Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680500142X/ac6152sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680500142X/ac6152Isup2.hkl |
CCDC reference: 263565
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS90 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.
[Ru(C10H8N2)(C16H13N3)(CO)](PF6)2·2C3H6O | Z = 2 |
Mr = 938.65 | F(000) = 944 |
Triclinic, P1 | Dx = 1.685 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.0293 (15) Å | Cell parameters from 6669 reflections |
b = 13.1788 (17) Å | θ = 2.2–25.1° |
c = 13.8881 (18) Å | µ = 0.61 mm−1 |
α = 68.211 (2)° | T = 90 K |
β = 72.262 (2)° | Block, orange |
γ = 67.135 (2)° | 0.23 × 0.19 × 0.15 mm |
V = 1850.4 (4) Å3 |
Bruker SMART APEX CCD diffractometer | 6536 independent reflections |
Radiation source: normal-focus sealed tube | 6284 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.013 |
ω scans | θmax = 25.1°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, (1996) | h = −14→13 |
Tmin = 0.852, Tmax = 0.909 | k = −15→15 |
13720 measured reflections | l = −16→16 |
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)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.042P)2 + 2.9426P] where P = (Fo2 + 2Fc2)/3 |
6536 reflections | (Δ/σ)max = 0.01 |
572 parameters | Δρmax = 2.02 e Å−3 |
17 restraints | Δρmin = −0.90 e Å−3 |
Experimental. Data were collected with a Bruker SMART APEX CCD-based diffractometer using /w-scans of width 0.3 °. and 30 s duration at a crystal-to-detector distance of 4.908 cm. Intensity decay over the course of the data collection was evaluated by recollecting the first 50 frames of data at the end of the experiment. No significant decay was noted. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ru1 | 0.431596 (18) | 0.304304 (17) | 0.286510 (16) | 0.01606 (8) | |
O2 | 0.21469 (18) | 0.28627 (17) | 0.46214 (15) | 0.0234 (4) | |
N1 | 0.5463 (2) | 0.21213 (19) | 0.39659 (17) | 0.0192 (5) | |
N2 | 0.4720 (2) | 0.13000 (19) | 0.28985 (17) | 0.0191 (5) | |
N3 | 0.5860 (2) | 0.29287 (19) | 0.15861 (18) | 0.0203 (5) | |
N4 | 0.3530 (2) | 0.38964 (19) | 0.15500 (17) | 0.0181 (5) | |
N5 | 0.2519 (2) | 0.52890 (18) | 0.29769 (18) | 0.0191 (5) | |
C1 | 0.3900 (2) | 0.4778 (2) | 0.2784 (2) | 0.0208 (6) | |
H1A | 0.4237 | 0.4829 | 0.3326 | 0.025* | |
H1B | 0.4264 | 0.5199 | 0.2081 | 0.025* | |
C2 | 0.2956 (2) | 0.2960 (2) | 0.3926 (2) | 0.0178 (5) | |
C3 | 0.5767 (3) | 0.2595 (2) | 0.4509 (2) | 0.0225 (6) | |
H3 | 0.5350 | 0.3382 | 0.4476 | 0.027* | |
C4 | 0.6667 (3) | 0.1980 (3) | 0.5118 (2) | 0.0282 (6) | |
H4 | 0.6864 | 0.2340 | 0.5495 | 0.034* | |
C5 | 0.7278 (3) | 0.0836 (3) | 0.5171 (2) | 0.0303 (7) | |
H5 | 0.7910 | 0.0402 | 0.5575 | 0.036* | |
C6 | 0.6955 (3) | 0.0330 (3) | 0.4627 (2) | 0.0271 (6) | |
H6 | 0.7360 | −0.0458 | 0.4658 | 0.033* | |
C7 | 0.6035 (3) | 0.0983 (2) | 0.4034 (2) | 0.0213 (6) | |
C8 | 0.5599 (2) | 0.0520 (2) | 0.3456 (2) | 0.0203 (6) | |
C9 | 0.6001 (3) | −0.0635 (2) | 0.3483 (2) | 0.0267 (6) | |
H9 | 0.6625 | −0.1176 | 0.3867 | 0.032* | |
C10 | 0.5487 (3) | −0.0985 (3) | 0.2949 (2) | 0.0299 (7) | |
H10 | 0.5756 | −0.1768 | 0.2958 | 0.036* | |
C11 | 0.4574 (3) | −0.0182 (3) | 0.2399 (2) | 0.0283 (6) | |
H11 | 0.4200 | −0.0405 | 0.2032 | 0.034* | |
C12 | 0.4218 (3) | 0.0948 (2) | 0.2393 (2) | 0.0230 (6) | |
H12 | 0.3591 | 0.1498 | 0.2016 | 0.028* | |
C13 | 0.7047 (3) | 0.2483 (2) | 0.1661 (2) | 0.0243 (6) | |
H13 | 0.7273 | 0.2442 | 0.2276 | 0.029* | |
C14 | 0.7959 (3) | 0.2079 (3) | 0.0878 (3) | 0.0299 (7) | |
H14 | 0.8795 | 0.1772 | 0.0952 | 0.036* | |
C15 | 0.7627 (3) | 0.2131 (3) | −0.0012 (3) | 0.0309 (7) | |
H15 | 0.8233 | 0.1841 | −0.0551 | 0.037* | |
C16 | 0.6407 (3) | 0.2610 (2) | −0.0111 (2) | 0.0258 (6) | |
H16 | 0.6166 | 0.2661 | −0.0722 | 0.031* | |
C17 | 0.5536 (3) | 0.3016 (2) | 0.0696 (2) | 0.0215 (6) | |
C18 | 0.4223 (3) | 0.3631 (2) | 0.0648 (2) | 0.0206 (6) | |
C19 | 0.3739 (3) | 0.4028 (2) | −0.0257 (2) | 0.0252 (6) | |
H19 | 0.4216 | 0.3793 | −0.0867 | 0.030* | |
C20 | 0.2551 (3) | 0.4770 (3) | −0.0260 (2) | 0.0271 (6) | |
H20 | 0.2180 | 0.5006 | −0.0854 | 0.032* | |
C21 | 0.1909 (3) | 0.5167 (2) | 0.0609 (2) | 0.0249 (6) | |
H21 | 0.1123 | 0.5732 | 0.0595 | 0.030* | |
C22 | 0.2433 (2) | 0.4725 (2) | 0.1502 (2) | 0.0203 (6) | |
C23 | 0.1818 (2) | 0.5195 (2) | 0.2415 (2) | 0.0192 (5) | |
C24 | 0.0554 (3) | 0.5577 (2) | 0.2690 (2) | 0.0212 (6) | |
H24 | 0.0066 | 0.5532 | 0.2291 | 0.025* | |
C25 | −0.0013 (3) | 0.6025 (2) | 0.3537 (2) | 0.0242 (6) | |
H25 | −0.0883 | 0.6270 | 0.3734 | 0.029* | |
C26 | 0.0706 (3) | 0.6110 (2) | 0.4091 (2) | 0.0244 (6) | |
H26 | 0.0337 | 0.6417 | 0.4675 | 0.029* | |
C27 | 0.1962 (3) | 0.5747 (2) | 0.3791 (2) | 0.0222 (6) | |
H27 | 0.2453 | 0.5820 | 0.4168 | 0.027* | |
O40 | 0.8496 (2) | 0.7299 (2) | 0.7368 (2) | 0.0444 (6) | |
C40 | 0.9481 (3) | 0.7455 (3) | 0.7117 (3) | 0.0291 (7) | |
C41 | 1.0261 (3) | 0.7087 (4) | 0.7911 (3) | 0.0489 (10) | |
H41A | 1.0259 | 0.7766 | 0.8048 | 0.073* | |
H41B | 1.1104 | 0.6669 | 0.7640 | 0.073* | |
H41C | 0.9935 | 0.6585 | 0.8568 | 0.073* | |
C42 | 0.9978 (3) | 0.8022 (3) | 0.6005 (3) | 0.0393 (8) | |
H42A | 0.9383 | 0.8236 | 0.5559 | 0.059* | |
H42B | 1.0751 | 0.7488 | 0.5750 | 0.059* | |
H42C | 1.0127 | 0.8713 | 0.5977 | 0.059* | |
P1 | 0.31613 (7) | 0.45038 (6) | 0.66037 (6) | 0.02540 (17) | |
F1 | 0.32685 (17) | 0.53221 (16) | 0.71618 (14) | 0.0319 (4) | |
F2 | 0.30578 (18) | 0.36835 (17) | 0.60420 (18) | 0.0431 (5) | |
F3A | 0.1772 (4) | 0.5307 (5) | 0.6405 (5) | 0.0192 (10) | 0.50 |
F4A | 0.4541 (4) | 0.3686 (4) | 0.6710 (6) | 0.0312 (11) | 0.50 |
F5A | 0.3684 (6) | 0.5265 (5) | 0.5440 (3) | 0.0226 (9) | 0.50 |
F6A | 0.2608 (7) | 0.3743 (5) | 0.7677 (4) | 0.0394 (12) | 0.50 |
F3B | 0.2025 (12) | 0.5476 (11) | 0.6187 (10) | 0.034 (4)* | 0.25 |
F4B | 0.4233 (9) | 0.3514 (9) | 0.7241 (8) | 0.040 (3)* | 0.25 |
F5B | 0.4032 (11) | 0.4907 (9) | 0.5642 (9) | 0.040 (4)* | 0.25 |
F6B | 0.2148 (11) | 0.4164 (9) | 0.7738 (10) | 0.043 (3)* | 0.25 |
F3C | 0.1736 (11) | 0.5064 (10) | 0.6839 (8) | 0.042 (4)* | 0.25 |
F4C | 0.4636 (10) | 0.4019 (9) | 0.6308 (8) | 0.034 (3)* | 0.25 |
F5C | 0.3238 (10) | 0.5533 (9) | 0.5535 (9) | 0.037 (3)* | 0.25 |
F6C | 0.3139 (11) | 0.3502 (10) | 0.7673 (9) | 0.043 (4)* | 0.25 |
P2A | 0.11117 (14) | 0.92734 (8) | 0.24543 (9) | 0.0239 (2) | 0.80 |
F7A | 0.1455 (3) | 0.8408 (2) | 0.3564 (2) | 0.0472 (7) | 0.80 |
F8A | 0.0807 (3) | 1.0104 (2) | 0.1327 (2) | 0.0430 (7) | 0.80 |
F9A | 0.2485 (2) | 0.8736 (2) | 0.1886 (2) | 0.0465 (7) | 0.80 |
F10A | −0.0242 (3) | 0.9831 (4) | 0.3006 (3) | 0.0659 (10) | 0.80 |
F11A | 0.0713 (3) | 0.8340 (2) | 0.22916 (19) | 0.0419 (6) | 0.80 |
F12A | 0.1555 (2) | 1.0201 (2) | 0.25897 (19) | 0.0323 (5) | 0.80 |
P2B | 0.0569 (8) | 0.9322 (6) | 0.2707 (6) | 0.0473 (19)* | 0.20 |
F7B | 0.0816 (16) | 0.8843 (15) | 0.3821 (12) | 0.089 (2)* | 0.20 |
F8B | 0.0406 (16) | 0.9796 (15) | 0.1478 (12) | 0.089 (2)* | 0.20 |
F9B | 0.1655 (15) | 0.9891 (15) | 0.2274 (14) | 0.089 (2)* | 0.20 |
F10B | −0.0445 (14) | 0.8739 (13) | 0.3022 (12) | 0.089 (2)* | 0.20 |
F11B | 0.1585 (15) | 0.8201 (13) | 0.2388 (13) | 0.089 (2)* | 0.20 |
F12B | −0.0408 (16) | 1.0478 (14) | 0.2833 (15) | 0.089 (2)* | 0.20 |
O50 | 0.0653 (3) | 0.2800 (3) | 0.9581 (2) | 0.0622 (9) | |
C50 | 0.1527 (3) | 0.1977 (3) | 0.9480 (2) | 0.0347 (7) | |
C51 | 0.1551 (4) | 0.1255 (5) | 0.8873 (4) | 0.0617 (12) | |
H51A | 0.0707 | 0.1343 | 0.8860 | 0.093* | |
H51B | 0.1970 | 0.0447 | 0.9207 | 0.093* | |
H51C | 0.1990 | 0.1494 | 0.8149 | 0.093* | |
C52 | 0.2628 (3) | 0.1659 (3) | 0.9939 (3) | 0.0416 (8) | |
H52A | 0.3336 | 0.1739 | 0.9367 | 0.062* | |
H52B | 0.2803 | 0.0860 | 1.0387 | 0.062* | |
H52C | 0.2471 | 0.2168 | 1.0363 | 0.062* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.01439 (12) | 0.01498 (12) | 0.01493 (12) | −0.00371 (8) | −0.00327 (8) | −0.00059 (8) |
O2 | 0.0213 (10) | 0.0265 (10) | 0.0192 (10) | −0.0087 (8) | −0.0004 (8) | −0.0044 (8) |
N1 | 0.0155 (11) | 0.0200 (11) | 0.0173 (11) | −0.0052 (9) | −0.0026 (9) | −0.0006 (9) |
N2 | 0.0180 (11) | 0.0190 (11) | 0.0152 (11) | −0.0055 (9) | −0.0006 (9) | −0.0018 (9) |
N3 | 0.0195 (12) | 0.0168 (11) | 0.0207 (12) | −0.0068 (9) | −0.0028 (9) | −0.0006 (9) |
N4 | 0.0180 (11) | 0.0168 (11) | 0.0160 (11) | −0.0061 (9) | −0.0026 (9) | −0.0008 (9) |
N5 | 0.0190 (12) | 0.0148 (11) | 0.0191 (11) | −0.0048 (9) | −0.0044 (9) | 0.0000 (9) |
C1 | 0.0177 (13) | 0.0199 (13) | 0.0223 (14) | −0.0068 (11) | −0.0045 (11) | −0.0018 (11) |
C2 | 0.0201 (14) | 0.0144 (12) | 0.0186 (13) | −0.0036 (10) | −0.0093 (12) | −0.0018 (10) |
C3 | 0.0200 (14) | 0.0234 (14) | 0.0226 (14) | −0.0075 (11) | −0.0039 (11) | −0.0043 (11) |
C4 | 0.0267 (16) | 0.0338 (16) | 0.0252 (15) | −0.0114 (13) | −0.0082 (12) | −0.0048 (13) |
C5 | 0.0240 (15) | 0.0328 (17) | 0.0285 (16) | −0.0052 (13) | −0.0123 (13) | −0.0008 (13) |
C6 | 0.0223 (15) | 0.0232 (14) | 0.0272 (15) | −0.0021 (12) | −0.0070 (12) | −0.0013 (12) |
C7 | 0.0190 (13) | 0.0213 (14) | 0.0170 (13) | −0.0061 (11) | −0.0015 (11) | −0.0002 (11) |
C8 | 0.0182 (13) | 0.0199 (13) | 0.0155 (13) | −0.0054 (11) | −0.0006 (10) | 0.0002 (11) |
C9 | 0.0266 (15) | 0.0191 (14) | 0.0239 (15) | −0.0017 (12) | −0.0045 (12) | −0.0009 (12) |
C10 | 0.0357 (17) | 0.0183 (14) | 0.0297 (16) | −0.0067 (13) | −0.0036 (13) | −0.0045 (12) |
C11 | 0.0343 (17) | 0.0272 (15) | 0.0253 (15) | −0.0130 (13) | −0.0029 (13) | −0.0081 (12) |
C12 | 0.0232 (14) | 0.0234 (14) | 0.0187 (14) | −0.0074 (11) | −0.0040 (11) | −0.0018 (11) |
C13 | 0.0208 (14) | 0.0221 (14) | 0.0273 (15) | −0.0082 (11) | −0.0042 (12) | −0.0029 (12) |
C14 | 0.0199 (15) | 0.0267 (15) | 0.0369 (17) | −0.0055 (12) | −0.0002 (13) | −0.0082 (13) |
C15 | 0.0267 (16) | 0.0295 (16) | 0.0309 (16) | −0.0060 (13) | 0.0031 (13) | −0.0123 (13) |
C16 | 0.0267 (15) | 0.0225 (14) | 0.0239 (15) | −0.0065 (12) | −0.0012 (12) | −0.0061 (12) |
C17 | 0.0225 (14) | 0.0171 (13) | 0.0204 (14) | −0.0084 (11) | −0.0012 (11) | −0.0003 (11) |
C18 | 0.0221 (14) | 0.0163 (13) | 0.0185 (13) | −0.0072 (11) | −0.0006 (11) | −0.0008 (11) |
C19 | 0.0294 (16) | 0.0255 (14) | 0.0160 (14) | −0.0094 (12) | −0.0012 (12) | −0.0024 (11) |
C20 | 0.0294 (16) | 0.0294 (15) | 0.0170 (14) | −0.0080 (13) | −0.0080 (12) | 0.0008 (12) |
C21 | 0.0230 (14) | 0.0239 (14) | 0.0209 (14) | −0.0040 (12) | −0.0062 (12) | −0.0007 (12) |
C22 | 0.0183 (13) | 0.0193 (13) | 0.0191 (13) | −0.0065 (11) | −0.0038 (11) | −0.0001 (11) |
C23 | 0.0197 (13) | 0.0162 (12) | 0.0168 (13) | −0.0054 (10) | −0.0046 (11) | 0.0012 (10) |
C24 | 0.0192 (14) | 0.0203 (13) | 0.0211 (14) | −0.0053 (11) | −0.0063 (11) | −0.0016 (11) |
C25 | 0.0191 (14) | 0.0206 (14) | 0.0260 (15) | −0.0035 (11) | −0.0030 (11) | −0.0031 (12) |
C26 | 0.0267 (15) | 0.0198 (14) | 0.0235 (14) | −0.0054 (11) | −0.0033 (12) | −0.0058 (11) |
C27 | 0.0260 (15) | 0.0159 (13) | 0.0234 (14) | −0.0054 (11) | −0.0070 (12) | −0.0035 (11) |
O40 | 0.0364 (14) | 0.0502 (15) | 0.0561 (16) | −0.0210 (12) | −0.0051 (12) | −0.0203 (13) |
C40 | 0.0238 (16) | 0.0280 (15) | 0.0383 (18) | −0.0015 (12) | −0.0070 (13) | −0.0185 (14) |
C41 | 0.037 (2) | 0.063 (3) | 0.044 (2) | 0.0073 (18) | −0.0155 (17) | −0.0303 (19) |
C42 | 0.0341 (18) | 0.046 (2) | 0.0382 (19) | −0.0084 (15) | −0.0054 (15) | −0.0184 (16) |
P1 | 0.0227 (4) | 0.0212 (4) | 0.0314 (4) | −0.0070 (3) | −0.0060 (3) | −0.0057 (3) |
F1 | 0.0351 (10) | 0.0363 (10) | 0.0274 (9) | −0.0154 (8) | −0.0001 (8) | −0.0126 (8) |
F2 | 0.0327 (10) | 0.0355 (10) | 0.0733 (15) | −0.0047 (8) | −0.0189 (10) | −0.0278 (10) |
F3A | 0.006 (2) | 0.022 (2) | 0.025 (3) | −0.0038 (18) | 0.000 (2) | −0.005 (2) |
F4A | 0.022 (2) | 0.016 (2) | 0.054 (4) | 0.0027 (18) | −0.024 (3) | −0.005 (3) |
F5A | 0.015 (3) | 0.037 (3) | 0.015 (2) | −0.012 (2) | 0.004 (2) | −0.008 (2) |
F6A | 0.048 (4) | 0.035 (3) | 0.030 (2) | −0.028 (3) | −0.014 (3) | 0.017 (2) |
P2A | 0.0277 (6) | 0.0239 (5) | 0.0208 (5) | −0.0078 (5) | −0.0093 (5) | −0.0035 (4) |
F7A | 0.078 (2) | 0.0492 (16) | 0.0276 (13) | −0.0340 (15) | −0.0324 (14) | 0.0076 (11) |
F8A | 0.0516 (16) | 0.0407 (15) | 0.0359 (14) | −0.0206 (12) | −0.0279 (12) | 0.0120 (11) |
F9A | 0.0302 (13) | 0.0531 (16) | 0.0650 (18) | −0.0028 (11) | −0.0085 (12) | −0.0376 (14) |
F10A | 0.0320 (17) | 0.095 (3) | 0.081 (2) | −0.0231 (19) | 0.0170 (15) | −0.055 (2) |
F11A | 0.0686 (18) | 0.0412 (14) | 0.0318 (13) | −0.0337 (13) | −0.0257 (12) | 0.0029 (11) |
F12A | 0.0329 (12) | 0.0301 (12) | 0.0373 (14) | −0.0103 (10) | −0.0059 (10) | −0.0134 (10) |
O50 | 0.0449 (16) | 0.0593 (18) | 0.0367 (15) | 0.0175 (14) | −0.0023 (12) | −0.0039 (13) |
C50 | 0.0268 (17) | 0.0412 (19) | 0.0216 (15) | −0.0060 (14) | −0.0020 (13) | −0.0003 (14) |
C51 | 0.047 (2) | 0.095 (4) | 0.055 (3) | −0.026 (2) | −0.007 (2) | −0.033 (3) |
C52 | 0.0383 (19) | 0.046 (2) | 0.040 (2) | −0.0192 (16) | −0.0112 (16) | −0.0022 (16) |
Ru1—N1 | 2.079 (2) | C21—H21 | 0.9500 |
Ru1—N2 | 2.141 (2) | C22—C23 | 1.481 (4) |
Ru1—N3 | 2.145 (2) | C23—C24 | 1.380 (4) |
Ru1—N4 | 2.048 (2) | C24—C25 | 1.383 (4) |
Ru1—C1 | 2.108 (3) | C24—H24 | 0.9500 |
Ru1—C2 | 1.846 (3) | C25—C26 | 1.376 (4) |
O2—C2 | 1.153 (3) | C25—H25 | 0.9500 |
N1—C3 | 1.337 (4) | C26—C27 | 1.374 (4) |
N1—C7 | 1.365 (4) | C26—H26 | 0.9500 |
N2—C12 | 1.338 (4) | C27—H27 | 0.9500 |
N2—C8 | 1.355 (4) | O40—C40 | 1.205 (4) |
N3—C13 | 1.337 (4) | C40—C41 | 1.488 (5) |
N3—C17 | 1.359 (4) | C40—C42 | 1.493 (5) |
N4—C22 | 1.348 (4) | C41—H41A | 0.9800 |
N4—C18 | 1.360 (4) | C41—H41B | 0.9800 |
N5—C27 | 1.350 (4) | C41—H41C | 0.9800 |
N5—C23 | 1.374 (4) | C42—H42A | 0.9800 |
N5—C1 | 1.510 (3) | C42—H42B | 0.9800 |
C1—H1A | 0.9900 | C42—H42C | 0.9800 |
C1—H1B | 0.9900 | P1—F5B | 1.489 (12) |
C3—C4 | 1.382 (4) | P1—F3C | 1.564 (12) |
C3—H3 | 0.9500 | P1—F3B | 1.554 (14) |
C4—C5 | 1.382 (4) | P1—F6A | 1.573 (4) |
C4—H4 | 0.9500 | P1—F6C | 1.580 (12) |
C5—C6 | 1.386 (5) | P1—F5C | 1.604 (12) |
C5—H5 | 0.9500 | P1—F1 | 1.6031 (18) |
C6—C7 | 1.390 (4) | P1—F4A | 1.606 (4) |
C6—H6 | 0.9500 | P1—F2 | 1.607 (2) |
C7—C8 | 1.471 (4) | P1—F4C | 1.611 (11) |
C8—C9 | 1.395 (4) | P1—F4B | 1.636 (11) |
C9—C10 | 1.379 (5) | P1—F5A | 1.637 (4) |
C9—H9 | 0.9500 | P2A—F11A | 1.590 (2) |
C10—C11 | 1.385 (4) | P2A—F9A | 1.601 (3) |
C10—H10 | 0.9500 | P2A—F8A | 1.596 (2) |
C11—C12 | 1.378 (4) | P2A—F7A | 1.601 (2) |
C11—H11 | 0.9500 | P2A—F10A | 1.583 (3) |
C12—H12 | 0.9500 | P2A—F12A | 1.598 (2) |
C13—C14 | 1.385 (4) | P2B—F7B | 1.514 (15) |
C13—H13 | 0.9500 | P2B—F12B | 1.554 (15) |
C14—C15 | 1.381 (5) | P2B—F10B | 1.557 (14) |
C14—H14 | 0.9500 | P2B—F9B | 1.606 (15) |
C15—C16 | 1.382 (4) | P2B—F11B | 1.621 (14) |
C15—H15 | 0.9500 | P2B—F8B | 1.631 (15) |
C16—C17 | 1.390 (4) | O50—C50 | 1.200 (4) |
C16—H16 | 0.9500 | C50—C51 | 1.476 (6) |
C17—C18 | 1.478 (4) | C50—C52 | 1.490 (5) |
C18—C19 | 1.383 (4) | C51—H51A | 0.9800 |
C19—C20 | 1.384 (4) | C51—H51B | 0.9800 |
C19—H19 | 0.9500 | C51—H51C | 0.9800 |
C20—C21 | 1.382 (4) | C52—H52A | 0.9800 |
C20—H20 | 0.9500 | C52—H52B | 0.9800 |
C21—C22 | 1.390 (4) | C52—H52C | 0.9800 |
N4—Ru1—C2 | 101.69 (10) | C26—C25—C24 | 118.8 (3) |
N1—Ru1—C2 | 90.42 (10) | C26—C25—H25 | 120.6 |
N1—Ru1—N2 | 77.12 (9) | C24—C25—H25 | 120.6 |
N1—Ru1—N4 | 167.70 (9) | C27—C26—C25 | 119.4 (3) |
N2—Ru1—N3 | 80.53 (8) | C27—C26—H26 | 120.3 |
N3—Ru1—N4 | 76.52 (9) | C25—C26—H26 | 120.3 |
N1—Ru1—C1 | 104.65 (10) | N5—C27—C26 | 121.9 (3) |
N2—Ru1—C1 | 178.13 (10) | N5—C27—H27 | 119.1 |
N3—Ru1—C1 | 98.77 (10) | C26—C27—H27 | 119.1 |
N3—Ru1—C2 | 171.23 (10) | O40—C40—C41 | 121.1 (3) |
N4—Ru1—C1 | 77.92 (10) | O40—C40—C42 | 122.1 (3) |
C1—Ru1—C2 | 89.16 (11) | C41—C40—C42 | 116.8 (3) |
C2—Ru1—N2 | 91.43 (10) | C40—C41—H41A | 109.5 |
N4—Ru1—N2 | 100.23 (9) | C40—C41—H41B | 109.5 |
N1—Ru1—N3 | 91.19 (9) | H41A—C41—H41B | 109.5 |
C3—N1—C7 | 119.2 (2) | C40—C41—H41C | 109.5 |
C3—N1—Ru1 | 124.22 (19) | H41A—C41—H41C | 109.5 |
C7—N1—Ru1 | 116.18 (18) | H41B—C41—H41C | 109.5 |
C12—N2—C8 | 119.3 (2) | C40—C42—H42A | 109.5 |
C12—N2—Ru1 | 125.65 (19) | C40—C42—H42B | 109.5 |
C8—N2—Ru1 | 115.00 (18) | H42A—C42—H42B | 109.5 |
C13—N3—C17 | 118.9 (2) | C40—C42—H42C | 109.5 |
C13—N3—Ru1 | 126.7 (2) | H42A—C42—H42C | 109.5 |
C17—N3—Ru1 | 111.42 (18) | H42B—C42—H42C | 109.5 |
C22—N4—C18 | 118.6 (2) | O50—C50—C51 | 120.5 (4) |
C22—N4—Ru1 | 125.52 (18) | O50—C50—C52 | 121.8 (4) |
C18—N4—Ru1 | 115.75 (18) | C51—C50—C52 | 117.7 (3) |
C27—N5—C23 | 119.6 (2) | C50—C52—H52A | 109.5 |
C27—N5—C1 | 118.5 (2) | C50—C52—H52B | 109.5 |
C23—N5—C1 | 121.6 (2) | H52A—C52—H52B | 109.5 |
Ru1—C1—N5 | 107.35 (16) | C50—C52—H52C | 109.5 |
N5—C1—H1A | 110.2 | H52A—C52—H52C | 109.5 |
Ru1—C1—H1A | 110.2 | H52B—C52—H52C | 109.5 |
N5—C1—H1B | 110.2 | C50—C51—H51A | 109.5 |
Ru1—C1—H1B | 110.2 | C50—C51—H51B | 109.5 |
H1A—C1—H1B | 108.5 | H51A—C51—H51B | 109.5 |
Ru1—C2—O2 | 176.5 (2) | C50—C51—H51C | 109.5 |
N1—C3—C4 | 122.3 (3) | H51A—C51—H51C | 109.5 |
N1—C3—H3 | 118.9 | H51B—C51—H51C | 109.5 |
C4—C3—H3 | 118.9 | F5B—P1—F3B | 92.9 (6) |
C5—C4—C3 | 119.2 (3) | F3C—P1—F6C | 92.4 (6) |
C5—C4—H4 | 120.4 | F3C—P1—F5C | 89.4 (6) |
C3—C4—H4 | 120.4 | F6C—P1—F5C | 177.0 (5) |
C4—C5—C6 | 119.0 (3) | F5B—P1—F1 | 91.2 (4) |
C4—C5—H5 | 120.5 | F3C—P1—F1 | 87.8 (4) |
C6—C5—H5 | 120.5 | F3B—P1—F1 | 89.1 (4) |
C5—C6—C7 | 119.5 (3) | F6A—P1—F1 | 93.0 (2) |
C5—C6—H6 | 120.2 | F6C—P1—F1 | 91.9 (4) |
C7—C6—H6 | 120.2 | F5C—P1—F1 | 85.8 (4) |
N1—C7—C6 | 120.8 (3) | F6A—P1—F4A | 92.3 (4) |
N1—C7—C8 | 115.5 (2) | F1—P1—F4A | 91.03 (16) |
C6—C7—C8 | 123.7 (3) | F5B—P1—F2 | 88.7 (4) |
N2—C8—C9 | 120.6 (3) | F3C—P1—F2 | 92.4 (4) |
N2—C8—C7 | 114.9 (2) | F3B—P1—F2 | 91.0 (4) |
C9—C8—C7 | 124.5 (3) | F6A—P1—F2 | 87.1 (2) |
C10—C9—C8 | 119.6 (3) | F6C—P1—F2 | 88.1 (4) |
C10—C9—H9 | 120.2 | F5C—P1—F2 | 94.2 (4) |
C8—C9—H9 | 120.2 | F1—P1—F2 | 179.83 (12) |
C9—C10—C11 | 119.2 (3) | F4A—P1—F2 | 88.85 (16) |
C9—C10—H10 | 120.4 | F3C—P1—F4C | 175.8 (6) |
C11—C10—H10 | 120.4 | F6C—P1—F4C | 91.4 (5) |
C12—C11—C10 | 118.8 (3) | F5C—P1—F4C | 86.7 (5) |
C12—C11—H11 | 120.6 | F1—P1—F4C | 90.3 (4) |
C10—C11—H11 | 120.6 | F2—P1—F4C | 89.6 (4) |
N2—C12—C11 | 122.6 (3) | F5B—P1—F4B | 94.9 (6) |
N2—C12—H12 | 118.7 | F3B—P1—F4B | 170.1 (6) |
C11—C12—H12 | 118.7 | F1—P1—F4B | 84.8 (3) |
N3—C13—C14 | 122.6 (3) | F2—P1—F4B | 95.2 (3) |
N3—C13—H13 | 118.7 | F6A—P1—F5A | 175.5 (2) |
C14—C13—H13 | 118.7 | F1—P1—F5A | 91.08 (16) |
C15—C14—C13 | 118.7 (3) | F4A—P1—F5A | 89.6 (3) |
C15—C14—H14 | 120.7 | F2—P1—F5A | 88.80 (17) |
C13—C14—H14 | 120.7 | F11A—P2A—F9A | 89.54 (15) |
C14—C15—C16 | 119.4 (3) | F11A—P2A—F8A | 89.32 (14) |
C14—C15—H15 | 120.3 | F9A—P2A—F8A | 88.90 (16) |
C16—C15—H15 | 120.3 | F11A—P2A—F7A | 89.74 (13) |
C15—C16—C17 | 119.2 (3) | F9A—P2A—F7A | 89.25 (17) |
C15—C16—H16 | 120.4 | F8A—P2A—F7A | 177.93 (19) |
C17—C16—H16 | 120.4 | F11A—P2A—F10A | 91.51 (19) |
N3—C17—C16 | 121.2 (3) | F9A—P2A—F10A | 178.76 (19) |
N3—C17—C18 | 114.3 (2) | F8A—P2A—F10A | 90.45 (19) |
C16—C17—C18 | 124.4 (3) | F7A—P2A—F10A | 91.4 (2) |
N4—C18—C19 | 121.3 (3) | F11A—P2A—F12A | 178.05 (18) |
N4—C18—C17 | 114.2 (2) | F9A—P2A—F12A | 88.57 (15) |
C19—C18—C17 | 124.2 (3) | F8A—P2A—F12A | 90.17 (14) |
C20—C19—C18 | 119.0 (3) | F7A—P2A—F12A | 90.71 (14) |
C20—C19—H19 | 120.5 | F10A—P2A—F12A | 90.38 (16) |
C18—C19—H19 | 120.5 | F7B—P2B—F12B | 96.8 (10) |
C21—C20—C19 | 119.4 (3) | F7B—P2B—F10B | 91.7 (10) |
C21—C20—H20 | 120.3 | F12B—P2B—F10B | 91.3 (10) |
C19—C20—H20 | 120.3 | F7B—P2B—F9B | 92.7 (10) |
C20—C21—C22 | 118.9 (3) | F12B—P2B—F9B | 91.7 (10) |
C20—C21—H21 | 120.6 | F10B—P2B—F9B | 174.3 (9) |
C22—C21—H21 | 120.6 | F7B—P2B—F11B | 91.6 (9) |
N4—C22—C21 | 121.5 (3) | F12B—P2B—F11B | 171.4 (9) |
N4—C22—C23 | 118.1 (2) | F10B—P2B—F11B | 90.0 (9) |
C21—C22—C23 | 120.4 (2) | F9B—P2B—F11B | 86.3 (10) |
N5—C23—C24 | 119.4 (2) | F7B—P2B—F8B | 175.9 (11) |
N5—C23—C22 | 119.3 (2) | F12B—P2B—F8B | 86.4 (10) |
C24—C23—C22 | 121.3 (2) | F10B—P2B—F8B | 90.6 (9) |
C23—C24—C25 | 120.9 (3) | F9B—P2B—F8B | 84.7 (10) |
C23—C24—H24 | 119.6 | F11B—P2B—F8B | 85.1 (9) |
C25—C24—H24 | 119.6 | ||
C2—Ru1—N1—C3 | −86.0 (2) | Ru1—N2—C8—C7 | 6.1 (3) |
N4—Ru1—N1—C3 | 103.8 (4) | N1—C7—C8—N2 | 2.5 (3) |
C1—Ru1—N1—C3 | 3.2 (2) | C6—C7—C8—N2 | −178.1 (3) |
N2—Ru1—N1—C3 | −177.4 (2) | N1—C7—C8—C9 | −175.4 (3) |
N3—Ru1—N1—C3 | 102.6 (2) | C6—C7—C8—C9 | 4.0 (4) |
C2—Ru1—N1—C7 | 101.5 (2) | N2—C8—C9—C10 | −0.8 (4) |
N4—Ru1—N1—C7 | −68.7 (5) | C7—C8—C9—C10 | 177.0 (3) |
C1—Ru1—N1—C7 | −169.26 (19) | C8—C9—C10—C11 | −0.4 (4) |
N2—Ru1—N1—C7 | 10.13 (18) | C9—C10—C11—C12 | 0.8 (5) |
N3—Ru1—N1—C7 | −69.88 (19) | C8—N2—C12—C11 | −1.2 (4) |
C2—Ru1—N2—C12 | 83.8 (2) | Ru1—N2—C12—C11 | 176.0 (2) |
N4—Ru1—N2—C12 | −18.3 (2) | C10—C11—C12—N2 | 0.0 (4) |
N1—Ru1—N2—C12 | 173.9 (2) | C17—N3—C13—C14 | −1.6 (4) |
N3—Ru1—N2—C12 | −92.6 (2) | Ru1—N3—C13—C14 | 157.0 (2) |
C2—Ru1—N2—C8 | −98.8 (2) | N3—C13—C14—C15 | −0.5 (4) |
N4—Ru1—N2—C8 | 159.06 (18) | C13—C14—C15—C16 | 1.7 (5) |
N1—Ru1—N2—C8 | −8.68 (18) | C14—C15—C16—C17 | −0.8 (4) |
N3—Ru1—N2—C8 | 84.74 (19) | C13—N3—C17—C16 | 2.6 (4) |
N4—Ru1—N3—C13 | 175.1 (2) | Ru1—N3—C17—C16 | −159.2 (2) |
N1—Ru1—N3—C13 | −5.2 (2) | C13—N3—C17—C18 | −173.8 (2) |
C1—Ru1—N3—C13 | 99.8 (2) | Ru1—N3—C17—C18 | 24.4 (3) |
N2—Ru1—N3—C13 | −81.9 (2) | C15—C16—C17—N3 | −1.4 (4) |
N4—Ru1—N3—C17 | −24.94 (18) | C15—C16—C17—C18 | 174.6 (3) |
N1—Ru1—N3—C17 | 154.80 (18) | C22—N4—C18—C19 | −12.3 (4) |
C1—Ru1—N3—C17 | −100.18 (19) | Ru1—N4—C18—C19 | 171.2 (2) |
N2—Ru1—N3—C17 | 78.07 (18) | C22—N4—C18—C17 | 161.0 (2) |
C2—Ru1—N4—C22 | 34.4 (2) | Ru1—N4—C18—C17 | −15.5 (3) |
N1—Ru1—N4—C22 | −155.6 (4) | N3—C17—C18—N4 | −7.0 (3) |
C1—Ru1—N4—C22 | −52.2 (2) | C16—C17—C18—N4 | 176.8 (3) |
N2—Ru1—N4—C22 | 128.0 (2) | N3—C17—C18—C19 | 166.2 (3) |
N3—Ru1—N4—C22 | −154.4 (2) | C16—C17—C18—C19 | −10.1 (4) |
C2—Ru1—N4—C18 | −149.37 (19) | N4—C18—C19—C20 | 4.4 (4) |
N1—Ru1—N4—C18 | 20.6 (5) | C17—C18—C19—C20 | −168.3 (3) |
C1—Ru1—N4—C18 | 124.0 (2) | C18—C19—C20—C21 | 4.8 (4) |
N2—Ru1—N4—C18 | −55.75 (19) | C19—C20—C21—C22 | −6.0 (4) |
N3—Ru1—N4—C18 | 21.83 (18) | C18—N4—C22—C21 | 11.1 (4) |
C27—N5—C1—Ru1 | 121.7 (2) | Ru1—N4—C22—C21 | −172.7 (2) |
C23—N5—C1—Ru1 | −51.7 (3) | C18—N4—C22—C23 | −166.1 (2) |
C2—Ru1—C1—N5 | −36.20 (18) | Ru1—N4—C22—C23 | 10.1 (3) |
N4—Ru1—C1—N5 | 65.95 (17) | C20—C21—C22—N4 | −2.1 (4) |
N1—Ru1—C1—N5 | −126.42 (17) | C20—C21—C22—C23 | 175.1 (3) |
N3—Ru1—C1—N5 | 140.03 (17) | C27—N5—C23—C24 | 0.3 (4) |
C7—N1—C3—C4 | 1.9 (4) | C1—N5—C23—C24 | 173.7 (2) |
Ru1—N1—C3—C4 | −170.4 (2) | C27—N5—C23—C22 | 178.2 (2) |
N1—C3—C4—C5 | −0.1 (4) | C1—N5—C23—C22 | −8.5 (4) |
C3—C4—C5—C6 | −1.1 (5) | N4—C22—C23—N5 | 34.0 (4) |
C4—C5—C6—C7 | 0.5 (5) | C21—C22—C23—N5 | −143.2 (3) |
C3—N1—C7—C6 | −2.5 (4) | N4—C22—C23—C24 | −148.2 (3) |
Ru1—N1—C7—C6 | 170.4 (2) | C21—C22—C23—C24 | 34.5 (4) |
C3—N1—C7—C8 | 176.9 (2) | N5—C23—C24—C25 | −1.6 (4) |
Ru1—N1—C7—C8 | −10.2 (3) | C22—C23—C24—C25 | −179.4 (2) |
C5—C6—C7—N1 | 1.3 (4) | C23—C24—C25—C26 | 1.5 (4) |
C5—C6—C7—C8 | −178.0 (3) | C24—C25—C26—C27 | −0.2 (4) |
C12—N2—C8—C9 | 1.6 (4) | C23—N5—C27—C26 | 1.0 (4) |
Ru1—N2—C8—C9 | −175.9 (2) | C1—N5—C27—C26 | −172.5 (2) |
C12—N2—C8—C7 | −176.4 (2) | C25—C26—C27—N5 | −1.1 (4) |