Di-μ-pivalamidato-bis­[dicarbon­yl(triphenyl­phosphine)ruthenium(II)](Ru—Ru)

Auzias, M.; Therrien, B.; Süss-Fink, G.

doi:10.1107/S1600536805034768

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Di-μ-pivalamidato-bis[dicarbonyl(triphenylphosphine)ruthenium(II)](Ru—Ru)

M. Auzias, B. Therrien and G. Süss-Fink

The title dinuclear ruthenium complex, [Ru₂(C₅H₁₉NO)₂(C₁₈H₁₅P)₂(CO)₄], has been synthesized from Ru₃(CO)₁₂, pivalamide and triphenylphosphine. The structure shows a Ru₂(CO)₄ sawhorse backbone with the two OCNH bridges being transoid with respect to each other.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805034768/dn6267sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805034768/dn6267Isup2.hkl Contains datablock I

CCDC reference: 289719

checkCIF report

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.007 Å
R factor = 0.034
wR factor = 0.068
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.99 Ratio

Author Response: This alert is the direct result of the partial free rotation of the ^t^Butyl group around the C-C axis. Attempts to modelize a disordered ^t^Butyl failed and no good model could be correctly defined.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.68 Ratio

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         C2


Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.94
           From the CIF: _diffrn_reflns_theta_full          25.94
           From the CIF: _reflns_number_total               8729
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         9206
           Completeness (_total/calc)             94.82%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.90
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.03
PLAT213_ALERT_2_C Atom C3      has ADP max/min Ratio .............       3.80 prolat
PLAT213_ALERT_2_C Atom C4      has ADP max/min Ratio .............       3.90 prolat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15

PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H5A    ..  H28     ..       2.10 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      41.00 A   3  

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.94
           From the CIF: _reflns_number_total               8729
           From the CIF: _diffrn_reflns_limit_ max hkl   18.   21.   20.
           From the CIF: _diffrn_reflns_limit_ min hkl  -19.  -21.  -20.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   19.   21.   22.
           Calculated minimum hkl  -19.  -21.  -22.

   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: EXPOSE in IPDS Software (Stoe & Cie, 2000); cell refinement: CELL in IPDS Software; data reduction: INTEGRATE in IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-32 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Di-µ-pivalamidato-bis[dicarbonyl(triphenylphosphine)ruthenium(II)](Ru—Ru) top

Crystal data top

[Ru₂(C₅H₁₀NO)₂(C₁₈H₁₅P)₂(CO)₄]	F(000) = 2120
M_r = 1039.05	D_x = 1.464 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 7998 reflections
a = 15.5453 (12) Å	θ = 2.4–25.9°
b = 17.5491 (14) Å	µ = 0.76 mm⁻¹
c = 18.1924 (12) Å	T = 173 K
β = 108.262 (8)°	Rod, yellow
V = 4713.0 (6) Å³	0.45 × 0.24 × 0.12 mm
Z = 4

Data collection top

Stoe IPDS diffractometer	8729 independent reflections
Radiation source: fine-focus sealed tube	5326 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.067
φ oscillation scans	θ_max = 25.9°, θ_min = 2.3°
Absorption correction: part of the refinement model (ΔF) (DIFABS; Walker & Stuart, 1983)	h = −19→18
T_min = 0.620, T_max = 0.887	k = −21→21
36846 measured reflections	l = −20→20

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.068	H-atom parameters constrained
S = 0.83	w = 1/[σ²(F_o²) + (0.0297P)²] where P = (F_o² + 2F_c²)/3
8729 reflections	(Δ/σ)_max = 0.009
565 parameters	Δρ_max = 0.78 e Å⁻³
3 restraints	Δρ_min = −0.70 e Å⁻³

Special details top

Experimental. A crystal was mounted at 173 K on a Stoe Image Plate Diffraction System (Stoe & Cie, 2000) using Mo Kα graphite monochromated radiation. Image plate distance 70 mm, φ oscillation scans 0 - 186°, step Δφ = 1.0°, 5 minutes per frame.

NMR spectra were recorded on a Brucker 400 MHz s pectrometer. IR spectrum was recorded on a Perkin-Elmer 1720X FT—IR spectrometer (4000–400 cm^-1).

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Ru1	0.342826 (18)	0.281530 (17)	0.255227 (19)	0.01899 (8)
Ru2	0.162722 (18)	0.245482 (17)	0.205452 (19)	0.01771 (8)
C1	0.2855 (2)	0.1676 (2)	0.1263 (2)	0.0238 (9)
C2	0.3068 (3)	0.1201 (2)	0.0642 (3)	0.0402 (11)
C3	0.2315 (4)	0.0731 (4)	0.0196 (5)	0.129 (4)
H3A	0.2486	0.0460	−0.0209	0.194*
H3B	0.1788	0.1055	−0.0043	0.194*
H3C	0.2164	0.0360	0.0539	0.194*
C4	0.3285 (7)	0.1804 (4)	0.0075 (4)	0.142 (4)
H4A	0.3687	0.1574	−0.0183	0.213*
H4B	0.3583	0.2249	0.0373	0.213*
H4C	0.2720	0.1963	−0.0313	0.213*
C5	0.3903 (4)	0.0754 (4)	0.0964 (4)	0.088 (2)
H5A	0.3824	0.0397	0.1352	0.133*
H5B	0.4408	0.1099	0.1206	0.133*
H5C	0.4032	0.0469	0.0547	0.133*
C6	0.2179 (2)	0.3645 (2)	0.1118 (2)	0.0212 (9)
C7	0.1930 (2)	0.4108 (2)	0.0369 (2)	0.0267 (9)
C8	0.1361 (3)	0.3587 (3)	−0.0278 (3)	0.0488 (13)
H8A	0.1176	0.3868	−0.0768	0.073*
H8B	0.0822	0.3418	−0.0154	0.073*
H8C	0.1723	0.3143	−0.0325	0.073*
C9	0.1375 (3)	0.4798 (3)	0.0466 (3)	0.0541 (14)
H9A	0.1741	0.5116	0.0892	0.081*
H9B	0.0832	0.4625	0.0580	0.081*
H9C	0.1197	0.5097	−0.0014	0.081*
C10	0.2758 (3)	0.4378 (3)	0.0160 (3)	0.0414 (12)
H10A	0.2560	0.4668	−0.0324	0.062*
H10B	0.3112	0.3936	0.0095	0.062*
H10C	0.3133	0.4704	0.0575	0.062*
C11	0.3623 (2)	0.2214 (2)	0.3434 (3)	0.0267 (9)
C12	0.1816 (2)	0.1562 (2)	0.2622 (2)	0.0243 (9)
C13	0.3225 (2)	0.3674 (2)	0.3057 (2)	0.0237 (9)
C14	0.1404 (2)	0.2966 (2)	0.2868 (2)	0.0240 (9)
C15	0.5712 (2)	0.3337 (2)	0.3721 (2)	0.0268 (10)
C16	0.5339 (3)	0.3552 (3)	0.4268 (3)	0.0497 (14)
H16	0.4699	0.3546	0.4145	0.060*
C17	0.5866 (3)	0.3784 (3)	0.5007 (3)	0.0535 (14)
H17	0.5584	0.3932	0.5378	0.064*
C18	0.6768 (3)	0.3796 (3)	0.5189 (3)	0.0491 (13)
H18	0.7128	0.3939	0.5696	0.059*
C19	0.7179 (3)	0.3598 (3)	0.4637 (4)	0.0686 (19)
H19	0.7819	0.3626	0.4759	0.082*
C20	0.6651 (3)	0.3362 (3)	0.3910 (3)	0.0590 (16)
H20	0.6931	0.3214	0.3537	0.071*
C21	0.5663 (2)	0.2145 (2)	0.2673 (2)	0.0290 (10)
C22	0.5474 (3)	0.1469 (3)	0.2985 (3)	0.0561 (15)
H22	0.4995	0.1453	0.3206	0.067*
C23	0.5981 (3)	0.0810 (3)	0.2979 (4)	0.0703 (19)
H23	0.5847	0.0348	0.3192	0.084*
C24	0.6659 (3)	0.0839 (3)	0.2667 (4)	0.0634 (17)
H24	0.7003	0.0392	0.2665	0.076*
C25	0.6863 (3)	0.1494 (3)	0.2356 (3)	0.0633 (16)
H25	0.7343	0.1505	0.2137	0.076*
C26	0.6359 (3)	0.2141 (3)	0.2363 (3)	0.0514 (13)
H26	0.6501	0.2598	0.2146	0.062*
C27	0.5304 (2)	0.3656 (2)	0.2088 (3)	0.0317 (11)
C28	0.5732 (3)	0.4349 (3)	0.2315 (3)	0.0479 (13)
H28	0.5903	0.4498	0.2843	0.058*
C29	0.5911 (4)	0.4828 (3)	0.1764 (5)	0.0690 (19)
H29	0.6202	0.5304	0.1923	0.083*
C30	0.5675 (3)	0.4623 (4)	0.1009 (4)	0.072 (2)
H30	0.5809	0.4948	0.0642	0.086*
C31	0.5246 (3)	0.3948 (4)	0.0781 (3)	0.0691 (19)
H311	0.5072	0.3807	0.0251	0.083*
C32	0.5059 (3)	0.3462 (3)	0.1315 (3)	0.0506 (14)
H321	0.4759	0.2992	0.1146	0.061*
C33	−0.0420 (2)	0.14205 (19)	0.1834 (2)	0.0203 (9)
C34	−0.0869 (2)	0.0792 (2)	0.1413 (2)	0.0271 (10)
H34	−0.0948	0.0753	0.0875	0.033*
C35	−0.1200 (2)	0.0224 (2)	0.1785 (3)	0.0304 (10)
H35	−0.1497	−0.0205	0.1498	0.037*
C36	−0.1107 (2)	0.0273 (2)	0.2553 (3)	0.0284 (10)
H36	−0.1342	−0.0118	0.2796	0.034*
C37	−0.0669 (2)	0.0893 (2)	0.2980 (3)	0.0283 (10)
H37	−0.0607	0.0933	0.3515	0.034*
C38	−0.0320 (2)	0.1460 (2)	0.2613 (2)	0.0267 (10)
H38	−0.0009	0.1881	0.2907	0.032*
C39	−0.0306 (2)	0.2027 (2)	0.0381 (2)	0.0281 (10)
C40	0.0004 (3)	0.1367 (3)	0.0102 (3)	0.0380 (11)
H40	0.0382	0.1018	0.0458	0.046*
C41	−0.0231 (3)	0.1220 (3)	−0.0675 (3)	0.0540 (14)
H411	−0.0026	0.0765	−0.0849	0.065*
C42	−0.0766 (3)	0.1730 (4)	−0.1214 (3)	0.0587 (16)
H421	−0.0923	0.1627	−0.1752	0.070*
C43	−0.1063 (3)	0.2384 (3)	−0.0953 (3)	0.0511 (14)
H431	−0.1428	0.2735	−0.1315	0.061*
C44	−0.0836 (2)	0.2537 (3)	−0.0166 (3)	0.0380 (11)
H44	−0.1043	0.2993	0.0003	0.046*
C45	−0.0728 (2)	0.2982 (2)	0.1496 (2)	0.0247 (9)
C46	−0.1649 (2)	0.2842 (2)	0.1369 (3)	0.0430 (12)
H46	−0.1881	0.2342	0.1243	0.052*
C47	−0.2221 (3)	0.3420 (2)	0.1424 (3)	0.0488 (14)
H47	−0.2846	0.3319	0.1333	0.059*
C48	−0.1889 (3)	0.4149 (2)	0.1612 (3)	0.0380 (12)
H48	−0.2282	0.4546	0.1663	0.046*
C49	−0.0996 (2)	0.4296 (2)	0.1724 (3)	0.0326 (11)
H49	−0.0770	0.4799	0.1847	0.039*
C50	−0.0414 (2)	0.3720 (2)	0.1661 (2)	0.0282 (10)
H50	0.0204	0.3833	0.1732	0.034*
N1	0.20271 (17)	0.18752 (16)	0.11968 (17)	0.0187 (7)
H1	0.1603	0.1760	0.0762	0.022*
N2	0.30142 (18)	0.34690 (16)	0.15130 (18)	0.0226 (8)
H2	0.3443	0.3636	0.1333	0.027*
O1	0.35332 (16)	0.18914 (15)	0.18397 (16)	0.0305 (7)
O2	0.15030 (14)	0.34299 (13)	0.13359 (15)	0.0223 (6)
O11	0.37494 (18)	0.18565 (16)	0.39890 (18)	0.0411 (8)
O12	0.19443 (18)	0.09982 (16)	0.29588 (18)	0.0414 (8)
O13	0.30629 (18)	0.42272 (16)	0.33381 (18)	0.0380 (7)
O14	0.12617 (18)	0.32523 (17)	0.33891 (19)	0.0410 (8)
P1	0.50243 (6)	0.30043 (5)	0.27628 (6)	0.0234 (2)
P2	0.00368 (6)	0.22178 (5)	0.14175 (6)	0.0202 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ru1	0.01709 (14)	0.02219 (17)	0.01746 (19)	−0.00055 (12)	0.00508 (12)	0.00147 (14)
Ru2	0.01633 (13)	0.01830 (17)	0.01863 (18)	−0.00096 (12)	0.00564 (11)	0.00034 (13)
C1	0.030 (2)	0.018 (2)	0.021 (3)	0.0037 (16)	0.0052 (18)	0.0008 (16)
C2	0.043 (2)	0.045 (3)	0.029 (3)	0.014 (2)	0.007 (2)	−0.014 (2)
C3	0.055 (4)	0.166 (7)	0.160 (8)	−0.007 (4)	0.023 (4)	−0.140 (6)
C4	0.294 (12)	0.105 (6)	0.074 (7)	0.009 (6)	0.127 (7)	−0.004 (4)
C5	0.070 (4)	0.099 (5)	0.079 (5)	0.044 (3)	−0.001 (3)	−0.053 (4)
C6	0.026 (2)	0.021 (2)	0.017 (3)	0.0012 (15)	0.0084 (17)	−0.0029 (16)
C7	0.025 (2)	0.031 (2)	0.024 (3)	0.0015 (16)	0.0074 (17)	0.0069 (18)
C8	0.050 (3)	0.062 (3)	0.027 (3)	−0.014 (2)	0.001 (2)	0.009 (2)
C9	0.069 (3)	0.048 (3)	0.058 (4)	0.028 (2)	0.037 (3)	0.025 (3)
C10	0.044 (3)	0.052 (3)	0.032 (3)	−0.004 (2)	0.017 (2)	0.020 (2)
C11	0.0254 (19)	0.028 (2)	0.027 (3)	0.0005 (17)	0.0080 (17)	0.001 (2)
C12	0.0202 (19)	0.027 (2)	0.027 (3)	−0.0025 (15)	0.0089 (17)	0.0023 (19)
C13	0.025 (2)	0.031 (2)	0.015 (3)	−0.0024 (16)	0.0073 (17)	0.0062 (18)
C14	0.0220 (19)	0.029 (2)	0.021 (3)	−0.0041 (16)	0.0074 (17)	−0.0008 (18)
C15	0.027 (2)	0.026 (2)	0.024 (3)	−0.0028 (16)	0.0016 (18)	0.0015 (17)
C16	0.030 (2)	0.081 (4)	0.036 (4)	−0.013 (2)	0.007 (2)	−0.010 (3)
C17	0.040 (3)	0.092 (4)	0.029 (3)	−0.020 (2)	0.012 (2)	−0.014 (3)
C18	0.053 (3)	0.047 (3)	0.034 (3)	0.004 (2)	−0.005 (2)	−0.003 (2)
C19	0.031 (3)	0.080 (4)	0.077 (5)	0.015 (2)	−0.009 (3)	−0.039 (3)
C20	0.028 (2)	0.071 (4)	0.065 (4)	0.013 (2)	−0.004 (2)	−0.033 (3)
C21	0.0196 (18)	0.032 (2)	0.031 (3)	0.0017 (17)	0.0016 (17)	0.000 (2)
C22	0.032 (2)	0.047 (3)	0.092 (5)	0.009 (2)	0.023 (3)	0.011 (3)
C23	0.033 (3)	0.038 (3)	0.133 (6)	0.007 (2)	0.015 (3)	0.014 (3)
C24	0.037 (3)	0.054 (4)	0.087 (5)	0.011 (2)	0.002 (3)	−0.029 (3)
C25	0.057 (3)	0.072 (4)	0.068 (5)	0.019 (3)	0.030 (3)	−0.012 (3)
C26	0.057 (3)	0.057 (3)	0.051 (4)	0.019 (2)	0.031 (3)	0.003 (3)
C27	0.0141 (18)	0.045 (3)	0.037 (3)	0.0040 (17)	0.0093 (18)	0.012 (2)
C28	0.052 (3)	0.040 (3)	0.063 (4)	0.007 (2)	0.034 (3)	0.014 (3)
C29	0.062 (3)	0.046 (3)	0.117 (7)	0.011 (3)	0.054 (4)	0.037 (4)
C30	0.034 (3)	0.109 (5)	0.082 (6)	0.026 (3)	0.033 (3)	0.066 (4)
C31	0.029 (3)	0.134 (6)	0.042 (4)	0.001 (3)	0.008 (2)	0.039 (4)
C32	0.025 (2)	0.085 (4)	0.037 (4)	−0.009 (2)	0.002 (2)	0.019 (3)
C33	0.0151 (18)	0.020 (2)	0.026 (3)	−0.0001 (14)	0.0067 (16)	0.0025 (17)
C34	0.028 (2)	0.030 (2)	0.021 (3)	−0.0036 (17)	0.0051 (17)	−0.0030 (18)
C35	0.035 (2)	0.019 (2)	0.035 (3)	−0.0087 (16)	0.0078 (19)	−0.0025 (18)
C36	0.0224 (19)	0.021 (2)	0.041 (3)	0.0012 (16)	0.0092 (19)	0.0070 (19)
C37	0.028 (2)	0.034 (2)	0.024 (3)	0.0002 (17)	0.0107 (18)	0.0038 (18)
C38	0.026 (2)	0.028 (2)	0.028 (3)	−0.0043 (16)	0.0105 (18)	−0.0057 (18)
C39	0.0207 (19)	0.036 (3)	0.025 (3)	−0.0100 (16)	0.0041 (17)	0.0025 (19)
C40	0.027 (2)	0.053 (3)	0.035 (3)	−0.0046 (19)	0.0111 (19)	−0.009 (2)
C41	0.044 (3)	0.085 (4)	0.039 (4)	−0.015 (3)	0.021 (2)	−0.027 (3)
C42	0.056 (3)	0.094 (5)	0.029 (4)	−0.038 (3)	0.017 (3)	−0.011 (3)
C43	0.047 (3)	0.071 (4)	0.028 (3)	−0.022 (2)	0.002 (2)	0.015 (3)
C44	0.038 (2)	0.043 (3)	0.029 (3)	−0.014 (2)	0.0049 (19)	0.007 (2)
C45	0.0217 (19)	0.022 (2)	0.029 (3)	−0.0011 (15)	0.0073 (16)	0.0044 (17)
C46	0.027 (2)	0.024 (2)	0.078 (4)	−0.0058 (18)	0.015 (2)	0.009 (2)
C47	0.016 (2)	0.035 (3)	0.095 (5)	0.0054 (18)	0.018 (2)	0.015 (3)
C48	0.031 (2)	0.027 (2)	0.059 (4)	0.0093 (18)	0.019 (2)	0.010 (2)
C49	0.030 (2)	0.024 (2)	0.042 (3)	0.0025 (17)	0.0094 (19)	0.0041 (19)
C50	0.0154 (18)	0.025 (2)	0.042 (3)	0.0010 (15)	0.0063 (17)	0.0052 (19)
N1	0.0162 (15)	0.0241 (17)	0.013 (2)	0.0008 (12)	0.0008 (12)	−0.0064 (13)
N2	0.0166 (15)	0.0301 (19)	0.022 (2)	−0.0027 (12)	0.0070 (13)	0.0063 (14)
O1	0.0258 (14)	0.0390 (17)	0.0242 (19)	0.0034 (11)	0.0042 (12)	−0.0051 (13)
O2	0.0192 (13)	0.0283 (15)	0.0210 (18)	0.0021 (10)	0.0086 (11)	0.0077 (12)
O11	0.0515 (18)	0.0419 (19)	0.029 (2)	0.0033 (14)	0.0112 (15)	0.0158 (15)
O12	0.0464 (18)	0.0300 (18)	0.047 (2)	0.0029 (13)	0.0136 (15)	0.0162 (15)
O13	0.0506 (18)	0.0292 (17)	0.036 (2)	0.0059 (13)	0.0160 (15)	−0.0041 (14)
O14	0.0452 (18)	0.048 (2)	0.035 (2)	−0.0036 (14)	0.0200 (15)	−0.0134 (16)
P1	0.0183 (5)	0.0270 (6)	0.0241 (7)	0.0006 (4)	0.0054 (4)	0.0042 (4)
P2	0.0176 (4)	0.0195 (5)	0.0221 (6)	−0.0023 (4)	0.0040 (4)	−0.0007 (4)

Geometric parameters (Å, º) top

Ru1—C13	1.843 (4)	C22—C23	1.402 (6)
Ru1—C11	1.864 (4)	C22—H22	0.9500
Ru1—O1	2.114 (3)	C23—C24	1.344 (8)
Ru1—N2	2.131 (3)	C23—H23	0.9500
Ru1—P1	2.4118 (9)	C24—C25	1.362 (8)
Ru1—Ru2	2.7331 (5)	C24—H24	0.9500
Ru2—C12	1.848 (4)	C25—C26	1.382 (6)
Ru2—C14	1.854 (4)	C25—H25	0.9500
Ru2—N1	2.113 (3)	C26—H26	0.9500
Ru2—O2	2.125 (2)	C27—C32	1.379 (6)
Ru2—P2	2.4152 (9)	C27—C28	1.384 (6)
C1—O1	1.289 (4)	C27—P1	1.828 (4)
C1—N1	1.301 (4)	C28—C29	1.402 (7)
C1—C2	1.524 (6)	C28—H28	0.9500
C2—C3	1.453 (7)	C29—C30	1.355 (8)
C2—C5	1.471 (6)	C29—H29	0.9500
C2—C4	1.586 (8)	C30—C31	1.358 (8)
C3—H3A	0.9800	C30—H30	0.9500
C3—H3B	0.9800	C31—C32	1.390 (7)
C3—H3C	0.9800	C31—H311	0.9500
C4—H4A	0.9800	C32—H321	0.9500
C4—H4B	0.9800	C33—C38	1.379 (5)
C4—H4C	0.9800	C33—C34	1.398 (5)
C5—H5A	0.9800	C33—P2	1.837 (4)
C5—H5B	0.9800	C34—C35	1.391 (5)
C5—H5C	0.9800	C34—H34	0.9500
C6—O2	1.291 (4)	C35—C36	1.361 (6)
C6—N2	1.308 (4)	C35—H35	0.9500
C6—C7	1.528 (5)	C36—C37	1.385 (5)
C7—C10	1.528 (5)	C36—H36	0.9500
C7—C9	1.529 (5)	C37—C38	1.398 (5)
C7—C8	1.533 (6)	C37—H37	0.9500
C8—H8A	0.9800	C38—H38	0.9500
C8—H8B	0.9800	C39—C44	1.399 (5)
C8—H8C	0.9800	C39—C40	1.408 (6)
C9—H9A	0.9800	C39—P2	1.822 (4)
C9—H9B	0.9800	C40—C41	1.369 (6)
C9—H9C	0.9800	C40—H40	0.9500
C10—H10A	0.9800	C41—C42	1.393 (7)
C10—H10B	0.9800	C41—H411	0.9500
C10—H10C	0.9800	C42—C43	1.376 (7)
C11—O11	1.152 (5)	C42—H421	0.9500
C12—O12	1.148 (4)	C43—C44	1.389 (6)
C13—O13	1.161 (4)	C43—H431	0.9500
C14—O14	1.154 (5)	C44—H44	0.9500
C15—C16	1.351 (6)	C45—C50	1.383 (5)
C15—C20	1.391 (5)	C45—C46	1.398 (5)
C15—P1	1.833 (4)	C45—P2	1.827 (4)
C16—C17	1.398 (6)	C46—C47	1.374 (6)
C16—H16	0.9500	C46—H46	0.9500
C17—C18	1.335 (6)	C47—C48	1.382 (6)
C17—H17	0.9500	C47—H47	0.9500
C18—C19	1.393 (7)	C48—C49	1.363 (5)
C18—H18	0.9500	C48—H48	0.9500
C19—C20	1.384 (7)	C49—C50	1.384 (5)
C19—H19	0.9500	C49—H49	0.9500
C20—H20	0.9500	C50—H50	0.9500
C21—C26	1.368 (6)	N1—H1	0.8800
C21—C22	1.385 (6)	N2—H2	0.8800
C21—P1	1.841 (4)

C13—Ru1—C11	92.38 (17)	C22—C21—P1	118.3 (3)
C13—Ru1—O1	172.33 (14)	C21—C22—C23	120.7 (5)
C11—Ru1—O1	94.03 (15)	C21—C22—H22	119.7
C13—Ru1—N2	87.16 (14)	C23—C22—H22	119.7
C11—Ru1—N2	172.15 (13)	C24—C23—C22	119.3 (5)
O1—Ru1—N2	85.91 (11)	C24—C23—H23	120.4
C13—Ru1—P1	97.86 (11)	C22—C23—H23	120.4
C11—Ru1—P1	93.44 (11)	C23—C24—C25	121.5 (5)
O1—Ru1—P1	85.97 (7)	C23—C24—H24	119.2
N2—Ru1—P1	94.39 (8)	C25—C24—H24	119.2
C13—Ru1—Ru2	92.10 (11)	C24—C25—C26	118.9 (5)
C11—Ru1—Ru2	91.55 (11)	C24—C25—H25	120.6
O1—Ru1—Ru2	83.52 (6)	C26—C25—H25	120.6
N2—Ru1—Ru2	80.64 (7)	C21—C26—C25	122.1 (5)
P1—Ru1—Ru2	168.66 (3)	C21—C26—H26	119.0
C12—Ru2—C14	90.06 (17)	C25—C26—H26	119.0
C12—Ru2—N1	88.44 (15)	C32—C27—C28	118.3 (4)
C14—Ru2—N1	173.97 (13)	C32—C27—P1	118.9 (3)
C12—Ru2—O2	173.72 (14)	C28—C27—P1	122.8 (4)
C14—Ru2—O2	95.59 (14)	C27—C28—C29	119.9 (6)
N1—Ru2—O2	85.66 (11)	C27—C28—H28	120.0
C12—Ru2—P2	94.70 (11)	C29—C28—H28	120.0
C14—Ru2—P2	92.70 (11)	C30—C29—C28	120.8 (6)
N1—Ru2—P2	93.24 (8)	C30—C29—H29	119.6
O2—Ru2—P2	87.79 (6)	C28—C29—H29	119.6
C12—Ru2—Ru1	92.52 (10)	C29—C30—C31	119.5 (5)
C14—Ru2—Ru1	92.97 (10)	C29—C30—H30	120.2
N1—Ru2—Ru1	81.27 (7)	C31—C30—H30	120.2
O2—Ru2—Ru1	84.47 (6)	C30—C31—C32	120.8 (6)
P2—Ru2—Ru1	170.82 (3)	C30—C31—H311	119.6
O1—C1—N1	122.0 (3)	C32—C31—H311	119.6
O1—C1—C2	116.8 (3)	C27—C32—C31	120.6 (5)
N1—C1—C2	121.1 (3)	C27—C32—H321	119.7
C3—C2—C5	112.1 (5)	C31—C32—H321	119.7
C3—C2—C1	113.6 (4)	C38—C33—C34	118.6 (3)
C5—C2—C1	111.5 (4)	C38—C33—P2	116.9 (3)
C3—C2—C4	108.4 (6)	C34—C33—P2	124.5 (3)
C5—C2—C4	105.9 (5)	C35—C34—C33	119.7 (4)
C1—C2—C4	104.8 (4)	C35—C34—H34	120.1
C2—C3—H3A	109.5	C33—C34—H34	120.1
C2—C3—H3B	109.5	C36—C35—C34	121.2 (4)
H3A—C3—H3B	109.5	C36—C35—H35	119.4
C2—C3—H3C	109.5	C34—C35—H35	119.4
H3A—C3—H3C	109.5	C35—C36—C37	120.0 (4)
H3B—C3—H3C	109.5	C35—C36—H36	120.0
C2—C4—H4A	109.5	C37—C36—H36	120.0
C2—C4—H4B	109.5	C36—C37—C38	119.2 (4)
H4A—C4—H4B	109.5	C36—C37—H37	120.4
C2—C4—H4C	109.5	C38—C37—H37	120.4
H4A—C4—H4C	109.5	C33—C38—C37	121.3 (4)
H4B—C4—H4C	109.5	C33—C38—H38	119.4
C2—C5—H5A	109.5	C37—C38—H38	119.4
C2—C5—H5B	109.5	C44—C39—C40	117.4 (4)
H5A—C5—H5B	109.5	C44—C39—P2	122.3 (3)
C2—C5—H5C	109.5	C40—C39—P2	120.2 (3)
H5A—C5—H5C	109.5	C41—C40—C39	121.2 (5)
H5B—C5—H5C	109.5	C41—C40—H40	119.4
O2—C6—N2	121.7 (3)	C39—C40—H40	119.4
O2—C6—C7	115.2 (3)	C40—C41—C42	120.8 (5)
N2—C6—C7	123.1 (3)	C40—C41—H411	119.6
C10—C7—C6	112.9 (3)	C42—C41—H411	119.6
C10—C7—C9	109.4 (3)	C43—C42—C41	118.9 (5)
C6—C7—C9	108.3 (3)	C43—C42—H421	120.5
C10—C7—C8	108.7 (4)	C41—C42—H421	120.5
C6—C7—C8	107.0 (3)	C42—C43—C44	120.8 (5)
C9—C7—C8	110.5 (4)	C42—C43—H431	119.6
C7—C8—H8A	109.5	C44—C43—H431	119.6
C7—C8—H8B	109.5	C43—C44—C39	120.9 (5)
H8A—C8—H8B	109.5	C43—C44—H44	119.6
C7—C8—H8C	109.5	C39—C44—H44	119.6
H8A—C8—H8C	109.5	C50—C45—C46	118.2 (3)
H8B—C8—H8C	109.5	C50—C45—P2	120.7 (3)
C7—C9—H9A	109.5	C46—C45—P2	121.0 (3)
C7—C9—H9B	109.5	C47—C46—C45	120.7 (4)
H9A—C9—H9B	109.5	C47—C46—H46	119.6
C7—C9—H9C	109.5	C45—C46—H46	119.6
H9A—C9—H9C	109.5	C46—C47—C48	120.1 (4)
H9B—C9—H9C	109.5	C46—C47—H47	119.9
C7—C10—H10A	109.5	C48—C47—H47	119.9
C7—C10—H10B	109.5	C49—C48—C47	119.7 (4)
H10A—C10—H10B	109.5	C49—C48—H48	120.1
C7—C10—H10C	109.5	C47—C48—H48	120.1
H10A—C10—H10C	109.5	C48—C49—C50	120.7 (4)
H10B—C10—H10C	109.5	C48—C49—H49	119.6
O11—C11—Ru1	178.4 (4)	C50—C49—H49	119.6
O12—C12—Ru2	177.9 (4)	C45—C50—C49	120.5 (3)
O13—C13—Ru1	176.3 (4)	C45—C50—H50	119.8
O14—C14—Ru2	176.8 (4)	C49—C50—H50	119.8
C16—C15—C20	117.9 (4)	C1—N1—Ru2	124.9 (2)
C16—C15—P1	122.2 (3)	C1—N1—H1	117.6
C20—C15—P1	119.9 (3)	Ru2—N1—H1	117.6
C15—C16—C17	122.1 (4)	C6—N2—Ru1	125.9 (2)
C15—C16—H16	118.9	C6—N2—H2	117.1
C17—C16—H16	118.9	Ru1—N2—H2	117.1
C18—C17—C16	119.8 (5)	C1—O1—Ru1	121.5 (2)
C18—C17—H17	120.1	C6—O2—Ru2	119.9 (2)
C16—C17—H17	120.1	C27—P1—C15	104.43 (19)
C17—C18—C19	120.0 (5)	C27—P1—C21	101.83 (19)
C17—C18—H18	120.0	C15—P1—C21	100.13 (17)
C19—C18—H18	120.0	C27—P1—Ru1	115.38 (12)
C20—C19—C18	119.7 (5)	C15—P1—Ru1	117.34 (14)
C20—C19—H19	120.2	C21—P1—Ru1	115.46 (12)
C18—C19—H19	120.2	C39—P2—C45	103.25 (18)
C19—C20—C15	120.5 (5)	C39—P2—C33	105.13 (18)
C19—C20—H20	119.8	C45—P2—C33	100.51 (16)
C15—C20—H20	119.8	C39—P2—Ru2	116.84 (12)
C26—C21—C22	117.5 (4)	C45—P2—Ru2	115.42 (12)
C26—C21—P1	124.0 (3)	C33—P2—Ru2	113.78 (12)

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