Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806003394/hk6077sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806003394/hk6077Isup2.hkl |
CCDC reference: 601192
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- R factor = 0.030
- wR factor = 0.078
- Data-to-parameter ratio = 21.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru - C21 .. 5.20 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru - C22 .. 6.71 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe - C14 .. 6.05 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe - C15 .. 7.19 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C11 - C12 ... 1.39 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact F5 .. O3 .. 2.84 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 31.87 From the CIF: _reflns_number_total 7095 Count of symmetry unique reflns 4192 Completeness (_total/calc) 169.25% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2903 Fraction of Friedel pairs measured 0.693 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno et al., 2002); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2003).
[FeRu(C3H5)(C5H5)(C10H15)(CO)4]PF6 | F(000) = 1312 |
Mr = 655.31 | Dx = 1.784 Mg m−3 |
Monoclinic, Cc | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: C -2yc | Cell parameters from 1090 reflections |
a = 21.246 (2) Å | θ = 2–32° |
b = 8.3301 (18) Å | µ = 1.35 mm−1 |
c = 16.459 (2) Å | T = 100 K |
β = 123.109 (6)° | Block, yellow |
V = 2440.0 (7) Å3 | 0.40 × 0.20 × 0.20 mm |
Z = 4 |
Oxford Excalibur2 diffractometer | 7095 independent reflections |
Radiation source: fine-focus sealed tube | 6827 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
ω scans | θmax = 31.9°, θmin = 4.6° |
Absorption correction: multi-scan (Blessing, 1995) | h = −30→31 |
Tmin = 0.608, Tmax = 0.766 | k = −12→9 |
11813 measured reflections | l = −23→23 |
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) = 0.078 | w = 1/[σ2(Fo2) + (0.055P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.024 |
7095 reflections | Δρmax = 0.80 e Å−3 |
336 parameters | Δρmin = −0.79 e Å−3 |
2 restraints | Absolute structure: Flack (1983); 3030 Friedel Pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.007 (14) |
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 | ||
Fe | 0.613732 (19) | 0.07597 (4) | 0.71379 (2) | 0.01137 (7) | |
Ru | 0.885983 (6) | 0.04344 (2) | 0.792393 (7) | 0.01344 (5) | |
P | 0.21929 (4) | 0.03333 (7) | 0.56009 (5) | 0.01737 (12) | |
F1 | 0.15268 (14) | 0.0012 (4) | 0.45031 (19) | 0.0590 (7) | |
F2 | 0.17359 (13) | 0.1852 (3) | 0.56195 (15) | 0.0402 (5) | |
F3 | 0.26517 (12) | −0.1179 (2) | 0.55964 (17) | 0.0372 (4) | |
F4 | 0.17789 (18) | −0.0746 (4) | 0.5963 (3) | 0.0740 (10) | |
F5 | 0.28492 (19) | 0.0669 (4) | 0.66813 (19) | 0.0804 (12) | |
F6 | 0.25884 (14) | 0.1419 (3) | 0.5217 (2) | 0.0637 (8) | |
O1 | 0.55475 (13) | 0.4011 (2) | 0.68241 (17) | 0.0257 (4) | |
O2 | 0.58850 (12) | 0.0566 (2) | 0.52072 (14) | 0.0225 (4) | |
O3 | 0.87731 (11) | −0.2924 (2) | 0.85449 (15) | 0.0261 (4) | |
O4 | 0.87676 (13) | −0.0567 (3) | 0.61012 (16) | 0.0305 (5) | |
C1 | 0.55518 (14) | −0.1451 (3) | 0.67868 (19) | 0.0148 (4) | |
C2 | 0.51420 (13) | −0.0208 (3) | 0.68895 (18) | 0.0143 (4) | |
C3 | 0.55910 (14) | 0.0369 (3) | 0.78776 (18) | 0.0138 (4) | |
C4 | 0.62846 (14) | −0.0495 (3) | 0.83609 (18) | 0.0123 (4) | |
C5 | 0.62620 (13) | −0.1633 (3) | 0.76912 (17) | 0.0129 (4) | |
C6 | 0.52661 (16) | −0.2463 (3) | 0.58993 (19) | 0.0225 (5) | |
H6A | 0.4970 | −0.3329 | 0.5904 | 0.034* | |
H6B | 0.5684 | −0.2892 | 0.5895 | 0.034* | |
H6C | 0.4962 | −0.1818 | 0.5331 | 0.034* | |
C7 | 0.43571 (14) | 0.0303 (3) | 0.6122 (2) | 0.0217 (5) | |
H7A | 0.4309 | 0.0376 | 0.5509 | 0.033* | |
H7B | 0.4255 | 0.1331 | 0.6289 | 0.033* | |
H7C | 0.4006 | −0.0473 | 0.6079 | 0.033* | |
C8 | 0.53513 (15) | 0.1585 (3) | 0.83271 (19) | 0.0189 (5) | |
H8A | 0.5095 | 0.1053 | 0.8584 | 0.028* | |
H8B | 0.5019 | 0.2348 | 0.7844 | 0.028* | |
H8C | 0.5786 | 0.2131 | 0.8841 | 0.028* | |
C9 | 0.69101 (14) | −0.0342 (3) | 0.94005 (17) | 0.0164 (4) | |
H9A | 0.6862 | 0.0654 | 0.9655 | 0.025* | |
H9B | 0.7383 | −0.0365 | 0.9452 | 0.025* | |
H9C | 0.6888 | −0.1219 | 0.9763 | 0.025* | |
C10 | 0.68270 (15) | −0.2928 (3) | 0.79247 (19) | 0.0191 (5) | |
H10A | 0.7303 | −0.2628 | 0.8489 | 0.029* | |
H10B | 0.6880 | −0.3071 | 0.7386 | 0.029* | |
H10C | 0.6660 | −0.3915 | 0.8049 | 0.029* | |
C11 | 0.71819 (13) | 0.2088 (3) | 0.79977 (18) | 0.0167 (4) | |
H11A | 0.7223 | 0.3054 | 0.7701 | 0.020* | |
H11B | 0.7362 | 0.2236 | 0.8676 | 0.020* | |
C12 | 0.74021 (14) | 0.0669 (3) | 0.77729 (18) | 0.0136 (4) | |
H12 | 0.7674 | −0.0063 | 0.8327 | 0.016* | |
C13 | 0.76344 (14) | 0.0527 (3) | 0.70787 (18) | 0.0136 (4) | |
H13A | 0.7457 | 0.1443 | 0.6645 | 0.016* | |
H13B | 0.7426 | −0.0441 | 0.6694 | 0.016* | |
C14 | 0.57912 (14) | 0.2765 (3) | 0.69404 (18) | 0.0171 (4) | |
C15 | 0.60193 (14) | 0.0664 (3) | 0.59762 (19) | 0.0156 (4) | |
C16 | 0.99265 (14) | 0.1180 (3) | 0.93161 (19) | 0.0215 (5) | |
H16 | 1.0277 | 0.0444 | 0.9755 | 0.026* | |
C17 | 0.99243 (14) | 0.1886 (3) | 0.8538 (2) | 0.0230 (5) | |
H17 | 1.0270 | 0.1694 | 0.8369 | 0.028* | |
C18 | 0.92902 (16) | 0.2959 (3) | 0.8050 (2) | 0.0229 (5) | |
H18 | 0.9151 | 0.3580 | 0.7507 | 0.027* | |
C19 | 0.89193 (14) | 0.2899 (3) | 0.8542 (2) | 0.0234 (5) | |
H19 | 0.8496 | 0.3491 | 0.8385 | 0.028* | |
C20 | 0.92962 (16) | 0.1791 (3) | 0.9315 (2) | 0.0235 (5) | |
H20 | 0.9159 | 0.1510 | 0.9745 | 0.028* | |
C21 | 0.87932 (13) | −0.1674 (3) | 0.82794 (18) | 0.0186 (5) | |
C22 | 0.87796 (15) | −0.0238 (3) | 0.6782 (2) | 0.0201 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe | 0.01066 (15) | 0.01249 (13) | 0.01148 (15) | 0.00025 (11) | 0.00639 (12) | 0.00106 (11) |
Ru | 0.01094 (7) | 0.01541 (8) | 0.01389 (8) | 0.00028 (7) | 0.00673 (6) | 0.00052 (7) |
P | 0.0168 (3) | 0.0161 (3) | 0.0170 (3) | 0.0006 (2) | 0.0078 (3) | 0.0006 (2) |
F1 | 0.0330 (13) | 0.0846 (17) | 0.0335 (12) | 0.0092 (12) | 0.0014 (10) | −0.0237 (13) |
F2 | 0.0489 (12) | 0.0348 (11) | 0.0387 (11) | 0.0199 (9) | 0.0250 (10) | 0.0036 (8) |
F3 | 0.0370 (10) | 0.0222 (9) | 0.0562 (13) | 0.0059 (7) | 0.0280 (10) | −0.0030 (8) |
F4 | 0.0693 (19) | 0.0560 (15) | 0.134 (3) | 0.0253 (14) | 0.080 (2) | 0.0546 (18) |
F5 | 0.0643 (19) | 0.093 (2) | 0.0285 (12) | 0.0351 (16) | −0.0101 (13) | −0.0213 (13) |
F6 | 0.0468 (14) | 0.0465 (13) | 0.113 (2) | 0.0123 (11) | 0.0533 (15) | 0.0399 (15) |
O1 | 0.0262 (9) | 0.0149 (8) | 0.0367 (11) | 0.0032 (8) | 0.0175 (9) | 0.0038 (8) |
O2 | 0.0214 (9) | 0.0321 (11) | 0.0149 (9) | 0.0028 (8) | 0.0105 (8) | 0.0027 (7) |
O3 | 0.0251 (9) | 0.0186 (9) | 0.0262 (10) | −0.0011 (7) | 0.0085 (8) | 0.0025 (7) |
O4 | 0.0269 (11) | 0.0445 (13) | 0.0230 (11) | 0.0049 (9) | 0.0154 (9) | −0.0040 (9) |
C1 | 0.0147 (9) | 0.0129 (9) | 0.0163 (10) | −0.0023 (8) | 0.0082 (8) | 0.0013 (8) |
C2 | 0.0115 (10) | 0.0140 (10) | 0.0155 (10) | −0.0015 (8) | 0.0061 (9) | 0.0042 (8) |
C3 | 0.0137 (10) | 0.0145 (10) | 0.0155 (10) | 0.0007 (8) | 0.0095 (9) | 0.0023 (8) |
C4 | 0.0130 (10) | 0.0123 (9) | 0.0140 (10) | −0.0006 (7) | 0.0089 (9) | 0.0018 (7) |
C5 | 0.0147 (9) | 0.0110 (9) | 0.0143 (10) | 0.0001 (8) | 0.0087 (8) | 0.0009 (7) |
C6 | 0.0246 (12) | 0.0179 (11) | 0.0174 (11) | −0.0038 (10) | 0.0065 (10) | −0.0028 (9) |
C7 | 0.0103 (10) | 0.0256 (13) | 0.0222 (12) | 0.0012 (8) | 0.0043 (10) | 0.0059 (9) |
C8 | 0.0212 (11) | 0.0183 (11) | 0.0223 (12) | 0.0054 (9) | 0.0151 (10) | 0.0030 (9) |
C9 | 0.0144 (10) | 0.0220 (12) | 0.0097 (10) | 0.0025 (8) | 0.0045 (9) | 0.0012 (8) |
C10 | 0.0216 (11) | 0.0134 (10) | 0.0220 (12) | 0.0047 (9) | 0.0116 (10) | 0.0008 (9) |
C11 | 0.0134 (10) | 0.0195 (11) | 0.0170 (10) | −0.0031 (8) | 0.0082 (9) | −0.0049 (8) |
C12 | 0.0101 (10) | 0.0154 (10) | 0.0131 (10) | −0.0007 (7) | 0.0050 (8) | 0.0008 (7) |
C13 | 0.0097 (10) | 0.0172 (10) | 0.0131 (11) | 0.0007 (7) | 0.0056 (9) | 0.0001 (8) |
C14 | 0.0139 (10) | 0.0179 (11) | 0.0183 (11) | −0.0019 (8) | 0.0080 (9) | 0.0009 (8) |
C15 | 0.0111 (10) | 0.0174 (10) | 0.0170 (11) | −0.0006 (8) | 0.0069 (9) | 0.0002 (8) |
C16 | 0.0161 (11) | 0.0205 (12) | 0.0183 (11) | −0.0034 (9) | 0.0032 (9) | 0.0005 (9) |
C17 | 0.0142 (10) | 0.0273 (13) | 0.0266 (13) | −0.0065 (9) | 0.0105 (10) | −0.0020 (10) |
C18 | 0.0205 (12) | 0.0193 (12) | 0.0242 (13) | −0.0052 (9) | 0.0092 (11) | 0.0052 (10) |
C19 | 0.0173 (11) | 0.0166 (11) | 0.0316 (14) | −0.0028 (9) | 0.0105 (11) | −0.0047 (10) |
C20 | 0.0278 (13) | 0.0223 (12) | 0.0218 (12) | −0.0086 (10) | 0.0145 (11) | −0.0067 (9) |
C21 | 0.0132 (10) | 0.0190 (11) | 0.0180 (11) | −0.0001 (8) | 0.0049 (9) | −0.0013 (9) |
C22 | 0.0112 (10) | 0.0264 (13) | 0.0192 (12) | 0.0024 (9) | 0.0061 (10) | 0.0006 (10) |
Fe—C14 | 1.782 (3) | C9—H9C | 0.9600 |
Fe—C15 | 1.789 (3) | C7—H7A | 0.9600 |
Fe—C2 | 2.084 (2) | C7—H7B | 0.9600 |
Fe—C3 | 2.116 (2) | C7—H7C | 0.9600 |
Fe—C1 | 2.118 (2) | C10—H10A | 0.9600 |
Fe—C4 | 2.134 (2) | C10—H10B | 0.9600 |
Fe—C5 | 2.147 (2) | C10—H10C | 0.9600 |
Fe—C11 | 2.173 (2) | C8—H8A | 0.9600 |
Fe—C12 | 2.291 (3) | C8—H8B | 0.9600 |
Ru—C22 | 1.878 (3) | C8—H8C | 0.9600 |
Ru—C21 | 1.881 (3) | C11—H11A | 0.9700 |
Ru—C13 | 2.182 (3) | C11—H11B | 0.9700 |
Ru—C20 | 2.249 (3) | C6—H6A | 0.9600 |
Ru—C18 | 2.257 (3) | C6—H6B | 0.9600 |
Ru—C17 | 2.259 (3) | C6—H6C | 0.9600 |
Ru—C16 | 2.258 (3) | O2—C15 | 1.138 (3) |
Ru—C19 | 2.264 (3) | O3—C21 | 1.139 (3) |
C4—C3 | 1.429 (3) | O4—C22 | 1.140 (4) |
C4—C5 | 1.435 (3) | C17—C16 | 1.407 (4) |
C4—C9 | 1.492 (3) | C17—C18 | 1.441 (4) |
O1—C14 | 1.129 (3) | C17—H17 | 0.9300 |
C1—C2 | 1.421 (3) | C16—C20 | 1.431 (4) |
C1—C5 | 1.436 (3) | C16—H16 | 0.9300 |
C1—C6 | 1.498 (4) | C19—C18 | 1.406 (4) |
C5—C10 | 1.499 (3) | C19—C20 | 1.414 (4) |
C3—C2 | 1.446 (3) | C19—H19 | 0.9300 |
C3—C8 | 1.498 (3) | C20—H20 | 0.9300 |
C2—C7 | 1.502 (3) | P—F5 | 1.573 (3) |
C12—C11 | 1.394 (3) | P—F6 | 1.582 (2) |
C12—C13 | 1.476 (4) | P—F4 | 1.584 (2) |
C12—H12 | 0.9800 | P—F3 | 1.5956 (19) |
C13—H13A | 0.9700 | P—F1 | 1.596 (2) |
C13—H13B | 0.9700 | P—F2 | 1.605 (2) |
C9—H9A | 0.9600 | C18—H18 | 0.9300 |
C9—H9B | 0.9600 | ||
C14—Fe—C15 | 92.51 (11) | C11—C12—Fe | 67.23 (14) |
C14—Fe—C2 | 93.06 (10) | C13—C12—Fe | 117.01 (15) |
C15—Fe—C2 | 103.78 (11) | C11—C12—H12 | 113.2 |
C14—Fe—C3 | 87.00 (10) | C13—C12—H12 | 113.2 |
C15—Fe—C3 | 143.82 (11) | Fe—C12—H12 | 113.2 |
C2—Fe—C3 | 40.27 (9) | C12—C13—Ru | 107.23 (15) |
C14—Fe—C1 | 129.99 (10) | C12—C13—H13A | 110.3 |
C15—Fe—C1 | 87.20 (11) | Ru—C13—H13A | 110.3 |
C2—Fe—C1 | 39.51 (9) | C12—C13—H13B | 110.3 |
C3—Fe—C1 | 66.33 (9) | Ru—C13—H13B | 110.3 |
C14—Fe—C4 | 117.67 (10) | H13A—C13—H13B | 108.5 |
C15—Fe—C4 | 148.10 (11) | C4—C9—H9A | 109.5 |
C2—Fe—C4 | 66.79 (9) | C4—C9—H9B | 109.5 |
C3—Fe—C4 | 39.29 (9) | H9A—C9—H9B | 109.5 |
C1—Fe—C4 | 66.00 (10) | C4—C9—H9C | 109.5 |
C14—Fe—C5 | 152.96 (10) | H9A—C9—H9C | 109.5 |
C15—Fe—C5 | 108.95 (10) | H9B—C9—H9C | 109.5 |
C2—Fe—C5 | 66.48 (9) | C2—C7—H7A | 109.5 |
C3—Fe—C5 | 65.96 (9) | C2—C7—H7B | 109.5 |
C1—Fe—C5 | 39.34 (9) | H7A—C7—H7B | 109.5 |
C4—Fe—C5 | 39.16 (9) | C2—C7—H7C | 109.5 |
C14—Fe—C11 | 79.30 (11) | H7A—C7—H7C | 109.5 |
C15—Fe—C11 | 102.46 (10) | H7B—C7—H7C | 109.5 |
C2—Fe—C11 | 152.94 (10) | C5—C10—H10A | 109.5 |
C3—Fe—C11 | 112.92 (9) | C5—C10—H10B | 109.5 |
C1—Fe—C11 | 149.21 (10) | H10A—C10—H10B | 109.5 |
C4—Fe—C11 | 93.65 (10) | C5—C10—H10C | 109.5 |
C5—Fe—C11 | 110.55 (9) | H10A—C10—H10C | 109.5 |
C14—Fe—C12 | 112.23 (10) | H10B—C10—H10C | 109.5 |
C15—Fe—C12 | 86.04 (10) | C3—C8—H8A | 109.5 |
C2—Fe—C12 | 152.63 (9) | C3—C8—H8B | 109.5 |
C3—Fe—C12 | 127.41 (10) | H8A—C8—H8B | 109.5 |
C1—Fe—C12 | 117.61 (9) | C3—C8—H8C | 109.5 |
C4—Fe—C12 | 91.28 (9) | H8A—C8—H8C | 109.5 |
C5—Fe—C12 | 86.20 (9) | H8B—C8—H8C | 109.5 |
C11—Fe—C12 | 36.26 (8) | C12—C11—Fe | 76.51 (14) |
C22—Ru—C21 | 92.96 (12) | C12—C11—H11A | 115.8 |
C22—Ru—C13 | 87.02 (10) | Fe—C11—H11A | 115.8 |
C21—Ru—C13 | 87.99 (10) | C12—C11—H11B | 115.8 |
C22—Ru—C20 | 158.48 (11) | Fe—C11—H11B | 115.8 |
C21—Ru—C20 | 102.23 (11) | H11A—C11—H11B | 112.8 |
C13—Ru—C20 | 108.43 (10) | C1—C6—H6A | 109.5 |
C22—Ru—C18 | 100.40 (12) | C1—C6—H6B | 109.5 |
C21—Ru—C18 | 159.56 (10) | H6A—C6—H6B | 109.5 |
C13—Ru—C18 | 107.94 (10) | C1—C6—H6C | 109.5 |
C20—Ru—C18 | 61.14 (11) | H6A—C6—H6C | 109.5 |
C22—Ru—C17 | 97.39 (11) | H6B—C6—H6C | 109.5 |
C21—Ru—C17 | 126.01 (10) | O2—C15—Fe | 174.4 (2) |
C13—Ru—C17 | 145.15 (10) | C16—C17—C18 | 107.7 (2) |
C20—Ru—C17 | 61.34 (10) | C16—C17—Ru | 71.83 (15) |
C18—Ru—C17 | 37.23 (10) | C18—C17—Ru | 71.34 (14) |
C22—Ru—C16 | 126.15 (11) | C16—C17—H17 | 126.2 |
C21—Ru—C16 | 98.37 (10) | C18—C17—H17 | 126.2 |
C13—Ru—C16 | 145.46 (10) | Ru—C17—H17 | 122.4 |
C20—Ru—C16 | 37.03 (10) | C17—C16—C20 | 108.2 (2) |
C18—Ru—C16 | 61.24 (10) | C17—C16—Ru | 71.86 (15) |
C17—Ru—C16 | 36.31 (10) | C20—C16—Ru | 71.14 (15) |
C22—Ru—C19 | 132.27 (12) | C17—C16—H16 | 125.9 |
C21—Ru—C19 | 134.61 (11) | C20—C16—H16 | 125.9 |
C13—Ru—C19 | 90.50 (9) | Ru—C16—H16 | 122.7 |
C20—Ru—C19 | 36.50 (11) | O3—C21—Ru | 176.3 (2) |
C18—Ru—C19 | 36.24 (11) | C18—C19—C20 | 108.7 (2) |
C17—Ru—C19 | 61.12 (10) | C18—C19—Ru | 71.62 (16) |
C16—Ru—C19 | 61.04 (10) | C20—C19—Ru | 71.18 (15) |
C3—C4—C5 | 108.3 (2) | C18—C19—H19 | 125.6 |
C3—C4—C9 | 126.7 (2) | C20—C19—H19 | 125.6 |
C5—C4—C9 | 124.9 (2) | Ru—C19—H19 | 123.2 |
C3—C4—Fe | 69.69 (13) | O4—C22—Ru | 175.2 (3) |
C5—C4—Fe | 70.90 (14) | C19—C20—C16 | 107.7 (2) |
C9—C4—Fe | 128.31 (17) | C19—C20—Ru | 72.32 (16) |
O1—C14—Fe | 176.7 (2) | C16—C20—Ru | 71.82 (15) |
C2—C1—C5 | 108.6 (2) | C19—C20—H20 | 126.2 |
C2—C1—C6 | 125.3 (2) | C16—C20—H20 | 126.2 |
C5—C1—C6 | 126.0 (2) | Ru—C20—H20 | 121.4 |
C2—C1—Fe | 68.96 (13) | F5—P—F6 | 90.8 (2) |
C5—C1—Fe | 71.42 (13) | F5—P—F4 | 90.4 (2) |
C6—C1—Fe | 128.33 (18) | F6—P—F4 | 178.70 (18) |
C4—C5—C1 | 107.6 (2) | F5—P—F3 | 88.81 (14) |
C4—C5—C10 | 126.3 (2) | F6—P—F3 | 89.45 (12) |
C1—C5—C10 | 125.6 (2) | F4—P—F3 | 91.12 (14) |
C4—C5—Fe | 69.93 (13) | F5—P—F1 | 179.4 (2) |
C1—C5—Fe | 69.24 (13) | F6—P—F1 | 88.83 (19) |
C10—C5—Fe | 132.27 (17) | F4—P—F1 | 90.0 (2) |
C4—C3—C2 | 107.7 (2) | F3—P—F1 | 91.62 (14) |
C4—C3—C8 | 126.2 (2) | F5—P—F2 | 90.59 (14) |
C2—C3—C8 | 125.9 (2) | F6—P—F2 | 90.92 (13) |
C4—C3—Fe | 71.03 (14) | F4—P—F2 | 88.52 (15) |
C2—C3—Fe | 68.67 (13) | F3—P—F2 | 179.30 (12) |
C8—C3—Fe | 128.44 (16) | F1—P—F2 | 88.99 (13) |
C1—C2—C3 | 107.8 (2) | C19—C18—C17 | 107.7 (2) |
C1—C2—C7 | 125.3 (2) | C19—C18—Ru | 72.14 (15) |
C3—C2—C7 | 126.8 (2) | C17—C18—Ru | 71.43 (15) |
C1—C2—Fe | 71.53 (14) | C19—C18—H18 | 126.1 |
C3—C2—Fe | 71.06 (13) | C17—C18—H18 | 126.1 |
C7—C2—Fe | 126.65 (17) | Ru—C18—H18 | 122.0 |
C11—C12—C13 | 125.2 (2) | ||
C14—Fe—C4—C3 | 42.74 (17) | C15—Fe—C2—C1 | 67.88 (16) |
C15—Fe—C4—C3 | −116.6 (2) | C3—Fe—C2—C1 | −117.08 (19) |
C2—Fe—C4—C3 | −38.10 (14) | C4—Fe—C2—C1 | −79.89 (15) |
C1—Fe—C4—C3 | −81.38 (15) | C5—Fe—C2—C1 | −37.07 (14) |
C5—Fe—C4—C3 | −118.8 (2) | C11—Fe—C2—C1 | −126.5 (2) |
C11—Fe—C4—C3 | 122.57 (14) | C12—Fe—C2—C1 | −40.7 (3) |
C12—Fe—C4—C3 | 158.79 (14) | C14—Fe—C2—C3 | −81.70 (15) |
C14—Fe—C4—C5 | 161.57 (14) | C15—Fe—C2—C3 | −175.04 (14) |
C15—Fe—C4—C5 | 2.2 (3) | C1—Fe—C2—C3 | 117.08 (19) |
C2—Fe—C4—C5 | 80.73 (15) | C4—Fe—C2—C3 | 37.19 (13) |
C3—Fe—C4—C5 | 118.8 (2) | C5—Fe—C2—C3 | 80.01 (14) |
C1—Fe—C4—C5 | 37.45 (14) | C11—Fe—C2—C3 | −9.4 (3) |
C11—Fe—C4—C5 | −118.60 (14) | C12—Fe—C2—C3 | 76.4 (2) |
C12—Fe—C4—C5 | −82.38 (14) | C14—Fe—C2—C7 | 40.5 (2) |
C14—Fe—C4—C9 | −78.5 (2) | C15—Fe—C2—C7 | −52.8 (2) |
C15—Fe—C4—C9 | 122.1 (2) | C3—Fe—C2—C7 | 122.2 (3) |
C2—Fe—C4—C9 | −159.4 (2) | C1—Fe—C2—C7 | −120.7 (3) |
C3—Fe—C4—C9 | −121.3 (3) | C4—Fe—C2—C7 | 159.4 (3) |
C1—Fe—C4—C9 | 157.4 (2) | C5—Fe—C2—C7 | −157.8 (3) |
C5—Fe—C4—C9 | 119.9 (3) | C11—Fe—C2—C7 | 112.8 (3) |
C11—Fe—C4—C9 | 1.3 (2) | C12—Fe—C2—C7 | −161.4 (2) |
C12—Fe—C4—C9 | 37.5 (2) | C14—Fe—C12—C11 | 26.31 (18) |
C14—Fe—C1—C2 | −24.8 (2) | C15—Fe—C12—C11 | 117.40 (17) |
C15—Fe—C1—C2 | −115.73 (16) | C2—Fe—C12—C11 | −129.9 (2) |
C3—Fe—C1—C2 | 38.93 (14) | C3—Fe—C12—C11 | −77.66 (17) |
C4—Fe—C1—C2 | 82.05 (15) | C1—Fe—C12—C11 | −157.85 (15) |
C5—Fe—C1—C2 | 119.3 (2) | C4—Fe—C12—C11 | −94.42 (16) |
C11—Fe—C1—C2 | 134.38 (19) | C5—Fe—C12—C11 | −133.28 (16) |
C12—Fe—C1—C2 | 160.21 (14) | C14—Fe—C12—C13 | −92.87 (18) |
C14—Fe—C1—C5 | −144.14 (15) | C15—Fe—C12—C13 | −1.78 (17) |
C15—Fe—C1—C5 | 124.93 (15) | C2—Fe—C12—C13 | 110.9 (2) |
C2—Fe—C1—C5 | −119.3 (2) | C3—Fe—C12—C13 | 163.16 (15) |
C3—Fe—C1—C5 | −80.40 (15) | C1—Fe—C12—C13 | 82.97 (18) |
C4—Fe—C1—C5 | −37.28 (14) | C4—Fe—C12—C13 | 146.40 (17) |
C11—Fe—C1—C5 | 15.0 (3) | C5—Fe—C12—C13 | 107.54 (17) |
C12—Fe—C1—C5 | 40.88 (17) | C11—Fe—C12—C13 | −119.2 (2) |
C14—Fe—C1—C6 | 94.2 (3) | C11—C12—C13—Ru | 100.8 (2) |
C15—Fe—C1—C6 | 3.3 (2) | Fe—C12—C13—Ru | −179.09 (10) |
C2—Fe—C1—C6 | 119.0 (3) | C22—Ru—C13—C12 | 166.69 (16) |
C3—Fe—C1—C6 | 158.0 (3) | C21—Ru—C13—C12 | 73.62 (16) |
C4—Fe—C1—C6 | −158.9 (3) | C20—Ru—C13—C12 | −28.61 (17) |
C5—Fe—C1—C6 | −121.6 (3) | C18—Ru—C13—C12 | −93.33 (16) |
C11—Fe—C1—C6 | −106.6 (3) | C17—Ru—C13—C12 | −94.6 (2) |
C12—Fe—C1—C6 | −80.8 (2) | C16—Ru—C13—C12 | −28.3 (2) |
C3—C4—C5—C1 | 0.7 (3) | C19—Ru—C13—C12 | −61.00 (16) |
C9—C4—C5—C1 | 176.8 (2) | C13—C12—C11—Fe | 107.9 (2) |
Fe—C4—C5—C1 | −59.25 (16) | C14—Fe—C11—C12 | −155.32 (17) |
C3—C4—C5—C10 | −171.8 (2) | C15—Fe—C11—C12 | −65.10 (17) |
C9—C4—C5—C10 | 4.4 (4) | C2—Fe—C11—C12 | 129.2 (2) |
Fe—C4—C5—C10 | 128.3 (2) | C3—Fe—C11—C12 | 122.59 (15) |
C3—C4—C5—Fe | 59.91 (16) | C1—Fe—C11—C12 | 40.8 (3) |
C9—C4—C5—Fe | −123.9 (2) | C4—Fe—C11—C12 | 87.19 (16) |
C2—C1—C5—C4 | 0.5 (3) | C5—Fe—C11—C12 | 50.88 (17) |
C6—C1—C5—C4 | −175.9 (2) | C22—Ru—C17—C16 | −145.89 (18) |
Fe—C1—C5—C4 | 59.68 (16) | C21—Ru—C17—C16 | −46.8 (2) |
C2—C1—C5—C10 | 173.0 (2) | C13—Ru—C17—C16 | 118.7 (2) |
C6—C1—C5—C10 | −3.5 (4) | C20—Ru—C17—C16 | 37.58 (17) |
Fe—C1—C5—C10 | −127.8 (2) | C18—Ru—C17—C16 | 116.6 (2) |
C2—C1—C5—Fe | −59.15 (16) | C19—Ru—C17—C16 | 79.44 (18) |
C6—C1—C5—Fe | 124.4 (3) | C22—Ru—C17—C18 | 97.48 (18) |
C14—Fe—C5—C4 | −38.0 (3) | C21—Ru—C17—C18 | −163.39 (17) |
C15—Fe—C5—C4 | −178.78 (15) | C13—Ru—C17—C18 | 2.1 (3) |
C2—Fe—C5—C4 | −81.59 (15) | C20—Ru—C17—C18 | −79.05 (18) |
C3—Fe—C5—C4 | −37.40 (14) | C16—Ru—C17—C18 | −116.6 (2) |
C1—Fe—C5—C4 | −118.8 (2) | C19—Ru—C17—C18 | −37.18 (17) |
C11—Fe—C5—C4 | 69.35 (15) | C18—C17—C16—C20 | 0.5 (3) |
C12—Fe—C5—C4 | 96.73 (15) | Ru—C17—C16—C20 | −62.25 (18) |
C14—Fe—C5—C1 | 80.8 (3) | C18—C17—C16—Ru | 62.74 (19) |
C15—Fe—C5—C1 | −59.98 (16) | C22—Ru—C16—C17 | 43.5 (2) |
C2—Fe—C5—C1 | 37.22 (14) | C21—Ru—C16—C17 | 143.44 (18) |
C3—Fe—C5—C1 | 81.41 (15) | C13—Ru—C16—C17 | −117.9 (2) |
C4—Fe—C5—C1 | 118.8 (2) | C20—Ru—C16—C17 | −117.3 (2) |
C11—Fe—C5—C1 | −171.84 (14) | C18—Ru—C16—C17 | −38.09 (17) |
C12—Fe—C5—C1 | −144.46 (15) | C19—Ru—C16—C17 | −79.69 (18) |
C14—Fe—C5—C10 | −159.4 (2) | C22—Ru—C16—C20 | 160.85 (17) |
C15—Fe—C5—C10 | 59.9 (2) | C21—Ru—C16—C20 | −99.24 (17) |
C2—Fe—C5—C10 | 157.1 (3) | C13—Ru—C16—C20 | −0.5 (3) |
C3—Fe—C5—C10 | −158.7 (3) | C18—Ru—C16—C20 | 79.23 (18) |
C1—Fe—C5—C10 | 119.8 (3) | C17—Ru—C16—C20 | 117.3 (2) |
C4—Fe—C5—C10 | −121.3 (3) | C19—Ru—C16—C20 | 37.63 (16) |
C11—Fe—C5—C10 | −52.0 (2) | C22—Ru—C19—C18 | −34.2 (2) |
C12—Fe—C5—C10 | −24.6 (2) | C21—Ru—C19—C18 | 151.72 (16) |
C5—C4—C3—C2 | −1.6 (3) | C13—Ru—C19—C18 | −120.60 (16) |
C9—C4—C3—C2 | −177.6 (2) | C20—Ru—C19—C18 | 118.1 (2) |
Fe—C4—C3—C2 | 59.09 (16) | C17—Ru—C19—C18 | 38.21 (16) |
C5—C4—C3—C8 | 175.1 (2) | C16—Ru—C19—C18 | 79.91 (17) |
C9—C4—C3—C8 | −1.0 (4) | C22—Ru—C19—C20 | −152.27 (17) |
Fe—C4—C3—C8 | −124.3 (2) | C21—Ru—C19—C20 | 33.6 (2) |
C5—C4—C3—Fe | −60.68 (16) | C13—Ru—C19—C20 | 121.30 (17) |
C9—C4—C3—Fe | 123.3 (2) | C18—Ru—C19—C20 | −118.1 (2) |
C14—Fe—C3—C4 | −143.00 (15) | C17—Ru—C19—C20 | −79.89 (17) |
C15—Fe—C3—C4 | 126.86 (19) | C16—Ru—C19—C20 | −38.19 (16) |
C2—Fe—C3—C4 | 118.68 (19) | C18—C19—C20—C16 | 1.4 (3) |
C1—Fe—C3—C4 | 80.48 (14) | Ru—C19—C20—C16 | 63.57 (18) |
C5—Fe—C3—C4 | 37.28 (13) | C18—C19—C20—Ru | −62.13 (19) |
C11—Fe—C3—C4 | −65.94 (15) | C17—C16—C20—C19 | −1.2 (3) |
C12—Fe—C3—C4 | −27.09 (17) | Ru—C16—C20—C19 | −63.90 (18) |
C14—Fe—C3—C2 | 98.32 (15) | C17—C16—C20—Ru | 62.71 (19) |
C15—Fe—C3—C2 | 8.2 (2) | C22—Ru—C20—C19 | 69.8 (4) |
C1—Fe—C3—C2 | −38.21 (13) | C21—Ru—C20—C19 | −156.21 (17) |
C4—Fe—C3—C2 | −118.68 (19) | C13—Ru—C20—C19 | −64.24 (17) |
C5—Fe—C3—C2 | −81.40 (14) | C18—Ru—C20—C19 | 36.54 (16) |
C11—Fe—C3—C2 | 175.38 (13) | C17—Ru—C20—C19 | 79.25 (17) |
C12—Fe—C3—C2 | −145.77 (13) | C16—Ru—C20—C19 | 116.1 (2) |
C14—Fe—C3—C8 | −21.3 (2) | C22—Ru—C20—C16 | −46.2 (4) |
C15—Fe—C3—C8 | −111.5 (2) | C21—Ru—C20—C16 | 87.70 (17) |
C2—Fe—C3—C8 | −119.6 (3) | C13—Ru—C20—C16 | 179.68 (15) |
C1—Fe—C3—C8 | −157.8 (2) | C18—Ru—C20—C16 | −79.54 (17) |
C4—Fe—C3—C8 | 121.7 (3) | C17—Ru—C20—C16 | −36.84 (15) |
C5—Fe—C3—C8 | 159.0 (2) | C19—Ru—C20—C16 | −116.1 (2) |
C11—Fe—C3—C8 | 55.7 (2) | C20—C19—C18—C17 | −1.1 (3) |
C12—Fe—C3—C8 | 94.6 (2) | Ru—C19—C18—C17 | −62.99 (19) |
C5—C1—C2—C3 | −1.5 (3) | C20—C19—C18—Ru | 61.85 (19) |
C6—C1—C2—C3 | 175.0 (2) | C16—C17—C18—C19 | 0.4 (3) |
Fe—C1—C2—C3 | −62.19 (16) | Ru—C17—C18—C19 | 63.45 (19) |
C5—C1—C2—C7 | −177.0 (2) | C16—C17—C18—Ru | −63.06 (19) |
C6—C1—C2—C7 | −0.5 (4) | C22—Ru—C18—C19 | 155.00 (16) |
Fe—C1—C2—C7 | 122.3 (2) | C21—Ru—C18—C19 | −75.0 (4) |
C5—C1—C2—Fe | 60.68 (16) | C13—Ru—C18—C19 | 64.78 (17) |
C6—C1—C2—Fe | −122.8 (2) | C20—Ru—C18—C19 | −36.81 (16) |
C4—C3—C2—C1 | 1.9 (3) | C17—Ru—C18—C19 | −116.5 (2) |
C8—C3—C2—C1 | −174.7 (2) | C16—Ru—C18—C19 | −79.31 (17) |
Fe—C3—C2—C1 | 62.49 (16) | C22—Ru—C18—C17 | −88.55 (18) |
C4—C3—C2—C7 | 177.3 (2) | C21—Ru—C18—C17 | 41.5 (4) |
C8—C3—C2—C7 | 0.7 (4) | C13—Ru—C18—C17 | −178.77 (16) |
Fe—C3—C2—C7 | −122.1 (2) | C20—Ru—C18—C17 | 79.64 (18) |
C4—C3—C2—Fe | −60.58 (16) | C16—Ru—C18—C17 | 37.14 (16) |
C8—C3—C2—Fe | 122.8 (2) | C19—Ru—C18—C17 | 116.5 (2) |
C14—Fe—C2—C1 | 161.22 (16) |