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In the title compound, [Ru(C2H3N)(C21H15N3)(C12H27P)2](PF6)2·CH2Cl2, the Ru atom is located in a distorted octa­hedral environment. The cation lies on a crystallographic twofold rotation axis. The terpyridine Ru-N distances are in the range 1.951 (3)-2.082 (2) Å and the acetonitrile Ru-N distance is 2.053 (4) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806031989/ww2042sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806031989/ww2042Isup2.hkl
Contains datablock I

CCDC reference: 621532

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • H-atom completeness 98%
  • Disorder in main residue
  • R factor = 0.050
  • wR factor = 0.146
  • Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.75 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.14 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C01 PLAT301_ALERT_3_B Main Residue Disorder ......................... 31.00 Perc.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C03 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 47.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 F6 P
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C48 H74 Cl2 F12 N4 P4 Ru1 Atom count from the _atom_site data: C48 H72 Cl2 F12 N4 P4 Ru1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C48 H74 Cl2 F12 N4 P4 Ru TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 192.00 192.00 0.00 H 296.00 288.00 8.00 Cl 8.00 8.00 0.00 F 48.00 48.00 0.00 N 16.00 16.00 0.00 P 16.00 16.00 0.00 Ru 4.00 4.00 0.00 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1999); software used to prepare material for publication: SHELXTL.

(Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-n-butyl- phosphine)ruthenium(II) bis(hexafluorophosphate) dichloromethane solvate top
Crystal data top
[Ru(C2H3N)(C21H15N3)(C12H27P)2](PF6)2·CH2Cl2F(000) = 2544
Mr = 1230.96Dx = 1.333 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 6998 reflections
a = 18.9433 (13) Åθ = 3.1–27.5°
b = 20.9992 (13) ŵ = 0.52 mm1
c = 15.4852 (10) ÅT = 293 K
β = 95.120 (3)°Prism, red
V = 6135.3 (7) Å30.70 × 0.40 × 0.20 mm
Z = 4
Data collection top
Mercury CCD
diffractometer
5404 independent reflections
Radiation source: fine-focus sealed tube4961 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
φ? ω? scansθmax = 25.0°, θmin = 3.1°
Absorption correction: multi-scan
(CrystalClear; Rigaku/MSC, 2000)
h = 2222
Tmin = 0.714, Tmax = 0.904k = 2422
19100 measured reflectionsl = 1718
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.050Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.146H-atom parameters constrained
S = 1.13 w = 1/[σ2(Fo2) + (0.0866P)2 + 6.6163P]
where P = (Fo2 + 2Fc2)/3
5404 reflections(Δ/σ)max = 0.001
487 parametersΔρmax = 0.79 e Å3
467 restraintsΔρmin = 0.71 e Å3
Special details top

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Ru0.00000.159560 (15)0.25000.03811 (15)
P10.02227 (5)0.16437 (4)0.09489 (6)0.0489 (2)
F10.3174 (6)0.1628 (4)0.1631 (5)0.180 (3)0.755 (8)
F20.2391 (4)0.1902 (3)0.2524 (7)0.152 (3)0.755 (8)
F30.3131 (3)0.0624 (3)0.2084 (7)0.143 (3)0.755 (8)
F40.3375 (5)0.1432 (6)0.3009 (6)0.156 (4)0.755 (8)
F50.2347 (3)0.0909 (3)0.2971 (3)0.1185 (19)0.755 (8)
F60.2145 (5)0.1103 (5)0.1610 (6)0.142 (3)0.755 (8)
F1'0.2383 (11)0.1636 (12)0.2971 (14)0.143 (6)0.245 (8)
F2'0.3487 (9)0.1555 (11)0.2710 (16)0.112 (7)0.245 (8)
F3'0.2069 (9)0.1020 (12)0.1817 (16)0.102 (6)0.245 (8)
F4'0.2685 (13)0.1883 (8)0.1710 (15)0.145 (6)0.245 (8)
F5'0.3196 (11)0.0950 (14)0.1590 (14)0.165 (6)0.245 (8)
F6'0.2872 (14)0.0679 (8)0.2846 (14)0.140 (6)0.245 (8)
N10.10658 (13)0.14087 (13)0.23694 (17)0.0426 (6)
N20.00000.06662 (17)0.25000.0390 (8)
N30.00000.2573 (2)0.25000.0504 (9)
C10.16032 (18)0.18241 (18)0.2349 (2)0.0510 (8)
H1A0.15120.22560.24140.061*
C20.2281 (2)0.16333 (18)0.2235 (3)0.0610 (10)
H2A0.26420.19330.22250.073*
C30.24228 (19)0.1000 (2)0.2137 (3)0.0652 (10)
H3A0.28800.08650.20550.078*
C40.18791 (18)0.05632 (18)0.2161 (2)0.0549 (9)
H4A0.19650.01310.20940.066*
C50.12083 (16)0.07757 (15)0.2286 (2)0.0422 (7)
C60.06045 (15)0.03456 (15)0.23790 (19)0.0405 (7)
C70.06118 (16)0.03097 (15)0.2367 (2)0.0458 (7)
H7A0.10270.05240.22690.055*
C80.00000.0655 (2)0.25000.0433 (10)
C90.00000.1362 (2)0.25000.0496 (11)
C100.0610 (2)0.16972 (18)0.2748 (3)0.0645 (10)
H10A0.10260.14780.29160.077*
C110.0608 (3)0.2357 (2)0.2750 (3)0.0825 (14)
H11A0.10230.25770.29230.099*
C120.00000.2687 (3)0.25000.084 (2)
H12A0.00000.31300.25000.101*
C210.046 (2)0.2019 (18)0.039 (3)0.070 (6)0.20 (2)
H21A0.08760.17510.04800.083*0.20 (2)
H21B0.03040.19920.02270.083*0.20 (2)
C220.071 (2)0.2694 (18)0.055 (3)0.079 (6)0.20 (2)
H22A0.08730.27410.11590.095*0.20 (2)
H22B0.03110.29830.04270.095*0.20 (2)
C230.130 (2)0.287 (2)0.001 (2)0.093 (6)0.20 (2)
H23A0.17410.26690.02260.112*0.20 (2)
H23B0.11910.27080.05920.112*0.20 (2)
C240.141 (3)0.356 (2)0.005 (4)0.129 (13)0.20 (2)
H24A0.17260.36570.04880.194*0.20 (2)
H24B0.16200.37120.05020.194*0.20 (2)
H24C0.09660.37700.01890.194*0.20 (2)
C21'0.0565 (4)0.1812 (5)0.0368 (6)0.0586 (18)0.80 (2)
H21C0.09500.15420.06070.070*0.80 (2)
H21D0.04600.16950.02350.070*0.80 (2)
C22'0.0812 (5)0.2486 (5)0.0407 (6)0.076 (2)0.80 (2)
H22C0.08480.26290.10050.091*0.80 (2)
H22D0.04630.27510.00810.091*0.80 (2)
C23'0.1536 (5)0.2574 (7)0.0039 (6)0.101 (3)0.80 (2)
H23C0.19050.24010.04480.121*0.80 (2)
H23D0.15390.23350.04970.121*0.80 (2)
C24'0.1694 (9)0.3246 (8)0.0129 (9)0.142 (5)0.80 (2)
H24D0.21470.32780.03590.213*0.80 (2)
H24E0.17030.34830.04020.213*0.80 (2)
H24F0.13340.34170.05420.213*0.80 (2)
C250.092 (4)0.224 (3)0.057 (3)0.069 (6)0.354 (13)
H25A0.13710.21200.07760.083*0.354 (13)
H25B0.07930.26570.08160.083*0.354 (13)
C260.102 (3)0.2306 (19)0.042 (3)0.086 (5)0.354 (13)
H26A0.13580.19890.06440.104*0.354 (13)
H26B0.05700.22150.06470.104*0.354 (13)
C270.1273 (10)0.2963 (12)0.0728 (15)0.097 (5)0.354 (13)
H27A0.09370.32820.04990.117*0.354 (13)
H27B0.12910.29780.13560.117*0.354 (13)
C280.1974 (9)0.3115 (13)0.0458 (13)0.125 (7)0.354 (13)
H28A0.21240.35220.06900.187*0.354 (13)
H28B0.19520.31280.01630.187*0.354 (13)
H28C0.23060.27940.06710.187*0.354 (13)
C25'0.0871 (18)0.2217 (16)0.0561 (16)0.062 (3)0.646 (13)
H25C0.13090.21140.08100.074*0.646 (13)
H25D0.07170.26290.07910.074*0.646 (13)
C26'0.1043 (17)0.2291 (10)0.0419 (16)0.086 (3)0.646 (13)
H26C0.06130.24030.06810.103*0.646 (13)
H26D0.12100.18870.06610.103*0.646 (13)
C27'0.1605 (7)0.2801 (6)0.0643 (9)0.115 (4)0.646 (13)
H27C0.17960.27500.12410.138*0.646 (13)
H27D0.19900.27500.02760.138*0.646 (13)
C28'0.1295 (8)0.3450 (5)0.0518 (9)0.150 (5)0.646 (13)
H28D0.16600.37630.06370.225*0.646 (13)
H28E0.09330.35100.09070.225*0.646 (13)
H28F0.10920.34960.00690.225*0.646 (13)
C290.0449 (18)0.0946 (17)0.035 (3)0.061 (5)0.48 (5)
H29A0.03910.10280.02550.073*0.48 (5)
H29B0.01190.06120.05460.073*0.48 (5)
C300.1194 (17)0.0710 (14)0.043 (3)0.067 (4)0.48 (5)
H30A0.15290.09770.00820.080*0.48 (5)
H30B0.13030.07330.10250.080*0.48 (5)
C310.1262 (17)0.0026 (12)0.0109 (18)0.088 (5)0.48 (5)
H31A0.11640.00100.04950.105*0.48 (5)
H31B0.09110.02330.04390.105*0.48 (5)
C320.196 (2)0.0239 (14)0.019 (2)0.120 (7)0.48 (5)
H32A0.19810.06690.00200.180*0.48 (5)
H32B0.23140.00120.01420.180*0.48 (5)
H32C0.20600.02350.07900.180*0.48 (5)
C29'0.0562 (17)0.0855 (16)0.044 (2)0.061 (4)0.52 (5)
H29C0.04620.08540.01630.073*0.52 (5)
H29D0.02920.05110.07270.073*0.52 (5)
C30'0.1337 (16)0.0712 (13)0.048 (3)0.070 (4)0.52 (5)
H30C0.16150.10190.01220.084*0.52 (5)
H30D0.14580.07570.10680.084*0.52 (5)
C31'0.1528 (14)0.0049 (11)0.0160 (17)0.084 (5)0.52 (5)
H31C0.13630.00080.04100.101*0.52 (5)
H31D0.12790.02560.05470.101*0.52 (5)
C32'0.2287 (15)0.0092 (12)0.0110 (15)0.104 (6)0.52 (5)
H32D0.23670.05210.00910.155*0.52 (5)
H32E0.25370.01980.02870.155*0.52 (5)
H32F0.24540.00460.06740.155*0.52 (5)
P20.27772 (7)0.12683 (6)0.22956 (9)0.0781 (4)
C010.00000.3099 (2)0.25000.0693 (16)
C020.00000.3818 (2)0.25000.152 (5)
H02A0.04310.39700.21950.228*0.50
H02B0.03990.39700.22180.228*0.50
H02C0.00320.39700.30870.228*0.50
Cl20.0472 (7)0.4887 (7)0.0382 (9)0.380*0.50
Cl10.0276 (8)0.5479 (9)0.1678 (10)0.460*0.50
C030.0383 (8)0.5107 (13)0.0654 (13)0.243 (12)*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru0.0392 (2)0.0314 (2)0.0432 (2)0.0000.00079 (14)0.000
P10.0518 (5)0.0499 (5)0.0441 (5)0.0033 (4)0.0003 (4)0.0017 (3)
F10.214 (8)0.154 (7)0.188 (6)0.072 (6)0.106 (6)0.022 (5)
F20.143 (4)0.060 (3)0.259 (9)0.023 (3)0.047 (5)0.023 (4)
F30.117 (4)0.092 (4)0.222 (8)0.002 (3)0.028 (4)0.031 (4)
F40.102 (5)0.213 (9)0.146 (6)0.045 (5)0.024 (5)0.032 (6)
F50.123 (4)0.122 (4)0.113 (3)0.031 (3)0.025 (3)0.021 (3)
F60.150 (6)0.152 (7)0.114 (5)0.030 (5)0.048 (5)0.014 (4)
F1'0.133 (10)0.142 (13)0.161 (12)0.008 (11)0.049 (10)0.032 (10)
F2'0.060 (7)0.095 (10)0.182 (18)0.032 (6)0.011 (10)0.015 (11)
F3'0.081 (8)0.083 (9)0.143 (15)0.054 (7)0.015 (9)0.000 (9)
F4'0.163 (13)0.078 (9)0.198 (12)0.031 (9)0.031 (11)0.026 (9)
F5'0.179 (12)0.145 (13)0.179 (13)0.008 (12)0.056 (11)0.051 (11)
F6'0.163 (12)0.095 (9)0.156 (11)0.004 (10)0.018 (11)0.043 (9)
N10.0401 (13)0.0406 (14)0.0463 (14)0.0046 (11)0.0003 (11)0.0023 (11)
N20.0374 (18)0.0363 (19)0.0431 (19)0.0000.0019 (14)0.000
N30.048 (2)0.040 (2)0.062 (2)0.0000.0015 (18)0.000
C10.0498 (19)0.0445 (19)0.058 (2)0.0110 (15)0.0002 (15)0.0022 (15)
C20.0458 (19)0.062 (3)0.076 (3)0.0159 (16)0.0075 (18)0.0057 (18)
C30.0418 (19)0.069 (3)0.086 (3)0.0028 (17)0.0134 (18)0.004 (2)
C40.0459 (18)0.048 (2)0.072 (2)0.0033 (15)0.0102 (16)0.0039 (16)
C50.0387 (15)0.0380 (17)0.0495 (17)0.0014 (12)0.0019 (13)0.0002 (13)
C60.0398 (16)0.0367 (16)0.0449 (16)0.0006 (12)0.0027 (13)0.0022 (12)
C70.0457 (17)0.0372 (17)0.0546 (19)0.0042 (13)0.0060 (14)0.0009 (14)
C80.047 (2)0.038 (2)0.045 (2)0.0000.0037 (19)0.000
C90.064 (3)0.034 (2)0.053 (3)0.0000.015 (2)0.000
C100.071 (3)0.042 (2)0.082 (3)0.0054 (17)0.012 (2)0.0000 (17)
C110.105 (4)0.045 (2)0.100 (3)0.022 (2)0.024 (3)0.011 (2)
C120.118 (6)0.035 (3)0.105 (5)0.0000.041 (4)0.000
C210.068 (11)0.072 (13)0.069 (10)0.003 (11)0.005 (9)0.005 (11)
C220.074 (11)0.083 (13)0.081 (11)0.033 (11)0.015 (10)0.023 (11)
C230.088 (11)0.105 (12)0.089 (10)0.032 (10)0.024 (10)0.020 (11)
C240.13 (2)0.12 (2)0.14 (2)0.06 (2)0.04 (2)0.03 (2)
C21'0.062 (4)0.068 (5)0.048 (3)0.004 (3)0.012 (2)0.007 (3)
C22'0.077 (4)0.086 (6)0.065 (4)0.010 (4)0.012 (3)0.008 (4)
C23'0.088 (5)0.125 (8)0.092 (5)0.025 (5)0.014 (4)0.024 (5)
C24'0.165 (11)0.145 (11)0.123 (7)0.069 (9)0.055 (7)0.001 (8)
C250.076 (10)0.061 (9)0.065 (9)0.010 (8)0.021 (9)0.017 (9)
C260.098 (8)0.093 (8)0.065 (8)0.004 (8)0.015 (8)0.023 (8)
C270.106 (10)0.107 (10)0.077 (8)0.018 (9)0.003 (8)0.027 (8)
C280.118 (13)0.154 (16)0.102 (11)0.055 (12)0.008 (10)0.008 (11)
C25'0.066 (7)0.060 (6)0.058 (5)0.001 (5)0.002 (5)0.004 (5)
C26'0.102 (6)0.093 (6)0.059 (5)0.002 (5)0.022 (5)0.019 (5)
C27'0.117 (9)0.131 (8)0.092 (6)0.020 (7)0.019 (7)0.041 (6)
C28'0.203 (14)0.106 (9)0.139 (10)0.038 (9)0.000 (9)0.017 (7)
C290.066 (8)0.064 (10)0.054 (8)0.008 (6)0.007 (6)0.007 (7)
C300.073 (10)0.076 (6)0.051 (6)0.017 (7)0.006 (8)0.008 (5)
C310.091 (12)0.091 (7)0.081 (7)0.034 (9)0.004 (9)0.016 (5)
C320.131 (18)0.132 (14)0.099 (11)0.029 (14)0.022 (13)0.015 (10)
C29'0.076 (10)0.058 (7)0.049 (8)0.012 (6)0.002 (7)0.008 (6)
C30'0.075 (10)0.077 (6)0.057 (7)0.027 (6)0.002 (8)0.000 (5)
C31'0.082 (12)0.082 (7)0.088 (7)0.047 (8)0.002 (8)0.014 (5)
C32'0.106 (13)0.100 (11)0.100 (8)0.057 (10)0.015 (9)0.003 (8)
P20.0733 (7)0.0605 (7)0.0998 (9)0.0244 (6)0.0031 (6)0.0009 (6)
C010.059 (3)0.034 (3)0.115 (5)0.0000.008 (3)0.000
C020.101 (6)0.037 (4)0.319 (16)0.0000.028 (8)0.000
Geometric parameters (Å, º) top
Ru—N21.952 (4)C22'—C23'1.542 (8)
Ru—N32.052 (4)C22'—H22C0.9700
Ru—N12.084 (3)C22'—H22D0.9700
Ru—N1i2.084 (3)C23'—C24'1.472 (10)
Ru—P1i2.4035 (9)C23'—H23C0.9700
Ru—P12.4035 (9)C23'—H23D0.9700
P1—C291.76 (3)C24'—H24D0.9600
P1—C25'1.79 (2)C24'—H24E0.9600
P1—C211.80 (4)C24'—H24F0.9600
P1—C21'1.843 (8)C25—C261.521 (14)
P1—C251.89 (5)C25—H25A0.9700
P1—C29'1.92 (3)C25—H25B0.9700
F1—P21.527 (5)C26—C271.527 (16)
F2—P21.574 (6)C26—H26A0.9700
F3—P21.557 (5)C26—H26B0.9700
F4—P21.549 (6)C27—C281.462 (15)
F5—P21.574 (4)C27—H27A0.9700
F6—P21.566 (6)C27—H27B0.9700
F1'—P21.545 (12)C28—H28A0.9600
F2'—P21.558 (12)C28—H28B0.9600
F3'—P21.564 (11)C28—H28C0.9600
F4'—P21.578 (11)C25'—C26'1.531 (10)
F5'—P21.558 (12)C25'—H25C0.9700
F6'—P21.505 (14)C25'—H25D0.9700
N1—C11.343 (4)C26'—C27'1.528 (13)
N1—C51.365 (4)C26'—H26C0.9700
N2—C6i1.356 (3)C26'—H26D0.9700
N2—C61.356 (3)C27'—C28'1.489 (12)
N3—C011.106 (6)C27'—H27C0.9700
C1—C21.372 (5)C27'—H27D0.9700
C1—H1A0.9300C28'—H28D0.9600
C2—C31.367 (5)C28'—H28E0.9600
C2—H2A0.9300C28'—H28F0.9600
C3—C41.382 (5)C29—C301.511 (12)
C3—H3A0.9300C29—H29A0.9700
C4—C51.377 (4)C29—H29B0.9700
C4—H4A0.9300C30—C311.518 (13)
C5—C61.475 (4)C30—H30A0.9700
C6—C71.376 (4)C30—H30B0.9700
C7—C81.398 (4)C31—C321.458 (13)
C7—H7A0.9300C31—H31A0.9700
C8—C7i1.398 (4)C31—H31B0.9700
C8—C91.484 (6)C32—H32A0.9600
C9—C101.378 (5)C32—H32B0.9600
C9—C10i1.378 (5)C32—H32C0.9600
C10—C111.385 (6)C29'—C30'1.504 (12)
C10—H10A0.9300C29'—H29C0.9700
C11—C121.370 (6)C29'—H29D0.9700
C11—H11A0.9300C30'—C31'1.508 (12)
C12—C11i1.370 (6)C30'—H30C0.9700
C12—H12A0.9300C30'—H30D0.9700
C21—C221.508 (16)C31'—C32'1.463 (12)
C21—H21A0.9700C31'—H31C0.9700
C21—H21B0.9700C31'—H31D0.9700
C22—C231.535 (16)C32'—H32D0.9600
C22—H22A0.9700C32'—H32E0.9600
C22—H22B0.9700C32'—H32F0.9600
C23—C241.469 (16)C01—C021.508 (5)
C23—H23A0.9700C02—H02A0.9600
C23—H23B0.9700C02—H02B0.9600
C24—H24A0.9600C02—H02C0.9600
C24—H24B0.9600Cl2—C03ii1.60 (2)
C24—H24C0.9600Cl2—C031.772 (5)
C21'—C22'1.491 (8)Cl2—Cl2ii2.11 (2)
C21'—H21C0.9700Cl1—C031.764 (5)
C21'—H21D0.9700C03—Cl2ii1.60 (2)
N2—Ru—N3180.0C27—C26—H26A108.9
N2—Ru—N179.15 (7)C25—C26—H26B108.9
N3—Ru—N1100.85 (7)C27—C26—H26B108.9
N2—Ru—N1i79.15 (7)H26A—C26—H26B107.7
N3—Ru—N1i100.85 (7)C28—C27—C26112 (2)
N1—Ru—N1i158.29 (15)C28—C27—H27A109.2
N2—Ru—P1i92.41 (2)C26—C27—H27A109.2
N3—Ru—P1i87.59 (2)C28—C27—H27B109.2
N1—Ru—P1i91.13 (7)C26—C27—H27B109.2
N1i—Ru—P1i89.78 (7)H27A—C27—H27B107.9
N2—Ru—P192.41 (2)C27—C28—H28A109.5
N3—Ru—P187.59 (2)C27—C28—H28B109.5
N1—Ru—P189.78 (7)H28A—C28—H28B109.5
N1i—Ru—P191.13 (7)C27—C28—H28C109.5
P1i—Ru—P1175.19 (4)H28A—C28—H28C109.5
C29—P1—C25'104.8 (18)H28B—C28—H28C109.5
C29—P1—C21105.1 (18)C26'—C25'—P1118.7 (18)
C25'—P1—C2192.5 (17)C26'—C25'—H25C107.6
C29—P1—C21'94.2 (12)P1—C25'—H25C107.6
C25'—P1—C21'105.6 (10)C26'—C25'—H25D107.6
C29—P1—C25105 (3)P1—C25'—H25D107.6
C21—P1—C2594 (2)H25C—C25'—H25D107.1
C21'—P1—C25107 (2)C27'—C26'—C25'112.2 (13)
C25'—P1—C29'104.4 (17)C27'—C26'—H26C109.2
C21—P1—C29'114.0 (17)C25'—C26'—H26C109.2
C21'—P1—C29'102.8 (11)C27'—C26'—H26D109.2
C25—P1—C29'104 (3)C25'—C26'—H26D109.2
C29—P1—Ru120.1 (13)H26C—C26'—H26D107.9
C25'—P1—Ru114.7 (9)C28'—C27'—C26'110.7 (17)
C21—P1—Ru115.6 (15)C28'—C27'—H27C109.5
C21'—P1—Ru114.7 (3)C26'—C27'—H27C109.5
C25—P1—Ru113.4 (18)C28'—C27'—H27D109.5
C29'—P1—Ru113.3 (11)C26'—C27'—H27D109.5
C1—N1—C5118.3 (3)H27C—C27'—H27D108.1
C1—N1—Ru128.5 (2)C27'—C28'—H28D109.5
C5—N1—Ru113.21 (19)C27'—C28'—H28E109.5
C6i—N2—C6120.5 (4)H28D—C28'—H28E109.5
C6i—N2—Ru119.77 (19)C27'—C28'—H28F109.5
C6—N2—Ru119.77 (19)H28D—C28'—H28F109.5
C01—N3—Ru180.0H28E—C28'—H28F109.5
N1—C1—C2122.3 (3)C30—C29—P1115 (2)
N1—C1—H1A118.9C30—C29—H29A108.6
C2—C1—H1A118.9P1—C29—H29A108.6
C3—C2—C1119.5 (3)C30—C29—H29B108.6
C3—C2—H2A120.2P1—C29—H29B108.6
C1—C2—H2A120.2H29A—C29—H29B107.6
C2—C3—C4119.3 (3)C29—C30—C31109.8 (15)
C2—C3—H3A120.4C29—C30—H30A109.7
C4—C3—H3A120.4C31—C30—H30A109.7
C5—C4—C3119.2 (3)C29—C30—H30B109.7
C5—C4—H4A120.4C31—C30—H30B109.7
C3—C4—H4A120.4H30A—C30—H30B108.2
N1—C5—C4121.5 (3)C32—C31—C30112.7 (15)
N1—C5—C6115.2 (3)C32—C31—H31A109.1
C4—C5—C6123.3 (3)C30—C31—H31A109.1
N2—C6—C7120.5 (3)C32—C31—H31B109.1
N2—C6—C5112.4 (3)C30—C31—H31B109.1
C7—C6—C5127.0 (3)H31A—C31—H31B107.8
C6—C7—C8120.5 (3)C31—C32—H32A109.5
C6—C7—H7A119.8C31—C32—H32B109.5
C8—C7—H7A119.8H32A—C32—H32B109.5
C7i—C8—C7117.5 (4)C31—C32—H32C109.5
C7i—C8—C9121.3 (2)H32A—C32—H32C109.5
C7—C8—C9121.3 (2)H32B—C32—H32C109.5
C10—C9—C10i118.6 (5)C30'—C29'—P1117 (2)
C10—C9—C8120.7 (2)C30'—C29'—H29C108.1
C10i—C9—C8120.7 (2)P1—C29'—H29C108.1
C9—C10—C11120.6 (4)C30'—C29'—H29D108.1
C9—C10—H10A119.7P1—C29'—H29D108.1
C11—C10—H10A119.7H29C—C29'—H29D107.3
C12—C11—C10120.5 (5)C29'—C30'—C31'112.3 (14)
C12—C11—H11A119.7C29'—C30'—H30C109.1
C10—C11—H11A119.7C31'—C30'—H30C109.1
C11i—C12—C11119.2 (6)C29'—C30'—H30D109.1
C11i—C12—H12A120.4C31'—C30'—H30D109.1
C11—C12—H12A120.4H30C—C30'—H30D107.9
C22—C21—P1124 (2)C32'—C31'—C30'114.2 (14)
C22—C21—H21A106.4C32'—C31'—H31C108.7
P1—C21—H21A106.4C30'—C31'—H31C108.7
C22—C21—H21B106.4C32'—C31'—H31D108.7
P1—C21—H21B106.4C30'—C31'—H31D108.7
H21A—C21—H21B106.5H31C—C31'—H31D107.6
C21—C22—C23111 (2)C31'—C32'—H32D109.5
C21—C22—H22A109.3C31'—C32'—H32E109.5
C23—C22—H22A109.3H32D—C32'—H32E109.5
C21—C22—H22B109.3C31'—C32'—H32F109.5
C23—C22—H22B109.3H32D—C32'—H32F109.5
H22A—C22—H22B108.0H32E—C32'—H32F109.5
C24—C23—C22112 (2)F6'—P2—F1'93.9 (12)
C24—C23—H23A109.2F1—P2—F489.9 (5)
C22—C23—H23A109.2F1—P2—F392.3 (4)
C24—C23—H23B109.2F4—P2—F392.4 (5)
C22—C23—H23B109.2F6'—P2—F2'91.6 (11)
H23A—C23—H23B107.9F1'—P2—F2'88.8 (12)
C23—C24—H24A109.5F6'—P2—F5'90.1 (12)
C23—C24—H24B109.5F1'—P2—F5'175.4 (13)
H24A—C24—H24B109.5F2'—P2—F5'88.8 (12)
C23—C24—H24C109.5F6'—P2—F3'92.8 (10)
H24A—C24—H24C109.5F1'—P2—F3'92.4 (13)
H24B—C24—H24C109.5F2'—P2—F3'175.3 (13)
C22'—C21'—P1115.3 (5)F5'—P2—F3'89.6 (12)
C22'—C21'—H21C108.4F1—P2—F692.6 (5)
P1—C21'—H21C108.4F4—P2—F6177.1 (6)
C22'—C21'—H21D108.4F3—P2—F689.0 (5)
P1—C21'—H21D108.4F1—P2—F290.0 (4)
H21C—C21'—H21D107.5F4—P2—F288.7 (5)
C21'—C22'—C23'112.6 (6)F3—P2—F2177.4 (4)
C21'—C22'—H22C109.1F6—P2—F289.9 (6)
C23'—C22'—H22C109.1F1—P2—F5178.3 (5)
C21'—C22'—H22D109.1F4—P2—F591.2 (4)
C23'—C22'—H22D109.1F3—P2—F588.9 (4)
H22C—C22'—H22D107.8F6—P2—F586.3 (4)
C24'—C23'—C22'112.4 (8)F2—P2—F588.7 (4)
C24'—C23'—H23C109.1F6'—P2—F4'179.2 (14)
C22'—C23'—H23C109.1F1'—P2—F4'86.8 (11)
C24'—C23'—H23D109.1F2'—P2—F4'88.2 (10)
C22'—C23'—H23D109.1F5'—P2—F4'89.2 (12)
H23C—C23'—H23D107.9F3'—P2—F4'87.4 (11)
C23'—C24'—H24D109.5N3—C01—C02180.000 (1)
C23'—C24'—H24E109.5C01—C02—H02A109.5
H24D—C24'—H24E109.5C01—C02—H02B109.5
C23'—C24'—H24F109.5H02A—C02—H02B109.5
H24D—C24'—H24F109.5C01—C02—H02C109.5
H24E—C24'—H24F109.5H02A—C02—H02C109.5
C26—C25—P1113 (4)H02B—C02—H02C109.5
C26—C25—H25A109.0C03ii—Cl2—C03102.7 (11)
P1—C25—H25A109.0C03ii—Cl2—Cl2ii55.0 (7)
C26—C25—H25B109.0C03—Cl2—Cl2ii47.6 (8)
P1—C25—H25B109.0Cl2ii—C03—Cl1153 (2)
H25A—C25—H25B107.8Cl2ii—C03—Cl277.3 (11)
C25—C26—C27114 (2)Cl1—C03—Cl2107.2 (9)
C25—C26—H26A108.9
Symmetry codes: (i) x, y, z+1/2; (ii) x, y+1, z.
 

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