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The structure of the title compound [Ru(C7H4NO4)Cl(C18H15P)2(CO)]·1.5C6H6·0.345H2O, exhibits pairs of chains of hydrogen-bonded complex mol­ecules that run parallel to the a axis with two different orientations, A and B, for the isocinchomeranic acid (pyridine-2,5-dicarboxylic acid) ligand as a result of disorder; the minor orientation B may occur in either strand, and is hydrogen bonded via a water mol­ecule to a parallel chain of type A. 69% of the pairs of chains are of type A–B; the rest consist of chains in the combination A–A with no bridging water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052251/ci2218sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052251/ci2218Isup2.hkl
Contains datablock I

CCDC reference: 633643

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.041
  • wR factor = 0.102
  • Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT430_ALERT_2_A Short Inter D...A Contact O4B .. O6 .. 1.87 Ang.
Author Response: The occupancy of both O4B and O6 is 0.345(3) and no real short intermolecular conatcts are present

Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.16 Ratio PLAT430_ALERT_2_B Short Inter D...A Contact O2B .. O6 .. 2.80 Ang.
Author Response: The occupancy of both O4B and O6 is 0.345(3) and no real short intermolecular conatcts are present
PLAT430_ALERT_2_B Short Inter D...A Contact  O4B    ..  O6      ..       2.71 Ang.
Author Response: The occupancy of both O4B and O6 is 0.345(3) and no real short intermolecular conatcts are present
PLAT432_ALERT_2_B Short Inter X...Y Contact  O6     ..  C7B     ..       2.88 Ang.

Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT214_ALERT_2_C Atom O6 (Anion/Solvent) ADP max/min Ratio 4.30 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.32 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.07 PLAT301_ALERT_3_C Main Residue Disorder ......................... 18.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 5.00 Perc. PLAT432_ALERT_2_C Short Inter X...Y Contact C38 .. O2B .. 2.98 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 H1.40 O0.69
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:C53 H43.68 Cl1 N1 O5.345 P2 Ru Atom count from the _atom_site data: C53 H43.7 Cl1 N1 O5.345 P2 Ru1
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 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 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Carbonylchloro(5-carboxypyridine-2-carboxylato- κ2N,O2)bis(triphenylphosphine-κP)ruthenium(II) 0.345-hydrate benzene sesquisolvate top
Crystal data top
[Ru(C7H4NO4)Cl(C18H15P)2(CO)]·1.5C6H6·0.345H2OZ = 2
Mr = 978.55F(000) = 1004.9
Triclinic, P1Dx = 1.446 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.9570 (7) ÅCell parameters from 7365 reflections
b = 11.0361 (7) Åθ = 2.4–30.4°
c = 22.9009 (16) ŵ = 0.53 mm1
α = 90.678 (1)°T = 100 K
β = 96.295 (1)°Block, colourless
γ = 115.790 (1)°0.39 × 0.39 × 0.29 mm
V = 2247.2 (3) Å3
Data collection top
Bruker SMART APEX CCD
diffractometer
11106 independent reflections
Radiation source: fine-focus sealed tube10487 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
ω scansθmax = 28.3°, θmin = 0.9°
Absorption correction: multi-scan
(SADABS in SAINT-Plus; Bruker, 2003)
h = 1313
Tmin = 0.739, Tmax = 0.857k = 1414
23291 measured reflectionsl = 3030
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0402P)2 + 4.5218P]
where P = (Fo2 + 2Fc2)/3
11106 reflections(Δ/σ)max = 0.001
592 parametersΔρmax = 1.42 e Å3
98 restraintsΔρmin = 1.31 e Å3
Special details top

Experimental. IR: 3450, 1959, 1721, 1605, 1396, 1479, 1091, 695 cm-1.

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C1A0.6756 (5)0.0903 (4)0.34682 (18)0.0206 (8)0.655 (3)
O1A0.6668 (4)0.1418 (3)0.29778 (16)0.0180 (6)0.655 (3)
O2A0.5766 (3)0.0533 (3)0.38034 (12)0.0257 (6)0.655 (3)
N1A0.9250 (5)0.1299 (6)0.3278 (2)0.0236 (7)0.655 (3)
C2A0.8120 (5)0.0716 (6)0.3635 (2)0.0252 (9)0.655 (3)
C3A0.8306 (4)0.0024 (5)0.40978 (18)0.0331 (12)0.655 (3)
H3A0.75340.04220.43420.040*0.655 (3)
C4A0.9621 (4)0.0182 (4)0.42032 (18)0.0385 (14)0.655 (3)
H4A0.97470.06870.45190.046*0.655 (3)
C5A1.0750 (3)0.0401 (4)0.38460 (19)0.0328 (11)0.655 (3)
C6A1.0565 (4)0.1141 (6)0.3384 (2)0.0264 (9)0.655 (3)
H6A1.13370.15400.31390.032*0.655 (3)
C7A1.2244 (6)0.0348 (5)0.3971 (3)0.0392 (12)0.655 (3)
O3A1.3215 (7)0.0920 (12)0.3601 (4)0.0555 (16)0.655 (3)
H3A11.39480.07360.36740.083*0.655 (3)
O4A1.2417 (6)0.0241 (6)0.4415 (3)0.0747 (16)0.655 (3)
C1B0.6998 (10)0.0575 (8)0.3505 (4)0.0206 (8)0.345 (3)
O1B0.6813 (9)0.1100 (8)0.3031 (3)0.0180 (6)0.345 (3)
O2B0.6032 (7)0.0046 (6)0.3840 (2)0.0257 (6)0.345 (3)
N1B0.9518 (11)0.1271 (13)0.3309 (5)0.0236 (7)0.345 (3)
C2B0.8440 (9)0.0579 (12)0.3674 (5)0.0252 (9)0.345 (3)
C3B0.8775 (8)0.0090 (10)0.4136 (4)0.0331 (12)0.345 (3)
H3B0.80380.05630.43850.040*0.345 (3)
C4B1.0189 (8)0.0066 (9)0.4234 (4)0.0385 (14)0.345 (3)
H4B1.04190.05230.45500.046*0.345 (3)
C5B1.1268 (7)0.0626 (9)0.3869 (4)0.0328 (11)0.345 (3)
C6B1.0932 (10)0.1295 (12)0.3407 (5)0.0264 (9)0.345 (3)
H6B1.16690.17680.31580.032*0.345 (3)
C7B1.2789 (11)0.0616 (12)0.3957 (6)0.0392 (12)0.345 (3)
O3B1.3620 (19)0.106 (3)0.3561 (8)0.0555 (16)0.345 (3)
H3B11.43970.09410.36400.083*0.345 (3)
O4B1.3068 (13)0.0101 (13)0.4426 (6)0.0747 (16)0.345 (3)
C81.0491 (3)0.2859 (2)0.22853 (9)0.0202 (4)
C100.7746 (2)0.1712 (2)0.10056 (9)0.0199 (4)
C110.8950 (3)0.1404 (3)0.09737 (11)0.0280 (5)
H110.96440.15360.13150.034*
C120.9146 (3)0.0905 (3)0.04451 (11)0.0327 (6)
H120.99790.07050.04270.039*
C130.8137 (3)0.0697 (3)0.00542 (11)0.0283 (5)
H130.82650.03410.04120.034*
C140.6947 (3)0.1009 (3)0.00307 (10)0.0288 (5)
H140.62630.08850.03750.035*
C150.6746 (3)0.1507 (3)0.04970 (10)0.0254 (5)
H150.59150.17110.05110.030*
C160.8288 (2)0.4294 (2)0.14323 (10)0.0208 (4)
C170.9368 (3)0.4720 (3)0.10410 (10)0.0253 (5)
H170.96620.40920.08770.030*
C180.9588 (3)0.6975 (3)0.11291 (13)0.0341 (6)
H181.00330.78870.10270.041*
C191.0013 (3)0.6051 (3)0.08914 (12)0.0317 (5)
H191.07460.63300.06260.038*
C200.8516 (3)0.6569 (3)0.15144 (12)0.0308 (5)
H200.82220.72010.16750.037*
C210.7870 (3)0.5239 (2)0.16662 (10)0.0245 (5)
H210.71370.49670.19310.029*
C220.5518 (2)0.1954 (2)0.16209 (9)0.0203 (4)
C230.4746 (3)0.2648 (2)0.13607 (10)0.0220 (4)
H230.52850.34820.11950.026*
C240.3193 (3)0.2125 (2)0.13432 (10)0.0236 (4)
H240.26760.26020.11650.028*
C250.2398 (3)0.0912 (3)0.15852 (11)0.0249 (5)
H250.13410.05670.15820.030*
C260.3150 (3)0.0203 (3)0.18329 (11)0.0279 (5)
H260.26030.06370.19930.033*
C270.4702 (3)0.0715 (2)0.18478 (11)0.0249 (5)
H270.52070.02180.20140.030*
C280.7848 (3)0.4793 (3)0.30593 (10)0.0293 (5)
C290.6323 (3)0.3918 (4)0.29441 (11)0.0391 (7)
H290.59980.29700.29220.047*
C300.5272 (4)0.4448 (5)0.28610 (13)0.0561 (11)
H300.42310.38500.27830.067*
C310.5717 (5)0.5809 (5)0.28903 (14)0.0624 (12)
H310.49910.61520.28270.075*
C320.7215 (5)0.6679 (4)0.30111 (14)0.0549 (10)
H320.75250.76250.30360.066*
C330.8291 (4)0.6179 (3)0.30983 (12)0.0386 (7)
H330.93270.67870.31840.046*
C341.0992 (3)0.5593 (2)0.30419 (10)0.0220 (4)
C351.1400 (3)0.5927 (2)0.24826 (10)0.0230 (4)
H351.07910.53600.21480.028*
C361.2690 (3)0.7079 (3)0.24093 (12)0.0284 (5)
H361.29580.72980.20260.034*
C371.3587 (3)0.7912 (3)0.28948 (13)0.0374 (6)
H371.44750.86960.28450.045*
C381.3185 (4)0.7596 (3)0.34525 (13)0.0400 (7)
H381.37940.81690.37850.048*
C391.1901 (3)0.6450 (2)0.35279 (11)0.0309 (5)
H391.16330.62430.39120.037*
C400.9456 (3)0.3814 (2)0.38988 (9)0.0212 (4)
C410.8293 (3)0.3545 (3)0.42391 (10)0.0264 (5)
H410.74020.35960.40760.032*
C420.8433 (3)0.3199 (3)0.48198 (11)0.0273 (5)
H420.76260.29950.50470.033*
C430.9745 (3)0.3153 (2)0.50663 (10)0.0256 (5)
H430.98400.29260.54630.031*
C441.0917 (3)0.3439 (2)0.47332 (10)0.0244 (5)
H441.18220.34220.49030.029*
C451.0769 (3)0.3749 (2)0.41526 (10)0.0210 (4)
H451.15660.39190.39240.025*
C460.4935 (3)0.6875 (3)0.12708 (13)0.0387 (6)
H460.52570.72400.16670.046*
C470.3637 (3)0.5685 (3)0.11371 (13)0.0411 (7)
H470.30800.52290.14430.049*
C480.3147 (3)0.5159 (3)0.05631 (13)0.0358 (6)
H480.22430.43540.04720.043*
C490.3975 (3)0.5808 (3)0.01204 (12)0.0347 (6)
H490.36450.54450.02760.042*
C500.5292 (3)0.6991 (3)0.02552 (12)0.0343 (6)
H500.58700.74290.00480.041*
C510.5762 (3)0.7533 (3)0.08294 (12)0.0331 (5)
H510.66490.83530.09200.040*
C520.4992 (4)0.5603 (5)0.44775 (16)0.0569 (10)
H520.49850.60230.41180.068*
C530.4893 (4)0.4330 (5)0.44706 (15)0.0559 (10)
H530.48220.38690.41070.067*
C540.4897 (4)0.3712 (5)0.49908 (17)0.0560 (9)
H540.48250.28250.49860.067*
Cl10.78472 (8)0.01552 (6)0.21431 (3)0.03219 (14)
O51.16825 (19)0.33152 (19)0.21536 (8)0.0284 (4)
P10.75558 (6)0.25601 (6)0.16633 (2)0.01842 (11)
P20.92447 (6)0.41216 (6)0.31207 (2)0.01951 (11)
Ru10.865536 (19)0.212245 (17)0.255580 (7)0.01882 (6)
O61.5102 (7)0.0398 (12)0.5137 (4)0.089 (4)0.345 (3)
H6C1.45910.01280.48910.133*0.35
H6D1.47550.02590.54530.133*0.35
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1A0.0303 (19)0.0101 (19)0.0191 (13)0.0077 (12)0.0008 (12)0.0015 (13)
O1A0.0234 (11)0.0147 (18)0.0167 (11)0.0096 (10)0.0000 (9)0.0042 (11)
O2A0.0366 (13)0.0159 (14)0.0199 (10)0.0069 (10)0.0047 (9)0.0025 (10)
N1A0.034 (2)0.0174 (9)0.0149 (11)0.0094 (14)0.0061 (14)0.0017 (7)
C2A0.042 (3)0.0149 (16)0.0150 (13)0.0109 (15)0.0073 (16)0.0006 (10)
C3A0.056 (3)0.0190 (13)0.0196 (14)0.015 (2)0.006 (2)0.0025 (10)
C4A0.063 (4)0.0218 (16)0.0242 (15)0.018 (2)0.018 (2)0.0019 (12)
C5A0.046 (3)0.0117 (19)0.0271 (14)0.005 (2)0.021 (2)0.0039 (13)
C6A0.034 (3)0.0145 (17)0.0218 (12)0.007 (2)0.0146 (17)0.0045 (12)
C7A0.041 (3)0.024 (3)0.0392 (17)0.007 (3)0.019 (3)0.0078 (17)
O3A0.046 (4)0.037 (3)0.076 (2)0.016 (4)0.017 (3)0.0202 (16)
O4A0.074 (4)0.050 (3)0.081 (2)0.020 (3)0.039 (3)0.024 (2)
C1B0.0303 (19)0.0101 (19)0.0191 (13)0.0077 (12)0.0008 (12)0.0015 (13)
O1B0.0234 (11)0.0147 (18)0.0167 (11)0.0096 (10)0.0000 (9)0.0042 (11)
O2B0.0366 (13)0.0159 (14)0.0199 (10)0.0069 (10)0.0047 (9)0.0025 (10)
N1B0.034 (2)0.0174 (9)0.0149 (11)0.0094 (14)0.0061 (14)0.0017 (7)
C2B0.042 (3)0.0149 (16)0.0150 (13)0.0109 (15)0.0073 (16)0.0006 (10)
C3B0.056 (3)0.0190 (13)0.0196 (14)0.015 (2)0.006 (2)0.0025 (10)
C4B0.063 (4)0.0218 (16)0.0242 (15)0.018 (2)0.018 (2)0.0019 (12)
C5B0.046 (3)0.0117 (19)0.0271 (14)0.005 (2)0.021 (2)0.0039 (13)
C6B0.034 (3)0.0145 (17)0.0218 (12)0.007 (2)0.0146 (17)0.0045 (12)
C7B0.041 (3)0.024 (3)0.0392 (17)0.007 (3)0.019 (3)0.0078 (17)
O3B0.046 (4)0.037 (3)0.076 (2)0.016 (4)0.017 (3)0.0202 (16)
O4B0.074 (4)0.050 (3)0.081 (2)0.020 (3)0.039 (3)0.024 (2)
C80.0250 (11)0.0232 (10)0.0156 (9)0.0149 (9)0.0023 (8)0.0034 (8)
C100.0197 (10)0.0248 (10)0.0155 (9)0.0104 (8)0.0015 (8)0.0040 (8)
C110.0282 (12)0.0412 (14)0.0200 (11)0.0219 (11)0.0032 (9)0.0074 (10)
C120.0321 (13)0.0494 (16)0.0256 (12)0.0270 (12)0.0014 (10)0.0092 (11)
C130.0306 (12)0.0352 (13)0.0194 (11)0.0148 (10)0.0037 (9)0.0071 (9)
C140.0260 (12)0.0406 (14)0.0172 (10)0.0135 (11)0.0022 (9)0.0068 (9)
C150.0209 (10)0.0369 (13)0.0197 (11)0.0150 (10)0.0012 (8)0.0056 (9)
C160.0185 (10)0.0259 (11)0.0176 (10)0.0107 (9)0.0028 (8)0.0036 (8)
C170.0219 (11)0.0306 (12)0.0230 (11)0.0117 (9)0.0008 (8)0.0027 (9)
C180.0318 (13)0.0275 (12)0.0382 (14)0.0102 (11)0.0020 (11)0.0011 (10)
C190.0268 (12)0.0330 (13)0.0315 (13)0.0096 (10)0.0036 (10)0.0029 (10)
C200.0309 (13)0.0305 (12)0.0326 (13)0.0172 (11)0.0049 (10)0.0048 (10)
C210.0218 (10)0.0303 (12)0.0220 (11)0.0135 (9)0.0028 (8)0.0057 (9)
C220.0171 (9)0.0281 (11)0.0159 (9)0.0108 (9)0.0003 (7)0.0060 (8)
C230.0216 (10)0.0289 (11)0.0165 (10)0.0123 (9)0.0011 (8)0.0024 (8)
C240.0213 (10)0.0317 (12)0.0208 (10)0.0151 (9)0.0002 (8)0.0034 (9)
C250.0180 (10)0.0313 (12)0.0248 (11)0.0108 (9)0.0012 (8)0.0041 (9)
C260.0218 (11)0.0269 (12)0.0322 (13)0.0090 (9)0.0003 (9)0.0006 (9)
C270.0212 (11)0.0261 (11)0.0276 (11)0.0118 (9)0.0018 (9)0.0029 (9)
C280.0320 (12)0.0498 (15)0.0162 (10)0.0292 (12)0.0035 (9)0.0087 (10)
C290.0315 (13)0.072 (2)0.0200 (12)0.0308 (14)0.0030 (10)0.0132 (12)
C300.0381 (16)0.122 (4)0.0246 (14)0.053 (2)0.0044 (12)0.0142 (17)
C310.079 (3)0.122 (4)0.0287 (15)0.088 (3)0.0084 (15)0.0151 (18)
C320.086 (3)0.085 (3)0.0292 (15)0.073 (2)0.0070 (15)0.0104 (15)
C330.0549 (18)0.0557 (18)0.0230 (12)0.0432 (16)0.0059 (11)0.0090 (11)
C340.0232 (10)0.0201 (10)0.0224 (10)0.0109 (9)0.0044 (8)0.0039 (8)
C350.0212 (10)0.0240 (11)0.0237 (11)0.0114 (9)0.0040 (8)0.0046 (8)
C360.0277 (12)0.0261 (12)0.0294 (12)0.0112 (10)0.0024 (9)0.0016 (9)
C370.0366 (14)0.0233 (12)0.0377 (15)0.0034 (11)0.0122 (11)0.0021 (10)
C380.0504 (17)0.0227 (12)0.0305 (13)0.0062 (12)0.0174 (12)0.0033 (10)
C390.0434 (15)0.0216 (11)0.0234 (11)0.0132 (11)0.0082 (10)0.0043 (9)
C400.0219 (10)0.0247 (10)0.0160 (10)0.0105 (9)0.0023 (8)0.0064 (8)
C410.0230 (11)0.0363 (13)0.0190 (10)0.0136 (10)0.0024 (8)0.0081 (9)
C420.0270 (12)0.0306 (12)0.0208 (11)0.0095 (10)0.0035 (9)0.0058 (9)
C430.0338 (12)0.0217 (11)0.0192 (10)0.0112 (10)0.0005 (9)0.0022 (8)
C440.0269 (11)0.0213 (10)0.0247 (11)0.0119 (9)0.0038 (9)0.0034 (8)
C450.0209 (10)0.0200 (10)0.0211 (10)0.0088 (8)0.0001 (8)0.0047 (8)
C460.0336 (14)0.0504 (17)0.0285 (13)0.0156 (13)0.0023 (11)0.0043 (12)
C470.0381 (15)0.0487 (17)0.0338 (14)0.0148 (13)0.0120 (12)0.0040 (12)
C480.0331 (14)0.0361 (14)0.0363 (14)0.0140 (12)0.0026 (11)0.0004 (11)
C490.0388 (14)0.0409 (15)0.0262 (12)0.0203 (12)0.0006 (10)0.0001 (11)
C500.0327 (13)0.0436 (15)0.0293 (13)0.0189 (12)0.0039 (10)0.0060 (11)
C510.0267 (12)0.0386 (14)0.0324 (13)0.0138 (11)0.0001 (10)0.0004 (11)
C520.0319 (16)0.103 (3)0.0394 (17)0.0342 (19)0.0013 (13)0.0023 (18)
C530.0315 (15)0.103 (3)0.0372 (17)0.0348 (19)0.0004 (12)0.0142 (18)
C540.0307 (15)0.085 (3)0.058 (2)0.0313 (17)0.0011 (14)0.0074 (19)
Cl10.0461 (4)0.0222 (3)0.0219 (3)0.0120 (3)0.0074 (2)0.0068 (2)
O50.0238 (8)0.0374 (10)0.0280 (9)0.0173 (8)0.0029 (7)0.0035 (7)
P10.0163 (2)0.0242 (3)0.0155 (2)0.0103 (2)0.00044 (19)0.0045 (2)
P20.0187 (3)0.0258 (3)0.0154 (2)0.0122 (2)0.00188 (19)0.0060 (2)
Ru10.01962 (9)0.02068 (9)0.01352 (9)0.00713 (7)0.00051 (6)0.00354 (6)
O60.020 (3)0.164 (10)0.083 (6)0.036 (4)0.014 (3)0.090 (6)
Geometric parameters (Å, º) top
C1A—O2A1.245 (5)C24—C251.385 (3)
C1A—O1A1.277 (5)C24—H240.95
C1A—C2A1.472 (5)C25—C261.387 (3)
O1A—Ru12.134 (4)C25—H250.95
N1A—C2A1.39C26—C271.392 (3)
N1A—C6A1.39C26—H260.95
N1A—Ru12.050 (3)C27—H270.95
C2A—C3A1.39C28—C291.392 (4)
C3A—C4A1.39C28—C331.394 (4)
C3A—H3A0.95C28—P21.833 (2)
C4A—C5A1.39C29—C301.402 (4)
C4A—H4A0.95C29—H290.95
C5A—C6A1.39C30—C311.368 (6)
C5A—C7A1.510 (5)C30—H300.95
C6A—H6A0.95C31—C321.371 (6)
C7A—O4A1.249 (6)C31—H310.95
C7A—O3A1.309 (7)C32—C331.401 (4)
O3A—H3A10.84C32—H320.95
C1B—O2B1.241 (9)C33—H330.95
C1B—O1B1.268 (9)C34—C351.392 (3)
C1B—C2B1.444 (9)C34—C391.401 (3)
O1B—Ru12.119 (8)C34—P21.820 (2)
N1B—C2B1.39C35—C361.387 (3)
N1B—C6B1.39C35—H350.95
N1B—Ru12.239 (6)C36—C371.387 (4)
C2B—C3B1.39C36—H360.95
C3B—C4B1.39C37—C381.383 (4)
C3B—H3B0.95C37—H370.95
C4B—C5B1.39C38—C391.382 (4)
C4B—H4B0.95C38—H380.95
C5B—C6B1.39C39—H390.95
C5B—C7B1.511 (9)C40—C411.393 (3)
C6B—H6B0.95C40—C451.403 (3)
C7B—O3B1.254 (13)C40—P21.825 (2)
C7B—O4B1.280 (11)C41—C421.397 (3)
O3B—H3B10.84C41—H410.95
C8—O51.147 (3)C42—C431.387 (4)
C8—Ru11.831 (2)C42—H420.95
C10—C111.389 (3)C43—C441.387 (4)
C10—C151.394 (3)C43—H430.95
C10—P11.835 (2)C44—C451.385 (3)
C11—C121.392 (3)C44—H440.95
C11—H110.95C45—H450.95
C12—C131.382 (4)C46—C511.381 (4)
C12—H120.95C46—C471.384 (4)
C13—C141.376 (4)C46—H460.95
C13—H130.95C47—C481.378 (4)
C14—C151.391 (3)C47—H470.95
C14—H140.95C48—C491.381 (4)
C15—H150.95C48—H480.95
C16—C211.400 (3)C49—C501.390 (4)
C16—C171.401 (3)C49—H490.95
C16—P11.835 (2)C50—C511.382 (4)
C17—C191.388 (4)C50—H500.95
C17—H170.95C51—H510.95
C18—C201.385 (4)C52—C531.364 (6)
C18—C191.389 (4)C52—C54i1.394 (5)
C18—H180.95C52—H520.95
C19—H190.95C53—C541.380 (6)
C20—C211.389 (4)C53—H530.95
C20—H200.95C54—C52i1.394 (5)
C21—H210.95C54—H540.95
C22—C271.393 (3)Cl1—Ru12.4241 (6)
C22—C231.399 (3)P1—Ru12.3668 (6)
C22—P11.830 (2)P2—Ru12.3505 (6)
C23—C241.391 (3)O6—H6C0.8592
C23—H230.95O6—H6D0.8733
O2A—C1A—O1A124.7 (4)C31—C30—C29121.2 (3)
O2A—C1A—C2A118.6 (4)C31—C30—H30119.4
O1A—C1A—C2A116.7 (4)C29—C30—H30119.4
C1A—O1A—Ru1114.9 (3)C30—C31—C32119.8 (3)
C2A—N1A—C6A120.0C30—C31—H31120.1
C2A—N1A—Ru1114.1 (2)C32—C31—H31120.1
C6A—N1A—Ru1125.3 (2)C31—C32—C33120.3 (4)
C3A—C2A—N1A120.0C31—C32—H32119.9
C3A—C2A—C1A124.7 (3)C33—C32—H32119.9
N1A—C2A—C1A115.3 (3)C28—C33—C32120.3 (3)
C2A—C3A—C4A120.0C28—C33—H33119.9
C2A—C3A—H3A120.0C32—C33—H33119.9
C4A—C3A—H3A120.0C35—C34—C39118.6 (2)
C5A—C4A—C3A120.0C35—C34—P2119.53 (17)
C5A—C4A—H4A120.0C39—C34—P2121.7 (2)
C3A—C4A—H4A120.0C36—C35—C34120.6 (2)
C4A—C5A—C6A120.0C36—C35—H35119.7
C4A—C5A—C7A121.9 (3)C34—C35—H35119.7
C6A—C5A—C7A118.0 (3)C37—C36—C35120.2 (3)
C5A—C6A—N1A120.0C37—C36—H36119.9
C5A—C6A—H6A120.0C35—C36—H36119.9
N1A—C6A—H6A120.0C38—C37—C36119.7 (3)
O4A—C7A—O3A127.0 (6)C38—C37—H37120.1
O4A—C7A—C5A116.5 (5)C36—C37—H37120.1
O3A—C7A—C5A116.4 (5)C39—C38—C37120.3 (2)
O2B—C1B—O1B125.4 (8)C39—C38—H38119.8
O2B—C1B—C2B116.3 (8)C37—C38—H38119.8
O1B—C1B—C2B118.3 (8)C38—C39—C34120.5 (3)
C1B—O1B—Ru1120.0 (6)C38—C39—H39119.7
C2B—N1B—C6B120.0C34—C39—H39119.7
C2B—N1B—Ru1113.3 (5)C41—C40—C45118.8 (2)
C6B—N1B—Ru1126.5 (5)C41—C40—P2121.28 (17)
C3B—C2B—N1B120.0C45—C40—P2119.76 (17)
C3B—C2B—C1B125.7 (7)C40—C41—C42120.3 (2)
N1B—C2B—C1B114.2 (7)C40—C41—H41119.9
C2B—C3B—C4B120.0C42—C41—H41119.9
C2B—C3B—H3B120.0C43—C42—C41120.2 (2)
C4B—C3B—H3B120.0C43—C42—H42119.9
C5B—C4B—C3B120.0C41—C42—H42119.9
C5B—C4B—H4B120.0C44—C43—C42119.9 (2)
C3B—C4B—H4B120.0C44—C43—H43120.1
C6B—C5B—C4B120.0C42—C43—H43120.1
C6B—C5B—C7B119.5 (6)C45—C44—C43120.1 (2)
C4B—C5B—C7B120.4 (6)C45—C44—H44120.0
C5B—C6B—N1B120.0C43—C44—H44120.0
C5B—C6B—H6B120.0C44—C45—C40120.7 (2)
N1B—C6B—H6B120.0C44—C45—H45119.6
O3B—C7B—O4B126.7 (13)C40—C45—H45119.6
O3B—C7B—C5B117.6 (11)C51—C46—C47120.1 (3)
O4B—C7B—C5B115.6 (10)C51—C46—H46120.0
C7B—O3B—H3B1109.5C47—C46—H46120.0
O5—C8—Ru1175.34 (19)C48—C47—C46120.4 (3)
C11—C10—C15118.4 (2)C48—C47—H47119.8
C11—C10—P1122.36 (17)C46—C47—H47119.8
C15—C10—P1118.79 (17)C47—C48—C49119.8 (3)
C10—C11—C12120.5 (2)C47—C48—H48120.1
C10—C11—H11119.7C49—C48—H48120.1
C12—C11—H11119.7C48—C49—C50119.9 (3)
C13—C12—C11120.4 (2)C48—C49—H49120.1
C13—C12—H12119.8C50—C49—H49120.1
C11—C12—H12119.8C51—C50—C49120.2 (3)
C14—C13—C12119.8 (2)C51—C50—H50119.9
C14—C13—H13120.1C49—C50—H50119.9
C12—C13—H13120.1C46—C51—C50119.6 (3)
C13—C14—C15120.0 (2)C46—C51—H51120.2
C13—C14—H14120.0C50—C51—H51120.2
C15—C14—H14120.0C53—C52—C54i120.3 (4)
C14—C15—C10120.9 (2)C53—C52—H52119.9
C14—C15—H15119.6C54i—C52—H52119.9
C10—C15—H15119.6C52—C53—C54120.1 (3)
C21—C16—C17118.5 (2)C52—C53—H53119.9
C21—C16—P1121.74 (18)C54—C53—H53119.9
C17—C16—P1119.61 (18)C53—C54—C52i119.6 (4)
C19—C17—C16120.6 (2)C53—C54—H54120.2
C19—C17—H17119.7C52i—C54—H54120.2
C16—C17—H17119.7C22—P1—C10102.55 (10)
C20—C18—C19120.0 (3)C22—P1—C16105.87 (10)
C20—C18—H18120.0C10—P1—C1699.54 (10)
C19—C18—H18120.0C22—P1—Ru1113.44 (8)
C17—C19—C18120.1 (2)C10—P1—Ru1114.21 (7)
C17—C19—H19120.0C16—P1—Ru1119.14 (7)
C18—C19—H19120.0C34—P2—C40103.38 (10)
C18—C20—C21120.1 (2)C34—P2—C28103.26 (12)
C18—C20—H20120.0C40—P2—C28104.01 (11)
C21—C20—H20120.0C34—P2—Ru1118.32 (8)
C20—C21—C16120.7 (2)C40—P2—Ru1108.75 (8)
C20—C21—H21119.7C28—P2—Ru1117.39 (8)
C16—C21—H21119.7C8—Ru1—N1A97.39 (15)
C27—C22—C23118.9 (2)C8—Ru1—O1B165.74 (19)
C27—C22—P1117.56 (17)C8—Ru1—O1A172.39 (13)
C23—C22—P1123.53 (18)N1A—Ru1—O1A78.48 (16)
C24—C23—C22120.4 (2)C8—Ru1—N1B91.8 (3)
C24—C23—H23119.8O1B—Ru1—N1B73.9 (3)
C22—C23—H23119.8C8—Ru1—P291.50 (7)
C25—C24—C23120.2 (2)N1A—Ru1—P290.9 (2)
C25—C24—H24119.9O1B—Ru1—P289.2 (2)
C23—C24—H24119.9O1A—Ru1—P282.24 (10)
C24—C25—C26119.8 (2)N1B—Ru1—P292.0 (4)
C24—C25—H25120.1C8—Ru1—P189.74 (7)
C26—C25—H25120.1N1A—Ru1—P1166.90 (19)
C25—C26—C27120.3 (2)O1B—Ru1—P1104.2 (2)
C25—C26—H26119.9O1A—Ru1—P195.57 (9)
C27—C26—H26119.9N1B—Ru1—P1167.9 (4)
C26—C27—C22120.4 (2)P2—Ru1—P199.94 (2)
C26—C27—H27119.8C8—Ru1—Cl196.73 (7)
C22—C27—H27119.8N1A—Ru1—Cl180.5 (2)
C29—C28—C33119.0 (3)O1B—Ru1—Cl180.9 (2)
C29—C28—P2120.0 (2)O1A—Ru1—Cl188.93 (10)
C33—C28—P2120.9 (2)N1B—Ru1—Cl180.1 (4)
C28—C29—C30119.4 (3)P2—Ru1—Cl1168.75 (2)
C28—C29—H29120.3P1—Ru1—Cl187.79 (2)
C30—C29—H29120.3H6C—O6—H6D97.0
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3B—H3B1···O2Bii0.842.253.07 (2)165
O3A—H3A1···O2Aii0.841.912.747 (10)173
O6—H6C···O4B0.861.872.706 (11)165
O6—H6D···O2Biii0.871.932.802 (12)177
O6—H6D···O2Aiii0.871.832.648 (9)156
Symmetry codes: (ii) x+1, y, z; (iii) x+2, y, z+1.
 

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