Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008214/cv6463sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008214/cv6463Isup2.hkl |
CCDC reference: 270284
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.040
- wR factor = 0.083
- Data-to-parameter ratio = 18.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT431_ALERT_2_B Short Inter HL..A Contact Cl3' .. Cl3' .. 3.09 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.92 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C45 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 43.00 Perc. PLAT742_ALERT_1_C Angle Calc 67.28(6), Rep 67.30 ...... Missing su N3 -RU1 -S2 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H Cl3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C45 H37 Cl3 N4 P2 Ru1 S2 Atom count from _chemical_formula_moiety:C1 H1 Cl3
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SHELXTL (Sheldrick, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Ru(C4H3N2S)2(C18H15P)2]·CHCl3 | F(000) = 1968 |
Mr = 967.27 | Dx = 1.465 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 11.7340 (19) Å | Cell parameters from 12257 reflections |
b = 10.3824 (17) Å | θ = 1–27.5° |
c = 36.162 (6) Å | µ = 0.75 mm−1 |
β = 95.382 (3)° | T = 294 K |
V = 4386.1 (12) Å3 | Prism, yellow |
Z = 4 | 0.38 × 0.24 × 0.22 mm |
Bruker SMART CCD area-detector diffractometer | 10086 independent reflections |
Radiation source: fine-focus sealed tube | 6790 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.044 |
φ and ω scans | θmax = 27.6°, θmin = 2.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −14→15 |
Tmin = 0.765, Tmax = 0.853 | k = −13→13 |
29059 measured reflections | l = −47→43 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.03P)2] where P = (Fo2 + 2Fc2)/3 |
10086 reflections | (Δ/σ)max = 0.001 |
540 parameters | Δρmax = 0.58 e Å−3 |
9 restraints | Δρmin = −0.62 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ru1 | 0.650698 (19) | 0.12698 (2) | 0.353996 (6) | 0.02883 (7) | |
S1 | 0.66831 (7) | −0.09107 (6) | 0.33029 (2) | 0.03853 (19) | |
S2 | 0.72586 (7) | 0.34232 (7) | 0.36783 (2) | 0.0420 (2) | |
P1 | 0.48347 (6) | 0.15768 (6) | 0.31538 (2) | 0.03121 (17) | |
P2 | 0.57429 (7) | 0.09746 (7) | 0.41056 (2) | 0.03425 (18) | |
N1 | 0.74155 (18) | 0.1197 (2) | 0.30651 (6) | 0.0315 (5) | |
N2 | 0.7940 (2) | −0.0596 (2) | 0.27121 (8) | 0.0532 (7) | |
N3 | 0.81737 (19) | 0.1243 (2) | 0.38143 (6) | 0.0345 (5) | |
N4 | 0.9454 (2) | 0.2973 (3) | 0.39682 (8) | 0.0540 (7) | |
C1 | 0.7428 (2) | −0.0086 (3) | 0.29885 (8) | 0.0359 (7) | |
C2 | 0.8468 (3) | 0.0231 (3) | 0.25016 (10) | 0.0598 (10) | |
H2B | 0.8826 | −0.0095 | 0.2303 | 0.072* | |
C3 | 0.8508 (3) | 0.1538 (3) | 0.25637 (9) | 0.0511 (8) | |
H3A | 0.8888 | 0.2087 | 0.2413 | 0.061* | |
C4 | 0.7967 (2) | 0.1997 (3) | 0.28558 (8) | 0.0407 (7) | |
H4B | 0.7984 | 0.2874 | 0.2908 | 0.049* | |
C5 | 0.8433 (2) | 0.2515 (3) | 0.38359 (8) | 0.0369 (7) | |
C6 | 1.0217 (3) | 0.2106 (4) | 0.40946 (10) | 0.0621 (10) | |
H6A | 1.0928 | 0.2397 | 0.4196 | 0.075* | |
C7 | 1.0025 (3) | 0.0796 (4) | 0.40853 (9) | 0.0541 (9) | |
H7A | 1.0586 | 0.0213 | 0.4175 | 0.065* | |
C8 | 0.8968 (3) | 0.0395 (3) | 0.39379 (8) | 0.0437 (8) | |
H8A | 0.8803 | −0.0481 | 0.3924 | 0.052* | |
C9 | 0.4364 (2) | 0.3250 (3) | 0.30488 (8) | 0.0335 (7) | |
C10 | 0.4698 (3) | 0.4254 (3) | 0.32907 (8) | 0.0417 (7) | |
H10A | 0.5155 | 0.4081 | 0.3509 | 0.050* | |
C11 | 0.4357 (3) | 0.5505 (3) | 0.32094 (10) | 0.0553 (9) | |
H11A | 0.4586 | 0.6168 | 0.3373 | 0.066* | |
C12 | 0.3677 (3) | 0.5772 (3) | 0.28869 (10) | 0.0587 (10) | |
H12A | 0.3455 | 0.6616 | 0.2831 | 0.070* | |
C13 | 0.3331 (3) | 0.4798 (3) | 0.26495 (9) | 0.0513 (9) | |
H13A | 0.2865 | 0.4980 | 0.2434 | 0.062* | |
C14 | 0.3664 (2) | 0.3549 (3) | 0.27261 (8) | 0.0440 (8) | |
H14A | 0.3420 | 0.2896 | 0.2561 | 0.053* | |
C15 | 0.3492 (2) | 0.0782 (3) | 0.32581 (7) | 0.0345 (7) | |
C16 | 0.2440 (3) | 0.1401 (3) | 0.32337 (8) | 0.0442 (8) | |
H16A | 0.2401 | 0.2276 | 0.3179 | 0.053* | |
C17 | 0.1453 (3) | 0.0740 (4) | 0.32894 (10) | 0.0573 (9) | |
H17A | 0.0755 | 0.1171 | 0.3272 | 0.069* | |
C18 | 0.1495 (3) | −0.0554 (4) | 0.33703 (10) | 0.0628 (10) | |
H18A | 0.0825 | −0.1001 | 0.3403 | 0.075* | |
C19 | 0.2527 (3) | −0.1182 (3) | 0.34028 (9) | 0.0550 (9) | |
H19A | 0.2559 | −0.2055 | 0.3460 | 0.066* | |
C20 | 0.3525 (3) | −0.0517 (3) | 0.33501 (8) | 0.0436 (8) | |
H20A | 0.4223 | −0.0946 | 0.3377 | 0.052* | |
C21 | 0.4965 (2) | 0.0986 (3) | 0.26757 (8) | 0.0344 (7) | |
C22 | 0.4600 (3) | −0.0233 (3) | 0.25540 (9) | 0.0431 (8) | |
H22A | 0.4247 | −0.0776 | 0.2713 | 0.052* | |
C23 | 0.4758 (3) | −0.0637 (3) | 0.22002 (10) | 0.0553 (9) | |
H23A | 0.4503 | −0.1450 | 0.2122 | 0.066* | |
C24 | 0.5286 (3) | 0.0137 (4) | 0.19599 (10) | 0.0644 (10) | |
H24A | 0.5385 | −0.0144 | 0.1721 | 0.077* | |
C25 | 0.5665 (3) | 0.1335 (4) | 0.20791 (9) | 0.0616 (10) | |
H25A | 0.6030 | 0.1868 | 0.1920 | 0.074* | |
C26 | 0.5507 (3) | 0.1746 (3) | 0.24309 (9) | 0.0462 (8) | |
H26A | 0.5770 | 0.2557 | 0.2507 | 0.055* | |
C27 | 0.6889 (3) | 0.0987 (3) | 0.44922 (8) | 0.0393 (7) | |
C28 | 0.7296 (3) | −0.0098 (3) | 0.46824 (9) | 0.0525 (9) | |
H28A | 0.6945 | −0.0889 | 0.4630 | 0.063* | |
C29 | 0.8221 (3) | −0.0022 (4) | 0.49496 (10) | 0.0683 (11) | |
H29A | 0.8484 | −0.0763 | 0.5075 | 0.082* | |
C30 | 0.8749 (3) | 0.1126 (4) | 0.50307 (10) | 0.0707 (11) | |
H30A | 0.9377 | 0.1167 | 0.5207 | 0.085* | |
C31 | 0.8353 (3) | 0.2214 (4) | 0.48517 (9) | 0.0616 (10) | |
H31A | 0.8708 | 0.3000 | 0.4908 | 0.074* | |
C32 | 0.7421 (3) | 0.2156 (3) | 0.45854 (8) | 0.0485 (8) | |
H32A | 0.7149 | 0.2907 | 0.4468 | 0.058* | |
C33 | 0.4723 (2) | 0.2103 (3) | 0.42938 (8) | 0.0386 (7) | |
C34 | 0.4688 (3) | 0.2292 (3) | 0.46719 (9) | 0.0583 (9) | |
H34A | 0.5211 | 0.1869 | 0.4839 | 0.070* | |
C35 | 0.3886 (3) | 0.3100 (4) | 0.48024 (10) | 0.0681 (11) | |
H35A | 0.3874 | 0.3221 | 0.5057 | 0.082* | |
C36 | 0.3103 (3) | 0.3730 (3) | 0.45605 (10) | 0.0576 (9) | |
H36A | 0.2560 | 0.4270 | 0.4650 | 0.069* | |
C37 | 0.3128 (3) | 0.3556 (3) | 0.41881 (10) | 0.0514 (8) | |
H37A | 0.2605 | 0.3985 | 0.4022 | 0.062* | |
C38 | 0.3933 (3) | 0.2741 (3) | 0.40563 (9) | 0.0418 (7) | |
H38A | 0.3939 | 0.2624 | 0.3802 | 0.050* | |
C39 | 0.5048 (3) | −0.0583 (3) | 0.41785 (8) | 0.0434 (8) | |
C40 | 0.4000 (3) | −0.0698 (4) | 0.43216 (9) | 0.0605 (10) | |
H40A | 0.3606 | 0.0035 | 0.4385 | 0.073* | |
C41 | 0.3540 (4) | −0.1908 (5) | 0.43693 (12) | 0.0943 (16) | |
H41A | 0.2836 | −0.1982 | 0.4466 | 0.113* | |
C42 | 0.4101 (5) | −0.2988 (5) | 0.42777 (12) | 0.0981 (18) | |
H42A | 0.3777 | −0.3794 | 0.4310 | 0.118* | |
C43 | 0.5139 (4) | −0.2894 (4) | 0.41390 (10) | 0.0782 (13) | |
H43A | 0.5532 | −0.3634 | 0.4081 | 0.094* | |
C44 | 0.5609 (3) | −0.1691 (3) | 0.40844 (9) | 0.0543 (9) | |
H44A | 0.6307 | −0.1628 | 0.3984 | 0.065* | |
C45 | 0.0728 (3) | 1.4062 (4) | 0.58197 (10) | 0.0780 (13) | |
H45 | 0.0798 | 1.4974 | 0.5888 | 0.094* | |
Cl1 | 0.16200 (13) | 1.31538 (12) | 0.61405 (4) | 0.0827 (5) | 0.834 (3) |
Cl2 | −0.0687 (2) | 1.3589 (4) | 0.58408 (14) | 0.1433 (13) | 0.834 (3) |
Cl3 | 0.1205 (3) | 1.3860 (2) | 0.53789 (5) | 0.1431 (9) | 0.834 (3) |
Cl1' | 0.1737 (11) | 1.3114 (12) | 0.5769 (5) | 0.230 (6) | 0.166 (3) |
Cl2' | −0.0337 (11) | 1.3200 (19) | 0.5931 (6) | 0.149 (8) | 0.166 (3) |
Cl3' | 0.0278 (11) | 1.4522 (10) | 0.5403 (2) | 0.143 (4) | 0.166 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.03168 (13) | 0.02514 (11) | 0.02908 (12) | −0.00258 (10) | −0.00023 (9) | 0.00045 (10) |
S1 | 0.0473 (5) | 0.0272 (4) | 0.0411 (5) | −0.0022 (3) | 0.0039 (4) | 0.0011 (3) |
S2 | 0.0466 (5) | 0.0296 (4) | 0.0484 (5) | −0.0040 (3) | −0.0020 (4) | −0.0021 (3) |
P1 | 0.0346 (4) | 0.0307 (4) | 0.0278 (4) | −0.0020 (3) | −0.0002 (3) | −0.0007 (3) |
P2 | 0.0377 (4) | 0.0352 (4) | 0.0292 (4) | −0.0047 (3) | −0.0001 (3) | 0.0017 (3) |
N1 | 0.0323 (13) | 0.0303 (12) | 0.0321 (13) | −0.0020 (11) | 0.0042 (10) | 0.0007 (10) |
N2 | 0.066 (2) | 0.0398 (15) | 0.0575 (19) | 0.0030 (14) | 0.0251 (15) | −0.0083 (13) |
N3 | 0.0312 (13) | 0.0367 (13) | 0.0349 (14) | −0.0041 (12) | −0.0012 (10) | 0.0028 (11) |
N4 | 0.0424 (17) | 0.0528 (17) | 0.065 (2) | −0.0154 (14) | −0.0056 (14) | −0.0039 (14) |
C1 | 0.0359 (17) | 0.0336 (16) | 0.0380 (18) | 0.0017 (13) | 0.0026 (14) | −0.0010 (13) |
C2 | 0.065 (2) | 0.057 (2) | 0.062 (2) | 0.0063 (19) | 0.0305 (19) | −0.0075 (18) |
C3 | 0.054 (2) | 0.051 (2) | 0.051 (2) | −0.0018 (17) | 0.0218 (17) | 0.0058 (16) |
C4 | 0.0441 (19) | 0.0341 (16) | 0.044 (2) | −0.0012 (14) | 0.0040 (15) | 0.0027 (14) |
C5 | 0.0398 (18) | 0.0376 (17) | 0.0329 (17) | −0.0089 (14) | 0.0017 (13) | −0.0030 (13) |
C6 | 0.035 (2) | 0.083 (3) | 0.066 (3) | −0.013 (2) | −0.0083 (18) | −0.004 (2) |
C7 | 0.038 (2) | 0.070 (2) | 0.053 (2) | 0.0072 (18) | −0.0040 (16) | 0.0037 (17) |
C8 | 0.0435 (19) | 0.0440 (18) | 0.043 (2) | 0.0016 (16) | 0.0028 (15) | 0.0036 (14) |
C9 | 0.0347 (16) | 0.0343 (15) | 0.0315 (16) | 0.0040 (13) | 0.0026 (13) | 0.0036 (12) |
C10 | 0.049 (2) | 0.0390 (17) | 0.0356 (18) | 0.0064 (15) | −0.0028 (14) | 0.0016 (13) |
C11 | 0.074 (3) | 0.0344 (18) | 0.056 (2) | 0.0104 (17) | 0.0016 (19) | −0.0057 (15) |
C12 | 0.065 (2) | 0.044 (2) | 0.067 (3) | 0.0189 (18) | 0.004 (2) | 0.0116 (18) |
C13 | 0.049 (2) | 0.061 (2) | 0.043 (2) | 0.0142 (17) | −0.0024 (16) | 0.0145 (17) |
C14 | 0.0439 (18) | 0.0481 (19) | 0.0388 (18) | 0.0038 (15) | −0.0024 (14) | 0.0040 (14) |
C15 | 0.0386 (17) | 0.0380 (16) | 0.0262 (16) | −0.0079 (14) | −0.0006 (13) | −0.0035 (12) |
C16 | 0.0457 (19) | 0.0479 (19) | 0.0389 (18) | −0.0043 (16) | 0.0040 (14) | −0.0027 (14) |
C17 | 0.041 (2) | 0.074 (3) | 0.057 (2) | −0.0034 (19) | 0.0084 (17) | −0.0030 (19) |
C18 | 0.051 (2) | 0.078 (3) | 0.061 (2) | −0.024 (2) | 0.0161 (19) | −0.004 (2) |
C19 | 0.067 (2) | 0.050 (2) | 0.049 (2) | −0.017 (2) | 0.0084 (17) | 0.0039 (16) |
C20 | 0.0424 (19) | 0.051 (2) | 0.0373 (19) | −0.0051 (16) | 0.0039 (14) | 0.0022 (14) |
C21 | 0.0307 (16) | 0.0419 (17) | 0.0295 (16) | 0.0018 (13) | −0.0031 (12) | −0.0016 (12) |
C22 | 0.0422 (19) | 0.0445 (18) | 0.0421 (19) | −0.0033 (15) | 0.0017 (15) | −0.0058 (14) |
C23 | 0.056 (2) | 0.055 (2) | 0.054 (2) | 0.0012 (18) | 0.0015 (18) | −0.0222 (18) |
C24 | 0.071 (3) | 0.085 (3) | 0.038 (2) | 0.014 (2) | 0.0089 (19) | −0.0166 (19) |
C25 | 0.075 (3) | 0.071 (2) | 0.041 (2) | 0.002 (2) | 0.0174 (18) | 0.0043 (18) |
C26 | 0.054 (2) | 0.0471 (18) | 0.0381 (19) | −0.0019 (16) | 0.0069 (15) | −0.0014 (14) |
C27 | 0.0418 (18) | 0.0501 (19) | 0.0251 (16) | −0.0037 (15) | −0.0008 (13) | 0.0004 (13) |
C28 | 0.060 (2) | 0.055 (2) | 0.041 (2) | 0.0027 (18) | −0.0036 (17) | 0.0053 (16) |
C29 | 0.070 (3) | 0.077 (3) | 0.054 (2) | 0.009 (2) | −0.017 (2) | 0.009 (2) |
C30 | 0.054 (2) | 0.105 (3) | 0.049 (2) | −0.003 (2) | −0.0158 (18) | 0.003 (2) |
C31 | 0.061 (2) | 0.081 (3) | 0.042 (2) | −0.023 (2) | −0.0031 (18) | −0.0050 (19) |
C32 | 0.056 (2) | 0.054 (2) | 0.0345 (19) | −0.0083 (17) | −0.0030 (15) | 0.0012 (15) |
C33 | 0.0409 (18) | 0.0415 (17) | 0.0335 (18) | −0.0055 (14) | 0.0039 (14) | −0.0001 (13) |
C34 | 0.067 (2) | 0.074 (2) | 0.034 (2) | 0.013 (2) | 0.0060 (17) | 0.0011 (17) |
C35 | 0.081 (3) | 0.083 (3) | 0.042 (2) | 0.012 (2) | 0.018 (2) | −0.0087 (19) |
C36 | 0.059 (2) | 0.055 (2) | 0.062 (2) | 0.0046 (19) | 0.0215 (19) | −0.0069 (19) |
C37 | 0.053 (2) | 0.047 (2) | 0.055 (2) | 0.0036 (17) | 0.0062 (17) | 0.0041 (16) |
C38 | 0.0466 (19) | 0.0425 (17) | 0.0366 (18) | −0.0012 (15) | 0.0048 (14) | −0.0017 (14) |
C39 | 0.057 (2) | 0.0435 (18) | 0.0291 (17) | −0.0167 (16) | 0.0022 (15) | 0.0019 (13) |
C40 | 0.064 (2) | 0.067 (2) | 0.051 (2) | −0.025 (2) | 0.0094 (19) | −0.0025 (18) |
C41 | 0.112 (4) | 0.106 (4) | 0.068 (3) | −0.073 (3) | 0.023 (3) | 0.002 (3) |
C42 | 0.164 (5) | 0.067 (3) | 0.063 (3) | −0.071 (3) | 0.010 (3) | 0.002 (2) |
C43 | 0.140 (4) | 0.045 (2) | 0.047 (2) | −0.019 (3) | −0.002 (3) | 0.0037 (17) |
C44 | 0.082 (3) | 0.0420 (19) | 0.039 (2) | −0.0138 (18) | 0.0073 (17) | 0.0046 (15) |
C45 | 0.101 (3) | 0.051 (2) | 0.079 (3) | 0.006 (2) | −0.007 (3) | −0.006 (2) |
Cl1 | 0.1070 (11) | 0.0606 (8) | 0.0796 (11) | 0.0110 (7) | 0.0032 (8) | 0.0014 (7) |
Cl2 | 0.0802 (12) | 0.151 (3) | 0.193 (3) | −0.0026 (15) | −0.0182 (15) | −0.060 (2) |
Cl3 | 0.194 (2) | 0.159 (2) | 0.0792 (13) | −0.0079 (17) | 0.0306 (14) | 0.0029 (12) |
Cl1' | 0.231 (15) | 0.172 (12) | 0.287 (12) | 0.088 (11) | 0.031 (15) | −0.011 (13) |
Cl2' | 0.167 (16) | 0.119 (11) | 0.170 (15) | −0.065 (13) | 0.066 (14) | −0.008 (8) |
Cl3' | 0.171 (9) | 0.132 (9) | 0.124 (8) | −0.078 (7) | 0.004 (8) | −0.032 (7) |
Ru1—N1 | 2.106 (2) | C20—H20A | 0.9300 |
Ru1—N3 | 2.109 (2) | C21—C26 | 1.384 (4) |
Ru1—P1 | 2.3212 (8) | C21—C22 | 1.394 (4) |
Ru1—P2 | 2.3294 (9) | C22—C23 | 1.376 (4) |
Ru1—S1 | 2.4366 (7) | C22—H22A | 0.9300 |
Ru1—S2 | 2.4378 (7) | C23—C24 | 1.373 (5) |
S1—C1 | 1.725 (3) | C23—H23A | 0.9300 |
S2—C5 | 1.722 (3) | C24—C25 | 1.377 (5) |
P1—C15 | 1.848 (3) | C24—H24A | 0.9300 |
P1—C9 | 1.852 (3) | C25—C26 | 1.371 (4) |
P1—C21 | 1.854 (3) | C25—H25A | 0.9300 |
P2—C39 | 1.841 (3) | C26—H26A | 0.9300 |
P2—C27 | 1.847 (3) | C27—C28 | 1.381 (4) |
P2—C33 | 1.849 (3) | C27—C32 | 1.391 (4) |
N1—C4 | 1.332 (3) | C28—C29 | 1.386 (4) |
N1—C1 | 1.360 (3) | C28—H28A | 0.9300 |
N2—C1 | 1.324 (4) | C29—C30 | 1.363 (5) |
N2—C2 | 1.338 (4) | C29—H29A | 0.9300 |
N3—C8 | 1.329 (3) | C30—C31 | 1.362 (5) |
N3—C5 | 1.356 (3) | C30—H30A | 0.9300 |
N4—C6 | 1.321 (4) | C31—C32 | 1.389 (4) |
N4—C5 | 1.335 (3) | C31—H31A | 0.9300 |
C2—C3 | 1.376 (4) | C32—H32A | 0.9300 |
C2—H2B | 0.9300 | C33—C38 | 1.373 (4) |
C3—C4 | 1.368 (4) | C33—C34 | 1.386 (4) |
C3—H3A | 0.9300 | C34—C35 | 1.377 (5) |
C4—H4B | 0.9300 | C34—H34A | 0.9300 |
C6—C7 | 1.379 (5) | C35—C36 | 1.373 (5) |
C6—H6A | 0.9300 | C35—H35A | 0.9300 |
C7—C8 | 1.368 (4) | C36—C37 | 1.362 (4) |
C7—H7A | 0.9300 | C36—H36A | 0.9300 |
C8—H8A | 0.9300 | C37—C38 | 1.386 (4) |
C9—C10 | 1.393 (4) | C37—H37A | 0.9300 |
C9—C14 | 1.398 (4) | C38—H38A | 0.9300 |
C10—C11 | 1.382 (4) | C39—C44 | 1.383 (4) |
C10—H10A | 0.9300 | C39—C40 | 1.383 (4) |
C11—C12 | 1.378 (4) | C40—C41 | 1.385 (5) |
C11—H11A | 0.9300 | C40—H40A | 0.9300 |
C12—C13 | 1.364 (4) | C41—C42 | 1.357 (7) |
C12—H12A | 0.9300 | C41—H41A | 0.9300 |
C13—C14 | 1.374 (4) | C42—C43 | 1.364 (6) |
C13—H13A | 0.9300 | C42—H42A | 0.9300 |
C14—H14A | 0.9300 | C43—C44 | 1.386 (5) |
C15—C20 | 1.388 (4) | C43—H43A | 0.9300 |
C15—C16 | 1.387 (4) | C44—H44A | 0.9300 |
C16—C17 | 1.377 (4) | C45—Cl1' | 1.564 (8) |
C16—H16A | 0.9300 | C45—Cl3' | 1.620 (8) |
C17—C18 | 1.375 (5) | C45—Cl2' | 1.618 (9) |
C17—H17A | 0.9300 | C45—Cl2 | 1.740 (4) |
C18—C19 | 1.371 (5) | C45—Cl1 | 1.762 (4) |
C18—H18A | 0.9300 | C45—Cl3 | 1.751 (4) |
C19—C20 | 1.387 (4) | C45—H45 | 0.9800 |
C19—H19A | 0.9300 | ||
N1—Ru1—N3 | 82.25 (9) | C19—C18—C17 | 119.8 (3) |
N1—Ru1—P1 | 88.76 (6) | C19—C18—H18A | 120.1 |
N3—Ru1—P1 | 168.33 (6) | C17—C18—H18A | 120.1 |
N1—Ru1—P2 | 167.75 (5) | C18—C19—C20 | 120.1 (3) |
N3—Ru1—P2 | 90.09 (6) | C18—C19—H19A | 120.0 |
N1—Ru1—S2 | 89.96 (5) | C20—C19—H19A | 120.0 |
N3—Ru1—S2 | 67.2995) | C15—C20—C19 | 120.8 (3) |
S1—Ru1—S2 | 152.05 (3) | C15—C20—H20A | 119.6 |
P1—Ru1—P2 | 99.96 (3) | C19—C20—H20A | 119.6 |
N1—Ru1—S1 | 67.24 (5) | C26—C21—C22 | 117.5 (3) |
N3—Ru1—S1 | 92.76 (5) | C26—C21—P1 | 119.4 (2) |
P1—Ru1—S1 | 90.60 (2) | C22—C21—P1 | 123.0 (2) |
P2—Ru1—S1 | 103.84 (2) | C23—C22—C21 | 120.4 (3) |
P1—Ru1—S2 | 105.46 (2) | C23—C22—H22A | 119.8 |
P2—Ru1—S2 | 95.87 (2) | C21—C22—H22A | 119.8 |
C1—S1—Ru1 | 80.53 (10) | C24—C23—C22 | 121.2 (3) |
C5—S2—Ru1 | 80.14 (10) | C24—C23—H23A | 119.4 |
C15—P1—C9 | 102.54 (13) | C22—C23—H23A | 119.4 |
C15—P1—C21 | 100.88 (12) | C23—C24—C25 | 118.9 (3) |
C9—P1—C21 | 99.70 (12) | C23—C24—H24A | 120.6 |
C15—P1—Ru1 | 120.30 (9) | C25—C24—H24A | 120.6 |
C9—P1—Ru1 | 118.12 (9) | C26—C25—C24 | 120.2 (3) |
C21—P1—Ru1 | 112.11 (9) | C26—C25—H25A | 119.9 |
C39—P2—C27 | 101.45 (13) | C24—C25—H25A | 119.9 |
C39—P2—C33 | 101.14 (14) | C25—C26—C21 | 121.8 (3) |
C27—P2—C33 | 99.66 (13) | C25—C26—H26A | 119.1 |
C39—P2—Ru1 | 116.95 (10) | C21—C26—H26A | 119.1 |
C27—P2—Ru1 | 110.53 (10) | C28—C27—C32 | 117.7 (3) |
C33—P2—Ru1 | 123.74 (10) | C28—C27—P2 | 124.3 (2) |
C4—N1—C1 | 118.7 (2) | C32—C27—P2 | 117.9 (2) |
C4—N1—Ru1 | 138.7 (2) | C27—C28—C29 | 120.8 (3) |
C1—N1—Ru1 | 102.54 (17) | C27—C28—H28A | 119.6 |
C1—N2—C2 | 116.1 (3) | C29—C28—H28A | 119.6 |
C8—N3—C5 | 118.6 (2) | C30—C29—C28 | 120.7 (3) |
C8—N3—Ru1 | 139.2 (2) | C30—C29—H29A | 119.7 |
C5—N3—Ru1 | 101.99 (17) | C28—C29—H29A | 119.7 |
C6—N4—C5 | 115.9 (3) | C31—C30—C29 | 119.7 (3) |
N2—C1—N1 | 124.0 (3) | C31—C30—H30A | 120.1 |
N2—C1—S1 | 126.3 (2) | C29—C30—H30A | 120.1 |
N1—C1—S1 | 109.6 (2) | C30—C31—C32 | 120.3 (3) |
N2—C2—C3 | 123.4 (3) | C30—C31—H31A | 119.8 |
N2—C2—H2B | 118.3 | C32—C31—H31A | 119.8 |
C3—C2—H2B | 118.3 | C31—C32—C27 | 120.8 (3) |
C4—C3—C2 | 117.3 (3) | C31—C32—H32A | 119.6 |
C4—C3—H3A | 121.4 | C27—C32—H32A | 119.6 |
C2—C3—H3A | 121.4 | C38—C33—C34 | 117.9 (3) |
N1—C4—C3 | 120.4 (3) | C38—C33—P2 | 119.8 (2) |
N1—C4—H4B | 119.8 | C34—C33—P2 | 122.2 (2) |
C3—C4—H4B | 119.8 | C35—C34—C33 | 120.6 (3) |
N4—C5—N3 | 123.8 (3) | C35—C34—H34A | 119.7 |
N4—C5—S2 | 125.9 (2) | C33—C34—H34A | 119.7 |
N3—C5—S2 | 110.2 (2) | C36—C35—C34 | 120.6 (3) |
N4—C6—C7 | 124.1 (3) | C36—C35—H35A | 119.7 |
N4—C6—H6A | 118.0 | C34—C35—H35A | 119.7 |
C7—C6—H6A | 118.0 | C37—C36—C35 | 119.5 (3) |
C8—C7—C6 | 116.7 (3) | C37—C36—H36A | 120.3 |
C8—C7—H7A | 121.6 | C35—C36—H36A | 120.3 |
C6—C7—H7A | 121.6 | C36—C37—C38 | 119.9 (3) |
N3—C8—C7 | 120.8 (3) | C36—C37—H37A | 120.0 |
N3—C8—H8A | 119.6 | C38—C37—H37A | 120.0 |
C7—C8—H8A | 119.6 | C33—C38—C37 | 121.4 (3) |
C10—C9—C14 | 117.8 (3) | C33—C38—H38A | 119.3 |
C10—C9—P1 | 120.8 (2) | C37—C38—H38A | 119.3 |
C14—C9—P1 | 121.3 (2) | C44—C39—C40 | 118.7 (3) |
C11—C10—C9 | 120.7 (3) | C44—C39—P2 | 117.9 (3) |
C11—C10—H10A | 119.6 | C40—C39—P2 | 123.4 (3) |
C9—C10—H10A | 119.6 | C39—C40—C41 | 119.7 (4) |
C12—C11—C10 | 120.1 (3) | C39—C40—H40A | 120.2 |
C12—C11—H11A | 119.9 | C41—C40—H40A | 120.2 |
C10—C11—H11A | 119.9 | C42—C41—C40 | 121.1 (4) |
C13—C12—C11 | 119.9 (3) | C42—C41—H41A | 119.5 |
C13—C12—H12A | 120.1 | C40—C41—H41A | 119.5 |
C11—C12—H12A | 120.1 | C41—C42—C43 | 120.0 (4) |
C12—C13—C14 | 120.7 (3) | C41—C42—H42A | 120.0 |
C12—C13—H13A | 119.6 | C43—C42—H42A | 120.0 |
C14—C13—H13A | 119.6 | C42—C43—C44 | 119.8 (4) |
C13—C14—C9 | 120.7 (3) | C42—C43—H43A | 120.1 |
C13—C14—H14A | 119.6 | C44—C43—H43A | 120.1 |
C9—C14—H14A | 119.6 | C39—C44—C43 | 120.6 (4) |
C20—C15—C16 | 118.0 (3) | C39—C44—H44A | 119.7 |
C20—C15—P1 | 118.5 (2) | C43—C44—H44A | 119.7 |
C16—C15—P1 | 123.4 (2) | Cl2—C45—Cl1 | 109.3 (2) |
C17—C16—C15 | 121.0 (3) | Cl2—C45—Cl3 | 113.2 (3) |
C17—C16—H16A | 119.5 | Cl1—C45—Cl3 | 108.3 (2) |
C15—C16—H16A | 119.5 | Cl2—C45—H45 | 108.6 |
C18—C17—C16 | 120.2 (3) | Cl1—C45—H45 | 108.6 |
C18—C17—H17A | 119.9 | Cl3—C45—H45 | 108.6 |
C16—C17—H17A | 119.9 | ||
N1—Ru1—S1—C1 | 0.96 (11) | C15—P1—C9—C10 | 110.2 (3) |
N3—Ru1—S1—C1 | −79.46 (11) | C21—P1—C9—C10 | −146.2 (3) |
P1—Ru1—S1—C1 | 89.36 (10) | Ru1—P1—C9—C10 | −24.6 (3) |
P2—Ru1—S1—C1 | −170.22 (9) | C15—P1—C9—C14 | −69.7 (3) |
S2—Ru1—S1—C1 | −36.74 (11) | C21—P1—C9—C14 | 33.8 (3) |
N1—Ru1—S2—C5 | −78.24 (12) | Ru1—P1—C9—C14 | 155.4 (2) |
N3—Ru1—S2—C5 | 3.36 (12) | C14—C9—C10—C11 | −0.9 (5) |
P1—Ru1—S2—C5 | −166.95 (10) | P1—C9—C10—C11 | 179.2 (3) |
P2—Ru1—S2—C5 | 90.99 (10) | C9—C10—C11—C12 | 0.1 (5) |
S1—Ru1—S2—C5 | −43.92 (12) | C10—C11—C12—C13 | 0.7 (6) |
N1—Ru1—P1—C15 | 140.64 (12) | C11—C12—C13—C14 | −0.8 (6) |
P2—Ru1—P1—C15 | −30.76 (11) | C12—C13—C14—C9 | 0.0 (5) |
S1—Ru1—P1—C15 | 73.40 (11) | C10—C9—C14—C13 | 0.8 (5) |
S2—Ru1—P1—C15 | −129.74 (11) | P1—C9—C14—C13 | −179.3 (2) |
N1—Ru1—P1—C9 | −92.67 (12) | C9—P1—C15—C20 | 179.8 (2) |
N3—Ru1—P1—C9 | −53.1 (3) | C21—P1—C15—C20 | 77.2 (2) |
P2—Ru1—P1—C9 | 95.93 (11) | Ru1—P1—C15—C20 | −46.6 (3) |
S1—Ru1—P1—C9 | −159.91 (11) | C9—P1—C15—C16 | 2.7 (3) |
S2—Ru1—P1—C9 | −3.05 (11) | C21—P1—C15—C16 | −99.9 (2) |
N1—Ru1—P1—C21 | 22.39 (11) | Ru1—P1—C15—C16 | 136.3 (2) |
N3—Ru1—P1—C21 | 61.9 (3) | C20—C15—C16—C17 | −1.7 (4) |
P2—Ru1—P1—C21 | −149.01 (10) | P1—C15—C16—C17 | 175.4 (2) |
S1—Ru1—P1—C21 | −44.85 (10) | C15—C16—C17—C18 | −0.1 (5) |
S2—Ru1—P1—C21 | 112.01 (10) | C16—C17—C18—C19 | 1.3 (5) |
N1—Ru1—P2—C39 | −60.4 (3) | C17—C18—C19—C20 | −0.7 (5) |
N3—Ru1—P2—C39 | −111.31 (13) | C16—C15—C20—C19 | 2.3 (4) |
P1—Ru1—P2—C39 | 74.66 (12) | P1—C15—C20—C19 | −175.0 (2) |
S1—Ru1—P2—C39 | −18.46 (12) | C18—C19—C20—C15 | −1.1 (5) |
S2—Ru1—P2—C39 | −178.47 (12) | C15—P1—C21—C26 | 150.4 (2) |
N1—Ru1—P2—C27 | 55.0 (3) | C9—P1—C21—C26 | 45.4 (3) |
N3—Ru1—P2—C27 | 4.05 (12) | Ru1—P1—C21—C26 | −80.4 (2) |
P1—Ru1—P2—C27 | −169.98 (10) | C15—P1—C21—C22 | −33.5 (3) |
S1—Ru1—P2—C27 | 96.90 (10) | C9—P1—C21—C22 | −138.4 (2) |
S2—Ru1—P2—C27 | −63.11 (10) | Ru1—P1—C21—C22 | 95.7 (2) |
N1—Ru1—P2—C33 | 172.7 (3) | C26—C21—C22—C23 | −1.3 (4) |
N3—Ru1—P2—C33 | 121.80 (13) | P1—C21—C22—C23 | −177.5 (2) |
P1—Ru1—P2—C33 | −52.23 (11) | C21—C22—C23—C24 | 0.6 (5) |
S1—Ru1—P2—C33 | −145.35 (11) | C22—C23—C24—C25 | 0.3 (5) |
S2—Ru1—P2—C33 | 54.64 (11) | C23—C24—C25—C26 | −0.6 (5) |
N3—Ru1—N1—C4 | −81.1 (3) | C24—C25—C26—C21 | −0.2 (5) |
P1—Ru1—N1—C4 | 91.5 (3) | C22—C21—C26—C25 | 1.1 (4) |
P2—Ru1—N1—C4 | −132.6 (3) | P1—C21—C26—C25 | 177.5 (3) |
S1—Ru1—N1—C4 | −177.3 (3) | C39—P2—C27—C28 | 19.5 (3) |
S2—Ru1—N1—C4 | −14.0 (3) | C33—P2—C27—C28 | 123.1 (3) |
N3—Ru1—N1—C1 | 95.06 (17) | Ru1—P2—C27—C28 | −105.2 (3) |
P1—Ru1—N1—C1 | −92.41 (16) | C39—P2—C27—C32 | −164.1 (3) |
P2—Ru1—N1—C1 | 43.5 (4) | C33—P2—C27—C32 | −60.5 (3) |
S1—Ru1—N1—C1 | −1.23 (15) | Ru1—P2—C27—C32 | 71.2 (3) |
S2—Ru1—N1—C1 | 162.12 (16) | C32—C27—C28—C29 | −1.6 (5) |
N1—Ru1—N3—C8 | −86.4 (3) | P2—C27—C28—C29 | 174.8 (3) |
P1—Ru1—N3—C8 | −126.4 (3) | C27—C28—C29—C30 | 0.0 (6) |
P2—Ru1—N3—C8 | 84.0 (3) | C28—C29—C30—C31 | 1.1 (6) |
S1—Ru1—N3—C8 | −19.8 (3) | C29—C30—C31—C32 | −0.5 (6) |
S2—Ru1—N3—C8 | −179.7 (3) | C30—C31—C32—C27 | −1.2 (5) |
N1—Ru1—N3—C5 | 88.93 (18) | C28—C27—C32—C31 | 2.2 (5) |
P1—Ru1—N3—C5 | 49.0 (4) | P2—C27—C32—C31 | −174.5 (3) |
P2—Ru1—N3—C5 | −100.62 (17) | C39—P2—C33—C38 | −99.2 (2) |
S1—Ru1—N3—C5 | 155.53 (17) | C27—P2—C33—C38 | 157.0 (2) |
S2—Ru1—N3—C5 | −4.30 (15) | Ru1—P2—C33—C38 | 34.2 (3) |
C2—N2—C1—N1 | 0.0 (5) | C39—P2—C33—C34 | 77.9 (3) |
C2—N2—C1—S1 | 179.9 (2) | C27—P2—C33—C34 | −25.9 (3) |
C4—N1—C1—N2 | −1.3 (4) | Ru1—P2—C33—C34 | −148.7 (2) |
Ru1—N1—C1—N2 | −178.4 (2) | C38—C33—C34—C35 | −0.2 (5) |
C4—N1—C1—S1 | 178.8 (2) | P2—C33—C34—C35 | −177.3 (3) |
Ru1—N1—C1—S1 | 1.7 (2) | C33—C34—C35—C36 | 0.2 (6) |
Ru1—S1—C1—N2 | 178.6 (3) | C34—C35—C36—C37 | −0.4 (6) |
Ru1—S1—C1—N1 | −1.45 (17) | C35—C36—C37—C38 | 0.5 (5) |
C1—N2—C2—C3 | 0.9 (5) | C34—C33—C38—C37 | 0.4 (4) |
N2—C2—C3—C4 | −0.5 (5) | P2—C33—C38—C37 | 177.6 (2) |
C1—N1—C4—C3 | 1.7 (4) | C36—C37—C38—C33 | −0.5 (5) |
Ru1—N1—C4—C3 | 177.4 (2) | C27—P2—C39—C44 | −74.6 (3) |
C2—C3—C4—N1 | −0.8 (5) | C33—P2—C39—C44 | −176.9 (2) |
C6—N4—C5—N3 | −2.5 (5) | Ru1—P2—C39—C44 | 45.7 (3) |
C6—N4—C5—S2 | 176.2 (3) | C27—P2—C39—C40 | 105.5 (3) |
C8—N3—C5—N4 | 1.4 (4) | C33—P2—C39—C40 | 3.1 (3) |
Ru1—N3—C5—N4 | −175.2 (3) | Ru1—P2—C39—C40 | −134.2 (3) |
C8—N3—C5—S2 | −177.5 (2) | C44—C39—C40—C41 | 0.3 (5) |
Ru1—N3—C5—S2 | 6.0 (2) | P2—C39—C40—C41 | −179.7 (3) |
Ru1—S2—C5—N4 | 176.1 (3) | C39—C40—C41—C42 | 0.0 (6) |
Ru1—S2—C5—N3 | −5.14 (18) | C40—C41—C42—C43 | 0.5 (7) |
C5—N4—C6—C7 | 2.1 (5) | C41—C42—C43—C44 | −1.4 (7) |
N4—C6—C7—C8 | −0.7 (6) | C40—C39—C44—C43 | −1.2 (5) |
C5—N3—C8—C7 | 0.2 (4) | P2—C39—C44—C43 | 178.8 (3) |
Ru1—N3—C8—C7 | 175.1 (2) | C42—C43—C44—C39 | 1.7 (6) |
C6—C7—C8—N3 | −0.6 (5) |