Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805022944/fl6177sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805022944/fl6177Isup2.hkl |
CCDC reference: 282354
Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXL97.
[Ru(C9H10BN6)I(C16H17I)]·0.5I2 | Z = 2 |
Mr = 904.11 | F(000) = 854 |
Triclinic, P1 | Dx = 2.107 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.716 (3) Å | Cell parameters from 702 reflections |
b = 10.979 (3) Å | θ = 2.4–29.8° |
c = 13.307 (4) Å | µ = 3.83 mm−1 |
α = 75.67 (1)° | T = 299 K |
β = 71.87 (1)° | Block, dark red |
γ = 77.49 (1)° | 0.32 × 0.22 × 0.20 mm |
V = 1424.9 (7) Å3 |
Bruker SMART CCD diffractometer | 8224 independent reflections |
Radiation source: fine-focus sealed tube | 6949 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
ω scans | θmax = 30.0°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −15→15 |
Tmin = 0.35, Tmax = 0.47 | k = −15→15 |
19965 measured reflections | l = −18→18 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.072 | w = 1/[σ2(Fo2) + (0.0261P)2 + 2.9155P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.002 |
8224 reflections | Δρmax = 2.48 e Å−3 |
326 parameters | Δρmin = −1.86 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.00149 (15) |
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 | ||
Ru | 0.63703 (2) | 0.30754 (2) | 0.215500 (18) | 0.02282 (6) | |
I1 | 0.44773 (2) | 0.25796 (2) | 0.413263 (17) | 0.03904 (7) | |
I2 | 1.02172 (2) | 0.11125 (2) | 0.099755 (18) | 0.03669 (6) | |
I3 | 0.12727 (5) | 0.42822 (3) | 0.46613 (3) | 0.07120 (11) | |
N1 | 0.6614 (3) | 0.0417 (3) | 0.1732 (2) | 0.0342 (6) | |
N2 | 0.6748 (3) | 0.1050 (2) | 0.2447 (2) | 0.0292 (5) | |
N3 | 0.4838 (3) | 0.2016 (3) | 0.1084 (2) | 0.0360 (6) | |
N4 | 0.4756 (3) | 0.2998 (3) | 0.1571 (2) | 0.0309 (5) | |
N5 | 0.7187 (3) | 0.2066 (3) | 0.0069 (2) | 0.0324 (5) | |
N6 | 0.7414 (3) | 0.2997 (2) | 0.0479 (2) | 0.0283 (5) | |
B | 0.6167 (4) | 0.1172 (4) | 0.0732 (3) | 0.0362 (8) | |
H1B | 0.6090 | 0.0527 | 0.0248 | 0.043* | |
C1 | 0.8385 (3) | 0.3129 (3) | 0.2351 (2) | 0.0266 (5) | |
C2 | 0.7391 (3) | 0.3256 (3) | 0.3311 (2) | 0.0290 (6) | |
H2 | 0.7424 | 0.2501 | 0.3883 | 0.035* | |
C3 | 0.6915 (4) | 0.4500 (4) | 0.3740 (3) | 0.0398 (7) | |
H3A | 0.7645 | 0.4988 | 0.3493 | 0.048* | |
H3B | 0.6689 | 0.4295 | 0.4521 | 0.048* | |
C4 | 0.5711 (4) | 0.5340 (4) | 0.3398 (3) | 0.0422 (8) | |
H4A | 0.4913 | 0.5187 | 0.3977 | 0.051* | |
H4B | 0.5803 | 0.6226 | 0.3293 | 0.051* | |
C5 | 0.5550 (3) | 0.5103 (3) | 0.2379 (3) | 0.0349 (7) | |
H5 | 0.4732 | 0.4937 | 0.2385 | 0.042* | |
C6 | 0.6570 (3) | 0.5125 (3) | 0.1433 (3) | 0.0327 (6) | |
H6 | 0.6430 | 0.4941 | 0.0834 | 0.039* | |
C7 | 0.7916 (3) | 0.5443 (3) | 0.1354 (3) | 0.0367 (7) | |
H7A | 0.7786 | 0.6001 | 0.1853 | 0.044* | |
H7B | 0.8264 | 0.5911 | 0.0633 | 0.044* | |
C8 | 0.8967 (3) | 0.4287 (3) | 0.1595 (3) | 0.0341 (6) | |
H8A | 0.9506 | 0.4044 | 0.0920 | 0.041* | |
H8B | 0.9548 | 0.4540 | 0.1914 | 0.041* | |
C9 | 0.9388 (3) | 0.1936 (3) | 0.2397 (2) | 0.0277 (6) | |
C10 | 0.9874 (3) | 0.1472 (3) | 0.3252 (3) | 0.0329 (6) | |
H10 | 0.9502 | 0.1906 | 0.3819 | 0.039* | |
C11 | 1.0916 (3) | 0.0371 (3) | 0.3433 (3) | 0.0339 (6) | |
C12 | 1.0782 (4) | −0.0862 (4) | 0.3455 (3) | 0.0464 (9) | |
H12 | 1.0025 | −0.1019 | 0.3338 | 0.056* | |
C13 | 1.1777 (5) | −0.1872 (4) | 0.3651 (4) | 0.0562 (11) | |
H13 | 1.1673 | −0.2700 | 0.3678 | 0.067* | |
C14 | 1.2917 (5) | −0.1643 (4) | 0.3807 (3) | 0.0561 (11) | |
H14 | 1.3593 | −0.2313 | 0.3911 | 0.067* | |
C15 | 1.3055 (4) | −0.0424 (5) | 0.3809 (4) | 0.0559 (11) | |
H15 | 1.3813 | −0.0271 | 0.3927 | 0.067* | |
C16 | 1.2048 (4) | 0.0578 (4) | 0.3633 (3) | 0.0453 (8) | |
H16 | 1.2132 | 0.1398 | 0.3650 | 0.054* | |
C17 | 0.7121 (3) | 0.0157 (3) | 0.3235 (3) | 0.0368 (7) | |
H17 | 0.7272 | 0.0321 | 0.3836 | 0.044* | |
C18 | 0.7248 (4) | −0.1048 (4) | 0.3022 (3) | 0.0471 (9) | |
H18 | 0.7503 | −0.1825 | 0.3436 | 0.056* | |
C19 | 0.6918 (4) | −0.0844 (3) | 0.2070 (3) | 0.0458 (9) | |
H19 | 0.6905 | −0.1472 | 0.1717 | 0.055* | |
C20 | 0.3500 (3) | 0.3602 (3) | 0.1720 (3) | 0.0369 (7) | |
H20 | 0.3165 | 0.4311 | 0.2040 | 0.044* | |
C21 | 0.2772 (4) | 0.3015 (4) | 0.1327 (3) | 0.0442 (8) | |
H21 | 0.1883 | 0.3248 | 0.1329 | 0.053* | |
C22 | 0.3643 (4) | 0.2026 (4) | 0.0937 (3) | 0.0424 (8) | |
H22 | 0.3446 | 0.1450 | 0.0621 | 0.051* | |
C23 | 0.8198 (3) | 0.3703 (3) | −0.0354 (3) | 0.0367 (7) | |
H23 | 0.8503 | 0.4413 | −0.0308 | 0.044* | |
C24 | 0.8490 (4) | 0.3230 (4) | −0.1294 (3) | 0.0465 (9) | |
H24 | 0.9015 | 0.3541 | −0.1973 | 0.056* | |
C25 | 0.7828 (4) | 0.2198 (4) | −0.0991 (3) | 0.0439 (8) | |
H25 | 0.7824 | 0.1677 | −0.1443 | 0.053* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru | 0.01901 (10) | 0.02438 (11) | 0.02287 (11) | 0.00124 (8) | −0.00467 (8) | −0.00588 (8) |
I1 | 0.02544 (10) | 0.05290 (14) | 0.03057 (11) | −0.00299 (9) | −0.00085 (8) | −0.00455 (9) |
I2 | 0.03075 (11) | 0.04163 (12) | 0.03519 (11) | 0.00814 (8) | −0.00819 (8) | −0.01582 (9) |
I3 | 0.1164 (3) | 0.04898 (17) | 0.06030 (19) | −0.02084 (18) | −0.0375 (2) | −0.00801 (14) |
N1 | 0.0366 (14) | 0.0274 (13) | 0.0395 (15) | −0.0027 (11) | −0.0119 (12) | −0.0081 (11) |
N2 | 0.0270 (12) | 0.0279 (12) | 0.0308 (12) | −0.0021 (10) | −0.0073 (10) | −0.0046 (10) |
N3 | 0.0329 (14) | 0.0379 (14) | 0.0426 (15) | −0.0032 (11) | −0.0176 (12) | −0.0103 (12) |
N4 | 0.0262 (12) | 0.0340 (13) | 0.0337 (13) | 0.0002 (10) | −0.0105 (10) | −0.0098 (11) |
N5 | 0.0364 (14) | 0.0318 (13) | 0.0285 (13) | 0.0028 (11) | −0.0088 (11) | −0.0117 (10) |
N6 | 0.0287 (12) | 0.0282 (12) | 0.0256 (12) | 0.0008 (10) | −0.0066 (10) | −0.0063 (9) |
B | 0.041 (2) | 0.0336 (18) | 0.040 (2) | −0.0029 (15) | −0.0166 (16) | −0.0135 (15) |
C1 | 0.0210 (12) | 0.0295 (14) | 0.0292 (14) | −0.0011 (10) | −0.0065 (11) | −0.0085 (11) |
C2 | 0.0243 (13) | 0.0368 (15) | 0.0273 (14) | 0.0006 (11) | −0.0088 (11) | −0.0114 (12) |
C3 | 0.0397 (18) | 0.0467 (19) | 0.0357 (17) | 0.0039 (15) | −0.0102 (14) | −0.0221 (15) |
C4 | 0.0390 (18) | 0.0412 (18) | 0.0431 (19) | 0.0047 (14) | −0.0041 (15) | −0.0208 (15) |
C5 | 0.0294 (15) | 0.0295 (15) | 0.0430 (18) | 0.0051 (12) | −0.0082 (13) | −0.0123 (13) |
C6 | 0.0340 (16) | 0.0242 (14) | 0.0364 (16) | 0.0046 (11) | −0.0089 (13) | −0.0083 (12) |
C7 | 0.0386 (17) | 0.0266 (15) | 0.0405 (17) | −0.0036 (13) | −0.0056 (14) | −0.0065 (13) |
C8 | 0.0283 (15) | 0.0315 (15) | 0.0401 (17) | −0.0050 (12) | −0.0055 (13) | −0.0073 (13) |
C9 | 0.0206 (12) | 0.0300 (14) | 0.0314 (14) | −0.0001 (10) | −0.0052 (11) | −0.0097 (11) |
C10 | 0.0274 (14) | 0.0369 (16) | 0.0354 (16) | 0.0022 (12) | −0.0117 (12) | −0.0111 (13) |
C11 | 0.0312 (15) | 0.0385 (17) | 0.0287 (14) | 0.0025 (13) | −0.0099 (12) | −0.0051 (12) |
C12 | 0.049 (2) | 0.045 (2) | 0.047 (2) | −0.0003 (16) | −0.0204 (17) | −0.0087 (16) |
C13 | 0.077 (3) | 0.0359 (19) | 0.050 (2) | 0.0069 (19) | −0.021 (2) | −0.0069 (17) |
C14 | 0.056 (2) | 0.054 (2) | 0.044 (2) | 0.0229 (19) | −0.0183 (19) | −0.0032 (18) |
C15 | 0.040 (2) | 0.064 (3) | 0.059 (3) | 0.0046 (19) | −0.0264 (19) | 0.001 (2) |
C16 | 0.0392 (19) | 0.0430 (19) | 0.054 (2) | 0.0004 (15) | −0.0231 (17) | −0.0023 (16) |
C17 | 0.0339 (16) | 0.0357 (16) | 0.0357 (16) | −0.0029 (13) | −0.0094 (13) | 0.0002 (13) |
C18 | 0.051 (2) | 0.0305 (17) | 0.050 (2) | −0.0031 (15) | −0.0109 (18) | 0.0037 (15) |
C19 | 0.051 (2) | 0.0271 (16) | 0.056 (2) | −0.0031 (15) | −0.0124 (18) | −0.0071 (15) |
C20 | 0.0287 (15) | 0.0410 (18) | 0.0376 (17) | 0.0015 (13) | −0.0120 (13) | −0.0034 (14) |
C21 | 0.0305 (16) | 0.054 (2) | 0.048 (2) | −0.0063 (15) | −0.0198 (15) | 0.0008 (17) |
C22 | 0.0393 (18) | 0.049 (2) | 0.046 (2) | −0.0116 (16) | −0.0220 (16) | −0.0039 (16) |
C23 | 0.0383 (17) | 0.0355 (16) | 0.0287 (15) | −0.0022 (13) | −0.0032 (13) | −0.0028 (12) |
C24 | 0.055 (2) | 0.046 (2) | 0.0256 (15) | 0.0007 (17) | −0.0002 (15) | −0.0042 (14) |
C25 | 0.057 (2) | 0.0426 (19) | 0.0294 (16) | 0.0084 (16) | −0.0129 (15) | −0.0137 (14) |
Ru—N2 | 2.130 (3) | C5—H5 | 0.9300 |
Ru—N4 | 2.130 (3) | C6—C7 | 1.523 (5) |
Ru—N6 | 2.176 (3) | C6—H6 | 0.9300 |
Ru—C1 | 2.268 (3) | C7—C8 | 1.545 (5) |
Ru—C2 | 2.212 (3) | C7—H7A | 0.9700 |
Ru—C5 | 2.266 (3) | C7—H7B | 0.9700 |
Ru—C6 | 2.245 (3) | C8—H8A | 0.9700 |
Ru—I1 | 2.7899 (7) | C8—H8B | 0.9700 |
C1—C2 | 1.401 (4) | C10—C11 | 1.485 (4) |
C5—C6 | 1.385 (5) | C10—H10 | 0.9300 |
C1—C9 | 1.505 (4) | C11—C12 | 1.384 (5) |
C9—C10 | 1.339 (4) | C11—C16 | 1.394 (5) |
I2—C9 | 2.128 (3) | C12—C13 | 1.398 (6) |
I1—I3 | 3.486 (1) | C12—H12 | 0.9300 |
I3—I3i | 2.837 (1) | C13—C14 | 1.384 (7) |
N1—C19 | 1.346 (4) | C13—H13 | 0.9300 |
N1—N2 | 1.366 (4) | C14—C15 | 1.378 (7) |
N1—B | 1.538 (5) | C14—H14 | 0.9300 |
N2—C17 | 1.342 (4) | C15—C16 | 1.395 (5) |
N3—C22 | 1.353 (4) | C15—H15 | 0.9300 |
N3—N4 | 1.363 (4) | C16—H16 | 0.9300 |
N3—B | 1.527 (5) | C17—C18 | 1.390 (5) |
N4—C20 | 1.342 (4) | C17—H17 | 0.9300 |
N5—C25 | 1.350 (4) | C18—C19 | 1.374 (6) |
N5—N6 | 1.367 (4) | C18—H18 | 0.9300 |
N5—B | 1.540 (5) | C19—H19 | 0.9300 |
N6—C23 | 1.346 (4) | C20—C21 | 1.392 (5) |
B—H1B | 1.1000 | C20—H20 | 0.9300 |
C1—C8 | 1.529 (4) | C21—C22 | 1.363 (6) |
C2—C3 | 1.534 (5) | C21—H21 | 0.9300 |
C2—H2 | 0.9800 | C22—H22 | 0.9300 |
C3—C4 | 1.537 (5) | C23—C24 | 1.393 (5) |
C3—H3A | 0.9700 | C23—H23 | 0.9300 |
C3—H3B | 0.9700 | C24—C25 | 1.375 (6) |
C4—C5 | 1.509 (5) | C24—H24 | 0.9300 |
C4—H4A | 0.9700 | C25—H25 | 0.9300 |
C4—H4B | 0.9700 | ||
N4—Ru—N2 | 88.42 (10) | H4A—C4—H4B | 107.7 |
N4—Ru—N6 | 79.93 (10) | C6—C5—C4 | 122.7 (3) |
N2—Ru—N6 | 86.24 (10) | C6—C5—Ru | 71.29 (18) |
N4—Ru—C2 | 157.76 (11) | C4—C5—Ru | 111.9 (2) |
N2—Ru—C2 | 95.01 (11) | C6—C5—H5 | 118.7 |
N6—Ru—C2 | 122.18 (11) | C4—C5—H5 | 118.7 |
N4—Ru—C6 | 97.32 (11) | Ru—C5—H5 | 86.9 |
N2—Ru—C6 | 161.83 (11) | C5—C6—C7 | 121.3 (3) |
N6—Ru—C6 | 77.88 (11) | C5—C6—Ru | 72.94 (19) |
C2—Ru—C6 | 86.19 (12) | C7—C6—Ru | 113.0 (2) |
N4—Ru—C5 | 91.19 (11) | C5—C6—H6 | 119.3 |
N2—Ru—C5 | 161.95 (12) | C7—C6—H6 | 119.3 |
N6—Ru—C5 | 111.46 (11) | Ru—C6—H6 | 84.3 |
C2—Ru—C5 | 78.84 (12) | C6—C7—C8 | 115.3 (3) |
C6—Ru—C5 | 35.76 (12) | C6—C7—H7A | 108.5 |
N4—Ru—C1 | 165.79 (11) | C8—C7—H7A | 108.5 |
N2—Ru—C1 | 90.40 (10) | C6—C7—H7B | 108.5 |
N6—Ru—C1 | 85.86 (10) | C8—C7—H7B | 108.5 |
C2—Ru—C1 | 36.42 (11) | H7A—C7—H7B | 107.5 |
C6—Ru—C1 | 79.80 (11) | C1—C8—C7 | 114.2 (3) |
C5—Ru—C1 | 94.27 (12) | C1—C8—H8A | 108.7 |
N4—Ru—I1 | 81.52 (8) | C7—C8—H8A | 108.7 |
N2—Ru—I1 | 81.03 (7) | C1—C8—H8B | 108.7 |
N6—Ru—I1 | 157.73 (7) | C7—C8—H8B | 108.7 |
C2—Ru—I1 | 77.34 (8) | H8A—C8—H8B | 107.6 |
C6—Ru—I1 | 116.80 (8) | C10—C9—C1 | 121.2 (3) |
C5—Ru—I1 | 81.06 (9) | C10—C9—I2 | 119.5 (2) |
C1—Ru—I1 | 112.28 (8) | C1—C9—I2 | 118.9 (2) |
Ru—I1—I3 | 122.67 (2) | C9—C10—C11 | 130.0 (3) |
I1—I3—I3i | 172.44 (2) | C9—C10—H10 | 115.0 |
C19—N1—N2 | 109.5 (3) | C11—C10—H10 | 115.0 |
C19—N1—B | 130.9 (3) | C12—C11—C16 | 118.7 (3) |
N2—N1—B | 119.6 (3) | C12—C11—C10 | 122.4 (3) |
C17—N2—N1 | 106.4 (3) | C16—C11—C10 | 118.8 (3) |
C17—N2—Ru | 133.8 (2) | C11—C12—C13 | 120.4 (4) |
N1—N2—Ru | 119.80 (19) | C11—C12—H12 | 119.8 |
C22—N3—N4 | 109.2 (3) | C13—C12—H12 | 119.8 |
C22—N3—B | 130.4 (3) | C14—C13—C12 | 120.1 (4) |
N4—N3—B | 120.3 (3) | C14—C13—H13 | 120.0 |
C20—N4—N3 | 106.4 (3) | C12—C13—H13 | 120.0 |
C20—N4—Ru | 133.9 (2) | C15—C14—C13 | 120.2 (4) |
N3—N4—Ru | 118.67 (19) | C15—C14—H14 | 119.9 |
C25—N5—N6 | 109.7 (3) | C13—C14—H14 | 119.9 |
C25—N5—B | 127.9 (3) | C14—C15—C16 | 119.5 (4) |
N6—N5—B | 121.8 (3) | C14—C15—H15 | 120.2 |
C23—N6—N5 | 105.9 (3) | C16—C15—H15 | 120.2 |
C23—N6—Ru | 137.0 (2) | C11—C16—C15 | 121.1 (4) |
N5—N6—Ru | 116.87 (19) | C11—C16—H16 | 119.5 |
N3—B—N1 | 109.6 (3) | C15—C16—H16 | 119.5 |
N3—B—N5 | 106.9 (3) | N2—C17—C18 | 110.3 (3) |
N1—B—N5 | 108.0 (3) | N2—C17—H17 | 124.8 |
N3—B—H1B | 110.8 | C18—C17—H17 | 124.8 |
N1—B—H1B | 110.8 | C19—C18—C17 | 105.1 (3) |
N5—B—H1B | 110.8 | C19—C18—H18 | 127.4 |
C2—C1—C9 | 115.9 (3) | C17—C18—H18 | 127.4 |
C2—C1—C8 | 120.8 (3) | N1—C19—C18 | 108.7 (3) |
C9—C1—C8 | 113.5 (2) | N1—C19—H19 | 125.7 |
C2—C1—Ru | 69.60 (16) | C18—C19—H19 | 125.7 |
C9—C1—Ru | 120.0 (2) | N4—C20—C21 | 110.3 (3) |
C8—C1—Ru | 110.3 (2) | N4—C20—H20 | 124.8 |
C1—C2—C3 | 123.7 (3) | C21—C20—H20 | 124.8 |
C1—C2—Ru | 73.97 (17) | C22—C21—C20 | 105.0 (3) |
C3—C2—Ru | 114.2 (2) | C22—C21—H21 | 127.5 |
C1—C2—H2 | 113.0 | C20—C21—H21 | 127.5 |
C3—C2—H2 | 113.0 | N3—C22—C21 | 109.0 (3) |
Ru—C2—H2 | 113.0 | N3—C22—H22 | 125.5 |
C2—C3—C4 | 114.9 (3) | C21—C22—H22 | 125.5 |
C2—C3—H3A | 108.5 | N6—C23—C24 | 111.0 (3) |
C4—C3—H3A | 108.5 | N6—C23—H23 | 124.5 |
C2—C3—H3B | 108.5 | C24—C23—H23 | 124.5 |
C4—C3—H3B | 108.5 | C25—C24—C23 | 104.5 (3) |
H3A—C3—H3B | 107.5 | C25—C24—H24 | 127.7 |
C5—C4—C3 | 113.5 (3) | C23—C24—H24 | 127.7 |
C5—C4—H4A | 108.9 | N5—C25—C24 | 109.0 (3) |
C3—C4—H4A | 108.9 | N5—C25—H25 | 125.5 |
C5—C4—H4B | 108.9 | C24—C25—H25 | 125.5 |
C3—C4—H4B | 108.9 | ||
C19—N1—N2—C17 | −0.8 (4) | C8—C1—C2—Ru | 102.1 (3) |
B—N1—N2—C17 | 178.9 (3) | N4—Ru—C2—C1 | −178.0 (3) |
C19—N1—N2—Ru | 179.2 (2) | N2—Ru—C2—C1 | 83.85 (19) |
B—N1—N2—Ru | −1.1 (4) | N6—Ru—C2—C1 | −4.8 (2) |
N4—Ru—N2—C17 | −141.3 (3) | C6—Ru—C2—C1 | −77.96 (19) |
N6—Ru—N2—C17 | 138.6 (3) | C5—Ru—C2—C1 | −113.3 (2) |
C2—Ru—N2—C17 | 16.6 (3) | I1—Ru—C2—C1 | 163.48 (18) |
C6—Ru—N2—C17 | 109.7 (4) | N4—Ru—C2—C3 | −57.8 (4) |
C5—Ru—N2—C17 | −52.4 (5) | N2—Ru—C2—C3 | −155.9 (2) |
C1—Ru—N2—C17 | 52.8 (3) | N6—Ru—C2—C3 | 115.4 (2) |
I1—Ru—N2—C17 | −59.7 (3) | C6—Ru—C2—C3 | 42.3 (2) |
N4—Ru—N2—N1 | 38.7 (2) | C5—Ru—C2—C3 | 6.9 (2) |
N6—Ru—N2—N1 | −41.3 (2) | C1—Ru—C2—C3 | 120.2 (3) |
C2—Ru—N2—N1 | −163.4 (2) | I1—Ru—C2—C3 | −76.3 (2) |
C6—Ru—N2—N1 | −70.3 (4) | C1—C2—C3—C4 | 92.9 (4) |
C5—Ru—N2—N1 | 127.7 (4) | Ru—C2—C3—C4 | 6.6 (4) |
C1—Ru—N2—N1 | −127.2 (2) | C2—C3—C4—C5 | −23.7 (5) |
I1—Ru—N2—N1 | 120.3 (2) | C3—C4—C5—C6 | −52.3 (5) |
C22—N3—N4—C20 | 0.1 (4) | C3—C4—C5—Ru | 28.9 (4) |
B—N3—N4—C20 | 176.2 (3) | N4—Ru—C5—C6 | −100.9 (2) |
C22—N3—N4—Ru | 170.0 (2) | N2—Ru—C5—C6 | 170.5 (3) |
B—N3—N4—Ru | −13.9 (4) | N6—Ru—C5—C6 | −21.3 (2) |
N2—Ru—N4—C20 | 135.6 (3) | C2—Ru—C5—C6 | 99.1 (2) |
N6—Ru—N4—C20 | −137.9 (3) | C1—Ru—C5—C6 | 66.0 (2) |
C2—Ru—N4—C20 | 36.2 (5) | I1—Ru—C5—C6 | 177.9 (2) |
C6—Ru—N4—C20 | −61.7 (3) | N4—Ru—C5—C4 | 140.5 (3) |
C5—Ru—N4—C20 | −26.3 (3) | N2—Ru—C5—C4 | 51.9 (5) |
C1—Ru—N4—C20 | −139.0 (4) | N6—Ru—C5—C4 | −139.9 (2) |
I1—Ru—N4—C20 | 54.5 (3) | C2—Ru—C5—C4 | −19.5 (2) |
N2—Ru—N4—N3 | −30.9 (2) | C6—Ru—C5—C4 | −118.6 (3) |
N6—Ru—N4—N3 | 55.6 (2) | C1—Ru—C5—C4 | −52.6 (3) |
C2—Ru—N4—N3 | −130.3 (3) | I1—Ru—C5—C4 | 59.3 (2) |
C6—Ru—N4—N3 | 131.8 (2) | C4—C5—C6—C7 | −2.4 (5) |
C5—Ru—N4—N3 | 167.2 (2) | Ru—C5—C6—C7 | −106.9 (3) |
C1—Ru—N4—N3 | 54.5 (5) | C4—C5—C6—Ru | 104.5 (3) |
I1—Ru—N4—N3 | −112.0 (2) | N4—Ru—C6—C5 | 81.8 (2) |
C25—N5—N6—C23 | 0.4 (4) | N2—Ru—C6—C5 | −170.6 (3) |
B—N5—N6—C23 | −171.1 (3) | N6—Ru—C6—C5 | 159.8 (2) |
C25—N5—N6—Ru | 175.7 (2) | C2—Ru—C6—C5 | −76.1 (2) |
B—N5—N6—Ru | 4.3 (4) | C1—Ru—C6—C5 | −112.3 (2) |
N4—Ru—N6—C23 | 123.6 (3) | I1—Ru—C6—C5 | −2.4 (2) |
N2—Ru—N6—C23 | −147.4 (3) | N4—Ru—C6—C7 | −160.8 (2) |
C2—Ru—N6—C23 | −53.8 (4) | N2—Ru—C6—C7 | −53.2 (5) |
C6—Ru—N6—C23 | 23.8 (3) | N6—Ru—C6—C7 | −82.8 (2) |
C5—Ru—N6—C23 | 36.3 (3) | C2—Ru—C6—C7 | 41.3 (2) |
C1—Ru—N6—C23 | −56.7 (3) | C5—Ru—C6—C7 | 117.4 (3) |
I1—Ru—N6—C23 | 157.6 (2) | C1—Ru—C6—C7 | 5.1 (2) |
N4—Ru—N6—N5 | −49.9 (2) | I1—Ru—C6—C7 | 115.1 (2) |
N2—Ru—N6—N5 | 39.2 (2) | C5—C6—C7—C8 | 93.2 (4) |
C2—Ru—N6—N5 | 132.8 (2) | Ru—C6—C7—C8 | 9.8 (4) |
C6—Ru—N6—N5 | −149.7 (2) | C2—C1—C8—C7 | −47.6 (4) |
C5—Ru—N6—N5 | −137.1 (2) | C9—C1—C8—C7 | 168.0 (3) |
C1—Ru—N6—N5 | 129.9 (2) | Ru—C1—C8—C7 | 30.2 (3) |
I1—Ru—N6—N5 | −15.8 (3) | C6—C7—C8—C1 | −27.1 (4) |
C22—N3—B—N1 | −118.7 (4) | C2—C1—C9—C10 | −40.8 (4) |
N4—N3—B—N1 | 66.1 (4) | C8—C1—C9—C10 | 105.4 (3) |
C22—N3—B—N5 | 124.5 (4) | Ru—C1—C9—C10 | −121.2 (3) |
N4—N3—B—N5 | −50.7 (4) | C2—C1—C9—I2 | 146.9 (2) |
C19—N1—B—N3 | 123.1 (4) | C8—C1—C9—I2 | −66.9 (3) |
N2—N1—B—N3 | −56.4 (4) | Ru—C1—C9—I2 | 66.5 (3) |
C19—N1—B—N5 | −120.8 (4) | C1—C9—C10—C11 | −175.8 (3) |
N2—N1—B—N5 | 59.6 (4) | I2—C9—C10—C11 | −3.5 (5) |
C25—N5—B—N3 | −113.7 (4) | C9—C10—C11—C12 | −62.2 (5) |
N6—N5—B—N3 | 56.1 (4) | C9—C10—C11—C16 | 120.5 (4) |
C25—N5—B—N1 | 128.5 (3) | C16—C11—C12—C13 | −1.3 (6) |
N6—N5—B—N1 | −61.7 (4) | C10—C11—C12—C13 | −178.6 (4) |
N4—Ru—C1—C2 | 176.9 (4) | C11—C12—C13—C14 | −1.1 (6) |
N2—Ru—C1—C2 | −97.91 (19) | C12—C13—C14—C15 | 2.4 (7) |
N6—Ru—C1—C2 | 175.89 (19) | C13—C14—C15—C16 | −1.2 (7) |
C6—Ru—C1—C2 | 97.5 (2) | C12—C11—C16—C15 | 2.6 (6) |
C5—Ru—C1—C2 | 64.6 (2) | C10—C11—C16—C15 | 180.0 (4) |
I1—Ru—C1—C2 | −17.45 (19) | C14—C15—C16—C11 | −1.3 (7) |
N4—Ru—C1—C9 | −74.2 (5) | N1—N2—C17—C18 | 0.9 (4) |
N2—Ru—C1—C9 | 10.9 (2) | Ru—N2—C17—C18 | −179.0 (3) |
N6—Ru—C1—C9 | −75.3 (2) | N2—C17—C18—C19 | −0.7 (4) |
C2—Ru—C1—C9 | 108.9 (3) | N2—N1—C19—C18 | 0.3 (4) |
C6—Ru—C1—C9 | −153.7 (2) | B—N1—C19—C18 | −179.3 (4) |
C5—Ru—C1—C9 | 173.5 (2) | C17—C18—C19—N1 | 0.2 (5) |
I1—Ru—C1—C9 | 91.4 (2) | N3—N4—C20—C21 | −0.2 (4) |
N4—Ru—C1—C8 | 60.5 (5) | Ru—N4—C20—C21 | −167.9 (3) |
N2—Ru—C1—C8 | 145.7 (2) | N4—C20—C21—C22 | 0.2 (4) |
N6—Ru—C1—C8 | 59.5 (2) | N4—N3—C22—C21 | 0.1 (4) |
C2—Ru—C1—C8 | −116.4 (3) | B—N3—C22—C21 | −175.6 (4) |
C6—Ru—C1—C8 | −19.0 (2) | C20—C21—C22—N3 | −0.2 (4) |
C5—Ru—C1—C8 | −51.8 (2) | N5—N6—C23—C24 | −0.6 (4) |
I1—Ru—C1—C8 | −133.88 (19) | Ru—N6—C23—C24 | −174.5 (3) |
C9—C1—C2—C3 | 137.0 (3) | N6—C23—C24—C25 | 0.6 (4) |
C8—C1—C2—C3 | −6.6 (4) | N6—N5—C25—C24 | 0.0 (4) |
Ru—C1—C2—C3 | −108.7 (3) | B—N5—C25—C24 | 170.7 (3) |
C9—C1—C2—Ru | −114.3 (2) | C23—C24—C25—N5 | −0.3 (4) |
Symmetry code: (i) −x, −y+1, −z+1. |