6691	1.3421	1.4990	
C	-4.0054	2.4404	2.0693	
C	-5.8554	0.8738	2.0829	
C	-4.5294	3.0681	3.1991	
H	-3.0771	2.7970	1.6301	
C	-6.3735	1.5028	3.2166	
H	-6.3699	0.0169	1.6587	
C	-5.7137	2.6000	3.7742	
H	-4.0087	3.9164	3.6343	
H	-7.2909	1.1320	3.6656	
H	-6.1175	3.0853	4.6586	
C	-4.6870	-1.0808	-0.1193	
C	-3.9947	-2.1480	0.4747	
C	-5.9174	-1.3219	-0.7492	
C	-4.5337	-3.4344	0.4509	
H	-3.0315	-1.9704	0.9462	
C	-6.4510	-2.6115	-0.7734	
H	-6.4538	-0.5069	-1.2259	
C	-5.7619	-3.6676	-0.1725	
H	-3.9900	-4.2546	0.9111	
H	-7.4026	-2.7912	-1.2661	
H	-6.1775	-4.6712	-0.1965	
C	-4.6956	1.5291	-1.4036	
C	-5.8963	2.2427	-1.2733	
C	-4.0397	1.5022	-2.6445	
C	-6.4366	2.9108	-2.3736	
H	-6.4044	2.2828	-0.3144	
C	-4.5854	2.1678	-3.7419	
H	-3.0998	0.9655	-2.7459	
C	-5.7842	2.8727	-3.6078	
H	-7.3652	3.4645	-2.2642	
H	-4.0702	2.1431	-4.6980	
H	-6.2050	3.3970	-4.4615	
C	0.4469	0.6050	-0.0260	
C	1.1851	0.6674	1.1745	
C	1.1869	0.5504	-1.2257	
C	2.5798	0.6725	1.1821	
H	0.6624	0.7158	2.1267	
C	2.5815	0.5549	-1.2318	
H	0.6659	0.5058	-2.1790	
H	3.1259	0.7278	2.1193	
H	3.1290	0.5190	-2.1691	
C	3.2814	0.6171	-0.0245	
C	4.7802	0.5577	-0.0206	
F	5.2371	-0.7193	0.0405	
F	5.3159	1.1038	-1.1386	
F	5.3144	1.2076	1.0413	
45
Au4pyPPh3
Au	-1.6013	0.6074	-0.0156	
P	-3.9523	0.5963	-0.0034	
C	-4.6799	1.3760	1.4891	
C	-4.0075	2.4723	2.0530	
C	-5.8805	0.9331	2.0639	
C	-4.5370	3.1232	3.1671	
H	-3.0677	2.8085	1.6223	
C	-6.4043	1.5855	3.1815	
H	-6.4016	0.0774	1.6452	
C	-5.7355	2.6808	3.7325	
H	-4.0091	3.9695	3.5977	
H	-7.3327	1.2343	3.6235	
H	-6.1437	3.1842	4.6047	
C	-4.6877	-1.0825	-0.0731	
C	-3.9973	-2.1339	0.5505	
C	-5.9135	-1.3410	-0.7051	
C	-4.5337	-3.4215	0.5540	
H	-3.0374	-1.9432	1.0237	
C	-6.4445	-2.6319	-0.7020	
H	-6.4480	-0.5385	-1.2047	
C	-5.7575	-3.6719	-0.0716	
H	-3.9914	-4.2296	1.0368	
H	-7.3926	-2.8251	-1.1965	
H	-6.1711	-4.6766	-0.0745	
C	-4.6955	1.4948	-1.4193	
C	-5.8879	2.2251	-1.3089	
C	-4.0432	1.4212	-2.6605	
C	-6.4237	2.8643	-2.4286	
H	-6.3934	2.3007	-0.3508	
C	-4.5845	2.0577	-3.7771	
H	-3.1100	0.8703	-2.7474	
C	-5.7751	2.7800	-3.6625	
H	-7.3458	3.4312	-2.3346	
H	-4.0725	1.9966	-4.7333	
H	-6.1924	3.2816	-4.5313	
C	0.4428	0.6219	-0.0222	
C	1.2029	0.2410	1.1006	
C	1.1922	1.0144	-1.1481	
C	2.5979	0.2682	1.0479	
H	0.7175	-0.0775	2.0200	
C	2.5875	1.0076	-1.1019	
H	0.6981	1.3273	-2.0648	
H	3.1830	-0.0276	1.9195	
H	3.1643	1.3122	-1.9760	
N	3.3019	0.6429	-0.0287	
71
NiPhC6H4Fdnppe 	
Ni	0.1468	0.0459	-0.0865	
P	1.9421	-1.0051	0.6616	
P	-0.6978	-1.9335	-0.6263	
C	1.8423	-2.8304	0.2384	
C	0.3707	-3.2867	0.1208	
H	2.3911	-3.4383	0.9680	
H	2.3500	-2.9504	-0.7253	
H	0.2868	-4.2185	-0.4516	
H	-0.0380	-3.4843	1.1176	
C	-0.8101	-2.3796	-2.4290	
H	-1.1730	-3.4140	-2.4897	
H	-1.5934	-1.7363	-2.8495	
C	0.4928	-2.2144	-3.2331	
H	1.3159	-2.7297	-2.7203	
H	0.3716	-2.7324	-4.1935	
C	0.8734	-0.7534	-3.4947	
H	0.9349	-0.1848	-2.5592	
H	1.8421	-0.6813	-4.0011	
H	0.1236	-0.2647	-4.1274	
C	-2.4230	-2.2840	-0.0607	
H	-3.0358	-1.5579	-0.6095	
H	-2.7376	-3.2891	-0.3717	
C	-2.6288	-2.0782	1.4473	
H	-2.1592	-1.1334	1.7403	
H	-2.1218	-2.8743	2.0093	
C	-4.1136	-2.0381	1.8213	
H	-4.6039	-1.1894	1.3301	
H	-4.6301	-2.9553	1.5123	
H	-4.2467	-1.9251	2.9033	
C	2.0400	-0.9312	2.5102	
H	2.8450	-1.5866	2.8692	
H	2.3283	0.1032	2.7343	
C	0.7107	-1.2491	3.2096	
H	0.4328	-2.2964	3.0316	
H	-0.0794	-0.6397	2.7538	
C	0.7691	-0.9837	4.7168	
H	0.9975	0.0701	4.9166	
H	-0.1871	-1.2183	5.1981	
H	1.5462	-1.5907	5.1976	
C	3.8801	-0.4189	-1.3389	
H	3.1078	0.2119	-1.7898	
H	3.7677	-1.4188	-1.7806	
C	5.2632	0.1432	-1.6836	
H	5.3709	1.1634	-1.2966	
H	6.0628	-0.4681	-1.2471	
H	5.4186	0.1762	-2.7680	
C	3.6468	-0.4766	0.1766	
H	4.3901	-1.1202	0.6666	
H	3.7532	0.5321	0.5949	
C	-1.5079	0.9322	-0.4911	
C	-2.0092	1.0977	-1.7956	
C	-2.3503	1.3464	0.5583	
C	-3.2857	1.6153	-2.0502	
H	-1.3945	0.8144	-2.6465	
C	-3.6349	1.8530	0.3363	
H	-1.9951	1.2811	1.5847	
C	-4.0847	1.9755	-0.9734	
H	-3.6635	1.7409	-3.0610	
H	-4.2792	2.1644	1.1537	
F	-5.3304	2.4643	-1.2040	
C	0.9327	1.7310	0.3657	
C	1.6547	2.4670	-0.5932	
C	0.8988	2.2576	1.6700	
C	2.3263	3.6488	-0.2657	
H	1.6866	2.1152	-1.6232	
C	1.5651	3.4401	2.0097	
H	0.3386	1.7341	2.4441	
C	2.2896	4.1402	1.0424	
H	2.8742	4.1911	-1.0345	
H	1.5166	3.8158	3.0304	
H	2.8103	5.0590	1.3009	
61
NiIC6H4Fdnppe
Ni	-0.1955	-0.0506	0.0661	
P	-2.1789	-1.0066	-0.4130	
P	0.7254	-2.0113	-0.1043	
C	-1.8671	-2.7906	-0.9046	
C	-0.5989	-3.3321	-0.2175	
H	-1.7376	-2.7937	-1.9925	
H	-2.7388	-3.4171	-0.6813	
H	-0.8270	-3.6201	0.8146	
H	-0.2113	-4.2242	-0.7242	
I	-1.2657	2.2905	0.2189	
C	1.8746	-2.6031	1.2148	
H	2.2462	-3.6003	0.9430	
H	2.7231	-1.9103	1.1812	
C	1.2731	-2.6060	2.6268	
H	0.8132	-1.6324	2.8211	
H	0.4692	-3.3510	2.6952	
C	2.3341	-2.8911	3.6947	
H	2.8187	-3.8608	3.5274	
H	3.1119	-2.1186	3.6778	
H	1.8921	-2.9038	4.6972	
C	1.7540	-2.1922	-1.6307	
H	2.6540	-1.5965	-1.4387	
H	2.0656	-3.2401	-1.7343	
C	1.0635	-1.6866	-2.9050	
H	0.6560	-0.6862	-2.7141	
H	0.2053	-2.3285	-3.1431	
C	2.0172	-1.6431	-4.1024	
H	2.4277	-2.6366	-4.3203	
H	1.5049	-1.2851	-5.0023	
H	2.8595	-0.9695	-3.9040	
C	-3.1536	-0.3056	-1.8189	
H	-3.9686	-0.9954	-2.0781	
H	-3.6032	0.6148	-1.4290	
C	-2.2925	0.0305	-3.0444	
H	-1.8252	-0.8812	-3.4403	
H	-1.4797	0.6923	-2.7215	
C	-3.1079	0.7092	-4.1495	
H	-3.5426	1.6485	-3.7885	
H	-2.4794	0.9421	-5.0164	
H	-3.9295	0.0672	-4.4914	
C	-2.9679	-1.6887	2.2702	
H	-2.4898	-2.6634	2.0986	
H	-3.8529	-1.8983	2.8853	
C	-2.0236	-0.7668	3.0485	
H	-1.6989	-1.2375	3.9834	
H	-1.1331	-0.5153	2.4625	
H	-2.5151	0.1818	3.2899	
C	-3.4512	-1.0956	0.9342	
H	-4.3035	-1.6661	0.5418	
H	-3.7855	-0.0620	1.0851	
C	1.5714	0.6351	0.4546	
C	2.0073	0.8148	1.7796	
C	2.4711	0.9821	-0.5675	
C	3.2840	1.2991	2.0802	
H	1.3312	0.5947	2.6017	
C	3.7532	1.4725	-0.2939	
H	2.1665	0.8849	-1.6074	
C	4.1408	1.6162	1.0321	
H	3.6156	1.4448	3.1041	
H	4.4433	1.7486	-1.0857	
F	5.3833	2.0811	1.3118	
61
NiIPhdnppe
Ni	-0.0125	0.0047	-0.0855	
P	1.7887	-1.1793	0.1896	
P	-1.2155	-1.7742	0.6022	
C	1.3351	-2.9708	0.5008	
C	-0.0222	-3.0837	1.2215	
H	2.1330	-3.4787	1.0560	
H	1.2759	-3.4446	-0.4853	
H	-0.4487	-4.0879	1.1116	
H	0.1049	-2.9024	2.2944	
I	-2.1334	1.4443	-0.3650	
C	-2.2785	-2.6459	-0.6437	
H	-2.7093	-3.5262	-0.1483	
H	-3.0998	-1.9517	-0.8595	
C	-1.5761	-3.0472	-1.9536	
H	-0.6605	-3.6134	-1.7319	
H	-2.2330	-3.7459	-2.4883	
C	-1.2546	-1.8610	-2.8684	
H	-0.7440	-2.1951	-3.7787	
H	-2.1690	-1.3320	-3.1575	
H	-0.6161	-1.1270	-2.3655	
C	-2.3929	-1.5242	2.0059	
H	-3.2565	-1.0085	1.5704	
H	-2.7345	-2.5008	2.3759	
C	-1.8096	-0.6680	3.1385	
H	-1.4566	0.2766	2.7073	
H	-0.9349	-1.1662	3.5779	
C	-2.8421	-0.3854	4.2342	
H	-3.7021	0.1572	3.8249	
H	-3.2132	-1.3155	4.6831	
H	-2.4102	0.2258	5.0347	
C	2.7858	-0.6502	1.6546	
H	3.5933	-1.3753	1.8228	
H	3.2476	0.2977	1.3550	
C	1.9527	-0.4378	2.9261	
H	1.5479	-1.3982	3.2713	
H	1.0880	0.1913	2.6817	
C	2.7672	0.2077	4.0508	
H	3.1420	1.1913	3.7433	
H	2.1576	0.3463	4.9506	
H	3.6322	-0.4104	4.3210	
C	2.5238	-1.6918	-2.5126	
H	1.6214	-1.1207	-2.7504	
H	2.2244	-2.7476	-2.4684	
C	3.5591	-1.4932	-3.6242	
H	3.1721	-1.8356	-4.5905	
H	3.8177	-0.4321	-3.7199	
H	4.4820	-2.0480	-3.4147	
C	3.0598	-1.2348	-1.1490	
H	3.8970	-1.8663	-0.8222	
H	3.4275	-0.2056	-1.2286	
C	1.1458	1.4464	-0.6496	
C	1.7640	2.3028	0.2771	
C	1.4049	1.6772	-2.0123	
C	2.6153	3.3351	-0.1329	
H	1.5682	2.1733	1.3400	
C	2.2571	2.7031	-2.4310	
H	0.9165	1.0596	-2.7624	
C	2.8726	3.5344	-1.4907	
H	3.0724	3.9865	0.6095	
H	2.4325	2.8602	-3.4935	
H	3.5349	4.3338	-1.8136	
46
AuPhPPh3
Au	-1.5765	0.5986	-0.0086	
P	-3.9274	0.5927	-0.0037	
C	-4.6570	1.3520	1.4996	
C	-3.9914	2.4504	2.0676	
C	-5.8488	0.8933	2.0797	
C	-4.5191	3.0876	3.1904	
H	-3.0580	2.7986	1.6323	
C	-6.3709	1.5317	3.2063	
H	-6.3649	0.0360	1.6580	
C	-5.7092	2.6292	3.7612	
H	-3.9965	3.9359	3.6236	
H	-7.2927	1.1679	3.6521	
H	-6.1160	3.1219	4.6401	
C	-4.6713	-1.0825	-0.0980	
C	-3.9784	-2.1465	0.5009	
C	-5.9030	-1.3275	-0.7239	
C	-4.5182	-3.4328	0.4867	
H	-3.0135	-1.9662	0.9678	
C	-6.4375	-2.6169	-0.7389	
H	-6.4399	-0.5153	-1.2050	
C	-5.7479	-3.6695	-0.1325	
H	-3.9737	-4.2503	0.9507	
H	-7.3902	-2.7992	-1.2286	
H	-6.1642	-4.6730	-0.1492	
C	-4.6751	1.5151	-1.4030	
C	-5.8794	2.2246	-1.2840	
C	-4.0125	1.4838	-2.6404	
C	-6.4170	2.8835	-2.3912	
H	-6.3926	2.2688	-0.3280	
C	-4.5554	2.1401	-3.7449	
H	-3.0691	0.9517	-2.7327	
C	-5.7580	2.8405	-3.6218	
H	-7.3484	3.4339	-2.2901	
H	-4.0347	2.1119	-4.6980	
H	-6.1766	3.3575	-4.4810	
C	0.4675	0.6045	-0.0050	
C	1.2022	0.6685	1.1974	
C	1.2095	0.5448	-1.2030	
C	2.5997	0.6728	1.2050	
H	0.6748	0.7158	2.1479	
C	2.6069	0.5488	-1.2026	
H	0.6880	0.4937	-2.1565	
C	3.3083	0.6129	0.0032	
H	3.1359	0.7229	2.1506	
H	3.1488	0.5016	-2.1451	
H	4.3959	0.6161	0.0063	
36
AuIPPh3
Au	-1.6456	0.6094	-0.0166	
P	-3.9432	0.6032	-0.0051	
I	0.9522	0.6163	-0.0295	
C	-4.6612	1.3569	1.5034	
C	-3.9926	2.4436	2.0890	
C	-5.8633	0.8995	2.0640	
C	-4.5280	3.0717	3.2132	
H	-3.0513	2.7898	1.6699	
C	-6.3925	1.5301	3.1913	
H	-6.3804	0.0502	1.6279	
C	-5.7279	2.6161	3.7652	
H	-4.0029	3.9099	3.6621	
H	-7.3214	1.1684	3.6234	
H	-6.1399	3.1017	4.6454	
C	-4.6634	-1.0794	-0.1001	
C	-3.9853	-2.1330	0.5331	
C	-5.8767	-1.3326	-0.7577	
C	-4.5223	-3.4200	0.5190	
H	-3.0354	-1.9461	1.0275	
C	-6.4076	-2.6235	-0.7712	
H	-6.4013	-0.5280	-1.2639	
C	-5.7334	-3.6666	-0.1325	
H	-3.9899	-4.2303	1.0087	
H	-7.3453	-2.8140	-1.2859	
H	-6.1468	-4.6712	-0.1490	
C	-4.6772	1.5270	-1.4075	
C	-5.8865	2.2277	-1.2848	
C	-4.0140	1.5006	-2.6445	
C	-6.4284	2.8847	-2.3908	
H	-6.3997	2.2674	-0.3287	
C	-4.5619	2.1560	-3.7469	
H	-3.0673	0.9752	-2.7403	
C	-5.7691	2.8482	-3.6215	
H	-7.3630	3.4292	-2.2883	
H	-4.0411	2.1332	-4.6997	
H	-6.1909	3.3646	-4.4793	
46
AuC6H4FPPh3
Au	-1.5793	0.5984	-0.0100	
P	-3.9279	0.5928	-0.0058	
C	-4.6550	1.3472	1.5009	
C	-3.9934	2.4490	2.0669	
C	-5.8422	0.8815	2.0849	
C	-4.5203	3.0826	3.1921	
H	-3.0640	2.8032	1.6279	
C	-6.3634	1.5163	3.2140	
H	-6.3553	0.0220	1.6643	
C	-5.7056	2.6171	3.7671	
H	-4.0010	3.9336	3.6238	
H	-7.2816	1.1473	3.6629	
H	-6.1118	3.1069	4.6479	
C	-4.6708	-1.0822	-0.1056	
C	-3.9787	-2.1481	0.4910	
C	-5.9023	-1.3249	-0.7328	
C	-4.5189	-3.4341	0.4728	
H	-3.0143	-1.9694	0.9596	
C	-6.4371	-2.6141	-0.7518	
H	-6.4387	-0.5112	-1.2119	
C	-5.7482	-3.6686	-0.1479	
H	-3.9752	-4.2531	0.9352	
H	-7.3896	-2.7947	-1.2426	
H	-6.1649	-4.6720	-0.1677	
C	-4.6755	1.5209	-1.4011	
C	-5.8805	2.2284	-1.2780	
C	-4.0135	1.4959	-2.6388	
C	-6.4193	2.8919	-2.3820	
H	-6.3933	2.2676	-0.3216	
C	-4.5575	2.1568	-3.7400	
H	-3.0696	0.9651	-2.7342	
C	-5.7608	2.8553	-3.6131	
H	-7.3513	3.4408	-2.2779	
H	-4.0374	2.1335	-4.6935	
H	-6.1804	3.3758	-4.4696	
C	0.4646	0.6030	-0.0043	
C	1.1996	0.7352	1.1926	
C	1.2097	0.4740	-1.1952	
C	2.5971	0.7398	1.2105	
H	0.6746	0.8373	2.1394	
C	2.6071	0.4758	-1.2021	
H	0.6928	0.3683	-2.1461	
C	3.2781	0.6095	0.0069	
H	3.1593	0.8417	2.1339	
H	3.1771	0.3760	-2.1210	
F	4.6336	0.6125	0.0121	
