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
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) |