[Ru(py)4Cl(NO)](PF6)2·0.5H2O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers

Cormary, B.; Malfant, I.; Buron-Le Cointe, M.; Toupet, L.; Delley, B.; Schaniel, D.; Mockus, N.; Woike, T.; Fejfarová, K.; Petříček, V.; Dušek, M.

doi:10.1107/S0108768109027207

[Ru(py)₄Cl(NO)](PF₆)₂·0.5H₂O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers

B. Cormary, I. Malfant, M. Buron-Le Cointe, L. Toupet, B. Delley, D. Schaniel, N. Mockus, T. Woike, K. Fejfarová, V. Petříček and M. Dušek

Structure analysis of ground state (GS) and two light-induced (SI and SII) metastable linkage NO isomers of [Ru(py)₄Cl(NO)](PF₆)₂·0.5H₂O is presented. Illumination of the crystal by a laser with λ = 473 nm at T = 80 K transfers around 92% of the NO ligands from Ru—N—O into the isomeric configuration Ru—O—N (SI). A subsequent irradiation with λ = 980 nm generates about 48% of the side-on configuration $\rm Ru \lt ^N_O$ (SII). Heating to temperatures above 200 K or irradiation with light in the red spectral range transfers both metastable isomers reversibly back to the GS. Photodifference maps clearly show the N—O configurations for both isomers and they could be used to find a proper starting model for subsequent refinements. Both metastable isomers have slightly but significantly different cell parameters with respect to GS. The main structural changes besides the Ru—O—N and $\rm Ru \lt ^N_O$ linkage are shortenings of the trans Ru—Cl bonds and the equatorial Ru—N bonds. The experimental results are compared with solid-state calculations based on density functional theory (DFT), which reproduce the observed structures with high accuracy concerning bond lengths and angles. The problem of how the different occupancies of SI and GS could affect refinement results was solved by a simulation procedure using the DFT data as starting values.

Keywords: metastable phases; photocrystallography; density functional calculations.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109027207/ck5038sup1.cif Contains datablocks global, (GS), (SI), (SII)
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109027207/ck5038GSsup2.hkl Contains datablock GS
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109027207/ck5038SIsup3.hkl Contains datablock SI
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768109027207/ck5038SIIsup4.hkl Contains datablock SII
	Portable Document Format (PDF) file https://doi.org/10.1107/S0108768109027207/ck5038sup5.pdf Atomic positions, displacement parameters and geometric parameters

CCDC references: 760197; 760198; 760199

Computing details top

For all compounds, data collection: CrysAlis CCD (Oxford diffraction, 2007); cell refinement: CrysAlis RED (Oxford diffraction, 2007); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick 2008); program(s) used to refine structure: Jana2006 (Petricek, Dusek & Palatinus, 2006); molecular graphics: Diamond (Brandenburg & Putz, 2005); software used to prepare material for publication: Jana2006 (Petricek, Dusek & Palatinus, 2006).

Figures top

(GS) top

Crystal data top

2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	F(000) = 3096
M_r = 1563.8	D_x = 1.835 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 52213 reflections
a = 15.7016 (4) Å	θ = 2.5–32.1°
b = 13.4512 (4) Å	µ = 0.87 mm⁻¹
c = 26.8147 (7) Å	T = 100 K
β = 92.436 (2)°	Parallelepiped, red
V = 5658.3 (3) Å³	0.2 × 0.2 × 0.2 mm
Z = 4

Data collection top

Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	11336 reflections with I > 3σ(I)
Radiation source: X-ray tube	R_int = 0.033
Graphite monochromator	θ_max = 32.1°, θ_min = 2.5°
Full Sphere 32, detector distance 50 mm scans	h = −22→16
52213 measured reflections	k = −19→19
18099 independent reflections	l = −39→39

Refinement top

Refinement on F	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.031	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F²) = 0.032	(Δ/σ)_max = 0.036
S = 1.22	Δρ_max = 1.25 e Å⁻³
18099 reflections	Δρ_min = −0.93 e Å⁻³
768 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
3 restraints	Extinction coefficient: 400 (400)
162 constraints

Crystal data top

2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	V = 5658.3 (3) Å³
M_r = 1563.8	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 15.7016 (4) Å	µ = 0.87 mm⁻¹
b = 13.4512 (4) Å	T = 100 K
c = 26.8147 (7) Å	0.2 × 0.2 × 0.2 mm
β = 92.436 (2)°

Data collection top

Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	11336 reflections with I > 3σ(I)
52213 measured reflections	R_int = 0.033
18099 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	3 restraints
wR(F²) = 0.032	H atoms treated by a mixture of independent and constrained refinement
S = 1.22	Δρ_max = 1.25 e Å⁻³
18099 reflections	Δρ_min = −0.93 e Å⁻³
768 parameters

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

	x	y	z	U_iso*/U_eq
Ru1	0.018028 (10)	0.232043 (12)	0.860632 (6)	0.01289 (5)
Cl1	0.12910 (3)	0.29988 (4)	0.81747 (2)	0.02121 (16)
N1	−0.04137 (10)	0.37231 (13)	0.85827 (6)	0.0144 (5)
C1	−0.12680 (13)	0.37877 (16)	0.84859 (9)	0.0201 (7)
H1	−0.159705	0.316969	0.840077	0.0242*
C2	−0.16930 (14)	0.46821 (17)	0.85020 (9)	0.0259 (8)
H2	−0.23225	0.470871	0.842907	0.031*
C3	−0.12481 (14)	0.55410 (17)	0.86190 (9)	0.0224 (7)
H3	−0.155119	0.61927	0.863892	0.0268*
C4	−0.03750 (13)	0.54851 (16)	0.87084 (8)	0.0181 (6)
H4	−0.003532	0.609915	0.878542	0.0217*
C5	0.00215 (13)	0.45693 (15)	0.86897 (8)	0.0157 (6)
H5	0.065185	0.453123	0.875758	0.0188*
N2	0.08467 (10)	0.27477 (13)	0.92693 (7)	0.0158 (5)
C6	0.04296 (13)	0.31996 (17)	0.96361 (8)	0.0191 (6)
H6	−0.020126	0.329231	0.959403	0.0229*
C7	0.08427 (14)	0.3537 (2)	1.00656 (9)	0.0276 (8)
H7	0.051672	0.387391	1.032968	0.0331*
C8	0.17125 (14)	0.34048 (19)	1.01283 (9)	0.0278 (8)
H8	0.202682	0.36511	1.043611	0.0334*
C9	0.21387 (14)	0.29286 (17)	0.97599 (9)	0.0238 (7)
H9	0.276785	0.281806	0.979871	0.0286*
C10	0.16935 (13)	0.26052 (17)	0.93374 (9)	0.0200 (7)
H10	0.200772	0.225365	0.907285	0.024*
N3	0.08356 (11)	0.09535 (14)	0.86068 (8)	0.0232 (6)
C11	0.11792 (14)	0.05984 (19)	0.81923 (12)	0.0338 (9)
H11	0.110657	0.097506	0.787177	0.0406*
C12	0.16373 (15)	−0.0293 (2)	0.82051 (15)	0.0540 (13)
H12	0.189396	−0.05478	0.789498	0.0648*
C13	0.17361 (17)	−0.0821 (2)	0.86437 (18)	0.0633 (15)
H13	0.206642	−0.145715	0.865645	0.0759*
C14	0.13721 (19)	−0.0458 (2)	0.90635 (15)	0.0563 (12)
H14	0.143124	−0.082966	0.938599	0.0676*
C15	0.09257 (16)	0.04216 (18)	0.90367 (11)	0.0349 (9)
H15	0.065877	0.06778	0.934341	0.0419*
N4	−0.04441 (10)	0.19400 (13)	0.79186 (6)	0.0152 (5)
C16	−0.03988 (13)	0.25101 (16)	0.75071 (8)	0.0182 (6)
H16	−0.0064	0.314235	0.752688	0.0218*
C17	−0.08020 (13)	0.22451 (17)	0.70590 (8)	0.0194 (6)
H17	−0.074858	0.267552	0.675784	0.0233*
C18	−0.12796 (13)	0.13828 (17)	0.70283 (9)	0.0207 (7)
H18	−0.158259	0.118638	0.670774	0.0249*
C19	−0.13299 (13)	0.07989 (17)	0.74484 (8)	0.0205 (7)
H19	−0.167018	0.017025	0.743708	0.0247*
C20	−0.09045 (13)	0.10927 (16)	0.78852 (8)	0.0181 (6)
H20	−0.093864	0.066238	0.818782	0.0218*
N5	−0.06527 (11)	0.18183 (13)	0.89426 (6)	0.0154 (5)
O5	−0.12051 (10)	0.15136 (12)	0.91630 (6)	0.0261 (5)
Ru2	0.507111 (10)	0.686210 (12)	0.880477 (6)	0.01118 (4)
Cl2	0.62173 (3)	0.60915 (4)	0.922254 (19)	0.01604 (14)
N6	0.44807 (10)	0.54476 (12)	0.87349 (6)	0.0125 (5)
C21	0.49066 (13)	0.46426 (15)	0.85756 (8)	0.0159 (6)
H21	0.55234	0.471443	0.850395	0.019*
C22	0.45248 (13)	0.37252 (16)	0.85079 (8)	0.0190 (7)
H22	0.486015	0.314474	0.839055	0.0229*
C23	0.36652 (14)	0.36208 (17)	0.86057 (9)	0.0225 (7)
H23	0.337198	0.296511	0.856002	0.027*
C24	0.32244 (14)	0.44459 (17)	0.87678 (9)	0.0225 (7)
H24	0.260633	0.439269	0.883969	0.027*
C25	0.36478 (13)	0.53441 (16)	0.88291 (8)	0.0169 (6)
H25	0.332588	0.593472	0.894688	0.0203*
N7	0.57101 (10)	0.66105 (12)	0.81420 (6)	0.0131 (5)
C26	0.65511 (13)	0.68371 (16)	0.81187 (8)	0.0160 (6)
H26	0.685368	0.714177	0.841671	0.0192*
C27	0.69996 (13)	0.66598 (17)	0.76968 (8)	0.0198 (7)
H27	0.761545	0.684516	0.768721	0.0238*
C28	0.65863 (14)	0.62216 (17)	0.72860 (8)	0.0218 (7)
H28	0.690422	0.606805	0.697995	0.0261*
C29	0.57287 (13)	0.59996 (17)	0.73051 (8)	0.0193 (7)
H29	0.541651	0.569396	0.701061	0.0232*
C30	0.53069 (13)	0.62045 (15)	0.77358 (8)	0.0146 (6)
H30	0.468547	0.604754	0.774699	0.0176*
N8	0.57151 (10)	0.82317 (12)	0.88597 (6)	0.0127 (5)
C31	0.57110 (13)	0.88444 (15)	0.84557 (8)	0.0164 (6)
H31	0.536014	0.86593	0.814977	0.0197*
C32	0.61759 (13)	0.97113 (16)	0.84564 (8)	0.0184 (7)
H32	0.61674	1.014592	0.815366	0.0221*
C33	0.66584 (13)	0.99767 (16)	0.88833 (9)	0.0194 (7)
H33	0.700577	1.060001	0.889076	0.0233*
C34	0.66487 (13)	0.93632 (16)	0.92968 (8)	0.0174 (6)
H34	0.698482	0.954299	0.960892	0.0208*
C35	0.61724 (12)	0.85019 (16)	0.92757 (8)	0.0147 (6)
H35	0.616536	0.806475	0.957716	0.0176*
N9	0.45600 (10)	0.70769 (12)	0.95099 (6)	0.0134 (5)
C36	0.42919 (12)	0.79852 (15)	0.96474 (8)	0.0139 (6)
H36	0.430528	0.854181	0.940061	0.0167*
C37	0.40001 (13)	0.81742 (17)	1.01155 (8)	0.0173 (6)
H37	0.38163	0.885927	1.020787	0.0207*
C38	0.39648 (14)	0.74050 (17)	1.04557 (8)	0.0204 (7)
H38	0.376033	0.752466	1.07987	0.0245*
C39	0.42179 (14)	0.64669 (17)	1.03123 (8)	0.0216 (7)
H39	0.41851	0.589462	1.054877	0.0259*
C40	0.45150 (13)	0.63257 (16)	0.98427 (8)	0.0180 (6)
H40	0.470371	0.564608	0.974417	0.0216*
N10	0.41638 (10)	0.74406 (12)	0.85337 (6)	0.0135 (5)
O10	0.35375 (9)	0.78226 (11)	0.84088 (6)	0.0209 (5)
P1	−0.12008 (4)	−0.14878 (4)	0.85673 (2)	0.02017 (17)
F1	−0.11930 (8)	−0.23542 (11)	0.81573 (5)	0.0295 (4)
F2	−0.12025 (9)	−0.06141 (11)	0.89708 (7)	0.0446 (6)
F3	−0.19815 (8)	−0.20244 (9)	0.88262 (5)	0.0237 (4)
F4	−0.18573 (8)	−0.08730 (11)	0.82198 (6)	0.0395 (5)
F5	−0.04156 (8)	−0.09640 (10)	0.83007 (6)	0.0339 (5)
F6	−0.05434 (8)	−0.21083 (10)	0.89146 (5)	0.0306 (5)
P2	−0.17658 (4)	0.35466 (5)	1.03919 (3)	0.02557 (19)
F7	−0.18441 (11)	0.27957 (17)	0.99382 (8)	0.0830 (9)
F8	−0.16741 (8)	0.43040 (10)	1.08532 (5)	0.0292 (5)
F9	−0.24455 (9)	0.29213 (11)	1.06872 (8)	0.0534 (7)
F10	−0.25164 (9)	0.42197 (14)	1.01631 (6)	0.0529 (6)
F11	−0.10855 (10)	0.41904 (13)	1.01066 (6)	0.0506 (6)
F12	−0.10085 (8)	0.28920 (11)	1.06336 (7)	0.0422 (6)
P3	0.38735 (3)	1.07446 (4)	0.91711 (2)	0.01490 (16)
F13	0.38769 (8)	0.98475 (9)	0.87699 (5)	0.0204 (4)
F14	0.38580 (8)	1.16437 (10)	0.95652 (5)	0.0241 (4)
F15	0.32391 (8)	1.01134 (10)	0.95016 (5)	0.0252 (4)
F16	0.30590 (7)	1.12230 (9)	0.88702 (5)	0.0207 (4)
F17	0.44941 (8)	1.13749 (9)	0.88342 (5)	0.0206 (4)
P4	0.33654 (3)	0.75664 (4)	0.71027 (2)	0.01474 (15)
F18	0.46731 (8)	1.02622 (9)	0.94675 (5)	0.0230 (4)
F19	0.40705 (7)	0.69708 (9)	0.68076 (5)	0.0192 (4)
F20	0.26567 (7)	0.81646 (10)	0.73947 (5)	0.0218 (4)
F21	0.26247 (7)	0.70419 (9)	0.67598 (5)	0.0208 (4)
F22	0.33240 (7)	0.66698 (9)	0.74990 (5)	0.0214 (4)
F23	0.41106 (7)	0.80835 (9)	0.74426 (5)	0.0206 (4)
F24	0.34099 (8)	0.84604 (9)	0.67056 (5)	0.0215 (4)
O3	0.0008 (3)	0.1098 (4)	1.00704 (16)	0.1396 (13)*
H3a	0.0466 (11)	0.097 (4)	1.013 (2)	0.1676*
H3b	−0.013 (3)	0.135 (4)	1.0302 (12)	0.1676*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ru1	0.01278 (8)	0.01110 (8)	0.01493 (9)	−0.00002 (6)	0.00229 (6)	−0.00169 (7)
Cl1	0.0190 (2)	0.0239 (3)	0.0213 (3)	−0.0066 (2)	0.0069 (2)	−0.0054 (2)
N1	0.0143 (8)	0.0115 (9)	0.0174 (9)	−0.0020 (7)	−0.0004 (7)	−0.0010 (7)
C1	0.0173 (10)	0.0142 (11)	0.0283 (13)	−0.0015 (8)	−0.0070 (9)	−0.0014 (9)
C2	0.0190 (11)	0.0188 (12)	0.0388 (15)	0.0023 (9)	−0.0111 (10)	−0.0020 (10)
C3	0.0253 (12)	0.0120 (11)	0.0293 (13)	0.0025 (9)	−0.0051 (10)	0.0001 (9)
C4	0.0231 (11)	0.0127 (11)	0.0185 (11)	−0.0046 (9)	0.0002 (9)	−0.0021 (9)
C5	0.0175 (10)	0.0139 (10)	0.0154 (11)	−0.0018 (8)	−0.0012 (9)	−0.0013 (8)
N2	0.0131 (8)	0.0161 (9)	0.0182 (9)	−0.0007 (7)	0.0001 (7)	−0.0009 (8)
C6	0.0156 (10)	0.0246 (12)	0.0169 (11)	0.0014 (9)	0.0005 (8)	0.0001 (9)
C7	0.0197 (11)	0.0470 (16)	0.0162 (12)	0.0024 (11)	0.0020 (9)	−0.0077 (11)
C8	0.0213 (12)	0.0428 (16)	0.0190 (12)	−0.0021 (11)	−0.0047 (10)	−0.0009 (11)
C9	0.0149 (10)	0.0283 (14)	0.0278 (13)	0.0018 (9)	−0.0041 (9)	0.0034 (10)
C10	0.0146 (10)	0.0192 (11)	0.0263 (13)	0.0047 (9)	0.0022 (9)	−0.0002 (9)
N3	0.0151 (9)	0.0154 (10)	0.0388 (13)	0.0016 (7)	−0.0024 (8)	−0.0081 (9)
C11	0.0174 (11)	0.0246 (14)	0.060 (2)	−0.0056 (10)	0.0128 (12)	−0.0213 (13)
C12	0.0135 (12)	0.0318 (17)	0.118 (3)	−0.0074 (11)	0.0168 (16)	−0.0456 (19)
C13	0.0238 (15)	0.0182 (15)	0.145 (4)	0.0049 (12)	−0.0326 (19)	−0.020 (2)
C14	0.0516 (19)	0.0171 (14)	0.096 (3)	0.0078 (13)	−0.0478 (19)	−0.0107 (16)
C15	0.0345 (14)	0.0181 (13)	0.0502 (19)	0.0043 (11)	−0.0215 (13)	−0.0041 (12)
N4	0.0176 (8)	0.0119 (9)	0.0163 (9)	−0.0006 (7)	0.0027 (7)	−0.0039 (7)
C16	0.0203 (10)	0.0150 (11)	0.0195 (11)	−0.0008 (8)	0.0039 (9)	0.0018 (9)
C17	0.0195 (11)	0.0202 (11)	0.0188 (11)	0.0025 (9)	0.0041 (9)	0.0025 (9)
C18	0.0193 (11)	0.0248 (13)	0.0181 (12)	0.0000 (9)	0.0007 (9)	−0.0068 (10)
C19	0.0222 (11)	0.0188 (12)	0.0208 (12)	−0.0043 (9)	0.0024 (9)	−0.0057 (9)
C20	0.0206 (11)	0.0145 (11)	0.0196 (12)	−0.0010 (9)	0.0038 (9)	−0.0008 (9)
N5	0.0175 (9)	0.0137 (9)	0.0147 (9)	0.0017 (7)	−0.0008 (7)	−0.0037 (7)
O5	0.0282 (9)	0.0259 (9)	0.0248 (9)	−0.0088 (7)	0.0096 (7)	−0.0046 (7)
Ru2	0.01278 (8)	0.00983 (8)	0.01083 (8)	0.00111 (6)	−0.00074 (6)	0.00012 (7)
Cl2	0.0168 (2)	0.0139 (2)	0.0170 (3)	0.00191 (19)	−0.00439 (19)	0.0010 (2)
N6	0.0143 (8)	0.0110 (9)	0.0122 (9)	0.0006 (7)	−0.0003 (7)	0.0003 (7)
C21	0.0150 (10)	0.0157 (11)	0.0170 (11)	0.0016 (8)	0.0015 (8)	−0.0007 (8)
C22	0.0195 (11)	0.0143 (11)	0.0233 (12)	0.0015 (8)	0.0011 (9)	−0.0013 (9)
C23	0.0231 (12)	0.0148 (11)	0.0295 (13)	−0.0032 (9)	0.0008 (10)	−0.0026 (10)
C24	0.0175 (11)	0.0204 (12)	0.0301 (14)	−0.0022 (9)	0.0055 (10)	0.0009 (10)
C25	0.0167 (10)	0.0151 (11)	0.0191 (11)	0.0010 (8)	0.0027 (9)	−0.0011 (9)
N7	0.0134 (8)	0.0126 (9)	0.0133 (9)	0.0026 (6)	0.0002 (7)	0.0011 (7)
C26	0.0157 (10)	0.0156 (10)	0.0166 (11)	0.0005 (8)	−0.0024 (8)	−0.0006 (9)
C27	0.0136 (10)	0.0272 (13)	0.0187 (11)	0.0032 (9)	0.0010 (9)	0.0016 (9)
C28	0.0198 (11)	0.0302 (13)	0.0155 (11)	0.0060 (10)	0.0034 (9)	0.0011 (10)
C29	0.0209 (11)	0.0227 (12)	0.0140 (11)	0.0051 (9)	−0.0034 (9)	−0.0014 (9)
C30	0.0142 (10)	0.0167 (11)	0.0127 (10)	0.0013 (8)	−0.0022 (8)	0.0010 (8)
N8	0.0132 (8)	0.0109 (9)	0.0143 (9)	0.0014 (7)	0.0027 (7)	0.0006 (7)
C31	0.0194 (10)	0.0150 (11)	0.0148 (11)	0.0026 (8)	0.0016 (8)	0.0019 (9)
C32	0.0205 (11)	0.0131 (11)	0.0223 (12)	0.0031 (8)	0.0071 (9)	0.0048 (9)
C33	0.0192 (11)	0.0128 (11)	0.0267 (13)	−0.0018 (9)	0.0066 (9)	−0.0030 (9)
C34	0.0170 (10)	0.0172 (11)	0.0179 (11)	0.0014 (8)	0.0008 (9)	−0.0056 (9)
C35	0.0158 (10)	0.0140 (10)	0.0143 (11)	0.0024 (8)	0.0024 (8)	−0.0001 (8)
N9	0.0152 (8)	0.0123 (9)	0.0126 (9)	−0.0007 (6)	−0.0010 (7)	0.0012 (7)
C36	0.0143 (10)	0.0123 (10)	0.0149 (10)	−0.0010 (8)	−0.0012 (8)	0.0015 (8)
C37	0.0169 (10)	0.0175 (11)	0.0173 (11)	−0.0007 (9)	0.0005 (8)	−0.0046 (9)
C38	0.0245 (11)	0.0243 (12)	0.0124 (10)	−0.0027 (9)	0.0017 (9)	−0.0017 (9)
C39	0.0313 (12)	0.0181 (12)	0.0154 (11)	−0.0030 (10)	0.0004 (9)	0.0043 (9)
C40	0.0244 (11)	0.0125 (11)	0.0168 (11)	0.0005 (9)	−0.0007 (9)	0.0013 (9)
N10	0.0174 (8)	0.0121 (9)	0.0111 (8)	−0.0003 (7)	0.0009 (7)	−0.0008 (7)
O10	0.0198 (8)	0.0245 (9)	0.0180 (8)	0.0076 (7)	−0.0027 (6)	0.0003 (7)
P1	0.0155 (3)	0.0135 (3)	0.0314 (3)	0.0000 (2)	−0.0007 (2)	0.0011 (2)
F1	0.0285 (7)	0.0344 (8)	0.0259 (8)	−0.0072 (6)	0.0050 (6)	−0.0068 (6)
F2	0.0312 (8)	0.0327 (9)	0.0702 (12)	−0.0019 (7)	0.0057 (8)	−0.0285 (8)
F3	0.0207 (6)	0.0220 (7)	0.0288 (8)	−0.0013 (5)	0.0059 (6)	0.0020 (6)
F4	0.0179 (7)	0.0405 (9)	0.0602 (11)	0.0060 (6)	0.0024 (7)	0.0287 (8)
F5	0.0167 (7)	0.0194 (7)	0.0661 (11)	−0.0016 (5)	0.0078 (7)	0.0091 (7)
F6	0.0253 (7)	0.0337 (9)	0.0321 (8)	0.0076 (6)	−0.0071 (6)	0.0035 (6)
P2	0.0137 (3)	0.0337 (4)	0.0292 (4)	0.0051 (2)	−0.0020 (2)	−0.0149 (3)
F7	0.0431 (10)	0.1173 (19)	0.0882 (16)	0.0122 (11)	−0.0048 (10)	−0.0849 (14)
F8	0.0278 (7)	0.0312 (8)	0.0280 (8)	−0.0006 (6)	−0.0046 (6)	−0.0119 (6)
F9	0.0279 (8)	0.0297 (9)	0.1046 (15)	−0.0078 (7)	0.0249 (9)	−0.0157 (9)
F10	0.0323 (8)	0.0902 (14)	0.0348 (10)	0.0294 (9)	−0.0146 (7)	−0.0130 (9)
F11	0.0414 (9)	0.0582 (12)	0.0545 (11)	0.0217 (8)	0.0282 (8)	0.0146 (9)
F12	0.0203 (7)	0.0245 (8)	0.0813 (13)	0.0059 (6)	−0.0038 (8)	0.0031 (8)
P3	0.0171 (3)	0.0145 (3)	0.0130 (3)	0.0016 (2)	0.0000 (2)	0.0007 (2)
F13	0.0235 (7)	0.0156 (7)	0.0220 (7)	0.0010 (5)	−0.0016 (5)	−0.0042 (5)
F14	0.0310 (7)	0.0254 (8)	0.0159 (7)	0.0030 (6)	0.0004 (6)	−0.0055 (5)
F15	0.0256 (7)	0.0330 (8)	0.0169 (7)	−0.0054 (6)	0.0016 (6)	0.0072 (6)
F16	0.0212 (6)	0.0231 (7)	0.0174 (7)	0.0078 (5)	−0.0024 (5)	−0.0002 (5)
F17	0.0240 (7)	0.0188 (7)	0.0193 (7)	−0.0031 (5)	0.0041 (5)	0.0016 (5)
P4	0.0135 (2)	0.0143 (3)	0.0164 (3)	0.0017 (2)	0.0005 (2)	0.0007 (2)
F18	0.0209 (6)	0.0202 (7)	0.0270 (8)	0.0011 (5)	−0.0084 (6)	0.0037 (6)
F19	0.0167 (6)	0.0164 (6)	0.0246 (7)	0.0041 (5)	0.0038 (5)	−0.0019 (5)
F20	0.0187 (6)	0.0240 (7)	0.0230 (7)	0.0052 (5)	0.0043 (5)	−0.0019 (6)
F21	0.0176 (6)	0.0204 (7)	0.0241 (7)	0.0002 (5)	−0.0041 (5)	−0.0013 (5)
F22	0.0173 (6)	0.0217 (7)	0.0250 (7)	0.0005 (5)	0.0002 (5)	0.0093 (5)
F23	0.0182 (6)	0.0212 (7)	0.0221 (7)	−0.0013 (5)	−0.0019 (5)	−0.0026 (5)
F24	0.0229 (7)	0.0175 (7)	0.0242 (7)	0.0030 (5)	0.0022 (5)	0.0060 (5)

Geometric parameters (Å, º) top

Ru1—Cl1	2.3206 (6)	C23—C24	1.388 (3)
Ru1—N1	2.1044 (17)	C24—H24	1
Ru1—N2	2.1041 (17)	C24—C25	1.385 (3)
Ru1—N3	2.1069 (18)	C25—H25	1
Ru1—N4	2.1142 (17)	N7—C26	1.359 (3)
Ru1—N5	1.7550 (17)	N7—C30	1.351 (3)
N1—C1	1.358 (3)	C26—H26	1
N1—C5	1.352 (3)	C26—C27	1.379 (3)
C1—H1	1	C27—H27	1
C1—C2	1.377 (3)	C27—C28	1.386 (3)
C2—H2	1	C28—H28	1
C2—C3	1.379 (3)	C28—C29	1.382 (3)
C3—H3	1	C29—H29	1
C3—C4	1.384 (3)	C29—C30	1.383 (3)
C4—H4	1	C30—H30	1
C4—C5	1.382 (3)	N8—C31	1.361 (3)
C5—H5	1	N8—C35	1.351 (3)
N2—C6	1.349 (3)	C31—H31	1
N2—C10	1.348 (3)	C31—C32	1.376 (3)
C6—H6	1	C32—H32	1
C6—C7	1.375 (3)	C32—C33	1.392 (3)
C7—H7	1	C33—H33	1
C7—C8	1.380 (3)	C33—C34	1.383 (3)
C8—H8	1	C34—H34	1
C8—C9	1.375 (3)	C34—C35	1.379 (3)
C9—H9	1	C35—H35	1
C9—C10	1.376 (3)	N9—C36	1.349 (3)
C10—H10	1	N9—C40	1.352 (3)
N3—C11	1.344 (4)	C36—H36	1
N3—C15	1.359 (3)	C36—C37	1.378 (3)
C11—H11	1	C37—H37	1
C11—C12	1.398 (4)	C37—C38	1.382 (3)
C12—H12	1	C38—H38	1
C12—C13	1.377 (6)	C38—C39	1.382 (3)
C13—H13	1	C39—H39	1
C13—C14	1.374 (6)	C39—C40	1.374 (3)
C14—H14	1	C40—H40	1
C14—C15	1.375 (4)	N10—O10	1.147 (2)
C15—H15	1	P1—F1	1.6026 (15)
N4—C16	1.348 (3)	P1—F2	1.5976 (17)
N4—C20	1.350 (3)	P1—F3	1.6057 (14)
C16—H16	1	P1—F4	1.5916 (15)
C16—C17	1.381 (3)	P1—F5	1.6131 (15)
C17—H17	1	P1—F6	1.5961 (15)
C17—C18	1.382 (3)	P2—F7	1.582 (2)
C18—H18	1	P2—F8	1.6043 (15)
C18—C19	1.378 (3)	P2—F9	1.5954 (18)
C19—H19	1	P2—F10	1.5888 (17)
C19—C20	1.381 (3)	P2—F11	1.5956 (18)
C20—H20	1	P2—F12	1.5949 (15)
N5—O5	1.146 (2)	P3—F13	1.6168 (13)
Ru2—Cl2	2.3231 (5)	P3—F14	1.6070 (14)
Ru2—N6	2.1213 (16)	P3—F15	1.6043 (14)
Ru2—N7	2.1051 (17)	P3—F16	1.6165 (13)
Ru2—N8	2.1036 (16)	P3—F17	1.5997 (13)
Ru2—N9	2.1050 (17)	P3—F18	1.5951 (13)
Ru2—N10	1.7537 (16)	P4—F19	1.6027 (13)
N6—C21	1.351 (3)	P4—F20	1.6039 (13)
N6—C25	1.350 (3)	P4—F21	1.6139 (13)
C21—H21	1	P4—F22	1.6105 (14)
C21—C22	1.381 (3)	P4—F23	1.6103 (13)
C22—H22	1	P4—F24	1.6097 (14)
C22—C23	1.393 (3)	O3—H3a	0.75 (2)
C23—H23	1	O3—H3b	0.75 (4)

Cl1—Ru1—N1	88.51 (5)	C26—N7—C30	118.45 (17)
Cl1—Ru1—N2	87.51 (5)	N7—C26—H26	118.9962
Cl1—Ru1—N3	88.05 (5)	N7—C26—C27	122.01 (19)
Cl1—Ru1—N4	89.47 (5)	H26—C26—C27	118.9961
Cl1—Ru1—N5	178.96 (6)	C26—C27—H27	120.4104
N1—Ru1—N2	89.10 (7)	C26—C27—C28	119.18 (19)
N1—Ru1—N3	176.56 (7)	H27—C27—C28	120.4108
N1—Ru1—N4	90.13 (6)	C27—C28—H28	120.4531
N1—Ru1—N5	91.23 (7)	C27—C28—C29	119.1 (2)
N2—Ru1—N3	90.72 (7)	H28—C28—C29	120.4523
N2—Ru1—N4	176.90 (7)	C28—C29—H29	120.3397
N2—Ru1—N5	91.47 (7)	C28—C29—C30	119.3 (2)
N3—Ru1—N4	89.87 (7)	H29—C29—C30	120.3409
N3—Ru1—N5	92.20 (8)	N7—C30—C29	121.93 (18)
N4—Ru1—N5	91.54 (7)	N7—C30—H30	119.037
C1—N1—C5	118.22 (18)	C29—C30—H30	119.038
N1—C1—H1	119.14	C31—N8—C35	118.61 (17)
N1—C1—C2	121.7 (2)	N8—C31—H31	119.0758
H1—C1—C2	119.1395	N8—C31—C32	121.85 (19)
C1—C2—H2	120.0878	H31—C31—C32	119.0752
C1—C2—C3	119.8 (2)	C31—C32—H32	120.3732
H2—C2—C3	120.0885	C31—C32—C33	119.3 (2)
C2—C3—H3	120.5798	H32—C32—C33	120.3732
C2—C3—C4	118.8 (2)	C32—C33—H33	120.585
H3—C3—C4	120.5797	C32—C33—C34	118.8 (2)
C3—C4—H4	120.439	H33—C33—C34	120.5857
C3—C4—C5	119.1 (2)	C33—C34—H34	120.2304
H4—C4—C5	120.439	C33—C34—C35	119.5 (2)
N1—C5—C4	122.25 (19)	H34—C34—C35	120.2299
N1—C5—H5	118.873	N8—C35—C34	121.89 (19)
C4—C5—H5	118.8732	N8—C35—H35	119.0534
C6—N2—C10	118.15 (18)	C34—C35—H35	119.0546
N2—C6—H6	118.8925	C36—N9—C40	118.09 (18)
N2—C6—C7	122.21 (19)	N9—C36—H36	118.8006
H6—C6—C7	118.8939	N9—C36—C37	122.40 (19)
C6—C7—H7	120.3675	H36—C36—C37	118.7997
C6—C7—C8	119.3 (2)	C36—C37—H37	120.4152
H7—C7—C8	120.3664	C36—C37—C38	119.2 (2)
C7—C8—H8	120.6013	H37—C37—C38	120.4148
C7—C8—C9	118.8 (2)	C37—C38—H38	120.6679
H8—C8—C9	120.6011	C37—C38—C39	118.7 (2)
C8—C9—H9	120.2339	H38—C38—C39	120.6685
C8—C9—C10	119.5 (2)	C38—C39—H39	120.2078
H9—C9—C10	120.2328	C38—C39—C40	119.6 (2)
N2—C10—C9	122.0 (2)	H39—C39—C40	120.2074
N2—C10—H10	118.9926	N9—C40—C39	122.1 (2)
C9—C10—H10	118.9921	N9—C40—H40	118.969
C11—N3—C15	118.9 (2)	C39—C40—H40	118.9695
N3—C11—H11	119.7082	Ru2—N10—O10	172.42 (16)
N3—C11—C12	120.6 (3)	F1—P1—F2	179.22 (9)
H11—C11—C12	119.7088	F1—P1—F3	89.88 (7)
C11—C12—H12	119.9055	F1—P1—F4	89.99 (8)
C11—C12—C13	120.2 (3)	F1—P1—F5	89.16 (8)
H12—C12—C13	119.9063	F1—P1—F6	89.80 (7)
C12—C13—H13	120.6519	F2—P1—F3	90.83 (8)
C12—C13—C14	118.7 (3)	F2—P1—F4	89.69 (8)
H13—C13—C14	120.6514	F2—P1—F5	90.13 (8)
C13—C14—H14	120.2514	F2—P1—F6	90.53 (8)
C13—C14—C15	119.5 (3)	F3—P1—F4	89.96 (7)
H14—C14—C15	120.2514	F3—P1—F5	179.04 (8)
N3—C15—C14	122.1 (3)	F3—P1—F6	89.96 (7)
N3—C15—H15	118.9464	F4—P1—F5	90.10 (8)
C14—C15—H15	118.9474	F4—P1—F6	179.77 (9)
C16—N4—C20	118.20 (18)	F5—P1—F6	89.98 (7)
N4—C16—H16	119.0934	F7—P2—F8	179.28 (9)
N4—C16—C17	121.81 (19)	F7—P2—F9	90.77 (10)
H16—C16—C17	119.0944	F7—P2—F10	91.99 (10)
C16—C17—H17	120.128	F7—P2—F11	90.54 (10)
C16—C17—C18	119.7 (2)	F7—P2—F12	89.56 (10)
H17—C17—C18	120.1273	F8—P2—F9	89.55 (9)
C17—C18—H18	120.6747	F8—P2—F10	88.66 (8)
C17—C18—C19	118.6 (2)	F8—P2—F11	89.14 (8)
H18—C18—C19	120.6754	F8—P2—F12	89.79 (8)
C18—C19—H19	120.4081	F9—P2—F10	89.50 (9)
C18—C19—C20	119.2 (2)	F9—P2—F11	178.69 (10)
H19—C19—C20	120.4096	F9—P2—F12	90.59 (8)
N4—C20—C19	122.4 (2)	F10—P2—F11	90.36 (9)
N4—C20—H20	118.7975	F10—P2—F12	178.45 (10)
C19—C20—H20	118.7984	F11—P2—F12	89.53 (8)
Ru1—N5—O5	178.30 (16)	F13—P3—F14	179.13 (7)
Cl2—Ru2—N6	88.23 (4)	F13—P3—F15	89.55 (7)
Cl2—Ru2—N7	87.03 (5)	F13—P3—F16	89.42 (7)
Cl2—Ru2—N8	89.82 (5)	F13—P3—F17	90.03 (7)
Cl2—Ru2—N9	86.86 (5)	F13—P3—F18	90.18 (7)
Cl2—Ru2—N10	175.47 (6)	F14—P3—F15	90.45 (7)
N6—Ru2—N7	90.19 (6)	F14—P3—F16	89.71 (7)
N6—Ru2—N8	176.99 (6)	F14—P3—F17	89.95 (7)
N6—Ru2—N9	91.18 (6)	F14—P3—F18	90.69 (7)
N6—Ru2—N10	90.98 (7)	F15—P3—F16	89.41 (7)
N7—Ru2—N8	87.42 (6)	F15—P3—F17	179.05 (7)
N7—Ru2—N9	173.69 (6)	F15—P3—F18	90.19 (7)
N7—Ru2—N10	97.43 (7)	F16—P3—F17	89.73 (7)
N8—Ru2—N9	91.00 (6)	F16—P3—F18	179.44 (7)
N8—Ru2—N10	91.15 (7)	F17—P3—F18	90.67 (7)
N9—Ru2—N10	88.70 (7)	F19—P4—F20	179.62 (7)
C21—N6—C25	118.22 (17)	F19—P4—F21	89.79 (7)
N6—C21—H21	118.6642	F19—P4—F22	89.98 (7)
N6—C21—C22	122.67 (19)	F19—P4—F23	89.70 (6)
H21—C21—C22	118.6644	F19—P4—F24	89.80 (7)
C21—C22—H22	120.5203	F20—P4—F21	89.96 (7)
C21—C22—C23	119.0 (2)	F20—P4—F22	90.31 (7)
H22—C22—C23	120.5205	F20—P4—F23	90.54 (7)
C22—C23—H23	120.7063	F20—P4—F24	89.92 (7)
C22—C23—C24	118.6 (2)	F21—P4—F22	90.01 (7)
H23—C23—C24	120.7056	F21—P4—F23	179.49 (7)
C23—C24—H24	120.2804	F21—P4—F24	90.01 (7)
C23—C24—C25	119.4 (2)	F22—P4—F23	89.93 (7)
H24—C24—C25	120.2807	F22—P4—F24	179.77 (7)
N6—C25—C24	122.12 (19)	F23—P4—F24	90.04 (7)
N6—C25—H25	118.9413	H3a—O3—H3b	104 (5)
C24—C25—H25	118.9414

C1—N1—N3—C11	92.5 (2)	C21—N6—N8—C31	88.01 (19)
C1—N1—N3—C15	−89.9 (2)	C21—N6—N8—C35	−86.6 (2)
C5—N1—N3—C11	−90.0 (2)	C25—N6—N8—C31	−88.9 (2)
C5—N1—N3—C15	87.6 (2)	C25—N6—N8—C35	96.5 (2)
C6—N2—N4—C16	99.4 (2)	C26—N7—N9—C36	81.09 (19)
C6—N2—N4—C20	−81.6 (2)	C26—N7—N9—C40	−93.38 (19)
C10—N2—N4—C16	−77.4 (2)	C30—N7—N9—C36	−102.44 (19)
C10—N2—N4—C20	101.6 (2)	C30—N7—N9—C40	83.1 (2)

(SI) top

Crystal data top

2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	F(000) = 3096
M_r = 1563.8	D_x = 1.845 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 58320 reflections
a = 15.7224 (4) Å	θ = 2.6–33.7°
b = 13.3917 (4) Å	µ = 0.87 mm⁻¹
c = 26.7648 (7) Å	T = 100 K
β = 92.603 (2)°	Parallelepiped, green
V = 5629.5 (3) Å³	0.2 × 0.2 × 0.2 mm
Z = 4

Data collection top

Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	11569 reflections with I > 3σ(I)
Radiation source: X-ray tube	R_int = 0.042
Graphite monochromator	θ_max = 33.7°, θ_min = 2.6°
Full Sphere 32, detector distance 50 mm scans	h = −23→21
58320 measured reflections	k = −20→20
18723 independent reflections	l = −40→40

Refinement top

Refinement on F	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.029	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F²) = 0.027	(Δ/σ)_max = 0.043
S = 1.10	Δρ_max = 0.66 e Å⁻³
18723 reflections	Δρ_min = −0.76 e Å⁻³
775 parameters	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
3 restraints	Extinction coefficient: 1200 (300)
204 constraints

Crystal data top

2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	V = 5629.5 (3) Å³
M_r = 1563.8	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 15.7224 (4) Å	µ = 0.87 mm⁻¹
b = 13.3917 (4) Å	T = 100 K
c = 26.7648 (7) Å	0.2 × 0.2 × 0.2 mm
β = 92.603 (2)°

Data collection top

Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	11569 reflections with I > 3σ(I)
58320 measured reflections	R_int = 0.042
18723 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.029	3 restraints
wR(F²) = 0.027	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	Δρ_max = 0.66 e Å⁻³
18723 reflections	Δρ_min = −0.76 e Å⁻³
775 parameters

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ru1	0.021349 (9)	0.237396 (9)	0.858552 (5)	0.01224 (4)
Cl1	0.12948 (3)	0.30489 (3)	0.815846 (17)	0.02070 (13)
N1	−0.04026 (9)	0.37614 (9)	0.85683 (5)	0.0137 (4)
C1	−0.12495 (12)	0.38062 (12)	0.84761 (7)	0.0193 (6)
H1	−0.156499	0.31775	0.838777	0.0231*
C2	−0.16996 (13)	0.46900 (13)	0.84990 (8)	0.0253 (6)
H2	−0.233069	0.469888	0.843303	0.0304*
C3	−0.12624 (13)	0.55626 (13)	0.86147 (8)	0.0228 (6)
H3	−0.157281	0.62118	0.863619	0.0274*
C4	−0.03919 (12)	0.55221 (12)	0.86999 (7)	0.0181 (6)
H4	−0.006232	0.614554	0.877862	0.0218*
C5	0.00225 (12)	0.46144 (11)	0.86760 (6)	0.0149 (5)
H5	0.065366	0.458973	0.874017	0.0179*
N2	0.08625 (10)	0.27980 (10)	0.92533 (6)	0.0139 (4)
C6	0.04355 (12)	0.32440 (12)	0.96169 (7)	0.0171 (5)
H6	−0.019377	0.333821	0.956807	0.0205*
C7	0.08366 (13)	0.35732 (15)	1.00524 (7)	0.0248 (6)
H7	0.050399	0.390646	1.031501	0.0298*
C8	0.17026 (13)	0.34395 (15)	1.01239 (8)	0.0267 (7)
H8	0.200783	0.367926	1.04372	0.0321*
C9	0.21406 (13)	0.29707 (13)	0.97570 (8)	0.0236 (6)
H9	0.276825	0.285844	0.980146	0.0283*
C10	0.17034 (12)	0.26586 (12)	0.93283 (7)	0.0192 (6)
H10	0.202371	0.231565	0.906333	0.023*
N3	0.08558 (10)	0.10046 (10)	0.85921 (6)	0.0209 (5)
C11	0.11891 (13)	0.06359 (14)	0.81776 (10)	0.0333 (7)
H11	0.111375	0.101136	0.785569	0.04*
C12	0.16364 (14)	−0.02574 (17)	0.81885 (13)	0.0566 (11)
H12	0.188173	−0.052126	0.787656	0.068*
C13	0.17413 (16)	−0.07783 (17)	0.86290 (15)	0.0687 (13)
H13	0.206595	−0.142057	0.864235	0.0824*
C14	0.13965 (17)	−0.04058 (15)	0.90462 (13)	0.0578 (11)
H14	0.146151	−0.077621	0.937008	0.0694*
C15	0.09558 (14)	0.04858 (13)	0.90216 (9)	0.0333 (7)
H15	0.070429	0.07533	0.933094	0.04*
N4	−0.04244 (10)	0.19740 (10)	0.79076 (5)	0.0150 (4)
C16	−0.03981 (12)	0.25390 (12)	0.74914 (7)	0.0183 (5)
H16	−0.006752	0.317714	0.750485	0.0219*
C17	−0.08130 (12)	0.22636 (13)	0.70485 (7)	0.0193 (6)
H17	−0.077082	0.26892	0.674366	0.0231*
C18	−0.12876 (12)	0.13959 (13)	0.70281 (7)	0.0198 (6)
H18	−0.160209	0.119189	0.671136	0.0237*
C19	−0.13200 (12)	0.08171 (13)	0.74514 (7)	0.0201 (6)
H19	−0.165726	0.018378	0.744679	0.0241*
C20	−0.08814 (12)	0.11220 (12)	0.78816 (7)	0.0168 (5)
H20	−0.090268	0.069446	0.818704	0.0201*
O5	−0.06640 (8)	0.18357 (8)	0.89453 (5)	0.0150 (4)	0.915 (16)
N5	−0.12123 (11)	0.15309 (11)	0.91645 (6)	0.0256 (6)	0.915 (16)
N5'	−0.06640 (8)	0.18357 (8)	0.89453 (5)	0.0150 (4)	0.085 (16)
O5'	−0.12123 (11)	0.15309 (11)	0.91645 (6)	0.0256 (6)	0.085 (16)
Ru2	0.511573 (9)	0.685660 (9)	0.881559 (5)	0.01156 (4)
Cl2	0.62395 (3)	0.60898 (3)	0.922428 (16)	0.01634 (12)
N6	0.45071 (9)	0.54607 (9)	0.87372 (5)	0.0129 (4)
C21	0.49177 (12)	0.46466 (11)	0.85703 (7)	0.0151 (5)
H21	0.553288	0.470583	0.849512	0.0181*
C22	0.45166 (12)	0.37375 (12)	0.85004 (7)	0.0187 (6)
H22	0.483862	0.314727	0.837985	0.0224*
C23	0.36649 (13)	0.36531 (12)	0.85989 (8)	0.0225 (6)
H23	0.336091	0.300247	0.854823	0.027*
C24	0.32386 (13)	0.44803 (13)	0.87686 (7)	0.0216 (6)
H24	0.262181	0.443771	0.884244	0.0259*
C25	0.36790 (12)	0.53676 (12)	0.88345 (7)	0.0169 (5)
H25	0.336982	0.596363	0.895946	0.0203*
N7	0.57321 (9)	0.66204 (9)	0.81479 (5)	0.0125 (4)
C26	0.65679 (12)	0.68450 (12)	0.81209 (7)	0.0163 (5)
H26	0.687577	0.714595	0.841946	0.0196*
C27	0.70086 (12)	0.66735 (13)	0.76966 (7)	0.0193 (6)
H27	0.762464	0.685465	0.768642	0.0231*
C28	0.65884 (13)	0.62473 (13)	0.72846 (7)	0.0221 (6)
H28	0.689814	0.609983	0.697492	0.0265*
C29	0.57345 (13)	0.60297 (13)	0.73090 (7)	0.0196 (6)
H29	0.541449	0.57307	0.701416	0.0235*
C30	0.53252 (12)	0.62271 (11)	0.77422 (7)	0.0149 (5)
H30	0.470433	0.607233	0.775508	0.0179*
N8	0.57394 (9)	0.82333 (9)	0.88685 (5)	0.0128 (4)
C31	0.57245 (12)	0.88439 (12)	0.84634 (7)	0.0162 (5)
H31	0.53774	0.864665	0.815693	0.0195*
C32	0.61717 (12)	0.97239 (12)	0.84620 (7)	0.0191 (6)
H32	0.615197	1.015807	0.81577	0.0229*
C33	0.66485 (12)	1.00040 (12)	0.88839 (7)	0.0193 (6)
H33	0.698254	1.063964	0.888928	0.0232*
C34	0.66566 (12)	0.93915 (12)	0.92987 (7)	0.0175 (5)
H34	0.699496	0.957965	0.960987	0.021*
C35	0.61940 (11)	0.85189 (12)	0.92794 (7)	0.0141 (5)
H35	0.619724	0.808265	0.958275	0.017*
N9	0.45911 (9)	0.70788 (9)	0.95118 (5)	0.0130 (4)
C36	0.43129 (11)	0.79892 (11)	0.96428 (7)	0.0143 (5)
H36	0.433078	0.85448	0.939386	0.0172*
C37	0.40054 (11)	0.81840 (12)	1.01055 (7)	0.0163 (5)
H37	0.380901	0.887103	1.019045	0.0195*
C38	0.39700 (12)	0.74228 (13)	1.04517 (7)	0.0206 (6)
H38	0.375595	0.754893	1.079221	0.0247*
C39	0.42379 (13)	0.64823 (13)	1.03161 (7)	0.0219 (6)
H39	0.42067	0.591229	1.055593	0.0263*
C40	0.45475 (12)	0.63342 (12)	0.98496 (7)	0.0178 (5)
H40	0.474689	0.565231	0.975749	0.0214*
O10	0.41549 (8)	0.74765 (8)	0.85258 (5)	0.0147 (4)	0.928 (17)
N10	0.35278 (11)	0.78575 (11)	0.84068 (6)	0.0215 (5)	0.928 (17)
N10'	0.41549 (8)	0.74765 (8)	0.85258 (5)	0.0147 (4)	0.072 (17)
O10'	0.35278 (11)	0.78575 (11)	0.84068 (6)	0.0215 (5)	0.072 (17)
P1	−0.11953 (3)	−0.14565 (3)	0.85856 (2)	0.01925 (15)
F1	−0.11863 (8)	−0.23195 (8)	0.81741 (4)	0.0303 (4)
F2	−0.11927 (8)	−0.05886 (9)	0.89930 (6)	0.0455 (5)
F3	−0.19764 (7)	−0.19935 (7)	0.88386 (4)	0.0237 (4)
F4	−0.18428 (8)	−0.08305 (9)	0.82380 (5)	0.0407 (5)
F5	−0.04068 (7)	−0.09335 (8)	0.83262 (5)	0.0329 (4)
F6	−0.05442 (8)	−0.20862 (8)	0.89335 (5)	0.0306 (4)
P2	−0.17765 (3)	0.35044 (4)	1.03998 (2)	0.02543 (17)
F7	−0.18754 (10)	0.27141 (15)	0.99650 (7)	0.0889 (8)
F8	−0.16666 (8)	0.42907 (8)	1.08472 (4)	0.0307 (4)
F9	−0.24336 (9)	0.28950 (9)	1.07183 (7)	0.0576 (6)
F10	−0.25362 (9)	0.41583 (12)	1.01724 (5)	0.0549 (6)
F11	−0.11163 (9)	0.41259 (11)	1.00936 (6)	0.0553 (6)
F12	−0.10097 (8)	0.28637 (8)	1.06428 (6)	0.0427 (5)
P3	0.38727 (3)	1.07642 (3)	0.916941 (17)	0.01516 (14)
F13	0.38741 (7)	0.98671 (7)	0.87672 (4)	0.0209 (3)
F14	0.38565 (7)	1.16650 (7)	0.95630 (4)	0.0245 (4)
F15	0.32392 (7)	1.01327 (8)	0.94990 (4)	0.0261 (4)
F16	0.30600 (7)	1.12453 (7)	0.88667 (4)	0.0211 (3)
F17	0.44911 (7)	1.13945 (7)	0.88337 (4)	0.0205 (3)
P4	0.33619 (3)	0.75826 (3)	0.710162 (18)	0.01481 (13)
F18	0.46680 (7)	1.02797 (7)	0.94663 (4)	0.0231 (3)
F19	0.40694 (7)	0.69817 (7)	0.68141 (4)	0.0198 (3)
F20	0.26533 (7)	0.81851 (7)	0.73877 (4)	0.0215 (3)
F21	0.26291 (7)	0.70486 (7)	0.67591 (4)	0.0210 (3)
F22	0.33204 (7)	0.66951 (7)	0.75037 (4)	0.0221 (3)
F23	0.41003 (7)	0.81101 (7)	0.74430 (4)	0.0209 (3)
F24	0.34104 (7)	0.84683 (7)	0.67006 (4)	0.0216 (3)
O3	−0.00163 (17)	0.11090 (14)	1.00561 (9)	0.0829 (9)
H1a	0.0208 (17)	0.0536 (11)	1.0026 (12)	0.0995*
H1b	0.0232 (19)	0.1355 (19)	1.0317 (8)	0.0995*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ru1	0.01319 (8)	0.00981 (5)	0.01392 (7)	−0.00055 (5)	0.00265 (6)	−0.00135 (5)
Cl1	0.0211 (3)	0.02128 (19)	0.0204 (2)	−0.00765 (17)	0.0083 (2)	−0.00446 (17)
N1	0.0140 (9)	0.0098 (6)	0.0171 (8)	−0.0017 (5)	−0.0014 (7)	−0.0005 (5)
C1	0.0175 (11)	0.0137 (7)	0.0259 (11)	−0.0021 (7)	−0.0072 (9)	−0.0021 (7)
C2	0.0173 (12)	0.0185 (8)	0.0390 (13)	0.0024 (7)	−0.0110 (10)	−0.0030 (8)
C3	0.0252 (12)	0.0137 (8)	0.0290 (11)	0.0024 (7)	−0.0055 (9)	−0.0010 (7)
C4	0.0237 (12)	0.0115 (7)	0.0191 (10)	−0.0018 (7)	0.0000 (8)	−0.0006 (6)
C5	0.0177 (11)	0.0121 (7)	0.0149 (9)	−0.0019 (6)	−0.0012 (8)	−0.0013 (6)
N2	0.0126 (9)	0.0139 (6)	0.0152 (8)	0.0000 (5)	0.0002 (6)	0.0008 (5)
C6	0.0126 (10)	0.0215 (8)	0.0173 (9)	−0.0004 (7)	0.0018 (8)	−0.0002 (7)
C7	0.0206 (12)	0.0373 (11)	0.0167 (10)	−0.0014 (8)	0.0022 (9)	−0.0048 (8)
C8	0.0199 (12)	0.0400 (11)	0.0196 (11)	−0.0053 (9)	−0.0058 (9)	−0.0001 (9)
C9	0.0143 (11)	0.0270 (9)	0.0290 (12)	0.0020 (7)	−0.0040 (9)	0.0038 (8)
C10	0.0149 (11)	0.0169 (7)	0.0258 (11)	0.0034 (7)	0.0015 (8)	−0.0015 (7)
N3	0.0136 (9)	0.0128 (6)	0.0362 (10)	0.0007 (6)	0.0000 (8)	−0.0066 (6)
C11	0.0155 (11)	0.0233 (9)	0.0622 (17)	−0.0055 (8)	0.0134 (11)	−0.0218 (10)
C12	0.0130 (13)	0.0295 (12)	0.129 (3)	−0.0065 (9)	0.0186 (15)	−0.0452 (15)
C13	0.0206 (15)	0.0173 (10)	0.165 (4)	0.0072 (9)	−0.0312 (18)	−0.0273 (16)
C14	0.0485 (18)	0.0134 (9)	0.106 (3)	0.0060 (10)	−0.0532 (18)	−0.0075 (12)
C15	0.0340 (14)	0.0138 (8)	0.0501 (15)	0.0021 (8)	−0.0216 (12)	−0.0029 (9)
N4	0.0181 (9)	0.0128 (6)	0.0144 (8)	−0.0012 (5)	0.0021 (6)	−0.0017 (5)
C16	0.0220 (11)	0.0147 (7)	0.0185 (9)	−0.0004 (7)	0.0044 (8)	0.0009 (7)
C17	0.0225 (11)	0.0189 (8)	0.0166 (9)	0.0029 (7)	0.0038 (8)	0.0033 (7)
C18	0.0197 (11)	0.0225 (8)	0.0171 (10)	0.0010 (7)	−0.0008 (8)	−0.0044 (7)
C19	0.0222 (11)	0.0175 (8)	0.0209 (10)	−0.0037 (7)	0.0028 (9)	−0.0048 (7)
C20	0.0208 (11)	0.0136 (7)	0.0162 (9)	−0.0015 (7)	0.0043 (8)	−0.0007 (6)
O5	0.0167 (8)	0.0137 (5)	0.0147 (7)	−0.0011 (5)	0.0022 (5)	−0.0016 (5)
N5	0.0295 (11)	0.0253 (8)	0.0229 (9)	−0.0103 (7)	0.0105 (8)	−0.0064 (7)
N5'	0.0167 (8)	0.0137 (5)	0.0147 (7)	−0.0011 (5)	0.0022 (5)	−0.0016 (5)
O5'	0.0295 (11)	0.0253 (8)	0.0229 (9)	−0.0103 (7)	0.0105 (8)	−0.0064 (7)
Ru2	0.01403 (8)	0.00973 (5)	0.01088 (7)	0.00101 (5)	0.00000 (6)	−0.00001 (5)
Cl2	0.0174 (2)	0.01382 (16)	0.0174 (2)	0.00180 (15)	−0.00398 (19)	0.00121 (15)
N6	0.0149 (8)	0.0109 (6)	0.0127 (7)	0.0008 (5)	−0.0007 (6)	−0.0003 (5)
C21	0.0150 (10)	0.0149 (7)	0.0155 (9)	0.0017 (6)	0.0010 (8)	−0.0006 (6)
C22	0.0206 (11)	0.0130 (7)	0.0224 (10)	0.0011 (7)	0.0009 (8)	−0.0020 (7)
C23	0.0233 (12)	0.0146 (8)	0.0298 (11)	−0.0035 (7)	0.0031 (9)	−0.0028 (7)
C24	0.0163 (11)	0.0186 (8)	0.0302 (11)	−0.0020 (7)	0.0041 (9)	0.0000 (7)
C25	0.0174 (11)	0.0144 (7)	0.0190 (10)	0.0017 (7)	0.0030 (8)	−0.0008 (6)
N7	0.0125 (8)	0.0137 (6)	0.0113 (7)	0.0023 (5)	0.0002 (6)	0.0004 (5)
C26	0.0170 (10)	0.0167 (7)	0.0150 (9)	0.0002 (7)	−0.0024 (8)	−0.0008 (7)
C27	0.0124 (11)	0.0271 (9)	0.0183 (10)	0.0013 (7)	0.0008 (8)	0.0012 (7)
C28	0.0199 (12)	0.0306 (9)	0.0158 (10)	0.0061 (8)	0.0019 (9)	−0.0001 (8)
C29	0.0201 (11)	0.0246 (9)	0.0138 (9)	0.0040 (7)	−0.0030 (8)	−0.0018 (7)
C30	0.0144 (10)	0.0160 (7)	0.0141 (9)	0.0016 (6)	−0.0015 (8)	−0.0004 (6)
N8	0.0143 (8)	0.0108 (6)	0.0136 (7)	0.0007 (5)	0.0029 (6)	−0.0004 (5)
C31	0.0180 (11)	0.0158 (7)	0.0149 (9)	0.0031 (7)	0.0017 (8)	0.0005 (6)
C32	0.0206 (11)	0.0142 (7)	0.0231 (10)	0.0027 (7)	0.0074 (9)	0.0041 (7)
C33	0.0192 (11)	0.0121 (7)	0.0271 (11)	−0.0009 (7)	0.0054 (9)	−0.0029 (7)
C34	0.0155 (10)	0.0174 (8)	0.0196 (10)	0.0003 (7)	0.0000 (8)	−0.0059 (7)
C35	0.0145 (10)	0.0144 (7)	0.0136 (9)	0.0024 (6)	0.0016 (8)	−0.0017 (6)
N9	0.0140 (8)	0.0120 (6)	0.0128 (7)	−0.0003 (5)	−0.0010 (6)	0.0001 (5)
C36	0.0133 (10)	0.0132 (7)	0.0163 (9)	−0.0003 (6)	−0.0013 (8)	0.0002 (6)
C37	0.0164 (10)	0.0164 (7)	0.0160 (9)	−0.0006 (7)	0.0009 (8)	−0.0035 (7)
C38	0.0231 (11)	0.0258 (9)	0.0130 (9)	−0.0022 (8)	0.0009 (8)	−0.0030 (7)
C39	0.0335 (13)	0.0180 (8)	0.0141 (9)	−0.0020 (8)	−0.0003 (9)	0.0035 (7)
C40	0.0254 (11)	0.0132 (7)	0.0146 (9)	0.0008 (7)	−0.0023 (8)	0.0011 (6)
O10	0.0177 (8)	0.0137 (6)	0.0127 (6)	0.0012 (5)	0.0005 (6)	−0.0004 (4)
N10	0.0204 (11)	0.0241 (8)	0.0196 (9)	0.0063 (7)	−0.0020 (7)	−0.0008 (6)
N10'	0.0177 (8)	0.0137 (6)	0.0127 (6)	0.0012 (5)	0.0005 (6)	−0.0004 (4)
O10'	0.0204 (11)	0.0241 (8)	0.0196 (9)	0.0063 (7)	−0.0020 (7)	−0.0008 (6)
P1	0.0158 (3)	0.01209 (19)	0.0297 (3)	0.00007 (17)	−0.0003 (2)	0.00117 (18)
F1	0.0302 (7)	0.0339 (6)	0.0272 (7)	−0.0086 (5)	0.0060 (5)	−0.0080 (5)
F2	0.0344 (8)	0.0321 (6)	0.0704 (10)	−0.0011 (6)	0.0069 (7)	−0.0312 (6)
F3	0.0231 (7)	0.0209 (5)	0.0276 (6)	−0.0005 (4)	0.0068 (5)	0.0027 (4)
F4	0.0186 (7)	0.0413 (7)	0.0624 (10)	0.0051 (5)	0.0027 (6)	0.0319 (6)
F5	0.0175 (7)	0.0184 (5)	0.0634 (9)	−0.0008 (4)	0.0073 (6)	0.0080 (5)
F6	0.0256 (7)	0.0343 (6)	0.0313 (7)	0.0089 (5)	−0.0059 (6)	0.0049 (5)
P2	0.0141 (3)	0.0324 (3)	0.0295 (3)	0.0059 (2)	−0.0023 (2)	−0.0151 (2)
F7	0.0477 (11)	0.1179 (15)	0.0999 (15)	0.0177 (10)	−0.0113 (10)	−0.0932 (12)
F8	0.0300 (7)	0.0319 (6)	0.0293 (7)	0.0002 (5)	−0.0071 (6)	−0.0126 (5)
F9	0.0324 (9)	0.0289 (7)	0.1141 (14)	−0.0056 (6)	0.0311 (9)	−0.0121 (7)
F10	0.0333 (9)	0.0942 (11)	0.0356 (9)	0.0345 (8)	−0.0168 (7)	−0.0173 (8)
F11	0.0472 (9)	0.0621 (9)	0.0596 (10)	0.0252 (7)	0.0349 (8)	0.0187 (7)
F12	0.0226 (8)	0.0268 (6)	0.0780 (11)	0.0074 (5)	−0.0044 (7)	0.0046 (6)
P3	0.0175 (3)	0.01503 (19)	0.0129 (2)	0.00066 (17)	0.0008 (2)	0.00107 (16)
F13	0.0235 (7)	0.0163 (5)	0.0226 (6)	0.0001 (4)	−0.0023 (5)	−0.0034 (4)
F14	0.0314 (7)	0.0260 (5)	0.0160 (6)	0.0035 (5)	0.0002 (5)	−0.0052 (4)
F15	0.0257 (7)	0.0344 (6)	0.0183 (6)	−0.0070 (5)	0.0014 (5)	0.0085 (5)
F16	0.0220 (7)	0.0234 (5)	0.0177 (6)	0.0069 (4)	−0.0010 (5)	0.0003 (4)
F17	0.0242 (7)	0.0193 (5)	0.0183 (6)	−0.0037 (4)	0.0041 (5)	0.0006 (4)
P4	0.0139 (3)	0.01392 (18)	0.0167 (2)	0.00177 (16)	0.0014 (2)	0.00103 (16)
F18	0.0210 (7)	0.0203 (5)	0.0271 (6)	0.0000 (4)	−0.0083 (5)	0.0038 (4)
F19	0.0170 (6)	0.0166 (5)	0.0261 (6)	0.0034 (4)	0.0048 (5)	−0.0022 (4)
F20	0.0190 (6)	0.0239 (5)	0.0219 (6)	0.0061 (4)	0.0037 (5)	−0.0028 (4)
F21	0.0174 (6)	0.0209 (5)	0.0242 (6)	0.0000 (4)	−0.0036 (5)	−0.0023 (4)
F22	0.0178 (6)	0.0219 (5)	0.0266 (6)	−0.0001 (4)	0.0002 (5)	0.0097 (4)
F23	0.0179 (6)	0.0212 (5)	0.0234 (6)	−0.0014 (4)	−0.0016 (5)	−0.0019 (4)
F24	0.0224 (7)	0.0178 (5)	0.0248 (6)	0.0025 (4)	0.0034 (5)	0.0064 (4)
O3	0.135 (2)	0.0479 (11)	0.0610 (15)	−0.0509 (13)	−0.0464 (14)	0.0261 (10)

Geometric parameters (Å, º) top

Ru1—Cl1	2.2782 (5)	C23—H23	1
Ru1—N1	2.0949 (13)	C23—C24	1.382 (3)
Ru1—N2	2.0958 (14)	C24—H24	1
Ru1—N3	2.0932 (14)	C24—C25	1.383 (2)
Ru1—N4	2.1023 (14)	C25—H25	1
Ru1—O5	1.8630 (13)	N7—C26	1.353 (2)
Ru1—N5'	1.8630 (13)	N7—C30	1.343 (2)
N1—C1	1.345 (2)	C26—H26	1
N1—C5	1.348 (2)	C26—C27	1.376 (3)
C1—H1	1	C27—H27	1
C1—C2	1.382 (3)	C27—C28	1.383 (3)
C2—H2	1	C28—H28	1
C2—C3	1.384 (3)	C28—C29	1.378 (3)
C3—H3	1	C29—H29	1
C3—C4	1.378 (3)	C29—C30	1.377 (3)
C4—H4	1	C30—H30	1
C4—C5	1.382 (2)	N8—C31	1.357 (2)
C5—H5	1	N8—C35	1.340 (2)
N2—C6	1.347 (2)	C31—H31	1
N2—C10	1.341 (2)	C31—C32	1.372 (2)
C6—H6	1	C32—H32	1
C6—C7	1.373 (3)	C32—C33	1.379 (3)
C7—H7	1	C33—H33	1
C7—C8	1.378 (3)	C33—C34	1.380 (3)
C8—H8	1	C34—H34	1
C8—C9	1.376 (3)	C34—C35	1.376 (2)
C9—H9	1	C35—H35	1
C9—C10	1.375 (3)	N9—C36	1.347 (2)
C10—H10	1	N9—C40	1.350 (2)
N3—C11	1.342 (3)	C36—H36	1
N3—C15	1.346 (3)	C36—C37	1.375 (3)
C11—H11	1	C37—H37	1
C11—C12	1.387 (3)	C37—C38	1.381 (2)
C12—H12	1	C38—H38	1
C12—C13	1.373 (5)	C38—C39	1.382 (3)
C13—H13	1	C39—H39	1
C13—C14	1.358 (5)	C39—C40	1.375 (3)
C14—H14	1	C40—H40	1
C14—C15	1.381 (3)	O10—N10	1.142 (2)
C15—H15	1	O10—N10'	0
N4—C16	1.349 (2)	O10—O10'	1.142 (2)
N4—C20	1.348 (2)	N10—N10'	1.142 (2)
C16—H16	1	N10—O10'	0
C16—C17	1.377 (3)	N10'—O10'	1.142 (2)
C17—H17	1	P1—F1	1.5970 (12)
C17—C18	1.381 (2)	P1—F2	1.5934 (14)
C18—H18	1	P1—F3	1.5999 (12)
C18—C19	1.376 (3)	P1—F4	1.5871 (13)
C19—H19	1	P1—F5	1.6086 (13)
C19—C20	1.377 (3)	P1—F6	1.5935 (13)
C20—H20	1	P2—F7	1.575 (2)
O5—N5	1.140 (2)	P2—F8	1.5982 (13)
O5—N5'	0	P2—F9	1.5938 (16)
O5—O5'	1.140 (2)	P2—F10	1.5804 (15)
N5—N5'	1.140 (2)	P2—F11	1.5871 (16)
N5—O5'	0	P2—F12	1.5941 (13)
N5'—O5'	1.140 (2)	P3—F13	1.6132 (11)
Ru2—Cl2	2.2798 (5)	P3—F14	1.6025 (11)
Ru2—N6	2.1061 (13)	P3—F15	1.6018 (12)
Ru2—N7	2.0954 (15)	P3—F16	1.6155 (11)
Ru2—N8	2.0900 (13)	P3—F17	1.5952 (11)
Ru2—N9	2.0930 (15)	P3—F18	1.5892 (11)
Ru2—O10	1.8619 (12)	P4—F19	1.5984 (11)
Ru2—N10'	1.8619 (12)	P4—F20	1.5987 (11)
N6—C21	1.353 (2)	P4—F21	1.6073 (11)
N6—C25	1.345 (2)	P4—F22	1.6066 (11)
C21—H21	1	P4—F23	1.6078 (11)
C21—C22	1.380 (2)	P4—F24	1.6037 (11)
C22—H22	1	O3—H1a	0.850 (18)
C22—C23	1.381 (3)	O3—H1b	0.85 (2)

Cl1—Ru1—N1	89.54 (4)	C23—C24—C25	118.89 (18)
Cl1—Ru1—N2	88.56 (4)	H24—C24—C25	120.5521
Cl1—Ru1—N3	88.91 (4)	N6—C25—C24	122.59 (16)
Cl1—Ru1—N4	90.32 (4)	N6—C25—H25	118.7071
Cl1—Ru1—O5	178.93 (4)	C24—C25—H25	118.7073
Cl1—Ru1—N5'	178.93 (4)	C26—N7—C30	118.19 (15)
N1—Ru1—N2	89.15 (5)	N7—C26—H26	118.8806
N1—Ru1—N3	178.45 (6)	N7—C26—C27	122.24 (16)
N1—Ru1—N4	90.29 (5)	H26—C26—C27	118.8814
N1—Ru1—O5	90.11 (5)	C26—C27—H27	120.4393
N1—Ru1—N5'	90.11 (5)	C26—C27—C28	119.12 (18)
N2—Ru1—N3	90.81 (6)	H27—C27—C28	120.4397
N2—Ru1—N4	178.76 (5)	C27—C28—H28	120.6315
N2—Ru1—O5	90.42 (5)	C27—C28—C29	118.74 (18)
N2—Ru1—N5'	90.42 (5)	H28—C28—C29	120.6312
N3—Ru1—N4	89.72 (6)	C28—C29—H29	120.2422
N3—Ru1—O5	91.43 (6)	C28—C29—C30	119.52 (17)
N3—Ru1—N5'	91.43 (6)	H29—C29—C30	120.2411
N4—Ru1—O5	90.69 (5)	N7—C30—C29	122.17 (17)
N4—Ru1—N5'	90.69 (5)	N7—C30—H30	118.9139
C1—N1—C5	118.60 (14)	C29—C30—H30	118.9128
N1—C1—H1	118.8294	C31—N8—C35	118.22 (14)
N1—C1—C2	122.34 (16)	N8—C31—H31	119.019
H1—C1—C2	118.8298	N8—C31—C32	121.96 (16)
C1—C2—H2	120.5541	H31—C31—C32	119.0191
C1—C2—C3	118.89 (19)	C31—C32—H32	120.3039
H2—C2—C3	120.5546	C31—C32—C33	119.39 (17)
C2—C3—H3	120.5491	H32—C32—C33	120.3032
C2—C3—C4	118.90 (17)	C32—C33—H33	120.5903
H3—C3—C4	120.5486	C32—C33—C34	118.82 (16)
C3—C4—H4	120.213	H33—C33—C34	120.5895
C3—C4—C5	119.57 (16)	C33—C34—H34	120.3584
H4—C4—C5	120.2139	C33—C34—C35	119.28 (17)
N1—C5—C4	121.68 (17)	H34—C34—C35	120.3585
N1—C5—H5	119.1622	N8—C35—C34	122.30 (16)
C4—C5—H5	119.1623	N8—C35—H35	118.8499
C6—N2—C10	118.28 (15)	C34—C35—H35	118.8501
N2—C6—H6	118.9572	C36—N9—C40	117.86 (15)
N2—C6—C7	122.09 (18)	N9—C36—H36	118.7309
H6—C6—C7	118.9568	N9—C36—C37	122.54 (15)
C6—C7—H7	120.3578	H36—C36—C37	118.7315
C6—C7—C8	119.29 (19)	C36—C37—H37	120.2892
H7—C7—C8	120.3564	C36—C37—C38	119.42 (16)
C7—C8—H8	120.5449	H37—C37—C38	120.2889
C7—C8—C9	118.91 (19)	C37—C38—H38	120.8359
H8—C8—C9	120.5449	C37—C38—C39	118.33 (17)
C8—C9—H9	120.4427	H38—C38—C39	120.8356
C8—C9—C10	119.11 (19)	C38—C39—H39	120.1727
H9—C9—C10	120.4433	C38—C39—C40	119.65 (16)
N2—C10—C9	122.31 (18)	H39—C39—C40	120.1732
N2—C10—H10	118.8466	N9—C40—C39	122.18 (15)
C9—C10—H10	118.8474	N9—C40—H40	118.9116
C11—N3—C15	118.75 (16)	C39—C40—H40	118.9104
N3—C11—H11	119.4574	Ru2—O10—N10	171.43 (13)
N3—C11—C12	121.1 (2)	Ru2—O10—O10'	171.43 (13)
H11—C11—C12	119.4578	Ru2—N10'—N10	171.43 (13)
C11—C12—H12	120.0988	Ru2—N10'—O10'	171.43 (13)
C11—C12—C13	119.8 (3)	F1—P1—F2	179.20 (7)
H12—C12—C13	120.0987	F1—P1—F3	89.86 (6)
C12—C13—H13	120.5789	F1—P1—F4	90.20 (7)
C12—C13—C14	118.8 (2)	F1—P1—F5	89.22 (7)
H13—C13—C14	120.5792	F1—P1—F6	89.68 (6)
C13—C14—H14	120.1094	F2—P1—F3	90.94 (7)
C13—C14—C15	119.8 (3)	F2—P1—F4	89.86 (7)
H14—C14—C15	120.1093	F2—P1—F5	89.98 (7)
N3—C15—C14	121.7 (2)	F2—P1—F6	90.26 (7)
N3—C15—H15	119.135	F3—P1—F4	90.07 (6)
C14—C15—H15	119.1348	F3—P1—F5	179.04 (6)
C16—N4—C20	117.92 (15)	F3—P1—F6	89.99 (6)
N4—C16—H16	119.0158	F4—P1—F5	90.20 (7)
N4—C16—C17	121.97 (15)	F4—P1—F6	179.87 (8)
H16—C16—C17	119.0145	F5—P1—F6	89.74 (6)
C16—C17—H17	120.2158	F7—P2—F8	178.91 (9)
C16—C17—C18	119.57 (17)	F7—P2—F9	90.37 (9)
H17—C17—C18	120.216	F7—P2—F10	92.31 (9)
C17—C18—H18	120.5949	F7—P2—F11	90.91 (9)
C17—C18—C19	118.81 (17)	F7—P2—F12	89.27 (8)
H18—C18—C19	120.5944	F8—P2—F9	89.27 (8)
C18—C19—H19	120.4734	F8—P2—F10	88.71 (7)
C18—C19—C20	119.05 (16)	F8—P2—F11	89.45 (7)
H19—C19—C20	120.4739	F8—P2—F12	89.71 (7)
N4—C20—C19	122.66 (16)	F9—P2—F10	89.58 (8)
N4—C20—H20	118.6692	F9—P2—F11	178.69 (9)
C19—C20—H20	118.6688	F9—P2—F12	90.16 (7)
Ru1—O5—N5	178.12 (12)	F10—P2—F11	90.64 (8)
Ru1—O5—O5'	178.12 (12)	F10—P2—F12	178.40 (8)
Ru1—N5'—N5	178.12 (12)	F11—P2—F12	89.58 (8)
Ru1—N5'—O5'	178.12 (12)	F13—P3—F14	178.91 (6)
Cl2—Ru2—N6	89.24 (4)	F13—P3—F15	89.66 (6)
Cl2—Ru2—N7	87.87 (4)	F13—P3—F16	89.28 (6)
Cl2—Ru2—N8	90.80 (4)	F13—P3—F17	89.94 (6)
Cl2—Ru2—N9	88.00 (4)	F13—P3—F18	90.27 (6)
Cl2—Ru2—O10	175.73 (4)	F14—P3—F15	90.38 (6)
Cl2—Ru2—N10'	175.73 (4)	F14—P3—F16	89.63 (6)
N6—Ru2—N7	90.38 (5)	F14—P3—F17	90.01 (6)
N6—Ru2—N8	177.93 (6)	F14—P3—F18	90.82 (6)
N6—Ru2—N9	91.10 (5)	F15—P3—F16	89.39 (6)
N6—Ru2—O10	89.88 (5)	F15—P3—F17	179.02 (6)
N6—Ru2—N10'	89.88 (5)	F15—P3—F18	90.22 (6)
N7—Ru2—N8	87.55 (5)	F16—P3—F17	89.71 (6)
N7—Ru2—N9	175.59 (6)	F16—P3—F18	179.40 (6)
N7—Ru2—O10	96.31 (5)	F17—P3—F18	90.68 (6)
N7—Ru2—N10'	96.31 (5)	F19—P4—F20	179.83 (6)
N8—Ru2—N9	90.97 (5)	F19—P4—F21	89.88 (6)
N8—Ru2—O10	90.24 (5)	F19—P4—F22	90.02 (6)
N8—Ru2—N10'	90.24 (5)	F19—P4—F23	89.68 (6)
N9—Ru2—O10	87.85 (5)	F19—P4—F24	89.71 (6)
N9—Ru2—N10'	87.85 (5)	F20—P4—F21	90.04 (6)
C21—N6—C25	118.02 (14)	F20—P4—F22	90.13 (6)
N6—C21—H21	118.8721	F20—P4—F23	90.40 (6)
N6—C21—C22	122.26 (17)	F20—P4—F24	90.14 (6)
H21—C21—C22	118.8722	F21—P4—F22	90.17 (6)
C21—C22—H22	120.4155	F21—P4—F23	179.54 (6)
C21—C22—C23	119.17 (16)	F21—P4—F24	90.11 (6)
H22—C22—C23	120.415	F22—P4—F23	89.70 (6)
C22—C23—H23	120.4624	F22—P4—F24	179.61 (6)
C22—C23—C24	119.07 (16)	F23—P4—F24	90.02 (6)
H23—C23—C24	120.4627	H1a—O3—H1b	105 (3)
C23—C24—H24	120.553

C1—N1—N3—C11	91.99 (18)	C21—N6—N8—C31	87.58 (17)
C1—N1—N3—C15	−90.07 (19)	C21—N6—N8—C35	−87.89 (17)
C5—N1—N3—C11	−91.23 (18)	C25—N6—N8—C31	−88.86 (17)
C5—N1—N3—C15	86.71 (18)	C25—N6—N8—C35	95.67 (17)
C6—N2—N4—C16	99.26 (17)	C26—N7—N9—C36	82.20 (16)
C6—N2—N4—C20	−80.77 (17)	C26—N7—N9—C40	−92.89 (16)
C10—N2—N4—C16	−78.55 (17)	C30—N7—N9—C36	−100.52 (16)
C10—N2—N4—C20	101.42 (17)	C30—N7—N9—C40	84.39 (17)

(SII) top

Crystal data top

2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	F(000) = 3096
M_r = 1563.8	D_x = 1.829 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 54103 reflections
a = 15.7444 (7) Å	θ = 2.5–32.2°
b = 13.4456 (7) Å	µ = 0.87 mm⁻¹
c = 26.841 (1) Å	T = 100 K
β = 92.195 (4)°	Parallelepiped, blue
V = 5677.9 (4) Å³	0.2 × 0.2 × 0.2 mm
Z = 4

Data collection top

Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	4376 reflections with I > 3σ(I)
Radiation source: X-ray tube	R_int = 0.095
Graphite monochromator	θ_max = 32.1°, θ_min = 2.5°
138 images of 0.75 width in ω scans	h = −16→23
54103 measured reflections	k = −20→19
18423 independent reflections	l = −39→39

Refinement top

Refinement on F	3 restraints
R[F² > 2σ(F²)] = 0.035	168 constraints
wR(F²) = 0.031	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
S = 0.55	(Δ/σ)_max = 0.046
54103 reflections	Δρ_max = 0.58 e Å⁻³
766 parameters	Δρ_min = −0.35 e Å⁻³

Crystal data top

2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	V = 5677.9 (4) Å³
M_r = 1563.8	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 15.7444 (7) Å	µ = 0.87 mm⁻¹
b = 13.4456 (7) Å	T = 100 K
c = 26.841 (1) Å	0.2 × 0.2 × 0.2 mm
β = 92.195 (4)°

Data collection top

Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	4376 reflections with I > 3σ(I)
54103 measured reflections	R_int = 0.095
18423 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.035	766 parameters
wR(F²) = 0.031	3 restraints
S = 0.55	Δρ_max = 0.58 e Å⁻³
54103 reflections	Δρ_min = −0.35 e Å⁻³

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Ru1	0.020971 (16)	0.23149 (2)	0.861134 (10)	0.01764 (9)
Cl1	0.13068 (5)	0.29890 (6)	0.81782 (3)	0.0237 (3)
N1	−0.03828 (15)	0.37138 (19)	0.85936 (9)	0.0159 (10)
C1	−0.12278 (19)	0.3778 (3)	0.84911 (12)	0.0251 (13)
H1	−0.155265	0.316037	0.84004	0.0302*
C2	−0.1653 (2)	0.4670 (3)	0.85084 (13)	0.0294 (14)
H2	−0.228157	0.469671	0.844122	0.0353*
C3	−0.1206 (2)	0.5525 (2)	0.86187 (12)	0.0232 (13)
H3	−0.150889	0.617772	0.863225	0.0278*
C4	−0.0343 (2)	0.5481 (2)	0.87104 (12)	0.0216 (13)
H4	−0.000882	0.609769	0.878904	0.0259*
C5	0.0055 (2)	0.4567 (2)	0.86917 (11)	0.0187 (12)
H5	0.068494	0.453163	0.875221	0.0225*
N2	0.08644 (15)	0.27387 (18)	0.92678 (9)	0.0186 (9)
C6	0.04503 (19)	0.3193 (2)	0.96383 (12)	0.0215 (12)
H6	−0.017881	0.328526	0.959839	0.0258*
C7	0.0860 (2)	0.3531 (2)	1.00663 (12)	0.0283 (14)
H7	0.053294	0.387498	1.032833	0.034*
C8	0.1724 (2)	0.3394 (2)	1.01319 (13)	0.0284 (14)
H8	0.203213	0.363825	1.044077	0.0341*
C9	0.2155 (2)	0.2917 (2)	0.97671 (13)	0.0264 (13)
H9	0.27807	0.279828	0.980807	0.0317*
C10	0.17085 (19)	0.2601 (2)	0.93410 (12)	0.0224 (12)
H10	0.202664	0.225653	0.907574	0.0269*
N3	0.08808 (16)	0.0957 (2)	0.85912 (12)	0.0269 (11)
C11	0.1193 (2)	0.0618 (3)	0.81609 (17)	0.0396 (17)
H11	0.109496	0.100306	0.784521	0.0475*
C12	0.1645 (2)	−0.0254 (3)	0.8157 (2)	0.074 (3)
H12	0.187646	−0.049114	0.783659	0.0889*
C13	0.1787 (3)	−0.0805 (4)	0.8577 (3)	0.109 (4)
H13	0.211112	−0.144355	0.856911	0.1311*
C14	0.1470 (3)	−0.0453 (3)	0.9009 (2)	0.105 (3)
H14	0.15662	−0.083444	0.932566	0.1257*
C15	0.1017 (2)	0.0427 (3)	0.90104 (17)	0.0556 (19)
H15	0.078592	0.06727	0.932967	0.0667*
N4	−0.04266 (14)	0.1936 (2)	0.79325 (9)	0.0186 (9)
C16	−0.03901 (18)	0.2512 (2)	0.75208 (12)	0.0188 (12)
H16	−0.005201	0.314134	0.75393	0.0226*
C17	−0.08028 (18)	0.2261 (2)	0.70774 (12)	0.0200 (12)
H17	−0.075971	0.270075	0.677892	0.0239*
C18	−0.12734 (19)	0.1404 (3)	0.70476 (13)	0.0260 (13)
H18	−0.157833	0.121137	0.672837	0.0312*
C19	−0.13200 (18)	0.0807 (2)	0.74676 (13)	0.0232 (13)
H19	−0.166015	0.01784	0.745758	0.0278*
C20	−0.08901 (18)	0.1098 (2)	0.78954 (13)	0.0202 (12)
H20	−0.092223	0.066357	0.819662	0.0242*
N5'	−0.0651 (4)	0.1817 (8)	0.8968 (2)	0.014 (2)*	0.650 (13)
O5'	−0.1191 (3)	0.1517 (4)	0.91700 (18)	0.041 (2)*	0.650 (13)
N5	−0.0416 (7)	0.1337 (11)	0.8969 (3)	0.037 (4)*	0.350 (13)
O5	−0.0869 (9)	0.1923 (14)	0.9034 (5)	0.049 (5)*	0.350 (13)
Ru2	0.506550 (16)	0.68920 (2)	0.881866 (10)	0.01713 (9)
Cl2	0.61820 (5)	0.61190 (6)	0.92361 (3)	0.0236 (3)
N6	0.44732 (16)	0.54836 (19)	0.87426 (9)	0.0171 (10)
C21	0.4896 (2)	0.4683 (2)	0.85846 (12)	0.0199 (12)
H21	0.551075	0.475574	0.851189	0.0239*
C22	0.4515 (2)	0.3763 (3)	0.85181 (12)	0.0249 (13)
H22	0.484596	0.318425	0.839395	0.0299*
C23	0.3673 (2)	0.3660 (3)	0.86264 (13)	0.0303 (14)
H23	0.338829	0.299698	0.859385	0.0364*
C24	0.3227 (2)	0.4470 (3)	0.87786 (13)	0.0345 (15)
H24	0.26085	0.441591	0.884508	0.0414*
C25	0.3647 (2)	0.5361 (2)	0.88387 (12)	0.0244 (13)
H25	0.332272	0.594732	0.89597	0.0292*
N7	0.57089 (15)	0.66349 (18)	0.81586 (9)	0.0169 (10)
C26	0.65434 (19)	0.6841 (2)	0.81368 (12)	0.0207 (12)
H26	0.68501	0.711906	0.843877	0.0249*
C27	0.6988 (2)	0.6681 (2)	0.77128 (12)	0.0237 (13)
H27	0.760356	0.686199	0.770517	0.0285*
C28	0.6577 (2)	0.6267 (2)	0.72955 (13)	0.0264 (13)
H28	0.689129	0.612371	0.69866	0.0317*
C29	0.5722 (2)	0.6058 (2)	0.73208 (13)	0.0236 (13)
H29	0.540485	0.576235	0.702699	0.0283*
C30	0.5308 (2)	0.6259 (2)	0.77506 (12)	0.0194 (12)
H30	0.46845	0.611891	0.775985	0.0233*
N8	0.57121 (14)	0.82582 (18)	0.88675 (9)	0.0143 (9)
C31	0.57190 (19)	0.8854 (2)	0.84628 (12)	0.0192 (12)
H31	0.537843	0.866262	0.815556	0.023*
C32	0.61873 (19)	0.9722 (2)	0.84652 (13)	0.0210 (13)
H32	0.617851	1.015697	0.81629	0.0252*
C33	0.66668 (19)	0.9988 (2)	0.88841 (13)	0.0232 (13)
H33	0.701706	1.060893	0.888888	0.0278*
C34	0.66521 (19)	0.9378 (2)	0.92968 (12)	0.0182 (12)
H34	0.698875	0.95536	0.96079	0.0218*
C35	0.61733 (18)	0.8534 (2)	0.92757 (12)	0.0158 (12)
H35	0.616501	0.809927	0.957796	0.019*
N9	0.45661 (14)	0.70914 (19)	0.95301 (9)	0.0165 (10)
C36	0.43167 (18)	0.7997 (3)	0.96751 (13)	0.0243 (13)
H36	0.435618	0.856466	0.943649	0.0292*
C37	0.40089 (18)	0.8174 (3)	1.01392 (13)	0.0269 (13)
H37	0.383583	0.886011	1.023678	0.0323*
C38	0.39419 (19)	0.7395 (3)	1.04677 (13)	0.0289 (13)
H38	0.372129	0.750545	1.080768	0.0346*
C39	0.4183 (2)	0.6465 (3)	1.03202 (13)	0.0269 (14)
H39	0.413001	0.588567	1.055048	0.0323*
C40	0.44986 (19)	0.6331 (3)	0.98545 (12)	0.0229 (13)
H40	0.468313	0.565107	0.975322	0.0275*
N10'	0.4152 (6)	0.7336 (7)	0.8517 (4)	0.025 (2)*	0.398 (9)
O10'	0.3508 (5)	0.7827 (4)	0.8409 (2)	0.025 (3)*	0.398 (9)
N10	0.3985 (4)	0.7621 (5)	0.8691 (3)	0.044 (2)*	0.602 (9)
O10	0.4122 (4)	0.7651 (4)	0.8358 (2)	0.049 (2)*	0.602 (9)
P1	−0.11980 (6)	−0.14964 (7)	0.85768 (4)	0.0276 (4)
F1	−0.11786 (10)	−0.23475 (14)	0.81585 (7)	0.0359 (7)
F2	−0.12133 (11)	−0.06486 (15)	0.89895 (9)	0.0558 (9)
F3	−0.19854 (10)	−0.20488 (13)	0.88227 (6)	0.0295 (7)
F4	−0.18467 (11)	−0.08715 (15)	0.82302 (8)	0.0468 (9)
F5	−0.04078 (11)	−0.09637 (13)	0.83261 (8)	0.0434 (8)
F6	−0.05519 (10)	−0.21269 (13)	0.89217 (7)	0.0345 (7)
P2	−0.17534 (6)	0.35410 (8)	1.03862 (4)	0.0330 (4)
F7	−0.18127 (13)	0.2849 (2)	0.99130 (10)	0.1053 (13)
F8	−0.16837 (11)	0.42409 (14)	1.08669 (7)	0.0382 (8)
F9	−0.24570 (11)	0.29024 (15)	1.06521 (9)	0.0674 (10)
F10	−0.24793 (12)	0.42418 (17)	1.01605 (8)	0.0558 (10)
F11	−0.10410 (12)	0.41966 (16)	1.01347 (8)	0.0538 (9)
F12	−0.10254 (11)	0.28490 (15)	1.06225 (9)	0.0601 (10)
P3	0.38862 (5)	1.07507 (7)	0.91658 (3)	0.0213 (3)
F13	0.38877 (10)	0.98492 (13)	0.87703 (6)	0.0267 (7)
F14	0.38771 (11)	1.16517 (13)	0.95583 (6)	0.0283 (7)
F15	0.32459 (11)	1.01320 (14)	0.94981 (6)	0.0341 (7)
F16	0.30783 (10)	1.12306 (13)	0.88617 (6)	0.0269 (7)
F17	0.45148 (10)	1.13689 (13)	0.88310 (6)	0.0261 (7)
P4	0.33508 (5)	0.76064 (7)	0.70798 (3)	0.0229 (3)
F18	0.46761 (10)	1.02656 (13)	0.94636 (7)	0.0296 (7)
F19	0.40526 (10)	0.70034 (12)	0.67882 (6)	0.0281 (7)
F20	0.26428 (10)	0.82014 (13)	0.73695 (7)	0.0333 (7)
F21	0.26151 (10)	0.70651 (13)	0.67447 (6)	0.0279 (7)
F22	0.33214 (10)	0.67243 (13)	0.74815 (7)	0.0286 (7)
F23	0.40916 (10)	0.81418 (13)	0.74087 (7)	0.0327 (7)
F24	0.33827 (11)	0.84829 (13)	0.66758 (7)	0.0334 (7)
O3	0.0039 (3)	0.1073 (4)	1.00598 (13)	0.1111 (12)*
H3a	0.0491 (10)	0.091 (3)	1.0107 (16)	0.1333*
H3b	−0.009 (3)	0.129 (3)	1.0303 (9)	0.1333*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ru1	0.01798 (15)	0.01520 (16)	0.01990 (17)	−0.00078 (13)	0.00295 (12)	−0.00115 (14)
Cl1	0.0223 (4)	0.0252 (5)	0.0241 (5)	−0.0058 (4)	0.0071 (4)	−0.0034 (4)
N1	0.0127 (15)	0.0171 (17)	0.0178 (17)	−0.0005 (13)	0.0018 (13)	−0.0059 (13)
C1	0.019 (2)	0.023 (2)	0.034 (2)	−0.0028 (17)	−0.0007 (17)	−0.0099 (18)
C2	0.021 (2)	0.023 (2)	0.044 (3)	0.0051 (18)	−0.0122 (19)	−0.0050 (19)
C3	0.029 (2)	0.014 (2)	0.026 (2)	0.0006 (17)	−0.0046 (18)	−0.0025 (17)
C4	0.027 (2)	0.016 (2)	0.022 (2)	−0.0027 (17)	0.0017 (17)	0.0015 (17)
C5	0.0183 (19)	0.022 (2)	0.016 (2)	−0.0031 (17)	−0.0049 (17)	−0.0006 (16)
N2	0.0167 (15)	0.0158 (16)	0.0233 (17)	−0.0006 (13)	0.0019 (13)	0.0032 (13)
C6	0.0159 (18)	0.025 (2)	0.024 (2)	0.0028 (17)	0.0058 (17)	−0.0019 (18)
C7	0.030 (2)	0.041 (3)	0.015 (2)	−0.0051 (19)	0.0059 (18)	−0.0056 (18)
C8	0.019 (2)	0.042 (3)	0.025 (2)	−0.0084 (18)	0.0032 (18)	−0.0110 (19)
C9	0.0162 (18)	0.029 (2)	0.034 (2)	0.0052 (17)	−0.0010 (18)	0.0048 (18)
C10	0.0194 (19)	0.016 (2)	0.032 (2)	0.0024 (16)	0.0012 (17)	0.0007 (17)
N3	0.0225 (17)	0.0112 (18)	0.046 (2)	−0.0006 (14)	−0.0141 (17)	−0.0088 (16)
C11	0.019 (2)	0.020 (2)	0.080 (4)	−0.0027 (18)	0.013 (2)	−0.022 (2)
C12	0.022 (3)	0.031 (3)	0.170 (7)	−0.010 (2)	0.016 (3)	−0.044 (3)
C13	0.029 (3)	0.020 (4)	0.273 (10)	0.004 (2)	−0.062 (5)	−0.051 (5)
C14	0.116 (5)	0.011 (3)	0.178 (7)	−0.004 (3)	−0.123 (5)	0.000 (3)
C15	0.076 (3)	0.017 (3)	0.069 (4)	−0.002 (2)	−0.051 (3)	−0.006 (2)
N4	0.0183 (15)	0.0140 (16)	0.0235 (18)	0.0030 (13)	−0.0016 (13)	0.0029 (14)
C16	0.0254 (19)	0.014 (2)	0.018 (2)	0.0009 (15)	0.0031 (16)	0.0036 (16)
C17	0.0206 (18)	0.020 (2)	0.019 (2)	0.0060 (17)	0.0040 (16)	0.0069 (17)
C18	0.024 (2)	0.030 (2)	0.024 (2)	0.0006 (18)	−0.0004 (18)	−0.0102 (19)
C19	0.021 (2)	0.017 (2)	0.032 (2)	−0.0034 (16)	−0.0010 (18)	−0.0025 (18)
C20	0.0134 (18)	0.019 (2)	0.028 (2)	0.0014 (16)	−0.0011 (17)	0.0007 (17)
Ru2	0.01932 (15)	0.01649 (17)	0.01552 (16)	−0.00019 (13)	−0.00035 (12)	0.00052 (13
Cl2	0.0275 (5)	0.0185 (5)	0.0244 (6)	0.0013 (4)	−0.0068 (4)	0.0020 (4)
N6	0.0168 (16)	0.0198 (18)	0.0150 (17)	−0.0006 (14)	0.0036 (13)	−0.0030 (13)
C21	0.0162 (19)	0.021 (2)	0.023 (2)	−0.0020 (17)	0.0018 (17)	−0.0028 (17)
C22	0.030 (2)	0.022 (2)	0.023 (2)	−0.0007 (18)	0.0022 (18)	−0.0062 (17)
C23	0.032 (2)	0.022 (2)	0.038 (3)	−0.0060 (19)	0.009 (2)	0.0000 (19)
C24	0.021 (2)	0.035 (3)	0.049 (3)	−0.0099 (19)	0.016 (2)	−0.008 (2)
C25	0.033 (2)	0.017 (2)	0.024 (2)	−0.0046 (18)	0.0111 (18)	−0.0071 (17)
N7	0.0185 (15)	0.0149 (17)	0.0170 (17)	0.0005 (12)	−0.0034 (13)	−0.0020 (12)
C26	0.0183 (19)	0.018 (2)	0.026 (2)	0.0020 (16)	−0.0026 (16)	−0.0033 (17)
C27	0.0144 (18)	0.036 (2)	0.022 (2)	0.0043 (17)	0.0052 (17)	0.0039 (18)
C28	0.025 (2)	0.039 (3)	0.016 (2)	0.0122 (18)	0.0066 (17)	−0.0002 (18)
C29	0.018 (2)	0.034 (2)	0.019 (2)	0.0047 (17)	0.0013 (17)	−0.0052 (17)
C30	0.0183 (19)	0.018 (2)	0.022 (2)	0.0058 (16)	−0.0007 (18)	0.0023 (17)
N8	0.0142 (14)	0.0160 (17)	0.0129 (16)	−0.0011 (12)	0.0030 (12)	0.0009 (13)
C31	0.026 (2)	0.021 (2)	0.011 (2)	0.0083 (17)	0.0019 (16)	−0.0023 (17)
C32	0.025 (2)	0.012 (2)	0.027 (2)	0.0084 (17)	0.0131 (18)	0.0085 (17)
C33	0.024 (2)	0.018 (2)	0.028 (2)	−0.0026 (16)	0.0062 (18)	−0.0051 (19)
C34	0.023 (2)	0.013 (2)	0.019 (2)	−0.0013 (16)	0.0038 (16)	−0.0074 (16)
C35	0.0172 (18)	0.014 (2)	0.016 (2)	0.0058 (16)	0.0055 (16)	0.0027 (16)
N9	0.0166 (14)	0.0119 (18)	0.0204 (17)	−0.0005 (12)	−0.0074 (12)	0.0011 (13)
C36	0.0179 (18)	0.020 (2)	0.035 (2)	−0.0051 (17)	0.0037 (17)	−0.0005 (18)
C37	0.0201 (19)	0.028 (2)	0.033 (2)	−0.0009 (18)	0.0085 (17)	−0.011 (2)
C38	0.026 (2)	0.040 (3)	0.021 (2)	−0.0048 (19)	0.0027 (17)	−0.007 (2)
C39	0.039 (2)	0.021 (2)	0.021 (2)	0.0040 (19)	−0.0057 (19)	0.0006 (18)
C40	0.032 (2)	0.020 (2)	0.017 (2)	0.0055 (17)	0.0001 (18)	0.0019 (18)
P1	0.0205 (5)	0.0221 (6)	0.0401 (7)	0.0006 (5)	−0.0007 (5)	0.0023 (5)
F1	0.0314 (11)	0.0437 (14)	0.0332 (13)	−0.0099 (10)	0.0068 (9)	−0.0079 (11)
F2	0.0320 (13)	0.0407 (15)	0.095 (2)	0.0008 (11)	0.0075 (13)	−0.0425 (13)
F3	0.0246 (10)	0.0305 (14)	0.0337 (12)	0.0002 (9)	0.0053 (9)	0.0036 (10)
F4	0.0207 (11)	0.0460 (15)	0.0741 (18)	0.0067 (10)	0.0054 (11)	0.0302 (12)
F5	0.0216 (11)	0.0231 (13)	0.0859 (18)	−0.0004 (9)	0.0077 (11)	0.0138 (11)
F6	0.0269 (11)	0.0383 (15)	0.0378 (13)	0.0092 (10)	−0.0057 (9)	0.0025 (10)
P2	0.0193 (5)	0.0365 (7)	0.0430 (7)	0.0057 (5)	−0.0042 (5)	−0.0172 (6)
F7	0.0405 (14)	0.143 (3)	0.131 (3)	0.0181 (16)	−0.0113 (15)	−0.120 (2)
F8	0.0343 (12)	0.0482 (15)	0.0317 (14)	−0.0011 (11)	−0.0057 (10)	−0.0143 (11)
F9	0.0237 (12)	0.0343 (16)	0.145 (2)	−0.0077 (11)	0.0189 (13)	−0.0065 (14)
F10	0.0315 (12)	0.092 (2)	0.0428 (16)	0.0293 (12)	−0.0122 (11)	−0.0043 (13)
F11	0.0415 (14)	0.0680 (18)	0.0536 (17)	0.0192 (12)	0.0256 (12)	0.0088 (13)
F12	0.0243 (11)	0.0300 (15)	0.125 (2)	0.0065 (10)	−0.0097 (12)	0.0162 (13)
P3	0.0218 (5)	0.0235 (6)	0.0187 (6)	0.0027 (4)	0.0018 (4)	0.0013 (5)
F13	0.0317 (12)	0.0198 (12)	0.0279 (13)	0.0017 (9)	−0.0055 (10)	−0.0047 (9)
F14	0.0351 (11)	0.0320 (13)	0.0176 (12)	0.0047 (9)	−0.0020 (9)	−0.0066 (9)
F15	0.0295 (11)	0.0490 (14)	0.0238 (13)	−0.0082 (10)	0.0018 (10)	0.0127 (10)
F16	0.0288 (11)	0.0313 (13)	0.0204 (12)	0.0108 (9)	−0.0011 (9)	0.0022 (9)
F17	0.0294 (11)	0.0272 (12)	0.0221 (12)	−0.0044 (9)	0.0050 (9)	−0.0004 (9)
P4	0.0201 (5)	0.0216 (6)	0.0272 (6)	0.0046 (4)	0.0025 (4)	−0.0004 (5)
F18	0.0280 (11)	0.0263 (13)	0.0337 (13)	0.0019 (9)	−0.0108 (10)	0.0054 (10)
F19	0.0270 (10)	0.0209 (12)	0.0369 (13)	0.0084 (9)	0.0073 (9)	−0.0030 (9)
F20	0.0295 (11)	0.0361 (14)	0.0349 (13)	0.0076 (10)	0.0104 (9)	−0.0080 (10)
F21	0.0222 (10)	0.0311 (13)	0.0300 (12)	0.0037 (9)	−0.0047 (9)	−0.0046 (9)
F22	0.0238 (10)	0.0279 (13)	0.0339 (13)	−0.0021 (9)	−0.0008 (9)	0.0079 (10)
F23	0.0254 (11)	0.0317 (13)	0.0410 (13)	−0.0022 (10)	−0.0002 (10)	−0.0065 (10)
F24	0.0345 (12)	0.0281 (13)	0.0382 (14)	0.0059 (10)	0.0086 (10)	0.0102 (10)

Geometric parameters (Å, º) top

Ru1—Cl1	2.3045 (8)	C22—C23	1.376 (5)
Ru1—N1	2.099 (2)	C23—H23	1
Ru1—N2	2.086 (2)	C23—C24	1.367 (5)
Ru1—N3	2.111 (3)	C24—H24	1
Ru1—N4	2.108 (2)	C24—C25	1.375 (5)
Ru1—N5'	1.816 (7)	C25—H25	1
Ru1—N5	1.921 (13)	N7—C26	1.346 (4)
Ru1—O5	2.144 (14)	N7—C30	1.342 (4)
N1—C1	1.351 (4)	C26—H26	1
N1—C5	1.359 (4)	C26—C27	1.376 (5)
C1—H1	1	C27—H27	1
C1—C2	1.376 (5)	C27—C28	1.388 (5)
C2—H2	1	C28—H28	1
C2—C3	1.374 (5)	C28—C29	1.379 (4)
C3—H3	1	C29—H29	1
C3—C4	1.374 (4)	C29—C30	1.374 (5)
C4—H4	1	C30—H30	1
C4—C5	1.381 (5)	N8—C31	1.350 (4)
C5—H5	1	N8—C35	1.343 (4)
N2—C6	1.355 (4)	C31—H31	1
N2—C10	1.349 (4)	C31—C32	1.380 (4)
C6—H6	1	C32—H32	1
C6—C7	1.373 (4)	C32—C33	1.378 (5)
C7—H7	1	C33—H33	1
C7—C8	1.378 (5)	C33—C34	1.379 (5)
C8—H8	1	C34—H34	1
C8—C9	1.372 (5)	C34—C35	1.363 (4)
C9—H9	1	C35—H35	1
C9—C10	1.386 (5)	N9—C36	1.341 (4)
C10—H10	1	N9—C40	1.350 (4)
N3—C11	1.352 (5)	C36—H36	1
N3—C15	1.342 (5)	C36—C37	1.374 (5)
C11—H11	1	C37—H37	1
C11—C12	1.371 (6)	C37—C38	1.376 (5)
C12—H12	1	C38—H38	1
C12—C13	1.359 (9)	C38—C39	1.369 (5)
C13—H13	1	C39—H39	1
C13—C14	1.364 (10)	C39—C40	1.374 (5)
C14—H14	1	C40—H40	1
C14—C15	1.382 (6)	N10'—O10'	1.236 (12)
C15—H15	1	N10'—N10	0.664 (13)
N4—C16	1.352 (4)	N10'—O10	0.603 (12)
N4—C20	1.344 (4)	O10'—N10	1.082 (9)
C16—H16	1	O10'—O10	1.010 (10)
C16—C17	1.376 (4)	N10—O10	0.928 (9)
C17—H17	1	P1—F1	1.604 (2)
C17—C18	1.371 (5)	P1—F2	1.590 (2)
C18—H18	1	P1—F3	1.6084 (19)
C18—C19	1.388 (5)	P1—F4	1.594 (2)
C19—H19	1	P1—F5	1.606 (2)
C19—C20	1.367 (5)	P1—F6	1.5933 (19)
C20—H20	1	P2—F7	1.574 (3)
N5'—O5'	1.102 (9)	P2—F8	1.597 (2)
N5'—N5	0.744 (17)	P2—F9	1.592 (2)
N5'—O5	0.418 (16)	P2—F10	1.584 (2)
O5'—N5	1.375 (12)	P2—F11	1.597 (2)
O5'—O5	0.838 (17)	P2—F12	1.589 (2)
N5—O5	1.08 (2)	P3—F13	1.6113 (19)
Ru2—Cl2	2.2967 (8)	P3—F14	1.6061 (19)
Ru2—N6	2.117 (3)	P3—F15	1.604 (2)
Ru2—N7	2.103 (3)	P3—F16	1.6190 (18)
Ru2—N8	2.102 (2)	P3—F17	1.5956 (19)
Ru2—N9	2.110 (2)	P3—F18	1.5921 (19)
Ru2—N10'	1.729 (9)	P4—F19	1.5990 (19)
Ru2—N10	1.982 (6)	P4—F20	1.598 (2)
Ru2—O10	2.153 (6)	P4—F21	1.6126 (18)
N6—C21	1.342 (4)	P4—F22	1.605 (2)
N6—C25	1.346 (4)	P4—F23	1.6060 (19)
C21—H21	1	P4—F24	1.604 (2)
C21—C22	1.384 (5)	O3—H3a	0.75 (2)
C22—H22	1	O3—H3b	0.75 (3)

Cl1—Ru1—N1	88.69 (7)	C22—C23—H23	120.2236
Cl1—Ru1—N2	87.88 (7)	C22—C23—C24	119.6 (3)
Cl1—Ru1—N3	86.65 (8)	H23—C23—C24	120.2245
Cl1—Ru1—N4	89.98 (7)	C23—C24—H24	120.6611
Cl1—Ru1—N5'	178.1 (3)	C23—C24—C25	118.7 (3)
Cl1—Ru1—N5	158.4 (4)	H24—C24—C25	120.6609
Cl1—Ru1—O5	171.1 (5)	N6—C25—C24	123.2 (3)
N1—Ru1—N2	88.81 (9)	N6—C25—H25	118.3932
N1—Ru1—N3	175.32 (10)	C24—C25—H25	118.3928
N1—Ru1—N4	90.05 (10)	C26—N7—C30	118.2 (3)
N1—Ru1—N5'	90.1 (3)	N7—C26—H26	118.9178
N1—Ru1—N5	112.9 (4)	N7—C26—C27	122.2 (3)
N1—Ru1—O5	82.6 (5)	H26—C26—C27	118.9183
N2—Ru1—N3	91.50 (11)	C26—C27—H27	120.2019
N2—Ru1—N4	177.60 (10)	C26—C27—C28	119.6 (3)
N2—Ru1—N5'	90.6 (2)	H27—C27—C28	120.2015
N2—Ru1—N5	90.6 (3)	C27—C28—H28	121.077
N2—Ru1—O5	89.8 (4)	C27—C28—C29	117.8 (3)
N3—Ru1—N4	89.46 (11)	H28—C28—C29	121.0773
N3—Ru1—N5'	94.5 (3)	C28—C29—H29	120.0724
N3—Ru1—N5	71.8 (4)	C28—C29—C30	119.9 (3)
N3—Ru1—O5	102.0 (5)	H29—C29—C30	120.0733
N4—Ru1—N5'	91.5 (2)	N7—C30—C29	122.3 (3)
N4—Ru1—N5	91.7 (3)	N7—C30—H30	118.8297
N4—Ru1—O5	92.2 (4)	C29—C30—H30	118.8294
C1—N1—C5	118.3 (3)	C31—N8—C35	118.2 (3)
N1—C1—H1	119.1668	N8—C31—H31	119.3762
N1—C1—C2	121.7 (3)	N8—C31—C32	121.2 (3)
H1—C1—C2	119.1672	H31—C31—C32	119.3755
C1—C2—H2	120.2809	C31—C32—H32	120.0126
C1—C2—C3	119.4 (3)	C31—C32—C33	120.0 (3)
H2—C2—C3	120.2813	H32—C32—C33	120.0136
C2—C3—H3	120.0827	C32—C33—H33	120.8132
C2—C3—C4	119.8 (3)	C32—C33—C34	118.4 (3)
H3—C3—C4	120.0819	H33—C33—C34	120.812
C3—C4—H4	120.6965	C33—C34—H34	120.3775
C3—C4—C5	118.6 (3)	C33—C34—C35	119.2 (3)
H4—C4—C5	120.6972	H34—C34—C35	120.3766
N1—C5—C4	122.1 (3)	N8—C35—C34	123.0 (3)
N1—C5—H5	118.9625	N8—C35—H35	118.5121
C4—C5—H5	118.9632	C34—C35—H35	118.5117
C6—N2—C10	117.0 (3)	C36—N9—C40	118.0 (3)
N2—C6—H6	118.6644	N9—C36—H36	118.7499
N2—C6—C7	122.7 (3)	N9—C36—C37	122.5 (3)
H6—C6—C7	118.6646	H36—C36—C37	118.7511
C6—C7—H7	120.2677	C36—C37—H37	120.4146
C6—C7—C8	119.5 (3)	C36—C37—C38	119.2 (3)
H7—C7—C8	120.2683	H37—C37—C38	120.4159
C7—C8—H8	120.5019	C37—C38—H38	120.632
C7—C8—C9	119.0 (3)	C37—C38—C39	118.7 (3)
H8—C8—C9	120.5012	H38—C38—C39	120.632
C8—C9—H9	120.5568	C38—C39—H39	120.1133
C8—C9—C10	118.9 (3)	C38—C39—C40	119.8 (3)
H9—C9—C10	120.5561	H39—C39—C40	120.1129
N2—C10—C9	123.0 (3)	N9—C40—C39	121.8 (3)
N2—C10—H10	118.5221	N9—C40—H40	119.0848
C9—C10—H10	118.5212	C39—C40—H40	119.0862
C11—N3—C15	119.0 (3)	Ru2—N10'—O10'	162.8 (9)
N3—C11—H11	119.9888	Ru2—N10'—N10	102.5 (12)
N3—C11—C12	120.0 (4)	Ru2—N10'—O10	128.0 (13)
H11—C11—C12	119.9884	O10'—N10'—N10	60.9 (9)
C11—C12—H12	119.0362	O10'—N10'—O10	54.2 (10)
C11—C12—C13	121.9 (5)	N10—N10'—O10	94.0 (15)
H12—C12—C13	119.0361	N10—O10'—O10	52.5 (6)
C12—C13—H13	121.2604	N10'—N10—O10'	86.6 (11)
C12—C13—C14	117.5 (5)	O10'—N10—O10	59.7 (7)
H13—C13—C14	121.2616	Ru2—O10—O10'	132.6 (5)
C13—C14—H14	119.8242	Ru2—O10—N10	66.9 (5)
C13—C14—C15	120.4 (5)	N10'—O10—O10'	96.8 (12)
H14—C14—C15	119.8236	N10'—O10—N10	45.6 (11)
N3—C15—C14	121.2 (4)	O10'—O10—N10	67.8 (6)
N3—C15—H15	119.3979	F1—P1—F2	179.65 (12)
C14—C15—H15	119.3977	F1—P1—F3	89.63 (10)
C16—N4—C20	117.4 (3)	F1—P1—F4	89.80 (11)
N4—C16—H16	118.9001	F1—P1—F5	89.37 (11)
N4—C16—C17	122.2 (3)	F1—P1—F6	89.90 (10)
H16—C16—C17	118.8992	F2—P1—F3	90.72 (11)
C16—C17—H17	120.2395	F2—P1—F4	90.13 (11)
C16—C17—C18	119.5 (3)	F2—P1—F5	90.28 (11)
H17—C17—C18	120.2387	F2—P1—F6	90.17 (11)
C17—C18—H18	120.5218	F3—P1—F4	89.78 (10)
C17—C18—C19	119.0 (3)	F3—P1—F5	178.94 (11)
H18—C18—C19	120.5215	F3—P1—F6	90.05 (10)
C18—C19—H19	120.766	F4—P1—F5	90.56 (11)
C18—C19—C20	118.5 (3)	F4—P1—F6	179.66 (12)
H19—C19—C20	120.7645	F5—P1—F6	89.61 (10)
N4—C20—C19	123.5 (3)	F7—P2—F8	179.45 (12)
N4—C20—H20	118.2547	F7—P2—F9	91.27 (13)
C19—C20—H20	118.2538	F7—P2—F10	91.34 (13)
Ru1—N5'—O5'	177.6 (6)	F7—P2—F11	90.34 (13)
Ru1—N5'—N5	86.6 (10)	F7—P2—F12	89.75 (13)
Ru1—N5'—O5	138 (3)	F8—P2—F9	89.03 (12)
O5'—N5'—N5	94.3 (13)	F8—P2—F10	89.13 (11)
N5—N5'—O5	135 (3)	F8—P2—F11	89.35 (11)
N5—O5'—O5	51.9 (13)	F8—P2—F12	89.79 (12)
N5'—N5—O5'	53.1 (9)	F9—P2—F10	89.32 (11)
Ru1—O5—O5'	153.5 (17)	F9—P2—F11	178.34 (14)
Ru1—O5—N5	63.4 (9)	F9—P2—F12	90.51 (11)
N5'—O5—O5'	119 (4)	F10—P2—F11	91.04 (12)
O5'—O5—N5	90.5 (18)	F10—P2—F12	178.91 (14)
Cl2—Ru2—N6	88.19 (7)	F11—P2—F12	89.10 (11)
Cl2—Ru2—N7	87.26 (7)	F13—P3—F14	179.53 (10)
Cl2—Ru2—N8	90.30 (7)	F13—P3—F15	89.60 (10)
Cl2—Ru2—N9	85.45 (7)	F13—P3—F16	89.34 (9)
Cl2—Ru2—N10'	172.6 (3)	F13—P3—F17	90.25 (10)
Cl2—Ru2—N10	160.8 (2)	F13—P3—F18	90.11 (10)
Cl2—Ru2—O10	173.18 (16)	F14—P3—F15	90.27 (10)
N6—Ru2—N7	89.79 (9)	F14—P3—F16	90.21 (10)
N6—Ru2—N8	176.55 (10)	F14—P3—F17	89.87 (10)
N6—Ru2—N9	91.31 (10)	F14—P3—F18	90.34 (10)
N6—Ru2—N10'	84.7 (3)	F15—P3—F16	89.35 (9)
N6—Ru2—N10	93.1 (2)	F15—P3—F17	179.38 (10)
N6—Ru2—O10	94.40 (17)	F15—P3—F18	90.22 (10)
N7—Ru2—N8	87.04 (9)	F16—P3—F17	90.04 (9)
N7—Ru2—N9	172.59 (9)	F16—P3—F18	179.31 (11)
N7—Ru2—N10'	94.7 (4)	F17—P3—F18	90.38 (10)
N7—Ru2—N10	111.9 (2)	F19—P4—F20	179.46 (10)
N7—Ru2—O10	86.45 (17)	F19—P4—F21	89.62 (9)
N8—Ru2—N9	91.66 (10)	F19—P4—F22	89.56 (10)
N8—Ru2—N10'	96.9 (3)	F19—P4—F23	89.74 (9)
N8—Ru2—N10	89.4 (2)	F19—P4—F24	90.09 (10)
N8—Ru2—O10	86.76 (17)	F20—P4—F21	89.87 (9)
N9—Ru2—N10'	92.7 (4)	F20—P4—F22	90.25 (10)
N9—Ru2—N10	75.3 (2)	F20—P4—F23	90.77 (10)
N9—Ru2—O10	100.77 (17)	F20—P4—F24	90.09 (10)
C21—N6—C25	117.2 (3)	F21—P4—F22	90.14 (10)
N6—C21—H21	118.6314	F21—P4—F23	179.33 (11)
N6—C21—C22	122.7 (3)	F21—P4—F24	89.71 (10)
H21—C21—C22	118.6312	F22—P4—F23	90.06 (10)
C21—C22—H22	120.7101	F22—P4—F24	179.63 (11)
C21—C22—C23	118.6 (3)	F23—P4—F24	90.09 (10)
H22—C22—C23	120.7104	H3a—O3—H3b	105 (4)

C1—N1—N3—C11	88.7 (3)	C21—N6—N8—C31	87.1 (3)
C1—N1—N3—C15	−94.4 (3)	C21—N6—N8—C35	−85.9 (3)
C5—N1—N3—C11	−90.4 (3)	C25—N6—N8—C31	−90.4 (3)
C5—N1—N3—C15	86.5 (3)	C25—N6—N8—C35	96.5 (3)
C6—N2—N4—C16	98.9 (3)	C26—N7—N9—C36	81.0 (3)
C6—N2—N4—C20	−81.3 (3)	C26—N7—N9—C40	−94.1 (3)
C10—N2—N4—C16	−78.1 (3)	C30—N7—N9—C36	−102.1 (3)
C10—N2—N4—C20	101.7 (3)	C30—N7—N9—C40	82.8 (3)

Experimental details

	(GS)	(SI)	(SII)
Crystal data
Chemical formula	2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O	2(C₂₀H₂₀ClN₅ORu)·4(F₆P)·H₂O
M_r	1563.8	1563.8	1563.8
Crystal system, space group	Monoclinic, P2₁/c	Monoclinic, P2₁/c	Monoclinic, P2₁/c
Temperature (K)	100	100	100
a, b, c (Å)	15.7016 (4), 13.4512 (4), 26.8147 (7)	15.7224 (4), 13.3917 (4), 26.7648 (7)	15.7444 (7), 13.4456 (7), 26.841 (1)
β (°)	92.436 (2)	92.603 (2)	92.195 (4)
V (Å³)	5658.3 (3)	5629.5 (3)	5677.9 (4)
Z	4	4	4
Radiation type	Mo Kα	Mo Kα	Mo Kα
µ (mm⁻¹)	0.87	0.87	0.87
Crystal size (mm)	0.2 × 0.2 × 0.2	0.2 × 0.2 × 0.2	0.2 × 0.2 × 0.2

Data collection
Diffractometer	Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer	Oxford Diffraction Xcalibur 3 with 2D Sapphire 3 CCD detector diffractometer
Absorption correction	–	–	–
No. of measured, independent and observed [I > 3σ(I)] reflections	52213, 18099, 11336	58320, 18723, 11569	54103, 18423, 4376
R_int	0.033	0.042	0.095
(sin θ/λ)_max (Å⁻¹)	0.748	0.781	0.748

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.031, 0.032, 1.22	0.029, 0.027, 1.10	0.035, 0.031, 0.55
No. of reflections	18099	18723	54103
No. of parameters	768	775	766
No. of restraints	3	3	3
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement	H atoms treated by a mixture of independent and constrained refinement	?
Δρ_max, Δρ_min (e Å⁻³)	1.25, −0.93	0.66, −0.76	0.58, −0.35

Computer programs: CrysAlis CCD (Oxford diffraction, 2007), CrysAlis RED (Oxford diffraction, 2007), CrysAlis RED, SHELXS97 (Sheldrick 2008), Jana2006 (Petricek, Dusek & Palatinus, 2006), Diamond (Brandenburg & Putz, 2005).

Selected geometric parameters (Å, º) for (GS) top

Ru1—Cl1	2.3206 (6)	C23—C24	1.388 (3)
Ru1—N1	2.1044 (17)	C24—H24	1
Ru1—N2	2.1041 (17)	C24—C25	1.385 (3)
Ru1—N3	2.1069 (18)	C25—H25	1
Ru1—N4	2.1142 (17)	N7—C26	1.359 (3)
Ru1—N5	1.7550 (17)	N7—C30	1.351 (3)
N1—C1	1.358 (3)	C26—H26	1
N1—C5	1.352 (3)	C26—C27	1.379 (3)
C1—H1	1	C27—H27	1
C1—C2	1.377 (3)	C27—C28	1.386 (3)
C2—H2	1	C28—H28	1
C2—C3	1.379 (3)	C28—C29	1.382 (3)
C3—H3	1	C29—H29	1
C3—C4	1.384 (3)	C29—C30	1.383 (3)
C4—H4	1	C30—H30	1
C4—C5	1.382 (3)	N8—C31	1.361 (3)
C5—H5	1	N8—C35	1.351 (3)
N2—C6	1.349 (3)	C31—H31	1
N2—C10	1.348 (3)	C31—C32	1.376 (3)
C6—H6	1	C32—H32	1
C6—C7	1.375 (3)	C32—C33	1.392 (3)
C7—H7	1	C33—H33	1
C7—C8	1.380 (3)	C33—C34	1.383 (3)
C8—H8	1	C34—H34	1
C8—C9	1.375 (3)	C34—C35	1.379 (3)
C9—H9	1	C35—H35	1
C9—C10	1.376 (3)	N9—C36	1.349 (3)
C10—H10	1	N9—C40	1.352 (3)
N3—C11	1.344 (4)	C36—H36	1
N3—C15	1.359 (3)	C36—C37	1.378 (3)
C11—H11	1	C37—H37	1
C11—C12	1.398 (4)	C37—C38	1.382 (3)
C12—H12	1	C38—H38	1
C12—C13	1.377 (6)	C38—C39	1.382 (3)
C13—H13	1	C39—H39	1
C13—C14	1.374 (6)	C39—C40	1.374 (3)
C14—H14	1	C40—H40	1
C14—C15	1.375 (4)	N10—O10	1.147 (2)
C15—H15	1	P1—F1	1.6026 (15)
N4—C16	1.348 (3)	P1—F2	1.5976 (17)
N4—C20	1.350 (3)	P1—F3	1.6057 (14)
C16—H16	1	P1—F4	1.5916 (15)
C16—C17	1.381 (3)	P1—F5	1.6131 (15)
C17—H17	1	P1—F6	1.5961 (15)
C17—C18	1.382 (3)	P2—F7	1.582 (2)
C18—H18	1	P2—F8	1.6043 (15)
C18—C19	1.378 (3)	P2—F9	1.5954 (18)
C19—H19	1	P2—F10	1.5888 (17)
C19—C20	1.381 (3)	P2—F11	1.5956 (18)
C20—H20	1	P2—F12	1.5949 (15)
N5—O5	1.146 (2)	P3—F13	1.6168 (13)
Ru2—Cl2	2.3231 (5)	P3—F14	1.6070 (14)
Ru2—N6	2.1213 (16)	P3—F15	1.6043 (14)
Ru2—N7	2.1051 (17)	P3—F16	1.6165 (13)
Ru2—N8	2.1036 (16)	P3—F17	1.5997 (13)
Ru2—N9	2.1050 (17)	P3—F18	1.5951 (13)
Ru2—N10	1.7537 (16)	P4—F19	1.6027 (13)
N6—C21	1.351 (3)	P4—F20	1.6039 (13)
N6—C25	1.350 (3)	P4—F21	1.6139 (13)
C21—H21	1	P4—F22	1.6105 (14)
C21—C22	1.381 (3)	P4—F23	1.6103 (13)
C22—H22	1	P4—F24	1.6097 (14)
C22—C23	1.393 (3)	O3—H3a	0.75 (2)
C23—H23	1	O3—H3b	0.75 (4)

Cl1—Ru1—N1	88.51 (5)	C26—N7—C30	118.45 (17)
Cl1—Ru1—N2	87.51 (5)	N7—C26—H26	118.9962
Cl1—Ru1—N3	88.05 (5)	N7—C26—C27	122.01 (19)
Cl1—Ru1—N4	89.47 (5)	H26—C26—C27	118.9961
Cl1—Ru1—N5	178.96 (6)	C26—C27—H27	120.4104
N1—Ru1—N2	89.10 (7)	C26—C27—C28	119.18 (19)
N1—Ru1—N3	176.56 (7)	H27—C27—C28	120.4108
N1—Ru1—N4	90.13 (6)	C27—C28—H28	120.4531
N1—Ru1—N5	91.23 (7)	C27—C28—C29	119.1 (2)
N2—Ru1—N3	90.72 (7)	H28—C28—C29	120.4523
N2—Ru1—N4	176.90 (7)	C28—C29—H29	120.3397
N2—Ru1—N5	91.47 (7)	C28—C29—C30	119.3 (2)
N3—Ru1—N4	89.87 (7)	H29—C29—C30	120.3409
N3—Ru1—N5	92.20 (8)	N7—C30—C29	121.93 (18)
N4—Ru1—N5	91.54 (7)	N7—C30—H30	119.037
C1—N1—C5	118.22 (18)	C29—C30—H30	119.038
N1—C1—H1	119.14	C31—N8—C35	118.61 (17)
N1—C1—C2	121.7 (2)	N8—C31—H31	119.0758
H1—C1—C2	119.1395	N8—C31—C32	121.85 (19)
C1—C2—H2	120.0878	H31—C31—C32	119.0752
C1—C2—C3	119.8 (2)	C31—C32—H32	120.3732
H2—C2—C3	120.0885	C31—C32—C33	119.3 (2)
C2—C3—H3	120.5798	H32—C32—C33	120.3732
C2—C3—C4	118.8 (2)	C32—C33—H33	120.585
H3—C3—C4	120.5797	C32—C33—C34	118.8 (2)
C3—C4—H4	120.439	H33—C33—C34	120.5857
C3—C4—C5	119.1 (2)	C33—C34—H34	120.2304
H4—C4—C5	120.439	C33—C34—C35	119.5 (2)
N1—C5—C4	122.25 (19)	H34—C34—C35	120.2299
N1—C5—H5	118.873	N8—C35—C34	121.89 (19)
C4—C5—H5	118.8732	N8—C35—H35	119.0534
C6—N2—C10	118.15 (18)	C34—C35—H35	119.0546
N2—C6—H6	118.8925	C36—N9—C40	118.09 (18)
N2—C6—C7	122.21 (19)	N9—C36—H36	118.8006
H6—C6—C7	118.8939	N9—C36—C37	122.40 (19)
C6—C7—H7	120.3675	H36—C36—C37	118.7997
C6—C7—C8	119.3 (2)	C36—C37—H37	120.4152
H7—C7—C8	120.3664	C36—C37—C38	119.2 (2)
C7—C8—H8	120.6013	H37—C37—C38	120.4148
C7—C8—C9	118.8 (2)	C37—C38—H38	120.6679
H8—C8—C9	120.6011	C37—C38—C39	118.7 (2)
C8—C9—H9	120.2339	H38—C38—C39	120.6685
C8—C9—C10	119.5 (2)	C38—C39—H39	120.2078
H9—C9—C10	120.2328	C38—C39—C40	119.6 (2)
N2—C10—C9	122.0 (2)	H39—C39—C40	120.2074
N2—C10—H10	118.9926	N9—C40—C39	122.1 (2)
C9—C10—H10	118.9921	N9—C40—H40	118.969
C11—N3—C15	118.9 (2)	C39—C40—H40	118.9695
N3—C11—H11	119.7082	Ru2—N10—O10	172.42 (16)
N3—C11—C12	120.6 (3)	F1—P1—F2	179.22 (9)
H11—C11—C12	119.7088	F1—P1—F3	89.88 (7)
C11—C12—H12	119.9055	F1—P1—F4	89.99 (8)
C11—C12—C13	120.2 (3)	F1—P1—F5	89.16 (8)
H12—C12—C13	119.9063	F1—P1—F6	89.80 (7)
C12—C13—H13	120.6519	F2—P1—F3	90.83 (8)
C12—C13—C14	118.7 (3)	F2—P1—F4	89.69 (8)
H13—C13—C14	120.6514	F2—P1—F5	90.13 (8)
C13—C14—H14	120.2514	F2—P1—F6	90.53 (8)
C13—C14—C15	119.5 (3)	F3—P1—F4	89.96 (7)
H14—C14—C15	120.2514	F3—P1—F5	179.04 (8)
N3—C15—C14	122.1 (3)	F3—P1—F6	89.96 (7)
N3—C15—H15	118.9464	F4—P1—F5	90.10 (8)
C14—C15—H15	118.9474	F4—P1—F6	179.77 (9)
C16—N4—C20	118.20 (18)	F5—P1—F6	89.98 (7)
N4—C16—H16	119.0934	F7—P2—F8	179.28 (9)
N4—C16—C17	121.81 (19)	F7—P2—F9	90.77 (10)
H16—C16—C17	119.0944	F7—P2—F10	91.99 (10)
C16—C17—H17	120.128	F7—P2—F11	90.54 (10)
C16—C17—C18	119.7 (2)	F7—P2—F12	89.56 (10)
H17—C17—C18	120.1273	F8—P2—F9	89.55 (9)
C17—C18—H18	120.6747	F8—P2—F10	88.66 (8)
C17—C18—C19	118.6 (2)	F8—P2—F11	89.14 (8)
H18—C18—C19	120.6754	F8—P2—F12	89.79 (8)
C18—C19—H19	120.4081	F9—P2—F10	89.50 (9)
C18—C19—C20	119.2 (2)	F9—P2—F11	178.69 (10)
H19—C19—C20	120.4096	F9—P2—F12	90.59 (8)
N4—C20—C19	122.4 (2)	F10—P2—F11	90.36 (9)
N4—C20—H20	118.7975	F10—P2—F12	178.45 (10)
C19—C20—H20	118.7984	F11—P2—F12	89.53 (8)
Ru1—N5—O5	178.30 (16)	F13—P3—F14	179.13 (7)
Cl2—Ru2—N6	88.23 (4)	F13—P3—F15	89.55 (7)
Cl2—Ru2—N7	87.03 (5)	F13—P3—F16	89.42 (7)
Cl2—Ru2—N8	89.82 (5)	F13—P3—F17	90.03 (7)
Cl2—Ru2—N9	86.86 (5)	F13—P3—F18	90.18 (7)
Cl2—Ru2—N10	175.47 (6)	F14—P3—F15	90.45 (7)
N6—Ru2—N7	90.19 (6)	F14—P3—F16	89.71 (7)
N6—Ru2—N8	176.99 (6)	F14—P3—F17	89.95 (7)
N6—Ru2—N9	91.18 (6)	F14—P3—F18	90.69 (7)
N6—Ru2—N10	90.98 (7)	F15—P3—F16	89.41 (7)
N7—Ru2—N8	87.42 (6)	F15—P3—F17	179.05 (7)
N7—Ru2—N9	173.69 (6)	F15—P3—F18	90.19 (7)
N7—Ru2—N10	97.43 (7)	F16—P3—F17	89.73 (7)
N8—Ru2—N9	91.00 (6)	F16—P3—F18	179.44 (7)
N8—Ru2—N10	91.15 (7)	F17—P3—F18	90.67 (7)
N9—Ru2—N10	88.70 (7)	F19—P4—F20	179.62 (7)
C21—N6—C25	118.22 (17)	F19—P4—F21	89.79 (7)
N6—C21—H21	118.6642	F19—P4—F22	89.98 (7)
N6—C21—C22	122.67 (19)	F19—P4—F23	89.70 (6)
H21—C21—C22	118.6644	F19—P4—F24	89.80 (7)
C21—C22—H22	120.5203	F20—P4—F21	89.96 (7)
C21—C22—C23	119.0 (2)	F20—P4—F22	90.31 (7)
H22—C22—C23	120.5205	F20—P4—F23	90.54 (7)
C22—C23—H23	120.7063	F20—P4—F24	89.92 (7)
C22—C23—C24	118.6 (2)	F21—P4—F22	90.01 (7)
H23—C23—C24	120.7056	F21—P4—F23	179.49 (7)
C23—C24—H24	120.2804	F21—P4—F24	90.01 (7)
C23—C24—C25	119.4 (2)	F22—P4—F23	89.93 (7)
H24—C24—C25	120.2807	F22—P4—F24	179.77 (7)
N6—C25—C24	122.12 (19)	F23—P4—F24	90.04 (7)
N6—C25—H25	118.9413	H3a—O3—H3b	104 (5)
C24—C25—H25	118.9414

C1—N1—N3—C11	92.5 (2)	C21—N6—N8—C31	88.01 (19)
C1—N1—N3—C15	−89.9 (2)	C21—N6—N8—C35	−86.6 (2)
C5—N1—N3—C11	−90.0 (2)	C25—N6—N8—C31	−88.9 (2)
C5—N1—N3—C15	87.6 (2)	C25—N6—N8—C35	96.5 (2)
C6—N2—N4—C16	99.4 (2)	C26—N7—N9—C36	81.09 (19)
C6—N2—N4—C20	−81.6 (2)	C26—N7—N9—C40	−93.38 (19)
C10—N2—N4—C16	−77.4 (2)	C30—N7—N9—C36	−102.44 (19)
C10—N2—N4—C20	101.6 (2)	C30—N7—N9—C40	83.1 (2)

Selected geometric parameters (Å, º) for (SI) top

Ru1—Cl1	2.2782 (5)	C23—H23	1
Ru1—N1	2.0949 (13)	C23—C24	1.382 (3)
Ru1—N2	2.0958 (14)	C24—H24	1
Ru1—N3	2.0932 (14)	C24—C25	1.383 (2)
Ru1—N4	2.1023 (14)	C25—H25	1
Ru1—O5	1.8630 (13)	N7—C26	1.353 (2)
Ru1—N5'	1.8630 (13)	N7—C30	1.343 (2)
N1—C1	1.345 (2)	C26—H26	1
N1—C5	1.348 (2)	C26—C27	1.376 (3)
C1—H1	1	C27—H27	1
C1—C2	1.382 (3)	C27—C28	1.383 (3)
C2—H2	1	C28—H28	1
C2—C3	1.384 (3)	C28—C29	1.378 (3)
C3—H3	1	C29—H29	1
C3—C4	1.378 (3)	C29—C30	1.377 (3)
C4—H4	1	C30—H30	1
C4—C5	1.382 (2)	N8—C31	1.357 (2)
C5—H5	1	N8—C35	1.340 (2)
N2—C6	1.347 (2)	C31—H31	1
N2—C10	1.341 (2)	C31—C32	1.372 (2)
C6—H6	1	C32—H32	1
C6—C7	1.373 (3)	C32—C33	1.379 (3)
C7—H7	1	C33—H33	1
C7—C8	1.378 (3)	C33—C34	1.380 (3)
C8—H8	1	C34—H34	1
C8—C9	1.376 (3)	C34—C35	1.376 (2)
C9—H9	1	C35—H35	1
C9—C10	1.375 (3)	N9—C36	1.347 (2)
C10—H10	1	N9—C40	1.350 (2)
N3—C11	1.342 (3)	C36—H36	1
N3—C15	1.346 (3)	C36—C37	1.375 (3)
C11—H11	1	C37—H37	1
C11—C12	1.387 (3)	C37—C38	1.381 (2)
C12—H12	1	C38—H38	1
C12—C13	1.373 (5)	C38—C39	1.382 (3)
C13—H13	1	C39—H39	1
C13—C14	1.358 (5)	C39—C40	1.375 (3)
C14—H14	1	C40—H40	1
C14—C15	1.381 (3)	O10—N10	1.142 (2)
C15—H15	1	O10—N10'	0
N4—C16	1.349 (2)	O10—O10'	1.142 (2)
N4—C20	1.348 (2)	N10—N10'	1.142 (2)
C16—H16	1	N10—O10'	0
C16—C17	1.377 (3)	N10'—O10'	1.142 (2)
C17—H17	1	P1—F1	1.5970 (12)
C17—C18	1.381 (2)	P1—F2	1.5934 (14)
C18—H18	1	P1—F3	1.5999 (12)
C18—C19	1.376 (3)	P1—F4	1.5871 (13)
C19—H19	1	P1—F5	1.6086 (13)
C19—C20	1.377 (3)	P1—F6	1.5935 (13)
C20—H20	1	P2—F7	1.575 (2)
O5—N5	1.140 (2)	P2—F8	1.5982 (13)
O5—N5'	0	P2—F9	1.5938 (16)
O5—O5'	1.140 (2)	P2—F10	1.5804 (15)
N5—N5'	1.140 (2)	P2—F11	1.5871 (16)
N5—O5'	0	P2—F12	1.5941 (13)
N5'—O5'	1.140 (2)	P3—F13	1.6132 (11)
Ru2—Cl2	2.2798 (5)	P3—F14	1.6025 (11)
Ru2—N6	2.1061 (13)	P3—F15	1.6018 (12)
Ru2—N7	2.0954 (15)	P3—F16	1.6155 (11)
Ru2—N8	2.0900 (13)	P3—F17	1.5952 (11)
Ru2—N9	2.0930 (15)	P3—F18	1.5892 (11)
Ru2—O10	1.8619 (12)	P4—F19	1.5984 (11)
Ru2—N10'	1.8619 (12)	P4—F20	1.5987 (11)
N6—C21	1.353 (2)	P4—F21	1.6073 (11)
N6—C25	1.345 (2)	P4—F22	1.6066 (11)
C21—H21	1	P4—F23	1.6078 (11)
C21—C22	1.380 (2)	P4—F24	1.6037 (11)
C22—H22	1	O3—H1a	0.850 (18)
C22—C23	1.381 (3)	O3—H1b	0.85 (2)

Cl1—Ru1—N1	89.54 (4)	C23—C24—C25	118.89 (18)
Cl1—Ru1—N2	88.56 (4)	H24—C24—C25	120.5521
Cl1—Ru1—N3	88.91 (4)	N6—C25—C24	122.59 (16)
Cl1—Ru1—N4	90.32 (4)	N6—C25—H25	118.7071
Cl1—Ru1—O5	178.93 (4)	C24—C25—H25	118.7073
Cl1—Ru1—N5'	178.93 (4)	C26—N7—C30	118.19 (15)
N1—Ru1—N2	89.15 (5)	N7—C26—H26	118.8806
N1—Ru1—N3	178.45 (6)	N7—C26—C27	122.24 (16)
N1—Ru1—N4	90.29 (5)	H26—C26—C27	118.8814
N1—Ru1—O5	90.11 (5)	C26—C27—H27	120.4393
N1—Ru1—N5'	90.11 (5)	C26—C27—C28	119.12 (18)
N2—Ru1—N3	90.81 (6)	H27—C27—C28	120.4397
N2—Ru1—N4	178.76 (5)	C27—C28—H28	120.6315
N2—Ru1—O5	90.42 (5)	C27—C28—C29	118.74 (18)
N2—Ru1—N5'	90.42 (5)	H28—C28—C29	120.6312
N3—Ru1—N4	89.72 (6)	C28—C29—H29	120.2422
N3—Ru1—O5	91.43 (6)	C28—C29—C30	119.52 (17)
N3—Ru1—N5'	91.43 (6)	H29—C29—C30	120.2411
N4—Ru1—O5	90.69 (5)	N7—C30—C29	122.17 (17)
N4—Ru1—N5'	90.69 (5)	N7—C30—H30	118.9139
C1—N1—C5	118.60 (14)	C29—C30—H30	118.9128
N1—C1—H1	118.8294	C31—N8—C35	118.22 (14)
N1—C1—C2	122.34 (16)	N8—C31—H31	119.019
H1—C1—C2	118.8298	N8—C31—C32	121.96 (16)
C1—C2—H2	120.5541	H31—C31—C32	119.0191
C1—C2—C3	118.89 (19)	C31—C32—H32	120.3039
H2—C2—C3	120.5546	C31—C32—C33	119.39 (17)
C2—C3—H3	120.5491	H32—C32—C33	120.3032
C2—C3—C4	118.90 (17)	C32—C33—H33	120.5903
H3—C3—C4	120.5486	C32—C33—C34	118.82 (16)
C3—C4—H4	120.213	H33—C33—C34	120.5895
C3—C4—C5	119.57 (16)	C33—C34—H34	120.3584
H4—C4—C5	120.2139	C33—C34—C35	119.28 (17)
N1—C5—C4	121.68 (17)	H34—C34—C35	120.3585
N1—C5—H5	119.1622	N8—C35—C34	122.30 (16)
C4—C5—H5	119.1623	N8—C35—H35	118.8499
C6—N2—C10	118.28 (15)	C34—C35—H35	118.8501
N2—C6—H6	118.9572	C36—N9—C40	117.86 (15)
N2—C6—C7	122.09 (18)	N9—C36—H36	118.7309
H6—C6—C7	118.9568	N9—C36—C37	122.54 (15)
C6—C7—H7	120.3578	H36—C36—C37	118.7315
C6—C7—C8	119.29 (19)	C36—C37—H37	120.2892
H7—C7—C8	120.3564	C36—C37—C38	119.42 (16)
C7—C8—H8	120.5449	H37—C37—C38	120.2889
C7—C8—C9	118.91 (19)	C37—C38—H38	120.8359
H8—C8—C9	120.5449	C37—C38—C39	118.33 (17)
C8—C9—H9	120.4427	H38—C38—C39	120.8356
C8—C9—C10	119.11 (19)	C38—C39—H39	120.1727
H9—C9—C10	120.4433	C38—C39—C40	119.65 (16)
N2—C10—C9	122.31 (18)	H39—C39—C40	120.1732
N2—C10—H10	118.8466	N9—C40—C39	122.18 (15)
C9—C10—H10	118.8474	N9—C40—H40	118.9116
C11—N3—C15	118.75 (16)	C39—C40—H40	118.9104
N3—C11—H11	119.4574	Ru2—O10—N10	171.43 (13)
N3—C11—C12	121.1 (2)	Ru2—O10—O10'	171.43 (13)
H11—C11—C12	119.4578	Ru2—N10'—N10	171.43 (13)
C11—C12—H12	120.0988	Ru2—N10'—O10'	171.43 (13)
C11—C12—C13	119.8 (3)	F1—P1—F2	179.20 (7)
H12—C12—C13	120.0987	F1—P1—F3	89.86 (6)
C12—C13—H13	120.5789	F1—P1—F4	90.20 (7)
C12—C13—C14	118.8 (2)	F1—P1—F5	89.22 (7)
H13—C13—C14	120.5792	F1—P1—F6	89.68 (6)
C13—C14—H14	120.1094	F2—P1—F3	90.94 (7)
C13—C14—C15	119.8 (3)	F2—P1—F4	89.86 (7)
H14—C14—C15	120.1093	F2—P1—F5	89.98 (7)
N3—C15—C14	121.7 (2)	F2—P1—F6	90.26 (7)
N3—C15—H15	119.135	F3—P1—F4	90.07 (6)
C14—C15—H15	119.1348	F3—P1—F5	179.04 (6)
C16—N4—C20	117.92 (15)	F3—P1—F6	89.99 (6)
N4—C16—H16	119.0158	F4—P1—F5	90.20 (7)
N4—C16—C17	121.97 (15)	F4—P1—F6	179.87 (8)
H16—C16—C17	119.0145	F5—P1—F6	89.74 (6)
C16—C17—H17	120.2158	F7—P2—F8	178.91 (9)
C16—C17—C18	119.57 (17)	F7—P2—F9	90.37 (9)
H17—C17—C18	120.216	F7—P2—F10	92.31 (9)
C17—C18—H18	120.5949	F7—P2—F11	90.91 (9)
C17—C18—C19	118.81 (17)	F7—P2—F12	89.27 (8)
H18—C18—C19	120.5944	F8—P2—F9	89.27 (8)
C18—C19—H19	120.4734	F8—P2—F10	88.71 (7)
C18—C19—C20	119.05 (16)	F8—P2—F11	89.45 (7)
H19—C19—C20	120.4739	F8—P2—F12	89.71 (7)
N4—C20—C19	122.66 (16)	F9—P2—F10	89.58 (8)
N4—C20—H20	118.6692	F9—P2—F11	178.69 (9)
C19—C20—H20	118.6688	F9—P2—F12	90.16 (7)
Ru1—O5—N5	178.12 (12)	F10—P2—F11	90.64 (8)
Ru1—O5—O5'	178.12 (12)	F10—P2—F12	178.40 (8)
Ru1—N5'—N5	178.12 (12)	F11—P2—F12	89.58 (8)
Ru1—N5'—O5'	178.12 (12)	F13—P3—F14	178.91 (6)
Cl2—Ru2—N6	89.24 (4)	F13—P3—F15	89.66 (6)
Cl2—Ru2—N7	87.87 (4)	F13—P3—F16	89.28 (6)
Cl2—Ru2—N8	90.80 (4)	F13—P3—F17	89.94 (6)
Cl2—Ru2—N9	88.00 (4)	F13—P3—F18	90.27 (6)
Cl2—Ru2—O10	175.73 (4)	F14—P3—F15	90.38 (6)
Cl2—Ru2—N10'	175.73 (4)	F14—P3—F16	89.63 (6)
N6—Ru2—N7	90.38 (5)	F14—P3—F17	90.01 (6)
N6—Ru2—N8	177.93 (6)	F14—P3—F18	90.82 (6)
N6—Ru2—N9	91.10 (5)	F15—P3—F16	89.39 (6)
N6—Ru2—O10	89.88 (5)	F15—P3—F17	179.02 (6)
N6—Ru2—N10'	89.88 (5)	F15—P3—F18	90.22 (6)
N7—Ru2—N8	87.55 (5)	F16—P3—F17	89.71 (6)
N7—Ru2—N9	175.59 (6)	F16—P3—F18	179.40 (6)
N7—Ru2—O10	96.31 (5)	F17—P3—F18	90.68 (6)
N7—Ru2—N10'	96.31 (5)	F19—P4—F20	179.83 (6)
N8—Ru2—N9	90.97 (5)	F19—P4—F21	89.88 (6)
N8—Ru2—O10	90.24 (5)	F19—P4—F22	90.02 (6)
N8—Ru2—N10'	90.24 (5)	F19—P4—F23	89.68 (6)
N9—Ru2—O10	87.85 (5)	F19—P4—F24	89.71 (6)
N9—Ru2—N10'	87.85 (5)	F20—P4—F21	90.04 (6)
C21—N6—C25	118.02 (14)	F20—P4—F22	90.13 (6)
N6—C21—H21	118.8721	F20—P4—F23	90.40 (6)
N6—C21—C22	122.26 (17)	F20—P4—F24	90.14 (6)
H21—C21—C22	118.8722	F21—P4—F22	90.17 (6)
C21—C22—H22	120.4155	F21—P4—F23	179.54 (6)
C21—C22—C23	119.17 (16)	F21—P4—F24	90.11 (6)
H22—C22—C23	120.415	F22—P4—F23	89.70 (6)
C22—C23—H23	120.4624	F22—P4—F24	179.61 (6)
C22—C23—C24	119.07 (16)	F23—P4—F24	90.02 (6)
H23—C23—C24	120.4627	H1a—O3—H1b	105 (3)
C23—C24—H24	120.553

C1—N1—N3—C11	91.99 (18)	C21—N6—N8—C31	87.58 (17)
C1—N1—N3—C15	−90.07 (19)	C21—N6—N8—C35	−87.89 (17)
C5—N1—N3—C11	−91.23 (18)	C25—N6—N8—C31	−88.86 (17)
C5—N1—N3—C15	86.71 (18)	C25—N6—N8—C35	95.67 (17)
C6—N2—N4—C16	99.26 (17)	C26—N7—N9—C36	82.20 (16)
C6—N2—N4—C20	−80.77 (17)	C26—N7—N9—C40	−92.89 (16)
C10—N2—N4—C16	−78.55 (17)	C30—N7—N9—C36	−100.52 (16)
C10—N2—N4—C20	101.42 (17)	C30—N7—N9—C40	84.39 (17)

Selected geometric parameters (Å, º) for (SII) top

Ru1—Cl1	2.3045 (8)	C22—C23	1.376 (5)
Ru1—N1	2.099 (2)	C23—H23	1
Ru1—N2	2.086 (2)	C23—C24	1.367 (5)
Ru1—N3	2.111 (3)	C24—H24	1
Ru1—N4	2.108 (2)	C24—C25	1.375 (5)
Ru1—N5'	1.816 (7)	C25—H25	1
Ru1—N5	1.921 (13)	N7—C26	1.346 (4)
Ru1—O5	2.144 (14)	N7—C30	1.342 (4)
N1—C1	1.351 (4)	C26—H26	1
N1—C5	1.359 (4)	C26—C27	1.376 (5)
C1—H1	1	C27—H27	1
C1—C2	1.376 (5)	C27—C28	1.388 (5)
C2—H2	1	C28—H28	1
C2—C3	1.374 (5)	C28—C29	1.379 (4)
C3—H3	1	C29—H29	1
C3—C4	1.374 (4)	C29—C30	1.374 (5)
C4—H4	1	C30—H30	1
C4—C5	1.381 (5)	N8—C31	1.350 (4)
C5—H5	1	N8—C35	1.343 (4)
N2—C6	1.355 (4)	C31—H31	1
N2—C10	1.349 (4)	C31—C32	1.380 (4)
C6—H6	1	C32—H32	1
C6—C7	1.373 (4)	C32—C33	1.378 (5)
C7—H7	1	C33—H33	1
C7—C8	1.378 (5)	C33—C34	1.379 (5)
C8—H8	1	C34—H34	1
C8—C9	1.372 (5)	C34—C35	1.363 (4)
C9—H9	1	C35—H35	1
C9—C10	1.386 (5)	N9—C36	1.341 (4)
C10—H10	1	N9—C40	1.350 (4)
N3—C11	1.352 (5)	C36—H36	1
N3—C15	1.342 (5)	C36—C37	1.374 (5)
C11—H11	1	C37—H37	1
C11—C12	1.371 (6)	C37—C38	1.376 (5)
C12—H12	1	C38—H38	1
C12—C13	1.359 (9)	C38—C39	1.369 (5)
C13—H13	1	C39—H39	1
C13—C14	1.364 (10)	C39—C40	1.374 (5)
C14—H14	1	C40—H40	1
C14—C15	1.382 (6)	N10'—O10'	1.236 (12)
C15—H15	1	N10'—N10	0.664 (13)
N4—C16	1.352 (4)	N10'—O10	0.603 (12)
N4—C20	1.344 (4)	O10'—N10	1.082 (9)
C16—H16	1	O10'—O10	1.010 (10)
C16—C17	1.376 (4)	N10—O10	0.928 (9)
C17—H17	1	P1—F1	1.604 (2)
C17—C18	1.371 (5)	P1—F2	1.590 (2)
C18—H18	1	P1—F3	1.6084 (19)
C18—C19	1.388 (5)	P1—F4	1.594 (2)
C19—H19	1	P1—F5	1.606 (2)
C19—C20	1.367 (5)	P1—F6	1.5933 (19)
C20—H20	1	P2—F7	1.574 (3)
N5'—O5'	1.102 (9)	P2—F8	1.597 (2)
N5'—N5	0.744 (17)	P2—F9	1.592 (2)
N5'—O5	0.418 (16)	P2—F10	1.584 (2)
O5'—N5	1.375 (12)	P2—F11	1.597 (2)
O5'—O5	0.838 (17)	P2—F12	1.589 (2)
N5—O5	1.08 (2)	P3—F13	1.6113 (19)
Ru2—Cl2	2.2967 (8)	P3—F14	1.6061 (19)
Ru2—N6	2.117 (3)	P3—F15	1.604 (2)
Ru2—N7	2.103 (3)	P3—F16	1.6190 (18)
Ru2—N8	2.102 (2)	P3—F17	1.5956 (19)
Ru2—N9	2.110 (2)	P3—F18	1.5921 (19)
Ru2—N10'	1.729 (9)	P4—F19	1.5990 (19)
Ru2—N10	1.982 (6)	P4—F20	1.598 (2)
Ru2—O10	2.153 (6)	P4—F21	1.6126 (18)
N6—C21	1.342 (4)	P4—F22	1.605 (2)
N6—C25	1.346 (4)	P4—F23	1.6060 (19)
C21—H21	1	P4—F24	1.604 (2)
C21—C22	1.384 (5)	O3—H3a	0.75 (2)
C22—H22	1	O3—H3b	0.75 (3)

Cl1—Ru1—N1	88.69 (7)	C22—C23—H23	120.2236
Cl1—Ru1—N2	87.88 (7)	C22—C23—C24	119.6 (3)
Cl1—Ru1—N3	86.65 (8)	H23—C23—C24	120.2245
Cl1—Ru1—N4	89.98 (7)	C23—C24—H24	120.6611
Cl1—Ru1—N5'	178.1 (3)	C23—C24—C25	118.7 (3)
Cl1—Ru1—N5	158.4 (4)	H24—C24—C25	120.6609
Cl1—Ru1—O5	171.1 (5)	N6—C25—C24	123.2 (3)
N1—Ru1—N2	88.81 (9)	N6—C25—H25	118.3932
N1—Ru1—N3	175.32 (10)	C24—C25—H25	118.3928
N1—Ru1—N4	90.05 (10)	C26—N7—C30	118.2 (3)
N1—Ru1—N5'	90.1 (3)	N7—C26—H26	118.9178
N1—Ru1—N5	112.9 (4)	N7—C26—C27	122.2 (3)
N1—Ru1—O5	82.6 (5)	H26—C26—C27	118.9183
N2—Ru1—N3	91.50 (11)	C26—C27—H27	120.2019
N2—Ru1—N4	177.60 (10)	C26—C27—C28	119.6 (3)
N2—Ru1—N5'	90.6 (2)	H27—C27—C28	120.2015
N2—Ru1—N5	90.6 (3)	C27—C28—H28	121.077
N2—Ru1—O5	89.8 (4)	C27—C28—C29	117.8 (3)
N3—Ru1—N4	89.46 (11)	H28—C28—C29	121.0773
N3—Ru1—N5'	94.5 (3)	C28—C29—H29	120.0724
N3—Ru1—N5	71.8 (4)	C28—C29—C30	119.9 (3)
N3—Ru1—O5	102.0 (5)	H29—C29—C30	120.0733
N4—Ru1—N5'	91.5 (2)	N7—C30—C29	122.3 (3)
N4—Ru1—N5	91.7 (3)	N7—C30—H30	118.8297
N4—Ru1—O5	92.2 (4)	C29—C30—H30	118.8294
C1—N1—C5	118.3 (3)	C31—N8—C35	118.2 (3)
N1—C1—H1	119.1668	N8—C31—H31	119.3762
N1—C1—C2	121.7 (3)	N8—C31—C32	121.2 (3)
H1—C1—C2	119.1672	H31—C31—C32	119.3755
C1—C2—H2	120.2809	C31—C32—H32	120.0126
C1—C2—C3	119.4 (3)	C31—C32—C33	120.0 (3)
H2—C2—C3	120.2813	H32—C32—C33	120.0136
C2—C3—H3	120.0827	C32—C33—H33	120.8132
C2—C3—C4	119.8 (3)	C32—C33—C34	118.4 (3)
H3—C3—C4	120.0819	H33—C33—C34	120.812
C3—C4—H4	120.6965	C33—C34—H34	120.3775
C3—C4—C5	118.6 (3)	C33—C34—C35	119.2 (3)
H4—C4—C5	120.6972	H34—C34—C35	120.3766
N1—C5—C4	122.1 (3)	N8—C35—C34	123.0 (3)
N1—C5—H5	118.9625	N8—C35—H35	118.5121
C4—C5—H5	118.9632	C34—C35—H35	118.5117
C6—N2—C10	117.0 (3)	C36—N9—C40	118.0 (3)
N2—C6—H6	118.6644	N9—C36—H36	118.7499
N2—C6—C7	122.7 (3)	N9—C36—C37	122.5 (3)
H6—C6—C7	118.6646	H36—C36—C37	118.7511
C6—C7—H7	120.2677	C36—C37—H37	120.4146
C6—C7—C8	119.5 (3)	C36—C37—C38	119.2 (3)
H7—C7—C8	120.2683	H37—C37—C38	120.4159
C7—C8—H8	120.5019	C37—C38—H38	120.632
C7—C8—C9	119.0 (3)	C37—C38—C39	118.7 (3)
H8—C8—C9	120.5012	H38—C38—C39	120.632
C8—C9—H9	120.5568	C38—C39—H39	120.1133
C8—C9—C10	118.9 (3)	C38—C39—C40	119.8 (3)
H9—C9—C10	120.5561	H39—C39—C40	120.1129
N2—C10—C9	123.0 (3)	N9—C40—C39	121.8 (3)
N2—C10—H10	118.5221	N9—C40—H40	119.0848
C9—C10—H10	118.5212	C39—C40—H40	119.0862
C11—N3—C15	119.0 (3)	Ru2—N10'—O10'	162.8 (9)
N3—C11—H11	119.9888	Ru2—N10'—N10	102.5 (12)
N3—C11—C12	120.0 (4)	Ru2—N10'—O10	128.0 (13)
H11—C11—C12	119.9884	O10'—N10'—N10	60.9 (9)
C11—C12—H12	119.0362	O10'—N10'—O10	54.2 (10)
C11—C12—C13	121.9 (5)	N10—N10'—O10	94.0 (15)
H12—C12—C13	119.0361	N10—O10'—O10	52.5 (6)
C12—C13—H13	121.2604	N10'—N10—O10'	86.6 (11)
C12—C13—C14	117.5 (5)	O10'—N10—O10	59.7 (7)
H13—C13—C14	121.2616	Ru2—O10—O10'	132.6 (5)
C13—C14—H14	119.8242	Ru2—O10—N10	66.9 (5)
C13—C14—C15	120.4 (5)	N10'—O10—O10'	96.8 (12)
H14—C14—C15	119.8236	N10'—O10—N10	45.6 (11)
N3—C15—C14	121.2 (4)	O10'—O10—N10	67.8 (6)
N3—C15—H15	119.3979	F1—P1—F2	179.65 (12)
C14—C15—H15	119.3977	F1—P1—F3	89.63 (10)
C16—N4—C20	117.4 (3)	F1—P1—F4	89.80 (11)
N4—C16—H16	118.9001	F1—P1—F5	89.37 (11)
N4—C16—C17	122.2 (3)	F1—P1—F6	89.90 (10)
H16—C16—C17	118.8992	F2—P1—F3	90.72 (11)
C16—C17—H17	120.2395	F2—P1—F4	90.13 (11)
C16—C17—C18	119.5 (3)	F2—P1—F5	90.28 (11)
H17—C17—C18	120.2387	F2—P1—F6	90.17 (11)
C17—C18—H18	120.5218	F3—P1—F4	89.78 (10)
C17—C18—C19	119.0 (3)	F3—P1—F5	178.94 (11)
H18—C18—C19	120.5215	F3—P1—F6	90.05 (10)
C18—C19—H19	120.766	F4—P1—F5	90.56 (11)
C18—C19—C20	118.5 (3)	F4—P1—F6	179.66 (12)
H19—C19—C20	120.7645	F5—P1—F6	89.61 (10)
N4—C20—C19	123.5 (3)	F7—P2—F8	179.45 (12)
N4—C20—H20	118.2547	F7—P2—F9	91.27 (13)
C19—C20—H20	118.2538	F7—P2—F10	91.34 (13)
Ru1—N5'—O5'	177.6 (6)	F7—P2—F11	90.34 (13)
Ru1—N5'—N5	86.6 (10)	F7—P2—F12	89.75 (13)
Ru1—N5'—O5	138 (3)	F8—P2—F9	89.03 (12)
O5'—N5'—N5	94.3 (13)	F8—P2—F10	89.13 (11)
N5—N5'—O5	135 (3)	F8—P2—F11	89.35 (11)
N5—O5'—O5	51.9 (13)	F8—P2—F12	89.79 (12)
N5'—N5—O5'	53.1 (9)	F9—P2—F10	89.32 (11)
Ru1—O5—O5'	153.5 (17)	F9—P2—F11	178.34 (14)
Ru1—O5—N5	63.4 (9)	F9—P2—F12	90.51 (11)
N5'—O5—O5'	119 (4)	F10—P2—F11	91.04 (12)
O5'—O5—N5	90.5 (18)	F10—P2—F12	178.91 (14)
Cl2—Ru2—N6	88.19 (7)	F11—P2—F12	89.10 (11)
Cl2—Ru2—N7	87.26 (7)	F13—P3—F14	179.53 (10)
Cl2—Ru2—N8	90.30 (7)	F13—P3—F15	89.60 (10)
Cl2—Ru2—N9	85.45 (7)	F13—P3—F16	89.34 (9)
Cl2—Ru2—N10'	172.6 (3)	F13—P3—F17	90.25 (10)
Cl2—Ru2—N10	160.8 (2)	F13—P3—F18	90.11 (10)
Cl2—Ru2—O10	173.18 (16)	F14—P3—F15	90.27 (10)
N6—Ru2—N7	89.79 (9)	F14—P3—F16	90.21 (10)
N6—Ru2—N8	176.55 (10)	F14—P3—F17	89.87 (10)
N6—Ru2—N9	91.31 (10)	F14—P3—F18	90.34 (10)
N6—Ru2—N10'	84.7 (3)	F15—P3—F16	89.35 (9)
N6—Ru2—N10	93.1 (2)	F15—P3—F17	179.38 (10)
N6—Ru2—O10	94.40 (17)	F15—P3—F18	90.22 (10)
N7—Ru2—N8	87.04 (9)	F16—P3—F17	90.04 (9)
N7—Ru2—N9	172.59 (9)	F16—P3—F18	179.31 (11)
N7—Ru2—N10'	94.7 (4)	F17—P3—F18	90.38 (10)
N7—Ru2—N10	111.9 (2)	F19—P4—F20	179.46 (10)
N7—Ru2—O10	86.45 (17)	F19—P4—F21	89.62 (9)
N8—Ru2—N9	91.66 (10)	F19—P4—F22	89.56 (10)
N8—Ru2—N10'	96.9 (3)	F19—P4—F23	89.74 (9)
N8—Ru2—N10	89.4 (2)	F19—P4—F24	90.09 (10)
N8—Ru2—O10	86.76 (17)	F20—P4—F21	89.87 (9)
N9—Ru2—N10'	92.7 (4)	F20—P4—F22	90.25 (10)
N9—Ru2—N10	75.3 (2)	F20—P4—F23	90.77 (10)
N9—Ru2—O10	100.77 (17)	F20—P4—F24	90.09 (10)
C21—N6—C25	117.2 (3)	F21—P4—F22	90.14 (10)
N6—C21—H21	118.6314	F21—P4—F23	179.33 (11)
N6—C21—C22	122.7 (3)	F21—P4—F24	89.71 (10)
H21—C21—C22	118.6312	F22—P4—F23	90.06 (10)
C21—C22—H22	120.7101	F22—P4—F24	179.63 (11)
C21—C22—C23	118.6 (3)	F23—P4—F24	90.09 (10)
H22—C22—C23	120.7104	H3a—O3—H3b	105 (4)

C1—N1—N3—C11	88.7 (3)	C21—N6—N8—C31	87.1 (3)
C1—N1—N3—C15	−94.4 (3)	C21—N6—N8—C35	−85.9 (3)
C5—N1—N3—C11	−90.4 (3)	C25—N6—N8—C31	−90.4 (3)
C5—N1—N3—C15	86.5 (3)	C25—N6—N8—C35	96.5 (3)
C6—N2—N4—C16	98.9 (3)	C26—N7—N9—C36	81.0 (3)
C6—N2—N4—C20	−81.3 (3)	C26—N7—N9—C40	−94.1 (3)
C10—N2—N4—C16	−78.1 (3)	C30—N7—N9—C36	−102.1 (3)
C10—N2—N4—C20	101.7 (3)	C30—N7—N9—C40	82.8 (3)

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