Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805032216/om6263sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805032216/om6263Isup2.hkl |
CCDC reference: 289869
Key indicators
- Single-crystal X-ray study
- T = 100 K
- R factor = 0.033
- wR factor = 0.088
- Data-to-parameter ratio = 12.3
checkCIF/PLATON results
No syntax errors found No errors found in this datablock
Data collection: SMART (Bruker, 1999); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: UdMX (local program).
[Ru(C2H3N)(C19H12BrN5)(C13H10N4)](PF6)2·0.5C2H3N | F(000) = 4216 |
Mr = 1065.09 | Dx = 1.842 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54178 Å |
Hall symbol: -C 2yc | Cell parameters from 7159 reflections |
a = 37.3866 (4) Å | θ = 3.0–72.6° |
b = 13.9391 (2) Å | µ = 6.25 mm−1 |
c = 15.3229 (2) Å | T = 100 K |
β = 105.906 (1)° | Block, orange |
V = 7679.57 (17) Å3 | 0.45 × 0.40 × 0.25 mm |
Z = 8 |
Bruker SMART 2000 diffractometer | 7443 independent reflections |
Radiation source: Sealed Tube | 7399 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
Detector resolution: 5.5 pixels mm-1 | θmax = 72.7°, θmin = 2.5° |
ω scans | h = −45→42 |
Absorption correction: multi-scan (SADABS; Sheldrick,1996) | k = −17→17 |
Tmin = 0.110, Tmax = 0.210 | l = −18→18 |
91815 measured reflections |
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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.088 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0549P)2 + 23.72P] where P = (Fo2 + 2Fc2)/3 |
7443 reflections | (Δ/σ)max = 0.003 |
604 parameters | Δρmax = 0.95 e Å−3 |
0 restraints | Δρmin = −0.42 e Å−3 |
Experimental. X-ray crystallographic data for I were collected from a single-crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Platform diffractometer, equipped with a Bruker SMART 2 K Charged-Coupled Device (CCD) Area Detector using the program SMART and normal focus sealed tube source graphite monochromated Cu—Kα radiation. The crystal-to-detector distance was 4.908 cm, and the data collection was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning. The initial unit-cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 9.0 degree scan in 30 frames over four different parts of the reciprocal space (120 frames total). One complete sphere of data was collected, to better than 0.8 Å resolution. Upon completion of the data collection, the first 101 frames were recollected in order to improve the decay correction analysis. |
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 | 0.142574 (5) | 0.307354 (13) | 0.313088 (12) | 0.01971 (7) | |
N1 | 0.18185 (6) | 0.25072 (15) | 0.42554 (14) | 0.0219 (4) | |
N2 | 0.14767 (6) | 0.17625 (15) | 0.27284 (14) | 0.0201 (4) | |
N3 | 0.10344 (6) | 0.30530 (14) | 0.18457 (14) | 0.0208 (4) | |
N4 | 0.17406 (6) | 0.02365 (15) | 0.30553 (14) | 0.0223 (4) | |
N5 | 0.12660 (6) | 0.05402 (15) | 0.16698 (14) | 0.0214 (4) | |
N6 | 0.13519 (6) | 0.44375 (16) | 0.36328 (14) | 0.0259 (5) | |
N7 | 0.08293 (7) | 0.37067 (19) | 0.38041 (16) | 0.0329 (5) | |
N8 | 0.07311 (7) | 0.21884 (19) | 0.36325 (16) | 0.0333 (5) | |
N9 | 0.10739 (7) | 0.0772 (2) | 0.40972 (18) | 0.0378 (6) | |
N10 | 0.18430 (6) | 0.35710 (14) | 0.25505 (14) | 0.0211 (4) | |
C1 | 0.19749 (7) | 0.29214 (19) | 0.50608 (18) | 0.0253 (5) | |
H1 | 0.1920 | 0.3575 | 0.5143 | 0.030* | |
C2 | 0.22131 (8) | 0.2435 (2) | 0.57765 (18) | 0.0289 (6) | |
H2 | 0.2319 | 0.2751 | 0.6337 | 0.035* | |
C3 | 0.22954 (8) | 0.1483 (2) | 0.56650 (18) | 0.0295 (6) | |
H3 | 0.2456 | 0.1135 | 0.6150 | 0.035* | |
C4 | 0.21411 (7) | 0.10421 (19) | 0.48358 (18) | 0.0264 (5) | |
H4 | 0.2196 | 0.0391 | 0.4741 | 0.032* | |
C5 | 0.19059 (7) | 0.15691 (19) | 0.41489 (17) | 0.0228 (5) | |
C6 | 0.17111 (7) | 0.11446 (18) | 0.32693 (16) | 0.0213 (5) | |
C7 | 0.15058 (7) | −0.00418 (18) | 0.22590 (16) | 0.0210 (5) | |
C8 | 0.12654 (7) | 0.14395 (17) | 0.19304 (16) | 0.0203 (5) | |
C9 | 0.10076 (7) | 0.21776 (17) | 0.14222 (16) | 0.0201 (5) | |
C10 | 0.07427 (7) | 0.19725 (18) | 0.06221 (18) | 0.0244 (5) | |
H10 | 0.0737 | 0.1364 | 0.0339 | 0.029* | |
C11 | 0.04833 (7) | 0.26812 (19) | 0.02370 (18) | 0.0271 (5) | |
H11 | 0.0296 | 0.2562 | −0.0312 | 0.033* | |
C12 | 0.05043 (7) | 0.35576 (19) | 0.06679 (18) | 0.0263 (5) | |
H12 | 0.0328 | 0.4046 | 0.0422 | 0.032* | |
C13 | 0.07832 (7) | 0.37222 (18) | 0.14600 (17) | 0.0233 (5) | |
H13 | 0.0797 | 0.4334 | 0.1741 | 0.028* | |
C14 | 0.14952 (7) | −0.10704 (18) | 0.20241 (16) | 0.0222 (5) | |
C15 | 0.17283 (7) | −0.17269 (19) | 0.25924 (18) | 0.0262 (5) | |
H15 | 0.1902 | −0.1510 | 0.3133 | 0.031* | |
C16 | 0.17092 (8) | −0.26936 (19) | 0.23746 (19) | 0.0277 (5) | |
H16 | 0.1872 | −0.3141 | 0.2752 | 0.033* | |
C17 | 0.14502 (8) | −0.29930 (17) | 0.16033 (19) | 0.0250 (5) | |
C18 | 0.12144 (10) | −0.2361 (2) | 0.1032 (2) | 0.0427 (8) | |
H18 | 0.1037 | −0.2586 | 0.0502 | 0.051* | |
C19 | 0.12387 (10) | −0.1394 (2) | 0.1242 (2) | 0.0394 (7) | |
H19 | 0.1079 | −0.0950 | 0.0850 | 0.047* | |
C21 | 0.15932 (9) | 0.5177 (2) | 0.37773 (18) | 0.0309 (6) | |
H21 | 0.1820 | 0.5105 | 0.3616 | 0.037* | |
C22 | 0.15242 (11) | 0.6040 (2) | 0.4153 (2) | 0.0402 (7) | |
H22 | 0.1704 | 0.6541 | 0.4266 | 0.048* | |
C23 | 0.11897 (11) | 0.6158 (2) | 0.4359 (2) | 0.0436 (8) | |
H23 | 0.1133 | 0.6750 | 0.4598 | 0.052* | |
C24 | 0.09378 (10) | 0.5413 (2) | 0.4215 (2) | 0.0413 (8) | |
H24 | 0.0704 | 0.5484 | 0.4342 | 0.050* | |
C25 | 0.10358 (8) | 0.4558 (2) | 0.38804 (18) | 0.0312 (6) | |
C26 | 0.04870 (9) | 0.3534 (3) | 0.3973 (2) | 0.0444 (8) | |
H26 | 0.0328 | 0.3993 | 0.4134 | 0.053* | |
C27 | 0.04274 (9) | 0.2592 (3) | 0.3864 (2) | 0.0455 (8) | |
H27 | 0.0216 | 0.2255 | 0.3931 | 0.055* | |
C28 | 0.09828 (8) | 0.2871 (2) | 0.35946 (18) | 0.0283 (5) | |
C29 | 0.07769 (8) | 0.1171 (2) | 0.3525 (2) | 0.0344 (6) | |
C30 | 0.11077 (10) | −0.0183 (3) | 0.4032 (2) | 0.0423 (7) | |
H30 | 0.1316 | −0.0490 | 0.4432 | 0.051* | |
C31 | 0.08558 (11) | −0.0740 (3) | 0.3414 (3) | 0.0513 (9) | |
H31 | 0.0886 | −0.1415 | 0.3395 | 0.062* | |
C32 | 0.05575 (12) | −0.0289 (3) | 0.2823 (3) | 0.0593 (10) | |
H32 | 0.0383 | −0.0652 | 0.2378 | 0.071* | |
C33 | 0.05122 (10) | 0.0701 (3) | 0.2879 (2) | 0.0469 (8) | |
H33 | 0.0307 | 0.1029 | 0.2488 | 0.056* | |
C34 | 0.23053 (9) | 0.4325 (2) | 0.1752 (2) | 0.0351 (6) | |
H34A | 0.2236 | 0.4995 | 0.1602 | 0.053* | |
H34B | 0.2299 | 0.3972 | 0.1195 | 0.053* | |
H34C | 0.2557 | 0.4299 | 0.2165 | 0.053* | |
C35 | 0.20432 (7) | 0.38918 (18) | 0.21922 (17) | 0.0247 (5) | |
Br1 | 0.141581 (8) | −0.431946 (19) | 0.129689 (19) | 0.02965 (8) | |
P1 | 0.02771 (4) | 0.61929 (12) | 0.19456 (10) | 0.0357 (3) | 0.50 |
F11 | 0.07104 (11) | 0.6040 (3) | 0.2151 (3) | 0.0464 (9) | 0.50 |
F12 | 0.03087 (17) | 0.7201 (4) | 0.1484 (4) | 0.0670 (15) | 0.50 |
F13 | 0.03302 (13) | 0.6692 (4) | 0.2905 (3) | 0.0604 (13) | 0.50 |
F14 | 0.02479 (14) | 0.5166 (4) | 0.2384 (3) | 0.0676 (13) | 0.50 |
F15 | 0.0207 (4) | 0.5673 (14) | 0.0942 (14) | 0.068 (4) | 0.50 |
F16 | −0.01649 (12) | 0.6334 (4) | 0.1724 (3) | 0.0629 (13) | 0.50 |
C41 | 0.0491 (3) | 0.7352 (5) | 0.1863 (7) | 0.0449 (18) | 0.50 |
H41A | 0.0734 | 0.7261 | 0.2300 | 0.067* | 0.50 |
H41B | 0.0304 | 0.7483 | 0.2189 | 0.067* | 0.50 |
H41C | 0.0502 | 0.7894 | 0.1464 | 0.067* | 0.50 |
C42 | 0.03877 (19) | 0.6480 (5) | 0.1317 (4) | 0.0390 (14) | 0.50 |
N43 | 0.0319 (6) | 0.582 (2) | 0.096 (2) | 0.052 (4) | 0.50 |
P21 | 0.0000 | 1.0000 | 0.0000 | 0.0320 (2) | |
F21 | −0.00703 (6) | 0.92138 (15) | 0.06942 (14) | 0.0500 (5) | |
F22 | 0.00844 (6) | 1.07928 (14) | 0.07926 (14) | 0.0493 (5) | |
F23 | 0.04289 (5) | 0.97301 (15) | 0.02578 (17) | 0.0556 (6) | |
P31 | 0.22322 (2) | 0.14301 (5) | 0.11019 (5) | 0.02871 (15) | |
F31 | 0.25852 (5) | 0.07172 (14) | 0.13229 (15) | 0.0483 (5) | |
F32 | 0.19722 (5) | 0.05283 (13) | 0.11202 (13) | 0.0423 (4) | |
F33 | 0.21765 (7) | 0.12697 (14) | 0.00452 (12) | 0.0522 (5) | |
F34 | 0.25004 (6) | 0.23142 (14) | 0.11055 (14) | 0.0531 (5) | |
F35 | 0.22901 (6) | 0.15784 (14) | 0.21724 (12) | 0.0477 (5) | |
F36 | 0.18787 (6) | 0.21233 (15) | 0.09039 (16) | 0.0602 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.02166 (12) | 0.01955 (11) | 0.01874 (11) | 0.00125 (6) | 0.00693 (8) | 0.00081 (6) |
N1 | 0.0211 (11) | 0.0251 (11) | 0.0211 (10) | −0.0009 (8) | 0.0083 (8) | 0.0018 (8) |
N2 | 0.0200 (10) | 0.0209 (10) | 0.0199 (10) | −0.0007 (8) | 0.0066 (8) | 0.0023 (8) |
N3 | 0.0207 (11) | 0.0221 (10) | 0.0202 (10) | −0.0004 (7) | 0.0068 (8) | 0.0017 (7) |
N4 | 0.0226 (11) | 0.0224 (10) | 0.0227 (10) | 0.0008 (8) | 0.0077 (8) | 0.0036 (8) |
N5 | 0.0223 (11) | 0.0218 (10) | 0.0208 (10) | 0.0012 (8) | 0.0068 (8) | 0.0016 (8) |
N6 | 0.0330 (12) | 0.0261 (11) | 0.0191 (10) | 0.0061 (9) | 0.0078 (9) | 0.0013 (8) |
N7 | 0.0312 (13) | 0.0401 (13) | 0.0317 (12) | 0.0096 (10) | 0.0155 (10) | 0.0063 (10) |
N8 | 0.0273 (12) | 0.0439 (14) | 0.0317 (12) | 0.0013 (10) | 0.0132 (10) | 0.0077 (10) |
N9 | 0.0359 (14) | 0.0478 (16) | 0.0333 (13) | 0.0018 (11) | 0.0156 (11) | 0.0081 (11) |
N10 | 0.0238 (11) | 0.0180 (10) | 0.0216 (10) | 0.0002 (8) | 0.0064 (8) | 0.0000 (8) |
C1 | 0.0260 (14) | 0.0288 (13) | 0.0230 (12) | −0.0035 (10) | 0.0101 (10) | −0.0020 (10) |
C2 | 0.0270 (14) | 0.0392 (15) | 0.0214 (12) | −0.0064 (11) | 0.0085 (10) | −0.0010 (11) |
C3 | 0.0268 (14) | 0.0366 (15) | 0.0235 (12) | −0.0019 (11) | 0.0041 (10) | 0.0057 (11) |
C4 | 0.0260 (13) | 0.0273 (13) | 0.0252 (12) | −0.0008 (10) | 0.0059 (10) | 0.0054 (10) |
C5 | 0.0217 (12) | 0.0258 (12) | 0.0220 (11) | −0.0031 (9) | 0.0075 (9) | 0.0040 (10) |
C6 | 0.0191 (12) | 0.0244 (12) | 0.0219 (11) | 0.0005 (9) | 0.0083 (9) | 0.0053 (9) |
C7 | 0.0218 (12) | 0.0221 (12) | 0.0209 (11) | 0.0015 (9) | 0.0090 (9) | 0.0037 (9) |
C8 | 0.0200 (12) | 0.0218 (12) | 0.0206 (11) | −0.0009 (9) | 0.0080 (9) | 0.0019 (9) |
C9 | 0.0200 (12) | 0.0191 (11) | 0.0225 (11) | −0.0006 (9) | 0.0080 (9) | 0.0042 (9) |
C10 | 0.0245 (13) | 0.0220 (12) | 0.0261 (13) | −0.0013 (9) | 0.0060 (10) | 0.0011 (9) |
C11 | 0.0247 (13) | 0.0274 (13) | 0.0269 (13) | 0.0005 (10) | 0.0033 (10) | 0.0051 (10) |
C12 | 0.0223 (13) | 0.0256 (13) | 0.0317 (13) | 0.0032 (10) | 0.0087 (10) | 0.0084 (10) |
C13 | 0.0252 (13) | 0.0199 (11) | 0.0277 (12) | 0.0011 (9) | 0.0119 (10) | 0.0050 (10) |
C14 | 0.0250 (13) | 0.0219 (12) | 0.0218 (11) | 0.0028 (9) | 0.0097 (10) | 0.0013 (9) |
C15 | 0.0256 (14) | 0.0237 (12) | 0.0274 (13) | −0.0020 (10) | 0.0039 (10) | 0.0042 (10) |
C16 | 0.0283 (14) | 0.0214 (12) | 0.0326 (13) | 0.0007 (10) | 0.0071 (11) | 0.0074 (10) |
C17 | 0.0327 (14) | 0.0169 (11) | 0.0287 (13) | 0.0027 (9) | 0.0138 (11) | −0.0013 (9) |
C18 | 0.0494 (19) | 0.0351 (16) | 0.0322 (15) | 0.0163 (14) | −0.0083 (13) | −0.0126 (13) |
C19 | 0.0507 (19) | 0.0314 (15) | 0.0276 (14) | 0.0183 (13) | −0.0037 (12) | −0.0062 (12) |
C21 | 0.0446 (17) | 0.0248 (13) | 0.0246 (12) | 0.0037 (11) | 0.0115 (11) | 0.0003 (10) |
C22 | 0.071 (2) | 0.0244 (14) | 0.0291 (14) | 0.0055 (14) | 0.0199 (14) | −0.0006 (11) |
C23 | 0.073 (2) | 0.0288 (15) | 0.0341 (15) | 0.0155 (15) | 0.0238 (16) | 0.0029 (12) |
C24 | 0.056 (2) | 0.0427 (18) | 0.0320 (15) | 0.0224 (15) | 0.0243 (14) | 0.0090 (13) |
C25 | 0.0375 (16) | 0.0360 (15) | 0.0223 (12) | 0.0111 (12) | 0.0118 (11) | 0.0060 (11) |
C26 | 0.0324 (17) | 0.061 (2) | 0.0475 (18) | 0.0108 (14) | 0.0233 (14) | 0.0061 (16) |
C27 | 0.0287 (16) | 0.067 (2) | 0.0463 (18) | 0.0024 (15) | 0.0201 (14) | 0.0099 (16) |
C28 | 0.0247 (14) | 0.0380 (15) | 0.0233 (12) | 0.0038 (11) | 0.0086 (10) | 0.0063 (11) |
C29 | 0.0314 (15) | 0.0451 (17) | 0.0309 (14) | −0.0055 (12) | 0.0158 (12) | 0.0089 (12) |
C30 | 0.0438 (18) | 0.0477 (19) | 0.0428 (17) | 0.0040 (14) | 0.0243 (15) | 0.0156 (14) |
C31 | 0.056 (2) | 0.046 (2) | 0.062 (2) | −0.0089 (16) | 0.0336 (19) | 0.0074 (17) |
C32 | 0.052 (2) | 0.070 (3) | 0.058 (2) | −0.028 (2) | 0.0186 (18) | −0.006 (2) |
C33 | 0.0342 (18) | 0.061 (2) | 0.0437 (18) | −0.0109 (15) | 0.0068 (14) | 0.0091 (16) |
C34 | 0.0351 (16) | 0.0302 (15) | 0.0461 (17) | −0.0016 (11) | 0.0212 (13) | 0.0041 (12) |
C35 | 0.0267 (13) | 0.0197 (12) | 0.0267 (12) | 0.0019 (10) | 0.0059 (10) | −0.0007 (10) |
Br1 | 0.03780 (17) | 0.02001 (14) | 0.03262 (15) | −0.00072 (10) | 0.01214 (12) | −0.00156 (10) |
P1 | 0.0321 (8) | 0.0388 (8) | 0.0318 (7) | 0.0107 (6) | 0.0014 (6) | −0.0033 (6) |
F11 | 0.040 (2) | 0.056 (2) | 0.045 (2) | 0.0173 (17) | 0.0146 (16) | 0.0078 (18) |
F12 | 0.062 (4) | 0.051 (3) | 0.076 (4) | 0.010 (3) | −0.002 (3) | 0.019 (3) |
F13 | 0.039 (2) | 0.092 (3) | 0.043 (2) | 0.026 (2) | −0.0015 (19) | −0.023 (2) |
F14 | 0.063 (3) | 0.068 (3) | 0.063 (3) | −0.016 (2) | 0.003 (2) | 0.016 (2) |
F15 | 0.080 (10) | 0.065 (8) | 0.038 (3) | 0.032 (6) | −0.021 (7) | −0.019 (5) |
F16 | 0.030 (2) | 0.098 (4) | 0.053 (3) | 0.009 (2) | −0.0022 (19) | −0.011 (2) |
C41 | 0.049 (5) | 0.031 (4) | 0.064 (5) | −0.006 (3) | 0.031 (4) | −0.011 (4) |
C42 | 0.045 (4) | 0.037 (4) | 0.037 (3) | 0.013 (3) | 0.014 (3) | 0.008 (3) |
N43 | 0.055 (10) | 0.040 (6) | 0.045 (6) | 0.014 (6) | −0.010 (7) | −0.015 (4) |
P21 | 0.0263 (5) | 0.0323 (5) | 0.0415 (5) | −0.0081 (4) | 0.0160 (4) | −0.0160 (4) |
F21 | 0.0550 (12) | 0.0488 (11) | 0.0475 (11) | −0.0211 (9) | 0.0166 (9) | −0.0103 (9) |
F22 | 0.0534 (12) | 0.0480 (11) | 0.0553 (12) | −0.0216 (9) | 0.0297 (10) | −0.0281 (9) |
F23 | 0.0293 (10) | 0.0490 (12) | 0.0896 (16) | −0.0053 (8) | 0.0183 (10) | −0.0178 (11) |
P31 | 0.0353 (4) | 0.0237 (3) | 0.0281 (3) | −0.0033 (3) | 0.0104 (3) | −0.0027 (2) |
F31 | 0.0380 (11) | 0.0402 (10) | 0.0683 (13) | 0.0041 (8) | 0.0173 (9) | −0.0068 (9) |
F32 | 0.0453 (11) | 0.0387 (10) | 0.0518 (11) | −0.0125 (8) | 0.0283 (9) | −0.0098 (8) |
F33 | 0.0868 (16) | 0.0407 (10) | 0.0307 (9) | −0.0178 (10) | 0.0189 (9) | −0.0037 (8) |
F34 | 0.0701 (14) | 0.0355 (10) | 0.0522 (12) | −0.0219 (10) | 0.0145 (10) | −0.0020 (9) |
F35 | 0.0685 (13) | 0.0438 (11) | 0.0315 (9) | −0.0008 (9) | 0.0148 (9) | −0.0078 (8) |
F36 | 0.0561 (13) | 0.0427 (11) | 0.0672 (14) | 0.0153 (10) | −0.0077 (11) | −0.0158 (10) |
Ru1—N2 | 1.955 (2) | C17—C18 | 1.377 (4) |
Ru1—C28 | 1.993 (3) | C17—Br1 | 1.903 (2) |
Ru1—N1 | 2.088 (2) | C18—C19 | 1.383 (4) |
Ru1—N6 | 2.097 (2) | C18—H18 | 0.95 |
Ru1—N3 | 2.107 (2) | C19—H19 | 0.95 |
Ru1—N10 | 2.113 (2) | C21—C22 | 1.388 (4) |
N1—C1 | 1.343 (3) | C21—H21 | 0.95 |
N1—C5 | 1.369 (3) | C22—C23 | 1.381 (5) |
N2—C8 | 1.339 (3) | C22—H22 | 0.95 |
N2—C6 | 1.341 (3) | C23—C24 | 1.378 (5) |
N3—C13 | 1.341 (3) | C23—H23 | 0.95 |
N3—C9 | 1.373 (3) | C24—C25 | 1.387 (4) |
N4—C6 | 1.320 (3) | C24—H24 | 0.95 |
N4—C7 | 1.350 (3) | C26—C27 | 1.334 (6) |
N5—C8 | 1.316 (3) | C26—H26 | 0.95 |
N5—C7 | 1.354 (3) | C27—H27 | 0.95 |
N6—C25 | 1.347 (4) | C29—C33 | 1.361 (5) |
N6—C21 | 1.348 (4) | C30—C31 | 1.377 (5) |
N7—C28 | 1.374 (4) | C30—H30 | 0.95 |
N7—C26 | 1.395 (4) | C31—C32 | 1.381 (6) |
N7—C25 | 1.403 (4) | C31—H31 | 0.95 |
N8—C28 | 1.351 (4) | C32—C33 | 1.395 (6) |
N8—C27 | 1.397 (4) | C32—H32 | 0.95 |
N8—C29 | 1.443 (4) | C33—H33 | 0.95 |
N9—C29 | 1.333 (4) | C34—C35 | 1.464 (4) |
N9—C30 | 1.344 (4) | C34—H34a | 0.98 |
N10—C35 | 1.134 (3) | C34—H34b | 0.98 |
C1—C2 | 1.386 (4) | C34—H34c | 0.98 |
C1—H1 | 0.95 | P1—F11 | 1.578 (4) |
C2—C3 | 1.383 (4) | P1—F13 | 1.589 (4) |
C2—H2 | 0.95 | P1—F12 | 1.593 (6) |
C3—C4 | 1.387 (4) | P1—F14 | 1.598 (5) |
C3—H3 | 0.95 | P1—F16 | 1.605 (5) |
C4—C5 | 1.383 (4) | P1—F15 | 1.65 (2) |
C4—H4 | 0.95 | C41—C42 | 1.466 (10) |
C5—C6 | 1.469 (3) | C41—H41a | 0.98 |
C7—C14 | 1.476 (3) | C41—H41b | 0.98 |
C8—C9 | 1.477 (3) | C41—H41c | 0.98 |
C9—C10 | 1.378 (4) | C42—N43 | 1.07 (3) |
C10—C11 | 1.397 (4) | P21—F23i | 1.5881 (19) |
C10—H10 | 0.95 | P21—F23 | 1.5881 (19) |
C11—C12 | 1.381 (4) | P21—F21 | 1.598 (2) |
C11—H11 | 0.95 | P21—F21i | 1.598 (2) |
C12—C13 | 1.385 (4) | P21—F22i | 1.6079 (17) |
C12—H12 | 0.95 | P21—F22 | 1.6080 (17) |
C13—H13 | 0.95 | P31—F34 | 1.5878 (19) |
C14—C19 | 1.389 (4) | P31—F33 | 1.5907 (19) |
C14—C15 | 1.393 (4) | P31—F32 | 1.5938 (18) |
C15—C16 | 1.385 (4) | P31—F36 | 1.598 (2) |
C15—H15 | 0.95 | P31—F35 | 1.6079 (19) |
C16—C17 | 1.371 (4) | P31—F31 | 1.612 (2) |
C16—H16 | 0.95 | ||
N2—RU1—C28 | 98.21 (10) | C22—C21—H21 | 118.7 |
N2—RU1—N1 | 78.44 (8) | C23—C22—C21 | 118.7 (3) |
C28—RU1—N1 | 96.74 (9) | C23—C22—H22 | 120.7 |
N2—RU1—N6 | 175.73 (8) | C21—C22—H22 | 120.7 |
C28—RU1—N6 | 77.97 (11) | C24—C23—C22 | 119.8 (3) |
N1—RU1—N6 | 99.99 (8) | C24—C23—H23 | 120.1 |
N2—RU1—N3 | 78.18 (8) | C22—C23—H23 | 120.1 |
C28—RU1—N3 | 84.22 (10) | C23—C24—C25 | 117.9 (3) |
N1—RU1—N3 | 156.50 (8) | C23—C24—H24 | 121.1 |
N6—RU1—N3 | 103.15 (8) | C25—C24—H24 | 121.1 |
N2—RU1—N10 | 91.54 (8) | N6—C25—C24 | 123.6 (3) |
C28—RU1—N10 | 167.91 (10) | N6—C25—N7 | 112.1 (2) |
N1—RU1—N10 | 92.18 (8) | C24—C25—N7 | 124.2 (3) |
N6—RU1—N10 | 92.49 (8) | C27—C26—N7 | 106.1 (3) |
N3—RU1—N10 | 90.84 (8) | C27—C26—H26 | 127 |
C1—N1—C5 | 117.5 (2) | N7—C26—H26 | 127 |
C1—N1—RU1 | 128.79 (18) | C26—C27—N8 | 108.0 (3) |
C5—N1—RU1 | 113.57 (16) | C26—C27—H27 | 126 |
C8—N2—C6 | 118.1 (2) | N8—C27—H27 | 126 |
C8—N2—RU1 | 121.23 (17) | N8—C28—N7 | 104.3 (2) |
C6—N2—RU1 | 120.61 (17) | N8—C28—RU1 | 140.5 (2) |
C13—N3—C9 | 117.3 (2) | N7—C28—RU1 | 113.9 (2) |
C13—N3—RU1 | 128.73 (17) | N9—C29—C33 | 125.9 (3) |
C9—N3—RU1 | 113.32 (16) | N9—C29—N8 | 116.0 (3) |
C6—N4—C7 | 115.0 (2) | C33—C29—N8 | 118.1 (3) |
C8—N5—C7 | 115.1 (2) | N9—C30—C31 | 123.3 (3) |
C25—N6—C21 | 117.2 (2) | N9—C30—H30 | 118.4 |
C25—N6—RU1 | 115.48 (19) | C31—C30—H30 | 118.4 |
C21—N6—RU1 | 127.18 (18) | C30—C31—C32 | 118.1 (4) |
C28—N7—C26 | 111.1 (3) | C30—C31—H31 | 120.9 |
C28—N7—C25 | 118.7 (2) | C32—C31—H31 | 120.9 |
C26—N7—C25 | 130.0 (3) | C31—C32—C33 | 120.0 (4) |
C28—N8—C27 | 110.5 (3) | C31—C32—H32 | 120 |
C28—N8—C29 | 125.6 (2) | C33—C32—H32 | 120 |
C27—N8—C29 | 123.7 (3) | C29—C33—C32 | 116.4 (3) |
C29—N9—C30 | 116.3 (3) | C29—C33—H33 | 121.8 |
C35—N10—RU1 | 173.8 (2) | C32—C33—H33 | 121.8 |
N1—C1—C2 | 122.7 (3) | C35—C34—H34A | 109.5 |
N1—C1—H1 | 118.6 | C35—C34—H34B | 109.5 |
C2—C1—H1 | 118.6 | H34A—C34—H34B | 109.5 |
C3—C2—C1 | 119.2 (2) | C35—C34—H34C | 109.5 |
C3—C2—H2 | 120.4 | H34A—C34—H34C | 109.5 |
C1—C2—H2 | 120.4 | H34B—C34—H34C | 109.5 |
C2—C3—C4 | 119.2 (2) | N10—C35—C34 | 178.3 (3) |
C2—C3—H3 | 120.4 | F11—P1—F13 | 90.8 (2) |
C4—C3—H3 | 120.4 | F11—P1—F12 | 90.6 (3) |
C5—C4—C3 | 118.7 (3) | F13—P1—F12 | 91.1 (3) |
C5—C4—H4 | 120.7 | F11—P1—F14 | 88.8 (2) |
C3—C4—H4 | 120.7 | F13—P1—F14 | 90.5 (3) |
N1—C5—C4 | 122.7 (2) | F12—P1—F14 | 178.3 (3) |
N1—C5—C6 | 114.8 (2) | F11—P1—F16 | 179.0 (3) |
C4—C5—C6 | 122.4 (2) | F13—P1—F16 | 90.1 (2) |
N4—C6—N2 | 123.2 (2) | F12—P1—F16 | 89.8 (3) |
N4—C6—C5 | 124.1 (2) | F14—P1—F16 | 90.8 (3) |
N2—C6—C5 | 112.6 (2) | F11—P1—F15 | 91.0 (6) |
N4—C7—N5 | 125.3 (2) | F13—P1—F15 | 178.2 (6) |
N4—C7—C14 | 117.8 (2) | F12—P1—F15 | 89.2 (8) |
N5—C7—C14 | 116.8 (2) | F14—P1—F15 | 89.2 (8) |
N5—C8—N2 | 123.2 (2) | F16—P1—F15 | 88.1 (6) |
N5—C8—C9 | 124.0 (2) | C42—C41—H41A | 109.5 |
N2—C8—C9 | 112.6 (2) | C42—C41—H41B | 109.5 |
N3—C9—C10 | 123.1 (2) | H41A—C41—H41B | 109.5 |
N3—C9—C8 | 114.7 (2) | C42—C41—H41C | 109.5 |
C10—C9—C8 | 122.0 (2) | H41A—C41—H41C | 109.5 |
C9—C10—C11 | 118.4 (2) | H41B—C41—H41C | 109.5 |
C9—C10—H10 | 120.8 | N43—C42—C41 | 176 (2) |
C11—C10—H10 | 120.8 | F23i—P21—F23 | 180.00 (5) |
C12—C11—C10 | 118.8 (2) | F23i—P21—F21 | 89.37 (12) |
C12—C11—H11 | 120.6 | F23—P21—F21 | 90.63 (12) |
C10—C11—H11 | 120.6 | F23i—P21—F21i | 90.63 (12) |
C11—C12—C13 | 119.7 (2) | F23—P21—F21i | 89.37 (12) |
C11—C12—H12 | 120.1 | F21—P21—F21i | 180 |
C13—C12—H12 | 120.1 | F23i—P21—F22i | 89.96 (11) |
N3—C13—C12 | 122.6 (2) | F23—P21—F22i | 90.05 (11) |
N3—C13—H13 | 118.7 | F21—P21—F22i | 89.85 (10) |
C12—C13—H13 | 118.7 | F21i—P21—F22i | 90.15 (10) |
C19—C14—C15 | 119.5 (2) | F23i—P21—F22 | 90.04 (11) |
C19—C14—C7 | 119.5 (2) | F23—P21—F22 | 89.95 (11) |
C15—C14—C7 | 121.0 (2) | F21—P21—F22 | 90.15 (10) |
C16—C15—C14 | 120.4 (2) | F21i—P21—F22 | 89.85 (10) |
C16—C15—H15 | 119.8 | F22i—P21—F22 | 180 |
C14—C15—H15 | 119.8 | F34—P31—F33 | 91.09 (11) |
C17—C16—C15 | 118.8 (2) | F34—P31—F32 | 178.36 (13) |
C17—C16—H16 | 120.6 | F33—P31—F32 | 89.81 (10) |
C15—C16—H16 | 120.6 | F34—P31—F36 | 91.15 (13) |
C16—C17—C18 | 122.1 (2) | F33—P31—F36 | 91.21 (13) |
C16—C17—BR1 | 119.5 (2) | F32—P31—F36 | 90.21 (12) |
C18—C17—BR1 | 118.5 (2) | F34—P31—F35 | 89.33 (11) |
C17—C18—C19 | 119.1 (3) | F33—P31—F35 | 179.27 (13) |
C17—C18—H18 | 120.5 | F32—P31—F35 | 89.75 (11) |
C19—C18—H18 | 120.5 | F36—P31—F35 | 89.38 (12) |
C18—C19—C14 | 120.2 (3) | F34—P31—F31 | 89.87 (12) |
C18—C19—H19 | 119.9 | F33—P31—F31 | 89.91 (12) |
C14—C19—H19 | 119.9 | F32—P31—F31 | 88.75 (11) |
N6—C21—C22 | 122.6 (3) | F36—P31—F31 | 178.48 (14) |
N6—C21—H21 | 118.7 | F35—P31—F31 | 89.50 (12) |
N2—RU1—N1—C1 | −176.2 (2) | N5—C8—C9—C10 | 0.1 (4) |
C28—RU1—N1—C1 | −79.2 (2) | N2—C8—C9—C10 | −174.2 (2) |
N6—RU1—N1—C1 | −0.3 (2) | N3—C9—C10—C11 | −1.8 (4) |
N3—RU1—N1—C1 | −170.2 (2) | C8—C9—C10—C11 | 173.0 (2) |
N10—RU1—N1—C1 | 92.7 (2) | C9—C10—C11—C12 | 0.5 (4) |
N2—RU1—N1—C5 | −0.12 (16) | C10—C11—C12—C13 | 1.0 (4) |
C28—RU1—N1—C5 | 96.92 (18) | C9—N3—C13—C12 | 0.1 (3) |
N6—RU1—N1—C5 | 175.83 (17) | RU1—N3—C13—C12 | −169.88 (18) |
N3—RU1—N1—C5 | 5.9 (3) | C11—C12—C13—N3 | −1.3 (4) |
N10—RU1—N1—C5 | −91.25 (17) | N4—C7—C14—C19 | 175.5 (3) |
C28—RU1—N2—C8 | 80.8 (2) | N5—C7—C14—C19 | −1.8 (4) |
N1—RU1—N2—C8 | 176.0 (2) | N4—C7—C14—C15 | −2.0 (3) |
N3—RU1—N2—C8 | −1.54 (18) | N5—C7—C14—C15 | −179.3 (2) |
N10—RU1—N2—C8 | −92.08 (19) | C19—C14—C15—C16 | 1.0 (4) |
C28—RU1—N2—C6 | −95.55 (19) | C7—C14—C15—C16 | 178.4 (2) |
N1—RU1—N2—C6 | −0.29 (18) | C14—C15—C16—C17 | −1.7 (4) |
N3—RU1—N2—C6 | −177.84 (19) | C15—C16—C17—C18 | 1.3 (4) |
N10—RU1—N2—C6 | 91.62 (18) | C15—C16—C17—BR1 | −179.4 (2) |
N2—RU1—N3—C13 | 172.3 (2) | C16—C17—C18—C19 | 0.0 (5) |
C28—RU1—N3—C13 | 72.6 (2) | BR1—C17—C18—C19 | −179.4 (3) |
N1—RU1—N3—C13 | 166.26 (19) | C17—C18—C19—C14 | −0.7 (5) |
N6—RU1—N3—C13 | −3.6 (2) | C15—C14—C19—C18 | 0.3 (5) |
N10—RU1—N3—C13 | −96.3 (2) | C7—C14—C19—C18 | −177.2 (3) |
N2—RU1—N3—C9 | 1.96 (16) | C25—N6—C21—C22 | −0.9 (4) |
C28—RU1—N3—C9 | −97.70 (18) | RU1—N6—C21—C22 | −176.9 (2) |
N1—RU1—N3—C9 | −4.1 (3) | N6—C21—C22—C23 | −2.2 (4) |
N6—RU1—N3—C9 | −173.89 (16) | C21—C22—C23—C24 | 2.0 (5) |
N10—RU1—N3—C9 | 93.36 (17) | C22—C23—C24—C25 | 1.2 (5) |
C28—RU1—N6—C25 | −9.01 (18) | C21—N6—C25—C24 | 4.3 (4) |
N1—RU1—N6—C25 | −103.85 (18) | RU1—N6—C25—C24 | −179.1 (2) |
N3—RU1—N6—C25 | 72.04 (19) | C21—N6—C25—N7 | −172.6 (2) |
N10—RU1—N6—C25 | 163.49 (18) | RU1—N6—C25—N7 | 4.0 (3) |
C28—RU1—N6—C21 | 167.1 (2) | C23—C24—C25—N6 | −4.5 (4) |
N1—RU1—N6—C21 | 72.3 (2) | C23—C24—C25—N7 | 172.0 (3) |
N3—RU1—N6—C21 | −111.8 (2) | C28—N7—C25—N6 | 6.7 (3) |
N10—RU1—N6—C21 | −20.4 (2) | C26—N7—C25—N6 | −178.5 (3) |
C5—N1—C1—C2 | −0.9 (4) | C28—N7—C25—C24 | −170.1 (3) |
RU1—N1—C1—C2 | 175.06 (18) | C26—N7—C25—C24 | 4.6 (5) |
N1—C1—C2—C3 | 0.0 (4) | C28—N7—C26—C27 | −0.3 (4) |
C1—C2—C3—C4 | 0.8 (4) | C25—N7—C26—C27 | −175.4 (3) |
C2—C3—C4—C5 | −0.7 (4) | N7—C26—C27—N8 | 0.2 (4) |
C1—N1—C5—C4 | 1.0 (4) | C28—N8—C27—C26 | 0.0 (4) |
RU1—N1—C5—C4 | −175.58 (19) | C29—N8—C27—C26 | 175.3 (3) |
C1—N1—C5—C6 | 177.0 (2) | C27—N8—C28—N7 | −0.2 (3) |
RU1—N1—C5—C6 | 0.5 (3) | C29—N8—C28—N7 | −175.4 (3) |
C3—C4—C5—N1 | −0.2 (4) | C27—N8—C28—RU1 | −164.9 (3) |
C3—C4—C5—C6 | −175.9 (2) | C29—N8—C28—RU1 | 19.8 (5) |
C7—N4—C6—N2 | −2.4 (3) | C26—N7—C28—N8 | 0.3 (3) |
C7—N4—C6—C5 | 172.3 (2) | C25—N7—C28—N8 | 176.0 (2) |
C8—N2—C6—N4 | −0.6 (3) | C26—N7—C28—RU1 | 169.8 (2) |
RU1—N2—C6—N4 | 175.86 (17) | C25—N7—C28—RU1 | −14.6 (3) |
C8—N2—C6—C5 | −175.8 (2) | N2—RU1—C28—N8 | −6.0 (3) |
RU1—N2—C6—C5 | 0.6 (3) | N1—RU1—C28—N8 | −85.3 (3) |
N1—C5—C6—N4 | −175.9 (2) | N6—RU1—C28—N8 | 175.9 (3) |
C4—C5—C6—N4 | 0.2 (4) | N3—RU1—C28—N8 | 71.1 (3) |
N1—C5—C6—N2 | −0.7 (3) | N10—RU1—C28—N8 | 137.4 (4) |
C4—C5—C6—N2 | 175.4 (2) | N2—RU1—C28—N7 | −169.9 (2) |
C6—N4—C7—N5 | 3.5 (3) | N1—RU1—C28—N7 | 110.9 (2) |
C6—N4—C7—C14 | −173.5 (2) | N6—RU1—C28—N7 | 12.09 (19) |
C8—N5—C7—N4 | −1.5 (3) | N3—RU1—C28—N7 | −92.7 (2) |
C8—N5—C7—C14 | 175.6 (2) | N10—RU1—C28—N7 | −26.4 (6) |
C7—N5—C8—N2 | −1.8 (3) | C30—N9—C29—C33 | −1.2 (4) |
C7—N5—C8—C9 | −175.6 (2) | C30—N9—C29—N8 | 176.6 (2) |
C6—N2—C8—N5 | 2.8 (3) | C28—N8—C29—N9 | 57.1 (4) |
RU1—N2—C8—N5 | −173.55 (18) | C27—N8—C29—N9 | −117.6 (3) |
C6—N2—C8—C9 | 177.2 (2) | C28—N8—C29—C33 | −124.9 (3) |
RU1—N2—C8—C9 | 0.8 (3) | C27—N8—C29—C33 | 60.4 (4) |
C13—N3—C9—C10 | 1.4 (3) | C29—N9—C30—C31 | 0.3 (4) |
RU1—N3—C9—C10 | 172.97 (19) | N9—C30—C31—C32 | 1.2 (5) |
C13—N3—C9—C8 | −173.6 (2) | C30—C31—C32—C33 | −1.8 (5) |
RU1—N3—C9—C8 | −2.1 (2) | N9—C29—C33—C32 | 0.5 (5) |
N5—C8—C9—N3 | 175.3 (2) | N8—C29—C33—C32 | −177.3 (3) |
N2—C8—C9—N3 | 1.0 (3) | C31—C32—C33—C29 | 1.0 (5) |
Symmetry code: (i) −x, −y+2, −z. |