Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006144/qa0217sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006144/qa0217Isup2.hkl |
CCDC reference: 146087
Data collection: KappaCCD Server Software (Nonius, 1997); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[RuCl2(C18H15P)2(C6H6N2)]·1.33CH4O·0.33CH2Cl2 | F(000) = 5208 |
Mr = 873.67 | Dx = 1.446 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
a = 47.7172 (11) Å | Cell parameters from 39381 reflections |
b = 10.3463 (2) Å | θ = 4.1–26.4° |
c = 33.7261 (8) Å | µ = 0.69 mm−1 |
β = 133.694 (8)° | T = 150 K |
V = 12038.9 (5) Å3 | Prism, purple |
Z = 12 | 0.35 × 0.26 × 0.24 mm |
KappaCCD diffractometer | 12170 independent reflections |
Radiation source: fine-focus sealed tube | 8058 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.067 |
φ and ω scans with κ offsets | θmax = 26.4°, θmin = 4.1° |
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997) | h = 0→59 |
Tmin = 0.807, Tmax = 0.862 | k = 0→12 |
39381 measured reflections | l = −42→30 |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0516P)2] where P = (Fo2 + 2Fc2)/3 |
12170 reflections | (Δ/σ)max = 0.001 |
701 parameters | Δρmax = 0.84 e Å−3 |
0 restraints | Δρmin = −0.50 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 | ||
Ru1A | 0.806441 (8) | 0.14175 (2) | 0.396487 (12) | 0.01660 (8) | |
Cl1A | 0.83308 (3) | 0.28208 (8) | 0.47384 (4) | 0.0269 (2) | |
Cl2A | 0.78152 (3) | 0.31154 (8) | 0.32901 (4) | 0.0263 (2) | |
P1A | 0.74687 (2) | 0.14053 (8) | 0.37526 (4) | 0.0187 (2) | |
P2A | 0.86792 (3) | 0.14773 (8) | 0.42348 (4) | 0.0185 (2) | |
N1A | 0.82237 (8) | −0.0179 (2) | 0.43993 (12) | 0.0199 (7) | |
H1AA | 0.8358 | −0.0147 | 0.4752 | 0.024* | |
N2A | 0.78661 (8) | 0.0054 (2) | 0.34154 (12) | 0.0196 (7) | |
H2AA | 0.7748 | 0.0253 | 0.3077 | 0.024* | |
C1A | 0.81215 (10) | −0.1297 (3) | 0.41406 (15) | 0.0228 (8) | |
C2A | 0.79150 (10) | −0.1162 (3) | 0.35685 (15) | 0.0219 (8) | |
C3A | 0.77892 (11) | −0.2290 (3) | 0.32409 (18) | 0.0333 (10) | |
H3AA | 0.7654 | −0.2222 | 0.2864 | 0.040* | |
C4A | 0.78658 (12) | −0.3464 (3) | 0.3477 (2) | 0.0411 (12) | |
H4AA | 0.7779 | −0.4219 | 0.3259 | 0.049* | |
C5A | 0.80727 (11) | −0.3599 (4) | 0.40417 (19) | 0.0381 (11) | |
H5AA | 0.8123 | −0.4441 | 0.4191 | 0.046* | |
C6A | 0.81998 (10) | −0.2556 (3) | 0.43732 (17) | 0.0294 (9) | |
H6AA | 0.8337 | −0.2661 | 0.4749 | 0.035* | |
C11A | 0.70766 (10) | 0.0513 (3) | 0.31265 (15) | 0.0232 (8) | |
C12A | 0.70055 (11) | 0.0775 (4) | 0.26583 (16) | 0.0309 (9) | |
H12A | 0.7157 | 0.1408 | 0.2673 | 0.037* | |
C13A | 0.67205 (12) | 0.0133 (4) | 0.21777 (18) | 0.0480 (12) | |
H13A | 0.6676 | 0.0323 | 0.1862 | 0.058* | |
C14A | 0.64998 (13) | −0.0779 (5) | 0.2148 (2) | 0.0566 (14) | |
H14A | 0.6308 | −0.1239 | 0.1815 | 0.068* | |
C15A | 0.65529 (12) | −0.1038 (4) | 0.25979 (19) | 0.0472 (12) | |
H15A | 0.6395 | −0.1660 | 0.2573 | 0.057* | |
C16A | 0.68385 (10) | −0.0384 (4) | 0.30865 (17) | 0.0364 (10) | |
H16A | 0.6872 | −0.0545 | 0.3395 | 0.044* | |
C21A | 0.75470 (9) | 0.0611 (3) | 0.43008 (14) | 0.0213 (8) | |
C22A | 0.75663 (10) | −0.0757 (3) | 0.43461 (16) | 0.0271 (9) | |
H22A | 0.7503 | −0.1271 | 0.4060 | 0.033* | |
C23A | 0.76757 (10) | −0.1347 (4) | 0.48028 (16) | 0.0292 (9) | |
H23A | 0.7687 | −0.2263 | 0.4828 | 0.035* | |
C24A | 0.77681 (10) | −0.0623 (4) | 0.52222 (16) | 0.0320 (9) | |
H24A | 0.7838 | −0.1037 | 0.5532 | 0.038* | |
C25A | 0.77579 (10) | 0.0717 (4) | 0.51900 (16) | 0.0318 (9) | |
H25A | 0.7826 | 0.1224 | 0.5481 | 0.038* | |
C26A | 0.76477 (10) | 0.1318 (3) | 0.47293 (15) | 0.0254 (8) | |
H26A | 0.7642 | 0.2235 | 0.4711 | 0.031* | |
C31A | 0.72172 (10) | 0.2896 (3) | 0.36456 (14) | 0.0225 (8) | |
C32A | 0.68496 (11) | 0.2817 (4) | 0.34522 (15) | 0.0314 (9) | |
H32A | 0.6738 | 0.1996 | 0.3394 | 0.038* | |
C33A | 0.66449 (12) | 0.3935 (4) | 0.33430 (17) | 0.0425 (11) | |
H33A | 0.6394 | 0.3875 | 0.3213 | 0.051* | |
C34A | 0.68055 (13) | 0.5140 (4) | 0.34238 (18) | 0.0441 (12) | |
H34A | 0.6662 | 0.5902 | 0.3341 | 0.053* | |
C35A | 0.71725 (13) | 0.5229 (4) | 0.36247 (17) | 0.0405 (11) | |
H35A | 0.7284 | 0.6052 | 0.3683 | 0.049* | |
C36A | 0.73814 (12) | 0.4097 (3) | 0.37432 (16) | 0.0323 (10) | |
H36A | 0.7637 | 0.4158 | 0.3892 | 0.039* | |
C41A | 0.90721 (10) | 0.0760 (3) | 0.49074 (15) | 0.0204 (8) | |
C42A | 0.90831 (10) | −0.0558 (3) | 0.49983 (16) | 0.0268 (9) | |
H42A | 0.8890 | −0.1110 | 0.4702 | 0.032* | |
C43A | 0.93738 (11) | −0.1072 (4) | 0.55177 (18) | 0.0380 (11) | |
H43A | 0.9376 | −0.1973 | 0.5574 | 0.046* | |
C44A | 0.96620 (11) | −0.0289 (4) | 0.59565 (17) | 0.0409 (11) | |
H44A | 0.9864 | −0.0651 | 0.6310 | 0.049* | |
C45A | 0.96522 (12) | 0.1021 (4) | 0.58730 (17) | 0.0361 (10) | |
H45A | 0.9847 | 0.1569 | 0.6170 | 0.043* | |
C46A | 0.93558 (10) | 0.1538 (4) | 0.53526 (15) | 0.0275 (9) | |
H46A | 0.9347 | 0.2445 | 0.5301 | 0.033* | |
C51A | 0.88941 (10) | 0.3010 (3) | 0.42790 (14) | 0.0217 (8) | |
C52A | 0.92033 (11) | 0.2991 (4) | 0.43215 (16) | 0.0330 (10) | |
H52A | 0.9297 | 0.2190 | 0.4313 | 0.040* | |
C53A | 0.93799 (12) | 0.4147 (4) | 0.43772 (18) | 0.0456 (12) | |
H53A | 0.9592 | 0.4132 | 0.4405 | 0.055* | |
C54A | 0.92462 (13) | 0.5303 (4) | 0.43919 (18) | 0.0460 (12) | |
H54A | 0.9366 | 0.6089 | 0.4429 | 0.055* | |
C55A | 0.89423 (12) | 0.5327 (4) | 0.43531 (17) | 0.0390 (11) | |
H55A | 0.8852 | 0.6130 | 0.4366 | 0.047* | |
C56A | 0.87637 (11) | 0.4189 (3) | 0.42956 (15) | 0.0290 (9) | |
H56A | 0.8552 | 0.4216 | 0.4267 | 0.035* | |
C61A | 0.86493 (10) | 0.0565 (3) | 0.37419 (15) | 0.0245 (8) | |
C62A | 0.83690 (11) | 0.0964 (4) | 0.32007 (17) | 0.0379 (10) | |
H62A | 0.8227 | 0.1733 | 0.3113 | 0.046* | |
C63A | 0.82927 (13) | 0.0263 (5) | 0.27870 (19) | 0.0506 (13) | |
H63A | 0.8104 | 0.0566 | 0.2420 | 0.061* | |
C64A | 0.84874 (16) | −0.0866 (5) | 0.2901 (2) | 0.0554 (14) | |
H64A | 0.8428 | −0.1361 | 0.2614 | 0.066* | |
C65A | 0.87627 (17) | −0.1264 (4) | 0.3424 (2) | 0.0607 (15) | |
H65A | 0.8899 | −0.2042 | 0.3503 | 0.073* | |
C66A | 0.88549 (13) | −0.0553 (4) | 0.38588 (19) | 0.0436 (11) | |
H66A | 0.9055 | −0.0837 | 0.4227 | 0.052* | |
Ru1B | 1.0000 | 0.38941 (3) | 0.2500 | 0.01552 (10) | |
N1B | 0.97292 (8) | 0.5383 (2) | 0.19882 (12) | 0.0188 (6) | |
H1BA | 0.9540 | 0.5269 | 0.1632 | 0.023* | |
Cl1B | 0.96098 (2) | 0.23415 (7) | 0.17459 (4) | 0.0219 (2) | |
P1B | 0.95256 (3) | 0.37937 (8) | 0.25557 (4) | 0.0187 (2) | |
C1B | 0.98452 (9) | 0.6553 (3) | 0.22046 (14) | 0.0180 (8) | |
C5B | 0.98505 (10) | 0.8864 (3) | 0.22077 (16) | 0.0282 (9) | |
H5B | 0.9758 | 0.9665 | 0.2017 | 0.034* | |
C6B | 0.96959 (10) | 0.7749 (3) | 0.19181 (15) | 0.0240 (8) | |
H6BA | 0.9491 | 0.7766 | 0.1530 | 0.029* | |
C11B | 0.96279 (10) | 0.4843 (3) | 0.30807 (16) | 0.0238 (8) | |
C12B | 0.99965 (11) | 0.4741 (3) | 0.36117 (16) | 0.0288 (9) | |
H12B | 1.0188 | 0.4220 | 0.3676 | 0.035* | |
C13B | 1.00832 (13) | 0.5390 (4) | 0.40417 (18) | 0.0408 (11) | |
H13B | 1.0334 | 0.5312 | 0.4400 | 0.049* | |
C14B | 0.98081 (15) | 0.6152 (4) | 0.3956 (2) | 0.0480 (13) | |
H14B | 0.9871 | 0.6600 | 0.4254 | 0.058* | |
C15B | 0.94454 (15) | 0.6263 (4) | 0.3441 (2) | 0.0449 (12) | |
H15B | 0.9257 | 0.6789 | 0.3384 | 0.054* | |
C16B | 0.93496 (12) | 0.5608 (3) | 0.29976 (18) | 0.0336 (10) | |
H16B | 0.9097 | 0.5684 | 0.2642 | 0.040* | |
C21B | 0.90452 (10) | 0.4264 (3) | 0.19137 (15) | 0.0237 (8) | |
C22B | 0.89710 (11) | 0.5571 (3) | 0.17429 (17) | 0.0310 (9) | |
H22B | 0.9163 | 0.6209 | 0.1979 | 0.037* | |
C23B | 0.86160 (12) | 0.5925 (4) | 0.12287 (19) | 0.0424 (11) | |
H23B | 0.8565 | 0.6806 | 0.1118 | 0.051* | |
C24B | 0.83394 (11) | 0.4990 (4) | 0.08810 (18) | 0.0447 (12) | |
H24B | 0.8099 | 0.5230 | 0.0530 | 0.054* | |
C25B | 0.84092 (11) | 0.3721 (4) | 0.10398 (18) | 0.0411 (11) | |
H25B | 0.8217 | 0.3087 | 0.0799 | 0.049* | |
C26B | 0.87616 (10) | 0.3354 (4) | 0.15537 (16) | 0.0305 (9) | |
H26B | 0.8808 | 0.2469 | 0.1658 | 0.037* | |
C31B | 0.94397 (9) | 0.2243 (3) | 0.27285 (14) | 0.0200 (8) | |
C32B | 0.93407 (10) | 0.2228 (3) | 0.30343 (15) | 0.0283 (9) | |
H32B | 0.9330 | 0.3013 | 0.3169 | 0.034* | |
C33B | 0.92590 (11) | 0.1062 (3) | 0.31400 (17) | 0.0341 (10) | |
H33B | 0.9186 | 0.1051 | 0.3340 | 0.041* | |
C34B | 0.92843 (11) | −0.0095 (4) | 0.29531 (17) | 0.0345 (10) | |
H34B | 0.9231 | −0.0893 | 0.3029 | 0.041* | |
C35B | 0.93858 (10) | −0.0078 (3) | 0.26605 (16) | 0.0317 (10) | |
H35B | 0.9402 | −0.0866 | 0.2533 | 0.038* | |
C36B | 0.94650 (10) | 0.1090 (3) | 0.25468 (15) | 0.0250 (9) | |
H36B | 0.9536 | 0.1093 | 0.2345 | 0.030* | |
O1S | 0.91048 (7) | 0.5748 (2) | 0.07668 (11) | 0.0375 (7) | |
H1S | 0.8953 | 0.6347 | 0.0554 | 0.056* | |
O2S | 0.87164 (8) | −0.1094 (3) | 0.56545 (13) | 0.0539 (9) | |
H2S | 0.8922 | −0.1525 | 0.5840 | 0.081* | |
C1S | 0.89201 (12) | 0.4535 (3) | 0.05246 (17) | 0.0398 (11) | |
H1S1 | 0.8943 | 0.4289 | 0.0268 | 0.060* | |
H1S2 | 0.8645 | 0.4604 | 0.0327 | 0.060* | |
H1S3 | 0.9044 | 0.3877 | 0.0812 | 0.060* | |
C2S | 0.87957 (13) | 0.0112 (4) | 0.5907 (2) | 0.0596 (14) | |
H2S1 | 0.8851 | −0.0007 | 0.6243 | 0.089* | |
H2S2 | 0.8570 | 0.0681 | 0.5655 | 0.089* | |
H2S3 | 0.9021 | 0.0504 | 0.5997 | 0.089* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1A | 0.01715 (15) | 0.01440 (14) | 0.01583 (16) | −0.00005 (11) | 0.01047 (13) | −0.00039 (11) |
Cl1A | 0.0270 (5) | 0.0263 (5) | 0.0214 (5) | −0.0053 (4) | 0.0144 (4) | −0.0079 (4) |
Cl2A | 0.0317 (5) | 0.0193 (4) | 0.0242 (5) | 0.0031 (4) | 0.0180 (5) | 0.0050 (4) |
P1A | 0.0167 (5) | 0.0206 (5) | 0.0157 (5) | 0.0006 (4) | 0.0100 (4) | −0.0009 (4) |
P2A | 0.0174 (5) | 0.0191 (4) | 0.0178 (5) | −0.0013 (4) | 0.0117 (4) | −0.0003 (4) |
N1A | 0.0205 (16) | 0.0194 (15) | 0.0210 (18) | −0.0009 (12) | 0.0148 (15) | 0.0000 (12) |
N2A | 0.0191 (15) | 0.0198 (15) | 0.0199 (17) | 0.0021 (12) | 0.0134 (14) | 0.0015 (12) |
C1A | 0.0164 (18) | 0.0190 (19) | 0.033 (2) | −0.0001 (15) | 0.0171 (18) | 0.0019 (16) |
C2A | 0.0185 (18) | 0.0217 (19) | 0.027 (2) | −0.0024 (15) | 0.0163 (18) | −0.0038 (16) |
C3A | 0.032 (2) | 0.026 (2) | 0.039 (3) | −0.0056 (17) | 0.023 (2) | −0.0135 (18) |
C4A | 0.039 (2) | 0.015 (2) | 0.061 (3) | −0.0068 (18) | 0.031 (3) | −0.014 (2) |
C5A | 0.036 (2) | 0.018 (2) | 0.055 (3) | −0.0003 (18) | 0.029 (2) | 0.004 (2) |
C6A | 0.026 (2) | 0.022 (2) | 0.036 (3) | 0.0058 (17) | 0.020 (2) | 0.0094 (17) |
C11A | 0.0137 (18) | 0.029 (2) | 0.019 (2) | 0.0030 (15) | 0.0083 (17) | −0.0027 (16) |
C12A | 0.023 (2) | 0.041 (2) | 0.021 (2) | 0.0024 (17) | 0.0121 (19) | −0.0013 (18) |
C13A | 0.030 (2) | 0.073 (3) | 0.026 (3) | 0.001 (2) | 0.014 (2) | −0.007 (2) |
C14A | 0.032 (3) | 0.072 (3) | 0.035 (3) | −0.008 (2) | 0.011 (2) | −0.030 (3) |
C15A | 0.024 (2) | 0.055 (3) | 0.041 (3) | −0.013 (2) | 0.014 (2) | −0.013 (2) |
C16A | 0.021 (2) | 0.047 (2) | 0.032 (3) | −0.0071 (19) | 0.014 (2) | −0.008 (2) |
C21A | 0.0155 (18) | 0.029 (2) | 0.019 (2) | 0.0000 (15) | 0.0120 (17) | 0.0001 (15) |
C22A | 0.027 (2) | 0.029 (2) | 0.026 (2) | −0.0020 (16) | 0.0189 (19) | −0.0020 (17) |
C23A | 0.029 (2) | 0.031 (2) | 0.033 (2) | 0.0027 (17) | 0.023 (2) | 0.0062 (18) |
C24A | 0.028 (2) | 0.047 (2) | 0.026 (2) | 0.0122 (19) | 0.020 (2) | 0.0130 (19) |
C25A | 0.026 (2) | 0.046 (2) | 0.019 (2) | 0.0070 (18) | 0.0142 (19) | −0.0005 (18) |
C26A | 0.0219 (19) | 0.029 (2) | 0.019 (2) | 0.0045 (16) | 0.0119 (17) | 0.0034 (16) |
C31A | 0.022 (2) | 0.031 (2) | 0.013 (2) | 0.0066 (16) | 0.0111 (17) | 0.0007 (15) |
C32A | 0.028 (2) | 0.043 (2) | 0.020 (2) | 0.0091 (18) | 0.0150 (19) | 0.0021 (17) |
C33A | 0.033 (2) | 0.065 (3) | 0.025 (2) | 0.023 (2) | 0.018 (2) | 0.006 (2) |
C34A | 0.056 (3) | 0.049 (3) | 0.032 (3) | 0.031 (2) | 0.032 (3) | 0.013 (2) |
C35A | 0.060 (3) | 0.030 (2) | 0.039 (3) | 0.012 (2) | 0.037 (3) | 0.0078 (19) |
C36A | 0.037 (2) | 0.031 (2) | 0.032 (2) | 0.0112 (19) | 0.025 (2) | 0.0024 (18) |
C41A | 0.0174 (18) | 0.0233 (19) | 0.026 (2) | 0.0007 (15) | 0.0172 (18) | 0.0022 (15) |
C42A | 0.0183 (19) | 0.026 (2) | 0.034 (2) | 0.0022 (16) | 0.0177 (19) | 0.0025 (17) |
C43A | 0.026 (2) | 0.036 (2) | 0.044 (3) | 0.0039 (19) | 0.022 (2) | 0.015 (2) |
C44A | 0.023 (2) | 0.063 (3) | 0.028 (3) | 0.005 (2) | 0.014 (2) | 0.018 (2) |
C45A | 0.036 (2) | 0.043 (2) | 0.024 (2) | −0.0041 (19) | 0.019 (2) | 0.0021 (19) |
C46A | 0.027 (2) | 0.032 (2) | 0.025 (2) | 0.0010 (17) | 0.0186 (19) | 0.0012 (17) |
C51A | 0.0184 (19) | 0.0250 (19) | 0.013 (2) | −0.0065 (15) | 0.0076 (17) | 0.0015 (15) |
C52A | 0.027 (2) | 0.036 (2) | 0.032 (3) | −0.0008 (18) | 0.019 (2) | 0.0069 (18) |
C53A | 0.034 (2) | 0.057 (3) | 0.039 (3) | −0.011 (2) | 0.023 (2) | 0.011 (2) |
C54A | 0.047 (3) | 0.037 (3) | 0.040 (3) | −0.018 (2) | 0.024 (2) | 0.001 (2) |
C55A | 0.044 (3) | 0.029 (2) | 0.033 (3) | −0.0095 (19) | 0.023 (2) | −0.0017 (18) |
C56A | 0.033 (2) | 0.025 (2) | 0.024 (2) | −0.0070 (17) | 0.018 (2) | −0.0014 (16) |
C61A | 0.025 (2) | 0.031 (2) | 0.022 (2) | −0.0058 (17) | 0.0179 (19) | −0.0044 (16) |
C62A | 0.032 (2) | 0.053 (3) | 0.031 (3) | 0.002 (2) | 0.022 (2) | −0.001 (2) |
C63A | 0.048 (3) | 0.081 (4) | 0.028 (3) | −0.011 (3) | 0.028 (3) | −0.014 (2) |
C64A | 0.080 (4) | 0.066 (3) | 0.050 (4) | −0.023 (3) | 0.056 (3) | −0.025 (3) |
C65A | 0.096 (4) | 0.047 (3) | 0.081 (5) | 0.009 (3) | 0.077 (4) | −0.008 (3) |
C66A | 0.053 (3) | 0.046 (3) | 0.044 (3) | 0.012 (2) | 0.038 (3) | 0.002 (2) |
Ru1B | 0.0146 (2) | 0.0132 (2) | 0.0149 (2) | 0.000 | 0.00868 (18) | 0.000 |
N1B | 0.0160 (15) | 0.0187 (15) | 0.0153 (17) | 0.0007 (12) | 0.0084 (14) | −0.0014 (12) |
Cl1B | 0.0234 (5) | 0.0174 (4) | 0.0188 (5) | −0.0021 (3) | 0.0122 (4) | −0.0030 (3) |
P1B | 0.0183 (5) | 0.0172 (5) | 0.0201 (5) | −0.0008 (4) | 0.0131 (4) | −0.0005 (4) |
C1B | 0.0167 (17) | 0.0186 (18) | 0.020 (2) | 0.0012 (14) | 0.0131 (16) | 0.0020 (14) |
C5B | 0.032 (2) | 0.0151 (18) | 0.041 (2) | 0.0002 (16) | 0.026 (2) | 0.0024 (16) |
C6B | 0.027 (2) | 0.0230 (19) | 0.020 (2) | 0.0031 (16) | 0.0154 (18) | 0.0031 (15) |
C11B | 0.030 (2) | 0.0207 (19) | 0.033 (2) | −0.0058 (16) | 0.027 (2) | −0.0036 (16) |
C12B | 0.032 (2) | 0.032 (2) | 0.031 (2) | −0.0055 (17) | 0.025 (2) | −0.0021 (17) |
C13B | 0.048 (3) | 0.047 (3) | 0.038 (3) | −0.022 (2) | 0.034 (2) | −0.017 (2) |
C14B | 0.078 (4) | 0.045 (3) | 0.054 (3) | −0.028 (3) | 0.058 (3) | −0.026 (2) |
C15B | 0.072 (3) | 0.033 (2) | 0.068 (4) | 0.001 (2) | 0.063 (3) | −0.006 (2) |
C16B | 0.042 (2) | 0.028 (2) | 0.043 (3) | −0.0016 (19) | 0.034 (2) | −0.0020 (19) |
C21B | 0.0210 (19) | 0.0260 (19) | 0.025 (2) | 0.0033 (16) | 0.0164 (18) | 0.0032 (16) |
C22B | 0.028 (2) | 0.031 (2) | 0.038 (3) | 0.0069 (17) | 0.024 (2) | 0.0072 (18) |
C23B | 0.034 (2) | 0.046 (3) | 0.046 (3) | 0.021 (2) | 0.027 (2) | 0.022 (2) |
C24B | 0.019 (2) | 0.072 (3) | 0.031 (3) | 0.016 (2) | 0.012 (2) | 0.010 (2) |
C25B | 0.023 (2) | 0.052 (3) | 0.033 (3) | −0.001 (2) | 0.014 (2) | −0.006 (2) |
C26B | 0.022 (2) | 0.034 (2) | 0.029 (2) | 0.0012 (17) | 0.0148 (19) | −0.0012 (17) |
C31B | 0.0093 (17) | 0.0227 (19) | 0.019 (2) | −0.0010 (14) | 0.0064 (16) | 0.0016 (15) |
C32B | 0.025 (2) | 0.029 (2) | 0.028 (2) | 0.0008 (17) | 0.017 (2) | 0.0028 (17) |
C33B | 0.036 (2) | 0.038 (2) | 0.034 (3) | 0.0008 (19) | 0.027 (2) | 0.0109 (19) |
C34B | 0.028 (2) | 0.027 (2) | 0.041 (3) | −0.0017 (17) | 0.021 (2) | 0.0131 (18) |
C35B | 0.028 (2) | 0.025 (2) | 0.034 (3) | −0.0015 (17) | 0.018 (2) | 0.0024 (17) |
C36B | 0.0201 (19) | 0.0216 (19) | 0.030 (2) | −0.0020 (15) | 0.0162 (18) | 0.0008 (16) |
O1S | 0.0308 (15) | 0.0284 (14) | 0.0241 (16) | 0.0011 (12) | 0.0079 (13) | 0.0028 (12) |
O2S | 0.0413 (18) | 0.064 (2) | 0.042 (2) | 0.0079 (16) | 0.0231 (17) | −0.0038 (16) |
C1S | 0.041 (2) | 0.030 (2) | 0.030 (3) | 0.0025 (19) | 0.017 (2) | 0.0047 (18) |
C2S | 0.047 (3) | 0.051 (3) | 0.046 (3) | 0.003 (2) | 0.019 (3) | 0.000 (2) |
Ru1A—N2A | 1.974 (3) | C51A—C56A | 1.388 (5) |
Ru1A—N1A | 1.979 (3) | C52A—C53A | 1.399 (5) |
Ru1A—P2A | 2.3976 (9) | C53A—C54A | 1.372 (6) |
Ru1A—P1A | 2.4042 (9) | C54A—C55A | 1.363 (6) |
Ru1A—Cl2A | 2.4372 (9) | C55A—C56A | 1.386 (5) |
Ru1A—Cl1A | 2.4389 (9) | C61A—C62A | 1.385 (5) |
P1A—C21A | 1.811 (4) | C61A—C66A | 1.386 (5) |
P1A—C31A | 1.830 (3) | C62A—C63A | 1.380 (6) |
P1A—C11A | 1.831 (4) | C63A—C64A | 1.372 (6) |
P2A—C41A | 1.826 (4) | C64A—C65A | 1.343 (7) |
P2A—C61A | 1.829 (4) | C65A—C66A | 1.413 (6) |
P2A—C51A | 1.838 (3) | Ru1B—N1B | 1.985 (3) |
N1A—C1A | 1.322 (4) | Ru1B—N1Bi | 1.985 (3) |
N2A—C2A | 1.318 (4) | Ru1B—P1Bi | 2.3996 (9) |
C1A—C6A | 1.431 (5) | Ru1B—P1B | 2.3996 (9) |
C1A—C2A | 1.445 (5) | Ru1B—Cl1B | 2.4440 (9) |
C2A—C3A | 1.424 (5) | Ru1B—Cl1Bi | 2.4440 (9) |
C3A—C4A | 1.356 (5) | N1B—C1B | 1.321 (4) |
C4A—C5A | 1.422 (6) | P1B—C21B | 1.822 (4) |
C5A—C6A | 1.358 (5) | P1B—C11B | 1.832 (4) |
C11A—C12A | 1.393 (5) | P1B—C31B | 1.847 (3) |
C11A—C16A | 1.399 (5) | C1B—C6B | 1.422 (4) |
C12A—C13A | 1.369 (5) | C1B—C1Bi | 1.444 (7) |
C13A—C14A | 1.365 (6) | C5B—C6B | 1.354 (5) |
C14A—C15A | 1.382 (7) | C5B—C5Bi | 1.427 (8) |
C15A—C16A | 1.389 (5) | C11B—C12B | 1.400 (5) |
C21A—C26A | 1.377 (5) | C11B—C16B | 1.398 (5) |
C21A—C22A | 1.420 (5) | C12B—C13B | 1.377 (5) |
C22A—C23A | 1.381 (5) | C13B—C14B | 1.380 (6) |
C23A—C24A | 1.376 (5) | C14B—C15B | 1.368 (6) |
C24A—C25A | 1.389 (5) | C15B—C16B | 1.400 (6) |
C25A—C26A | 1.396 (5) | C21B—C26B | 1.386 (5) |
C31A—C36A | 1.382 (5) | C21B—C22B | 1.416 (5) |
C31A—C32A | 1.389 (5) | C22B—C23B | 1.397 (5) |
C32A—C33A | 1.389 (5) | C23B—C24B | 1.384 (6) |
C33A—C34A | 1.388 (6) | C24B—C25B | 1.369 (5) |
C34A—C35A | 1.377 (6) | C25B—C26B | 1.396 (5) |
C35A—C36A | 1.405 (5) | C31B—C36B | 1.384 (5) |
C41A—C46A | 1.388 (5) | C31B—C32B | 1.400 (5) |
C41A—C42A | 1.391 (4) | C32B—C33B | 1.388 (5) |
C42A—C43A | 1.385 (5) | C33B—C34B | 1.396 (5) |
C43A—C44A | 1.388 (6) | C34B—C35B | 1.367 (5) |
C44A—C45A | 1.378 (5) | C35B—C36B | 1.396 (5) |
C45A—C46A | 1.392 (5) | O1S—C1S | 1.423 (4) |
C51A—C52A | 1.381 (5) | O2S—C2S | 1.407 (5) |
N2A—Ru1A—N1A | 77.78 (12) | C44A—C45A—C46A | 119.8 (4) |
N2A—Ru1A—P2A | 92.42 (8) | C41A—C46A—C45A | 121.5 (3) |
N1A—Ru1A—P2A | 89.83 (8) | C52A—C51A—C56A | 119.0 (3) |
N2A—Ru1A—P1A | 90.88 (8) | C52A—C51A—P2A | 119.5 (3) |
N1A—Ru1A—P1A | 89.23 (8) | C56A—C51A—P2A | 121.4 (3) |
P2A—Ru1A—P1A | 176.30 (3) | C51A—C52A—C53A | 120.2 (4) |
N2A—Ru1A—Cl2A | 91.74 (8) | C54A—C53A—C52A | 119.9 (4) |
N1A—Ru1A—Cl2A | 169.51 (9) | C55A—C54A—C53A | 120.1 (4) |
P2A—Ru1A—Cl2A | 90.90 (3) | C54A—C55A—C56A | 120.6 (4) |
P1A—Ru1A—Cl2A | 90.67 (3) | C55A—C56A—C51A | 120.2 (4) |
N2A—Ru1A—Cl1A | 170.83 (8) | C62A—C61A—C66A | 118.2 (4) |
N1A—Ru1A—Cl1A | 93.16 (9) | C62A—C61A—P2A | 116.2 (3) |
P2A—Ru1A—Cl1A | 88.95 (3) | C66A—C61A—P2A | 125.2 (3) |
P1A—Ru1A—Cl1A | 87.54 (3) | C63A—C62A—C61A | 121.1 (4) |
Cl2A—Ru1A—Cl1A | 97.31 (3) | C64A—C63A—C62A | 120.6 (5) |
C21A—P1A—C31A | 103.20 (16) | C65A—C64A—C63A | 119.2 (4) |
C21A—P1A—C11A | 105.93 (17) | C64A—C65A—C66A | 121.6 (5) |
C31A—P1A—C11A | 100.90 (15) | C61A—C66A—C65A | 119.2 (4) |
C21A—P1A—Ru1A | 109.31 (11) | N1B—Ru1B—N1Bi | 78.19 (16) |
C31A—P1A—Ru1A | 122.25 (12) | N1B—Ru1B—P1Bi | 92.76 (8) |
C11A—P1A—Ru1A | 113.70 (12) | N1Bi—Ru1B—P1Bi | 91.09 (8) |
C41A—P2A—C61A | 106.71 (16) | N1B—Ru1B—P1B | 91.09 (8) |
C41A—P2A—C51A | 102.31 (15) | N1Bi—Ru1B—P1B | 92.76 (8) |
C61A—P2A—C51A | 102.00 (16) | P1Bi—Ru1B—P1B | 175.04 (4) |
C41A—P2A—Ru1A | 113.46 (11) | N1B—Ru1B—Cl1B | 92.01 (8) |
C61A—P2A—Ru1A | 109.56 (12) | N1Bi—Ru1B—Cl1B | 170.15 (8) |
C51A—P2A—Ru1A | 121.39 (12) | P1Bi—Ru1B—Cl1B | 88.39 (3) |
C1A—N1A—Ru1A | 117.6 (2) | P1B—Ru1B—Cl1B | 88.35 (3) |
C2A—N2A—Ru1A | 118.3 (2) | N1B—Ru1B—Cl1Bi | 170.15 (8) |
N1A—C1A—C6A | 126.7 (4) | N1Bi—Ru1B—Cl1Bi | 92.01 (8) |
N1A—C1A—C2A | 113.4 (3) | P1Bi—Ru1B—Cl1Bi | 88.35 (3) |
C6A—C1A—C2A | 119.9 (3) | P1B—Ru1B—Cl1Bi | 88.39 (3) |
N2A—C2A—C3A | 127.8 (4) | Cl1B—Ru1B—Cl1Bi | 97.81 (4) |
N2A—C2A—C1A | 112.8 (3) | C1B—N1B—Ru1B | 117.2 (2) |
C3A—C2A—C1A | 119.4 (3) | C21B—P1B—C11B | 105.47 (17) |
C4A—C3A—C2A | 118.7 (4) | C21B—P1B—C31B | 103.63 (15) |
C3A—C4A—C5A | 122.0 (4) | C11B—P1B—C31B | 100.28 (16) |
C6A—C5A—C4A | 121.8 (4) | C21B—P1B—Ru1B | 112.07 (12) |
C5A—C6A—C1A | 118.2 (4) | C11B—P1B—Ru1B | 114.46 (11) |
C12A—C11A—C16A | 118.3 (4) | C31B—P1B—Ru1B | 119.29 (11) |
C12A—C11A—P1A | 117.6 (3) | N1B—C1B—C6B | 126.8 (3) |
C16A—C11A—P1A | 124.1 (3) | N1B—C1B—C1Bi | 113.65 (19) |
C13A—C12A—C11A | 120.8 (4) | C6B—C1B—C1Bi | 119.5 (2) |
C14A—C13A—C12A | 120.5 (5) | C6B—C5B—C5Bi | 121.6 (2) |
C13A—C14A—C15A | 120.4 (4) | C5B—C6B—C1B | 118.9 (3) |
C14A—C15A—C16A | 119.6 (4) | C12B—C11B—C16B | 118.6 (4) |
C15A—C16A—C11A | 120.2 (4) | C12B—C11B—P1B | 116.9 (3) |
C26A—C21A—C22A | 117.8 (3) | C16B—C11B—P1B | 124.0 (3) |
C26A—C21A—P1A | 120.5 (3) | C13B—C12B—C11B | 120.6 (4) |
C22A—C21A—P1A | 121.0 (3) | C12B—C13B—C14B | 120.5 (4) |
C23A—C22A—C21A | 120.5 (4) | C15B—C14B—C13B | 120.0 (4) |
C24A—C23A—C22A | 120.8 (4) | C14B—C15B—C16B | 120.6 (4) |
C23A—C24A—C25A | 119.6 (4) | C15B—C16B—C11B | 119.7 (4) |
C24A—C25A—C26A | 119.8 (4) | C26B—C21B—C22B | 118.3 (3) |
C21A—C26A—C25A | 121.5 (3) | C26B—C21B—P1B | 121.7 (3) |
C36A—C31A—C32A | 119.2 (3) | C22B—C21B—P1B | 119.6 (3) |
C36A—C31A—P1A | 121.6 (3) | C23B—C22B—C21B | 120.2 (4) |
C32A—C31A—P1A | 119.1 (3) | C24B—C23B—C22B | 119.8 (4) |
C31A—C32A—C33A | 120.3 (4) | C25B—C24B—C23B | 120.5 (4) |
C32A—C33A—C34A | 120.3 (4) | C24B—C25B—C26B | 120.4 (4) |
C35A—C34A—C33A | 119.9 (4) | C21B—C26B—C25B | 120.8 (4) |
C34A—C35A—C36A | 119.7 (4) | C36B—C31B—C32B | 119.6 (3) |
C31A—C36A—C35A | 120.5 (4) | C36B—C31B—P1B | 120.2 (3) |
C46A—C41A—C42A | 118.0 (3) | C32B—C31B—P1B | 120.2 (3) |
C46A—C41A—P2A | 120.3 (3) | C33B—C32B—C31B | 119.8 (4) |
C42A—C41A—P2A | 121.5 (3) | C32B—C33B—C34B | 120.1 (4) |
C43A—C42A—C41A | 120.5 (4) | C35B—C34B—C33B | 120.0 (4) |
C42A—C43A—C44A | 120.9 (4) | C34B—C35B—C36B | 120.5 (4) |
C45A—C44A—C43A | 119.2 (4) | C31B—C36B—C35B | 120.1 (4) |
Symmetry code: (i) −x+2, y, −z+1/2. |
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