trans-Chlorido­tetra­kis­(4-methyl­pyridine-κN)(nitrosyl-κN)ruthenium(II) bis­(hexa­fluorido­phosphate) acetone 0.75-solvate

The title compound, [RuCl(NO)(C₆H₇N)₄](PF₆)₂·0.75(CH₃)₂CO, comprises four ligands of 4-picoline in equatorial position around the central atom. Overall, the complex features an octa­hedral coordination environment around the central Ru^II atom, with the chlorido ligand trans to the nitrosyl. The bond length of the nitrosyl N=O ligand is 1.140 (5) Å, while the angle Ru—N=O is 179.0 (4)°. The asymmetric unit contains four PF₆⁻ counter-anions, two with occupancy of 0.25 and one with occupancy of 0.5. One PF₆⁻ anion is disordered over two sets of sites and one other is disordered with an acetone mol­ecule that occupies the same site.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.053
• wR factor = 0.149
• Data-to-parameter ratio = 10.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms ..     Please Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          9 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          5 Check
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.86A   From F8              2.01 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.92A   From F18             1.78 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.98A   From F13             1.60 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H25A             -0.34 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          7 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         31 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       9.43 Why ?
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.002 Degree
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          1 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          3 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          3 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          2 Report
PLAT244_ALERT_4_G Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check
PLAT300_ALERT_4_G Atom Site Occupancy of P3         Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F13        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F14        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F15        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F16        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F17        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F18        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of P4         Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F19        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F20        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F21        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F22        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F23        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F24        Constrained at       0.25 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O2         Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C25        Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C26        Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C27        Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25A       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25B       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H25C       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H27A       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H27B       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H27C       Constrained at       0.75 Check
PLAT300_ALERT_4_G Atom Site Occupancy of P2         Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F7         Constrained at       0.27 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F7'        Constrained at       0.23 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F8         Constrained at       0.27 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F8'        Constrained at       0.23 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F9         Constrained at       0.27 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F9'        Constrained at       0.23 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F10        Constrained at       0.27 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F10'       Constrained at       0.23 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F11        Constrained at       0.27 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F11'       Constrained at       0.23 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F12        Constrained at       0.27 Check
PLAT300_ALERT_4_G Atom Site Occupancy of F12'       Constrained at       0.23 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  5  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  6  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  7  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  8  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  9  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 10  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 11  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 12  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 13  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 14  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 15  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 16  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 17  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 18  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  3          1.75 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  4          1.75 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  5          7.50 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  6          0.50 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  7          0.27 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  8          0.23 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  9          0.27 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 10          0.23 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 11          0.27 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 12          0.23 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 13          0.27 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 14          0.23 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 15          0.27 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 16          0.23 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 17          0.27 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 18          0.23 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  F21      ..C1               2.51 Ang.
PLAT432_ALERT_2_G Short Inter X...Y Contact  F21      ..C2               2.94 Ang.
PLAT432_ALERT_2_G Short Inter X...Y Contact  F24      ..C2               2.95 Ang.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.21 Ratio
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #          7 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         13 Note
              F
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        441 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          4 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  89 ALERT level G = General information/check it is not something unexpected

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

---

Computing details

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: WinGX publication routines (Farrugia, 2012).

trans-Chloridotetrakis(4-methylpyridine-κN)(nitrosyl-κN)ruthenium(II) bis(hexafluoridophosphate) acetone 0.75-solvate

Crystal data

[RuCl(NO)(C6H7N)4](PF6)2·0.75C3H6O	Z = 2
Mr = 872.53	F(000) = 876.0
Triclinic, P1	Dx = 1.584 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.9904 (7) Å	Cell parameters from 9786 reflections
b = 12.0159 (8) Å	θ = 2.4–30.8°
c = 13.4432 (9) Å	µ = 0.68 mm^−1
α = 107.065 (2)°	T = 100 K
β = 98.270 (2)°	Plate, orange
γ = 90.388 (2)°	0.20 × 0.16 × 0.02 mm
V = 1829.8 (2) Å^3

Data collection

Bruker Kappa APEXII Quazar diffractometer	6707 independent reflections
Radiation source: microfocus sealed tube	6081 reflections with I > 2σ(I)
Multilayer optics monochromator	Rint = 0.039
phi and ω scans	θmax = 25.4°, θmin = 2.7°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −14→14
Tmin = 0.708, Tmax = 0.747	k = −14→14
56033 measured reflections	l = −16→16

Refinement

Refinement on F^2	441 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.053	H-atom parameters constrained
wR(F^2) = 0.149	w = 1/[σ^2(Fo^2) + (0.0779P)^2 + 9.4314P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.017
6707 reflections	Δρmax = 1.97 e Å^−3
635 parameters	Δρmin = −1.45 e Å^−3

Special details

Refinement. All H atoms were fixed geometrically and treated as riding with C—H = 0.95 Å (aromatic), 0.98 Å (methyl) and U_iso(H) =1.2U_eq (aromatic) or U_iso(H) =1.5U_eq (methyl).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.6304 (4)	0.8881 (4)	0.2326 (4)	0.0309 (11)
H1	0.68539	0.869211	0.186822	0.037*
C2	0.5718 (4)	0.9868 (4)	0.2372 (4)	0.0305 (11)
H2	0.58711	1.035077	0.195609	0.037*
C3	0.4900 (4)	1.0160 (4)	0.3028 (4)	0.0228 (9)
C4	0.4713 (4)	0.9410 (4)	0.3609 (3)	0.0201 (9)
H4	0.41542	0.956975	0.405965	0.024*
C5	0.5332 (4)	0.8437 (4)	0.3534 (3)	0.0197 (9)
H5	0.519163	0.793754	0.393985	0.024*
C6	0.4249 (4)	1.1235 (4)	0.3076 (5)	0.0325 (11)
H6A	0.47542	1.186481	0.304613	0.049*
H6B	0.393169	1.14739	0.373452	0.049*
H6C	0.363563	1.106626	0.247743	0.049*
C7	0.4743 (4)	0.5714 (4)	0.2188 (3)	0.0206 (9)
H7	0.474273	0.614333	0.169697	0.025*
C8	0.3770 (4)	0.5116 (4)	0.2197 (4)	0.0222 (9)
H8	0.31122	0.513874	0.171832	0.027*
C9	0.3740 (4)	0.4475 (4)	0.2903 (4)	0.0211 (9)
C10	0.4744 (4)	0.4457 (4)	0.3566 (4)	0.0224 (9)
H10	0.476949	0.401414	0.404821	0.027*
C11	0.5696 (4)	0.5074 (4)	0.3527 (3)	0.0195 (9)
H11	0.63686	0.504821	0.398712	0.023*
C12	0.2682 (4)	0.3837 (5)	0.2947 (4)	0.0330 (11)
H12A	0.205913	0.43656	0.299461	0.05*
H12B	0.278812	0.355418	0.356539	0.05*
H12C	0.250384	0.317457	0.2308	0.05*
C13	0.7807 (4)	0.4245 (4)	0.2301 (4)	0.0238 (10)
H13	0.711679	0.413394	0.182935	0.029*
C14	0.8425 (4)	0.3295 (4)	0.2337 (4)	0.0256 (10)
H14	0.814992	0.254036	0.190147	0.031*
C15	0.9449 (4)	0.3427 (4)	0.3005 (4)	0.0206 (9)
C16	0.9802 (4)	0.4553 (4)	0.3614 (3)	0.0212 (9)
H16	1.050219	0.468697	0.407369	0.025*
C17	0.9153 (4)	0.5477 (4)	0.3561 (3)	0.0201 (9)
H17	0.941325	0.623879	0.398905	0.024*
C18	1.0115 (4)	0.2393 (4)	0.3056 (4)	0.0312 (11)
H18A	0.95983	0.17214	0.295993	0.047*
H18B	1.059468	0.256666	0.374287	0.047*
H18C	1.058811	0.221271	0.249774	0.047*
C19	0.9380 (4)	0.7351 (4)	0.2357 (4)	0.0267 (10)
H19	0.927469	0.657448	0.190019	0.032*
C20	1.0349 (4)	0.7994 (5)	0.2391 (4)	0.0303 (11)
H20	1.09018	0.765519	0.196932	0.036*
C21	1.0520 (4)	0.9135 (4)	0.3042 (4)	0.0277 (10)
C22	0.9687 (4)	0.9581 (4)	0.3645 (4)	0.0274 (10)
H22	0.976902	1.036021	0.409572	0.033*
C23	0.8739 (4)	0.8894 (4)	0.3589 (4)	0.0247 (10)
H23	0.818241	0.921006	0.401461	0.03*
C24	1.1574 (4)	0.9848 (5)	0.3070 (5)	0.0374 (13)
H24A	1.2224	0.935649	0.304872	0.056*
H24B	1.169387	1.050279	0.371881	0.056*
H24C	1.148621	1.014655	0.246002	0.056*
N1	0.6939 (3)	0.6304 (3)	0.1466 (3)	0.0218 (8)
N2	0.6131 (3)	0.8170 (3)	0.2904 (3)	0.0221 (8)
N3	0.5707 (3)	0.5715 (3)	0.2856 (3)	0.0172 (7)
N4	0.8151 (3)	0.5331 (3)	0.2917 (3)	0.0175 (7)
N5	0.8578 (3)	0.7784 (3)	0.2947 (3)	0.0223 (8)
O1	0.6796 (3)	0.6032 (3)	0.0569 (3)	0.0347 (8)
F1	0.1192 (3)	0.7558 (3)	0.4962 (3)	0.0464 (8)
F2	0.2736 (3)	0.7858 (3)	0.6215 (3)	0.0485 (9)
F3	0.3860 (3)	0.7323 (4)	0.4967 (3)	0.0552 (10)
F4	0.2325 (3)	0.7029 (4)	0.3722 (3)	0.0610 (12)
F5	0.2396 (3)	0.6116 (3)	0.4982 (3)	0.0464 (8)
F6	0.2656 (3)	0.8772 (3)	0.4964 (3)	0.0581 (10)
F7	0.6950 (9)	0.9466 (11)	−0.0035 (9)	0.0340 (9)	0.27
F8	0.8214 (10)	0.9891 (10)	0.1350 (9)	0.0348 (9)	0.27
F9	0.9526 (10)	0.9017 (11)	0.0352 (9)	0.0334 (9)	0.27
F10	0.8320 (10)	0.8690 (10)	−0.1035 (9)	0.0338 (9)	0.27
F11	0.7843 (12)	0.8057 (13)	0.0314 (9)	0.0316 (10)	0.27
F12	0.8570 (10)	1.0561 (10)	0.0154 (10)	0.0338 (9)	0.27
F7'	0.7009 (11)	0.8999 (13)	−0.0515 (11)	0.0340 (9)	0.23
F8'	0.8494 (11)	1.0266 (12)	−0.0347 (11)	0.0334 (10)	0.23
F9'	0.9531 (12)	0.9422 (13)	0.0748 (11)	0.0335 (10)	0.23
F10'	0.7997 (14)	0.8134 (15)	0.0592 (10)	0.0303 (11)	0.23
F11'	0.7765 (12)	1.0179 (12)	0.1058 (10)	0.0341 (9)	0.23
F12'	0.8823 (12)	0.8345 (12)	−0.0761 (10)	0.0332 (10)	0.23
P1	0.25256 (11)	0.74423 (12)	0.49665 (11)	0.0304 (3)
P2	0.8262 (2)	0.9222 (2)	0.0147 (2)	0.0315 (5)	0.5
P3	0.0096 (7)	0.4947 (8)	1.0065 (7)	0.0235 (11)	0.25
F13	−0.0554 (15)	0.5012 (18)	0.8912 (15)	0.055 (3)	0.25
F14	0.0159 (14)	0.6360 (14)	1.0186 (13)	0.043 (3)	0.25
F15	0.0819 (13)	0.5449 (11)	1.1104 (12)	0.037 (3)	0.25
F16	0.0327 (13)	0.3706 (15)	0.9944 (14)	0.044 (3)	0.25
F17	−0.1002 (13)	0.4859 (13)	1.0649 (11)	0.035 (3)	0.25
F18	0.1247 (11)	0.4940 (14)	0.9658 (13)	0.044 (3)	0.25
O2	0.4360 (6)	0.6354 (5)	−0.0073 (5)	0.0506 (13)	0.75
C25	0.3205 (8)	0.7753 (7)	0.0657 (7)	0.0543 (17)	0.75
H25A	0.246098	0.753724	0.022434	0.081*	0.75
H25B	0.330631	0.860441	0.092797	0.081*	0.75
H25C	0.326049	0.74244	0.124747	0.081*	0.75
C26	0.4079 (9)	0.7297 (10)	0.0018 (8)	0.0626 (17)	0.75
C27	0.4482 (11)	0.8030 (10)	−0.0534 (10)	0.072 (2)	0.75
H27A	0.516295	0.848073	−0.011498	0.107*	0.75
H27B	0.389859	0.856427	−0.065322	0.107*	0.75
H27C	0.46595	0.754874	−0.121279	0.107*	0.75
P4	0.3853 (8)	0.7754 (8)	0.0142 (8)	0.0695 (16)	0.25
F19	0.2485 (12)	0.7786 (15)	−0.0055 (14)	0.073 (3)	0.25
F20	0.3720 (17)	0.7832 (16)	0.1335 (11)	0.078 (3)	0.25
F21	0.5042 (14)	0.7665 (17)	0.0707 (15)	0.081 (3)	0.25
F22	0.3936 (17)	0.7839 (17)	−0.0996 (13)	0.075 (3)	0.25
F23	0.3516 (18)	0.6382 (13)	−0.0083 (15)	0.073 (3)	0.25
F24	0.3869 (17)	0.9163 (12)	0.0572 (15)	0.079 (3)	0.25
Ru1	0.71356 (3)	0.67328 (3)	0.28492 (3)	0.01662 (13)
Cl1	0.73954 (9)	0.73137 (9)	0.46724 (8)	0.0205 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.029 (3)	0.031 (3)	0.046 (3)	0.011 (2)	0.022 (2)	0.025 (2)
C2	0.029 (3)	0.028 (3)	0.047 (3)	0.008 (2)	0.018 (2)	0.025 (2)
C3	0.018 (2)	0.019 (2)	0.032 (2)	0.0013 (17)	0.0030 (18)	0.0085 (19)
C4	0.016 (2)	0.024 (2)	0.019 (2)	0.0009 (17)	0.0035 (16)	0.0033 (17)
C5	0.017 (2)	0.022 (2)	0.021 (2)	−0.0001 (17)	0.0038 (17)	0.0080 (17)
C6	0.027 (3)	0.023 (2)	0.050 (3)	0.009 (2)	0.008 (2)	0.014 (2)
C7	0.021 (2)	0.023 (2)	0.022 (2)	0.0048 (17)	0.0031 (17)	0.0119 (18)
C8	0.021 (2)	0.023 (2)	0.023 (2)	0.0028 (18)	0.0007 (18)	0.0078 (18)
C9	0.024 (2)	0.014 (2)	0.024 (2)	−0.0010 (17)	0.0038 (18)	0.0034 (17)
C10	0.032 (2)	0.015 (2)	0.020 (2)	−0.0028 (18)	0.0015 (18)	0.0067 (17)
C11	0.025 (2)	0.015 (2)	0.018 (2)	0.0014 (17)	−0.0010 (17)	0.0053 (16)
C12	0.028 (3)	0.031 (3)	0.043 (3)	−0.008 (2)	0.003 (2)	0.015 (2)
C13	0.016 (2)	0.021 (2)	0.029 (2)	−0.0004 (17)	−0.0018 (18)	0.0022 (19)
C14	0.021 (2)	0.015 (2)	0.037 (3)	−0.0017 (17)	0.0027 (19)	0.0030 (19)
C15	0.017 (2)	0.024 (2)	0.026 (2)	0.0038 (17)	0.0099 (17)	0.0128 (18)
C16	0.014 (2)	0.030 (2)	0.021 (2)	0.0014 (18)	0.0020 (16)	0.0093 (19)
C17	0.017 (2)	0.021 (2)	0.021 (2)	−0.0024 (17)	0.0028 (17)	0.0042 (17)
C18	0.029 (3)	0.028 (3)	0.044 (3)	0.009 (2)	0.009 (2)	0.019 (2)
C19	0.025 (2)	0.024 (2)	0.034 (3)	0.0040 (19)	0.012 (2)	0.010 (2)
C20	0.023 (2)	0.036 (3)	0.041 (3)	0.008 (2)	0.013 (2)	0.021 (2)
C21	0.024 (2)	0.027 (2)	0.041 (3)	0.0039 (19)	0.005 (2)	0.024 (2)
C22	0.028 (2)	0.022 (2)	0.039 (3)	0.0017 (19)	0.005 (2)	0.019 (2)
C23	0.027 (2)	0.019 (2)	0.033 (3)	0.0049 (18)	0.010 (2)	0.0129 (19)
C24	0.024 (3)	0.036 (3)	0.060 (4)	−0.001 (2)	0.006 (2)	0.027 (3)
N1	0.0195 (19)	0.025 (2)	0.026 (2)	0.0052 (15)	0.0081 (15)	0.0129 (16)
N2	0.0233 (19)	0.0204 (19)	0.028 (2)	0.0043 (15)	0.0112 (16)	0.0126 (16)
N3	0.0185 (18)	0.0170 (17)	0.0171 (17)	0.0026 (14)	0.0031 (14)	0.0062 (14)
N4	0.0172 (17)	0.0154 (17)	0.0184 (18)	0.0016 (14)	0.0013 (14)	0.0031 (14)
N5	0.0224 (19)	0.0203 (19)	0.029 (2)	0.0023 (15)	0.0092 (16)	0.0120 (16)
O1	0.041 (2)	0.044 (2)	0.0202 (19)	0.0019 (17)	0.0056 (15)	0.0116 (16)
F1	0.0316 (17)	0.053 (2)	0.054 (2)	0.0105 (15)	0.0143 (15)	0.0123 (17)
F2	0.060 (2)	0.051 (2)	0.0327 (18)	−0.0212 (17)	0.0054 (16)	0.0112 (15)
F3	0.0299 (18)	0.082 (3)	0.073 (3)	0.0146 (17)	0.0175 (17)	0.048 (2)
F4	0.068 (3)	0.089 (3)	0.0325 (18)	0.048 (2)	0.0165 (17)	0.0241 (19)
F5	0.049 (2)	0.0329 (17)	0.055 (2)	0.0018 (15)	−0.0028 (16)	0.0152 (15)
F6	0.071 (3)	0.045 (2)	0.080 (3)	0.0111 (18)	0.037 (2)	0.039 (2)
F7	0.0338 (17)	0.0376 (18)	0.0283 (17)	−0.0025 (15)	0.0035 (16)	0.0068 (15)
F8	0.0351 (17)	0.0380 (18)	0.0277 (18)	−0.0029 (16)	0.0015 (16)	0.0059 (16)
F9	0.0347 (17)	0.0374 (18)	0.0272 (18)	−0.0027 (16)	0.0038 (16)	0.0090 (16)
F10	0.0348 (16)	0.0385 (17)	0.0269 (16)	−0.0036 (14)	0.0046 (15)	0.0078 (15)
F11	0.0341 (17)	0.0341 (17)	0.0267 (18)	−0.0038 (15)	0.0025 (16)	0.0104 (16)
F12	0.0345 (17)	0.0371 (18)	0.0277 (18)	−0.0026 (15)	0.0032 (16)	0.0073 (16)
F7'	0.0343 (16)	0.0379 (17)	0.0278 (17)	−0.0031 (14)	0.0026 (15)	0.0077 (15)
F8'	0.0345 (17)	0.0377 (18)	0.0270 (18)	−0.0025 (16)	0.0037 (16)	0.0089 (16)
F9'	0.0348 (17)	0.0372 (18)	0.0268 (18)	−0.0027 (16)	0.0023 (16)	0.0081 (16)
F10'	0.0338 (19)	0.0328 (19)	0.025 (2)	−0.0036 (17)	0.0028 (18)	0.0111 (18)
F11'	0.0343 (16)	0.0375 (17)	0.0279 (17)	−0.0030 (15)	0.0034 (15)	0.0066 (15)
F12'	0.0342 (17)	0.0377 (18)	0.0269 (17)	−0.0034 (16)	0.0054 (16)	0.0083 (16)
P1	0.0291 (7)	0.0357 (7)	0.0323 (7)	0.0069 (5)	0.0102 (5)	0.0167 (6)
P2	0.0325 (12)	0.0361 (12)	0.0257 (12)	−0.0032 (9)	0.0039 (10)	0.0092 (10)
P3	0.0237 (14)	0.0231 (13)	0.0212 (13)	0.0048 (9)	0.0046 (10)	0.0021 (9)
F13	0.044 (7)	0.072 (8)	0.045 (5)	0.002 (6)	−0.003 (5)	0.017 (6)
F14	0.048 (6)	0.030 (4)	0.042 (5)	−0.001 (5)	0.007 (5)	−0.006 (4)
F15	0.043 (5)	0.017 (5)	0.033 (4)	0.000 (4)	0.000 (4)	−0.017 (4)
F16	0.037 (6)	0.036 (4)	0.049 (6)	0.011 (5)	0.004 (5)	0.000 (4)
F17	0.034 (3)	0.036 (3)	0.034 (3)	0.0025 (19)	0.008 (2)	0.0086 (19)
F18	0.023 (5)	0.062 (6)	0.047 (5)	0.017 (4)	0.012 (4)	0.014 (5)
O2	0.056 (3)	0.046 (3)	0.054 (3)	0.015 (2)	0.013 (3)	0.019 (2)
C25	0.058 (3)	0.041 (3)	0.050 (3)	0.016 (3)	−0.030 (3)	0.011 (3)
C26	0.066 (3)	0.059 (3)	0.054 (3)	0.018 (3)	−0.015 (3)	0.015 (3)
C27	0.083 (4)	0.056 (4)	0.068 (4)	0.003 (4)	−0.017 (4)	0.019 (3)
P4	0.0704 (18)	0.0676 (18)	0.0678 (17)	0.0055 (10)	0.0040 (10)	0.0192 (10)
F19	0.084 (5)	0.058 (6)	0.064 (6)	0.004 (5)	−0.023 (5)	0.014 (5)
F20	0.093 (5)	0.063 (5)	0.064 (4)	0.014 (5)	−0.019 (4)	0.011 (4)
F21	0.087 (4)	0.067 (4)	0.073 (4)	0.014 (4)	−0.019 (4)	0.009 (4)
F22	0.080 (6)	0.063 (5)	0.070 (5)	0.003 (5)	−0.018 (5)	0.014 (4)
F23	0.082 (5)	0.059 (4)	0.065 (5)	0.010 (4)	−0.012 (5)	0.011 (4)
F24	0.084 (6)	0.057 (4)	0.077 (5)	0.008 (4)	−0.029 (5)	0.009 (4)
Ru1	0.0176 (2)	0.0165 (2)	0.0185 (2)	0.00384 (13)	0.00650 (13)	0.00763 (14)
Cl1	0.0243 (5)	0.0185 (5)	0.0186 (5)	−0.0003 (4)	0.0055 (4)	0.0041 (4)

Geometric parameters (Å, º)

C1—N2	1.344 (6)	C23—N5	1.354 (6)
C1—C2	1.373 (7)	C23—H23	0.95
C1—H1	0.95	C24—H24A	0.98
C2—C3	1.391 (7)	C24—H24B	0.98
C2—H2	0.95	C24—H24C	0.98
C3—C4	1.391 (6)	N1—O1	1.140 (5)
C3—C6	1.504 (6)	N1—Ru1	1.757 (4)
C4—C5	1.375 (6)	N2—Ru1	2.102 (4)
C4—H4	0.95	N3—Ru1	2.101 (4)
C5—N2	1.348 (6)	N4—Ru1	2.101 (4)
C5—H5	0.95	N5—Ru1	2.101 (4)
C6—H6A	0.98	F1—P1	1.605 (3)
C6—H6B	0.98	F2—P1	1.585 (3)
C6—H6C	0.98	F3—P1	1.607 (3)
C7—N3	1.358 (6)	F4—P1	1.580 (4)
C7—C8	1.369 (6)	F5—P1	1.606 (3)
C7—H7	0.95	F6—P1	1.605 (4)
C8—C9	1.391 (6)	F7—P2	1.600 (12)
C8—H8	0.95	F8—P2	1.590 (11)
C9—C10	1.395 (6)	F9—P2	1.535 (12)
C9—C12	1.495 (6)	F10—P2	1.541 (11)
C10—C11	1.372 (6)	F11—P2	1.572 (16)
C10—H10	0.95	F12—P2	1.645 (12)
C11—N3	1.348 (6)	F7'—P2	1.610 (13)
C11—H11	0.95	F8'—P2	1.621 (14)
C12—H12A	0.98	F9'—P2	1.597 (14)
C12—H12B	0.98	F10'—P2	1.635 (17)
C12—H12C	0.98	F11'—P2	1.603 (13)
C13—N4	1.349 (6)	F12'—P2	1.595 (13)
C13—C14	1.374 (7)	P3—F16	1.484 (19)
C13—H13	0.95	P3—F15	1.489 (16)
C14—C15	1.391 (7)	P3—F18	1.555 (17)
C14—H14	0.95	P3—F17	1.644 (18)
C15—C16	1.387 (7)	P3—F13	1.655 (19)
C15—C18	1.495 (6)	P3—F14	1.658 (19)
C16—C17	1.373 (6)	O2—C26	1.161 (12)
C16—H16	0.95	C25—C26	1.459 (16)
C17—N4	1.353 (6)	C25—H25A	0.98
C17—H17	0.95	C25—H25B	0.98
C18—H18A	0.98	C25—H25C	0.98
C18—H18B	0.98	C26—C27	1.428 (17)
C18—H18C	0.98	C27—H27A	0.98
C19—N5	1.345 (6)	C27—H27B	0.98
C19—C20	1.379 (7)	C27—H27C	0.98
C19—H19	0.95	P4—F21	1.535 (13)
C20—C21	1.389 (7)	P4—F22	1.580 (14)
C20—H20	0.95	P4—F20	1.610 (14)
C21—C22	1.388 (7)	P4—F24	1.620 (13)
C21—C24	1.511 (7)	P4—F23	1.624 (14)
C22—C23	1.380 (7)	P4—F19	1.626 (14)
C22—H22	0.95	Ru1—Cl1	2.3163 (11)
N2—C1—C2	122.7 (4)	F2—P1—F6	89.9 (2)
N2—C1—H1	118.7	F1—P1—F6	90.2 (2)
C2—C1—H1	118.7	F4—P1—F5	90.6 (2)
C1—C2—C3	120.0 (4)	F2—P1—F5	89.52 (19)
C1—C2—H2	120	F1—P1—F5	89.8 (2)
C3—C2—H2	120	F6—P1—F5	179.4 (2)
C2—C3—C4	117.0 (4)	F4—P1—F3	89.9 (2)
C2—C3—C6	120.3 (4)	F2—P1—F3	89.7 (2)
C4—C3—C6	122.7 (4)	F1—P1—F3	179.8 (3)
C5—C4—C3	120.3 (4)	F6—P1—F3	89.9 (2)
C5—C4—H4	119.8	F5—P1—F3	90.1 (2)
C3—C4—H4	119.8	F9—P2—F10	87.3 (6)
N2—C5—C4	122.1 (4)	F9—P2—F11	95.7 (7)
N2—C5—H5	119	F10—P2—F11	95.3 (6)
C4—C5—H5	119	F9—P2—F8	93.5 (6)
C3—C6—H6A	109.5	F10—P2—F8	174.5 (7)
C3—C6—H6B	109.5	F11—P2—F8	90.0 (6)
H6A—C6—H6B	109.5	F12'—P2—F9'	82.8 (7)
C3—C6—H6C	109.5	F9—P2—F7	178.3 (7)
H6A—C6—H6C	109.5	F10—P2—F7	94.2 (6)
H6B—C6—H6C	109.5	F11—P2—F7	84.9 (7)
N3—C7—C8	122.4 (4)	F8—P2—F7	85.0 (6)
N3—C7—H7	118.8	F12'—P2—F11'	175.7 (7)
C8—C7—H7	118.8	F9'—P2—F11'	94.7 (7)
C7—C8—C9	120.4 (4)	F12'—P2—F7'	94.5 (7)
C7—C8—H8	119.8	F9'—P2—F7'	177.0 (8)
C9—C8—H8	119.8	F11'—P2—F7'	87.9 (7)
C8—C9—C10	116.7 (4)	F12'—P2—F8'	89.3 (7)
C8—C9—C12	121.4 (4)	F9'—P2—F8'	89.2 (7)
C10—C9—C12	121.9 (4)	F11'—P2—F8'	87.0 (7)
C11—C10—C9	120.6 (4)	F7'—P2—F8'	89.6 (7)
C11—C10—H10	119.7	F12'—P2—F10'	89.1 (8)
C9—C10—H10	119.7	F9'—P2—F10'	92.8 (7)
N3—C11—C10	122.1 (4)	F11'—P2—F10'	94.6 (8)
N3—C11—H11	118.9	F7'—P2—F10'	88.3 (7)
C10—C11—H11	118.9	F8'—P2—F10'	177.3 (7)
C9—C12—H12A	109.5	F9—P2—F12	89.9 (6)
C9—C12—H12B	109.5	F10—P2—F12	94.1 (6)
H12A—C12—H12B	109.5	F11—P2—F12	169.2 (7)
C9—C12—H12C	109.5	F8—P2—F12	80.4 (6)
H12A—C12—H12C	109.5	F7—P2—F12	89.2 (6)
H12B—C12—H12C	109.5	F16—P3—F15	97.2 (10)
N4—C13—C14	121.9 (4)	F16—P3—F18	82.2 (10)
N4—C13—H13	119	F15—P3—F18	82.2 (10)
C14—C13—H13	119	F16—P3—F17	91.7 (10)
C13—C14—C15	120.7 (4)	F15—P3—F17	90.8 (10)
C13—C14—H14	119.7	F18—P3—F17	170.0 (8)
C15—C14—H14	119.7	F16—P3—F13	107.0 (11)
C16—C15—C14	116.6 (4)	F15—P3—F13	153.1 (10)
C16—C15—C18	122.6 (4)	F18—P3—F13	89.5 (10)
C14—C15—C18	120.8 (4)	F17—P3—F13	99.9 (9)
C17—C16—C15	120.8 (4)	F16—P3—F14	166.5 (10)
C17—C16—H16	119.6	F15—P3—F14	77.2 (9)
C15—C16—H16	119.6	F18—P3—F14	84.9 (10)
N4—C17—C16	121.8 (4)	F17—P3—F14	100.5 (9)
N4—C17—H17	119.1	F13—P3—F14	76.6 (10)
C16—C17—H17	119.1	C26—C25—H25A	109.5
C15—C18—H18A	109.5	C26—C25—H25B	109.5
C15—C18—H18B	109.5	H25A—C25—H25B	109.5
H18A—C18—H18B	109.5	C26—C25—H25C	109.5
C15—C18—H18C	109.5	H25A—C25—H25C	109.5
H18A—C18—H18C	109.5	H25B—C25—H25C	109.5
H18B—C18—H18C	109.5	O2—C26—C27	123.4 (12)
N5—C19—C20	122.3 (5)	O2—C26—C25	119.9 (11)
N5—C19—H19	118.9	C27—C26—C25	116.5 (10)
C20—C19—H19	118.9	C26—C27—H27A	109.5
C19—C20—C21	120.1 (5)	C26—C27—H27B	109.5
C19—C20—H20	119.9	H27A—C27—H27B	109.5
C21—C20—H20	119.9	C26—C27—H27C	109.5
C22—C21—C20	117.4 (4)	H27A—C27—H27C	109.5
C22—C21—C24	122.4 (5)	H27B—C27—H27C	109.5
C20—C21—C24	120.3 (5)	F21—P4—F22	109.3 (13)
C23—C22—C21	120.1 (5)	F21—P4—F20	73.6 (12)
C23—C22—H22	119.9	F22—P4—F20	172.8 (12)
C21—C22—H22	119.9	F21—P4—F24	94.8 (11)
N5—C23—C22	122.0 (4)	F22—P4—F24	89.3 (11)
N5—C23—H23	119	F20—P4—F24	83.8 (11)
C22—C23—H23	119	F21—P4—F23	93.5 (11)
C21—C24—H24A	109.5	F22—P4—F23	102.7 (11)
C21—C24—H24B	109.5	F20—P4—F23	83.6 (11)
H24A—C24—H24B	109.5	F24—P4—F23	162.2 (14)
C21—C24—H24C	109.5	F21—P4—F19	158.8 (13)
H24A—C24—H24C	109.5	F22—P4—F19	91.9 (11)
H24B—C24—H24C	109.5	F20—P4—F19	85.5 (11)
O1—N1—Ru1	179.0 (4)	F24—P4—F19	86.5 (10)
C1—N2—C5	117.9 (4)	F23—P4—F19	80.2 (10)
C1—N2—Ru1	119.9 (3)	N1—Ru1—N3	91.79 (16)
C5—N2—Ru1	122.1 (3)	N1—Ru1—N4	92.55 (15)
C11—N3—C7	117.8 (4)	N3—Ru1—N4	89.70 (14)
C11—N3—Ru1	122.3 (3)	N1—Ru1—N5	91.84 (16)
C7—N3—Ru1	119.9 (3)	N3—Ru1—N5	176.37 (14)
C13—N4—C17	118.1 (4)	N4—Ru1—N5	90.17 (14)
C13—N4—Ru1	119.6 (3)	N1—Ru1—N2	91.71 (16)
C17—N4—Ru1	122.2 (3)	N3—Ru1—N2	89.97 (14)
C19—N5—C23	118.1 (4)	N4—Ru1—N2	175.74 (14)
C19—N5—Ru1	119.5 (3)	N5—Ru1—N2	89.90 (15)
C23—N5—Ru1	122.4 (3)	N1—Ru1—Cl1	179.52 (13)
F4—P1—F2	179.6 (2)	N3—Ru1—Cl1	88.51 (10)
F4—P1—F1	89.9 (2)	N4—Ru1—Cl1	87.83 (10)
F2—P1—F1	90.4 (2)	N5—Ru1—Cl1	87.86 (11)
F4—P1—F6	90.0 (2)	N2—Ru1—Cl1	87.92 (11)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C1—H1···F8	0.95	2.47	3.194 (12)	133
C1—H1···F11	0.95	2.48	3.405 (15)	165
C1—H1···F10′	0.95	2.3	3.243 (18)	173
C5—H5···F3	0.95	2.49	3.328 (6)	147
C7—H7···O2	0.95	2.45	3.320 (7)	153
C7—H7···F20	0.95	2.51	3.264 (18)	136
C13—H13···F22^i	0.95	2.54	3.16 (2)	123
C13—H13···F23^i	0.95	2.26	3.047 (18)	140
C14—H14···F19^i	0.95	2.4	2.995 (18)	120
C27—H27A···F7	0.98	2.41	3.297 (17)	150
C27—H27B···F7^ii	0.98	2.55	3.418 (17)	147

Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1, −y+2, −z.