The asymmetric unit of the title compound, [Ru(C
10H
8N
2)
2(C
30H
20N
2)](PF
6)
2, contains a monomeric [Ru(bpy)
2(dtephen)] cation {bpy is 2,2′-bipyridine and dtephen is 3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline} and two hexafluorophosphate anions. The ruthenium(II) ion is in a distorted octahedral environment coordinated by two bpy ligands and one dtephen ligand. The dtephen ligand is almost planar. π–π stacking interactions and C—H
F hydrogen bonds are observed in the crystal structure.
Supporting information
CCDC reference: 608386
Key indicators
- Single-crystal synchrotron study
- T = 120 K
- Mean (C-C) = 0.006 Å
- R factor = 0.056
- wR factor = 0.127
- Data-to-parameter ratio = 20.5
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
| Author Response: The reason of limited numbers of reflection is caused by that the
crystal of present complex is very thin and many trials of crystal growing are
unsuccessful. But the reflection data obtained by the synchrotron radiation
experiments is sufficiently reliable.
|
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.86 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.17 Ratio
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.40
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C2 - C13 ... 1.43 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C9 - C22 ... 1.44 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C14 - C15 ... 1.44 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C23 - C24 ... 1.43 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact F4 .. C50 .. 2.92 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 69.00 A 3
1 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
12 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
Please specify the role of each of the co-authors
for your paper.
| Author Response: This work is collaboration between my synthetic team and another
measurable group because the synchrotron radiation experiments were performed
at the SPring-8 with the approval of the Japan Synchrotron Radiation.
|
1 ALERT level A = Data missing that is essential or data in wrong format
0 ALERT level G = General alerts. Data that may be required is missing
Data collection: DIP XPRESS (MacScience, 1999); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-
phenanthroline}ruthenium(II) bis(hexafluorophosphate)
top
Crystal data top
[Ru(C10H8N2)2(C30H20N2)](PF6)2 | Z = 2 |
Mr = 1111.86 | F(000) = 1120 |
Triclinic, P1 | Dx = 1.551 Mg m−3 |
Hall symbol: -P 1 | Synchrotron radiation, λ = 0.3282 Å |
a = 11.284 (1) Å | Cell parameters from 11846 reflections |
b = 13.083 (1) Å | θ = 0.9–13.5° |
c = 17.760 (1) Å | µ = 0.28 mm−1 |
α = 98.922 (3)° | T = 120 K |
β = 94.625 (2)° | Plate, orange |
γ = 111.605 (4)° | 0.14 × 0.12 × 0.02 mm |
V = 2381.0 (3) Å3 | |
Data collection top
MacScience DIP LABO diffractometer | 13149 independent reflections |
Radiation source: SPring-8 BL04B2 bending magnet beamline | 9834 reflections with I > 2σ(I) |
Si 111 monochromator | Rint = 0.059 |
Detector resolution: 10 pixels mm-1 | θmax = 13.5°, θmin = 0.9° |
oscillation method, ω scans | h = −16→16 |
Absorption correction: multi-scan (PLATON; Spek, 2003) | k = −18→18 |
Tmin = 0.962, Tmax = 0.994 | l = −25→25 |
24479 measured reflections | |
Refinement top
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)] = 0.056 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.127 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0363P)2 + 4.6215P] where P = (Fo2 + 2Fc2)/3 |
13149 reflections | (Δ/σ)max = 0.001 |
640 parameters | Δρmax = 1.27 e Å−3 |
0 restraints | Δρmin = −0.78 e Å−3 |
Special details top
Geometry. All e.s.d.'s 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 >
2σ(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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C1 | 0.7936 (3) | 0.6582 (3) | 0.10921 (19) | 0.0251 (7) | |
H1 | 0.8291 | 0.7224 | 0.0871 | 0.030* | |
C2 | 0.7077 (3) | 0.5571 (3) | 0.0611 (2) | 0.0275 (7) | |
C3 | 0.6551 (3) | 0.4632 (3) | 0.0922 (2) | 0.0310 (8) | |
H3 | 0.5967 | 0.3946 | 0.0606 | 0.037* | |
C4 | 0.6889 (3) | 0.4703 (3) | 0.1716 (2) | 0.0279 (7) | |
C5 | 0.6399 (3) | 0.3775 (3) | 0.2099 (2) | 0.0349 (8) | |
H5 | 0.5812 | 0.3068 | 0.1811 | 0.042* | |
C6 | 0.6761 (4) | 0.3893 (3) | 0.2864 (2) | 0.0344 (8) | |
H6 | 0.6401 | 0.3272 | 0.3106 | 0.041* | |
C7 | 0.7672 (3) | 0.4931 (3) | 0.3316 (2) | 0.0268 (7) | |
C8 | 0.8111 (3) | 0.5094 (3) | 0.4105 (2) | 0.0311 (8) | |
H8 | 0.7790 | 0.4500 | 0.4376 | 0.037* | |
C9 | 0.9008 (3) | 0.6121 (3) | 0.4482 (2) | 0.0282 (7) | |
C10 | 0.9453 (3) | 0.6991 (3) | 0.40672 (19) | 0.0246 (6) | |
H10 | 1.0080 | 0.7696 | 0.4330 | 0.030* | |
C11 | 0.7755 (3) | 0.5729 (3) | 0.21487 (19) | 0.0224 (6) | |
C12 | 0.8147 (3) | 0.5842 (3) | 0.2950 (2) | 0.0241 (6) | |
C13 | 0.6802 (3) | 0.5571 (3) | −0.0190 (2) | 0.0325 (8) | |
C14 | 0.6606 (3) | 0.5608 (3) | −0.0853 (2) | 0.0322 (8) | |
C15 | 0.6386 (3) | 0.5629 (3) | −0.1657 (2) | 0.0292 (7) | |
C16 | 0.5571 (3) | 0.4680 (3) | −0.2180 (2) | 0.0292 (7) | |
H16 | 0.5116 | 0.4015 | −0.2003 | 0.035* | |
C17 | 0.5412 (4) | 0.4692 (4) | −0.2960 (2) | 0.0358 (8) | |
H17 | 0.4856 | 0.4030 | −0.3312 | 0.043* | |
C18 | 0.6048 (4) | 0.5650 (4) | −0.3235 (2) | 0.0413 (9) | |
C19 | 0.6838 (5) | 0.6600 (4) | −0.2703 (3) | 0.0540 (12) | |
H19 | 0.7276 | 0.7269 | −0.2880 | 0.065* | |
C20 | 0.7011 (4) | 0.6607 (4) | −0.1926 (3) | 0.0479 (11) | |
H20 | 0.7554 | 0.7275 | −0.1575 | 0.058* | |
C21 | 0.5887 (6) | 0.5662 (5) | −0.4082 (3) | 0.0636 (14) | |
H21A | 0.5382 | 0.4900 | −0.4372 | 0.095* | |
H21B | 0.6737 | 0.5942 | −0.4247 | 0.095* | |
H21C | 0.5437 | 0.6154 | −0.4178 | 0.095* | |
C22 | 0.9510 (4) | 0.6350 (3) | 0.5288 (2) | 0.0313 (8) | |
C23 | 0.9904 (4) | 0.6561 (3) | 0.5958 (2) | 0.0331 (8) | |
C24 | 1.0348 (4) | 0.6782 (3) | 0.6768 (2) | 0.0318 (8) | |
C25 | 0.9723 (4) | 0.6036 (4) | 0.7217 (2) | 0.0385 (9) | |
H25 | 0.8993 | 0.5377 | 0.6987 | 0.046* | |
C26 | 1.0155 (4) | 0.6246 (4) | 0.8002 (2) | 0.0431 (10) | |
H26 | 0.9722 | 0.5718 | 0.8301 | 0.052* | |
C27 | 1.1197 (4) | 0.7202 (4) | 0.8357 (2) | 0.0409 (9) | |
C28 | 1.1819 (4) | 0.7955 (4) | 0.7912 (3) | 0.0456 (10) | |
H28 | 1.2537 | 0.8622 | 0.8147 | 0.055* | |
C29 | 1.1410 (4) | 0.7751 (4) | 0.7126 (3) | 0.0411 (9) | |
H29 | 1.1855 | 0.8275 | 0.6828 | 0.049* | |
C30 | 1.1652 (5) | 0.7409 (5) | 0.9211 (3) | 0.0580 (14) | |
H30A | 1.0972 | 0.7483 | 0.9499 | 0.087* | |
H30B | 1.2428 | 0.8101 | 0.9360 | 0.087* | |
H30C | 1.1851 | 0.6777 | 0.9330 | 0.087* | |
C31 | 0.6982 (3) | 0.8209 (3) | 0.2811 (2) | 0.0313 (8) | |
H31 | 0.6634 | 0.7584 | 0.2393 | 0.038* | |
C32 | 0.6158 (4) | 0.8622 (4) | 0.3152 (2) | 0.0374 (9) | |
H32 | 0.5256 | 0.8278 | 0.2978 | 0.045* | |
C33 | 0.6650 (4) | 0.9537 (4) | 0.3748 (2) | 0.0393 (9) | |
H33 | 0.6094 | 0.9830 | 0.3996 | 0.047* | |
C34 | 0.7963 (4) | 1.0025 (3) | 0.3981 (2) | 0.0352 (8) | |
H34 | 0.8325 | 1.0668 | 0.4385 | 0.042* | |
C35 | 0.8751 (3) | 0.9571 (3) | 0.36199 (18) | 0.0249 (6) | |
C36 | 1.0157 (3) | 1.0015 (3) | 0.38292 (19) | 0.0263 (7) | |
C37 | 1.0875 (4) | 1.1007 (3) | 0.4341 (2) | 0.0410 (9) | |
H37 | 1.0464 | 1.1463 | 0.4576 | 0.049* | |
C38 | 1.2200 (4) | 1.1334 (4) | 0.4508 (2) | 0.0483 (11) | |
H38 | 1.2705 | 1.2015 | 0.4858 | 0.058* | |
C39 | 1.2768 (4) | 1.0664 (4) | 0.4162 (2) | 0.0446 (10) | |
H39 | 1.3672 | 1.0866 | 0.4275 | 0.054* | |
C40 | 1.2020 (3) | 0.9701 (3) | 0.3650 (2) | 0.0340 (8) | |
H40 | 1.2424 | 0.9244 | 0.3408 | 0.041* | |
C41 | 1.1357 (3) | 0.6816 (3) | 0.2424 (2) | 0.0328 (8) | |
H41 | 1.0972 | 0.6440 | 0.2812 | 0.039* | |
C42 | 1.2278 (4) | 0.6526 (4) | 0.2094 (3) | 0.0400 (9) | |
H42 | 1.2521 | 0.5961 | 0.2252 | 0.048* | |
C43 | 1.2841 (4) | 0.7066 (4) | 0.1533 (2) | 0.0406 (10) | |
H43 | 1.3478 | 0.6876 | 0.1296 | 0.049* | |
C44 | 1.2474 (4) | 0.7885 (4) | 0.1317 (2) | 0.0352 (8) | |
H44 | 1.2858 | 0.8267 | 0.0931 | 0.042* | |
C45 | 1.1541 (3) | 0.8146 (3) | 0.16664 (19) | 0.0255 (7) | |
C46 | 1.1100 (3) | 0.9014 (3) | 0.14876 (19) | 0.0258 (7) | |
C47 | 1.1607 (4) | 0.9703 (3) | 0.0979 (2) | 0.0342 (8) | |
H47 | 1.2286 | 0.9631 | 0.0721 | 0.041* | |
C48 | 1.1121 (4) | 1.0494 (4) | 0.0849 (2) | 0.0370 (9) | |
H48 | 1.1451 | 1.0967 | 0.0497 | 0.044* | |
C49 | 1.0151 (4) | 1.0589 (3) | 0.1238 (2) | 0.0366 (8) | |
H49 | 0.9808 | 1.1134 | 0.1161 | 0.044* | |
C50 | 0.9681 (3) | 0.9885 (3) | 0.1740 (2) | 0.0292 (7) | |
H50 | 0.9015 | 0.9962 | 0.2009 | 0.035* | |
N1 | 0.8271 (2) | 0.6674 (2) | 0.18446 (16) | 0.0216 (5) | |
N2 | 0.9032 (2) | 0.6868 (2) | 0.33198 (15) | 0.0201 (5) | |
N3 | 0.8257 (2) | 0.8654 (2) | 0.30448 (15) | 0.0209 (5) | |
N4 | 1.0729 (3) | 0.9369 (2) | 0.34732 (15) | 0.0236 (6) | |
N5 | 1.0978 (2) | 0.7608 (2) | 0.22206 (16) | 0.0232 (6) | |
N6 | 1.0125 (2) | 0.9094 (2) | 0.18654 (15) | 0.0218 (5) | |
Ru1 | 0.95586 (2) | 0.80431 (2) | 0.262979 (14) | 0.01810 (6) | |
F1 | 0.4604 (3) | 0.8446 (5) | 0.0315 (3) | 0.124 (2) | |
F2 | 0.6590 (4) | 0.9744 (2) | 0.02938 (19) | 0.0729 (10) | |
F3 | 0.5922 (3) | 0.8002 (3) | −0.04020 (17) | 0.0834 (11) | |
F4 | 0.7400 (3) | 0.8539 (4) | 0.0602 (3) | 0.0953 (14) | |
F5 | 0.5469 (3) | 0.7308 (2) | 0.06838 (19) | 0.0634 (8) | |
F6 | 0.6097 (5) | 0.9022 (3) | 0.13492 (18) | 0.1074 (16) | |
P1 | 0.59971 (9) | 0.85293 (9) | 0.04765 (6) | 0.0316 (2) | |
F7 | 0.2254 (2) | 0.7957 (3) | 0.47335 (18) | 0.0623 (8) | |
F8 | 0.4386 (2) | 0.8858 (2) | 0.49884 (17) | 0.0502 (7) | |
F9 | 0.3453 (4) | 0.7396 (3) | 0.55187 (17) | 0.0768 (10) | |
F10 | 0.4674 (3) | 0.7288 (3) | 0.45881 (18) | 0.0637 (8) | |
F11 | 0.2494 (3) | 0.6346 (2) | 0.4353 (2) | 0.0770 (10) | |
F12 | 0.3462 (3) | 0.7819 (3) | 0.38131 (15) | 0.0684 (9) | |
P2 | 0.34459 (8) | 0.76007 (8) | 0.46645 (6) | 0.02821 (19) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0202 (14) | 0.0330 (17) | 0.0265 (15) | 0.0163 (13) | 0.0038 (12) | 0.0031 (14) |
C2 | 0.0215 (14) | 0.0324 (18) | 0.0307 (17) | 0.0175 (14) | 0.0001 (13) | −0.0039 (15) |
C3 | 0.0230 (15) | 0.0295 (18) | 0.0370 (18) | 0.0139 (14) | −0.0011 (14) | −0.0098 (16) |
C4 | 0.0197 (14) | 0.0280 (17) | 0.0373 (18) | 0.0135 (13) | 0.0050 (13) | −0.0008 (15) |
C5 | 0.0287 (17) | 0.0229 (16) | 0.051 (2) | 0.0105 (14) | 0.0095 (16) | −0.0013 (17) |
C6 | 0.0323 (18) | 0.0247 (17) | 0.049 (2) | 0.0127 (15) | 0.0139 (17) | 0.0088 (17) |
C7 | 0.0242 (15) | 0.0255 (16) | 0.0378 (18) | 0.0147 (13) | 0.0120 (14) | 0.0099 (15) |
C8 | 0.0293 (17) | 0.0341 (19) | 0.041 (2) | 0.0192 (15) | 0.0168 (15) | 0.0174 (17) |
C9 | 0.0258 (15) | 0.0362 (19) | 0.0305 (17) | 0.0180 (14) | 0.0084 (13) | 0.0122 (15) |
C10 | 0.0204 (14) | 0.0328 (17) | 0.0250 (15) | 0.0132 (13) | 0.0070 (12) | 0.0092 (14) |
C11 | 0.0173 (13) | 0.0265 (16) | 0.0287 (16) | 0.0145 (12) | 0.0062 (12) | 0.0043 (13) |
C12 | 0.0159 (13) | 0.0265 (16) | 0.0342 (17) | 0.0129 (12) | 0.0079 (12) | 0.0048 (14) |
C13 | 0.0272 (16) | 0.037 (2) | 0.0322 (18) | 0.0177 (15) | −0.0018 (14) | −0.0059 (16) |
C14 | 0.0260 (16) | 0.0344 (19) | 0.0372 (19) | 0.0175 (15) | 0.0030 (14) | −0.0037 (16) |
C15 | 0.0253 (15) | 0.0325 (18) | 0.0299 (17) | 0.0141 (14) | 0.0033 (13) | −0.0006 (15) |
C16 | 0.0241 (15) | 0.0310 (18) | 0.0353 (18) | 0.0168 (14) | 0.0011 (14) | 0.0009 (15) |
C17 | 0.0382 (19) | 0.041 (2) | 0.0300 (18) | 0.0236 (17) | −0.0039 (15) | −0.0027 (17) |
C18 | 0.044 (2) | 0.056 (3) | 0.034 (2) | 0.029 (2) | 0.0081 (17) | 0.010 (2) |
C19 | 0.050 (3) | 0.052 (3) | 0.054 (3) | 0.008 (2) | 0.015 (2) | 0.018 (2) |
C20 | 0.041 (2) | 0.043 (2) | 0.047 (2) | 0.0051 (19) | 0.0021 (19) | 0.001 (2) |
C21 | 0.086 (4) | 0.077 (4) | 0.040 (2) | 0.042 (3) | 0.013 (3) | 0.015 (3) |
C22 | 0.0319 (17) | 0.0351 (19) | 0.0360 (19) | 0.0184 (16) | 0.0115 (15) | 0.0156 (17) |
C23 | 0.0364 (19) | 0.038 (2) | 0.0362 (19) | 0.0231 (17) | 0.0115 (16) | 0.0150 (17) |
C24 | 0.0356 (18) | 0.038 (2) | 0.0324 (18) | 0.0242 (16) | 0.0058 (15) | 0.0105 (16) |
C25 | 0.041 (2) | 0.041 (2) | 0.0331 (19) | 0.0154 (18) | 0.0032 (16) | 0.0087 (18) |
C26 | 0.051 (2) | 0.047 (2) | 0.033 (2) | 0.019 (2) | 0.0074 (18) | 0.0103 (19) |
C27 | 0.049 (2) | 0.043 (2) | 0.038 (2) | 0.031 (2) | −0.0007 (18) | 0.0010 (19) |
C28 | 0.042 (2) | 0.036 (2) | 0.058 (3) | 0.0179 (18) | −0.006 (2) | 0.005 (2) |
C29 | 0.040 (2) | 0.038 (2) | 0.051 (2) | 0.0186 (18) | 0.0045 (18) | 0.017 (2) |
C30 | 0.077 (3) | 0.060 (3) | 0.041 (2) | 0.044 (3) | −0.013 (2) | −0.007 (2) |
C31 | 0.0197 (15) | 0.0333 (18) | 0.0405 (19) | 0.0106 (14) | 0.0103 (14) | 0.0024 (16) |
C32 | 0.0254 (17) | 0.047 (2) | 0.052 (2) | 0.0224 (17) | 0.0188 (16) | 0.016 (2) |
C33 | 0.048 (2) | 0.052 (2) | 0.039 (2) | 0.035 (2) | 0.0272 (19) | 0.0196 (19) |
C34 | 0.052 (2) | 0.038 (2) | 0.0287 (17) | 0.0291 (19) | 0.0152 (17) | 0.0104 (17) |
C35 | 0.0320 (16) | 0.0255 (16) | 0.0208 (14) | 0.0141 (14) | 0.0074 (13) | 0.0064 (13) |
C36 | 0.0315 (16) | 0.0246 (16) | 0.0203 (14) | 0.0076 (13) | 0.0011 (13) | 0.0071 (13) |
C37 | 0.054 (2) | 0.031 (2) | 0.0319 (19) | 0.0120 (18) | 0.0005 (18) | 0.0024 (17) |
C38 | 0.052 (3) | 0.035 (2) | 0.034 (2) | −0.0048 (19) | −0.0138 (18) | 0.0043 (19) |
C39 | 0.033 (2) | 0.047 (3) | 0.037 (2) | −0.0022 (17) | −0.0084 (16) | 0.011 (2) |
C40 | 0.0187 (15) | 0.044 (2) | 0.0310 (18) | 0.0030 (14) | −0.0015 (13) | 0.0099 (17) |
C41 | 0.0220 (15) | 0.043 (2) | 0.043 (2) | 0.0200 (15) | 0.0100 (15) | 0.0145 (18) |
C42 | 0.0267 (17) | 0.050 (2) | 0.054 (2) | 0.0256 (18) | 0.0085 (17) | 0.013 (2) |
C43 | 0.0295 (18) | 0.058 (3) | 0.045 (2) | 0.0292 (19) | 0.0128 (17) | 0.006 (2) |
C44 | 0.0279 (17) | 0.052 (2) | 0.0301 (18) | 0.0186 (17) | 0.0138 (14) | 0.0082 (18) |
C45 | 0.0169 (13) | 0.0342 (18) | 0.0269 (16) | 0.0110 (13) | 0.0059 (12) | 0.0061 (14) |
C46 | 0.0192 (14) | 0.0325 (18) | 0.0247 (15) | 0.0089 (13) | 0.0051 (12) | 0.0047 (14) |
C47 | 0.0307 (18) | 0.039 (2) | 0.0328 (18) | 0.0115 (16) | 0.0143 (15) | 0.0080 (17) |
C48 | 0.040 (2) | 0.039 (2) | 0.0330 (19) | 0.0119 (17) | 0.0120 (16) | 0.0138 (18) |
C49 | 0.046 (2) | 0.039 (2) | 0.036 (2) | 0.0253 (18) | 0.0099 (17) | 0.0153 (18) |
C50 | 0.0303 (17) | 0.0328 (18) | 0.0309 (17) | 0.0166 (15) | 0.0106 (14) | 0.0114 (15) |
N1 | 0.0145 (11) | 0.0249 (13) | 0.0274 (13) | 0.0110 (10) | 0.0036 (10) | 0.0015 (11) |
N2 | 0.0117 (10) | 0.0257 (13) | 0.0270 (13) | 0.0110 (10) | 0.0049 (10) | 0.0060 (11) |
N3 | 0.0197 (12) | 0.0257 (13) | 0.0225 (12) | 0.0122 (11) | 0.0092 (10) | 0.0081 (11) |
N4 | 0.0203 (12) | 0.0258 (14) | 0.0208 (12) | 0.0041 (11) | 0.0008 (10) | 0.0067 (11) |
N5 | 0.0147 (11) | 0.0305 (14) | 0.0279 (14) | 0.0119 (11) | 0.0045 (10) | 0.0069 (12) |
N6 | 0.0163 (11) | 0.0268 (14) | 0.0214 (12) | 0.0080 (10) | 0.0038 (10) | 0.0026 (11) |
Ru1 | 0.01125 (9) | 0.02360 (11) | 0.02074 (11) | 0.00803 (8) | 0.00315 (7) | 0.00449 (9) |
F1 | 0.054 (2) | 0.240 (6) | 0.155 (4) | 0.091 (3) | 0.067 (2) | 0.145 (4) |
F2 | 0.121 (3) | 0.0482 (17) | 0.077 (2) | 0.0446 (19) | 0.062 (2) | 0.0352 (17) |
F3 | 0.090 (2) | 0.081 (2) | 0.0423 (16) | −0.0047 (19) | 0.0241 (16) | −0.0065 (17) |
F4 | 0.0377 (16) | 0.122 (3) | 0.144 (4) | 0.0268 (18) | 0.0136 (19) | 0.088 (3) |
F5 | 0.0670 (18) | 0.0409 (15) | 0.080 (2) | 0.0106 (14) | 0.0340 (16) | 0.0186 (16) |
F6 | 0.208 (5) | 0.052 (2) | 0.0365 (16) | 0.018 (3) | 0.043 (2) | 0.0069 (16) |
P1 | 0.0270 (4) | 0.0350 (5) | 0.0319 (5) | 0.0099 (4) | 0.0066 (4) | 0.0081 (4) |
F7 | 0.0248 (12) | 0.080 (2) | 0.078 (2) | 0.0224 (13) | 0.0090 (12) | −0.0015 (17) |
F8 | 0.0302 (11) | 0.0311 (12) | 0.0791 (19) | 0.0042 (10) | 0.0053 (12) | 0.0028 (13) |
F9 | 0.101 (3) | 0.075 (2) | 0.0428 (16) | 0.0134 (19) | 0.0076 (16) | 0.0318 (17) |
F10 | 0.0497 (15) | 0.0638 (19) | 0.082 (2) | 0.0397 (15) | −0.0093 (15) | −0.0080 (17) |
F11 | 0.0642 (19) | 0.0391 (16) | 0.091 (2) | −0.0090 (14) | 0.0002 (17) | −0.0144 (17) |
F12 | 0.0521 (16) | 0.125 (3) | 0.0370 (14) | 0.0367 (18) | 0.0144 (12) | 0.0296 (17) |
P2 | 0.0209 (4) | 0.0280 (5) | 0.0315 (5) | 0.0056 (3) | 0.0007 (3) | 0.0050 (4) |
Geometric parameters (Å, º) top
C1—N1 | 1.334 (4) | C31—H31 | 0.95 |
C1—C2 | 1.410 (5) | C32—C33 | 1.373 (6) |
C1—H1 | 0.95 | C32—H32 | 0.95 |
C2—C3 | 1.376 (5) | C33—C34 | 1.377 (6) |
C2—C13 | 1.431 (5) | C33—H33 | 0.95 |
C3—C4 | 1.411 (5) | C34—C35 | 1.384 (5) |
C3—H3 | 0.95 | C34—H34 | 0.95 |
C4—C11 | 1.393 (5) | C35—N3 | 1.352 (4) |
C4—C5 | 1.437 (5) | C35—C36 | 1.468 (5) |
C5—C6 | 1.355 (6) | C36—N4 | 1.353 (4) |
C5—H5 | 0.95 | C36—C37 | 1.381 (5) |
C6—C7 | 1.431 (5) | C37—C38 | 1.387 (6) |
C6—H6 | 0.95 | C37—H37 | 0.95 |
C7—C12 | 1.399 (5) | C38—C39 | 1.368 (7) |
C7—C8 | 1.405 (5) | C38—H38 | 0.95 |
C8—C9 | 1.374 (5) | C39—C40 | 1.365 (6) |
C8—H8 | 0.95 | C39—H39 | 0.95 |
C9—C10 | 1.411 (5) | C40—N4 | 1.352 (4) |
C9—C22 | 1.438 (5) | C40—H40 | 0.95 |
C10—N2 | 1.338 (4) | C41—N5 | 1.343 (5) |
C10—H10 | 0.95 | C41—C42 | 1.372 (5) |
C11—N1 | 1.374 (4) | C41—H41 | 0.95 |
C11—C12 | 1.423 (5) | C42—C43 | 1.373 (6) |
C12—N2 | 1.366 (4) | C42—H42 | 0.95 |
C13—C14 | 1.191 (5) | C43—C44 | 1.376 (6) |
C14—C15 | 1.436 (5) | C43—H43 | 0.95 |
C15—C16 | 1.383 (5) | C44—C45 | 1.383 (4) |
C15—C20 | 1.394 (6) | C44—H44 | 0.95 |
C16—C17 | 1.386 (5) | C45—N5 | 1.362 (4) |
C16—H16 | 0.95 | C45—C46 | 1.463 (5) |
C17—C18 | 1.381 (6) | C46—N6 | 1.361 (4) |
C17—H17 | 0.95 | C46—C47 | 1.382 (5) |
C18—C19 | 1.385 (7) | C47—C48 | 1.378 (6) |
C18—C21 | 1.503 (6) | C47—H47 | 0.95 |
C19—C20 | 1.376 (7) | C48—C49 | 1.372 (5) |
C19—H19 | 0.95 | C48—H48 | 0.95 |
C20—H20 | 0.95 | C49—C50 | 1.377 (5) |
C21—H21A | 0.98 | C49—H49 | 0.95 |
C21—H21B | 0.98 | C50—N6 | 1.345 (4) |
C21—H21C | 0.98 | C50—H50 | 0.95 |
C22—C23 | 1.188 (5) | N1—Ru1 | 2.061 (3) |
C23—C24 | 1.432 (5) | N2—Ru1 | 2.061 (3) |
C24—C25 | 1.383 (6) | N3—Ru1 | 2.049 (2) |
C24—C29 | 1.398 (6) | N4—Ru1 | 2.046 (3) |
C25—C26 | 1.389 (6) | N5—Ru1 | 2.037 (2) |
C25—H25 | 0.95 | N6—Ru1 | 2.053 (3) |
C26—C27 | 1.378 (6) | F1—P1 | 1.536 (3) |
C26—H26 | 0.95 | F2—P1 | 1.578 (3) |
C27—C28 | 1.383 (7) | F3—P1 | 1.587 (3) |
C27—C30 | 1.512 (6) | F4—P1 | 1.575 (3) |
C28—C29 | 1.387 (6) | F5—P1 | 1.600 (3) |
C28—H28 | 0.95 | F6—P1 | 1.562 (3) |
C29—H29 | 0.95 | F7—P2 | 1.585 (3) |
C30—H30A | 0.98 | F8—P2 | 1.576 (2) |
C30—H30B | 0.98 | F9—P2 | 1.581 (3) |
C30—H30C | 0.98 | F10—P2 | 1.593 (3) |
C31—N3 | 1.339 (4) | F11—P2 | 1.574 (3) |
C31—C32 | 1.372 (5) | F12—P2 | 1.582 (3) |
| | | |
N1—C1—C2 | 122.9 (3) | C36—C37—C38 | 119.5 (4) |
N1—C1—H1 | 118.6 | C36—C37—H37 | 120.3 |
C2—C1—H1 | 118.6 | C38—C37—H37 | 120.3 |
C3—C2—C1 | 119.4 (3) | C39—C38—C37 | 119.1 (4) |
C3—C2—C13 | 122.8 (3) | C39—C38—H38 | 120.4 |
C1—C2—C13 | 117.8 (4) | C37—C38—H38 | 120.4 |
C2—C3—C4 | 119.1 (3) | C40—C39—C38 | 119.1 (4) |
C2—C3—H3 | 120.5 | C40—C39—H39 | 120.4 |
C4—C3—H3 | 120.5 | C38—C39—H39 | 120.4 |
C11—C4—C3 | 117.9 (3) | N4—C40—C39 | 122.9 (4) |
C11—C4—C5 | 118.4 (3) | N4—C40—H40 | 118.6 |
C3—C4—C5 | 123.7 (3) | C39—C40—H40 | 118.6 |
C6—C5—C4 | 121.0 (4) | N5—C41—C42 | 122.8 (4) |
C6—C5—H5 | 119.5 | N5—C41—H41 | 118.6 |
C4—C5—H5 | 119.5 | C42—C41—H41 | 118.6 |
C5—C6—C7 | 121.5 (4) | C41—C42—C43 | 119.0 (4) |
C5—C6—H6 | 119.2 | C41—C42—H42 | 120.5 |
C7—C6—H6 | 119.2 | C43—C42—H42 | 120.5 |
C12—C7—C8 | 118.1 (3) | C42—C43—C44 | 119.4 (3) |
C12—C7—C6 | 117.9 (3) | C42—C43—H43 | 120.3 |
C8—C7—C6 | 124.0 (3) | C44—C43—H43 | 120.3 |
C9—C8—C7 | 119.3 (3) | C43—C44—C45 | 119.5 (4) |
C9—C8—H8 | 120.3 | C43—C44—H44 | 120.3 |
C7—C8—H8 | 120.3 | C45—C44—H44 | 120.3 |
C8—C9—C10 | 119.0 (3) | N5—C45—C44 | 121.2 (3) |
C8—C9—C22 | 122.6 (3) | N5—C45—C46 | 115.1 (3) |
C10—C9—C22 | 118.4 (3) | C44—C45—C46 | 123.7 (3) |
N2—C10—C9 | 123.0 (3) | N6—C46—C47 | 121.7 (3) |
N2—C10—H10 | 118.5 | N6—C46—C45 | 114.3 (3) |
C9—C10—H10 | 118.5 | C47—C46—C45 | 124.1 (3) |
N1—C11—C4 | 123.3 (3) | C48—C47—C46 | 119.6 (3) |
N1—C11—C12 | 116.4 (3) | C48—C47—H47 | 120.2 |
C4—C11—C12 | 120.3 (3) | C46—C47—H47 | 120.2 |
N2—C12—C7 | 123.0 (3) | C49—C48—C47 | 119.0 (4) |
N2—C12—C11 | 116.1 (3) | C49—C48—H48 | 120.5 |
C7—C12—C11 | 120.9 (3) | C47—C48—H48 | 120.5 |
C14—C13—C2 | 177.7 (5) | C48—C49—C50 | 119.3 (4) |
C13—C14—C15 | 178.4 (4) | C48—C49—H49 | 120.4 |
C16—C15—C20 | 118.7 (4) | C50—C49—H49 | 120.4 |
C16—C15—C14 | 121.0 (4) | N6—C50—C49 | 122.8 (3) |
C20—C15—C14 | 120.3 (4) | N6—C50—H50 | 118.6 |
C15—C16—C17 | 120.7 (4) | C49—C50—H50 | 118.6 |
C15—C16—H16 | 119.7 | C1—N1—C11 | 117.4 (3) |
C17—C16—H16 | 119.7 | C1—N1—Ru1 | 128.7 (2) |
C18—C17—C16 | 121.1 (4) | C11—N1—Ru1 | 113.8 (2) |
C18—C17—H17 | 119.5 | C10—N2—C12 | 117.5 (3) |
C16—C17—H17 | 119.5 | C10—N2—Ru1 | 128.2 (2) |
C17—C18—C19 | 117.6 (4) | C12—N2—Ru1 | 114.3 (2) |
C17—C18—C21 | 121.2 (4) | C31—N3—C35 | 118.5 (3) |
C19—C18—C21 | 121.1 (5) | C31—N3—Ru1 | 125.8 (2) |
C20—C19—C18 | 122.2 (5) | C35—N3—Ru1 | 115.7 (2) |
C20—C19—H19 | 118.9 | C40—N4—C36 | 118.2 (3) |
C18—C19—H19 | 118.9 | C40—N4—Ru1 | 125.6 (3) |
C19—C20—C15 | 119.7 (4) | C36—N4—Ru1 | 115.8 (2) |
C19—C20—H20 | 120.2 | C41—N5—C45 | 118.2 (3) |
C15—C20—H20 | 120.2 | C41—N5—Ru1 | 126.0 (2) |
C18—C21—H21A | 109.5 | C45—N5—Ru1 | 115.8 (2) |
C18—C21—H21B | 109.5 | C50—N6—C46 | 117.8 (3) |
H21A—C21—H21B | 109.5 | C50—N6—Ru1 | 126.4 (2) |
C18—C21—H21C | 109.5 | C46—N6—Ru1 | 115.7 (2) |
H21A—C21—H21C | 109.5 | N5—Ru1—N4 | 96.83 (11) |
H21B—C21—H21C | 109.5 | N5—Ru1—N3 | 173.92 (11) |
C23—C22—C9 | 177.9 (4) | N4—Ru1—N3 | 78.78 (11) |
C22—C23—C24 | 178.2 (5) | N5—Ru1—N6 | 79.00 (11) |
C25—C24—C29 | 118.3 (4) | N4—Ru1—N6 | 86.83 (11) |
C25—C24—C23 | 120.3 (4) | N3—Ru1—N6 | 96.45 (10) |
C29—C24—C23 | 121.4 (4) | N5—Ru1—N2 | 96.06 (10) |
C24—C25—C26 | 120.4 (4) | N4—Ru1—N2 | 97.08 (11) |
C24—C25—H25 | 119.8 | N3—Ru1—N2 | 88.71 (10) |
C26—C25—H25 | 119.8 | N6—Ru1—N2 | 174.07 (10) |
C27—C26—C25 | 121.4 (4) | N5—Ru1—N1 | 86.89 (10) |
C27—C26—H26 | 119.3 | N4—Ru1—N1 | 175.19 (11) |
C25—C26—H26 | 119.3 | N3—Ru1—N1 | 97.72 (10) |
C26—C27—C28 | 118.5 (4) | N6—Ru1—N1 | 96.90 (11) |
C26—C27—C30 | 120.4 (4) | N2—Ru1—N1 | 79.44 (11) |
C28—C27—C30 | 121.1 (4) | F1—P1—F6 | 91.5 (3) |
C27—C28—C29 | 120.8 (4) | F1—P1—F4 | 176.2 (3) |
C27—C28—H28 | 119.6 | F6—P1—F4 | 91.6 (3) |
C29—C28—H28 | 119.6 | F1—P1—F2 | 93.4 (2) |
C28—C29—C24 | 120.6 (4) | F6—P1—F2 | 91.34 (18) |
C28—C29—H29 | 119.7 | F4—P1—F2 | 88.80 (19) |
C24—C29—H29 | 119.7 | F1—P1—F3 | 90.1 (2) |
C27—C30—H30A | 109.5 | F6—P1—F3 | 178.0 (2) |
C27—C30—H30B | 109.5 | F4—P1—F3 | 86.8 (2) |
H30A—C30—H30B | 109.5 | F2—P1—F3 | 89.92 (19) |
C27—C30—H30C | 109.5 | F1—P1—F5 | 89.5 (2) |
H30A—C30—H30C | 109.5 | F6—P1—F5 | 87.73 (18) |
H30B—C30—H30C | 109.5 | F4—P1—F5 | 88.39 (18) |
N3—C31—C32 | 122.5 (4) | F2—P1—F5 | 177.0 (2) |
N3—C31—H31 | 118.7 | F3—P1—F5 | 90.94 (19) |
C32—C31—H31 | 118.7 | F11—P2—F8 | 179.03 (18) |
C31—C32—C33 | 119.3 (4) | F11—P2—F9 | 90.3 (2) |
C31—C32—H32 | 120.3 | F8—P2—F9 | 88.92 (17) |
C33—C32—H32 | 120.3 | F11—P2—F12 | 90.4 (2) |
C32—C33—C34 | 118.9 (3) | F8—P2—F12 | 90.35 (18) |
C32—C33—H33 | 120.5 | F9—P2—F12 | 179.1 (2) |
C34—C33—H33 | 120.5 | F11—P2—F7 | 89.89 (18) |
C33—C34—C35 | 119.4 (4) | F8—P2—F7 | 89.49 (15) |
C33—C34—H34 | 120.3 | F9—P2—F7 | 90.55 (19) |
C35—C34—H34 | 120.3 | F12—P2—F7 | 89.96 (17) |
N3—C35—C34 | 121.3 (3) | F11—P2—F10 | 91.93 (18) |
N3—C35—C36 | 114.8 (3) | F8—P2—F10 | 88.70 (15) |
C34—C35—C36 | 123.9 (3) | F9—P2—F10 | 90.59 (19) |
N4—C36—C37 | 121.1 (3) | F12—P2—F10 | 88.88 (17) |
N4—C36—C35 | 114.4 (3) | F7—P2—F10 | 177.84 (18) |
C37—C36—C35 | 124.4 (3) | | |
| | | |
N1—C1—C2—C3 | 0.2 (5) | C4—C11—N1—Ru1 | −178.4 (2) |
N1—C1—C2—C13 | −179.3 (3) | C12—C11—N1—Ru1 | 1.9 (3) |
C1—C2—C3—C4 | −0.4 (4) | C9—C10—N2—C12 | −1.1 (4) |
C13—C2—C3—C4 | 179.1 (3) | C9—C10—N2—Ru1 | 179.4 (2) |
C2—C3—C4—C11 | −0.4 (4) | C7—C12—N2—C10 | 0.0 (4) |
C2—C3—C4—C5 | −179.9 (3) | C11—C12—N2—C10 | −177.8 (3) |
C11—C4—C5—C6 | 0.4 (5) | C7—C12—N2—Ru1 | 179.6 (2) |
C3—C4—C5—C6 | 179.9 (3) | C11—C12—N2—Ru1 | 1.8 (3) |
C4—C5—C6—C7 | −2.0 (5) | C32—C31—N3—C35 | −2.6 (5) |
C5—C6—C7—C12 | 2.4 (5) | C32—C31—N3—Ru1 | 175.5 (3) |
C5—C6—C7—C8 | −178.1 (3) | C34—C35—N3—C31 | 2.1 (5) |
C12—C7—C8—C9 | −1.8 (5) | C36—C35—N3—C31 | −178.9 (3) |
C6—C7—C8—C9 | 178.7 (3) | C34—C35—N3—Ru1 | −176.1 (3) |
C7—C8—C9—C10 | 0.8 (5) | C36—C35—N3—Ru1 | 2.8 (4) |
C7—C8—C9—C22 | −179.6 (3) | C39—C40—N4—C36 | −1.0 (5) |
C8—C9—C10—N2 | 0.7 (5) | C39—C40—N4—Ru1 | 172.7 (3) |
C22—C9—C10—N2 | −178.9 (3) | C37—C36—N4—C40 | 2.2 (5) |
C3—C4—C11—N1 | 1.3 (4) | C35—C36—N4—C40 | −178.2 (3) |
C5—C4—C11—N1 | −179.1 (3) | C37—C36—N4—Ru1 | −172.1 (3) |
C3—C4—C11—C12 | −178.9 (3) | C35—C36—N4—Ru1 | 7.6 (4) |
C5—C4—C11—C12 | 0.6 (4) | C42—C41—N5—C45 | −0.4 (6) |
C8—C7—C12—N2 | 1.4 (4) | C42—C41—N5—Ru1 | 176.5 (3) |
C6—C7—C12—N2 | −179.1 (3) | C44—C45—N5—C41 | 0.3 (5) |
C8—C7—C12—C11 | 179.1 (3) | C46—C45—N5—C41 | −178.7 (3) |
C6—C7—C12—C11 | −1.4 (4) | C44—C45—N5—Ru1 | −176.9 (3) |
N1—C11—C12—N2 | −2.5 (4) | C46—C45—N5—Ru1 | 4.1 (4) |
C4—C11—C12—N2 | 177.8 (3) | C49—C50—N6—C46 | 1.5 (5) |
N1—C11—C12—C7 | 179.7 (3) | C49—C50—N6—Ru1 | 177.2 (3) |
C4—C11—C12—C7 | −0.1 (4) | C47—C46—N6—C50 | −1.3 (5) |
C20—C15—C16—C17 | 2.0 (5) | C45—C46—N6—C50 | 179.0 (3) |
C14—C15—C16—C17 | −176.8 (3) | C47—C46—N6—Ru1 | −177.5 (3) |
C15—C16—C17—C18 | −0.7 (5) | C45—C46—N6—Ru1 | 2.7 (4) |
C16—C17—C18—C19 | −0.6 (6) | C41—N5—Ru1—N4 | 95.6 (3) |
C16—C17—C18—C21 | 179.4 (4) | C45—N5—Ru1—N4 | −87.4 (2) |
C17—C18—C19—C20 | 0.7 (7) | C41—N5—Ru1—N6 | −179.0 (3) |
C21—C18—C19—C20 | −179.4 (5) | C45—N5—Ru1—N6 | −2.0 (2) |
C18—C19—C20—C15 | 0.6 (7) | C41—N5—Ru1—N2 | −2.3 (3) |
C16—C15—C20—C19 | −2.0 (6) | C45—N5—Ru1—N2 | 174.7 (2) |
C14—C15—C20—C19 | 176.9 (4) | C41—N5—Ru1—N1 | −81.3 (3) |
C29—C24—C25—C26 | −0.7 (6) | C45—N5—Ru1—N1 | 95.6 (2) |
C23—C24—C25—C26 | 179.7 (4) | C40—N4—Ru1—N5 | −2.8 (3) |
C24—C25—C26—C27 | 1.0 (6) | C36—N4—Ru1—N5 | 171.0 (2) |
C25—C26—C27—C28 | −0.4 (6) | C40—N4—Ru1—N3 | −178.5 (3) |
C25—C26—C27—C30 | −179.8 (4) | C36—N4—Ru1—N3 | −4.7 (2) |
C26—C27—C28—C29 | −0.4 (6) | C40—N4—Ru1—N6 | −81.3 (3) |
C30—C27—C28—C29 | 179.0 (4) | C36—N4—Ru1—N6 | 92.5 (2) |
C27—C28—C29—C24 | 0.7 (6) | C40—N4—Ru1—N2 | 94.2 (3) |
C25—C24—C29—C28 | −0.1 (6) | C36—N4—Ru1—N2 | −92.0 (2) |
C23—C24—C29—C28 | 179.5 (4) | C31—N3—Ru1—N4 | −177.3 (3) |
N3—C31—C32—C33 | 1.1 (6) | C35—N3—Ru1—N4 | 0.8 (2) |
C31—C32—C33—C34 | 0.8 (6) | C31—N3—Ru1—N6 | 97.3 (3) |
C32—C33—C34—C35 | −1.2 (6) | C35—N3—Ru1—N6 | −84.6 (2) |
C33—C34—C35—N3 | −0.3 (5) | C31—N3—Ru1—N2 | −79.8 (3) |
C33—C34—C35—C36 | −179.1 (3) | C35—N3—Ru1—N2 | 98.3 (2) |
N3—C35—C36—N4 | −6.8 (4) | C31—N3—Ru1—N1 | −0.6 (3) |
C34—C35—C36—N4 | 172.1 (3) | C35—N3—Ru1—N1 | 177.5 (2) |
N3—C35—C36—C37 | 172.8 (3) | C50—N6—Ru1—N5 | −176.4 (3) |
C34—C35—C36—C37 | −8.2 (6) | C46—N6—Ru1—N5 | −0.5 (2) |
N4—C36—C37—C38 | −1.7 (6) | C50—N6—Ru1—N4 | −78.8 (3) |
C35—C36—C37—C38 | 178.7 (4) | C46—N6—Ru1—N4 | 97.1 (2) |
C36—C37—C38—C39 | 0.0 (6) | C50—N6—Ru1—N3 | −0.5 (3) |
C37—C38—C39—C40 | 1.1 (6) | C46—N6—Ru1—N3 | 175.4 (2) |
C38—C39—C40—N4 | −0.7 (6) | C50—N6—Ru1—N1 | 98.2 (3) |
N5—C41—C42—C43 | 0.1 (6) | C46—N6—Ru1—N1 | −86.0 (2) |
C41—C42—C43—C44 | 0.2 (6) | C10—N2—Ru1—N5 | 93.2 (3) |
C42—C43—C44—C45 | −0.2 (6) | C12—N2—Ru1—N5 | −86.3 (2) |
C43—C44—C45—N5 | 0.0 (6) | C10—N2—Ru1—N4 | −4.5 (3) |
C43—C44—C45—C46 | 178.9 (4) | C12—N2—Ru1—N4 | 176.0 (2) |
N5—C45—C46—N6 | −4.5 (4) | C10—N2—Ru1—N3 | −83.0 (3) |
C44—C45—C46—N6 | 176.5 (3) | C12—N2—Ru1—N3 | 97.5 (2) |
N5—C45—C46—C47 | 175.8 (3) | C10—N2—Ru1—N1 | 178.9 (3) |
C44—C45—C46—C47 | −3.2 (6) | C12—N2—Ru1—N1 | −0.61 (19) |
N6—C46—C47—C48 | 0.2 (6) | C1—N1—Ru1—N5 | −80.4 (3) |
C45—C46—C47—C48 | 179.9 (4) | C11—N1—Ru1—N5 | 96.1 (2) |
C46—C47—C48—C49 | 0.8 (6) | C1—N1—Ru1—N3 | 95.6 (3) |
C47—C48—C49—C50 | −0.6 (6) | C11—N1—Ru1—N3 | −87.9 (2) |
C48—C49—C50—N6 | −0.5 (6) | C1—N1—Ru1—N6 | −1.9 (3) |
C2—C1—N1—C11 | 0.7 (4) | C11—N1—Ru1—N6 | 174.57 (19) |
C2—C1—N1—Ru1 | 177.1 (2) | C1—N1—Ru1—N2 | −177.2 (3) |
C4—C11—N1—C1 | −1.5 (4) | C11—N1—Ru1—N2 | −0.70 (19) |
C12—C11—N1—C1 | 178.8 (3) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C1—H1···F4 | 0.95 | 2.38 | 3.070 (6) | 130 |
C8—H8···F9i | 0.95 | 2.40 | 3.287 (5) | 154 |
C10—H10···F7ii | 0.95 | 2.38 | 2.996 (5) | 122 |
C33—H33···F8iii | 0.95 | 2.53 | 3.403 (5) | 154 |
C34—H34···F7iii | 0.95 | 2.50 | 3.308 (5) | 142 |
C39—H39···F8iv | 0.95 | 2.33 | 3.229 (5) | 157 |
C43—H43···F5ii | 0.95 | 2.49 | 3.369 (6) | 154 |
C44—H44···F1ii | 0.95 | 2.28 | 3.046 (6) | 137 |
C47—H47···F2v | 0.95 | 2.36 | 3.152 (6) | 140 |
C48—H48···F4v | 0.95 | 2.47 | 3.343 (6) | 153 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x+1, y, z; (iii) −x+1, −y+2, −z+1; (iv) −x+2, −y+2, −z+1; (v) −x+2, −y+2, −z. |