Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806031989/ww2042sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806031989/ww2042Isup2.hkl |
CCDC reference: 621532
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.
[Ru(C2H3N)(C21H15N3)(C12H27P)2](PF6)2·CH2Cl2 | F(000) = 2544 |
Mr = 1230.96 | Dx = 1.333 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 6998 reflections |
a = 18.9433 (13) Å | θ = 3.1–27.5° |
b = 20.9992 (13) Å | µ = 0.52 mm−1 |
c = 15.4852 (10) Å | T = 293 K |
β = 95.120 (3)° | Prism, red |
V = 6135.3 (7) Å3 | 0.70 × 0.40 × 0.20 mm |
Z = 4 |
Mercury CCD diffractometer | 5404 independent reflections |
Radiation source: fine-focus sealed tube | 4961 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.025 |
φ? ω? scans | θmax = 25.0°, θmin = 3.1° |
Absorption correction: multi-scan (CrystalClear; Rigaku/MSC, 2000) | h = −22→22 |
Tmin = 0.714, Tmax = 0.904 | k = −24→22 |
19100 measured reflections | l = −17→18 |
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)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.146 | H-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 parameters | Δρmax = 0.79 e Å−3 |
467 restraints | Δρmin = −0.71 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) | |
Ru | 0.0000 | 0.159560 (15) | 0.2500 | 0.03811 (15) | |
P1 | −0.02227 (5) | 0.16437 (4) | 0.09489 (6) | 0.0489 (2) | |
F1 | −0.3174 (6) | 0.1628 (4) | −0.1631 (5) | 0.180 (3) | 0.755 (8) |
F2 | −0.2391 (4) | 0.1902 (3) | −0.2524 (7) | 0.152 (3) | 0.755 (8) |
F3 | −0.3131 (3) | 0.0624 (3) | −0.2084 (7) | 0.143 (3) | 0.755 (8) |
F4 | −0.3375 (5) | 0.1432 (6) | −0.3009 (6) | 0.156 (4) | 0.755 (8) |
F5 | −0.2347 (3) | 0.0909 (3) | −0.2971 (3) | 0.1185 (19) | 0.755 (8) |
F6 | −0.2145 (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) |
N1 | 0.10658 (13) | 0.14087 (13) | 0.23694 (17) | 0.0426 (6) | |
N2 | 0.0000 | 0.06662 (17) | 0.2500 | 0.0390 (8) | |
N3 | 0.0000 | 0.2573 (2) | 0.2500 | 0.0504 (9) | |
C1 | 0.16032 (18) | 0.18241 (18) | 0.2349 (2) | 0.0510 (8) | |
H1A | 0.1512 | 0.2256 | 0.2414 | 0.061* | |
C2 | 0.2281 (2) | 0.16333 (18) | 0.2235 (3) | 0.0610 (10) | |
H2A | 0.2642 | 0.1933 | 0.2225 | 0.073* | |
C3 | 0.24228 (19) | 0.1000 (2) | 0.2137 (3) | 0.0652 (10) | |
H3A | 0.2880 | 0.0865 | 0.2055 | 0.078* | |
C4 | 0.18791 (18) | 0.05632 (18) | 0.2161 (2) | 0.0549 (9) | |
H4A | 0.1965 | 0.0131 | 0.2094 | 0.066* | |
C5 | 0.12083 (16) | 0.07757 (15) | 0.2286 (2) | 0.0422 (7) | |
C6 | 0.06045 (15) | 0.03456 (15) | 0.23790 (19) | 0.0405 (7) | |
C7 | 0.06118 (16) | −0.03097 (15) | 0.2367 (2) | 0.0458 (7) | |
H7A | 0.1027 | −0.0524 | 0.2269 | 0.055* | |
C8 | 0.0000 | −0.0655 (2) | 0.2500 | 0.0433 (10) | |
C9 | 0.0000 | −0.1362 (2) | 0.2500 | 0.0496 (11) | |
C10 | 0.0610 (2) | −0.16972 (18) | 0.2748 (3) | 0.0645 (10) | |
H10A | 0.1026 | −0.1478 | 0.2916 | 0.077* | |
C11 | 0.0608 (3) | −0.2357 (2) | 0.2750 (3) | 0.0825 (14) | |
H11A | 0.1023 | −0.2577 | 0.2923 | 0.099* | |
C12 | 0.0000 | −0.2687 (3) | 0.2500 | 0.084 (2) | |
H12A | 0.0000 | −0.3130 | 0.2500 | 0.101* | |
C21 | 0.046 (2) | 0.2019 (18) | 0.039 (3) | 0.070 (6) | 0.20 (2) |
H21A | 0.0876 | 0.1751 | 0.0480 | 0.083* | 0.20 (2) |
H21B | 0.0304 | 0.1992 | −0.0227 | 0.083* | 0.20 (2) |
C22 | 0.071 (2) | 0.2694 (18) | 0.055 (3) | 0.079 (6) | 0.20 (2) |
H22A | 0.0873 | 0.2741 | 0.1159 | 0.095* | 0.20 (2) |
H22B | 0.0311 | 0.2983 | 0.0427 | 0.095* | 0.20 (2) |
C23 | 0.130 (2) | 0.287 (2) | −0.001 (2) | 0.093 (6) | 0.20 (2) |
H23A | 0.1741 | 0.2669 | 0.0226 | 0.112* | 0.20 (2) |
H23B | 0.1191 | 0.2708 | −0.0592 | 0.112* | 0.20 (2) |
C24 | 0.141 (3) | 0.356 (2) | −0.005 (4) | 0.129 (13) | 0.20 (2) |
H24A | 0.1726 | 0.3657 | −0.0488 | 0.194* | 0.20 (2) |
H24B | 0.1620 | 0.3712 | 0.0502 | 0.194* | 0.20 (2) |
H24C | 0.0966 | 0.3770 | −0.0189 | 0.194* | 0.20 (2) |
C21' | 0.0565 (4) | 0.1812 (5) | 0.0368 (6) | 0.0586 (18) | 0.80 (2) |
H21C | 0.0950 | 0.1542 | 0.0607 | 0.070* | 0.80 (2) |
H21D | 0.0460 | 0.1695 | −0.0235 | 0.070* | 0.80 (2) |
C22' | 0.0812 (5) | 0.2486 (5) | 0.0407 (6) | 0.076 (2) | 0.80 (2) |
H22C | 0.0848 | 0.2629 | 0.1005 | 0.091* | 0.80 (2) |
H22D | 0.0463 | 0.2751 | 0.0081 | 0.091* | 0.80 (2) |
C23' | 0.1536 (5) | 0.2574 (7) | 0.0039 (6) | 0.101 (3) | 0.80 (2) |
H23C | 0.1905 | 0.2401 | 0.0448 | 0.121* | 0.80 (2) |
H23D | 0.1539 | 0.2335 | −0.0497 | 0.121* | 0.80 (2) |
C24' | 0.1694 (9) | 0.3246 (8) | −0.0129 (9) | 0.142 (5) | 0.80 (2) |
H24D | 0.2147 | 0.3278 | −0.0359 | 0.213* | 0.80 (2) |
H24E | 0.1703 | 0.3483 | 0.0402 | 0.213* | 0.80 (2) |
H24F | 0.1334 | 0.3417 | −0.0542 | 0.213* | 0.80 (2) |
C25 | −0.092 (4) | 0.224 (3) | 0.057 (3) | 0.069 (6) | 0.354 (13) |
H25A | −0.1371 | 0.2120 | 0.0776 | 0.083* | 0.354 (13) |
H25B | −0.0793 | 0.2657 | 0.0816 | 0.083* | 0.354 (13) |
C26 | −0.102 (3) | 0.2306 (19) | −0.042 (3) | 0.086 (5) | 0.354 (13) |
H26A | −0.1358 | 0.1989 | −0.0644 | 0.104* | 0.354 (13) |
H26B | −0.0570 | 0.2215 | −0.0647 | 0.104* | 0.354 (13) |
C27 | −0.1273 (10) | 0.2963 (12) | −0.0728 (15) | 0.097 (5) | 0.354 (13) |
H27A | −0.0937 | 0.3282 | −0.0499 | 0.117* | 0.354 (13) |
H27B | −0.1291 | 0.2978 | −0.1356 | 0.117* | 0.354 (13) |
C28 | −0.1974 (9) | 0.3115 (13) | −0.0458 (13) | 0.125 (7) | 0.354 (13) |
H28A | −0.2124 | 0.3522 | −0.0690 | 0.187* | 0.354 (13) |
H28B | −0.1952 | 0.3128 | 0.0163 | 0.187* | 0.354 (13) |
H28C | −0.2306 | 0.2794 | −0.0671 | 0.187* | 0.354 (13) |
C25' | −0.0871 (18) | 0.2217 (16) | 0.0561 (16) | 0.062 (3) | 0.646 (13) |
H25C | −0.1309 | 0.2114 | 0.0810 | 0.074* | 0.646 (13) |
H25D | −0.0717 | 0.2629 | 0.0791 | 0.074* | 0.646 (13) |
C26' | −0.1043 (17) | 0.2291 (10) | −0.0419 (16) | 0.086 (3) | 0.646 (13) |
H26C | −0.0613 | 0.2403 | −0.0681 | 0.103* | 0.646 (13) |
H26D | −0.1210 | 0.1887 | −0.0661 | 0.103* | 0.646 (13) |
C27' | −0.1605 (7) | 0.2801 (6) | −0.0643 (9) | 0.115 (4) | 0.646 (13) |
H27C | −0.1796 | 0.2750 | −0.1241 | 0.138* | 0.646 (13) |
H27D | −0.1990 | 0.2750 | −0.0276 | 0.138* | 0.646 (13) |
C28' | −0.1295 (8) | 0.3450 (5) | −0.0518 (9) | 0.150 (5) | 0.646 (13) |
H28D | −0.1660 | 0.3763 | −0.0637 | 0.225* | 0.646 (13) |
H28E | −0.0933 | 0.3510 | −0.0907 | 0.225* | 0.646 (13) |
H28F | −0.1092 | 0.3496 | 0.0069 | 0.225* | 0.646 (13) |
C29 | −0.0449 (18) | 0.0946 (17) | 0.035 (3) | 0.061 (5) | 0.48 (5) |
H29A | −0.0391 | 0.1028 | −0.0255 | 0.073* | 0.48 (5) |
H29B | −0.0119 | 0.0612 | 0.0546 | 0.073* | 0.48 (5) |
C30 | −0.1194 (17) | 0.0710 (14) | 0.043 (3) | 0.067 (4) | 0.48 (5) |
H30A | −0.1529 | 0.0977 | 0.0082 | 0.080* | 0.48 (5) |
H30B | −0.1303 | 0.0733 | 0.1025 | 0.080* | 0.48 (5) |
C31 | −0.1262 (17) | 0.0026 (12) | 0.0109 (18) | 0.088 (5) | 0.48 (5) |
H31A | −0.1164 | 0.0010 | −0.0495 | 0.105* | 0.48 (5) |
H31B | −0.0911 | −0.0233 | 0.0439 | 0.105* | 0.48 (5) |
C32 | −0.196 (2) | −0.0239 (14) | 0.019 (2) | 0.120 (7) | 0.48 (5) |
H32A | −0.1981 | −0.0669 | −0.0020 | 0.180* | 0.48 (5) |
H32B | −0.2314 | 0.0012 | −0.0142 | 0.180* | 0.48 (5) |
H32C | −0.2060 | −0.0235 | 0.0790 | 0.180* | 0.48 (5) |
C29' | −0.0562 (17) | 0.0855 (16) | 0.044 (2) | 0.061 (4) | 0.52 (5) |
H29C | −0.0462 | 0.0854 | −0.0163 | 0.073* | 0.52 (5) |
H29D | −0.0292 | 0.0511 | 0.0727 | 0.073* | 0.52 (5) |
C30' | −0.1337 (16) | 0.0712 (13) | 0.048 (3) | 0.070 (4) | 0.52 (5) |
H30C | −0.1615 | 0.1019 | 0.0122 | 0.084* | 0.52 (5) |
H30D | −0.1458 | 0.0757 | 0.1068 | 0.084* | 0.52 (5) |
C31' | −0.1528 (14) | 0.0049 (11) | 0.0160 (17) | 0.084 (5) | 0.52 (5) |
H31C | −0.1363 | −0.0008 | −0.0410 | 0.101* | 0.52 (5) |
H31D | −0.1279 | −0.0256 | 0.0547 | 0.101* | 0.52 (5) |
C32' | −0.2287 (15) | −0.0092 (12) | 0.0110 (15) | 0.104 (6) | 0.52 (5) |
H32D | −0.2367 | −0.0521 | −0.0091 | 0.155* | 0.52 (5) |
H32E | −0.2537 | 0.0198 | −0.0287 | 0.155* | 0.52 (5) |
H32F | −0.2454 | −0.0046 | 0.0674 | 0.155* | 0.52 (5) |
P2 | −0.27772 (7) | 0.12683 (6) | −0.22956 (9) | 0.0781 (4) | |
C01 | 0.0000 | 0.3099 (2) | 0.2500 | 0.0693 (16) | |
C02 | 0.0000 | 0.3818 (2) | 0.2500 | 0.152 (5) | |
H02A | −0.0431 | 0.3970 | 0.2195 | 0.228* | 0.50 |
H02B | 0.0399 | 0.3970 | 0.2218 | 0.228* | 0.50 |
H02C | 0.0032 | 0.3970 | 0.3087 | 0.228* | 0.50 |
Cl2 | 0.0472 (7) | 0.4887 (7) | 0.0382 (9) | 0.380* | 0.50 |
Cl1 | −0.0276 (8) | 0.5479 (9) | 0.1678 (10) | 0.460* | 0.50 |
C03 | −0.0383 (8) | 0.5107 (13) | 0.0654 (13) | 0.243 (12)* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru | 0.0392 (2) | 0.0314 (2) | 0.0432 (2) | 0.000 | 0.00079 (14) | 0.000 |
P1 | 0.0518 (5) | 0.0499 (5) | 0.0441 (5) | −0.0033 (4) | −0.0003 (4) | 0.0017 (3) |
F1 | 0.214 (8) | 0.154 (7) | 0.188 (6) | 0.072 (6) | 0.106 (6) | −0.022 (5) |
F2 | 0.143 (4) | 0.060 (3) | 0.259 (9) | 0.023 (3) | 0.047 (5) | 0.023 (4) |
F3 | 0.117 (4) | 0.092 (4) | 0.222 (8) | −0.002 (3) | 0.028 (4) | 0.031 (4) |
F4 | 0.102 (5) | 0.213 (9) | 0.146 (6) | 0.045 (5) | −0.024 (5) | 0.032 (6) |
F5 | 0.123 (4) | 0.122 (4) | 0.113 (3) | 0.031 (3) | 0.025 (3) | −0.021 (3) |
F6 | 0.150 (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) |
N1 | 0.0401 (13) | 0.0406 (14) | 0.0463 (14) | −0.0046 (11) | 0.0003 (11) | −0.0023 (11) |
N2 | 0.0374 (18) | 0.0363 (19) | 0.0431 (19) | 0.000 | 0.0019 (14) | 0.000 |
N3 | 0.048 (2) | 0.040 (2) | 0.062 (2) | 0.000 | 0.0015 (18) | 0.000 |
C1 | 0.0498 (19) | 0.0445 (19) | 0.058 (2) | −0.0110 (15) | 0.0002 (15) | −0.0022 (15) |
C2 | 0.0458 (19) | 0.062 (3) | 0.076 (3) | −0.0159 (16) | 0.0075 (18) | −0.0057 (18) |
C3 | 0.0418 (19) | 0.069 (3) | 0.086 (3) | −0.0028 (17) | 0.0134 (18) | −0.004 (2) |
C4 | 0.0459 (18) | 0.048 (2) | 0.072 (2) | 0.0033 (15) | 0.0102 (16) | −0.0039 (16) |
C5 | 0.0387 (15) | 0.0380 (17) | 0.0495 (17) | −0.0014 (12) | 0.0019 (13) | 0.0002 (13) |
C6 | 0.0398 (16) | 0.0367 (16) | 0.0449 (16) | 0.0006 (12) | 0.0027 (13) | −0.0022 (12) |
C7 | 0.0457 (17) | 0.0372 (17) | 0.0546 (19) | 0.0042 (13) | 0.0060 (14) | −0.0009 (14) |
C8 | 0.047 (2) | 0.038 (2) | 0.045 (2) | 0.000 | 0.0037 (19) | 0.000 |
C9 | 0.064 (3) | 0.034 (2) | 0.053 (3) | 0.000 | 0.015 (2) | 0.000 |
C10 | 0.071 (3) | 0.042 (2) | 0.082 (3) | 0.0054 (17) | 0.012 (2) | 0.0000 (17) |
C11 | 0.105 (4) | 0.045 (2) | 0.100 (3) | 0.022 (2) | 0.024 (3) | 0.011 (2) |
C12 | 0.118 (6) | 0.035 (3) | 0.105 (5) | 0.000 | 0.041 (4) | 0.000 |
C21 | 0.068 (11) | 0.072 (13) | 0.069 (10) | 0.003 (11) | 0.005 (9) | 0.005 (11) |
C22 | 0.074 (11) | 0.083 (13) | 0.081 (11) | −0.033 (11) | 0.015 (10) | 0.023 (11) |
C23 | 0.088 (11) | 0.105 (12) | 0.089 (10) | −0.032 (10) | 0.024 (10) | 0.020 (11) |
C24 | 0.13 (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) |
C25 | 0.076 (10) | 0.061 (9) | 0.065 (9) | 0.010 (8) | −0.021 (9) | 0.017 (9) |
C26 | 0.098 (8) | 0.093 (8) | 0.065 (8) | 0.004 (8) | −0.015 (8) | 0.023 (8) |
C27 | 0.106 (10) | 0.107 (10) | 0.077 (8) | 0.018 (9) | −0.003 (8) | 0.027 (8) |
C28 | 0.118 (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) |
C29 | 0.066 (8) | 0.064 (10) | 0.054 (8) | −0.008 (6) | 0.007 (6) | −0.007 (7) |
C30 | 0.073 (10) | 0.076 (6) | 0.051 (6) | −0.017 (7) | 0.006 (8) | −0.008 (5) |
C31 | 0.091 (12) | 0.091 (7) | 0.081 (7) | −0.034 (9) | 0.004 (9) | −0.016 (5) |
C32 | 0.131 (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) |
P2 | 0.0733 (7) | 0.0605 (7) | 0.0998 (9) | 0.0244 (6) | 0.0031 (6) | 0.0009 (6) |
C01 | 0.059 (3) | 0.034 (3) | 0.115 (5) | 0.000 | 0.008 (3) | 0.000 |
C02 | 0.101 (6) | 0.037 (4) | 0.319 (16) | 0.000 | 0.028 (8) | 0.000 |
Ru—N2 | 1.952 (4) | C22'—C23' | 1.542 (8) |
Ru—N3 | 2.052 (4) | C22'—H22C | 0.9700 |
Ru—N1 | 2.084 (3) | C22'—H22D | 0.9700 |
Ru—N1i | 2.084 (3) | C23'—C24' | 1.472 (10) |
Ru—P1i | 2.4035 (9) | C23'—H23C | 0.9700 |
Ru—P1 | 2.4035 (9) | C23'—H23D | 0.9700 |
P1—C29 | 1.76 (3) | C24'—H24D | 0.9600 |
P1—C25' | 1.79 (2) | C24'—H24E | 0.9600 |
P1—C21 | 1.80 (4) | C24'—H24F | 0.9600 |
P1—C21' | 1.843 (8) | C25—C26 | 1.521 (14) |
P1—C25 | 1.89 (5) | C25—H25A | 0.9700 |
P1—C29' | 1.92 (3) | C25—H25B | 0.9700 |
F1—P2 | 1.527 (5) | C26—C27 | 1.527 (16) |
F2—P2 | 1.574 (6) | C26—H26A | 0.9700 |
F3—P2 | 1.557 (5) | C26—H26B | 0.9700 |
F4—P2 | 1.549 (6) | C27—C28 | 1.462 (15) |
F5—P2 | 1.574 (4) | C27—H27A | 0.9700 |
F6—P2 | 1.566 (6) | C27—H27B | 0.9700 |
F1'—P2 | 1.545 (12) | C28—H28A | 0.9600 |
F2'—P2 | 1.558 (12) | C28—H28B | 0.9600 |
F3'—P2 | 1.564 (11) | C28—H28C | 0.9600 |
F4'—P2 | 1.578 (11) | C25'—C26' | 1.531 (10) |
F5'—P2 | 1.558 (12) | C25'—H25C | 0.9700 |
F6'—P2 | 1.505 (14) | C25'—H25D | 0.9700 |
N1—C1 | 1.343 (4) | C26'—C27' | 1.528 (13) |
N1—C5 | 1.365 (4) | C26'—H26C | 0.9700 |
N2—C6i | 1.356 (3) | C26'—H26D | 0.9700 |
N2—C6 | 1.356 (3) | C27'—C28' | 1.489 (12) |
N3—C01 | 1.106 (6) | C27'—H27C | 0.9700 |
C1—C2 | 1.372 (5) | C27'—H27D | 0.9700 |
C1—H1A | 0.9300 | C28'—H28D | 0.9600 |
C2—C3 | 1.367 (5) | C28'—H28E | 0.9600 |
C2—H2A | 0.9300 | C28'—H28F | 0.9600 |
C3—C4 | 1.382 (5) | C29—C30 | 1.511 (12) |
C3—H3A | 0.9300 | C29—H29A | 0.9700 |
C4—C5 | 1.377 (4) | C29—H29B | 0.9700 |
C4—H4A | 0.9300 | C30—C31 | 1.518 (13) |
C5—C6 | 1.475 (4) | C30—H30A | 0.9700 |
C6—C7 | 1.376 (4) | C30—H30B | 0.9700 |
C7—C8 | 1.398 (4) | C31—C32 | 1.458 (13) |
C7—H7A | 0.9300 | C31—H31A | 0.9700 |
C8—C7i | 1.398 (4) | C31—H31B | 0.9700 |
C8—C9 | 1.484 (6) | C32—H32A | 0.9600 |
C9—C10 | 1.378 (5) | C32—H32B | 0.9600 |
C9—C10i | 1.378 (5) | C32—H32C | 0.9600 |
C10—C11 | 1.385 (6) | C29'—C30' | 1.504 (12) |
C10—H10A | 0.9300 | C29'—H29C | 0.9700 |
C11—C12 | 1.370 (6) | C29'—H29D | 0.9700 |
C11—H11A | 0.9300 | C30'—C31' | 1.508 (12) |
C12—C11i | 1.370 (6) | C30'—H30C | 0.9700 |
C12—H12A | 0.9300 | C30'—H30D | 0.9700 |
C21—C22 | 1.508 (16) | C31'—C32' | 1.463 (12) |
C21—H21A | 0.9700 | C31'—H31C | 0.9700 |
C21—H21B | 0.9700 | C31'—H31D | 0.9700 |
C22—C23 | 1.535 (16) | C32'—H32D | 0.9600 |
C22—H22A | 0.9700 | C32'—H32E | 0.9600 |
C22—H22B | 0.9700 | C32'—H32F | 0.9600 |
C23—C24 | 1.469 (16) | C01—C02 | 1.508 (5) |
C23—H23A | 0.9700 | C02—H02A | 0.9600 |
C23—H23B | 0.9700 | C02—H02B | 0.9600 |
C24—H24A | 0.9600 | C02—H02C | 0.9600 |
C24—H24B | 0.9600 | Cl2—C03ii | 1.60 (2) |
C24—H24C | 0.9600 | Cl2—C03 | 1.772 (5) |
C21'—C22' | 1.491 (8) | Cl2—Cl2ii | 2.11 (2) |
C21'—H21C | 0.9700 | Cl1—C03 | 1.764 (5) |
C21'—H21D | 0.9700 | C03—Cl2ii | 1.60 (2) |
N2—Ru—N3 | 180.0 | C27—C26—H26A | 108.9 |
N2—Ru—N1 | 79.15 (7) | C25—C26—H26B | 108.9 |
N3—Ru—N1 | 100.85 (7) | C27—C26—H26B | 108.9 |
N2—Ru—N1i | 79.15 (7) | H26A—C26—H26B | 107.7 |
N3—Ru—N1i | 100.85 (7) | C28—C27—C26 | 112 (2) |
N1—Ru—N1i | 158.29 (15) | C28—C27—H27A | 109.2 |
N2—Ru—P1i | 92.41 (2) | C26—C27—H27A | 109.2 |
N3—Ru—P1i | 87.59 (2) | C28—C27—H27B | 109.2 |
N1—Ru—P1i | 91.13 (7) | C26—C27—H27B | 109.2 |
N1i—Ru—P1i | 89.78 (7) | H27A—C27—H27B | 107.9 |
N2—Ru—P1 | 92.41 (2) | C27—C28—H28A | 109.5 |
N3—Ru—P1 | 87.59 (2) | C27—C28—H28B | 109.5 |
N1—Ru—P1 | 89.78 (7) | H28A—C28—H28B | 109.5 |
N1i—Ru—P1 | 91.13 (7) | C27—C28—H28C | 109.5 |
P1i—Ru—P1 | 175.19 (4) | H28A—C28—H28C | 109.5 |
C29—P1—C25' | 104.8 (18) | H28B—C28—H28C | 109.5 |
C29—P1—C21 | 105.1 (18) | C26'—C25'—P1 | 118.7 (18) |
C25'—P1—C21 | 92.5 (17) | C26'—C25'—H25C | 107.6 |
C29—P1—C21' | 94.2 (12) | P1—C25'—H25C | 107.6 |
C25'—P1—C21' | 105.6 (10) | C26'—C25'—H25D | 107.6 |
C29—P1—C25 | 105 (3) | P1—C25'—H25D | 107.6 |
C21—P1—C25 | 94 (2) | H25C—C25'—H25D | 107.1 |
C21'—P1—C25 | 107 (2) | C27'—C26'—C25' | 112.2 (13) |
C25'—P1—C29' | 104.4 (17) | C27'—C26'—H26C | 109.2 |
C21—P1—C29' | 114.0 (17) | C25'—C26'—H26C | 109.2 |
C21'—P1—C29' | 102.8 (11) | C27'—C26'—H26D | 109.2 |
C25—P1—C29' | 104 (3) | C25'—C26'—H26D | 109.2 |
C29—P1—Ru | 120.1 (13) | H26C—C26'—H26D | 107.9 |
C25'—P1—Ru | 114.7 (9) | C28'—C27'—C26' | 110.7 (17) |
C21—P1—Ru | 115.6 (15) | C28'—C27'—H27C | 109.5 |
C21'—P1—Ru | 114.7 (3) | C26'—C27'—H27C | 109.5 |
C25—P1—Ru | 113.4 (18) | C28'—C27'—H27D | 109.5 |
C29'—P1—Ru | 113.3 (11) | C26'—C27'—H27D | 109.5 |
C1—N1—C5 | 118.3 (3) | H27C—C27'—H27D | 108.1 |
C1—N1—Ru | 128.5 (2) | C27'—C28'—H28D | 109.5 |
C5—N1—Ru | 113.21 (19) | C27'—C28'—H28E | 109.5 |
C6i—N2—C6 | 120.5 (4) | H28D—C28'—H28E | 109.5 |
C6i—N2—Ru | 119.77 (19) | C27'—C28'—H28F | 109.5 |
C6—N2—Ru | 119.77 (19) | H28D—C28'—H28F | 109.5 |
C01—N3—Ru | 180.0 | H28E—C28'—H28F | 109.5 |
N1—C1—C2 | 122.3 (3) | C30—C29—P1 | 115 (2) |
N1—C1—H1A | 118.9 | C30—C29—H29A | 108.6 |
C2—C1—H1A | 118.9 | P1—C29—H29A | 108.6 |
C3—C2—C1 | 119.5 (3) | C30—C29—H29B | 108.6 |
C3—C2—H2A | 120.2 | P1—C29—H29B | 108.6 |
C1—C2—H2A | 120.2 | H29A—C29—H29B | 107.6 |
C2—C3—C4 | 119.3 (3) | C29—C30—C31 | 109.8 (15) |
C2—C3—H3A | 120.4 | C29—C30—H30A | 109.7 |
C4—C3—H3A | 120.4 | C31—C30—H30A | 109.7 |
C5—C4—C3 | 119.2 (3) | C29—C30—H30B | 109.7 |
C5—C4—H4A | 120.4 | C31—C30—H30B | 109.7 |
C3—C4—H4A | 120.4 | H30A—C30—H30B | 108.2 |
N1—C5—C4 | 121.5 (3) | C32—C31—C30 | 112.7 (15) |
N1—C5—C6 | 115.2 (3) | C32—C31—H31A | 109.1 |
C4—C5—C6 | 123.3 (3) | C30—C31—H31A | 109.1 |
N2—C6—C7 | 120.5 (3) | C32—C31—H31B | 109.1 |
N2—C6—C5 | 112.4 (3) | C30—C31—H31B | 109.1 |
C7—C6—C5 | 127.0 (3) | H31A—C31—H31B | 107.8 |
C6—C7—C8 | 120.5 (3) | C31—C32—H32A | 109.5 |
C6—C7—H7A | 119.8 | C31—C32—H32B | 109.5 |
C8—C7—H7A | 119.8 | H32A—C32—H32B | 109.5 |
C7i—C8—C7 | 117.5 (4) | C31—C32—H32C | 109.5 |
C7i—C8—C9 | 121.3 (2) | H32A—C32—H32C | 109.5 |
C7—C8—C9 | 121.3 (2) | H32B—C32—H32C | 109.5 |
C10—C9—C10i | 118.6 (5) | C30'—C29'—P1 | 117 (2) |
C10—C9—C8 | 120.7 (2) | C30'—C29'—H29C | 108.1 |
C10i—C9—C8 | 120.7 (2) | P1—C29'—H29C | 108.1 |
C9—C10—C11 | 120.6 (4) | C30'—C29'—H29D | 108.1 |
C9—C10—H10A | 119.7 | P1—C29'—H29D | 108.1 |
C11—C10—H10A | 119.7 | H29C—C29'—H29D | 107.3 |
C12—C11—C10 | 120.5 (5) | C29'—C30'—C31' | 112.3 (14) |
C12—C11—H11A | 119.7 | C29'—C30'—H30C | 109.1 |
C10—C11—H11A | 119.7 | C31'—C30'—H30C | 109.1 |
C11i—C12—C11 | 119.2 (6) | C29'—C30'—H30D | 109.1 |
C11i—C12—H12A | 120.4 | C31'—C30'—H30D | 109.1 |
C11—C12—H12A | 120.4 | H30C—C30'—H30D | 107.9 |
C22—C21—P1 | 124 (2) | C32'—C31'—C30' | 114.2 (14) |
C22—C21—H21A | 106.4 | C32'—C31'—H31C | 108.7 |
P1—C21—H21A | 106.4 | C30'—C31'—H31C | 108.7 |
C22—C21—H21B | 106.4 | C32'—C31'—H31D | 108.7 |
P1—C21—H21B | 106.4 | C30'—C31'—H31D | 108.7 |
H21A—C21—H21B | 106.5 | H31C—C31'—H31D | 107.6 |
C21—C22—C23 | 111 (2) | C31'—C32'—H32D | 109.5 |
C21—C22—H22A | 109.3 | C31'—C32'—H32E | 109.5 |
C23—C22—H22A | 109.3 | H32D—C32'—H32E | 109.5 |
C21—C22—H22B | 109.3 | C31'—C32'—H32F | 109.5 |
C23—C22—H22B | 109.3 | H32D—C32'—H32F | 109.5 |
H22A—C22—H22B | 108.0 | H32E—C32'—H32F | 109.5 |
C24—C23—C22 | 112 (2) | F6'—P2—F1' | 93.9 (12) |
C24—C23—H23A | 109.2 | F1—P2—F4 | 89.9 (5) |
C22—C23—H23A | 109.2 | F1—P2—F3 | 92.3 (4) |
C24—C23—H23B | 109.2 | F4—P2—F3 | 92.4 (5) |
C22—C23—H23B | 109.2 | F6'—P2—F2' | 91.6 (11) |
H23A—C23—H23B | 107.9 | F1'—P2—F2' | 88.8 (12) |
C23—C24—H24A | 109.5 | F6'—P2—F5' | 90.1 (12) |
C23—C24—H24B | 109.5 | F1'—P2—F5' | 175.4 (13) |
H24A—C24—H24B | 109.5 | F2'—P2—F5' | 88.8 (12) |
C23—C24—H24C | 109.5 | F6'—P2—F3' | 92.8 (10) |
H24A—C24—H24C | 109.5 | F1'—P2—F3' | 92.4 (13) |
H24B—C24—H24C | 109.5 | F2'—P2—F3' | 175.3 (13) |
C22'—C21'—P1 | 115.3 (5) | F5'—P2—F3' | 89.6 (12) |
C22'—C21'—H21C | 108.4 | F1—P2—F6 | 92.6 (5) |
P1—C21'—H21C | 108.4 | F4—P2—F6 | 177.1 (6) |
C22'—C21'—H21D | 108.4 | F3—P2—F6 | 89.0 (5) |
P1—C21'—H21D | 108.4 | F1—P2—F2 | 90.0 (4) |
H21C—C21'—H21D | 107.5 | F4—P2—F2 | 88.7 (5) |
C21'—C22'—C23' | 112.6 (6) | F3—P2—F2 | 177.4 (4) |
C21'—C22'—H22C | 109.1 | F6—P2—F2 | 89.9 (6) |
C23'—C22'—H22C | 109.1 | F1—P2—F5 | 178.3 (5) |
C21'—C22'—H22D | 109.1 | F4—P2—F5 | 91.2 (4) |
C23'—C22'—H22D | 109.1 | F3—P2—F5 | 88.9 (4) |
H22C—C22'—H22D | 107.8 | F6—P2—F5 | 86.3 (4) |
C24'—C23'—C22' | 112.4 (8) | F2—P2—F5 | 88.7 (4) |
C24'—C23'—H23C | 109.1 | F6'—P2—F4' | 179.2 (14) |
C22'—C23'—H23C | 109.1 | F1'—P2—F4' | 86.8 (11) |
C24'—C23'—H23D | 109.1 | F2'—P2—F4' | 88.2 (10) |
C22'—C23'—H23D | 109.1 | F5'—P2—F4' | 89.2 (12) |
H23C—C23'—H23D | 107.9 | F3'—P2—F4' | 87.4 (11) |
C23'—C24'—H24D | 109.5 | N3—C01—C02 | 180.000 (1) |
C23'—C24'—H24E | 109.5 | C01—C02—H02A | 109.5 |
H24D—C24'—H24E | 109.5 | C01—C02—H02B | 109.5 |
C23'—C24'—H24F | 109.5 | H02A—C02—H02B | 109.5 |
H24D—C24'—H24F | 109.5 | C01—C02—H02C | 109.5 |
H24E—C24'—H24F | 109.5 | H02A—C02—H02C | 109.5 |
C26—C25—P1 | 113 (4) | H02B—C02—H02C | 109.5 |
C26—C25—H25A | 109.0 | C03ii—Cl2—C03 | 102.7 (11) |
P1—C25—H25A | 109.0 | C03ii—Cl2—Cl2ii | 55.0 (7) |
C26—C25—H25B | 109.0 | C03—Cl2—Cl2ii | 47.6 (8) |
P1—C25—H25B | 109.0 | Cl2ii—C03—Cl1 | 153 (2) |
H25A—C25—H25B | 107.8 | Cl2ii—C03—Cl2 | 77.3 (11) |
C25—C26—C27 | 114 (2) | Cl1—C03—Cl2 | 107.2 (9) |
C25—C26—H26A | 108.9 |
Symmetry codes: (i) −x, y, −z+1/2; (ii) −x, −y+1, −z. |