Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030674/bv2024sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030674/bv2024Isup2.hkl |
CCDC reference: 620705
Data collection: SMART (Bruker, 2000); cell refinement: SAINT-Plus (Bruker, 2000); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Ru(C12H8N2)2(C12H8N3)]ClO4·C7H8·0.5C2H3N | F(000) = 3544 |
Mr = 867.81 | Dx = 1.438 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 1344 reflections |
a = 26.014 (11) Å | θ = 2.1–25.4° |
b = 10.050 (4) Å | µ = 0.51 mm−1 |
c = 30.708 (13) Å | T = 298 K |
β = 93.223 (7)° | Block, red |
V = 8016 (6) Å3 | 0.32 × 0.26 × 0.24 mm |
Z = 2 |
Bruker SMART APEX CCD area-detector diffractometer | 7888 independent reflections |
Radiation source: sealed tube | 6398 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scans | θmax = 26.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −31→32 |
Tmin = 0.854, Tmax = 0.887 | k = −12→12 |
21776 measured reflections | l = −37→25 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.140 | H-atom parameters constrained |
S = 1.28 | w = 1/[σ2(Fo2) + (0.07P)2 + 1.99P] where P = (Fo2 + 2Fc2)/3 |
7888 reflections | (Δ/σ)max < 0.001 |
530 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.89 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.29755 (13) | 0.5286 (4) | 0.08398 (13) | 0.0502 (9) | |
H1 | 0.2883 | 0.5001 | 0.1113 | 0.060* | |
C2 | 0.25804 (15) | 0.5500 (4) | 0.05075 (13) | 0.0536 (9) | |
H2 | 0.2237 | 0.5325 | 0.0554 | 0.064* | |
C3 | 0.27295 (15) | 0.5976 (4) | 0.01158 (14) | 0.0581 (10) | |
H3 | 0.2480 | 0.6153 | −0.0105 | 0.070* | |
C4 | 0.32718 (15) | 0.6213 (4) | 0.00364 (12) | 0.0539 (9) | |
C5 | 0.34411 (15) | 0.6694 (4) | −0.03593 (14) | 0.0614 (11) | |
H5 | 0.3206 | 0.6855 | −0.0593 | 0.074* | |
C6 | 0.39629 (14) | 0.6929 (4) | −0.04002 (12) | 0.0534 (9) | |
H6 | 0.4076 | 0.7265 | −0.0660 | 0.064* | |
C7 | 0.43136 (14) | 0.6664 (4) | −0.00560 (12) | 0.0484 (8) | |
C8 | 0.48513 (14) | 0.6886 (4) | −0.00678 (12) | 0.0515 (9) | |
H8 | 0.4986 | 0.7188 | −0.0324 | 0.062* | |
C9 | 0.51687 (13) | 0.6668 (3) | 0.02839 (11) | 0.0417 (7) | |
H9 | 0.5517 | 0.6867 | 0.0275 | 0.050* | |
C10 | 0.49742 (13) | 0.6131 (3) | 0.06736 (11) | 0.0451 (7) | |
H10 | 0.5201 | 0.5980 | 0.0913 | 0.054* | |
C11 | 0.41458 (14) | 0.6180 (4) | 0.03377 (13) | 0.0550 (9) | |
C12 | 0.36231 (15) | 0.5959 (4) | 0.03841 (12) | 0.0555 (9) | |
C13 | 0.41668 (14) | 0.7956 (4) | 0.14924 (13) | 0.0518 (8) | |
H13 | 0.4366 | 0.8109 | 0.1255 | 0.062* | |
C14 | 0.40731 (16) | 0.9036 (4) | 0.17733 (13) | 0.0579 (9) | |
H14 | 0.4225 | 0.9861 | 0.1733 | 0.069* | |
C15 | 0.37636 (15) | 0.8838 (4) | 0.20948 (13) | 0.0561 (9) | |
H15 | 0.3672 | 0.9569 | 0.2260 | 0.067* | |
C16 | 0.35666 (13) | 0.7596 (4) | 0.22006 (12) | 0.0509 (9) | |
C17 | 0.32513 (14) | 0.7287 (4) | 0.25454 (13) | 0.0516 (9) | |
H17 | 0.3157 | 0.7979 | 0.2725 | 0.062* | |
C18 | 0.30770 (14) | 0.6060 (4) | 0.26322 (12) | 0.0525 (9) | |
H18 | 0.2880 | 0.5910 | 0.2871 | 0.063* | |
C19 | 0.32026 (14) | 0.4976 (3) | 0.23449 (12) | 0.0477 (8) | |
C20 | 0.30457 (15) | 0.3676 (4) | 0.23760 (11) | 0.0510 (9) | |
H20 | 0.2846 | 0.3418 | 0.2603 | 0.061* | |
C21 | 0.31842 (14) | 0.2744 (4) | 0.20689 (12) | 0.0510 (9) | |
H21 | 0.3064 | 0.1876 | 0.2088 | 0.061* | |
C22 | 0.34844 (14) | 0.3062 (4) | 0.17487 (12) | 0.0511 (8) | |
H22 | 0.3580 | 0.2398 | 0.1559 | 0.061* | |
C23 | 0.35078 (13) | 0.5258 (3) | 0.19887 (12) | 0.0430 (7) | |
C24 | 0.36922 (12) | 0.6552 (3) | 0.19107 (10) | 0.0402 (7) | |
C25 | 0.50251 (16) | 0.5120 (4) | 0.17800 (14) | 0.0546 (9) | |
H25 | 0.4974 | 0.6032 | 0.1750 | 0.066* | |
C26 | 0.54510 (15) | 0.4632 (4) | 0.20863 (13) | 0.0539 (9) | |
H26 | 0.5597 | 0.5156 | 0.2310 | 0.065* | |
C27 | 0.56119 (15) | 0.3338 (4) | 0.20120 (13) | 0.0578 (9) | |
H27 | 0.5902 | 0.2995 | 0.2164 | 0.069* | |
C28 | 0.53429 (14) | 0.2591 (4) | 0.17176 (12) | 0.0516 (8) | |
H28 | 0.5445 | 0.1724 | 0.1661 | 0.062* | |
C29 | 0.49143 (13) | 0.3126 (4) | 0.15005 (12) | 0.0485 (8) | |
C30 | 0.46086 (13) | 0.2452 (3) | 0.11370 (12) | 0.0469 (8) | |
C31 | 0.43149 (15) | 0.1147 (4) | 0.06469 (13) | 0.0551 (9) | |
C32 | 0.42182 (16) | 0.0113 (4) | 0.03417 (14) | 0.0540 (9) | |
H32 | 0.4404 | −0.0677 | 0.0360 | 0.065* | |
C33 | 0.38489 (15) | 0.0307 (4) | 0.00238 (13) | 0.0527 (9) | |
H33 | 0.3790 | −0.0353 | −0.0185 | 0.063* | |
C34 | 0.35503 (14) | 0.1467 (4) | −0.00037 (13) | 0.0543 (9) | |
H34 | 0.3284 | 0.1526 | −0.0218 | 0.065* | |
C35 | 0.36358 (15) | 0.2488 (4) | 0.02672 (13) | 0.0552 (9) | |
H35 | 0.3449 | 0.3275 | 0.0235 | 0.066* | |
C36 | 0.40275 (15) | 0.2327 (4) | 0.06104 (14) | 0.0560 (9) | |
C37 | 0.19044 (13) | 0.0610 (4) | 0.11880 (12) | 0.0459 (8) | |
C38 | 0.22358 (14) | 0.1444 (4) | 0.09942 (12) | 0.0506 (8) | |
H38 | 0.2123 | 0.2277 | 0.0898 | 0.061* | |
C39 | 0.27457 (13) | 0.1056 (4) | 0.09388 (11) | 0.0464 (8) | |
H39 | 0.2968 | 0.1621 | 0.0801 | 0.056* | |
C40 | 0.29179 (14) | −0.0190 (4) | 0.10927 (13) | 0.0507 (9) | |
H40 | 0.3259 | −0.0439 | 0.1065 | 0.061* | |
C41 | 0.25849 (13) | −0.1043 (4) | 0.12838 (11) | 0.0491 (8) | |
H41 | 0.2694 | −0.1885 | 0.1374 | 0.059* | |
C42 | 0.20817 (14) | −0.0634 (4) | 0.13415 (12) | 0.0503 (8) | |
H42 | 0.1860 | −0.1191 | 0.1484 | 0.060* | |
C43 | 0.13757 (14) | 0.1045 (4) | 0.12270 (14) | 0.0586 (10) | |
H43A | 0.1344 | 0.1457 | 0.1506 | 0.088* | |
H43B | 0.1150 | 0.0290 | 0.1200 | 0.088* | |
H43C | 0.1285 | 0.1673 | 0.1000 | 0.088* | |
C44 | 0.5505 (2) | 0.8855 (7) | 0.1957 (2) | 0.0422 (14) | 0.50 |
H44A | 0.5571 | 0.8333 | 0.1704 | 0.063* | 0.50 |
H44B | 0.5824 | 0.9202 | 0.2082 | 0.063* | 0.50 |
H44C | 0.5279 | 0.9578 | 0.1874 | 0.063* | 0.50 |
C45 | 0.5267 (2) | 0.8030 (8) | 0.2273 (3) | 0.0515 (17) | 0.50 |
Cl1 | 0.32889 (4) | 0.04541 (10) | 0.34075 (3) | 0.0541 (2) | |
N1 | 0.34790 (12) | 0.5478 (3) | 0.07755 (11) | 0.0547 (8) | |
N2 | 0.44774 (12) | 0.5839 (3) | 0.07032 (10) | 0.0542 (8) | |
N3 | 0.39887 (10) | 0.6758 (3) | 0.15484 (9) | 0.0425 (6) | |
N4 | 0.36533 (10) | 0.4300 (3) | 0.16891 (9) | 0.0426 (6) | |
N5 | 0.47527 (11) | 0.4397 (3) | 0.15759 (10) | 0.0483 (7) | |
N6 | 0.42144 (11) | 0.3153 (3) | 0.09387 (11) | 0.0553 (8) | |
N7 | 0.46908 (13) | 0.1248 (3) | 0.09902 (11) | 0.0569 (8) | |
N8 | 0.5000 | 0.7402 (5) | 0.2500 | 0.0535 (11) | |
O1 | 0.35012 (9) | 0.1132 (2) | 0.37188 (8) | 0.0449 (5) | |
O2 | 0.28098 (9) | 0.0751 (2) | 0.33514 (8) | 0.0479 (6) | |
O3 | 0.35120 (10) | 0.0716 (3) | 0.30610 (9) | 0.0585 (7) | |
O4 | 0.33411 (11) | −0.0814 (3) | 0.35070 (9) | 0.0605 (7) | |
Ru1 | 0.409362 (10) | 0.50139 (3) | 0.120246 (9) | 0.04328 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0348 (16) | 0.056 (2) | 0.058 (2) | 0.0025 (14) | −0.0135 (15) | 0.0126 (17) |
C2 | 0.052 (2) | 0.0509 (19) | 0.056 (2) | −0.0081 (16) | −0.0143 (17) | −0.0078 (17) |
C3 | 0.051 (2) | 0.056 (2) | 0.065 (2) | −0.0095 (17) | −0.0187 (18) | 0.0033 (18) |
C4 | 0.060 (2) | 0.050 (2) | 0.0496 (19) | −0.0179 (16) | −0.0182 (17) | 0.0077 (16) |
C5 | 0.057 (2) | 0.058 (2) | 0.068 (2) | −0.0269 (18) | −0.0135 (19) | 0.0180 (19) |
C6 | 0.056 (2) | 0.065 (2) | 0.0380 (17) | −0.0121 (17) | −0.0049 (15) | 0.0092 (16) |
C7 | 0.0539 (19) | 0.0464 (19) | 0.0466 (19) | −0.0093 (15) | 0.0169 (15) | 0.0042 (15) |
C8 | 0.0534 (19) | 0.057 (2) | 0.0469 (19) | 0.0116 (17) | 0.0250 (16) | 0.0173 (16) |
C9 | 0.0496 (17) | 0.0335 (15) | 0.0427 (17) | −0.0052 (13) | 0.0075 (14) | 0.0055 (13) |
C10 | 0.0495 (18) | 0.0370 (17) | 0.0475 (18) | 0.0037 (13) | −0.0093 (15) | 0.0053 (14) |
C11 | 0.050 (2) | 0.064 (2) | 0.052 (2) | 0.0094 (17) | 0.0112 (16) | −0.0031 (18) |
C12 | 0.067 (2) | 0.057 (2) | 0.0444 (19) | 0.0221 (18) | 0.0188 (17) | 0.0118 (17) |
C13 | 0.053 (2) | 0.050 (2) | 0.054 (2) | −0.0112 (16) | 0.0116 (16) | −0.0025 (16) |
C14 | 0.067 (2) | 0.054 (2) | 0.052 (2) | −0.0038 (18) | −0.0052 (18) | 0.0054 (17) |
C15 | 0.061 (2) | 0.052 (2) | 0.056 (2) | 0.0126 (17) | 0.0113 (18) | −0.0118 (17) |
C16 | 0.0449 (18) | 0.056 (2) | 0.052 (2) | −0.0055 (15) | 0.0088 (15) | −0.0201 (17) |
C17 | 0.0495 (19) | 0.052 (2) | 0.054 (2) | 0.0138 (16) | 0.0110 (16) | −0.0108 (17) |
C18 | 0.0502 (19) | 0.061 (2) | 0.0452 (18) | −0.0138 (17) | −0.0038 (15) | 0.0040 (16) |
C19 | 0.0453 (19) | 0.055 (2) | 0.0428 (19) | −0.0107 (14) | 0.0041 (15) | −0.0101 (15) |
C20 | 0.061 (2) | 0.057 (2) | 0.0352 (17) | −0.0129 (17) | 0.0054 (15) | 0.0134 (16) |
C21 | 0.058 (2) | 0.0449 (18) | 0.0478 (19) | −0.0159 (16) | −0.0176 (16) | 0.0130 (15) |
C22 | 0.055 (2) | 0.048 (2) | 0.052 (2) | 0.0020 (16) | 0.0180 (16) | −0.0103 (16) |
C23 | 0.0424 (17) | 0.0438 (17) | 0.0434 (18) | −0.0016 (13) | 0.0061 (14) | −0.0038 (14) |
C24 | 0.0389 (15) | 0.0477 (18) | 0.0340 (15) | −0.0088 (13) | 0.0016 (12) | 0.0046 (13) |
C25 | 0.053 (2) | 0.054 (2) | 0.058 (2) | 0.0044 (16) | 0.0168 (18) | −0.0133 (17) |
C26 | 0.052 (2) | 0.054 (2) | 0.055 (2) | −0.0117 (17) | −0.0087 (17) | −0.0020 (17) |
C27 | 0.056 (2) | 0.063 (2) | 0.053 (2) | 0.0124 (18) | −0.0027 (17) | 0.0092 (18) |
C28 | 0.0534 (19) | 0.0477 (19) | 0.055 (2) | 0.0051 (16) | 0.0154 (17) | −0.0098 (16) |
C29 | 0.0437 (17) | 0.052 (2) | 0.0504 (19) | −0.0043 (15) | 0.0087 (15) | −0.0077 (16) |
C30 | 0.0473 (18) | 0.0448 (18) | 0.0497 (19) | −0.0085 (14) | 0.0117 (15) | 0.0060 (15) |
C31 | 0.054 (2) | 0.057 (2) | 0.054 (2) | 0.0075 (17) | −0.0008 (17) | 0.0068 (17) |
C32 | 0.055 (2) | 0.051 (2) | 0.057 (2) | 0.0124 (16) | 0.0212 (18) | 0.0133 (16) |
C33 | 0.059 (2) | 0.0477 (19) | 0.053 (2) | 0.0000 (16) | 0.0186 (18) | −0.0125 (17) |
C34 | 0.052 (2) | 0.052 (2) | 0.057 (2) | 0.0086 (16) | −0.0136 (17) | 0.0109 (17) |
C35 | 0.056 (2) | 0.058 (2) | 0.050 (2) | 0.0107 (17) | −0.0085 (17) | 0.0126 (18) |
C36 | 0.053 (2) | 0.053 (2) | 0.062 (2) | 0.0130 (17) | 0.0105 (18) | 0.0098 (18) |
C37 | 0.0444 (18) | 0.0431 (18) | 0.0494 (19) | 0.0044 (14) | −0.0042 (14) | 0.0054 (15) |
C38 | 0.055 (2) | 0.052 (2) | 0.0452 (18) | 0.0019 (16) | 0.0124 (16) | 0.0097 (16) |
C39 | 0.0413 (17) | 0.058 (2) | 0.0402 (17) | −0.0016 (15) | −0.0004 (14) | −0.0024 (15) |
C40 | 0.0387 (17) | 0.061 (2) | 0.052 (2) | 0.0025 (15) | 0.0007 (15) | −0.0074 (17) |
C41 | 0.0433 (17) | 0.062 (2) | 0.0421 (18) | 0.0050 (16) | 0.0073 (14) | 0.0006 (16) |
C42 | 0.054 (2) | 0.054 (2) | 0.0434 (18) | 0.0051 (16) | 0.0085 (15) | 0.0068 (16) |
C43 | 0.056 (2) | 0.064 (2) | 0.059 (2) | −0.0050 (18) | 0.0249 (18) | −0.0043 (19) |
C44 | 0.035 (3) | 0.055 (4) | 0.036 (3) | −0.001 (3) | 0.001 (2) | 0.001 (3) |
C45 | 0.036 (3) | 0.057 (4) | 0.060 (4) | 0.005 (3) | −0.007 (3) | 0.010 (4) |
Cl1 | 0.0572 (5) | 0.0498 (5) | 0.0536 (5) | 0.0087 (4) | −0.0111 (4) | 0.0033 (4) |
N1 | 0.0521 (17) | 0.0517 (17) | 0.0584 (19) | −0.0150 (14) | −0.0141 (14) | 0.0104 (15) |
N2 | 0.0577 (17) | 0.0504 (17) | 0.0523 (17) | −0.0193 (14) | −0.0154 (14) | 0.0075 (14) |
N3 | 0.0375 (13) | 0.0504 (16) | 0.0398 (14) | −0.0118 (12) | 0.0049 (11) | −0.0102 (12) |
N4 | 0.0338 (13) | 0.0520 (17) | 0.0421 (14) | −0.0109 (11) | 0.0049 (11) | −0.0107 (13) |
N5 | 0.0488 (16) | 0.0500 (17) | 0.0477 (16) | −0.0094 (13) | 0.0162 (13) | 0.0041 (14) |
N6 | 0.0471 (16) | 0.063 (2) | 0.0566 (18) | 0.0088 (14) | 0.0115 (14) | −0.0018 (15) |
N7 | 0.0637 (19) | 0.0529 (18) | 0.0558 (18) | 0.0184 (15) | 0.0183 (15) | 0.0107 (15) |
N8 | 0.049 (2) | 0.060 (3) | 0.054 (3) | 0.000 | 0.024 (2) | 0.000 |
O1 | 0.0545 (13) | 0.0359 (12) | 0.0444 (12) | 0.0039 (10) | 0.0035 (11) | −0.0046 (10) |
O2 | 0.0507 (13) | 0.0422 (13) | 0.0496 (13) | −0.0040 (10) | −0.0072 (11) | −0.0075 (10) |
O3 | 0.0619 (16) | 0.0615 (17) | 0.0525 (15) | 0.0024 (13) | 0.0069 (12) | −0.0012 (13) |
O4 | 0.0687 (17) | 0.0607 (17) | 0.0517 (15) | 0.0021 (14) | −0.0009 (13) | 0.0004 (13) |
Ru1 | 0.03818 (17) | 0.04696 (19) | 0.04389 (18) | −0.01199 (10) | −0.00482 (12) | 0.00589 (11) |
C1—N1 | 1.349 (5) | C26—H26 | 0.9300 |
C1—C2 | 1.424 (5) | C27—C28 | 1.342 (6) |
C1—H1 | 0.9300 | C27—H27 | 0.9300 |
C2—C3 | 1.370 (6) | C28—C29 | 1.376 (5) |
C2—H2 | 0.9300 | C28—H28 | 0.9300 |
C3—C4 | 1.465 (5) | C29—N5 | 1.368 (5) |
C3—H3 | 0.9300 | C29—C30 | 1.496 (5) |
C4—C12 | 1.390 (5) | C30—N7 | 1.313 (5) |
C4—C5 | 1.401 (6) | C30—N6 | 1.359 (5) |
C5—C6 | 1.390 (5) | C31—N7 | 1.401 (5) |
C5—H5 | 0.9300 | C31—C36 | 1.403 (5) |
C6—C7 | 1.383 (5) | C31—C32 | 1.412 (6) |
C6—H6 | 0.9300 | C32—C33 | 1.345 (6) |
C7—C11 | 1.396 (5) | C32—H32 | 0.9300 |
C7—C8 | 1.419 (5) | C33—C34 | 1.401 (5) |
C8—C9 | 1.340 (5) | C33—H33 | 0.9300 |
C8—H8 | 0.9300 | C34—C35 | 1.332 (6) |
C9—C10 | 1.431 (5) | C34—H34 | 0.9300 |
C9—H9 | 0.9300 | C35—C36 | 1.433 (5) |
C10—N2 | 1.333 (5) | C35—H35 | 0.9300 |
C10—H10 | 0.9300 | C36—N6 | 1.373 (5) |
C11—C12 | 1.393 (5) | C37—C38 | 1.363 (5) |
C11—N2 | 1.418 (5) | C37—C42 | 1.404 (5) |
C12—N1 | 1.368 (5) | C37—C43 | 1.454 (5) |
C13—N3 | 1.305 (4) | C38—C39 | 1.402 (5) |
C13—C14 | 1.416 (5) | C38—H38 | 0.9300 |
C13—H13 | 0.9300 | C39—C40 | 1.403 (5) |
C14—C15 | 1.323 (6) | C39—H39 | 0.9300 |
C14—H14 | 0.9300 | C40—C41 | 1.374 (5) |
C15—C16 | 1.395 (6) | C40—H40 | 0.9300 |
C15—H15 | 0.9300 | C41—C42 | 1.393 (5) |
C16—C17 | 1.410 (5) | C41—H41 | 0.9300 |
C16—C24 | 1.426 (5) | C42—H42 | 0.9300 |
C17—C18 | 1.346 (5) | C43—H43A | 0.9600 |
C17—H17 | 0.9300 | C43—H43B | 0.9600 |
C18—C19 | 1.451 (5) | C43—H43C | 0.9600 |
C18—H18 | 0.9300 | C44—C45 | 1.443 (10) |
C19—C20 | 1.373 (5) | C44—H44A | 0.9600 |
C19—C23 | 1.416 (5) | C44—H44B | 0.9600 |
C20—C21 | 1.391 (6) | C44—H44C | 0.9600 |
C20—H20 | 0.9300 | C45—N8 | 1.193 (8) |
C21—C22 | 1.329 (5) | Cl1—O3 | 1.268 (3) |
C21—H21 | 0.9300 | Cl1—O1 | 1.274 (3) |
C22—N4 | 1.336 (5) | Cl1—O2 | 1.284 (3) |
C22—H22 | 0.9300 | Cl1—O4 | 1.316 (3) |
C23—N4 | 1.399 (4) | N1—Ru1 | 2.063 (3) |
C23—C24 | 1.411 (5) | N2—Ru1 | 2.051 (3) |
C24—N3 | 1.404 (4) | N3—Ru1 | 2.075 (3) |
C25—N5 | 1.172 (5) | N4—Ru1 | 2.062 (3) |
C25—C26 | 1.495 (6) | N5—Ru1 | 2.102 (3) |
C25—H25 | 0.9300 | N6—Ru1 | 2.069 (3) |
C26—C27 | 1.389 (6) | N8—C45i | 1.193 (8) |
N1—C1—C2 | 122.8 (4) | N7—C31—C32 | 130.1 (3) |
N1—C1—H1 | 118.6 | C36—C31—C32 | 119.7 (4) |
C2—C1—H1 | 118.6 | C33—C32—C31 | 117.9 (3) |
C3—C2—C1 | 117.0 (4) | C33—C32—H32 | 121.0 |
C3—C2—H2 | 121.5 | C31—C32—H32 | 121.0 |
C1—C2—H2 | 121.5 | C32—C33—C34 | 122.4 (4) |
C2—C3—C4 | 121.7 (3) | C32—C33—H33 | 118.8 |
C2—C3—H3 | 119.1 | C34—C33—H33 | 118.8 |
C4—C3—H3 | 119.1 | C35—C34—C33 | 122.1 (3) |
C12—C4—C5 | 120.3 (4) | C35—C34—H34 | 119.0 |
C12—C4—C3 | 116.1 (3) | C33—C34—H34 | 119.0 |
C5—C4—C3 | 123.6 (3) | C34—C35—C36 | 117.3 (3) |
C6—C5—C4 | 119.5 (4) | C34—C35—H35 | 121.3 |
C6—C5—H5 | 120.2 | C36—C35—H35 | 121.3 |
C4—C5—H5 | 120.2 | N6—C36—C31 | 106.7 (3) |
C7—C6—C5 | 120.3 (3) | N6—C36—C35 | 132.8 (4) |
C7—C6—H6 | 119.9 | C31—C36—C35 | 120.5 (4) |
C5—C6—H6 | 119.9 | C38—C37—C42 | 119.4 (3) |
C6—C7—C11 | 120.3 (3) | C38—C37—C43 | 118.4 (3) |
C6—C7—C8 | 124.0 (3) | C42—C37—C43 | 122.3 (3) |
C11—C7—C8 | 115.7 (3) | C37—C38—C39 | 120.5 (3) |
C9—C8—C7 | 121.2 (3) | C37—C38—H38 | 119.8 |
C9—C8—H8 | 119.4 | C39—C38—H38 | 119.8 |
C7—C8—H8 | 119.4 | C38—C39—C40 | 119.6 (3) |
C8—C9—C10 | 120.3 (3) | C38—C39—H39 | 120.2 |
C8—C9—H9 | 119.8 | C40—C39—H39 | 120.2 |
C10—C9—H9 | 119.8 | C41—C40—C39 | 120.3 (3) |
N2—C10—C9 | 122.0 (3) | C41—C40—H40 | 119.9 |
N2—C10—H10 | 119.0 | C39—C40—H40 | 119.9 |
C9—C10—H10 | 119.0 | C40—C41—C42 | 119.3 (4) |
C12—C11—C7 | 119.9 (4) | C40—C41—H41 | 120.3 |
C12—C11—N2 | 115.8 (3) | C42—C41—H41 | 120.3 |
C7—C11—N2 | 124.3 (3) | C41—C42—C37 | 120.9 (3) |
N1—C12—C4 | 122.7 (4) | C41—C42—H42 | 119.6 |
N1—C12—C11 | 117.6 (4) | C37—C42—H42 | 119.6 |
C4—C12—C11 | 119.7 (3) | C37—C43—H43A | 109.5 |
N3—C13—C14 | 123.5 (3) | C37—C43—H43B | 109.5 |
N3—C13—H13 | 118.2 | H43A—C43—H43B | 109.5 |
C14—C13—H13 | 118.2 | C37—C43—H43C | 109.5 |
C15—C14—C13 | 118.2 (4) | H43A—C43—H43C | 109.5 |
C15—C14—H14 | 120.9 | H43B—C43—H43C | 109.5 |
C13—C14—H14 | 120.9 | C45—C44—H44A | 109.5 |
C14—C15—C16 | 123.7 (4) | C45—C44—H44B | 109.5 |
C14—C15—H15 | 118.2 | H44A—C44—H44B | 109.5 |
C16—C15—H15 | 118.2 | C45—C44—H44C | 109.5 |
C15—C16—C17 | 127.5 (3) | H44A—C44—H44C | 109.5 |
C15—C16—C24 | 114.4 (3) | H44B—C44—H44C | 109.5 |
C17—C16—C24 | 118.1 (3) | N8—C45—C44 | 169.8 (6) |
C18—C17—C16 | 124.5 (3) | C44—C45—C45i | 143.3 (4) |
C18—C17—H17 | 117.7 | O3—Cl1—O1 | 108.60 (18) |
C16—C17—H17 | 117.7 | O3—Cl1—O2 | 109.02 (18) |
C17—C18—C19 | 118.6 (3) | O1—Cl1—O2 | 110.65 (16) |
C17—C18—H18 | 120.7 | O3—Cl1—O4 | 110.49 (19) |
C19—C18—H18 | 120.7 | O1—Cl1—O4 | 107.98 (17) |
C20—C19—C23 | 115.2 (3) | O2—Cl1—O4 | 110.08 (18) |
C20—C19—C18 | 126.5 (3) | C1—N1—C12 | 119.7 (3) |
C23—C19—C18 | 118.3 (3) | C1—N1—Ru1 | 126.8 (3) |
C19—C20—C21 | 120.3 (3) | C12—N1—Ru1 | 113.4 (3) |
C19—C20—H20 | 119.9 | C10—N2—C11 | 116.2 (3) |
C21—C20—H20 | 119.9 | C10—N2—Ru1 | 130.9 (2) |
C22—C21—C20 | 121.7 (3) | C11—N2—Ru1 | 112.9 (2) |
C22—C21—H21 | 119.2 | C13—N3—C24 | 117.1 (3) |
C20—C21—H21 | 119.2 | C13—N3—Ru1 | 130.8 (2) |
C21—C22—N4 | 122.5 (3) | C24—N3—Ru1 | 112.0 (2) |
C21—C22—H22 | 118.7 | C22—N4—C23 | 116.6 (3) |
N4—C22—H22 | 118.7 | C22—N4—Ru1 | 128.6 (2) |
N4—C23—C24 | 114.5 (3) | C23—N4—Ru1 | 114.8 (2) |
N4—C23—C19 | 123.7 (3) | C25—N5—C29 | 119.1 (4) |
C24—C23—C19 | 121.8 (3) | C25—N5—Ru1 | 124.0 (3) |
N3—C24—C23 | 118.5 (3) | C29—N5—Ru1 | 115.6 (2) |
N3—C24—C16 | 122.8 (3) | C30—N6—C36 | 104.1 (3) |
C23—C24—C16 | 118.7 (3) | C30—N6—Ru1 | 114.8 (3) |
N5—C25—C26 | 122.5 (4) | C36—N6—Ru1 | 141.1 (3) |
N5—C25—H25 | 118.7 | C30—N7—C31 | 101.9 (3) |
C26—C25—H25 | 118.7 | C45—N8—C45i | 116.1 (8) |
C27—C26—C25 | 115.0 (3) | N2—Ru1—N4 | 174.78 (12) |
C27—C26—H26 | 122.5 | N2—Ru1—N1 | 79.98 (13) |
C25—C26—H26 | 122.5 | N4—Ru1—N1 | 95.56 (12) |
C28—C27—C26 | 119.0 (4) | N2—Ru1—N6 | 88.98 (13) |
C28—C27—H27 | 120.5 | N4—Ru1—N6 | 94.13 (12) |
C26—C27—H27 | 120.5 | N1—Ru1—N6 | 94.86 (13) |
C27—C28—C29 | 119.0 (3) | N2—Ru1—N3 | 97.15 (12) |
C27—C28—H28 | 120.5 | N4—Ru1—N3 | 80.12 (11) |
C29—C28—H28 | 120.5 | N1—Ru1—N3 | 90.86 (13) |
N5—C29—C28 | 122.1 (3) | N6—Ru1—N3 | 172.27 (12) |
N5—C29—C30 | 113.2 (3) | N2—Ru1—N5 | 96.36 (12) |
C28—C29—C30 | 124.5 (3) | N4—Ru1—N5 | 88.36 (11) |
N7—C30—N6 | 117.2 (3) | N1—Ru1—N5 | 172.99 (13) |
N7—C30—C29 | 125.7 (3) | N6—Ru1—N5 | 79.02 (13) |
N6—C30—C29 | 117.1 (3) | N3—Ru1—N5 | 95.55 (12) |
N7—C31—C36 | 110.2 (4) |
Symmetry code: (i) −x+1, y, −z+1/2. |