Supplementary information for the full paper entitled A DFT study of ruthenium pincer carboxylate complexes as catalysts for the direct carboxylation of arenes with CO2 – meridional versus facial coordination

by

S. D. Stoychev a, C. Conifer a, A. Uhe, M. Hölscher a  *, and Walter Leitner a

Content

S0		Brief explanation how the reaction free energy is calculated. S1	Discussion of the energy profiles of mer-I and fac-I
S2       Discussion of the bonding of the O atom in the PONOP ligands

S3 	Discussion of the fac-/mer- isomerization. S4	Tables
S5      References

S6      Atomic coordinates of the complexes

S0       Brief explanation how the reaction free energy is calculated.

The overall reaction energy of the catalytic cycle (DGt), as well as the energies of the complexes I-3 to I-1’ are determined assuming that the product is being stabilized with 1,8- bis(diethylamino)-2,7-dimethoxynaphthalene (BDN) base. Therefore, it should be emphasized that  the  value  of  DGt=  -10.0  kcal/mol  shown  in  Figure  1  is  purely  based  on  tabulated experimental pK values and thermodynamic data and is obtained as is shown in detail in the SI of ref. [11].

S1. Discussion of the energy profiles of mer-I and fac-I

The decoordination of the benzoate is the first reaction step leading the reaction from I-1 to I-2 by passing transition state I-(TS1-2). For the mer-isomer the activation barrier (25.5 kcal/mol) is significantly higher than for the fac-isomer (19.6 kcal/mol) while the subsequent energy release leading to I-2 is roughly the same for both species. When benzene coordinates to 2 the energy release for the mer-isomer is large (-12.4 kcal/mol) and considerably lower for fac-I. The next step of the reaction is the C-H bond metathesis in the benzene molecule and the subsequent transfer of the proton to the neighboring benzoate anion through I-(TS3-4).In fact, this is the TOF determining transition state (TDTS) of the catalytic cycle of the facially coordinated isomer. The Gibbs free energy of fac-I-(TS3-4) is 38.8 kcal/mol above the TOF determining intermediate (TDI) fac-I-1. In contrast, for the PNP complex with meridional coordination I-(TS3-4) is passed at a much lower height on the hyper surface of only 23.8 kcal/mol. This is a strong indication that the s-bond metathesis of the substrate would be possible for the mer-isomer, while this step for the fac-isomer is very unlikely. Complexes fac-I-4 and mer-I-4 in which the newly formed benzoic acid is present are less stable than the I-3 complexes from which they originated. However, the decoordination of the product leading to I-5 is accompanied by an energy release of about 10 kcal/mol for both isomers. Once the benzoic acid is stabilized with a base, the phenyl complex I-5 has to react further to close the catalytic cycle. The vacant coordination site is occupied by CO2 in I-6 and a negligible change in the energy is observed. Finally, the C-C bond formation between the carbon dioxide molecule and the benzene ring occurs through I-(TS6-1). This transition state is about 16 kcal/mol higher than I-6 for both the fac- and the mer-isomer. In the facially coordinated system, fac-I-(TS6-1) is much lower in energy than the TDTS. However,

the three transition states of the meridionally coordinated isomer are close in energy with mer-I- (TS1-2) being the TDTS, making the ES in this case equal to 25.5 kcal/mol. This result is similar to the one obtained for the PNP system with H- as spectator ligand investigated recently.[11]

S2. Discussion of the bonding of the O atom in the PONOP ligands

The bonding between the O and the C atoms in the PONOP pincer explains to a great extent the better stability of its meridional than its facial coordination in the studied complex II. The comparison of the computed (M06-L/def2-SVP) C-O bond length in PONOP pincer ligand (1.343 Å) with that in the compound CH3-O-P(C6H5)2 (1.408 Å) suggests that the C-O bond in
the PONOP system has a partially double character. This can be explained with the interaction of

the oxygen lone pairs with the delocalized p-electrons of the pyridine ring. As a result of it, a conjugated structure incorporating the O atoms and the pyridine ring stabilizes the mer-isomer
making it less flexible.

S3. Discussion of the fac-/mer- isomers.

The fac-/mer- isomerization of I-1 and II-1 was also investigated (M06-L,def2-

SVP). The three-step process is depicted in Scheme SI1 and can be described as follows: 1) one

of the O atoms of the benzoate participator ligand in fac-I(II)-1 decoordinates from the metal center, as does the P atom which is closer to it, while the benzoate spectator slightly approaches the Ru atom with its second O atom in TS-iso1. The energy barrier for this transition is 27.1 and
22.8 kcal/mol in I and II, respectively; 2) intermediate I-iso2 (18.6 and 16.0 kcal/mol in I and II, respectively) is formed in which four of the coordination sites at the metal are occupied by O atoms; 3) The “former” participator ligand deattaches one of its O atoms form the metal center while the non-bonded P atom approaches the same coordination site (TS-iso2 17.4 and 19.6 in I and II, respectively).

Scheme SI1. The three-step fac-/mer- isomerization in compounds I-1(X = CH2) and II-1 (X =

O) (above). Energy profile for the isomerization of fac-I-1 to mer-I-1 (below).

Thus,  the  fac-/mer-  isomerization  of  II-1  can  occur  at  room  temperature,  while  I-1  could isomerize at elevated temperatures. But in any case –and this is the most important point- the isomerization does not change the overall picture of the studied catalytic reaction in terms of kinetics, which is outlined in the following:
If one assumes the isomerization to take place at the initial stage of the reaction then fac-I-1 would isomerize to mer-I-1 with the computed barrier of 27.1 kcal/mol. Accordingly, it would be possible to enter the mer-catalytic cycle from fac-I. The energy span will then be determined by fac-I-1 being the TDI (-5.9 kcal/mol) and mer-I-TS1-2 being the TDTS (25.5 kcal/mol) summing up to an ES of 31.4 kcal/mol. This energy span is significantly larger than the span for the pure mer-cycle (25.5 kcal/mol) and would lead to low turn overs if any at all indicating in accord with experiment catalytic inactivity of the fac-I series of complexes. One could argue that alternatively fac-I-1 travels the first few steps through the fac-cycle up to fac-I-3, which is easily possible in terms  of  energy  requirements.  At  this  stage  fac-I-3  could  isomerize  to  the  mer-series  of

complexes. We did not calculate the isomerization process explicitly for this stage, however, it is plausible to assume that the barrier for isomerization of fac-I-3 to mer-I-3 also requires a significant   amount of energy of ca. 27 kcal/mol, because the principle reaction steps would remain the same as for the isomerization of fac-I-1 (decoordination of benzoate combined with decoordination of one phosphane ligand). Accordingly, one would observe one transition state with a height of ca. 36.9 kcal/mol in the energy profile. This would generate an energetic span of ca. 43.0 kcal/mol again indicating the span to be too high to expect catalytic turnover. As a result for the PNP containing catalyst system I it does not matter if isomerization occurs from the fac to the mer-series, the catalyst system will be inactive.
Using the same line of reasoning it becomes clear, that for the PONOP containing catalyst system II isomerization can occur easily and again one also would expect no change in the catalytic behavior of II which is predicted to be active.

S4. Tables.

Table 1 SI. Stabilities of the facial relative to the meridional coordination modes of the PONOP

system with different spectator ligands.

Basis set	Spectator ligand (X)	DG	– DG	*
Fac.	Mer.
[kcal/mol]	
def2-SVP	-
C H COO
6    5	0.1	
def2-TZVP	-
C H COO
6    5	1.9	
def2-SVP	-
Cl	4.0	
def2-SVP	Br-	4.2	
def2-SVP	-
H	11.1	
def2-TZVP	-
H	11.4	
*Note that the positive values for the DG difference mean that the meridional coordination mode

is more stable than the facial one.

Table 2 SI. Relative Gibbs free energies and energetic spans (ES) in kcal/mol for the reaction in the presence of BDN at 298.15 K, computed with

the M06-L functional.

Substrate

Coordina- tion of PONOP

Other ligands	Stationary points and transition states

Spectator(X-)	Participator	1	TS12	2	3	TS34	4	5	6	TS61'	ES

Sol-
vent*	Basis set

benzene	meridional	C6H5COO-	C6H5COO-	0.0	 26.3	22.7	12.0	23.3	18.9	  9.7	  6.6	22.3	26.3	 -**	def2-SVP benzene	meridional	C6H5COO-	C6H5COO-	0.0	 23.9	20.8	  8.6	21.6	18.7	11.6	  6.1	23.4	23.9	B*	def2-SVP benzene	meridional	C6H5COO-	C6H5COO-	0.0	 19.4	17.5	  9.5	22.8	18.4	  9.9	  8.6	24.0	24.0	N*	def2-SVP benzene	meridional	C6H5COO-	C6H5COO-	0.0	 29.2	24.3	11.4	24.2	21.3	  8.7	  6.3	23.0	29.2	-**	def2-TZVP benzene	meridional	C6H5COO-	C6H5COO-	0.0	 21.7	18.9	12.6	24.9	21.1	  6.7	  5.0	22.6	24.9	T*	def2-TZVP benzene	meridional	H-	C6H5COO-	0.0	F***	F	14.0	22.9	18.4	  0.9	  2.6	21.9	22.9	-**	def2-SVP benzene	facial	H-	C6H5COO-	0.0	 20.1	18.2	14.2	30.8	18.6	  7.9	  7.9	24.1	30.8	-**	def2-SVP benzene	meridional	Cl-	C6H5COO-	0.0	 24.7	21.3	12.6	25.2	21.5	  3.8	  4.6	21.4	25.2	-**	def2-TZVP benzene	meridional	p-CF3-C6H4COO-	C6H5COO-	0.0	 27.0	24.0	13.3	24.2	19.4	11.0	14.0	23.8	27.0	-**	def2-SVP benzene	meridional	p-CF3-C6H4COO-	p-CF3-C6H4COO-	0.0	 26.8	23.2	10.7	22.1	19.9	11.7	15.9	22.6	26.8	-**	def2-SVP anisole	meridional	C6H5COO-	p-OCH3-C6H4COO-	0.0	 27.0	24.7	11.2	22.5	20.8	11.9	  8.1	23.3	27.0	-**	def2-SVP anisole	meridional	 p-OCH3-C6H4COO-	  p-OCH3-C6H4COO-	0.0	 27.4	24.4	  9.8	23.4	26.3	12.6	  7.7	23.6	27.4	-**	def2-SVP anisole	meridional	C6H5COO-	p-OCH3-C6H4COO-	0.0	 24.9	23.0	13.1	26.3	23.0	10.4	  9.2	22.6	26.3	A*	def2-TZVP
*A=anisole, B=benzene, N=nitromethane, T=tetrahydrofuran; introduced within the polarizable continuum model, as implemented in the Gaussian

09 program package[citG09].

** Gas-phase calculation.

***The decoodination of the participator ligand is expected to be the ES determining state.

6

S5.       References

Complete reference 2:

Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,  M.

A.  Robb,  J.  R.  Cheeseman,  G.  Scalmani,  V.  Barone,  B.  Mennucci,    G.  A.  Petersson,  H. Nakatsuji, M. Caricato,  X.  Li, H. P. Hratchian,   A. F.  Izmaylov, J. Bloino, G.  Zheng, J.  L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E.  Stratmann,  O.  Yazyev,  A.  J.  Austin,  R.  Cammi,  C.  Pomelli,  J.  W.  Ochterski,  R.  L. Martin,  K.  Morokuma,  V.  G.  Zakrzewski,  G.  A.  Voth,  P.  Salvador,  J.  J.  Dannenberg,  S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

S6.       Atomic coordinates of the complexes

Cartesian coordinates of the complexes depicted in Gibbs free energy profiles (Figures 1 to

3) of the main text.

Optimized with the M06-L DFT functional, def2-SVP basis set in gas phase for 298.15 K and depicted in Figure 1 of the main text.

Compound mer-I-1

Ru	-0.191200	0.195519	0.365689	
C	-3.883825	0.308801	-1.187116	
C	-4.109487	-0.027784	-2.528405	
C	-5.409986	-0.121330	-3.014603	
C	-6.492614	0.122332	-2.166715	
C	-6.271939	0.462773	-0.831003	
C	-4.972575	0.554224	-0.340721	
H	-3.248467	-0.223576	-3.171293	

H	-5.584299	-0.387730	-4.059850	
H	-7.120052	0.653275	-0.168798	
H	-4.776690	0.806177	0.703633	
O	-2.301099	0.614199	0.573981	
C	-2.505820	0.357344	-0.656460	
O	-1.508979	0.113087	-1.406706	
H	-7.513423	0.047112	-2.549687	
P	-0.512210	-2.040146	0.765857	
P	0.449252	2.421731	0.391868	
C	0.344273	-3.254379	-0.287082	
C	0.789888	-4.493219	0.190343	
C	0.589305	-2.901543	-1.621383	
C	1.486073	-5.359379	-0.649567	
H	0.598738	-4.786587	1.226884	
C	1.284237	-3.772861	-2.459164	
H	0.258194	-1.925635	-1.988312	
C	1.738166	-4.997912	-1.973673	
H	1.837388	-6.320682	-0.267184	
H	1.488654	-3.481776	-3.492122	
H	2.294887	-5.673609	-2.627255	
C	-2.258479	-2.565881	0.784492	
C	-2.831858	-3.188458	-0.332638	
C	-3.094517	-2.142849	1.829093	
C	-4.208928	-3.399803	-0.393910	
H	-2.196505	-3.502276	-1.166293	
C	-4.466761	-2.366891	1.770922	
H	-2.671339	-1.604196	2.682985	
C	-5.028475	-2.993384	0.657173	
H	-4.643561	-3.880021	-1.273867	
H	-5.105527	-2.033558	2.592573	
H	-6.108130	-3.152315	0.604045	
C	-0.517643	3.809994	-0.288291	
C	-0.468938	5.104984	0.247346	
C	-1.341765	3.555623	-1.392860	
C	-1.238334	6.124776	-0.307979	
H	0.180920	5.322551	1.100479	
C	-2.108258	4.579470	-1.948954	
H	-1.378019	2.545874	-1.813103	
C	-2.059599	5.862325	-1.405903	
H	-1.195965	7.130898	0.115990	
H	-2.751031	4.369762	-2.807067	
H	-2.663950	6.663221	-1.838415	
C	2.177021	2.788057	-0.064232	
C	2.513643	3.663585	-1.103182	
C	3.196312	2.078449	0.590303	
C	3.848219	3.833975	-1.473933	
H	1.730043	4.215916	-1.629674	
C	4.525811	2.253763	0.219560	
H	2.947136	1.358416	1.377465	
C	4.854959	3.131216	-0.815077	
H	4.099831	4.519985	-2.286382	
H	5.307398	1.683341	0.727011	
H	5.898269	3.258956	-1.112873	
C	0.687990	1.418244	2.965445	
C	0.511249	-0.917765	3.083243	

C	1.155469	1.473025	4.275322	
C	0.946461	-0.893751	4.405045	
C	1.303990	0.304113	5.011830	
N	0.416358	0.229077	2.341350	
H	1.013661	-1.839228	4.946519	
H	1.670668	0.328040	6.039354	
H	1.382102	2.447674	4.711249	
C	5.711492	-2.510948	-1.428101	
C	5.876700	-1.786933	-2.610022	
C	4.962793	-0.786600	-2.947268	
C	3.881481	-0.517665	-2.111735	
C	3.712143	-1.239490	-0.923454	
C	4.637799	-2.233107	-0.585675	
H	6.426209	-3.294585	-1.163461	
H	6.721436	-2.001647	-3.269806	
H	5.095118	-0.214982	-3.869633	
H	3.156009	0.260621	-2.359698	
H	4.484638	-2.781729	0.346808	
C	2.550926	-0.984241	-0.009615	
O	2.511604	-1.501851	1.111510	
O	1.645993	-0.219159	-0.514419	
C	0.394503	2.682321	2.221023	
H	-0.654157	2.967524	2.422774	
H	1.025123	3.510389	2.579061	
C	0.127666	-2.236979	2.478369	
H	1.024572	-2.870817	2.426271	
H	-0.599984	-2.752592	3.126392	

Compound mer-I-TS1-2

Ru	-0.055604	0.491535	-0.260566	
O	-3.012704	1.982766	-2.222116	
O	-1.489246	2.017099	-0.589389	
C	-2.701269	1.873552	-1.042324	
P	-1.387981	-1.407011	-0.070369	
P	1.452225	2.249275	0.023364	
C	3.160012	1.729014	0.368971	
C	3.403446	0.936248	1.500819	
C	4.193286	1.926588	-0.556820	
C	4.657828	0.370419	1.709950	
H	2.596382	0.716863	2.206904	
C	5.449675	1.361350	-0.341478	
H	4.015325	2.519650	-1.458264	
C	5.685016	0.582634	0.790162	
H	4.825625	-0.258774	2.587057	
H	6.246788	1.523834	-1.070761	
H	6.665995	0.129672	0.950190	
C	1.559339	3.754090	-0.997259	
C	2.535392	4.734355	-0.757408	
C	0.607724	3.956657	-2.007294	
C	2.564395	5.896371	-1.523979	
H	3.279742	4.584437	0.030931	
C	0.643515	5.124016	-2.770150	
H	-0.178912	3.213539	-2.169064	
C	1.619259	6.090373	-2.533009	

H	3.327077	6.654862	-1.332408	
H	-0.102739	5.277227	-3.552742	
H	1.643864	7.002567	-3.134045	
C	-0.608829	-2.980779	-0.611407	
C	0.101742	-2.981561	-1.818353	
C	-0.698899	-4.170367	0.120964	
C	0.726310	-4.141157	-2.273140	
H	0.195564	-2.055194	-2.392285	
C	-0.071214	-5.328857	-0.332288	
H	-1.257898	-4.203371	1.060450	
C	0.648604	-5.315257	-1.526719	
H	1.294966	-4.119743	-3.205648	
H	-0.140996	-6.247088	0.255591	
H	1.153347	-6.220009	-1.873122	
C	-3.070573	-1.622104	-0.765158	
C	-4.109213	-2.277846	-0.092305	
C	-3.288413	-1.161755	-2.070837	
C	-5.344842	-2.458587	-0.710317	
H	-3.963098	-2.660640	0.921880	
C	-4.522588	-1.347333	-2.688199	
H	-2.496731	-0.624837	-2.601091	
C	-5.553829	-1.994129	-2.008671	
H	-6.149711	-2.965281	-0.172315	
H	-4.681114	-0.965136	-3.699012	
H	-6.525098	-2.133167	-2.489518	
N	-0.287834	0.617612	1.734105	
C	0.167162	1.723907	2.406533	
C	-0.940436	-0.347030	2.450177	
C	-1.080955	-0.250904	3.831410	
C	0.058170	1.834543	3.789477	
C	-0.564598	0.834776	4.525324	
H	-1.606718	-1.053529	4.351633	
H	-0.659066	0.908379	5.609866	
H	0.455942	2.728575	4.272365	
C	-3.760980	1.568925	-0.011643	
C	-3.485717	1.574432	1.360922	
C	-5.055583	1.249535	-0.439588	
C	-4.470947	1.227924	2.285313	
H	-2.491882	1.875454	1.696285	
C	-6.040690	0.901853	0.479414	
H	-5.257144	1.270547	-1.513097	
C	-5.748322	0.879847	1.845180	
H	-4.242172	1.238492	3.355006	
H	-7.043554	0.639831	0.131419	
H	-6.521249	0.604158	2.567362	
C	4.434076	-4.464821	0.510586	
C	5.121275	-4.264066	-0.687559	
C	4.777512	-3.194398	-1.516602	
C	3.744815	-2.333347	-1.153743	
C	3.048910	-2.532213	0.045083	
C	3.405407	-3.600391	0.875719	
H	4.702647	-5.301705	1.160380	
H	5.928646	-4.942070	-0.976167	
H	5.318237	-3.034528	-2.453046	
H	3.458254	-1.496980	-1.795075	

H	2.845893	-3.735882	1.804212	
C	1.908750	-1.651247	0.453794	
O	1.349514	-1.810861	1.541930	
O	1.576254	-0.765210	-0.427443	
C	-1.547653	-1.524617	1.756198	
H	-1.033347	-2.430870	2.106464	
H	-2.603170	-1.604934	2.060635	
C	0.739853	2.848670	1.610252	
H	-0.089046	3.497068	1.274862	
H	1.421035	3.469578	2.211576	

Compound mer-I-2

Ru	-0.178907	-0.312350	-0.288575	
C	-3.564256	-1.481430	0.019350	
C	-4.828098	-0.877962	-0.007275	
C	-5.540132	-0.676304	1.172503	
C	-5.019315	-1.120774	2.391079	
C	-3.782918	-1.767561	2.421623	
C	-3.056363	-1.932039	1.243269	
H	-5.226875	-0.554873	-0.972987	
H	-6.512161	-0.176744	1.143389	
H	-3.376377	-2.133264	3.368501	
H	-2.074771	-2.412263	1.268144	
O	-1.512205	-1.601584	-1.192673	
C	-2.811692	-1.650564	-1.276185	
O	-3.426053	-1.821544	-2.317866	
H	-5.583755	-0.973143	3.315283	
P	1.346782	-2.041374	0.018336	
P	-1.571063	1.552000	-0.155756	
C	3.091301	-1.711798	-0.409179	
C	4.168549	-2.173239	0.356964	
C	3.349817	-0.958459	-1.561625	
C	5.477083	-1.872860	-0.014031	
H	3.992509	-2.772215	1.254927	
C	4.659776	-0.659164	-1.932762	
H	2.515128	-0.576895	-2.156396	
C	5.724817	-1.111096	-1.156730	
H	6.309022	-2.231993	0.596280	
H	4.845652	-0.052637	-2.822086	
H	6.751114	-0.863973	-1.437847	
C	1.051812	-3.719690	-0.642992	
C	1.983003	-4.392387	-1.445550	
C	-0.188786	-4.325479	-0.390354	
C	1.685487	-5.652052	-1.964994	
H	2.950578	-3.934205	-1.665565	
C	-0.480507	-5.584215	-0.905773	
H	-0.940116	-3.797913	0.202396	
C	0.456960	-6.251270	-1.695243	
H	2.422522	-6.167223	-2.585450	
H	-1.451888	-6.040037	-0.702163	
H	0.225160	-7.236714	-2.105731	
C	-3.086593	1.824925	-1.129411	
C	-4.146112	2.603664	-0.638341	

C	-3.202491	1.221788	-2.386143	
C	-5.307702	2.758140	-1.388656	
H	-4.064586	3.090202	0.338533	
C	-4.368504	1.376627	-3.135927	
H	-2.393640	0.594016	-2.769164	
C	-5.420779	2.140366	-2.637157	
H	-6.131494	3.360525	-0.998405	
H	-4.456834	0.872773	-4.100357	
H	-6.338301	2.253569	-3.219533	
C	-0.740309	3.177750	-0.152211	
C	-0.893948	4.086573	-1.205615	
C	0.151497	3.480416	0.887779	
C	-0.175054	5.282493	-1.212714	
H	-1.583175	3.862553	-2.025007	
C	0.866358	4.674036	0.877886	
H	0.305234	2.767074	1.704717	
C	0.705194	5.577973	-0.173562	
H	-0.306511	5.986942	-2.037478	
H	1.566682	4.891905	1.687629	
H	1.271505	6.512133	-0.183241	
C	-1.232134	0.495477	2.378379	
C	0.348293	-1.235497	2.492130	
C	-1.305768	0.543222	3.767708	
C	0.264696	-1.232980	3.880505	
C	-0.548965	-0.323575	4.542766	
N	-0.379426	-0.360949	1.728741	
H	0.872302	-1.951358	4.433587	
H	-0.599819	-0.299438	5.632439	
H	-1.989503	1.260918	4.224432	
C	5.752323	2.755399	0.640808	
C	5.673097	3.595131	-0.471359	
C	4.500799	3.639182	-1.228879	
C	3.415904	2.837049	-0.883751	
C	3.491555	1.988812	0.228421	
C	4.664206	1.960338	0.991581	
H	6.668894	2.722074	1.235433	
H	6.526306	4.220266	-0.747223	
H	4.435385	4.302178	-2.095559	
H	2.493130	2.856504	-1.468390	
H	4.699508	1.289674	1.853285	
C	2.362827	1.075248	0.600961	
O	2.412642	0.408390	1.638180	
O	1.402353	1.046053	-0.262508	
C	-2.156284	1.353026	1.576476	
H	-3.136609	0.845344	1.508591	
H	-2.337460	2.313171	2.083493	
C	1.245091	-2.244818	1.844888	
H	2.246802	-2.160750	2.290341	
H	0.882241	-3.260580	2.075610	

Compound mer-I-3

Ru	-0.034130	0.213899	0.169894	
P	0.827862	2.377523	0.261652	
P	-0.639015	-2.008830	0.534463	

C	-2.316538	-2.663270	0.239602	
C	-3.176714	-1.975497	-0.622609	
C	-2.764881	-3.832848	0.868707	
C	-4.473055	-2.439794	-0.841375	
H	-2.837189	-1.053629	-1.101822	
C	-4.060654	-4.294126	0.649994	
H	-2.096805	-4.390332	1.533091	
C	-4.917653	-3.595891	-0.203300	
H	-5.140495	-1.878549	-1.501277	
H	-4.405030	-5.203418	1.148492	
H	-5.936134	-3.955860	-0.367456	
C	0.451123	-3.299523	-0.165087	
C	1.763433	-3.440609	0.311986	
C	0.040527	-4.075662	-1.258488	
C	2.650145	-4.319088	-0.305986	
H	2.109660	-2.832966	1.152190	
C	0.927248	-4.961122	-1.868162	
H	-0.980404	-3.980267	-1.640354	
C	2.235586	-5.078598	-1.399709	
H	3.676452	-4.395848	0.062918	
H	0.593965	-5.560490	-2.718904	
H	2.933089	-5.763572	-1.887171	
C	2.626442	2.501190	0.012859	
C	3.529156	2.559403	1.082211	
C	3.126892	2.387530	-1.293523	
C	4.903194	2.512721	0.849500	
H	3.166938	2.622225	2.111889	
C	4.499262	2.345463	-1.522172	
H	2.437218	2.291844	-2.137402	
C	5.390759	2.405154	-0.451130	
H	5.596037	2.544977	1.693634	
H	4.872460	2.237465	-2.543070	
H	6.466959	2.346475	-0.629848	
C	0.101478	3.863561	-0.515134	
C	0.862170	4.883222	-1.101720	
C	-1.300301	3.964166	-0.516958	
C	0.230189	5.984734	-1.678895	
H	1.953474	4.821243	-1.106240	
C	-1.923818	5.070705	-1.087559	
H	-1.895820	3.155896	-0.079407	
C	-1.160286	6.082098	-1.672368	
H	0.832249	6.774461	-2.134426	
H	-3.014758	5.138635	-1.080138	
H	-1.650337	6.947016	-2.125458	
O	1.960790	-0.460457	0.211671	
C	2.677384	-0.657054	-0.841971	
O	2.294499	-0.550503	-2.008923	
H	-3.529070	-1.216618	-4.640101	
C	-2.723490	-0.851753	-3.997576	
C	-1.609222	-1.656261	-3.752002	
C	-2.808072	0.423410	-3.433523	
C	-0.582561	-1.191980	-2.931220	
H	-1.538252	-2.647945	-4.206973	
C	-1.786618	0.889128	-2.606752	
H	-3.675494	1.056259	-3.638949	

C	-0.687291	0.069793	-2.340353	
H	0.320824	-1.777937	-2.750028	
H	-1.844913	1.881460	-2.154755	
H	0.228659	0.470999	-1.838017	
C	4.102526	-1.026973	-0.540613	
C	4.965976	-1.318327	-1.602404	
C	4.591477	-1.071785	0.771051	
C	6.296384	-1.650462	-1.359943	
H	4.560664	-1.272137	-2.616140	
C	5.923080	-1.402295	1.014727	
H	3.911188	-0.829927	1.592570	
C	6.778171	-1.692646	-0.049993	
H	6.964536	-1.878858	-2.194457	
H	6.300394	-1.432065	2.040447	
H	7.822479	-1.952659	0.141692	
C	0.692798	1.380642	2.816665	
C	0.270633	-0.920643	2.928168	
C	1.193346	1.380588	4.115804	
C	0.771242	-0.960539	4.229037	
C	1.258712	0.191274	4.831409	
H	1.521444	2.324613	4.554620	
H	1.660381	0.167503	5.845970	
H	0.757057	-1.911754	4.763847	
N	0.289698	0.231769	2.202802	
C	-6.617309	0.576892	1.516691	
C	-6.994584	1.334618	0.406601	
C	-6.017937	1.844771	-0.450367	
C	-4.670159	1.596195	-0.199020	
C	-4.283965	0.837100	0.913338	
C	-5.270316	0.330129	1.767418	
H	-7.380847	0.173077	2.186457	
H	-8.052040	1.525941	0.207123	
H	-6.311360	2.435122	-1.322514	
H	-3.897520	1.972491	-0.873779	
H	-4.947510	-0.274466	2.618131	
C	-2.847211	0.478142	1.171672	
O	-2.555139	-0.243317	2.128875	
O	-2.020924	0.938354	0.292725	
C	0.530231	2.655285	2.057283	
H	-0.532176	2.953672	2.102133	
H	1.110498	3.480290	2.496190	
C	-0.360841	-2.146676	2.351725	
H	0.215840	-3.046894	2.612884	
H	-1.355498	-2.249376	2.813741	

Compound mer-I-TS3-4

Ru	-0.064005	0.046665	0.125555	
P	0.617914	2.293023	0.357460	
P	-0.592827	-2.175077	0.500617	
C	-2.190453	-2.926439	0.031989	
C	-3.060501	-2.239336	-0.822136	
C	-2.568722	-4.179229	0.535432	
C	-4.294086	-2.794407	-1.160106	
H	-2.773792	-1.259316	-1.211986	

C	-3.801206	-4.731644	0.195541	
H	-1.891624	-4.731874	1.195206	
C	-4.666084	-4.038082	-0.652782	
H	-4.969066	-2.242260	-1.818853	
H	-4.088796	-5.707320	0.594663	
H	-5.634475	-4.470108	-0.916503	
C	0.632002	-3.442320	-0.014317	
C	1.890357	-3.470954	0.607711	
C	0.383215	-4.333648	-1.068271	
C	2.872479	-4.363463	0.184628	
H	2.110331	-2.776671	1.423598	
C	1.366680	-5.228274	-1.487979	
H	-0.591464	-4.330575	-1.565097	
C	2.614130	-5.243806	-0.866090	
H	3.848585	-4.366604	0.676239	
H	1.154455	-5.917698	-2.308573	
H	3.385176	-5.942423	-1.198911	
C	2.412315	2.576419	0.188612	
C	2.950252	2.753211	-1.095999	
C	3.286895	2.486218	1.279344	
C	4.325850	2.864961	-1.278638	
H	2.284057	2.783651	-1.963994	
C	4.665152	2.591705	1.092903	
H	2.897207	2.314567	2.286866	
C	5.187478	2.785450	-0.184132	
H	4.728345	2.998075	-2.285604	
H	5.334996	2.510500	1.952374	
H	6.267934	2.856495	-0.330051	
C	-0.164576	3.815025	-0.305731	
C	0.548692	4.960520	-0.681917	
C	-1.566574	3.821342	-0.399521	
C	-0.128501	6.087489	-1.148915	
H	1.638693	4.981811	-0.606605	
C	-2.236814	4.951396	-0.860207	
H	-2.124043	2.921591	-0.121638	
C	-1.519289	6.086430	-1.239780	
H	0.438909	6.974870	-1.439640	
H	-3.327753	4.939309	-0.926991	
H	-2.044539	6.971413	-1.606715	
O	1.998468	-0.481944	0.263612	
C	2.696162	-0.416223	-0.785317	
O	2.204053	-0.128669	-1.920500	
H	-2.653623	-0.506796	-5.271787	
C	-2.029546	-0.389799	-4.382066	
C	-1.285116	-1.464025	-3.894412	
C	-1.945705	0.845278	-3.735584	
C	-0.501935	-1.304876	-2.753593	
H	-1.317299	-2.431864	-4.403337	
C	-1.151209	0.993374	-2.600344	
H	-2.503679	1.703569	-4.122022	
C	-0.437025	-0.087296	-2.039791	
H	0.102503	-2.150813	-2.409653	
H	-1.112156	1.972675	-2.115399	
H	0.957349	0.006913	-1.746058	
C	4.154905	-0.652578	-0.679805	

C	4.960451	-0.614192	-1.824595	
C	4.740465	-0.885180	0.571523	
C	6.335198	-0.804946	-1.717865	
H	4.488199	-0.427736	-2.791270	
C	6.114904	-1.075501	0.675526	
H	4.098996	-0.900598	1.456054	
C	6.914309	-1.034628	-0.468719	
H	6.960892	-0.775286	-2.613006	
H	6.569336	-1.253402	1.653217	
H	7.993815	-1.183487	-0.386215	
C	0.422345	1.219528	2.923605	
C	0.037558	-1.081887	2.992144	
C	0.830914	1.225686	4.256424	
C	0.443956	-1.128443	4.326808	
C	0.865189	0.030704	4.966267	
N	0.087279	0.072522	2.281180	
H	0.410504	-2.082117	4.856726	
H	1.192630	0.007513	6.007582	
H	1.108135	2.171374	4.726250	
C	-6.662148	0.936679	1.348846	
C	-6.959620	1.623116	0.170224	
C	-5.949364	1.879694	-0.758102	
C	-4.644593	1.460537	-0.505294	
C	-4.338059	0.777714	0.679875	
C	-5.359894	0.511366	1.598299	
H	-7.453439	0.728735	2.073690	
H	-7.982598	1.953015	-0.028359	
H	-6.183017	2.404774	-1.688067	
H	-3.846685	1.639179	-1.231592	
H	-5.101776	-0.040449	2.505038	
C	-2.947477	0.280731	0.965420	
O	-2.743277	-0.481575	1.913536	
O	-2.065638	0.705107	0.125740	
C	0.263807	2.493644	2.160841	
H	-0.805221	2.771375	2.184174	
H	0.812053	3.330141	2.620055	
C	-0.528310	-2.305459	2.346327	
H	0.003121	-3.211193	2.676013	
H	-1.574147	-2.395915	2.679573	

Compound mer-I-4

Ru	-0.048517	0.002718	0.031561	
P	0.673745	2.198286	-0.263137	
P	-0.673644	-2.168474	-0.432674	
C	0.177317	-3.638783	0.235276	
C	1.235609	-3.461397	1.136083	
C	-0.186049	-4.936076	-0.157644	
C	1.922665	-4.570527	1.630352	
H	1.521806	-2.449538	1.436817	
C	0.501597	-6.039306	0.340762	
H	-1.018607	-5.084610	-0.853282	
C	1.558059	-5.856100	1.235344	
H	2.749941	-4.423988	2.328526	
H	0.213464	-7.046673	0.030610	

H	2.098142	-6.722487	1.625035	
C	-2.453821	-2.557538	-0.259428	
C	-3.371362	-1.960540	-1.138721	
C	-2.947303	-3.306829	0.819674	
C	-4.743198	-2.106033	-0.942901	
H	-3.008542	-1.355134	-1.976833	
C	-4.320146	-3.447558	1.015896	
H	-2.249356	-3.788296	1.511246	
C	-5.221849	-2.845541	0.138496	
H	-5.442911	-1.623676	-1.630749	
H	-4.687259	-4.034173	1.861403	
H	-6.297590	-2.952088	0.296736	
C	0.198385	3.652496	0.742981	
C	-0.674764	3.467126	1.821856	
C	0.655284	4.945446	0.446383	
C	-1.091691	4.556233	2.587237	
H	-1.010771	2.455436	2.069100	
C	0.238369	6.031541	1.211951	
H	1.350824	5.100405	-0.384703	
C	-0.636875	5.837810	2.282457	
H	-1.768031	4.399205	3.430433	
H	0.599910	7.035035	0.974804	
H	-0.959750	6.690674	2.884319	
C	2.453370	2.430128	-0.577577	
C	3.305070	2.894773	0.434846	
C	3.009197	2.001088	-1.790814	
C	4.683082	2.934914	0.233422	
H	2.887072	3.228791	1.389709	
C	4.387905	2.043295	-1.987778	
H	2.370049	1.588905	-2.577338	
C	5.227848	2.507989	-0.977138	
H	5.336565	3.292981	1.032514	
H	4.808549	1.687905	-2.931392	
H	6.309865	2.522743	-1.127376	
O	-2.084119	0.713435	-0.146290	
C	-3.055293	0.740227	0.616170	
O	-2.983995	0.425503	1.892460	
H	0.696906	-0.653308	5.982400	
C	0.528622	-0.526218	4.910199	
C	-0.391541	-1.322302	4.235248	
C	1.241369	0.433405	4.184873	
C	-0.592698	-1.155354	2.860274	
H	-0.951551	-2.093006	4.773584	
C	1.022740	0.596335	2.819389	
H	1.979488	1.061976	4.692988	
C	0.090885	-0.183178	2.089384	
H	-1.308843	-1.828670	2.370814	
H	1.621299	1.345468	2.286962	
H	-2.056603	0.158777	2.112690	
C	-4.389539	1.126675	0.132812	
C	-5.506966	1.087141	0.978149	
C	-4.546636	1.493702	-1.212423	
C	-6.766292	1.406988	0.479192	
H	-5.377719	0.791657	2.020581	
C	-5.805556	1.818595	-1.703046	

H	-3.667589	1.503372	-1.862110	
C	-6.917994	1.773111	-0.858778	
H	-7.636787	1.370269	1.137767	
H	-5.925306	2.104871	-2.750239	
H	-7.907899	2.024169	-1.246897	
C	-0.282691	1.377966	-2.768961	
C	-0.450376	-0.946791	-2.934292	
C	-0.483934	1.522003	-4.142973	
C	-0.689203	-0.856051	-4.306129	
C	-0.692616	0.390313	-4.923477	
N	-0.248766	0.160493	-2.180427	
H	-0.851252	-1.769014	-4.882158	
H	-0.859082	0.478388	-5.999178	
H	-0.488166	2.520594	-4.584446	
C	6.462790	-1.422702	-1.089443	
C	6.900163	-1.123023	0.202381	
C	5.973447	-0.773559	1.185917	
C	4.615006	-0.716024	0.879812	
C	4.171171	-1.009397	-0.415671	
C	5.105271	-1.368386	-1.394135	
H	7.186618	-1.701101	-1.860120	
H	7.965605	-1.165610	0.443745	
H	6.314286	-0.542098	2.198625	
H	3.877270	-0.434573	1.635650	
H	4.732886	-1.592303	-2.396855	
C	2.718286	-0.912396	-0.795040	
O	2.354986	-1.193524	-1.940896	
O	1.970189	-0.505236	0.170558	
C	-0.141359	2.582787	-1.887502	
H	0.340032	3.418463	-2.420244	
H	-1.148755	2.936134	-1.604750	
C	-0.380384	-2.279776	-2.261181	
H	-1.038465	-3.014610	-2.751253	
H	0.658106	-2.637143	-2.352896	

Compound mer-I-5

Ru	-0.006256	-0.783507	0.240126	
P	2.287842	-0.663728	0.575668	
P	-2.273645	-0.604026	0.542023	
C	-3.228026	0.660168	-0.362027	
C	-2.738301	1.092106	-1.601760	
C	-4.405304	1.222586	0.148164	
C	-3.411620	2.087093	-2.310170	
H	-1.811403	0.660908	-1.993681	
C	-5.072433	2.217929	-0.561647	
H	-4.807753	0.884742	1.108066	
C	-4.572862	2.655036	-1.789481	
H	-3.013814	2.429455	-3.268305	
H	-5.986464	2.656481	-0.154078	
H	-5.092230	3.442529	-2.340715	
C	-3.210324	-2.153043	0.295997	
C	-3.043562	-3.208409	1.207240	
C	-3.940655	-2.382495	-0.878287	
C	-3.608481	-4.456972	0.958518	

H	-2.455906	-3.056489	2.119503	
C	-4.501587	-3.634001	-1.126215	
H	-4.064231	-1.577033	-1.607737	
C	-4.338973	-4.673150	-0.210532	
H	-3.474809	-5.266980	1.679551	
H	-5.069016	-3.798457	-2.045207	
H	-4.779088	-5.653131	-0.408392	
C	3.568132	-1.808799	-0.054133	
C	3.232663	-2.713076	-1.069855	
C	4.880101	-1.791889	0.444509	
C	4.194511	-3.589653	-1.574553	
H	2.215097	-2.723013	-1.472031	
C	5.834845	-2.672390	-0.056503	
H	5.160847	-1.074755	1.222484	
C	5.492134	-3.572672	-1.067899	
H	3.923147	-4.286226	-2.371086	
H	6.853502	-2.653471	0.338337	
H	6.243868	-4.259901	-1.463602	
C	3.022254	0.984282	0.297990	
C	3.833749	1.241584	-0.814067	
C	2.653300	2.048039	1.134365	
C	4.285710	2.536230	-1.069864	
H	4.114696	0.425673	-1.486739	
C	3.104345	3.339112	0.874801	
H	1.980815	1.872682	1.981526	
C	3.924754	3.585770	-0.226580	
H	4.922768	2.724317	-1.937508	
H	2.795754	4.161330	1.525018	
H	4.271077	4.600932	-0.434046	
H	0.370465	-2.781468	-5.355576	
C	0.269448	-2.368449	-4.348768	
C	-0.343513	-3.109878	-3.338141	
C	0.738281	-1.084259	-4.058232	
C	-0.477183	-2.572354	-2.054891	
H	-0.733025	-4.110535	-3.550773	
C	0.611877	-0.556000	-2.773344	
H	1.213725	-0.490010	-4.845212	
C	0.018880	-1.291625	-1.727681	
H	-0.976074	-3.183340	-1.287350	
H	0.992607	0.449872	-2.562937	
C	1.143592	-0.502394	3.148406	
C	-1.180650	-0.240555	3.106649	
C	1.181478	-0.222793	4.514214	
C	-1.196860	0.012709	4.478315	
C	-0.004333	0.039329	5.191751	
H	2.140099	-0.224646	5.036693	
H	0.001087	0.257584	6.261551	
H	-2.150374	0.210285	4.972060	
N	-0.019954	-0.488260	2.449566	
C	-0.893360	5.835202	-0.390570	
C	-0.068097	6.010919	-1.502554	
C	0.636971	4.924752	-2.024205	
C	0.515319	3.666530	-1.440019	
C	-0.306356	3.486071	-0.320472	
C	-1.008960	4.579128	0.199475	

H	-1.448192	6.683927	0.017499	
H	0.025809	6.997290	-1.964179	
H	1.287335	5.061111	-2.892257	
H	1.067602	2.810287	-1.833307	
H	-1.645617	4.412887	1.071531	
C	-0.462574	2.149985	0.341939	
O	-1.092413	2.039599	1.395506	
O	0.100430	1.186747	-0.310860	
C	2.399681	-0.886420	2.420907	
H	3.276869	-0.380392	2.854317	
H	2.574165	-1.967145	2.568443	
C	-2.475441	-0.223710	2.344623	
H	-3.203893	-0.904711	2.815456	
H	-2.897018	0.789609	2.415147	

Compound mer-I-6

Ru	-0.353010	-0.433087	0.126869	
P	1.591803	-1.630774	0.545322	
P	-2.169516	0.939753	0.411624	
C	-2.422247	2.462214	-0.559061	
C	-1.605923	2.689592	-1.674306	
C	-3.403341	3.403856	-0.213982	
C	-1.765606	3.853422	-2.427218	
H	-0.841592	1.952323	-1.937575	
C	-3.558466	4.562746	-0.969349	
H	-4.054815	3.227222	0.648062	
C	-2.737135	4.788481	-2.076081	
H	-1.122389	4.028287	-3.292580	
H	-4.322852	5.293846	-0.695365	
H	-2.858237	5.699721	-2.666854	
C	-3.811833	0.132355	0.409784	
C	-4.198898	-0.660927	1.502549	
C	-4.639732	0.169595	-0.722679	
C	-5.388888	-1.386128	1.468344	
H	-3.559463	-0.715879	2.390726	
C	-5.827873	-0.558726	-0.754628	
H	-4.349320	0.776295	-1.585859	
C	-6.206733	-1.336836	0.339111	
H	-5.679742	-1.992682	2.329537	
H	-6.463209	-0.516583	-1.642364	
H	-7.138242	-1.906388	0.311415	
C	2.070422	-3.226546	-0.212551	
C	1.270241	-3.762509	-1.230162	
C	3.211060	-3.929564	0.204672	
C	1.601571	-4.985408	-1.814743	
H	0.397146	-3.202831	-1.580084	
C	3.536690	-5.151647	-0.377901	
H	3.855466	-3.510413	0.984250	
C	2.731153	-5.680971	-1.388324	
H	0.976599	-5.389082	-2.614549	
H	4.426412	-5.692562	-0.046663	
H	2.991653	-6.637137	-1.848526	
C	3.135793	-0.663654	0.566935	
C	4.007526	-0.687287	-0.531185	

C	3.382271	0.234695	1.614241	
C	5.107236	0.167306	-0.574390	
H	3.821960	-1.377978	-1.359747	
C	4.484204	1.086008	1.566903	
H	2.688976	0.306003	2.457872	
C	5.347330	1.056537	0.472774	
H	5.776334	0.144424	-1.437897	
H	4.654458	1.793745	2.381644	
H	6.199692	1.738536	0.428855	
O	-1.628492	-2.338124	0.383971	
C	-2.480018	-2.953725	-0.128611	
O	-3.320440	-3.605487	-0.587467	
H	-0.551309	-1.652983	-5.740211	
C	-0.526803	-1.390271	-4.679689	
C	-1.679888	-1.473408	-3.901350	
C	0.657406	-0.948889	-4.082310	
C	-1.639910	-1.134627	-2.544705	
H	-2.624301	-1.793550	-4.352799	
C	0.688726	-0.622005	-2.727660	
H	1.569782	-0.866156	-4.681825	
C	-0.452545	-0.724602	-1.901071	
H	-2.584578	-1.175110	-1.983359	
H	1.632356	-0.281690	-2.283961	
C	0.494277	-1.082612	3.069969	
C	-1.124819	0.603256	2.986995	
C	0.551274	-1.002761	4.461625	
C	-1.133100	0.694945	4.378810	
C	-0.276704	-0.105511	5.127678	
H	1.234422	-1.653783	5.010723	
H	-0.255052	-0.030756	6.216822	
H	-1.793933	1.416287	4.863310	
N	-0.322779	-0.281166	2.344852	
C	3.773569	4.888787	0.131483	
C	4.229459	4.721862	-1.177671	
C	3.686035	3.717090	-1.979574	
C	2.697159	2.875767	-1.473679	
C	2.241191	3.033591	-0.159150	
C	2.782303	4.050929	0.635309	
H	4.194233	5.678555	0.759578	
H	5.007275	5.379340	-1.574903	
H	4.038288	3.588175	-3.006395	
H	2.268245	2.079811	-2.087085	
H	2.408916	4.154442	1.657039	
C	1.213219	2.114749	0.441385	
O	0.802698	2.300777	1.588906	
O	0.868411	1.158917	-0.353603	
C	-1.975782	1.520469	2.163168	
H	-2.942398	1.718739	2.653549	
H	-1.439071	2.479352	2.083904	
C	1.311052	-2.096910	2.324390	
H	2.245310	-2.331873	2.858967	
H	0.743604	-3.043385	2.272911	

Compound mer-I-TS6-1

Ru	0.290368	-0.530053	-0.007234	
P	2.493633	0.245457	0.240359	
P	-1.849975	-1.379324	0.414288	
C	-3.353692	-0.375133	0.175860	
C	-3.274908	0.780188	-0.610168	
C	-4.573704	-0.718657	0.773170	
C	-4.398532	1.584587	-0.790226	
H	-2.319503	1.063560	-1.062289	
C	-5.695210	0.087781	0.592859	
H	-4.651720	-1.625987	1.381132	
C	-5.608133	1.241338	-0.188307	
H	-4.319162	2.491765	-1.394841	
H	-6.642066	-0.184232	1.065437	
H	-6.487432	1.875436	-0.324446	
C	-2.290161	-3.006553	-0.302244	
C	-1.450360	-4.095473	-0.025134	
C	-3.378850	-3.192360	-1.164542	
C	-1.706054	-5.345931	-0.579984	
H	-0.575300	-3.955855	0.616818	
C	-3.631160	-4.445816	-1.721578	
H	-4.031833	-2.349910	-1.409484	
C	-2.798476	-5.524756	-1.429458	
H	-1.041578	-6.183720	-0.356887	
H	-4.485360	-4.577763	-2.389950	
H	-2.996779	-6.505298	-1.868352	
C	3.957401	-0.846437	0.154054	
C	3.783027	-2.235241	0.111078	
C	5.255431	-0.318581	0.227315	
C	4.892614	-3.079941	0.136056	
H	2.775860	-2.653428	0.036703	
C	6.359654	-1.166623	0.249868	
H	5.404282	0.765137	0.260714	
C	6.179285	-2.549722	0.204089	
H	4.747432	-4.161669	0.092581	
H	7.366424	-0.745370	0.301912	
H	7.046365	-3.214399	0.217884	
C	2.988094	1.769157	-0.614932	
C	3.672386	1.664068	-1.837800	
C	2.521981	3.025643	-0.200303	
C	3.899666	2.797056	-2.614616	
H	4.004821	0.684731	-2.192035	
C	2.753271	4.155500	-0.982558	
H	1.946230	3.128575	0.722062	
C	3.441742	4.044866	-2.190240	
H	4.430273	2.700964	-3.564488	
H	2.382627	5.127005	-0.645681	
H	3.617944	4.931397	-2.803915	
O	0.816111	-2.371217	-1.071506	
C	1.187228	-1.420023	-1.812851	
O	2.105851	-1.195581	-2.560774	
H	-2.400736	1.398838	-4.911625	
C	-1.782993	0.936223	-4.137879	
C	-1.984330	-0.397006	-3.782316	
C	-0.768513	1.672268	-3.515509	
C	-1.209300	-0.973832	-2.778295	

H	-2.756122	-0.990261	-4.280639	
C	0.030804	1.083186	-2.542465	
H	-0.593500	2.713176	-3.802051	
C	-0.211754	-0.237016	-2.111449	
H	-1.358013	-2.023429	-2.510479	
H	0.828964	1.664840	-2.075848	
C	1.584078	-0.338896	2.769662	
C	-0.438837	-1.503751	2.836924	
C	1.861536	-0.677906	4.091537	
C	-0.205314	-1.868760	4.163457	
C	0.971207	-1.483915	4.792800	
H	2.765836	-0.289808	4.562833	
H	1.174183	-1.774566	5.825339	
H	-0.968167	-2.439687	4.695845	
N	0.493194	-0.828068	2.121446	
C	-2.685096	5.168719	2.064732	
C	-2.217859	5.969806	1.021162	
C	-1.361964	5.429896	0.059800	
C	-0.968559	4.095976	0.144717	
C	-1.427984	3.289031	1.194359	
C	-2.295455	3.834541	2.147886	
H	-3.360920	5.588439	2.814160	
H	-2.526447	7.016150	0.953781	
H	-1.003648	6.052753	-0.764244	
H	-0.308737	3.656201	-0.607241	
H	-2.657619	3.181201	2.944928	
C	-1.058773	1.836134	1.289145	
O	-1.605010	1.107816	2.120856	
O	-0.177520	1.467377	0.418931	
C	2.420205	0.658711	2.034197	
H	1.906444	1.632173	2.107174	
H	3.415253	0.777958	2.486246	
C	-1.773312	-1.782553	2.220760	
H	-2.086167	-2.822275	2.403175	
H	-2.502983	-1.131707	2.728380	

Optimized with the M06-L DFT functional, def2-SVP basis set in gas phase for 298.15 K and depicted in Figure 1 of the main text.

Compound fac-I-1

Ru	0.437754	-0.656467	0.218885	
C	1.425791	3.387415	-0.988063	
C	2.763390	3.499550	-0.586921	
C	3.454512	4.695410	-0.767191	
C	2.817242	5.791193	-1.351606	
C	1.485017	5.686428	-1.754533	
C	0.793936	4.491364	-1.572333	
H	3.247576	2.631964	-0.133499	
H	4.497993	4.775564	-0.451650	

H	0.984226	6.543362	-2.212450	
H	-0.249637	4.383217	-1.875684	
O	-0.542817	2.061769	-1.112240	
C	0.653132	2.114089	-0.795747	
O	1.345783	1.147604	-0.296134	
H	3.360302	6.729178	-1.493362	
P	-0.896563	-0.922679	-1.553999	
P	-0.902115	0.117241	1.839698	
C	-0.217347	-0.527336	-3.204846	
C	-0.956836	-0.775797	-4.370640	
C	1.089023	-0.033951	-3.311338	
C	-0.401443	-0.523594	-5.622949	
H	-1.977887	-1.163392	-4.300866	
C	1.637897	0.221090	-4.567540	
H	1.672586	0.147612	-2.405664	
C	0.896120	-0.020662	-5.722628	
H	-0.986249	-0.718091	-6.525232	
H	2.653884	0.615661	-4.640565	
H	1.328916	0.183222	-6.705054	
C	-2.673610	-0.554358	-1.717772	
C	-3.083802	0.613292	-2.378262	
C	-3.641533	-1.394230	-1.149696	
C	-4.439708	0.901303	-2.512378	
H	-2.330629	1.294968	-2.781470	
C	-4.996718	-1.094642	-1.275844	
H	-3.341099	-2.293954	-0.602739	
C	-5.398867	0.045373	-1.970213	
H	-4.749381	1.805839	-3.041786	
H	-5.741503	-1.757451	-0.828557	
H	-6.462202	0.274514	-2.076813	
C	-2.705120	0.338230	1.759144	
C	-3.614834	-0.453382	2.470402	
C	-3.183149	1.373256	0.938431	
C	-4.984482	-0.199700	2.383404	
H	-3.262718	-1.270011	3.106352	
C	-4.548394	1.631510	0.870924	
H	-2.471947	1.962802	0.348099	
C	-5.450930	0.848957	1.593927	
H	-5.687578	-0.820350	2.944255	
H	-4.913157	2.442189	0.235701	
H	-6.523057	1.052285	1.532770	
C	-0.322536	1.549091	2.811798	
C	-1.189568	2.334817	3.584590	
C	1.044425	1.864766	2.769484	
C	-0.695400	3.419943	4.305789	
H	-2.257952	2.104125	3.619045	
C	1.529313	2.952851	3.491833	
H	1.719809	1.263027	2.155433	
C	0.663068	3.731558	4.258761	
H	-1.378009	4.028962	4.903171	
H	2.592352	3.200425	3.444014	
H	1.046474	4.588963	4.817096	
C	-0.860843	-2.571454	2.099582	
C	-0.945212	-3.283420	-0.146195	

C	-1.628335	-4.440229	0.224223	
C	-1.897865	-4.677707	1.570841	
N	-0.488866	-2.417187	0.798546	
H	-1.968022	-5.131872	-0.548980	
H	-2.422648	-5.584253	1.878484	
H	-1.824001	-3.819148	3.562407	
C	6.256623	-2.846419	-0.431737	
C	6.939022	-2.693187	0.776453	
C	6.287770	-2.143591	1.882152	
C	4.956966	-1.748530	1.781183	
C	4.267279	-1.902165	0.571858	
C	4.925771	-2.452409	-0.535124	
H	6.768087	-3.274440	-1.297159	
H	7.984212	-3.002122	0.856314	
H	6.823287	-2.022160	2.826747	
H	4.429316	-1.313882	2.632618	
H	4.374413	-2.560009	-1.471364	
C	2.850086	-1.480070	0.461671	
O	2.228221	-1.626209	-0.636479	
O	2.256171	-0.974045	1.464898	
C	-0.776392	-2.809915	-1.549034	
H	0.257719	-2.977233	-1.896727	
H	-1.451885	-3.326804	-2.248556	
C	-0.607221	-1.372530	2.950265	
H	-1.170488	-1.393268	3.895451	
H	0.463796	-1.278761	3.199216	

Compound fac-I-TS1-2

Ru	0.337760	-0.134811	-0.806263	
P	-1.876786	-0.226104	-1.325153	
P	0.502123	-1.000779	1.204883	
C	-2.715412	1.209193	-2.094167	
C	-1.950669	2.325402	-2.461531	
C	-4.095892	1.211922	-2.344727	
C	-2.557317	3.423932	-3.068821	
H	-0.879648	2.345668	-2.241575	
C	-4.696171	2.310087	-2.955978	
H	-4.707687	0.353069	-2.052894	
C	-3.928634	3.417947	-3.317533	
H	-1.953219	4.294226	-3.335682	
H	-5.772150	2.303475	-3.145539	
H	-4.403937	4.282026	-3.787661	
C	-3.210964	-0.995585	-0.354450	
C	-3.641654	-0.299946	0.786968	
C	-3.827568	-2.204644	-0.697228	
C	-4.701150	-0.791077	1.542512	
H	-3.130912	0.624958	1.078171	
C	-4.880432	-2.699139	0.074392	
H	-3.498109	-2.768557	-1.574159	
C	-5.325809	-1.987939	1.186135	
H	-5.034618	-0.241138	2.425844	
H	-5.359441	-3.641175	-0.203381	
H	-6.156203	-2.371503	1.784159	

C	-1.338463	-0.691187	3.283788	
C	-1.507395	-2.771681	2.056978	
C	-2.365579	-1.110925	4.125083	
H	-0.882566	0.293065	3.414234	
C	-2.541819	-3.181227	2.895748	
H	-1.184713	-3.430534	1.244445	
C	-2.962584	-2.357969	3.939333	
H	-2.703714	-0.456033	4.931799	
H	-3.019985	-4.149902	2.732114	
H	-3.768255	-2.684469	4.601779	
C	1.665932	-0.229125	2.377899	
C	1.896504	-0.834409	3.622892	
C	2.370489	0.928873	2.030755	
C	2.821552	-0.286594	4.508090	
H	1.345625	-1.736684	3.906747	
C	3.289979	1.475306	2.925252	
H	2.201443	1.388679	1.055421	
C	3.517837	0.871468	4.160381	
H	2.996197	-0.764680	5.474751	
H	3.832942	2.382823	2.650497	
H	4.240051	1.303547	4.857182	
C	0.712159	-3.100378	-0.531068	
C	-0.760906	-2.513034	-2.263144	
C	0.573914	-4.450322	-0.839164	
C	-0.933139	-3.851291	-2.609102	
C	-0.223629	-4.829657	-1.917513	
N	0.120105	-2.150905	-1.297997	
H	-1.634087	-4.115469	-3.403393	
H	-0.329383	-5.882947	-2.184067	
H	1.077618	-5.195617	-0.221157	
C	6.532030	0.659653	-0.582055	
C	7.409520	-0.151387	-1.303054	
C	6.906877	-1.168597	-2.116420	
C	5.532745	-1.373334	-2.205834	
C	4.645747	-0.565277	-1.484350	
C	5.156897	0.454519	-0.672267	
H	6.924204	1.457685	0.053749	
H	8.488251	0.010209	-1.231764	
H	7.592747	-1.803725	-2.683036	
H	5.110429	-2.161496	-2.833398	
H	4.456961	1.082321	-0.117830	
C	3.168028	-0.830376	-1.594764	
O	2.437876	-0.034110	-0.874461	
O	2.757369	-1.743678	-2.307981	
C	0.533053	6.055850	-0.235704	
C	-0.193376	6.704606	0.764175	
C	-0.918400	5.956641	1.693204	
C	-0.917763	4.566338	1.620845	
C	-0.193858	3.907586	0.619844	
C	0.533870	4.664729	-0.307748	
H	1.104647	6.640119	-0.961346	
H	-0.192974	7.796148	0.820387	
H	-1.486530	6.462989	2.477688	
H	-1.476230	3.957255	2.334859	

C	-0.223674	2.408844	0.560989	
O	0.473588	1.897228	-0.399842	
O	-0.877210	1.765560	1.391130	
C	1.379216	-2.580410	0.697915	
H	1.438250	-3.342253	1.490877	
H	2.408262	-2.247630	0.483108	
C	-1.589175	-1.385370	-2.782885	
H	-1.027291	-0.768642	-3.506730	
H	-2.497790	-1.727567	-3.302778	

Compound fac-I-2

Ru	0.383408	-0.218969	-0.753424	
P	-1.756892	0.063156	-1.459625	
P	0.234983	-1.292573	1.159720	
C	-2.170224	1.721214	-2.114888	
C	-2.330364	2.770747	-1.196566	
C	-2.259635	2.002222	-3.484938	
C	-2.561612	4.069868	-1.638229	
H	-2.260694	2.572660	-0.123835	
C	-2.499224	3.304286	-3.924100	
H	-2.146788	1.208856	-4.227535	
C	-2.644865	4.340708	-3.004096	
H	-2.658936	4.875524	-0.906127	
H	-2.568146	3.507584	-4.995315	
H	-2.819655	5.361282	-3.351944	
C	-3.313628	-0.495201	-0.689681	
C	-3.661548	0.082578	0.541916	
C	-4.163404	-1.445344	-1.268627	
C	-4.867175	-0.250856	1.151129	
H	-2.966495	0.773923	1.032097	
C	-5.359271	-1.792803	-0.639371	
H	-3.903299	-1.920148	-2.218372	
C	-5.719449	-1.185888	0.561922	
H	-5.133360	0.208335	2.106085	
H	-6.016780	-2.534754	-1.098865	
H	-6.661832	-1.450972	1.047504	
C	-1.309553	-1.695389	2.037147	
C	-1.716472	-0.937934	3.144802	
C	-2.109537	-2.763920	1.606228	
C	-2.877344	-1.279353	3.834996	
H	-1.117476	-0.080044	3.458982	
C	-3.274944	-3.094046	2.293796	
H	-1.825667	-3.350675	0.726794	
C	-3.653386	-2.360876	3.417662	
H	-3.178894	-0.692491	4.706121	
H	-3.890047	-3.928109	1.947898	
H	-4.563565	-2.625066	3.961964	
C	1.402157	-0.816628	2.476829	
C	1.427867	-1.537288	3.680626	
C	2.327180	0.212619	2.266432	
C	2.367438	-1.228891	4.661359	
H	0.707570	-2.342579	3.855714	
C	3.264524	0.515363	3.253077	

C	3.286551	-0.200925	4.448443	
H	2.381322	-1.794502	5.595970	
H	3.984130	1.319234	3.081813	
H	4.022903	0.040511	5.218713	
C	0.289248	-3.238721	-0.745382	
C	-0.921302	-2.281040	-2.512612	
C	-0.043166	-4.517750	-1.184354	
C	-1.290756	-3.537964	-2.982965	
C	-0.804527	-4.674078	-2.339991	
N	-0.062965	-2.143204	-1.468104	
H	-1.969189	-3.615494	-3.834770	
H	-1.063171	-5.670446	-2.703356	
H	0.276865	-5.381537	-0.599256	
C	6.447408	0.952144	-0.936287	
C	7.412214	0.037546	-1.361263	
C	7.030770	-1.251224	-1.738622	
C	5.689889	-1.622503	-1.689452	
C	4.716279	-0.710965	-1.264449	
C	5.105370	0.580858	-0.888073	
H	6.745217	1.961846	-0.641990	
H	8.464768	0.330071	-1.398850	
H	7.785304	-1.968396	-2.071988	
H	5.361981	-2.624396	-1.976041	
H	4.336746	1.285257	-0.561929	
C	3.279017	-1.152100	-1.210461	
O	2.466216	-0.223573	-0.816694	
O	2.972771	-2.306334	-1.507793	
C	0.975550	5.867134	0.262181	
C	0.249792	6.497900	1.274372	
C	-0.522935	5.737352	2.153673	
C	-0.571699	4.352224	2.017483	
C	0.149578	3.713207	1.001653	
C	0.926481	4.481960	0.125738	
H	1.581822	6.461695	-0.425898	
H	0.287853	7.585226	1.379119	
H	-1.089137	6.229214	2.948772	
H	-1.171432	3.733582	2.689062	
H	1.481064	3.972586	-0.664760	
C	0.028654	2.226203	0.841755	
O	0.704838	1.734983	-0.137839	
O	-0.710781	1.580941	1.600076	
C	-1.513122	-0.995785	-2.988924	
H	-0.783903	-0.428535	-3.594166	
H	-2.399299	-1.151501	-3.623780	
C	0.895231	-2.945845	0.582335	
H	0.737895	-3.766026	1.300138	
H	1.980188	-2.792084	0.468818	

Compound fac-I-3

Ru	-0.231327	-0.084513	-0.517442	
P	1.934424	-0.750197	-0.761840	
P	-0.133009	1.916823	0.435080	
C	2.560599	-2.419653	-0.329900	
C	1.964579	-3.142087	0.709274	

C	3.656851	-2.974250	-1.006081	
C	2.445856	-4.403010	1.060245	
H	1.101898	-2.722258	1.227646	
C	4.129605	-4.238488	-0.662526	
H	4.154097	-2.411985	-1.802534	
C	3.524667	-4.955221	0.371957	
H	1.969227	-4.953556	1.875149	
H	4.980600	-4.664290	-1.199493	
H	3.900711	-5.944463	0.643485	
C	3.403307	0.258215	-0.354636	
C	3.718522	0.402168	1.005928	
C	4.234707	0.841904	-1.317538	
C	4.869127	1.083909	1.387241	
H	3.044837	-0.015938	1.762614	
C	5.381870	1.535343	-0.927810	
H	3.998626	0.758050	-2.382007	
C	5.706889	1.646046	0.421775	
H	5.108319	1.188580	2.448227	
H	6.027232	1.984215	-1.686962	
H	6.609256	2.182571	0.725412	
C	1.366670	2.753417	1.045071	
C	1.655378	2.753157	2.417492	
C	2.227366	3.421242	0.162885	
C	2.760929	3.450255	2.898115	
H	1.005674	2.202949	3.101911	
C	3.336870	4.109830	0.648951	
H	2.034306	3.411106	-0.914784	
C	3.597844	4.136714	2.018220	
H	2.969944	3.456887	3.970684	
H	4.000485	4.627272	-0.047994	
H	4.463474	4.684694	2.399010	
C	-1.394755	2.378474	1.674667	
C	-1.440272	3.702439	2.137113	
C	-2.344590	1.458310	2.130986	
C	-2.423402	4.098938	3.040836	
H	-0.698405	4.430685	1.794351	
C	-3.322752	1.859510	3.039222	
H	-2.323605	0.434521	1.757459	
C	-3.365790	3.176180	3.494548	
H	-2.450635	5.132684	3.393302	
H	-4.059355	1.133220	3.390928	
H	-4.135544	3.486035	4.205414	
C	0.024908	2.348139	-2.266259	
C	1.266155	0.517366	-3.054252	
C	0.408721	3.109744	-3.366875	
C	1.671350	1.238096	-4.175290	
C	1.199548	2.535386	-4.358882	
N	0.370268	1.037908	-2.175656	
H	2.374004	0.786099	-4.878126	
H	1.492061	3.112747	-5.238113	
H	0.096725	4.153641	-3.428062	
C	-6.386621	-0.523444	-0.240024	
C	-7.253855	-0.111436	-1.252859	
C	-6.747796	0.535868	-2.381396	
C	-5.380046	0.770218	-2.494634	

C	-4.503913	0.364716	-1.480990	
C	-5.018417	-0.285754	-0.352049	
H	-6.781435	-1.034128	0.642029	
H	-8.327286	-0.297158	-1.163412	
H	-7.425712	0.857740	-3.176130	
H	-4.955364	1.271922	-3.367277	
H	-4.326189	-0.605570	0.430588	
C	-3.029892	0.629851	-1.638972	
O	-2.328615	0.284254	-0.611165	
O	-2.600854	1.125156	-2.683692	
C	-1.985735	-3.967757	4.036583	
C	-1.486483	-3.830190	5.332783	
C	-0.611414	-2.785204	5.633907	
C	-0.236128	-1.882799	4.642207	
C	-0.730967	-2.014215	3.339218	
C	-1.610679	-3.064640	3.044347	
H	-2.673967	-4.783195	3.800211	
H	-1.781677	-4.538656	6.110916	
H	-0.221141	-2.675482	6.648888	
H	0.447145	-1.056644	4.850177	
H	-1.998280	-3.154733	2.026908	
C	-0.297558	-1.034200	2.286880	
O	-0.797814	-1.257047	1.118194	
O	0.483379	-0.119422	2.574967	
C	-0.651588	2.912427	-1.064261	
H	-0.469583	3.994019	-0.964374	
H	-1.740079	2.764053	-1.133839	
C	1.868207	-0.780872	-2.631310	
H	1.208699	-1.636152	-2.854026	
H	2.821562	-0.975794	-3.146442	
C	0.209838	-4.118884	-2.374499	
C	0.076725	-3.779039	-3.721821	
C	-0.773647	-2.737401	-4.105568	
C	-1.503673	-2.038844	-3.143995	
C	-1.393645	-2.399196	-1.793388	
C	-0.531858	-3.431840	-1.411919	
H	0.888102	-4.921144	-2.072187	
H	0.645623	-4.324524	-4.479384	
H	-0.865585	-2.468178	-5.160695	
H	-2.160825	-1.216198	-3.436963	
H	-2.022337	-1.917901	-1.040531	
H	-0.458774	-3.702073	-0.356281	

Compound fac-I-TS3-4

Ru	-0.252508	-0.301275	-0.565995	
P	1.796469	0.180464	-1.344665	
P	-0.845633	1.518631	0.714434	
C	3.141487	-1.058266	-1.339635	
C	2.960249	-2.279300	-0.679189	
C	4.358970	-0.795374	-1.985398	
C	3.982509	-3.227766	-0.673768	
H	2.014340	-2.479744	-0.170199	
C	5.371256	-1.751138	-1.988237	
H	4.519823	0.167777	-2.480983	

C	5.183527	-2.969009	-1.331022	
H	3.830508	-4.175570	-0.150937	
H	6.315033	-1.542291	-2.497723	
H	5.982016	-3.715050	-1.328021	
C	2.701847	1.724185	-0.949308	
C	3.123416	1.907750	0.377533	
C	3.009698	2.704762	-1.901743	
C	3.867766	3.030070	0.727306	
H	2.841799	1.177317	1.143150	
C	3.750728	3.831886	-1.543737	
H	2.678121	2.601452	-2.937960	
C	4.190224	3.990920	-0.232073	
H	4.188135	3.161211	1.763698	
H	3.986675	4.586412	-2.298411	
H	4.772468	4.872432	0.048132	
C	0.088517	3.034517	1.111400	
C	0.591903	3.239370	2.403959	
C	0.338026	3.996313	0.122044	
C	1.293908	4.403881	2.705999	
H	0.432302	2.476464	3.169064	
C	1.047909	5.155590	0.427248	
H	-0.021787	3.844655	-0.901195	
C	1.518874	5.366757	1.722352	
H	1.671529	4.558127	3.719869	
H	1.237146	5.895445	-0.354418	
H	2.070723	6.279101	1.962297	
C	-1.870921	1.259300	2.211681	
C	-2.542155	2.346585	2.789649	
C	-2.059368	-0.020367	2.745675	
C	-3.388890	2.157567	3.880213	
H	-2.396463	3.355028	2.388990	
C	-2.901103	-0.205333	3.841556	
H	-1.559558	-0.874073	2.285801	
C	-3.568766	0.879363	4.409011	
H	-3.905913	3.013335	4.320998	
H	-3.036190	-1.208314	4.253056	
H	-4.228292	0.730185	5.267457	
C	-1.664523	2.027872	-1.873429	
C	0.087060	1.184987	-3.186776	
C	-1.982411	2.959651	-2.860743	
C	-0.186611	2.111010	-4.190431	
C	-1.272840	2.971993	-4.057832	
N	-0.723581	1.063802	-2.094624	
H	0.471770	2.162387	-5.059818	
H	-1.517470	3.687903	-4.844741	
H	-2.762554	3.696487	-2.660856	
C	-6.499993	-0.616831	0.417875	
C	-7.333124	-1.079859	-0.602198	
C	-6.783191	-1.576441	-1.785231	
C	-5.401788	-1.610191	-1.951233	
C	-4.562004	-1.147232	-0.929971	
C	-5.118197	-0.650105	0.257715	
H	-6.930568	-0.230032	1.344301	
H	-8.418025	-1.054520	-0.474060	
H	-7.436906	-1.939950	-2.581321	

H	-4.952401	-1.995192	-2.868547	
H	-4.450445	-0.296902	1.048515	
C	-3.089307	-1.164105	-1.098017	
O	-2.364171	-0.803791	-0.139325	
O	-2.614685	-1.527070	-2.229895	
C	-0.493496	-3.397125	-0.675873	
C	-0.046982	-4.711646	-0.787076	
C	0.673507	-5.114907	-1.913102	
C	0.890007	-4.199080	-2.939433	
C	0.436328	-2.885470	-2.807608	
C	-0.222485	-2.410353	-1.654707	
H	-1.065142	-3.119185	0.213632	
H	-0.268042	-5.430721	0.007726	
H	1.035115	-6.142780	-2.002329	
H	1.408760	-4.507845	-3.851258	
H	0.579005	-2.234382	-3.676289	
H	-1.459468	-1.713411	-2.024122	
C	2.027713	-4.317676	3.611115	
C	2.614889	-3.898307	4.806035	
C	2.660841	-2.538696	5.118104	
C	2.124130	-1.603243	4.237305	
C	1.532082	-2.015484	3.037884	
C	1.486537	-3.382257	2.732230	
H	1.991328	-5.382115	3.364957	
H	3.038268	-4.633158	5.495567	
H	3.119883	-2.208486	6.053463	
H	2.151819	-0.533315	4.454907	
H	1.021604	-3.695475	1.793491	
C	0.972550	-0.983420	2.099738	
O	0.366326	-1.476673	1.078764	
O	1.117745	0.221029	2.353412	
C	1.337939	0.376856	-3.143715	
H	1.175796	-0.654667	-3.480855	
H	2.118133	0.795707	-3.796417	
C	-2.178627	2.132081	-0.477010	
H	-2.528770	3.155330	-0.268255	
H	-3.028615	1.459766	-0.285163	

Compound fac-I-4

Ru	-0.076890	-0.048775	-0.591780	
P	1.681428	-1.316841	-1.069007	
P	0.686540	1.939282	0.499175	
C	1.617238	-3.110450	-0.743022	
C	1.562492	-3.515090	0.599209	
C	1.511622	-4.074214	-1.751792	
C	1.392612	-4.858290	0.922952	
H	1.635781	-2.768204	1.395910	
C	1.346062	-5.419450	-1.423707	
H	1.537840	-3.783816	-2.804998	
C	1.279758	-5.813355	-0.088427	
H	1.338047	-5.157828	1.972324	
H	1.258411	-6.162544	-2.219815	
H	1.138362	-6.866605	0.165135	

C	3.376644	-0.856095	-0.549477	
C	3.594670	-0.622330	0.817521	
C	4.451039	-0.747280	-1.441900	
C	4.874450	-0.328756	1.280365	
H	2.746491	-0.653197	1.511480	
C	5.726142	-0.428155	-0.974628	
H	4.306308	-0.915314	-2.512189	
C	5.941907	-0.230175	0.387736	
H	5.034373	-0.155211	2.347250	
H	6.555951	-0.342341	-1.680677	
H	6.942600	0.013613	0.753751	
C	2.391043	2.446612	0.917155	
C	2.811254	2.467717	2.255805	
C	3.331770	2.712637	-0.089542	
C	4.126264	2.794360	2.578816	
H	2.099083	2.225051	3.049912	
C	4.648100	3.030955	0.237159	
H	3.040586	2.667198	-1.144124	
C	5.047064	3.084361	1.572202	
H	4.434531	2.818466	3.627137	
H	5.367905	3.234753	-0.559478	
H	6.078667	3.339265	1.827010	
C	-0.298409	2.746522	1.819279	
C	-0.035531	4.058713	2.240406	
C	-1.361724	2.048273	2.403175	
C	-0.822154	4.656656	3.222111	
H	0.799734	4.614375	1.802309	
C	-2.147096	2.645444	3.388575	
H	-1.573897	1.028898	2.075894	
C	-1.878759	3.949920	3.799025	
H	-0.608070	5.679502	3.541566	
H	-2.969047	2.083870	3.838762	
H	-2.491745	4.418505	4.572690	
C	0.683553	2.352216	-2.233661	
C	1.397808	0.321347	-3.182588	
C	1.177702	3.058112	-3.329688	
C	1.918528	0.993355	-4.284687	
C	1.766170	2.373920	-4.389217	
N	0.702718	0.987495	-2.212062	
H	2.454548	0.426019	-5.047750	
H	2.150685	2.913273	-5.256883	
H	1.125709	4.148567	-3.323231	
C	-5.408273	2.914988	-2.317658	
C	-6.669112	2.487228	-1.897063	
C	-6.783920	1.452869	-0.967570	
C	-5.641550	0.844868	-0.455602	
C	-4.374242	1.275856	-0.869783	
C	-4.264343	2.312681	-1.806122	
H	-5.320199	3.720086	-3.050393	
H	-7.567760	2.961097	-2.299205	
H	-7.771041	1.116929	-0.642605	
H	-5.716846	0.031203	0.267297	
H	-3.268590	2.625185	-2.128760	
C	-3.144059	0.645557	-0.347820	
O	-2.028235	1.097108	-0.635257	

O	-3.336467	-0.392199	0.423867	
C	-1.541309	-2.684225	-1.385008	
C	-2.421374	-3.466820	-2.136143	
C	-2.993554	-2.963800	-3.304718	
C	-2.675737	-1.666986	-3.709249	
C	-1.790197	-0.893302	-2.955047	
C	-1.193743	-1.376087	-1.772192	
H	-1.121473	-3.104856	-0.465128	
H	-2.663144	-4.480881	-1.801727	
H	-3.684658	-3.574144	-3.891913	
H	-3.123025	-1.252212	-4.618080	
H	-1.572489	0.128036	-3.294041	
H	-2.446768	-0.773435	0.713471	
C	-2.929995	-3.471393	3.856263	
C	-2.549671	-3.384836	5.195908	
C	-1.456791	-2.595843	5.559508	
C	-0.747732	-1.898156	4.586115	
C	-1.131044	-1.968326	3.240726	
C	-2.227759	-2.764169	2.882492	
H	-3.778834	-4.096325	3.568279	
H	-3.104184	-3.937194	5.958688	
H	-1.156009	-2.528921	6.608035	
H	0.118248	-1.283057	4.840961	
H	-2.517942	-2.838929	1.831451	
C	-0.338500	-1.200473	2.224835	
O	-0.913361	-1.094497	1.063607	
O	0.758730	-0.728811	2.518522	
C	1.653301	-1.126831	-2.918827	
H	0.793869	-1.736973	-3.240911	
H	2.536276	-1.486897	-3.468032	
C	0.245107	3.024921	-0.975976	
H	0.639243	4.051950	-0.919165	
H	-0.852605	3.086037	-0.913250	

Compound fac-I-5

Ru	0.262066	-0.421039	-1.021735	
P	-0.264320	-1.829683	0.561158	
P	-1.164614	1.482133	-0.845302	
C	-2.562625	1.706896	0.301061	
C	-2.229793	1.941494	1.645981	
C	-3.911017	1.648371	-0.071642	
C	-3.232338	2.163158	2.584100	
H	-1.176188	1.934410	1.947903	
C	-4.912732	1.849966	0.879637	
H	-4.193582	1.452419	-1.109858	
C	-4.575348	2.120428	2.203895	
H	-2.963686	2.351124	3.626435	
H	-5.962424	1.804737	0.578765	
H	-5.360622	2.286533	2.945650	
C	-0.538665	3.186273	-1.077412	
C	-1.360805	4.316530	-0.958744	
C	0.818184	3.355084	-1.389186	
C	-0.835725	5.590478	-1.161756	
H	-2.417299	4.198862	-0.698398	

C	1.339629	4.632650	-1.589802	
H	1.473362	2.479435	-1.442018	
C	0.514348	5.750321	-1.478277	
H	-1.483120	6.465608	-1.066816	
H	2.401422	4.752984	-1.817631	
H	0.925238	6.751584	-1.627908	
C	1.037505	-2.763231	1.435648	
C	2.385539	-2.474068	1.196872	
C	0.696883	-3.791628	2.326832	
C	3.380045	-3.207807	1.843052	
H	2.645371	-1.676229	0.495522	
C	1.693851	-4.526607	2.963397	
H	-0.355526	-4.013563	2.531768	
C	3.037160	-4.233289	2.722609	
H	4.430310	-2.973556	1.655814	
H	1.421708	-5.328390	3.653946	
H	3.819038	-4.806713	3.226494	
C	-1.475144	-1.462934	1.881675	
C	-1.031528	-1.086123	3.157270	
C	-2.853609	-1.521726	1.629590	
C	-1.951310	-0.820234	4.168971	
H	0.039620	-0.996173	3.350738	
C	-3.770055	-1.250894	2.643523	
H	-3.226251	-1.783797	0.634271	
C	-3.320525	-0.911477	3.918609	
H	-1.593407	-0.538455	5.162330	
H	-4.841095	-1.301852	2.432920	
H	-4.039741	-0.703163	4.714925	
H	3.795159	-2.805891	-4.996441	
C	3.147264	-2.496301	-4.172994	
C	2.817814	-3.396215	-3.160662	
C	2.650805	-1.189652	-4.124264	
C	1.988712	-3.011174	-2.100322	
H	3.215081	-4.415118	-3.191854	
C	1.829752	-0.821518	-3.060827	
H	2.910756	-0.468743	-4.904317	
C	1.471236	-1.712474	-2.040057	
H	1.773942	-3.742963	-1.312178	
H	1.459911	0.227762	-3.020361	
C	-1.945137	-2.415992	-1.509479	
C	-2.361933	-0.326252	-2.503152	
C	-3.141094	-2.918782	-2.016149	
C	-3.570615	-0.786523	-3.020280	
C	-3.948394	-2.110898	-2.814113	
H	-3.442722	-3.935619	-1.758086	
H	-4.883309	-2.493831	-3.227419	
H	-4.214428	-0.094296	-3.566768	
N	-1.520504	-1.160743	-1.829666	
C	4.345248	3.098639	2.975405	
C	5.352855	3.362827	2.046316	
C	5.269419	2.827338	0.759922	
C	4.182793	2.031911	0.403235	
C	3.166360	1.764682	1.329916	
C	3.259076	2.304053	2.618323	
H	4.409302	3.516196	3.983534	

H	6.205941	3.986497	2.325678	
H	6.059562	3.029928	0.032230	
H	4.105337	1.600937	-0.597634	
H	2.456320	2.081967	3.324854	
C	1.973919	0.924529	0.971888	
O	1.088677	0.712386	1.808934	
O	1.978914	0.482907	-0.240638	
C	-1.953049	1.109521	-2.514216	
H	-1.137079	1.295368	-3.234717	
H	-2.783289	1.773227	-2.803957	
C	-1.120008	-3.128013	-0.489997	
H	-1.718908	-3.862761	0.071508	
H	-0.290470	-3.674641	-0.965508	

Compound fac-I-6

Ru	-0.324398	-0.411637	-0.809091	
P	1.430467	1.225959	-0.854933	
P	0.142427	-1.916092	0.719782	
C	1.561406	-1.727631	1.863500	
C	1.373177	-1.252743	3.168542	
C	2.863210	-2.027442	1.433873	
C	2.455656	-1.127299	4.036376	
H	0.373092	-0.981975	3.512809	
C	3.943041	-1.900957	2.304472	
H	3.046645	-2.368653	0.410146	
C	3.740431	-1.462448	3.612048	
H	2.290302	-0.766497	5.054432	
H	4.949835	-2.142576	1.955108	
H	4.588107	-1.366189	4.295228	
C	-1.181360	-2.594646	1.778609	
C	-1.497791	-3.959142	1.788308	
C	-1.941104	-1.713091	2.562017	
C	-2.560423	-4.431387	2.556810	
H	-0.923042	-4.670417	1.190910	
C	-2.996643	-2.191199	3.334746	
H	-1.703500	-0.645961	2.553707	
C	-3.314327	-3.549122	3.328475	
H	-2.800771	-5.497060	2.548605	
H	-3.582899	-1.492720	3.936320	
H	-4.150587	-3.920609	3.925307	
C	1.166009	3.032324	-1.040020	
C	2.236968	3.926015	-1.189344	
C	-0.141625	3.534971	-1.014986	
C	2.000754	5.292105	-1.322256	
H	3.265146	3.550727	-1.191162	
C	-0.375423	4.904599	-1.132595	
H	-0.980314	2.847031	-0.889175	
C	0.694459	5.784034	-1.290700	
H	2.842064	5.979095	-1.442363	
H	-1.401115	5.281959	-1.087807	
H	0.512755	6.857642	-1.381672	
C	2.977830	1.175993	0.111337	
C	2.879899	1.532710	1.466677	
C	4.226385	0.820546	-0.413743	

C	4.020668	1.577354	2.261257	
H	1.897433	1.770612	1.889408	
C	5.364963	0.851817	0.393556	
H	4.325185	0.523610	-1.461590	
C	5.266405	1.242194	1.726958	
H	3.934547	1.861524	3.312928	
H	6.335293	0.577543	-0.028097	
H	6.159760	1.274416	2.355732	
C	2.063139	-0.772446	-2.605195	
C	1.413462	-2.760864	-1.530294	
C	3.074048	-1.446897	-3.285502	
C	2.407401	-3.472019	-2.197440	
C	3.224543	-2.821235	-3.118702	
H	3.749617	-0.879693	-3.929092	
H	4.000165	-3.366904	-3.658940	
H	2.548950	-4.529627	-1.967648	
N	1.181546	-1.443610	-1.806382	
O	-1.248057	0.921227	-2.752725	
C	-2.418753	0.906267	-2.699559	
O	-3.574581	0.931698	-2.700824	
H	-4.878109	-3.706404	-2.942326	
C	-4.036213	-3.153385	-2.518222	
C	-2.831641	-3.058492	-3.214209	
C	-4.153765	-2.526252	-1.277282	
C	-1.757511	-2.351280	-2.666493	
H	-2.725044	-3.537270	-4.192581	
C	-3.080865	-1.813654	-0.741316	
H	-5.095311	-2.584665	-0.722656	
C	-1.848983	-1.704235	-1.415823	
H	-0.826727	-2.292656	-3.245365	
H	-3.211983	-1.308812	0.219930	
C	-4.558911	3.815344	0.886550	
C	-4.272362	4.713869	1.915506	
C	-3.130047	4.533417	2.697392	
C	-2.278805	3.460019	2.449475	
C	-2.553074	2.559959	1.412653	
C	-3.702653	2.745300	0.633192	
H	-5.457045	3.949674	0.278264	
H	-4.942579	5.554999	2.110846	
H	-2.904260	5.235079	3.504560	
H	-1.378223	3.295357	3.045055	
H	-3.918888	2.035284	-0.168494	
C	-1.579342	1.448494	1.140275	
O	-1.811350	0.788246	0.054617	
O	-0.636986	1.247217	1.914485	
C	0.626181	-3.330644	-0.397391	
H	-0.338304	-3.728371	-0.755526	
H	1.172234	-4.152453	0.092336	
C	1.940159	0.714820	-2.589263	
H	2.848716	1.203439	-2.975324	
H	1.104479	1.061862	-3.217928	

Compound fac-I-TS6-1

Ru	0.317169	-0.462144	-0.870790

P	-0.990174	1.445137	-1.015774	
P	1.731484	-0.043034	0.798701	
C	1.727887	1.443706	1.870607	
C	1.164389	1.384619	3.152475	
C	2.276126	2.655297	1.425830	
C	1.195043	2.498807	3.987786	
H	0.702476	0.458048	3.502207	
C	2.301939	3.768857	2.262826	
H	2.693279	2.739081	0.417004	
C	1.774534	3.689187	3.550771	
H	0.764067	2.433539	4.989785	
H	2.735214	4.705346	1.903089	
H	1.802278	4.561261	4.208851	
C	2.167081	-1.361098	1.987686	
C	3.495777	-1.715631	2.253456	
C	1.132418	-2.046117	2.639618	
C	3.784361	-2.748483	3.143622	
H	4.320194	-1.192551	1.762264	
C	1.425404	-3.073790	3.533716	
H	0.095328	-1.765769	2.438296	
C	2.750271	-3.431843	3.782357	
H	4.824467	-3.020869	3.337929	
H	0.610565	-3.603116	4.032852	
H	2.978124	-4.243981	4.476763	
C	-2.806876	1.257661	-1.140684	
C	-3.701970	2.264521	-0.749738	
C	-3.318361	0.032423	-1.596651	
C	-5.076980	2.044285	-0.806129	
H	-3.327824	3.226352	-0.391012	
C	-4.693593	-0.180170	-1.653499	
H	-2.634873	-0.769221	-1.882909	
C	-5.576071	0.821848	-1.253978	
H	-5.762427	2.835393	-0.492806	
H	-5.073846	-1.147186	-1.990759	
H	-6.654214	0.647617	-1.284423	
C	-0.783281	3.007212	-0.105524	
C	-1.184993	3.023461	1.241305	
C	-0.266220	4.174510	-0.680731	
C	-1.111163	4.202762	1.975107	
H	-1.559766	2.100319	1.696977	
C	-0.178108	5.349324	0.067700	
H	0.062306	4.183884	-1.723242	
C	-0.612420	5.368887	1.390762	
H	-1.435119	4.209125	3.018701	
H	0.221137	6.256097	-0.393364	
H	-0.553776	6.292082	1.972807	
C	1.094012	1.736716	-2.726623	
C	2.914494	0.919602	-1.471415	
C	1.931884	2.615956	-3.409060	
C	3.785730	1.781542	-2.134480	
C	3.300502	2.605869	-3.147478	
H	1.499598	3.319825	-4.123052	
H	3.972674	3.276638	-3.685997	
H	4.833527	1.820110	-1.830868	
N	1.608948	0.829413	-1.848727	

O	-0.562591	-1.270002	-2.803270	
C	-0.290621	-2.406325	-2.442383	
O	-0.580225	-3.549912	-2.481245	
H	4.631165	-4.608223	-1.516311	
C	3.751070	-3.959914	-1.499724	
C	3.578185	-2.992016	-2.490834	
C	2.783862	-4.117227	-0.501141	
C	2.461401	-2.156476	-2.454109	
H	4.316722	-2.889305	-3.290850	
C	1.659556	-3.299360	-0.490934	
H	2.909883	-4.887083	0.265503	
C	1.489540	-2.269267	-1.438064	
H	2.337969	-1.394258	-3.233121	
H	0.881179	-3.451234	0.263028	
C	-4.733561	-3.692252	0.536713	
C	-5.671505	-3.178132	1.434205	
C	-5.361193	-2.049292	2.194508	
C	-4.117974	-1.437360	2.056878	
C	-3.176500	-1.941697	1.152193	
C	-3.493281	-3.075190	0.391635	
H	-4.974181	-4.577848	-0.057036	
H	-6.646904	-3.659657	1.542207	
H	-6.095055	-1.645155	2.896598	
H	-3.851469	-0.549331	2.634688	
H	-2.755765	-3.455904	-0.318884	
C	-1.878439	-1.212324	0.967453	
O	-1.142251	-1.673217	0.012155	
O	-1.602730	-0.238971	1.680700	
C	3.282180	0.161902	-0.235622	
H	3.594255	-0.869621	-0.470875	
H	4.122349	0.649500	0.284080	
C	-0.399263	1.806797	-2.762912	
H	-0.755591	2.751462	-3.201261	
H	-0.834912	0.987630	-3.356643	

Optimized with the M06-L DFT functional, def2-SVP basis set in gas phase for 298.15 K and depicted in Figure 2 of the main text.

Compound mer-II-1

Ru	-0.259186	0.126447	0.202087	
C	-3.890450	-0.025171	-1.483213	
C	-4.036973	-0.203979	-2.864947	
C	-5.307405	-0.323913	-3.420645	
C	-6.436642	-0.267850	-2.601663	
C	-6.294577	-0.090052	-1.224090	
C	-5.026392	0.032346	-0.664837	
H	-3.139830	-0.249775	-3.485966	
H	-5.420733	-0.464271	-4.498157	
H	-7.179649	-0.046850	-0.584972	
H	-4.890981	0.168016	0.410319	

O	-2.410879	0.251323	0.369461	
C	-2.543963	0.087216	-0.886228	
O	-1.499797	0.013022	-1.607235	
H	-7.433225	-0.364237	-3.039534	
P	-0.281482	-2.105624	0.637418	
P	0.135521	2.358535	0.415879	
C	0.914197	-3.223847	-0.129053	
C	1.620234	-4.187743	0.599069	
C	1.171735	-3.045468	-1.494844	
C	2.574910	-4.972514	-0.041634	
H	1.437340	-4.301452	1.669946	
C	2.124764	-3.839906	-2.130043	
H	0.646474	-2.261409	-2.049715	
C	2.827705	-4.799927	-1.403772	
H	3.134159	-5.718376	0.527967	
H	2.334267	-3.691061	-3.191636	
H	3.586415	-5.410579	-1.898799	
C	-1.855309	-3.006561	0.672854	
C	-2.157177	-3.990291	-0.277753	
C	-2.852705	-2.578198	1.562694	
C	-3.436606	-4.542166	-0.331773	
H	-1.388490	-4.328418	-0.978493	
C	-4.122633	-3.143207	1.513895	
H	-2.632223	-1.789284	2.286489	
C	-4.418808	-4.121683	0.562972	
H	-3.664139	-5.308935	-1.075692	
H	-4.891685	-2.809505	2.214553	
H	-5.420333	-4.555789	0.518951	
C	-1.113574	3.665715	0.289753	
C	-1.135909	4.778868	1.140043	
C	-2.089689	3.529156	-0.706353	
C	-2.129904	5.742725	0.992554	
H	-0.376560	4.881954	1.918914	
C	-3.075879	4.502809	-0.856148	
H	-2.067653	2.659294	-1.370506	
C	-3.098241	5.606200	-0.004109	
H	-2.150280	6.608248	1.658917	
H	-3.834521	4.391517	-1.634145	
H	-3.876679	6.364812	-0.114517	
C	1.649579	3.084017	-0.273658	
C	1.601826	3.984345	-1.345070	
C	2.891490	2.619052	0.183704	
C	2.782541	4.415801	-1.948259	
H	0.638442	4.352292	-1.710518	
C	4.066628	3.054593	-0.420383	
H	2.940132	1.906087	1.012028	
C	4.014115	3.950602	-1.489015	
H	2.738298	5.121090	-2.781367	
H	5.028302	2.674804	-0.066670	
H	4.937786	4.284528	-1.967467	
C	0.635951	1.329732	2.792266	
C	0.450622	-0.988376	2.884936	
C	1.047461	1.391656	4.120619	
C	0.852269	-1.006778	4.215402	
C	1.155933	0.202019	4.832005	

O	0.118789	-2.143041	2.294329	
O	0.533113	2.463660	2.088540	
N	0.341183	0.161784	2.172528	
H	0.922049	-1.964724	4.727639	
H	1.478556	0.217187	5.874614	
H	1.274366	2.363822	4.555054	
C	6.196231	-1.333500	-1.122925	
C	6.260442	-0.693886	-2.362177	
C	5.142172	-0.019831	-2.856786	
C	3.962559	0.013540	-2.116870	
C	3.893731	-0.623568	-0.871282	
C	5.018655	-1.296072	-0.380431	
H	7.071034	-1.861957	-0.735269	
H	7.185330	-0.720162	-2.944304	
H	5.192929	0.484230	-3.825528	
H	3.080716	0.544229	-2.483685	
H	4.938519	-1.785317	0.593318	
C	2.644842	-0.597752	-0.040108	
O	2.636062	-1.087380	1.091310	
O	1.640290	-0.033679	-0.626273	

Compound mer-II-TS1-2

Ru	-0.006445	0.469239	-0.414688	
O	-2.846377	1.332410	-2.549902	
O	-1.485521	1.886928	-0.863268	
C	-2.646456	1.561648	-1.363868	
P	-1.352273	-1.382901	-0.122140	
P	1.454118	2.187517	-0.003841	
C	3.230713	1.830093	0.003729	
C	3.740692	0.910364	0.931420	
C	4.067379	2.334102	-1.001227	
C	5.071467	0.510219	0.858178	
H	3.090598	0.489843	1.704207	
C	5.398975	1.927591	-1.070799	
H	3.678477	3.047850	-1.733369	
C	5.901349	1.015766	-0.143526	
H	5.456732	-0.215521	1.578140	
H	6.046433	2.326557	-1.854897	
H	6.943420	0.693639	-0.203392	
C	1.330879	3.898678	-0.576089	
C	2.144161	4.896841	-0.014752	
C	0.415903	4.225035	-1.585574	
C	2.041072	6.208950	-0.463651	
H	2.856648	4.640747	0.774702	
C	0.327708	5.542165	-2.036723	
H	-0.236427	3.448523	-1.992512	
C	1.135300	6.530349	-1.477896	
H	2.670469	6.985852	-0.023743	
H	-0.384593	5.795890	-2.824657	
H	1.059604	7.561472	-1.831476	
C	-0.580653	-3.019062	-0.330846	
C	0.050479	-3.299548	-1.548768	
C	-0.573515	-3.973833	0.691937	
C	0.674734	-4.529590	-1.746116	
H	0.081650	-2.541527	-2.337495	

C	0.056435	-5.199269	0.490262	
H	-1.037621	-3.744749	1.653615	
C	0.680377	-5.479107	-0.726095	
H	1.180221	-4.735463	-2.692280	
H	0.070157	-5.938213	1.294892	
H	1.186922	-6.435767	-0.873562	
C	-3.070896	-1.698080	-0.632407	
C	-4.079727	-2.017989	0.284999	
C	-3.362147	-1.651314	-2.001560	
C	-5.364537	-2.300203	-0.171759	
H	-3.861834	-2.033759	1.354624	
C	-4.648920	-1.937836	-2.449696	
H	-2.590709	-1.362414	-2.720601	
C	-5.650158	-2.265513	-1.536465	
H	-6.151555	-2.539601	0.547495	
H	-4.871308	-1.888837	-3.517777	
H	-6.661248	-2.483452	-1.888894	
O	1.192030	2.396341	1.681035	
O	-1.588147	-1.312974	1.561479	
N	-0.228141	0.565304	1.583491	
C	0.387301	1.537042	2.309885	
C	-0.991880	-0.340761	2.251735	
C	-1.198200	-0.277124	3.624274	
C	0.222421	1.659442	3.685813	
C	-0.585597	0.740910	4.344171	
H	-1.829943	-1.032683	4.088132	
H	-0.732068	0.814672	5.423015	
H	0.741155	2.468166	4.197589	
C	-3.775795	1.477684	-0.372841	
C	-3.558946	1.634452	1.002015	
C	-5.066443	1.188106	-0.831015	
C	-4.608516	1.476988	1.905263	
H	-2.555974	1.891533	1.350467	
C	-6.118659	1.046916	0.068292	
H	-5.212263	1.066746	-1.907134	
C	-5.890468	1.181673	1.439470	
H	-4.427517	1.593820	2.977295	
H	-7.123090	0.817518	-0.297758	
H	-6.715767	1.062322	2.146350	
C	4.462209	-4.472408	0.576542	
C	5.105402	-4.369257	-0.657855	
C	4.751631	-3.350781	-1.545319	
C	3.749270	-2.445896	-1.205232	
C	3.094850	-2.549829	0.028561	
C	3.464611	-3.563267	0.919533	
H	4.741287	-5.267379	1.272853	
H	5.888463	-5.082320	-0.928282	
H	5.260978	-3.265306	-2.508610	
H	3.457408	-1.645462	-1.889057	
H	2.940433	-3.620748	1.876360	
C	1.987448	-1.618955	0.417787	
O	1.494940	-1.663487	1.545884	
O	1.616353	-0.813868	-0.528402	

Compound mer-II-2

Ru	-0.210429	0.302819	-0.557729	
O	-3.927400	0.316676	-2.387794	
O	-1.947182	0.868732	-1.525722	
C	-3.203551	0.521642	-1.426810	
P	-0.774299	-1.902628	-0.252638	
P	0.463998	2.456476	-0.138589	
C	2.242692	2.806625	-0.124037	
C	3.060527	2.174699	0.823632	
C	2.827824	3.571494	-1.142062	
C	4.443508	2.314012	0.755214	
H	2.616644	1.558239	1.610684	
C	4.213801	3.705747	-1.206305	
H	2.198719	4.066192	-1.888171	
C	5.022072	3.076314	-0.260393	
H	5.073180	1.809234	1.491625	
H	4.663429	4.305999	-2.000509	
H	6.108304	3.177847	-0.315859	
C	-0.304504	4.005426	-0.676429	
C	0.076511	5.231027	-0.106075	
C	-1.306124	3.969545	-1.656094	
C	-0.540816	6.407943	-0.515720	
H	0.856812	5.256884	0.660100	
C	-1.913654	5.156663	-2.066718	
H	-1.611116	3.009034	-2.080817	
C	-1.533856	6.370627	-1.498193	
H	-0.246809	7.360729	-0.069535	
H	-2.692743	5.128013	-2.831424	
H	-2.014477	7.297704	-1.819802	
C	0.543776	-3.153470	-0.331380	
C	1.173373	-3.343594	-1.568518	
C	0.994502	-3.854234	0.792075	
C	2.236945	-4.234726	-1.683647	
H	0.844221	-2.774542	-2.444328	
C	2.056985	-4.747494	0.669316	
H	0.535645	-3.674332	1.766113	
C	2.680295	-4.937114	-0.563514	
H	2.732706	-4.367152	-2.647789	
H	2.413113	-5.285848	1.550839	
H	3.526223	-5.623172	-0.648797	
C	-2.235299	-2.757631	-0.904281	
C	-2.909735	-3.730620	-0.150610	
C	-2.686404	-2.431015	-2.187094	
C	-4.032795	-4.356994	-0.679767	
H	-2.561330	-3.981948	0.854293	
C	-3.812049	-3.064870	-2.712423	
H	-2.187435	-1.649602	-2.766449	
C	-4.485192	-4.023674	-1.959913	
H	-4.563458	-5.108172	-0.090021	
H	-4.175427	-2.779768	-3.701437	
H	-5.373999	-4.511634	-2.366876	
O	0.143581	2.539750	1.547386	
O	-1.149520	-1.908155	1.405063	
N	-0.526003	0.324560	1.441057	
C	-0.296274	1.444885	2.173531	

C	-0.943142	-0.787406	2.102002	
C	-1.170328	-0.806212	3.471969	
C	-0.494625	1.496527	3.548978	
C	-0.941635	0.353510	4.200052	
H	-1.514944	-1.733300	3.926424	
H	-1.107126	0.366064	5.278664	
H	-0.286629	2.431889	4.065825	
C	-3.734410	0.399328	-0.025948	
C	-3.374501	1.310901	0.974192	
C	-4.650720	-0.614956	0.274296	
C	-3.911166	1.204134	2.255396	
H	-2.674160	2.117670	0.733571	
C	-5.153949	-0.750022	1.566001	
H	-4.951222	-1.300361	-0.523393	
C	-4.788386	0.161669	2.558075	
H	-3.636303	1.931253	3.024176	
H	-5.846069	-1.563653	1.798387	
H	-5.194754	0.064778	3.568095	
C	5.724792	-2.602436	0.857851	
C	6.315819	-2.350977	-0.381367	
C	5.635730	-1.593238	-1.336987	
C	4.364378	-1.097335	-1.059354	
C	3.762427	-1.354205	0.178788	
C	4.455286	-2.102757	1.136910	
H	6.258411	-3.191738	1.608013	
H	7.312018	-2.742822	-0.602347	
H	6.102056	-1.389996	-2.304404	
H	3.818763	-0.502423	-1.795362	
H	3.964377	-2.286427	2.095639	
C	2.382992	-0.865987	0.505451	
O	1.906560	-1.036371	1.629003	
O	1.781721	-0.286739	-0.484762	

Compound mer-II-3

Ru	0.027053	0.168804	0.033298	
P	1.006652	2.235208	0.203013	
P	-0.760407	-1.926329	0.555772	
C	-2.493096	-2.428835	0.398688	
C	-3.245111	-1.893188	-0.652535	
C	-3.089955	-3.310085	1.308705	
C	-4.586531	-2.242583	-0.798638	
H	-2.788198	-1.172358	-1.335229	
C	-4.432645	-3.647116	1.162680	
H	-2.505557	-3.718065	2.137213	
C	-5.181191	-3.116249	0.109464	
H	-5.171215	-1.804227	-1.611987	
H	-4.901503	-4.326656	1.878231	
H	-6.236604	-3.378763	0.004775	
C	0.179674	-3.409677	0.100132	
C	1.485178	-3.585063	0.584035	
C	-0.331718	-4.310045	-0.845863	
C	2.265361	-4.640583	0.120340	
H	1.892847	-2.884022	1.314660	
C	0.454906	-5.364022	-1.306234	

H	-1.349588	-4.183804	-1.226886	
C	1.754377	-5.527998	-0.827580	
H	3.283967	-4.763189	0.496430	
H	0.048677	-6.062562	-2.041459	
H	2.371899	-6.351392	-1.193774	
C	2.792260	2.344677	-0.112224	
C	3.738525	2.318464	0.918681	
C	3.223045	2.334847	-1.446497	
C	5.099163	2.292236	0.615243	
H	3.410419	2.310653	1.960445	
C	4.582646	2.312262	-1.742958	
H	2.492121	2.314709	-2.260750	
C	5.522661	2.287805	-0.712325	
H	5.832750	2.259364	1.424115	
H	4.907772	2.290927	-2.785377	
H	6.589202	2.248505	-0.945882	
C	0.338899	3.846034	-0.301096	
C	1.155833	4.964559	-0.523206	
C	-1.051761	3.958382	-0.461153	
C	0.585597	6.178768	-0.898756	
H	2.239345	4.885395	-0.402019	
C	-1.613752	5.177441	-0.832267	
H	-1.680559	3.079184	-0.292474	
C	-0.796911	6.286584	-1.053103	
H	1.225368	7.047355	-1.070556	
H	-2.696995	5.259027	-0.951024	
H	-1.238868	7.241157	-1.348685	
O	1.985485	-0.605471	0.192486	
C	2.756667	-0.778122	-0.828924	
O	2.434875	-0.624483	-2.008570	
H	-3.278889	-1.580905	-4.781242	
C	-2.497507	-1.174333	-4.134077	
C	-1.426211	-1.980823	-3.744554	
C	-2.570527	0.154193	-3.707617	
C	-0.429037	-1.461544	-2.920400	
H	-1.364721	-3.016294	-4.089535	
C	-1.579801	0.674608	-2.876231	
H	-3.404908	0.785277	-4.024499	
C	-0.521221	-0.140982	-2.470210	
H	0.441203	-2.055420	-2.630899	
H	-1.629665	1.709023	-2.529523	
H	0.386723	0.288643	-1.974523	
C	4.162048	-1.168900	-0.469090	
C	5.089801	-1.380461	-1.495085	
C	4.575734	-1.293357	0.863356	
C	6.410392	-1.706596	-1.196622	
H	4.744297	-1.272244	-2.525966	
C	5.896145	-1.621372	1.163082	
H	3.847309	-1.113010	1.658116	
C	6.816603	-1.826585	0.133626	
H	7.129768	-1.868627	-2.003534	
H	6.213338	-1.713914	2.205100	
H	7.853067	-2.081715	0.369102	
C	0.656049	1.380577	2.670369	
C	-0.100997	-0.817419	2.834657	

C	0.784676	1.483250	4.053078	
C	0.007613	-0.789627	4.221413	
C	0.448635	0.379682	4.828027	
H	1.139653	2.420623	4.478116	
H	0.535058	0.430670	5.915012	
H	-0.265965	-1.680573	4.783521	
N	0.210221	0.255345	2.065327	
O	0.984123	2.432482	1.912133	
O	-0.493482	-1.946888	2.243707	
C	-6.572717	1.044561	1.090396	
C	-6.871536	1.679523	-0.116497	
C	-5.841829	2.026216	-0.992753	
C	-4.519322	1.734744	-0.664869	
C	-4.212376	1.096555	0.543718	
C	-5.250871	0.755676	1.418033	
H	-7.378287	0.770136	1.776237	
H	-7.909366	1.904014	-0.375549	
H	-6.073923	2.522325	-1.938892	
H	-3.706496	1.984199	-1.350887	
H	-4.988415	0.243032	2.346463	
C	-2.810342	0.687146	0.896969	
O	-2.587396	0.099696	1.956185	
O	-1.936577	0.955436	-0.018503	

Compound mer-II-TS3-4

Ru	-0.051438	0.059151	0.031693	
P	0.536640	2.238328	0.445618	
P	-0.467426	-2.165338	0.432409	
C	-1.952446	-3.153329	0.096952	
C	-2.961782	-2.632134	-0.720137	
C	-2.101892	-4.427458	0.661176	
C	-4.110234	-3.378918	-0.973032	
H	-2.845434	-1.635469	-1.154330	
C	-3.254203	-5.167773	0.410928	
H	-1.315298	-4.835512	1.302295	
C	-4.257562	-4.644594	-0.406799	
H	-4.897499	-2.960964	-1.604963	
H	-3.371517	-6.158078	0.857093	
H	-5.161247	-5.227580	-0.600344	
C	0.889273	-3.319175	0.051295	
C	2.068740	-3.300131	0.809735	
C	0.832294	-4.116364	-1.101273	
C	3.169353	-4.057488	0.417098	
H	2.125659	-2.678983	1.706379	
C	1.938478	-4.866969	-1.494982	
H	-0.087605	-4.158151	-1.693003	
C	3.110160	-4.835000	-0.739671	
H	4.085176	-4.029910	1.012739	
H	1.882047	-5.482820	-2.395331	
H	3.978258	-5.420625	-1.050733	
C	2.303064	2.636448	0.254286	
C	2.797208	2.798787	-1.048502	
C	3.195015	2.641990	1.332705	
C	4.161844	2.972296	-1.265988	

H	2.113810	2.764876	-1.903448	
C	4.560699	2.815154	1.108954	
H	2.819552	2.505060	2.349335	
C	5.046702	2.977580	-0.187255	
H	4.536875	3.087770	-2.285447	
H	5.251648	2.812512	1.955541	
H	6.119060	3.096487	-0.359537	
C	-0.328658	3.780754	0.031962	
C	0.296553	5.033117	0.119158	
C	-1.670423	3.697106	-0.370874	
C	-0.416441	6.188634	-0.192086	
H	1.342817	5.103440	0.429654	
C	-2.376720	4.857715	-0.677605	
H	-2.143753	2.713321	-0.442004	
C	-1.751349	6.101744	-0.590092	
H	0.072768	7.163064	-0.124015	
H	-3.422188	4.785703	-0.987505	
H	-2.305790	7.010959	-0.835124	
O	2.027219	-0.378217	0.229738	
C	2.732509	-0.433876	-0.815691	
O	2.251395	-0.303379	-1.983228	
H	-2.675787	0.385816	-5.321399	
C	-2.021819	0.307379	-4.449242	
C	-1.688470	-0.943204	-3.928874	
C	-1.488284	1.455908	-3.861536	
C	-0.859382	-1.033302	-2.812648	
H	-2.076395	-1.853444	-4.395019	
C	-0.663298	1.348877	-2.745088	
H	-1.717652	2.441888	-4.275862	
C	-0.356031	0.105950	-2.148388	
H	-0.589676	-2.029099	-2.441947	
H	-0.259609	2.270630	-2.313378	
H	1.008569	-0.092579	-1.853550	
C	4.192762	-0.638132	-0.666338	
C	5.010451	-0.733607	-1.798947	
C	4.763940	-0.712187	0.610522	
C	6.385002	-0.899861	-1.654343	
H	4.548273	-0.671699	-2.786161	
C	6.138189	-0.877841	0.751892	
H	4.111742	-0.627942	1.482687	
C	6.950373	-0.970959	-0.380067	
H	7.021215	-0.975111	-2.539271	
H	6.582158	-0.932101	1.748844	
H	8.029711	-1.100524	-0.268316	
C	0.157454	1.182315	2.844438	
C	-0.250548	-1.106238	2.831416	
C	0.129643	1.227895	4.236947	
C	-0.292056	-1.148174	4.223486	
C	-0.106323	0.039660	4.920710	
O	0.397418	2.310687	2.162490	
O	-0.377536	-2.241890	2.145287	
N	-0.041275	0.043136	2.153200	
H	-0.476021	-2.100566	4.717380	
H	-0.141883	0.039800	6.012032	
H	0.285988	2.180210	4.741039	

C	-6.731293	0.573776	0.958737	
C	-7.018948	1.239495	-0.234136	
C	-5.989709	1.542918	-1.126725	
C	-4.675327	1.192559	-0.823624	
C	-4.379782	0.531550	0.376644	
C	-5.419480	0.215784	1.258648	
H	-7.537255	0.329908	1.655602	
H	-8.049144	1.516944	-0.471704	
H	-6.215260	2.051525	-2.067685	
H	-3.861221	1.409702	-1.520914	
H	-5.167571	-0.318158	2.177763	
C	-2.977802	0.110348	0.718022	
O	-2.768132	-0.651957	1.663371	
O	-2.087888	0.583018	-0.088323	

Compound mer-II-4

Ru	-0.001191	0.026395	0.074339	
P	0.290940	2.258857	-0.334144	
P	-0.220870	-2.200742	-0.407422	
C	0.960987	-3.512166	-0.006303	
C	1.909417	-3.268463	0.994228	
C	0.942939	-4.745343	-0.670905	
C	2.833207	-4.257010	1.329134	
H	1.927948	-2.295645	1.496179	
C	1.872984	-5.725504	-0.336248	
H	0.204596	-4.930616	-1.455863	
C	2.816382	-5.482230	0.664180	
H	3.576219	-4.062460	2.105714	
H	1.864528	-6.684613	-0.859463	
H	3.545778	-6.253644	0.922846	
C	-1.847340	-2.983156	-0.136687	
C	-2.948915	-2.576801	-0.905499	
C	-2.056636	-3.856978	0.940643	
C	-4.231241	-3.021814	-0.593002	
H	-2.800956	-1.895967	-1.748363	
C	-3.341384	-4.298443	1.251860	
H	-1.205881	-4.198970	1.538297	
C	-4.431759	-3.877019	0.490934	
H	-5.081096	-2.688748	-1.195127	
H	-3.490277	-4.979684	2.092781	
H	-5.438778	-4.220466	0.738979	
C	-0.927312	3.530270	0.113175	
C	-1.763447	3.287125	1.209984	
C	-1.064145	4.721529	-0.613509	
C	-2.727656	4.224751	1.578195	
H	-1.646637	2.358604	1.779359	
C	-2.031594	5.652470	-0.245721	
H	-0.413398	4.910851	-1.471169	
C	-2.863500	5.404629	0.848553	
H	-3.376236	4.029194	2.435119	
H	-2.139311	6.578587	-0.815234	
H	-3.622001	6.137864	1.132811	
C	1.906262	3.065734	-0.167605	
C	2.150277	4.002493	0.845139	
C	2.967173	2.629356	-0.974514	

C	3.438096	4.498402	1.043271	
H	1.329163	4.348298	1.481120	
C	4.249900	3.129640	-0.774812	
H	2.790259	1.887338	-1.758724	
C	4.487927	4.061912	0.235751	
H	3.620872	5.231339	1.832484	
H	5.072796	2.770105	-1.397781	
H	5.497943	4.445916	0.397255	
O	-2.136742	0.319989	-0.161187	
C	-3.092597	0.179529	0.608587	
O	-2.963808	-0.138673	1.878298	
H	0.547920	-0.187270	6.087031	
C	0.419324	-0.147512	5.002713	
C	-0.087249	-1.240986	4.306545	
C	0.767062	0.999733	4.285718	
C	-0.242996	-1.181031	2.917573	
H	-0.357556	-2.156312	4.841361	
C	0.599794	1.048314	2.903548	
H	1.177312	1.867693	4.810723	
C	0.083210	-0.035405	2.150931	
H	-0.637838	-2.073949	2.415510	
H	0.909060	1.964105	2.384975	
H	-2.002636	-0.231112	2.097576	
C	-4.476584	0.361246	0.142929	
C	-5.564738	0.099931	0.987225	
C	-4.701011	0.770167	-1.179545	
C	-6.863323	0.237850	0.506555	
H	-5.380045	-0.223262	2.013027	
C	-6.000718	0.909890	-1.652469	
H	-3.840753	0.969591	-1.822641	
C	-7.083053	0.640984	-0.811461	
H	-7.710904	0.028619	1.162757	
H	-6.174168	1.229398	-2.682242	
H	-8.103901	0.747875	-1.185742	
C	0.067249	1.217647	-2.771762	
C	-0.109121	-1.096933	-2.801093	
C	0.082969	1.285096	-4.164760	
C	-0.095009	-1.125659	-4.195083	
C	0.003649	0.086999	-4.869111	
N	-0.025846	0.053753	-2.107888	
O	0.159988	2.348970	-2.058379	
O	-0.253815	-2.239753	-2.125970	
H	-0.155730	-2.083131	-4.709601	
H	0.021369	0.099468	-5.960994	
H	0.165604	2.254129	-4.654390	
C	6.599511	-0.885948	-0.923116	
C	7.035219	-0.188293	0.204908	
C	6.102596	0.345244	1.096514	
C	4.739080	0.189622	0.858565	
C	4.296061	-0.506745	-0.273840	
C	5.236068	-1.047846	-1.158226	
H	7.328574	-1.306629	-1.620527	
H	8.105065	-0.061821	0.390699	
H	6.442479	0.891350	1.980536	
H	3.995618	0.616717	1.536635	

H	4.865159	-1.591363	-2.030347	
C	2.833222	-0.667289	-0.576363	
O	2.460166	-1.322913	-1.551402	
O	2.068796	-0.062952	0.269624	

Compound mer-II-5

Ru	0.013898	-0.817816	0.067593	
P	2.235879	-0.631214	0.552749	
P	-2.231132	-0.689071	0.408536	
C	-3.155802	0.750343	-0.191548	
C	-2.839611	1.225632	-1.471010	
C	-4.107429	1.413906	0.590687	
C	-3.487781	2.355340	-1.968999	
H	-2.056748	0.730710	-2.056569	
C	-4.741795	2.546921	0.089411	
H	-4.329734	1.054387	1.598023	
C	-4.434394	3.017101	-1.189053	
H	-3.231876	2.732368	-2.961754	
H	-5.477425	3.072458	0.702876	
H	-4.928950	3.912104	-1.573804	
C	-3.350996	-2.096903	0.141180	
C	-3.733464	-2.969407	1.167697	
C	-3.741971	-2.369877	-1.179256	
C	-4.511016	-4.089873	0.876807	
H	-3.430598	-2.763103	2.196355	
C	-4.515677	-3.491425	-1.462599	
H	-3.433554	-1.702364	-1.990491	
C	-4.902655	-4.353155	-0.434923	
H	-4.814243	-4.761194	1.683754	
H	-4.816988	-3.694645	-2.492651	
H	-5.510007	-5.233123	-0.658753	
C	3.503672	-1.901389	0.283940	
C	3.354006	-2.752244	-0.819673	
C	4.625296	-2.026029	1.116502	
C	4.327145	-3.713837	-1.092924	
H	2.475703	-2.655812	-1.467755	
C	5.584538	-2.997142	0.845269	
H	4.739749	-1.360645	1.975911	
C	5.437750	-3.838338	-0.260387	
H	4.210752	-4.370983	-1.957409	
H	6.455767	-3.097474	1.496804	
H	6.195855	-4.596316	-0.471469	
C	3.085874	0.933287	0.200899	
C	3.973898	1.025058	-0.878717	
C	2.727985	2.093010	0.902681	
C	4.504220	2.261591	-1.243153	
H	4.250631	0.126834	-1.439442	
C	3.260511	3.324939	0.533707	
H	2.017154	2.036295	1.732701	
C	4.148495	3.411510	-0.538874	
H	5.199599	2.325724	-2.083269	
H	2.962426	4.226332	1.075141	
H	4.558363	4.381080	-0.831315	
H	0.563488	-2.639506	-5.581707	

C	0.432651	-2.259355	-4.565475	
C	-0.165185	-3.053198	-3.586622	
C	0.851159	-0.968189	-4.233369	
C	-0.337684	-2.555773	-2.291560	
H	-0.511241	-4.061704	-3.833271	
C	0.686612	-0.480870	-2.936207	
H	1.316441	-0.336205	-4.996353	
C	0.102709	-1.267320	-1.925933	
H	-0.827164	-3.202216	-1.547414	
H	1.028001	0.530775	-2.690573	
C	1.071171	-0.488515	2.939379	
C	-1.251854	-0.471792	2.849174	
C	1.066772	-0.287572	4.318677	
C	-1.351011	-0.274385	4.223521	
C	-0.168421	-0.185328	4.952746	
H	2.011855	-0.203913	4.852907	
H	-0.209737	-0.023562	6.031821	
H	-2.333285	-0.177135	4.682976	
O	2.239632	-0.560905	2.282529	
O	-2.369744	-0.568166	2.112971	
N	-0.064321	-0.599404	2.227959	
C	-0.610679	5.863977	-0.004603	
C	0.052437	6.082290	-1.213358	
C	0.564659	5.000342	-1.931791	
C	0.418180	3.704698	-1.443000	
C	-0.240356	3.480820	-0.227583	
C	-0.756506	4.568685	0.485588	
H	-1.015711	6.709670	0.556925	
H	0.169100	7.098813	-1.597840	
H	1.084867	5.169936	-2.877995	
H	0.823731	2.850765	-1.989641	
H	-1.270930	4.366308	1.427937	
C	-0.400595	2.106809	0.352200	
O	-0.930332	1.943783	1.449553	
O	0.067081	1.171946	-0.417608	

Compound mer-II-6

Ru	-0.111762	-0.579920	0.076669	
P	2.101319	-0.886172	0.537423	
P	-2.277419	-0.004906	0.448470	
C	-2.958735	1.563770	-0.138991	
C	-2.534734	2.014265	-1.396391	
C	-3.822108	2.346415	0.636168	
C	-2.985019	3.243025	-1.877390	
H	-1.825020	1.415410	-1.977708	
C	-4.258654	3.575888	0.151694	
H	-4.129145	2.000150	1.625819	
C	-3.840867	4.024424	-1.103023	
H	-2.645208	3.599642	-2.852253	
H	-4.923403	4.193906	0.759771	
H	-4.178919	4.994690	-1.474519	
C	-3.599602	-1.231179	0.215057	
C	-3.707790	-2.319390	1.094843	
C	-4.388146	-1.206855	-0.944124	

C	-4.588985	-3.362147	0.818022	
H	-3.099191	-2.343873	2.003577	
C	-5.266073	-2.253941	-1.217732	
H	-4.308202	-0.365609	-1.639498	
C	-5.366189	-3.333980	-0.340877	
H	-4.672683	-4.201512	1.512632	
H	-5.877081	-2.224728	-2.122729	
H	-6.053767	-4.154198	-0.558756	
C	3.009341	-2.430344	0.238403	
C	2.665439	-3.171820	-0.900953	
C	4.025470	-2.889297	1.087791	
C	3.339014	-4.358081	-1.191438	
H	1.872416	-2.807513	-1.565152	
C	4.684989	-4.081211	0.798837	
H	4.291590	-2.311034	1.976076	
C	4.344349	-4.814174	-0.340001	
H	3.073102	-4.928675	-2.084019	
H	5.473208	-4.440934	1.464392	
H	4.867139	-5.747205	-0.563269	
C	3.292799	0.437353	0.198485	
C	4.210695	0.322984	-0.853718	
C	3.172375	1.656194	0.881828	
C	5.002150	1.413597	-1.211028	
H	4.304252	-0.620622	-1.400262	
C	3.965568	2.741056	0.521066	
H	2.445402	1.762121	1.692793	
C	4.879752	2.622323	-0.526297	
H	5.718149	1.317139	-2.030476	
H	3.851343	3.692321	1.046910	
H	5.494077	3.478643	-0.814228	
O	-0.557753	-2.820860	0.310723	
C	-0.904068	-3.774669	-0.268251	
O	-1.242950	-4.752352	-0.787882	
H	0.027238	-1.721996	-5.820294	
C	-0.017401	-1.489562	-4.753414	
C	-1.021783	-2.029318	-3.952554	
C	0.923190	-0.635292	-4.171946	
C	-1.073020	-1.725464	-2.587999	
H	-1.781036	-2.684250	-4.391102	
C	0.867522	-0.342835	-2.809541	
H	1.711882	-0.193972	-4.789487	
C	-0.120792	-0.891803	-1.964937	
H	-1.908113	-2.142338	-2.006319	
H	1.614061	0.336886	-2.381496	
C	1.018749	-0.523743	2.938574	
C	-1.247450	-0.010498	2.877415	
C	1.072822	-0.342989	4.319683	
C	-1.287126	0.187336	4.255441	
C	-0.105178	0.014921	4.969986	
H	2.018963	-0.472459	4.842817	
H	-0.099680	0.169723	6.050908	
H	-2.222432	0.482331	4.728152	
O	2.136516	-0.846665	2.267184	
O	-2.369933	0.127758	2.158154	
N	-0.119191	-0.374466	2.240035	

C	0.760332	6.087388	0.114722	
C	1.464911	6.165762	-1.087811	
C	1.708877	5.007568	-1.828398	
C	1.255648	3.774298	-1.366878	
C	0.554451	3.689040	-0.157174	
C	0.305737	4.854389	0.576514	
H	0.565116	6.993894	0.693416	
H	1.823186	7.132812	-1.450204	
H	2.259969	5.067639	-2.770532	
H	1.448877	2.857802	-1.929421	
H	-0.248079	4.761625	1.513668	
C	0.076014	2.376002	0.389755	
O	-0.521762	2.321812	1.464901	
O	0.364199	1.371766	-0.374555	

Compound mer-II-TS6-1

Ru	0.103903	-0.711115	-0.062134	
P	2.392046	-0.545378	0.240930	
P	-2.140246	-0.827361	0.473232	
C	-3.317292	0.523379	0.219177	
C	-3.009520	1.497062	-0.738374	
C	-4.496952	0.625103	0.967047	
C	-3.883642	2.559201	-0.955710	
H	-2.070755	1.433925	-1.297828	
C	-5.361391	1.695523	0.752964	
H	-4.731226	-0.129953	1.722513	
C	-5.057117	2.660293	-0.209323	
H	-3.635163	3.318998	-1.700463	
H	-6.277292	1.780021	1.342449	
H	-5.737697	3.499292	-0.372595	
C	-3.089244	-2.331153	0.100332	
C	-2.579250	-3.560793	0.541926	
C	-4.247765	-2.310671	-0.688297	
C	-3.232337	-4.746385	0.221063	
H	-1.660006	-3.584497	1.132807	
C	-4.893686	-3.502126	-1.014712	
H	-4.645587	-1.359334	-1.052747	
C	-4.389975	-4.719076	-0.558082	
H	-2.830594	-5.699029	0.572889	
H	-5.797714	-3.477655	-1.627360	
H	-4.898298	-5.651546	-0.814184	
C	3.624786	-1.871366	0.093181	
C	3.184502	-3.198116	-0.015228	
C	4.999949	-1.600708	0.161198	
C	4.111361	-4.237113	-0.062509	
H	2.115063	-3.416437	-0.074785	
C	5.920159	-2.644219	0.114062	
H	5.350878	-0.569264	0.252028	
C	5.476604	-3.962324	0.000149	
H	3.762902	-5.267755	-0.156782	
H	6.989524	-2.427351	0.165967	
H	6.200948	-4.779260	-0.042270	
C	3.250474	0.941422	-0.330345	
C	3.751757	0.942764	-1.641176	

C	3.308573	2.109268	0.437608	
C	4.317215	2.101223	-2.168559	
H	3.688627	0.035890	-2.252302	
C	3.882765	3.262283	-0.094348	
H	2.899227	2.116680	1.449863	
C	4.385370	3.261323	-1.394952	
H	4.707157	2.096911	-3.188891	
H	3.921524	4.172596	0.508446	
H	4.829916	4.169056	-1.809909	
O	0.061322	-2.742499	-0.899841	
C	0.650397	-2.035115	-1.757563	
O	1.554700	-2.150610	-2.541055	
H	-2.127072	1.310300	-5.162377	
C	-1.635316	0.792446	-4.335316	
C	-2.196790	-0.365874	-3.799725	
C	-0.426470	1.277792	-3.823347	
C	-1.576114	-1.008321	-2.729989	
H	-3.128471	-0.766789	-4.208017	
C	0.211782	0.613812	-2.782042	
H	0.024328	2.178206	-4.249348	
C	-0.378023	-0.513739	-2.178976	
H	-2.011344	-1.924415	-2.318468	
H	1.160874	0.995064	-2.395165	
C	1.367138	-0.455303	2.684778	
C	-0.924463	-0.821777	2.801379	
C	1.463727	-0.329822	4.068807	
C	-0.912475	-0.725952	4.189819	
C	0.301892	-0.478539	4.818386	
H	2.433354	-0.115391	4.514819	
H	0.341884	-0.384648	5.905406	
H	-1.852218	-0.812261	4.731964	
O	2.464581	-0.283026	1.939221	
O	-2.085154	-1.021798	2.174155	
N	0.204340	-0.736942	2.062437	
C	-0.750838	5.868062	1.270310	
C	0.010609	6.334632	0.196991	
C	0.639292	5.426926	-0.656743	
C	0.512270	4.057064	-0.436364	
C	-0.242438	3.583399	0.644795	
C	-0.878605	4.499325	1.491067	
H	-1.247960	6.577853	1.936306	
H	0.110937	7.409137	0.023451	
H	1.232515	5.789731	-1.500598	
H	0.997733	3.335334	-1.097455	
H	-1.474609	4.105642	2.317635	
C	-0.415611	2.114618	0.903458	
O	-1.164709	1.719167	1.796937	
O	0.260217	1.367406	0.091646	

Optimized with the M06-L DFT functional, def2-SVP basis set in gas phase for 298.15 K and depicted in Figure 2 of the main text.

Compound fac-II-1

Ru	0.440383	0.222564	0.513938	
C	1.331044	-1.313711	-3.425179	
C	2.561348	-0.718034	-3.732172	
C	3.156280	-0.935211	-4.972555	
C	2.529279	-1.749352	-5.917043	
C	1.304147	-2.346872	-5.617038	
C	0.708516	-2.129268	-4.377814	
H	3.041648	-0.088610	-2.980156	
H	4.116595	-0.468630	-5.205845	
H	0.812607	-2.985534	-6.355175	
H	-0.249980	-2.584036	-4.119279	
O	-0.451283	-1.590949	-1.883638	
C	0.663500	-1.089188	-2.102041	
O	1.338276	-0.367459	-1.275049	
H	2.997531	-1.919125	-6.889888	
P	-0.877537	-1.515773	0.829347	
P	-0.875204	1.858229	-0.140092	
C	-0.178697	-3.186115	0.752756	
C	-0.903894	-4.280539	1.242917	
C	1.112536	-3.375581	0.246814	
C	-0.344683	-5.555634	1.214715	
H	-1.908464	-4.132897	1.649270	
C	1.663928	-4.654348	0.216950	
H	1.684950	-2.516393	-0.110228	
C	0.937371	-5.743452	0.697570	
H	-0.912959	-6.406429	1.597594	
H	2.669308	-4.799323	-0.184239	
H	1.373012	-6.745225	0.671365	
C	-2.653041	-1.735555	0.503989	
C	-3.065694	-2.518501	-0.583640	
C	-3.614199	-1.076678	1.283630	
C	-4.422599	-2.655723	-0.867589	
H	-2.316467	-3.010595	-1.207902	
C	-4.968793	-1.215567	0.991203	
H	-3.313137	-0.451956	2.129378	
C	-5.375699	-2.009265	-0.080655	
H	-4.736935	-3.274938	-1.711239	
H	-5.709610	-0.697703	1.604925	
H	-6.439292	-2.120111	-0.306157	
C	-2.664752	1.806470	-0.447047	
C	-3.599207	2.581865	0.250953	
C	-3.098487	0.922263	-1.447469	
C	-4.954761	2.484178	-0.063480	
H	-3.263478	3.264878	1.035350	
C	-4.450979	0.843891	-1.765718	
H	-2.372617	0.278438	-1.957691	
C	-5.379597	1.624109	-1.075059	
H	-5.682411	3.089337	0.482713	
H	-4.783804	0.154942	-2.545408	
H	-6.442178	1.553187	-1.320457	
C	-0.236692	3.095871	-1.293434	
C	-0.966663	4.251061	-1.610538	
C	1.009669	2.867656	-1.893620	
C	-0.447509	5.174595	-2.512471	

H	-1.944571	4.424150	-1.152072	
C	1.516291	3.792595	-2.804864	
H	1.572987	1.965377	-1.642202	
C	0.792466	4.943597	-3.111952	
H	-1.014935	6.075842	-2.755362	
H	2.483920	3.610238	-3.277714	
H	1.193261	5.666221	-3.826924	
C	-0.922661	2.055743	2.441946	
C	-0.963280	-0.189516	3.108039	
C	-1.480639	2.475327	3.647446	
C	-1.506767	0.148527	4.350129	
C	-1.712292	1.500507	4.620497	
O	-0.960423	-1.424710	2.629383	
O	-0.854872	2.826024	1.353631	
N	-0.502805	0.779756	2.281287	
H	-1.813576	-0.640205	5.035674	
H	-2.144559	1.794446	5.579599	
H	-1.764755	3.518231	3.781467	
C	6.247454	-0.378171	2.693164	
C	6.929799	0.824300	2.499734	
C	6.277787	1.913559	1.918875	
C	4.945667	1.802059	1.531494	
C	4.257373	0.597587	1.724429	
C	4.915209	-0.492986	2.307131	
H	6.759554	-1.229696	3.147389	
H	7.975909	0.912993	2.803150	
H	6.813383	2.853838	1.768114	
H	4.415357	2.640308	1.074823	
H	4.362095	-1.423881	2.448000	
C	2.840962	0.476579	1.310107	
O	2.214087	-0.615602	1.490535	
O	2.244374	1.461006	0.772557	

Compound fac-II-TS1-2

Ru	0.212377	-0.010616	-0.805729	
P	-1.961924	-0.369541	-1.168348	
P	0.639658	-0.808696	1.161775	
C	-2.886323	0.752683	-2.252902	
C	-2.408551	2.058827	-2.422688	
C	-4.065508	0.350866	-2.898170	
C	-3.108976	2.956596	-3.228154	
H	-1.488594	2.368744	-1.918327	
C	-4.751440	1.247925	-3.710048	
H	-4.443731	-0.666282	-2.763950	
C	-4.275680	2.551730	-3.872664	
H	-2.736576	3.976258	-3.350221	
H	-5.666185	0.932142	-4.216753	
H	-4.822335	3.254544	-4.505805	
C	-3.220404	-1.043283	-0.043602	
C	-3.464230	-0.305341	1.125091	
C	-3.937581	-2.220694	-0.289421	
C	-4.443080	-0.728046	2.019495	
H	-2.866598	0.588674	1.338803	
C	-4.905545	-2.644500	0.621110	

H	-3.739736	-2.802044	-1.193518	
C	-5.164864	-1.895958	1.768388	
H	-4.631270	-0.150726	2.927674	
H	-5.464167	-3.563717	0.428773	
H	-5.927386	-2.229700	2.476483	
C	-0.562119	-1.436552	2.366361	
C	-0.870931	-0.654104	3.488267	
C	-1.206433	-2.668145	2.180646	
C	-1.794317	-1.115017	4.423358	
H	-0.389370	0.317647	3.617526	
C	-2.132162	-3.118940	3.118154	
H	-0.987570	-3.289422	1.307630	
C	-2.422106	-2.347210	4.242970	
H	-2.023889	-0.505356	5.300373	
H	-2.629131	-4.079887	2.966961	
H	-3.146402	-2.705807	4.978551	
C	1.991306	-0.132789	2.151500	
C	2.468679	-0.878507	3.238725	
C	2.572244	1.099973	1.837140	
C	3.522566	-0.390231	4.006062	
H	2.017456	-1.844698	3.481181	
C	3.620811	1.584762	2.615736	
H	2.215990	1.659601	0.970580	
C	4.096380	0.843136	3.696423	
H	3.896597	-0.975471	4.848955	
H	4.073360	2.548262	2.370155	
H	4.921110	1.227120	4.301486	
C	0.857043	-2.892062	-0.384601	
C	-0.851158	-2.582906	-1.945928	
C	0.937881	-4.252958	-0.669313	
C	-0.852377	-3.934184	-2.283312	
C	0.100449	-4.748394	-1.668740	
O	-1.815661	-1.726494	-2.306013	
O	1.411643	-2.329929	0.691377	
N	0.104302	-2.074253	-1.146090	
H	-1.599081	-4.323032	-2.974322	
H	0.136218	-5.811058	-1.917901	
H	1.596931	-4.892040	-0.083893	
C	6.415673	0.703634	-0.888547	
C	7.219195	-0.085444	-1.712580	
C	6.631832	-1.017021	-2.570699	
C	5.247294	-1.159287	-2.601845	
C	4.434710	-0.374155	-1.775441	
C	5.030379	0.560609	-0.920492	
H	6.873454	1.435003	-0.217153	
H	8.306240	0.026651	-1.687324	
H	7.259775	-1.634585	-3.218004	
H	4.759823	-1.880173	-3.262152	
H	4.388550	1.172222	-0.284418	
C	2.945528	-0.570492	-1.826233	
O	2.284454	0.199691	-1.010537	
O	2.451035	-1.395258	-2.589386	
C	-0.240786	6.163769	-0.295293	
C	-0.759010	6.738458	0.866203	
C	-1.090860	5.930067	1.954560	

C	-0.907015	4.552184	1.880356	
C	-0.391801	3.967343	0.717149	
C	-0.057301	4.785217	-0.370527	
H	0.024827	6.796405	-1.145838	
H	-0.902717	7.820286	0.924100	
H	-1.494579	6.379213	2.865322	
H	-1.158201	3.898477	2.718190	
H	0.354501	4.321995	-1.269624	
C	-0.220214	2.479988	0.658684	
O	0.251387	2.035057	-0.458696	
O	-0.527260	1.779669	1.634345	

Compound fac-II-2

Ru	0.199274	-0.050514	-0.829717	
P	-1.989647	0.091494	-1.235133	
P	0.364151	-1.116477	1.053287	
C	-2.615871	1.501522	-2.190174	
C	-1.872734	2.689185	-2.204027	
C	-3.830362	1.428962	-2.889124	
C	-2.345332	3.796371	-2.908686	
H	-0.926588	2.742342	-1.657346	
C	-4.288638	2.533273	-3.599598	
H	-4.414972	0.504988	-2.875351	
C	-3.548334	3.718276	-3.606905	
H	-1.766652	4.722881	-2.909698	
H	-5.231560	2.473803	-4.147857	
H	-3.916109	4.585569	-4.160274	
C	-3.404317	-0.406267	-0.208181	
C	-3.534201	0.254002	1.023431	
C	-4.341380	-1.376634	-0.583050	
C	-4.613756	-0.032451	1.853298	
H	-2.771202	0.976198	1.336539	
C	-5.411205	-1.668864	0.263102	
H	-4.234706	-1.899024	-1.537088	
C	-5.553245	-0.992474	1.473835	
H	-4.711742	0.483846	2.811041	
H	-6.141829	-2.426717	-0.029846	
H	-6.395827	-1.221615	2.130902	
C	-0.977202	-1.561562	2.193097	
C	-1.135504	-0.847031	3.388631	
C	-1.872223	-2.594672	1.879111	
C	-2.164157	-1.181456	4.266270	
H	-0.453548	-0.026409	3.620422	
C	-2.901366	-2.918476	2.759124	
H	-1.770589	-3.159199	0.947857	
C	-3.045147	-2.217075	3.955893	
H	-2.276488	-0.627490	5.201215	
H	-3.594601	-3.723923	2.506078	
H	-3.851474	-2.475871	4.646703	
C	1.824359	-0.860044	2.088001	
C	2.082667	-1.753695	3.137497	
C	2.717883	0.182769	1.819741	
C	3.229607	-1.601045	3.911656	
H	1.388863	-2.573587	3.343212	

C	3.862649	0.327816	2.599729	
H	2.524602	0.861057	0.986493	
C	4.118896	-0.559862	3.643691	
H	3.431051	-2.301126	4.725506	
H	4.561866	1.138712	2.384050	
H	5.019264	-0.443140	4.251494	
C	0.179770	-3.036261	-0.693712	
C	-1.358209	-2.211060	-2.242590	
C	-0.045563	-4.350157	-1.102636	
C	-1.663493	-3.490005	-2.698651	
C	-0.940776	-4.552896	-2.150079	
O	-2.100821	-1.129986	-2.519645	
O	0.757942	-2.728402	0.463553	
N	-0.325090	-2.001541	-1.400278	
H	-2.467966	-3.634697	-3.418476	
H	-1.145240	-5.570472	-2.490108	
H	0.429172	-5.170016	-0.566360	
C	6.268357	0.829685	-1.552768	
C	7.159472	-0.172283	-1.939717	
C	6.688231	-1.460692	-2.198229	
C	5.331675	-1.744945	-2.068405	
C	4.431549	-0.745582	-1.680627	
C	4.910389	0.545514	-1.424372	
H	6.636314	1.839187	-1.351849	
H	8.224641	0.051573	-2.040370	
H	7.385035	-2.246381	-2.501258	
H	4.935086	-2.744520	-2.260069	
H	4.199103	1.318693	-1.125020	
C	2.977603	-1.096630	-1.531331	
O	2.235384	-0.083864	-1.183982	
O	2.588964	-2.243014	-1.721491	
C	1.143931	5.960313	0.469772	
C	0.777934	6.479751	1.712444	
C	0.260818	5.634482	2.695369	
C	0.108939	4.275303	2.435667	
C	0.470455	3.747004	1.190430	
C	0.991744	4.600696	0.209060	
H	1.553932	6.620497	-0.298524	
H	0.898354	7.546669	1.916276	
H	-0.023797	6.039696	3.669526	
H	-0.291495	3.593402	3.188698	
H	1.281813	4.177583	-0.755098	
C	0.288900	2.282228	0.933596	
O	0.648639	1.891992	-0.242472	
O	-0.176305	1.548952	1.818818	

Compound fac-II-3

Ru	-0.062798	-0.283885	-0.593899	
P	2.116551	0.126090	-0.722917	
P	-0.930200	1.379737	0.548566	
C	3.327657	-1.220256	-0.782459	
C	3.185436	-2.237404	0.169273	
C	4.402133	-1.247642	-1.680513	

C	4.122192	-3.267161	0.234890	
H	2.322188	-2.232833	0.841341	
C	5.323454	-2.290221	-1.622206	
H	4.506228	-0.460085	-2.430813	
C	5.189299	-3.295070	-0.661520	
H	4.007228	-4.055834	0.982510	
H	6.156356	-2.317725	-2.328916	
H	5.920470	-4.105823	-0.616334	
C	3.035377	1.452730	0.123877	
C	2.944386	1.492529	1.523198	
C	3.834161	2.384333	-0.550313	
C	3.667104	2.443014	2.238786	
H	2.281894	0.794092	2.047664	
C	4.541294	3.343677	0.173694	
H	3.902068	2.358245	-1.640824	
C	4.465208	3.368849	1.565783	
H	3.590793	2.472086	3.328188	
H	5.160468	4.073003	-0.354346	
H	5.023785	4.120293	2.129324	
C	-0.071802	2.759596	1.367190	
C	-0.089423	2.856579	2.765088	
C	0.618791	3.722723	0.618019	
C	0.563263	3.911450	3.398869	
H	-0.614036	2.098928	3.350549	
C	1.272075	4.772572	1.258073	
H	0.653453	3.665181	-0.473342	
C	1.242718	4.870819	2.648698	
H	0.538040	3.984399	4.488728	
H	1.808903	5.516020	0.664380	
H	1.753931	5.696931	3.149182	
C	-2.503880	1.225779	1.437383	
C	-3.253625	2.388303	1.663543	
C	-2.998149	-0.013215	1.855933	
C	-4.485923	2.308834	2.307450	
H	-2.874663	3.357330	1.327738	
C	-4.228779	-0.084475	2.503511	
H	-2.431835	-0.920479	1.643987	
C	-4.973343	1.072335	2.729582	
H	-5.068278	3.217289	2.476639	
H	-4.614827	-1.055905	2.821252	
H	-5.941233	1.010008	3.232540	
C	-0.847825	2.259123	-1.926442	
C	1.185516	1.444027	-2.733071	
C	-0.886468	3.251917	-2.906958	
C	1.241087	2.414056	-3.729076	
C	0.149693	3.281242	-3.836280	
O	2.238506	0.688000	-2.385966	
O	-1.598702	2.289986	-0.833906	
N	0.072830	1.272197	-1.990088	
H	2.130393	2.507764	-4.350900	
H	0.152631	4.051067	-4.611043	
H	-1.678927	3.998082	-2.885959	
C	-6.058614	-2.098133	-0.494834	
C	-7.005445	-1.605352	-1.393555	
C	-6.608795	-0.744748	-2.418736	

C	-5.271415	-0.378559	-2.542482	
C	-4.316894	-0.860181	-1.638775	
C	-4.721438	-1.726382	-0.615983	
H	-6.366303	-2.777439	0.304708	
H	-8.054948	-1.895144	-1.296951	
H	-7.348587	-0.359804	-3.125277	
H	-4.932052	0.288976	-3.337614	
H	-3.968974	-2.106416	0.077977	
C	-2.885052	-0.429681	-1.796687	
O	-2.105857	-0.827384	-0.840666	
O	-2.544226	0.237156	-2.773824	
C	-0.047762	-2.834021	-1.885620	
C	0.964628	-3.789652	-1.729738	
C	2.046092	-3.811321	-2.602301	
C	2.140891	-2.858994	-3.623717	
C	1.150030	-1.896462	-3.773347	
C	0.040512	-1.883133	-2.913900	
H	-0.927766	-2.855763	-1.240401	
H	0.893695	-4.526394	-0.925293	
H	2.831236	-4.562792	-2.484243	
H	2.997565	-2.874283	-4.302610	
H	1.220438	-1.156238	-4.574353	
H	-0.779243	-1.177866	-3.090506	
C	0.588361	-4.706370	3.760583	
C	0.669248	-4.356849	5.109589	
C	0.531286	-3.021894	5.492483	
C	0.315192	-2.039493	4.529932	
C	0.232801	-2.382004	3.174897	
C	0.369862	-3.724664	2.797416	
H	0.693048	-5.751881	3.460381	
H	0.839334	-5.127980	5.865028	
H	0.592814	-2.747605	6.548422	
H	0.205564	-0.988635	4.805333	
H	0.298301	-3.979601	1.737718	
C	0.014160	-1.309278	2.151870	
O	-0.107878	-1.725368	0.944430	
O	-0.023939	-0.118168	2.517057	

Compound fac-II-TS3-4

Ru	-0.062361	-0.554965	-0.269409	
P	1.870487	-0.041704	-1.170957	
P	-1.087101	1.402378	0.221378	
C	3.361875	-1.045654	-0.955039	
C	3.507250	-1.707155	0.270500	
C	4.354542	-1.155794	-1.936732	
C	4.641676	-2.479056	0.510693	
H	2.710423	-1.634704	1.017605	
C	5.476593	-1.944096	-1.695657	
H	4.241392	-0.638996	-2.893388	
C	5.621698	-2.603421	-0.472999	
H	4.748428	-2.999367	1.465664	
H	6.245385	-2.044253	-2.465455	
H	6.505400	-3.219270	-0.289381	

C	2.521856	1.653924	-1.333862	
C	2.660399	2.394197	-0.149812	
C	2.902183	2.223500	-2.555882	
C	3.199373	3.676969	-0.188376	
H	2.314304	1.973840	0.801167	
C	3.427040	3.515225	-2.587842	
H	2.786545	1.656594	-3.483000	
C	3.584323	4.238348	-1.406209	
H	3.300134	4.248587	0.737156	
H	3.718835	3.957398	-3.543677	
H	3.997587	5.249664	-1.435657	
C	-0.538503	3.127355	0.018578	
C	-0.331806	3.934960	1.145224	
C	-0.266055	3.644059	-1.256265	
C	0.125673	5.242151	0.993388	
H	-0.526311	3.530167	2.140610	
C	0.191625	4.951144	-1.401354	
H	-0.405394	3.029679	-2.150369	
C	0.385650	5.753718	-0.277653	
H	0.277778	5.866562	1.877106	
H	0.402696	5.341254	-2.399786	
H	0.743874	6.779692	-0.393166	
C	-2.428276	1.510676	1.448642	
C	-3.394570	2.517163	1.324160	
C	-2.545283	0.563052	2.471426	
C	-4.464454	2.575913	2.215641	
H	-3.313007	3.253587	0.519884	
C	-3.611190	0.630232	3.364976	
H	-1.817293	-0.246126	2.546329	
C	-4.571969	1.634090	3.238648	
H	-5.215365	3.362441	2.110538	
H	-3.695917	-0.113240	4.160563	
H	-5.408565	1.682121	3.940041	
C	-1.699307	0.863843	-2.310667	
C	0.273511	-0.024105	-3.203812	
C	-2.164541	1.202697	-3.584969	
C	-0.102596	0.309126	-4.501880	
C	-1.369066	0.870918	-4.679240	
O	1.522426	-0.371224	-2.875085	
O	-2.222838	1.357257	-1.201792	
N	-0.602783	0.072605	-2.175082	
H	0.600843	0.173878	-5.322281	
H	-1.702184	1.135913	-5.685056	
H	-3.085871	1.775333	-3.681982	
C	-6.269021	-1.295387	0.020983	
C	-6.894627	-2.303959	-0.714214	
C	-6.130073	-3.222870	-1.435575	
C	-4.740979	-3.135441	-1.423350	
C	-4.110399	-2.131451	-0.677989	
C	-4.880570	-1.208643	0.042111	
H	-6.866743	-0.571328	0.580170	
H	-7.985213	-2.373075	-0.728004	
H	-6.621876	-4.010134	-2.011594	
H	-4.124894	-3.840432	-1.985060	
H	-4.371066	-0.423973	0.605311	

C	-2.632037	-2.014907	-0.664234	
O	-2.099364	-1.237694	0.171330	
O	-1.962177	-2.687776	-1.512109	
C	0.542899	-3.517960	0.523094	
C	1.357512	-4.636079	0.683201	
C	2.163362	-5.070667	-0.372038	
C	2.124991	-4.393424	-1.589688	
C	1.314354	-3.268149	-1.733803	
C	0.520766	-2.772676	-0.677123	
H	-0.091944	-3.202619	1.356164	
H	1.359978	-5.180279	1.632472	
H	2.807588	-5.945598	-0.248861	
H	2.736035	-4.738260	-2.428719	
H	1.301551	-2.760991	-2.703086	
H	-0.776043	-2.558274	-1.162674	
C	2.357165	-1.902756	5.325606	
C	2.522825	-0.910499	6.293251	
C	2.095061	0.392489	6.034648	
C	1.505646	0.702408	4.811947	
C	1.335256	-0.287585	3.836857	
C	1.764645	-1.594771	4.103647	
H	2.691084	-2.923440	5.527913	
H	2.986707	-1.153920	7.252387	
H	2.223126	1.169761	6.792001	
H	1.165042	1.714936	4.585959	
H	1.624007	-2.360985	3.337085	
C	0.704386	0.064900	2.523845	
O	0.508548	-0.926198	1.736402	
O	0.420740	1.257964	2.288692	

Compound fac-II-4

Ru	0.093738	-0.587617	-0.187025	
P	2.066886	-0.229006	-1.008778	
P	-1.007284	1.451428	-0.016738	
C	3.492801	-1.283561	-0.642220	
C	3.517262	-1.929209	0.600452	
C	4.541396	-1.469903	-1.551355	
C	4.585559	-2.761005	0.927525	
H	2.679476	-1.792921	1.291586	
C	5.597322	-2.316847	-1.224442	
H	4.522963	-0.966575	-2.521635	
C	5.619786	-2.961204	0.013705	
H	4.600965	-3.267235	1.895298	
H	6.407614	-2.476190	-1.939683	
H	6.449993	-3.625417	0.265696	
C	2.771410	1.433073	-1.274535	
C	2.777040	2.307113	-0.176825	
C	3.298046	1.859114	-2.501842	
C	3.330374	3.578856	-0.301428	
H	2.315883	2.000923	0.768970	
C	3.836621	3.139540	-2.621998	
H	3.280144	1.190007	-3.365762	
C	3.861004	3.996247	-1.521917	

H	3.327562	4.254649	0.556945	
H	4.241360	3.468875	-3.582227	
H	4.284149	4.999212	-1.619993	
C	-0.434974	3.140772	-0.386290	
C	-0.269634	4.063024	0.656761	
C	-0.057355	3.501814	-1.687756	
C	0.245530	5.330598	0.394510	
H	-0.537777	3.775701	1.676289	
C	0.457214	4.770414	-1.943330	
H	-0.160158	2.794006	-2.515503	
C	0.606207	5.688648	-0.904356	
H	0.365207	6.044560	1.213118	
H	0.748210	5.039841	-2.961425	
H	1.009727	6.683802	-1.107130	
C	-2.413386	1.736797	1.106276	
C	-3.360342	2.724643	0.805027	
C	-2.585811	0.939620	2.243805	
C	-4.464387	2.914964	1.633607	
H	-3.232978	3.343754	-0.087451	
C	-3.684907	1.139898	3.076463	
H	-1.872140	0.141961	2.458042	
C	-4.624208	2.126108	2.773436	
H	-5.199763	3.685817	1.391125	
H	-3.811007	0.515961	3.964035	
H	-5.485446	2.280028	3.428356	
C	-1.426756	0.592034	-2.490978	
C	0.600783	-0.370048	-3.144512	
C	-1.804282	0.786503	-3.822263	
C	0.312186	-0.182875	-4.494308	
C	-0.938028	0.344995	-4.820078	
O	1.822060	-0.678258	-2.708749	
O	-2.039167	1.205095	-1.488667	
N	-0.342239	-0.174018	-2.187445	
H	1.071472	-0.402721	-5.243531	
H	-1.202420	0.495927	-5.868926	
H	-2.715776	1.341747	-4.039819	
C	-6.260708	-0.798176	-0.020985	
C	-6.994232	-1.770451	-0.703145	
C	-6.338166	-2.815780	-1.355579	
C	-4.949296	-2.891784	-1.328533	
C	-4.210248	-1.921082	-0.636939	
C	-4.872664	-0.872088	0.015182	
H	-6.773699	0.023274	0.484303	
H	-8.085127	-1.712882	-0.728418	
H	-6.914221	-3.575197	-1.888663	
H	-4.425567	-3.703235	-1.836252	
H	-4.280927	-0.119303	0.538037	
C	-2.736468	-1.970043	-0.593895	
O	-2.078533	-1.231786	0.142681	
O	-2.196482	-2.844525	-1.418382	
C	0.222126	-3.422359	0.830619	
C	0.421317	-4.801122	0.899646	
C	0.980332	-5.491123	-0.177352	
C	1.321069	-4.780142	-1.324866	
C	1.117485	-3.397866	-1.387470	

C	0.575932	-2.664382	-0.310365	
H	-0.217450	-2.914764	1.693876	
H	0.134839	-5.343997	1.805779	
H	1.140788	-6.570917	-0.123469	
H	1.753639	-5.300962	-2.184301	
H	1.417274	-2.887701	-2.306709	
H	-1.218838	-2.850483	-1.272496	
C	1.851896	-1.444064	5.742196	
C	1.947447	-0.372451	6.631448	
C	1.619679	0.915871	6.206347	
C	1.199579	1.131250	4.896515	
C	1.100847	0.061455	3.998832	
C	1.429464	-1.229819	4.432510	
H	2.108171	-2.453244	6.074192	
H	2.278792	-0.542137	7.659041	
H	1.693665	1.755825	6.901612	
H	0.939958	2.129837	4.538731	
H	1.347227	-2.058788	3.725342	
C	0.648294	0.317485	2.591158	
O	0.511096	-0.739881	1.875802	
O	0.434834	1.488754	2.225846	

Compound fac-II-5

Ru	-0.215650	0.040896	0.982785	
P	-0.854082	-1.498191	-0.376519	
P	1.979630	0.688917	0.512324	
C	3.089657	0.128464	-0.820290	
C	2.670485	0.407287	-2.130272	
C	4.281833	-0.575691	-0.608875	
C	3.455553	0.019971	-3.212140	
H	1.711171	0.910161	-2.297826	
C	5.054082	-0.976926	-1.699033	
H	4.603891	-0.809246	0.409169	
C	4.647876	-0.672849	-2.997971	
H	3.122415	0.240065	-4.229024	
H	5.982945	-1.527637	-1.531061	
H	5.257845	-0.987366	-3.848382	
C	2.579940	2.348141	0.938457	
C	3.932732	2.642367	1.161960	
C	1.621709	3.368098	1.023029	
C	4.317383	3.941675	1.476962	
H	4.683043	1.850037	1.089974	
C	2.015139	4.670822	1.329065	
H	0.567615	3.133760	0.836715	
C	3.359529	4.955978	1.558633	
H	5.370739	4.169287	1.656245	
H	1.266376	5.464085	1.386748	
H	3.667770	5.976035	1.800021	
C	-2.585958	-1.852697	-0.770971	
C	-3.588202	-0.946833	-0.408504	
C	-2.924914	-3.055031	-1.404989	
C	-4.920725	-1.240936	-0.685330	
H	-3.315671	-0.019190	0.102158	
C	-4.260345	-3.346531	-1.674002	
H	-2.141436	-3.765239	-1.684460	

C	-5.257247	-2.438476	-1.316861	
H	-5.700809	-0.530739	-0.403350	
H	-4.522907	-4.286343	-2.165035	
H	-6.304051	-2.666687	-1.531559	
C	0.088387	-2.027585	-1.845756	
C	-0.364296	-1.684960	-3.127566	
C	1.293716	-2.732269	-1.708867	
C	0.371119	-2.058998	-4.250442	
H	-1.289387	-1.115957	-3.237292	
C	2.022249	-3.105104	-2.835472	
H	1.676716	-3.002825	-0.721102	
C	1.561365	-2.771907	-4.108481	
H	0.007148	-1.792463	-5.245635	
H	2.958911	-3.654383	-2.714811	
H	2.134533	-3.064434	-4.991885	
H	-3.854241	-0.282214	5.585668	
C	-3.260829	-0.300200	4.668288	
C	-3.217022	-1.451162	3.879867	
C	-2.550388	0.831687	4.268526	
C	-2.460821	-1.483473	2.706570	
H	-3.777041	-2.340092	4.184909	
C	-1.813972	0.804483	3.082144	
H	-2.587511	1.745913	4.867764	
C	-1.732715	-0.356955	2.292803	
H	-2.445679	-2.403536	2.114024	
H	-1.295997	1.722313	2.763503	
C	0.472957	-2.823763	1.458227	
C	2.202069	-1.382030	2.093345	
C	1.128526	-3.922659	2.016680	
C	2.931024	-2.428500	2.653835	
C	2.346318	-3.696052	2.654459	
H	0.710128	-4.919595	1.886343	
H	2.887061	-4.536869	3.094224	
H	3.934411	-2.244118	3.035589	
O	-0.555529	-2.949799	0.630377	
O	2.726623	-0.170941	1.880130	
N	0.932710	-1.565047	1.665260	
C	-3.050781	4.336747	-3.299768	
C	-3.264823	5.400042	-2.421435	
C	-2.936223	5.264070	-1.071775	
C	-2.393208	4.070805	-0.602077	
C	-2.173408	3.000023	-1.478608	
C	-2.509062	3.143230	-2.830303	
H	-3.309609	4.440832	-4.356404	
H	-3.691004	6.336839	-2.789135	
H	-3.107899	6.094150	-0.381956	
H	-2.138380	3.946685	0.452677	
H	-2.333604	2.296533	-3.497171	
C	-1.582576	1.708757	-0.999747	
O	-1.406443	0.776018	-1.800420	
O	-1.293138	1.676081	0.252918	

Compound fac-II-6

Ru	-0.252244	-0.082307	-0.799498

P	1.912069	0.760154	-0.587876	
P	-0.547524	-1.747337	0.548922	
C	0.629985	-2.176019	1.877183	
C	0.386935	-1.745182	3.188776	
C	1.810318	-2.880245	1.596030	
C	1.291742	-2.046285	4.204051	
H	-0.507459	-1.162382	3.415862	
C	2.712103	-3.175311	2.615618	
H	2.034515	-3.214781	0.579714	
C	2.450937	-2.768240	3.922837	
H	1.085871	-1.713082	5.224044	
H	3.626459	-3.726508	2.383359	
H	3.158483	-3.004243	4.721626	
C	-2.179873	-2.255031	1.164997	
C	-2.809116	-3.407963	0.676079	
C	-2.853083	-1.432493	2.080346	
C	-4.092571	-3.734419	1.107283	
H	-2.303929	-4.037881	-0.056616	
C	-4.134813	-1.771927	2.508281	
H	-2.384045	-0.509508	2.431758	
C	-4.757987	-2.920467	2.022725	
H	-4.579016	-4.630754	0.715638	
H	-4.653986	-1.123086	3.217361	
H	-5.767257	-3.177963	2.352528	
C	2.364394	2.478876	-0.966808	
C	3.656705	2.852040	-1.361792	
C	1.374410	3.458807	-0.814938	
C	3.948447	4.189475	-1.611515	
H	4.434197	2.091334	-1.473953	
C	1.675807	4.799535	-1.051687	
H	0.365800	3.161808	-0.511404	
C	2.959824	5.163745	-1.452921	
H	4.954424	4.477429	-1.925535	
H	0.901816	5.559488	-0.921903	
H	3.195833	6.213756	-1.641548	
C	3.217473	0.219070	0.560201	
C	2.958122	0.428517	1.923558	
C	4.419455	-0.380933	0.164204	
C	3.913478	0.079463	2.873692	
H	1.995654	0.852650	2.233044	
C	5.361573	-0.747591	1.125268	
H	4.619145	-0.557159	-0.895887	
C	5.115219	-0.508597	2.476647	
H	3.708779	0.248846	3.933385	
H	6.298058	-1.217076	0.814110	
H	5.858891	-0.791961	3.225575	
C	2.104151	-1.213708	-2.286094	
C	0.640535	-2.850915	-1.482607	
C	2.837853	-2.160514	-2.998934	
C	1.314608	-3.857822	-2.171564	
C	2.392559	-3.482405	-2.972521	
H	3.747871	-1.857960	-3.515600	
H	2.942337	-4.246282	-3.526341	
H	1.023330	-4.897097	-2.026873	
O	2.533500	0.034306	-2.092283	

O	-0.251522	-3.109396	-0.530548	
N	0.934081	-1.544751	-1.689539	
O	-0.338687	1.490469	-2.718391	
C	-1.401653	1.974906	-2.807805	
O	-2.429311	2.488286	-2.940007	
H	-5.319411	-1.770240	-3.587212	
C	-4.404940	-1.491921	-3.057183	
C	-3.157600	-1.843940	-3.570335	
C	-4.470566	-0.773538	-1.862821	
C	-1.990648	-1.491652	-2.886712	
H	-3.088666	-2.397978	-4.511303	
C	-3.302184	-0.423697	-1.186391	
H	-5.441964	-0.483935	-1.450902	
C	-2.030410	-0.775062	-1.675585	
H	-1.028312	-1.776856	-3.327584	
H	-3.385491	0.139843	-0.252329	
C	-3.349545	4.983808	1.122607	
C	-3.283482	5.391247	2.455792	
C	-2.590713	4.615274	3.386481	
C	-1.966574	3.437625	2.984431	
C	-2.023018	3.024303	1.647631	
C	-2.721792	3.807479	0.719002	
H	-3.897759	5.585996	0.393856	
H	-3.775611	6.314787	2.770976	
H	-2.538877	4.932059	4.431170	
H	-1.420609	2.811288	3.693282	
H	-2.775834	3.475089	-0.319783	
C	-1.331879	1.754399	1.246278	
O	-1.349933	1.511710	-0.021676	
O	-0.801093	1.036970	2.103628	

Compound fac-II-TS6-1

Ru	-0.183401	-0.005171	-0.888007	
P	1.937101	0.723834	-0.617514	
P	-0.501918	-1.573691	0.613107	
C	0.629690	-2.016026	1.972384	
C	0.360406	-1.546800	3.265317	
C	1.797358	-2.756102	1.739552	
C	1.228362	-1.845028	4.312847	
H	-0.527909	-0.938639	3.452052	
C	2.663246	-3.047487	2.791028	
H	2.038433	-3.119184	0.736542	
C	2.376071	-2.601913	4.080383	
H	1.003720	-1.482241	5.318613	
H	3.569489	-3.626638	2.598561	
H	3.055158	-2.835948	4.903945	
C	-2.151750	-1.992735	1.254401	
C	-2.761151	-3.220472	0.964944	
C	-2.843006	-1.036615	2.013446	
C	-4.048312	-3.482629	1.429407	
H	-2.237714	-3.962226	0.360638	
C	-4.127103	-1.311473	2.478459	
H	-2.374528	-0.073580	2.233967	
C	-4.733816	-2.532205	2.184711	

H	-4.520618	-4.439318	1.193447	
H	-4.658385	-0.560151	3.067051	
H	-5.744312	-2.742526	2.543170	
C	2.369673	2.431736	-1.037440	
C	3.707248	2.828370	-1.183512	
C	1.341399	3.369800	-1.199290	
C	4.009879	4.148656	-1.500090	
H	4.511591	2.099931	-1.046551	
C	1.653349	4.694064	-1.502853	
H	0.300308	3.057184	-1.087032	
C	2.982900	5.082267	-1.656540	
H	5.051816	4.454365	-1.619047	
H	0.849425	5.423610	-1.621893	
H	3.224083	6.120442	-1.897125	
C	3.169610	0.247195	0.628743	
C	2.849195	0.563689	1.958475	
C	4.379421	-0.393600	0.333632	
C	3.754293	0.272163	2.974744	
H	1.880227	1.023541	2.187602	
C	5.271464	-0.696783	1.362299	
H	4.626499	-0.645876	-0.700641	
C	4.964864	-0.356543	2.678949	
H	3.504266	0.522432	4.008381	
H	6.215800	-1.195644	1.130951	
H	5.669046	-0.591010	3.481156	
C	2.168161	-1.309229	-2.221465	
C	0.625537	-2.846093	-1.368076	
C	2.887664	-2.319138	-2.859815	
C	1.279790	-3.914658	-1.980164	
C	2.390165	-3.619878	-2.771978	
H	3.826621	-2.082450	-3.358522	
H	2.928762	-4.433385	-3.262846	
H	0.956811	-4.934797	-1.777759	
O	2.638599	-0.075825	-2.045483	
O	-0.282195	-3.006296	-0.409500	
N	0.964953	-1.569879	-1.660300	
O	-0.266399	1.118625	-2.808123	
C	-1.491547	1.081913	-2.840104	
O	-2.468724	1.629539	-3.218034	
H	-5.044668	-3.048663	-2.668173	
C	-4.210415	-2.370828	-2.468314	
C	-3.006287	-2.527202	-3.155709	
C	-4.356239	-1.339757	-1.534354	
C	-1.943128	-1.665057	-2.890608	
H	-2.899158	-3.319927	-3.900949	
C	-3.295572	-0.479427	-1.283668	
H	-5.302466	-1.215183	-1.000791	
C	-2.054245	-0.631573	-1.937945	
H	-1.004410	-1.787771	-3.443485	
H	-3.416605	0.342914	-0.571111	
C	-3.578648	4.932033	0.723987	
C	-3.577721	5.423877	2.030266	
C	-2.820793	4.786035	3.014457	
C	-2.067269	3.660538	2.692200	
C	-2.062125	3.162357	1.383806	

C	-2.824577	3.806675	0.399472	
H	-4.173143	5.429106	-0.046479	
H	-4.169807	6.307295	2.282422	
H	-2.819038	5.170918	4.037342	
H	-1.465231	3.142948	3.442448	
H	-2.819507	3.408192	-0.618151	
C	-1.241748	1.948129	1.064976	
O	-1.294749	1.595579	-0.176249	
O	-0.605669	1.365296	1.952017	

Optimized with the M06-L DFT functional, def2-TZVP basis set in the presence of benzene as solvent for 298.15 K and 373 K and depicted in Figure 3 of the main text.

Compound mer-II-1

Ru	-0.240293	0.093130	0.203133	
C	-3.807509	-0.056404	-1.583594	
C	-3.907149	-0.150682	-2.970468	
C	-5.150600	-0.242890	-3.571520	
C	-6.300333	-0.242531	-2.792770	
C	-6.205584	-0.148773	-1.410340	
C	-4.964167	-0.055235	-0.805815	
H	-2.999171	-0.152534	-3.559274	
H	-5.226175	-0.316776	-4.648751	
H	-7.102998	-0.149538	-0.805119	
H	-4.868920	0.015052	0.270031	
O	-2.390399	0.150323	0.322309	
C	-2.486167	0.036584	-0.941194	
O	-1.419216	0.004429	-1.630009	
H	-7.272232	-0.316209	-3.264088	
P	-0.198803	-2.136857	0.617481	
P	0.044696	2.327471	0.494381	
C	0.992209	-3.257549	-0.141105	
C	1.551887	-4.326621	0.555695	
C	1.370048	-3.017095	-1.460797	
C	2.490044	-5.136851	-0.060616	
H	1.265746	-4.509552	1.583916	
C	2.303948	-3.837210	-2.075546	
H	0.950584	-2.169814	-1.991817	
C	2.867244	-4.892609	-1.374822	
H	2.932318	-5.959682	0.486327	
H	2.603420	-3.639773	-3.096887	
H	3.606638	-5.524162	-1.850546	
C	-1.744938	-3.074021	0.656471	
C	-2.043987	-4.021815	-0.321152	
C	-2.725053	-2.723674	1.587586	
C	-3.296361	-4.616444	-0.358920	
H	-1.293493	-4.297533	-1.052553	
C	-3.968696	-3.328517	1.554719	

H	-2.509531	-1.970261	2.335873	
C	-4.258354	-4.272741	0.578274	
H	-3.517841	-5.353156	-1.120315	
H	-4.718433	-3.056951	2.286928	
H	-5.234694	-4.739185	0.548671	
C	-1.271326	3.563174	0.433278	
C	-1.387693	4.590071	1.368459	
C	-2.197463	3.470649	-0.605126	
C	-2.421522	5.505994	1.265958	
H	-0.672263	4.664572	2.177461	
C	-3.223750	4.396450	-0.710601	
H	-2.108364	2.672028	-1.333574	
C	-3.338401	5.411280	0.227643	
H	-2.512062	6.298506	1.997780	
H	-3.939040	4.316932	-1.519227	
H	-4.145503	6.128693	0.152547	
C	1.479415	3.160346	-0.227568	
C	1.342273	4.020571	-1.315225	
C	2.757487	2.832463	0.226837	
C	2.465041	4.551207	-1.931431	
H	0.354884	4.280195	-1.679119	
C	3.875786	3.369248	-0.387346	
H	2.877445	2.153859	1.063319	
C	3.731945	4.227296	-1.468749	
H	2.348627	5.222902	-2.772267	
H	4.862644	3.104751	-0.028920	
H	4.607788	4.641799	-1.951352	
C	0.621297	1.267983	2.806824	
C	0.501508	-1.040905	2.859564	
C	1.029610	1.320903	4.126582	
C	0.900911	-1.071319	4.181405	
C	1.170872	0.128830	4.813684	
O	0.205345	-2.192034	2.243387	
O	0.477835	2.411633	2.120567	
N	0.361659	0.110435	2.164765	
H	0.997553	-2.024852	4.676672	
H	1.490617	0.135477	5.846721	
H	1.226841	2.281126	4.577369	
C	6.240953	-1.061619	-1.261812	
C	6.264960	-0.324936	-2.438694	
C	5.127686	0.356745	-2.851374	
C	3.970450	0.300910	-2.091566	
C	3.941447	-0.431365	-0.906503	
C	5.085663	-1.111752	-0.498734	
H	7.126150	-1.595916	-0.939747	
H	7.168839	-0.282648	-3.033717	
H	5.144876	0.933755	-3.767870	
H	3.077059	0.830201	-2.397601	
H	5.043044	-1.678113	0.423182	
C	2.706394	-0.503156	-0.061258	
O	2.729517	-1.061028	1.036703	
O	1.677969	0.054541	-0.604607	

Compound mer-II-TS1-2

Ru	0.004006	0.432550	-0.417497	
O	-2.920126	1.446317	-2.528123	
O	-1.526063	1.832749	-0.830117	
C	-2.695473	1.569584	-1.328734	
P	-1.305505	-1.423552	-0.111843	
P	1.402903	2.188597	0.016758	
C	3.181771	1.884332	0.031049	
C	3.722412	1.018429	0.982204	
C	3.997922	2.377875	-0.986144	
C	5.059410	0.664992	0.922861	
H	3.092336	0.609501	1.763906	
C	5.335103	2.017404	-1.044386	
H	3.587366	3.047843	-1.732523	
C	5.866684	1.161541	-0.091364	
H	5.468427	-0.010696	1.663196	
H	5.962509	2.408463	-1.834880	
H	6.910278	0.878418	-0.139621	
C	1.243574	3.883372	-0.574557	
C	2.011849	4.906791	-0.012244	
C	0.356468	4.173175	-1.609454	
C	1.885341	6.202937	-0.477135	
H	2.706855	4.682923	0.788632	
C	0.243562	5.474002	-2.078416	
H	-0.257402	3.381078	-2.020018	
C	1.003351	6.485667	-1.513377	
H	2.476963	6.994495	-0.035678	
H	-0.446227	5.695822	-2.882147	
H	0.909620	7.500663	-1.878244	
C	-0.562177	-3.063271	-0.323234	
C	0.128999	-3.331452	-1.502681	
C	-0.668431	-4.052445	0.651503	
C	0.702173	-4.576790	-1.708165	
H	0.242722	-2.554713	-2.250476	
C	-0.087156	-5.292349	0.445274	
H	-1.188295	-3.843218	1.577816	
C	0.596989	-5.556870	-0.733445	
H	1.247791	-4.773238	-2.622132	
H	-0.163945	-6.054252	1.210402	
H	1.055483	-6.525194	-0.887811	
C	-3.008845	-1.727459	-0.651393	
C	-4.032043	-2.052458	0.237554	
C	-3.276143	-1.671429	-2.018117	
C	-5.302243	-2.326282	-0.242305	
H	-3.835946	-2.080182	1.301348	
C	-4.547346	-1.949321	-2.491918	
H	-2.492671	-1.390281	-2.712570	
C	-5.561077	-2.279309	-1.604529	
H	-6.095616	-2.569300	0.453252	
H	-4.747972	-1.894334	-3.553877	
H	-6.556740	-2.489662	-1.973889	
O	1.122822	2.401402	1.663519	
O	-1.557383	-1.364794	1.538238	
N	-0.236507	0.532494	1.568337	
C	0.339061	1.521141	2.294908	
C	-0.987321	-0.378947	2.234232	

C	-1.205092	-0.315561	3.595834	
C	0.161004	1.645841	3.659759	
C	-0.624918	0.714517	4.311431	
H	-1.818767	-1.073931	4.056743	
H	-0.779845	0.788289	5.378921	
H	0.647463	2.461309	4.171862	
C	-3.814666	1.450157	-0.335093	
C	-3.583743	1.573029	1.033364	
C	-5.104566	1.173136	-0.781053	
C	-4.617364	1.402552	1.940759	
H	-2.584555	1.814944	1.371743	
C	-6.140710	1.013498	0.122968	
H	-5.267669	1.076614	-1.846881	
C	-5.898470	1.120662	1.486414	
H	-4.425296	1.496515	3.002754	
H	-7.140018	0.794082	-0.232794	
H	-6.708490	0.989903	2.193291	
C	4.651362	-4.331185	0.548840	
C	5.312844	-4.164191	-0.660347	
C	4.923858	-3.152035	-1.528303	
C	3.872366	-2.315245	-1.192014	
C	3.202853	-2.479357	0.018753	
C	3.604409	-3.489894	0.887588	
H	4.953832	-5.119516	1.226792	
H	6.132269	-4.820444	-0.925843	
H	5.442717	-3.017120	-2.469187	
H	3.558179	-1.522659	-1.858960	
H	3.072340	-3.600562	1.823803	
C	2.051758	-1.607699	0.407655	
O	1.549340	-1.691232	1.527930	
O	1.660984	-0.804870	-0.528495	

Compound mer-II-2

Ru	-0.127661	0.292627	-0.562294	
C	-3.566409	1.202089	0.019156	
C	-3.011212	1.974380	1.035976	
C	-3.553327	1.952586	2.311229	
C	-4.635772	1.129140	2.589540	
C	-5.193778	0.354994	1.580748	
C	-4.677765	0.411265	0.296173	
H	-2.158138	2.606542	0.811648	
H	-3.125433	2.570599	3.090781	
H	-6.041249	-0.284914	1.793854	
H	-5.121365	-0.163984	-0.508072	
O	-1.733037	1.229885	-1.497396	
C	-3.024371	1.256771	-1.375618	
O	-3.784711	1.352578	-2.330436	
H	-5.048808	1.097024	3.589950	
P	-1.171858	-1.715128	-0.260009	
P	0.969574	2.253268	-0.109089	
C	-0.239261	-3.262746	-0.375012	
C	-0.203806	-4.197433	0.656569	

H	-0.735650	-4.002846	1.578865	
C	1.222802	-4.663290	-1.682677	
H	0.478518	-2.763795	-2.339524	
C	1.252549	-5.592326	-0.653685	
H	0.570549	-6.076583	1.322180	
H	1.787179	-4.836403	-2.589810	
H	1.839889	-6.495629	-0.756985	
C	-2.793023	-2.170352	-0.918953	
C	-3.141300	-1.742735	-2.196695	
C	-3.683558	-2.959099	-0.187655	
C	-4.370444	-2.090866	-2.737480	
H	-2.464663	-1.108309	-2.757115	
C	-4.909496	-3.300011	-0.729607	
H	-3.420820	-3.290360	0.809347	
C	-5.253953	-2.866528	-2.004868	
H	-4.641417	-1.734351	-3.722310	
H	-5.601279	-3.904469	-0.156875	
H	-6.217177	-3.130199	-2.422515	
C	0.539658	3.925378	-0.633061	
C	1.170144	5.035784	-0.064344	
C	-0.438323	4.110387	-1.609467	
C	0.818136	6.311979	-0.463803	
H	1.935018	4.894214	0.690319	
C	-0.779875	5.393881	-2.011389	
H	-0.933074	3.247203	-2.037972	
C	-0.155701	6.490776	-1.439393	
H	1.304721	7.170080	-0.018370	
H	-1.538877	5.533391	-2.769946	
H	-0.426321	7.491208	-1.752388	
C	2.776391	2.241940	-0.118032	
C	3.475594	2.801904	-1.186617	
C	3.477332	1.550216	0.869596	
C	4.854336	2.679783	-1.259531	
H	2.940197	3.340129	-1.960499	
C	4.855206	1.435667	0.796085	
H	2.944062	1.096656	1.696820	
C	5.545215	1.997687	-0.268675	
H	5.389458	3.122207	-2.089829	
H	5.389556	0.893384	1.565789	
H	6.621736	1.900849	-0.327264	
C	0.043389	1.391390	2.171781	
C	-1.073690	-0.633451	2.081533	
C	-0.123302	1.465624	3.541384	
C	-1.282039	-0.622297	3.445743	
C	-0.796991	0.441897	4.180341	
O	-1.541813	-1.660234	1.367525	
O	0.697521	2.378487	1.548420	
N	-0.424531	0.361332	1.428845	
H	-1.810911	-1.448961	3.893859	
H	-0.941424	0.473220	5.251440	
H	0.280851	2.317507	4.065898	
C	5.223466	-3.603378	0.744576	
C	5.997431	-3.149957	-0.315459	

C	3.503704	-2.013697	0.176265	
C	3.985519	-3.033174	0.992536	
H	5.588925	-4.401172	1.379044	
H	6.967309	-3.592053	-0.506616	
H	6.132140	-1.767936	-1.951652	
H	3.907678	-0.762405	-1.508445	
H	3.365174	-3.367568	1.814479	
C	2.161110	-1.420273	0.466045	
O	1.571289	-1.675959	1.515257	
O	1.721662	-0.649568	-0.474200	

Compound mer-II-3

Ru	-0.015929	0.152904	0.034935	
P	0.728263	2.308583	0.211619	
P	-0.520086	-2.009747	0.563475	
C	-2.141111	-2.769202	0.349207	
C	-2.989444	-2.256283	-0.628963	
C	-2.559048	-3.844406	1.132164	
C	-4.245942	-2.809159	-0.820462	
H	-2.672066	-1.406145	-1.221640	
C	-3.819246	-4.386040	0.944705	
H	-1.901808	-4.247850	1.893036	
C	-4.662852	-3.870012	-0.031389	
H	-4.901879	-2.396456	-1.577448	
H	-4.146098	-5.213609	1.561151	
H	-5.648140	-4.295942	-0.172087	
C	0.638387	-3.331684	0.142526	
C	1.902217	-3.371356	0.734289	
C	0.337851	-4.231564	-0.881123	
C	2.844942	-4.290706	0.306372	
H	2.149948	-2.671787	1.522013	
C	1.285602	-5.147665	-1.308161	
H	-0.641404	-4.211354	-1.346254	
C	2.540890	-5.175662	-0.718446	
H	3.824418	-4.307504	0.767819	
H	1.042164	-5.842050	-2.101980	
H	3.282016	-5.888686	-1.055926	
C	2.478608	2.582133	-0.150991	
C	3.442530	2.711005	0.844895	
C	2.876686	2.540853	-1.487856	
C	4.784250	2.806990	0.506006	
H	3.144238	2.726495	1.885385	
C	4.216692	2.637031	-1.821408	
H	2.136996	2.409183	-2.270499	
C	5.173021	2.768253	-0.823830	
H	5.528726	2.897877	1.286682	
H	4.515495	2.591070	-2.860555	
H	6.222164	2.826980	-1.083855	
C	-0.090882	3.841246	-0.286086	
C	0.610761	5.021055	-0.538295	
C	-1.482048	3.828623	-0.416475	
C	-0.070925	6.168425	-0.910401	
H	1.689350	5.040101	-0.443800	

H	-2.019951	2.906562	-0.230393	
C	-1.453061	6.149722	-1.033463	
H	0.478872	7.080372	-1.104442	
H	-3.235934	4.960480	-0.879947	
H	-1.980840	7.048542	-1.326148	
O	2.029132	-0.373079	0.193562	
C	2.782329	-0.623406	-0.820615	
O	2.415157	-0.674809	-1.995056	
H	-3.270990	-1.741834	-4.733410	
C	-2.504006	-1.300031	-4.109450	
C	-1.384990	-2.042604	-3.756538	
C	-2.641408	0.011826	-3.671618	
C	-0.403975	-1.476566	-2.956647	
H	-1.277361	-3.062215	-4.105340	
C	-1.664507	0.580362	-2.868444	
H	-3.510755	0.590330	-3.958326	
C	-0.555538	-0.171487	-2.501518	
H	0.492649	-2.018571	-2.686805	
H	-1.765526	1.598391	-2.514902	
H	0.319591	0.298838	-2.007109	
C	4.221266	-0.847270	-0.463662	
C	5.140395	-1.102746	-1.477336	
C	4.664752	-0.790575	0.855826	
C	6.479285	-1.297342	-1.179710	
H	4.778057	-1.139512	-2.496926	
C	6.003362	-0.987059	1.155587	
H	3.945029	-0.581958	1.637936	
C	6.913845	-1.239825	0.138016	
H	7.187741	-1.494594	-1.974671	
H	6.340446	-0.940662	2.183846	
H	7.960212	-1.392279	0.371731	
C	0.504679	1.420847	2.652028	
C	-0.024539	-0.831745	2.821314	
C	0.644397	1.533560	4.023209	
C	0.098797	-0.793594	4.197849	
C	0.430608	0.407158	4.795936	
H	0.913818	2.489381	4.444986	
H	0.528673	0.464878	5.871474	
H	-0.072148	-1.697580	4.761026	
N	0.160638	0.263449	2.049729	
O	0.711279	2.501969	1.887137	
O	-0.309562	-1.993559	2.230119	
C	-6.645580	0.810792	1.206644	
C	-6.963271	1.472237	0.027752	
C	-5.957869	1.803880	-0.870181	
C	-4.640871	1.475280	-0.589681	
C	-4.313834	0.811158	0.591193	
C	-5.329388	0.481858	1.485092	
H	-7.428323	0.549702	1.907866	
H	-7.992521	1.727321	-0.191517	
H	-6.202836	2.317296	-1.791909	
H	-3.850581	1.719262	-1.288137	
H	-5.059249	-0.041556	2.393342	
C	-2.904967	0.400333	0.904308	
O	-2.660192	-0.237668	1.928423	

O	-2.048978	0.746444	0.003310

Compound mer-II-TS3-4

Ru	-0.029125	0.031536	0.031597	
P	0.605374	2.188838	0.474967	
P	-0.525682	-2.163259	0.433017	
C	-2.078518	-3.034931	0.115133	
C	-3.014560	-2.483844	-0.755694	
C	-2.353461	-4.252207	0.739479	
C	-4.213049	-3.137232	-0.996526	
H	-2.804456	-1.534687	-1.233824	
C	-3.553821	-4.898999	0.501270	
H	-1.628267	-4.687377	1.416898	
C	-4.484086	-4.342445	-0.367260	
H	-4.938756	-2.695226	-1.667832	
H	-3.765689	-5.839305	0.993951	
H	-5.422684	-4.850177	-0.549857	
C	0.728106	-3.407762	0.025064	
C	1.932915	-3.450696	0.728559	
C	0.562177	-4.240802	-1.082345	
C	2.945019	-4.309306	0.332986	
H	2.075964	-2.806369	1.586839	
C	1.580049	-5.092569	-1.480710	
H	-0.374282	-4.231569	-1.628846	
C	2.773568	-5.127071	-0.775189	
H	3.873441	-4.336570	0.889473	
H	1.437227	-5.734854	-2.340078	
H	3.568090	-5.793491	-1.085231	
C	2.365012	2.571262	0.268372	
C	2.828293	2.871269	-1.013944	
C	3.283381	2.432674	1.306184	
C	4.182213	3.041646	-1.248830	
H	2.125889	2.960741	-1.835913	
C	4.638884	2.605856	1.067509	
H	2.937886	2.185319	2.301961	
C	5.090803	2.908073	-0.207636	
H	4.529088	3.270661	-2.248257	
H	5.344603	2.493787	1.880914	
H	6.150127	3.031657	-0.393048	
C	-0.234627	3.743155	0.079045	
C	0.386586	4.982141	0.245229	
C	-1.552987	3.690128	-0.377336	
C	-0.303410	6.148674	-0.040307	
H	1.410214	5.031061	0.596973	
C	-2.238221	4.860934	-0.659007	
H	-2.025457	2.723674	-0.508825	
C	-1.614769	6.088970	-0.492614	
H	0.182935	7.106958	0.089684	
H	-3.261377	4.809806	-1.009899	
H	-2.149589	7.003294	-0.716835	
O	2.041629	-0.462488	0.218336	
C	2.754886	-0.467671	-0.820197	
O	2.281966	-0.283407	-1.984530	
H	-2.517961	0.401988	-5.385005	

C	-1.900785	0.316651	-4.499351	
C	-1.590034	-0.931833	-3.979283	
C	-1.389208	1.453883	-3.887851	
C	-0.803465	-1.031511	-2.842000	
H	-1.960332	-1.829282	-4.461009	
C	-0.605159	1.337470	-2.751862	
H	-1.599950	2.433848	-4.300321	
C	-0.321160	0.096163	-2.157601	
H	-0.553540	-2.020858	-2.470187	
H	-0.212649	2.244462	-2.305329	
H	1.042739	-0.091214	-1.844332	
C	4.210395	-0.673383	-0.672065	
C	5.045967	-0.605205	-1.784539	
C	4.758091	-0.905656	0.588180	
C	6.413348	-0.763942	-1.636360	
H	4.607428	-0.420018	-2.756056	
C	6.124502	-1.067982	0.732989	
H	4.096415	-0.949960	1.443817	
C	6.954024	-0.995144	-0.378755	
H	7.060320	-0.708002	-2.502265	
H	6.546872	-1.248785	1.713187	
H	8.023431	-1.119791	-0.264439	
C	0.236681	1.123428	2.840319	
C	-0.236176	-1.137787	2.813721	
C	0.236892	1.156553	4.224107	
C	-0.249843	-1.194594	4.196490	
C	-0.015977	-0.025635	4.897049	
O	0.487194	2.252515	2.159916	
O	-0.431294	-2.257866	2.113516	
N	-0.004261	0.003707	2.140365	
H	-0.450806	-2.135351	4.684672	
H	-0.028360	-0.035719	5.978753	
H	0.428370	2.088456	4.733033	
C	-6.683847	0.856308	0.930128	
C	-6.936943	1.454718	-0.296974	
C	-5.897063	1.658353	-1.194190	
C	-4.607359	1.273160	-0.862591	
C	-4.346042	0.675152	0.369540	
C	-5.396504	0.464047	1.258105	
H	-7.494271	0.692882	1.629587	
H	-7.943967	1.757293	-0.555882	
H	-6.094051	2.114784	-2.156439	
H	-3.789179	1.413227	-1.559249	
H	-5.177526	-0.016605	2.203047	
C	-2.966515	0.214192	0.740190	
O	-2.792901	-0.487485	1.737503	
O	-2.061239	0.594253	-0.093267	

Compound mer-II-4

Ru	0.007833	0.012553	0.068933	
P	0.224139	2.247396	-0.359022	
P	-0.173669	-2.204459	-0.416694	
C	1.053857	-3.469336	-0.030326	
C	1.964240	-3.217055	0.993367	

C	1.109040	-4.678308	-0.723203	
C	2.922835	-4.164649	1.318798	
H	1.925641	-2.268515	1.517920	
C	2.074001	-5.616951	-0.400704	
H	0.401873	-4.876937	-1.519622	
C	2.980096	-5.361119	0.620724	
H	3.632010	-3.961306	2.110883	
H	2.121176	-6.550660	-0.946526	
H	3.734178	-6.097230	0.869084	
C	-1.758968	-3.040963	-0.119227	
C	-2.886523	-2.667503	-0.854293	
C	-1.913626	-3.936566	0.940170	
C	-4.136738	-3.168434	-0.530325	
H	-2.783412	-1.975426	-1.681969	
C	-3.165870	-4.434808	1.263691	
H	-1.046054	-4.250283	1.510032	
C	-4.280532	-4.047378	0.534090	
H	-5.002154	-2.865049	-1.107120	
H	-3.270072	-5.131476	2.085571	
H	-5.258316	-4.435187	0.789410	
C	-1.041665	3.461898	0.088156	
C	-1.811703	3.225822	1.225126	
C	-1.269731	4.611833	-0.668448	
C	-2.801342	4.122703	1.599505	
H	-1.623663	2.335052	1.816361	
C	-2.263927	5.500831	-0.297275	
H	-0.670934	4.802955	-1.550476	
C	-3.030763	5.256496	0.835108	
H	-3.394608	3.932205	2.484694	
H	-2.441846	6.388578	-0.890652	
H	-3.807514	5.953975	1.121594	
C	1.791658	3.125938	-0.168047	
C	1.978648	4.062426	0.847963	
C	2.879030	2.752060	-0.959213	
C	3.230593	4.617043	1.065040	
H	1.140958	4.361600	1.468277	
C	4.126411	3.310833	-0.742030	
H	2.748166	2.018406	-1.746428	
C	4.305300	4.240970	0.272518	
H	3.365216	5.346804	1.853107	
H	4.964692	3.004265	-1.355316	
H	5.283299	4.671403	0.446009	
O	-2.135516	0.270751	-0.159443	
C	-3.085310	0.125201	0.612632	
O	-2.945662	-0.191517	1.883688	
H	0.601405	-0.184539	6.061647	
C	0.465344	-0.148776	4.988205	
C	-0.044247	-1.238933	4.303514	
C	0.806404	0.989976	4.268291	
C	-0.209881	-1.183844	2.922693	
H	-0.307573	-2.144211	4.838958	
C	0.628766	1.033207	2.894264	
H	1.217132	1.851712	4.782753	
C	0.109940	-0.047329	2.151525	

H	0.931762	1.937293	2.373310	
H	-1.982679	-0.268940	2.086483	
C	-4.468096	0.296606	0.157318	
C	-5.544632	0.040760	1.005859	
C	-4.700106	0.699455	-1.158119	
C	-6.839225	0.180134	0.537068	
H	-5.356720	-0.275044	2.022839	
C	-5.995580	0.840608	-1.619087	
H	-3.851990	0.895012	-1.802564	
C	-7.066176	0.578629	-0.773132	
H	-7.674537	-0.022896	1.194202	
H	-6.174557	1.154996	-2.638816	
H	-8.080103	0.686884	-1.136395	
C	0.017496	1.197136	-2.764106	
C	-0.117955	-1.106430	-2.788237	
C	0.002720	1.264591	-4.147618	
C	-0.136950	-1.136929	-4.172818	
C	-0.072825	0.070887	-4.845294	
N	-0.039404	0.039338	-2.095680	
O	0.103921	2.330528	-2.048763	
O	-0.213425	-2.251402	-2.103726	
H	-0.193496	-2.084640	-4.685336	
H	-0.080431	0.082735	-5.927182	
H	0.057227	2.223657	-4.639037	
C	6.630689	-0.720864	-0.917528	
C	7.033847	-0.031668	0.218489	
C	6.082547	0.466860	1.099012	
C	4.733572	0.282349	0.842519	
C	4.321922	-0.406358	-0.297150	
C	5.281539	-0.909045	-1.171586	
H	7.370840	-1.112355	-1.604402	
H	8.088108	0.115028	0.418413	
H	6.394941	1.004168	1.986122	
H	3.978821	0.675846	1.512602	
H	4.942743	-1.444315	-2.049556	
C	2.867886	-0.601727	-0.611084	
O	2.522148	-1.244198	-1.604390	
O	2.085874	-0.041187	0.244413	

Compound mer-II-5

Ru	-0.007848	-0.758315	0.044508	
P	2.213866	-0.675407	0.539735	
P	-2.234934	-0.628425	0.427391	
C	-3.245027	0.759630	-0.125579	
C	-2.917780	1.349676	-1.345257	
C	-4.309525	1.256329	0.623296	
C	-3.652736	2.429954	-1.810590	
H	-2.071767	0.971263	-1.910417	
C	-5.032695	2.340973	0.157686	
H	-4.558043	0.803594	1.575051	
C	-4.705310	2.927923	-1.058051	
H	-3.391445	2.891065	-2.754440	
H	-5.853374	2.732788	0.744928	

C	-3.280004	-2.079668	0.144578	
C	-3.247890	-3.163439	1.023134	
C	-3.994919	-2.193369	-1.048763	
C	-3.933084	-4.329356	0.721255	
H	-2.693719	-3.087396	1.951173	
C	-4.673167	-3.362870	-1.349396	
H	-4.019105	-1.361565	-1.743564	
C	-4.644854	-4.432308	-0.465508	
H	-3.912204	-5.159669	1.415600	
H	-5.228186	-3.438099	-2.275593	
H	-5.177986	-5.344456	-0.700427	
C	3.407486	-1.999350	0.239190	
C	3.188238	-2.833412	-0.856280	
C	4.541516	-2.183963	1.031382	
C	4.095476	-3.838543	-1.158743	
H	2.306876	-2.686343	-1.472407	
C	5.435446	-3.197717	0.733783	
H	4.717908	-1.533562	1.879336	
C	5.214489	-4.023207	-0.362180	
H	3.923261	-4.479183	-2.013871	
H	6.311035	-3.342899	1.353538	
H	5.919196	-4.811788	-0.593381	
C	3.137879	0.837336	0.186314	
C	3.986258	0.899152	-0.918510	
C	2.879140	1.998992	0.914310	
C	4.575553	2.100742	-1.279374	
H	4.185929	0.004466	-1.497712	
C	3.472234	3.196529	0.552029	
H	2.206231	1.967403	1.763653	
C	4.320245	3.249887	-0.545089	
H	5.237513	2.138166	-2.135034	
H	3.257659	4.094166	1.118606	
H	4.777710	4.188567	-0.830462	
H	0.375112	-2.243543	-5.706347	
C	0.282311	-1.931913	-4.673551	
C	-0.345167	-2.751060	-3.745626	
C	0.779327	-0.701239	-4.260808	
C	-0.469998	-2.339110	-2.423353	
H	-0.751186	-3.708672	-4.052610	
C	0.660767	-0.301803	-2.936518	
H	1.267176	-0.050176	-4.978188	
C	0.046579	-1.113690	-1.974651	
H	-0.984023	-2.999708	-1.725598	
H	1.063607	0.659907	-2.633304	
C	1.073893	-0.539926	2.907952	
C	-1.236552	-0.485875	2.839203	
C	1.085951	-0.392217	4.284416	
C	-1.320764	-0.339398	4.212197	
C	-0.136345	-0.293466	4.928569	
H	2.025860	-0.348217	4.812578	
H	-0.165723	-0.172825	6.003268	
H	-2.287242	-0.251369	4.683703	
O	2.235675	-0.620406	2.234700	
O	-2.359158	-0.545984	2.106033	
N	-0.061813	-0.596543	2.200461	

C	-0.408091	5.931527	0.111588	
C	0.294541	6.140899	-1.067500	
C	0.781324	5.056064	-1.784709	
C	0.569870	3.767036	-1.323917	
C	-0.131185	3.550514	-0.139533	
C	-0.620182	4.642399	0.572290	
H	-0.791292	6.775817	0.670942	
H	0.460942	7.148300	-1.428239	
H	1.329910	5.217065	-2.704495	
H	0.952638	2.914495	-1.869832	
H	-1.165944	4.452526	1.487676	
C	-0.369003	2.174067	0.401344	
O	-0.970550	2.006933	1.459367	
O	0.115502	1.244899	-0.359228	

Compound mer-II-6

Ru	-0.143732	-0.531640	0.068434	
P	2.028511	-0.982321	0.563480	
P	-2.280906	0.125093	0.446708	
C	-2.948706	1.692796	-0.141530	
C	-2.467159	2.182633	-1.354396	
C	-3.903952	2.416100	0.569868	
C	-2.936963	3.390482	-1.848235	
H	-1.708063	1.623207	-1.891632	
C	-4.361188	3.625830	0.076287	
H	-4.273675	2.038435	1.515133	
C	-3.878296	4.113403	-1.131647	
H	-2.555324	3.772104	-2.786523	
H	-5.094825	4.192743	0.635108	
H	-4.235238	5.062226	-1.511549	
C	-3.643155	-1.049134	0.216652	
C	-3.798531	-2.125157	1.093056	
C	-4.438017	-0.989827	-0.929013	
C	-4.733271	-3.113944	0.832228	
H	-3.188359	-2.181107	1.987255	
C	-5.367856	-1.983757	-1.189737	
H	-4.324683	-0.161789	-1.619549	
C	-5.516686	-3.047696	-0.311877	
H	-4.853321	-3.937116	1.525186	
H	-5.980731	-1.924515	-2.079940	
H	-6.245009	-3.821781	-0.515940	
C	2.818442	-2.582648	0.265817	
C	2.426011	-3.295793	-0.867093	
C	3.804635	-3.107578	1.101015	
C	3.011641	-4.518572	-1.160633	
H	1.666609	-2.878766	-1.522951	
C	4.377953	-4.334029	0.810329	
H	4.116663	-2.555051	1.978603	
C	3.983214	-5.039178	-0.319601	
H	2.705011	-5.064099	-2.043763	
H	5.138572	-4.741101	1.464225	
H	4.436009	-5.996601	-0.543459	
C	3.318901	0.231827	0.213177	
C	4.185592	0.052885	-0.864502	

C	3.343801	1.436663	0.916715	
C	5.068874	1.058800	-1.224063	
H	4.167692	-0.875487	-1.424471	
C	4.231042	2.436627	0.557106	
H	2.662037	1.595037	1.744615	
C	5.093191	2.250527	-0.514298	
H	5.741248	0.909412	-2.059116	
H	4.235287	3.371397	1.103915	
H	5.780530	3.037006	-0.798602	
O	-0.695816	-2.760691	0.308232	
C	-0.949359	-3.704216	-0.326925	
O	-1.201506	-4.668628	-0.908054	
H	-0.039841	-1.652326	-5.812940	
C	-0.074038	-1.424580	-4.754970	
C	-1.100790	-1.913187	-3.961739	
C	0.903357	-0.626829	-4.171158	
C	-1.138979	-1.612806	-2.603477	
H	-1.884308	-2.521285	-4.400554	
C	0.859485	-0.340023	-2.814282	
H	1.708391	-0.228783	-4.779539	
C	-0.152921	-0.834818	-1.976679	
H	-1.984539	-1.984496	-2.026182	
H	1.635237	0.288243	-2.385382	
C	0.956646	-0.563121	2.928439	
C	-1.266690	0.063075	2.855976	
C	1.006156	-0.415729	4.304096	
C	-1.311054	0.234641	4.228497	
C	-0.152694	-0.011136	4.946164	
H	1.927399	-0.605368	4.832940	
H	-0.150984	0.119395	6.020127	
H	-2.225578	0.561978	4.698215	
O	2.062042	-0.936530	2.257539	
O	-2.370561	0.274204	2.124446	
N	-0.156138	-0.337397	2.219282	
C	1.225451	6.040549	0.137601	
C	1.975334	6.054954	-1.030896	
C	2.150480	4.882755	-1.754618	
C	1.582895	3.699882	-1.310020	
C	0.831699	3.678092	-0.136632	
C	0.655480	4.858044	0.580837	
H	1.085232	6.953891	0.702260	
H	2.421150	6.978797	-1.378100	
H	2.735489	4.891456	-2.666092	
H	1.722904	2.776358	-1.857305	
H	0.066214	4.821730	1.488307	
C	0.222589	2.412344	0.385753	
O	-0.431913	2.412654	1.427554	
O	0.467824	1.388208	-0.362308	

Compound mer-II-TS6-1

Ru	0.098704	-0.715495	-0.055967	
P	2.379146	-0.574725	0.262431	
P	-2.136221	-0.801663	0.493296	
C	-3.261806	0.582512	0.238258	

C	-2.943681	1.521426	-0.740904	
C	-4.421801	0.739182	0.996181	
C	-3.778301	2.605580	-0.960800	
H	-2.027695	1.413609	-1.311189	
C	-5.246127	1.830225	0.780118	
H	-4.670620	0.012732	1.760508	
C	-4.926279	2.762248	-0.199031	
H	-3.520707	3.335030	-1.718553	
H	-6.140316	1.955738	1.377049	
H	-5.572985	3.614749	-0.363255	
C	-3.130036	-2.264351	0.112055	
C	-2.685960	-3.505857	0.570613	
C	-4.261862	-2.204441	-0.700712	
C	-3.374244	-4.660088	0.241813	
H	-1.794832	-3.563615	1.184283	
C	-4.943854	-3.364147	-1.035312	
H	-4.608820	-1.247958	-1.073395	
C	-4.503504	-4.591119	-0.562916	
H	-3.025412	-5.616992	0.607671	
H	-5.823159	-3.307079	-1.663836	
H	-5.038052	-5.495462	-0.823822	
C	3.592994	-1.895031	0.027399	
C	3.130508	-3.211925	0.012771	
C	4.963928	-1.650397	-0.060552	
C	4.024992	-4.263592	-0.091349	
H	2.066055	-3.406450	0.069695	
C	5.853885	-2.706206	-0.169109	
H	5.335565	-0.633756	-0.042260	
C	5.385798	-4.012151	-0.185421	
H	3.657510	-5.281311	-0.108747	
H	6.915707	-2.508293	-0.239431	
H	6.083588	-4.835106	-0.274125	
C	3.223617	0.938495	-0.234290	
C	3.732326	1.023031	-1.532085	
C	3.255534	2.061889	0.588104	
C	4.276391	2.211455	-1.991039	
H	3.699510	0.155224	-2.182660	
C	3.806139	3.246738	0.125856	
H	2.844643	2.009890	1.588283	
C	4.315150	3.324423	-1.161722	
H	4.672648	2.267097	-2.996666	
H	3.823619	4.115840	0.771021	
H	4.739890	4.252977	-1.521226	
O	0.042983	-2.743390	-0.862597	
C	0.623512	-2.059561	-1.744578	
O	1.502452	-2.221859	-2.547051	
H	-2.061767	1.258858	-5.187368	
C	-1.588739	0.749159	-4.357644	
C	-2.171312	-0.384814	-3.811730	
C	-0.380650	1.218113	-3.848405	
C	-1.570922	-1.019923	-2.735949	
H	-3.099528	-0.770897	-4.215394	
C	0.236983	0.559508	-2.801412	
H	0.084089	2.095992	-4.281054	
C	-0.372330	-0.543847	-2.189597	

H	-2.022335	-1.911642	-2.316253	
H	1.184375	0.922441	-2.420611	
C	1.368283	-0.575492	2.685077	
C	-0.921387	-0.854163	2.794785	
C	1.474198	-0.518031	4.063552	
C	-0.903574	-0.819872	4.176523	
C	0.315380	-0.650998	4.806732	
H	2.442778	-0.366836	4.513898	
H	0.361648	-0.609512	5.886649	
H	-1.833586	-0.896389	4.717524	
O	2.469936	-0.419677	1.939410	
O	-2.091950	-0.984554	2.161950	
N	0.199311	-0.774066	2.052761	
C	-0.597372	5.895742	1.217534	
C	0.083375	6.319082	0.083573	
C	0.627003	5.383476	-0.786350	
C	0.493136	4.029525	-0.523039	
C	-0.185704	3.598115	0.615026	
C	-0.732322	4.542460	1.480031	
H	-1.023805	6.623909	1.896138	
H	0.188248	7.376990	-0.122684	
H	1.157899	5.711073	-1.671986	
H	0.916385	3.289242	-1.190295	
H	-1.263830	4.188518	2.354263	
C	-0.365195	2.140203	0.916639	
O	-1.040817	1.778930	1.879648	
O	0.226676	1.370295	0.066514