Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680201190X/ya6114sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680201190X/ya61143sup2.hkl |
CCDC reference: 193702
Key indicators
- Single-crystal X-ray study
- T = 153 K
- Mean (C-C) = 0.008 Å
- R factor = 0.038
- wR factor = 0.090
- Data-to-parameter ratio = 14.3
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level A:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.90 From the CIF: _reflns_number_total 6181 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7393 Completeness (_total/calc) 83.61% Alert A: < 85% complete (theta max?)
Alert Level C:
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 85 O2 -C2 -RU1 -C1 -83.00 13.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 86 O2 -C2 -RU1 -P1 -174.00 13.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 87 O2 -C2 -RU1 -P2 9.00 13.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 88 O2 -C2 -RU1 -BR2 98.00 13.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 89 O2 -C2 -RU1 -BR1 -66.00 14.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 90 O1 -C1 -RU1 -C2 -30.00 22.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 91 O1 -C1 -RU1 -P1 61.00 22.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 92 O1 -C1 -RU1 -P2 -121.00 22.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 93 O1 -C1 -RU1 -BR2 -8.00 24.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 94 O1 -C1 -RU1 -BR1 151.00100.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 101 C9 -P1 -RU1 -P2 -138.60 0.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 102 C3 -P1 -RU1 -P2 -15.60 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 103 C15 -P1 -RU1 -P2 102.90 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 116 C27 -P2 -RU1 -P1 -107.30 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 117 C33 -P2 -RU1 -P1 15.10 0.60 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 118 C21 -P2 -RU1 -P1 133.90 0.50 1.555 1.555 1.555 1.555 General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.226 Tmax scaled 0.499 Tmin scaled 0.416
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
16 Alert Level C = Please check
Data collection: EXPOSE in IPDS (Stoe & Cie, 2000); cell refinement: CELL in IPDS; data reduction: INTEGRATE in IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[RuBr2(CO)2(PPh3)2]·CH2Cl2 | F(000) = 1840 |
Mr = 926.38 | Dx = 1.622 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 10.2056 (6) Å | Cell parameters from 8000 reflections |
b = 40.436 (3) Å | θ = 2.0–25.9° |
c = 10.3584 (6) Å | µ = 2.78 mm−1 |
β = 117.423 (6)° | T = 153 K |
V = 3794.3 (4) Å3 | Block, yellow |
Z = 4 | 0.45 × 0.25 × 0.25 mm |
Stoe IPDS diffractometer | 6181 independent reflections |
Radiation source: fine-focus sealed tube | 4461 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
Detector resolution: 0.81 pixels mm-1 | θmax = 25.9°, θmin = 2.0° |
φ scans | h = −12→11 |
Absorption correction: multi-scan (Blessing, 1995) | k = −49→49 |
Tmin = 0.339, Tmax = 0.407 | l = −12→12 |
15317 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.090 | H-atom parameters constrained |
S = 0.93 | w = 1/[σ2(Fo2) + (0.0511P)2] where P = (Fo2 + 2Fc2)/3 |
6181 reflections | (Δ/σ)max = 0.001 |
433 parameters | Δρmax = 1.12 e Å−3 |
0 restraints | Δρmin = −0.87 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 | ||
C1 | 0.6298 (6) | 0.11952 (12) | 1.0279 (5) | 0.0206 (11) | |
C2 | 0.6255 (6) | 0.14837 (11) | 0.7931 (4) | 0.0187 (11) | |
C3 | 0.3664 (5) | 0.05038 (11) | 0.6337 (4) | 0.0174 (10) | |
C4 | 0.2212 (6) | 0.05998 (13) | 0.5860 (5) | 0.0238 (11) | |
H4A | 0.2005 | 0.0803 | 0.6191 | 0.029* | |
C5 | 0.1056 (6) | 0.04036 (14) | 0.4904 (5) | 0.0297 (12) | |
H5A | 0.0065 | 0.0473 | 0.4582 | 0.036* | |
C6 | 0.1345 (6) | 0.01070 (14) | 0.4422 (5) | 0.0305 (13) | |
H6A | 0.0553 | −0.0025 | 0.3751 | 0.037* | |
C7 | 0.2780 (6) | 0.00030 (13) | 0.4914 (5) | 0.0268 (12) | |
H7A | 0.2977 | −0.0204 | 0.4601 | 0.032* | |
C8 | 0.3931 (6) | 0.01976 (12) | 0.5857 (5) | 0.0218 (11) | |
H8A | 0.4918 | 0.0124 | 0.6188 | 0.026* | |
C9 | 0.6347 (6) | 0.04536 (11) | 0.8965 (4) | 0.0193 (11) | |
C10 | 0.7313 (6) | 0.02316 (13) | 0.8830 (5) | 0.0294 (12) | |
H10A | 0.7515 | 0.0249 | 0.8024 | 0.035* | |
C11 | 0.7992 (7) | −0.00163 (14) | 0.9853 (6) | 0.0375 (14) | |
H11A | 0.8661 | −0.0164 | 0.9752 | 0.045* | |
C12 | 0.7689 (7) | −0.00468 (15) | 1.1018 (6) | 0.0404 (15) | |
H12A | 0.8133 | −0.0219 | 1.1707 | 0.049* | |
C13 | 0.6760 (7) | 0.01692 (15) | 1.1177 (5) | 0.0361 (14) | |
H13A | 0.6584 | 0.0151 | 1.1999 | 0.043* | |
C14 | 0.6056 (6) | 0.04182 (13) | 1.0154 (5) | 0.0278 (12) | |
H14A | 0.5381 | 0.0563 | 1.0265 | 0.033* | |
C15 | 0.6277 (6) | 0.08074 (11) | 0.6500 (5) | 0.0193 (11) | |
C16 | 0.5474 (6) | 0.08283 (12) | 0.4962 (5) | 0.0229 (11) | |
H16A | 0.4434 | 0.0797 | 0.4474 | 0.028* | |
C17 | 0.6262 (7) | 0.08961 (13) | 0.4183 (5) | 0.0309 (13) | |
H17A | 0.5746 | 0.0913 | 0.3153 | 0.037* | |
C18 | 0.7749 (7) | 0.09383 (13) | 0.4875 (6) | 0.0347 (15) | |
H18A | 0.8257 | 0.0982 | 0.4322 | 0.042* | |
C19 | 0.8533 (7) | 0.09186 (14) | 0.6370 (6) | 0.0332 (13) | |
H19A | 0.9575 | 0.0945 | 0.6846 | 0.040* | |
C20 | 0.7768 (6) | 0.08584 (13) | 0.7176 (5) | 0.0260 (12) | |
H20A | 0.8295 | 0.0853 | 0.8207 | 0.031* | |
C21 | 0.4980 (5) | 0.18277 (11) | 1.1024 (4) | 0.0168 (10) | |
C22 | 0.6485 (6) | 0.18601 (12) | 1.1934 (4) | 0.0217 (11) | |
H22A | 0.7135 | 0.1899 | 1.1526 | 0.026* | |
C23 | 0.7051 (6) | 0.18368 (13) | 1.3441 (5) | 0.0279 (12) | |
H23A | 0.8079 | 0.1862 | 1.4061 | 0.033* | |
C24 | 0.6080 (6) | 0.17756 (13) | 1.4023 (5) | 0.0259 (12) | |
H24A | 0.6453 | 0.1756 | 1.5046 | 0.031* | |
C25 | 0.4596 (6) | 0.17435 (12) | 1.3130 (5) | 0.0253 (12) | |
H25A | 0.3953 | 0.1701 | 1.3544 | 0.030* | |
C26 | 0.4014 (6) | 0.17713 (12) | 1.1630 (4) | 0.0192 (10) | |
H26A | 0.2981 | 0.1753 | 1.1022 | 0.023* | |
C27 | 0.5042 (5) | 0.21808 (11) | 0.8625 (4) | 0.0178 (10) | |
C28 | 0.4872 (6) | 0.22132 (13) | 0.7205 (5) | 0.0276 (13) | |
H28A | 0.4459 | 0.2037 | 0.6528 | 0.033* | |
C29 | 0.5306 (7) | 0.25019 (14) | 0.6796 (5) | 0.0358 (14) | |
H29A | 0.5183 | 0.2523 | 0.5833 | 0.043* | |
C30 | 0.5917 (7) | 0.27610 (15) | 0.7761 (6) | 0.0421 (16) | |
H30A | 0.6221 | 0.2956 | 0.7465 | 0.051* | |
C31 | 0.6082 (7) | 0.27346 (15) | 0.9152 (6) | 0.0379 (14) | |
H31A | 0.6484 | 0.2913 | 0.9814 | 0.046* | |
C32 | 0.5660 (6) | 0.24467 (13) | 0.9586 (5) | 0.0261 (12) | |
H32A | 0.5791 | 0.2429 | 1.0553 | 0.031* | |
C33 | 0.2338 (5) | 0.19357 (12) | 0.8350 (4) | 0.0164 (10) | |
C34 | 0.1996 (6) | 0.22518 (12) | 0.8635 (5) | 0.0214 (11) | |
H34A | 0.2770 | 0.2404 | 0.9159 | 0.026* | |
C35 | 0.0545 (6) | 0.23484 (13) | 0.8170 (5) | 0.0250 (12) | |
H35A | 0.0332 | 0.2566 | 0.8367 | 0.030* | |
C36 | −0.0587 (6) | 0.21294 (13) | 0.7423 (5) | 0.0233 (11) | |
H36A | −0.1582 | 0.2194 | 0.7113 | 0.028* | |
C37 | −0.0264 (6) | 0.18132 (13) | 0.7124 (5) | 0.0220 (11) | |
H37A | −0.1043 | 0.1661 | 0.6608 | 0.026* | |
C38 | 0.1176 (5) | 0.17185 (12) | 0.7570 (4) | 0.0190 (11) | |
H38A | 0.1382 | 0.1503 | 0.7345 | 0.023* | |
C39 | 1.1354 (8) | 0.11030 (17) | 1.1757 (6) | 0.0494 (18) | |
H39A | 1.2198 | 0.1074 | 1.1543 | 0.059* | |
H39B | 1.1749 | 0.1164 | 1.2796 | 0.059* | |
O1 | 0.7191 (4) | 0.11406 (9) | 1.1430 (3) | 0.0323 (9) | |
O2 | 0.7099 (4) | 0.16123 (9) | 0.7685 (4) | 0.0312 (9) | |
P1 | 0.52572 (14) | 0.07514 (3) | 0.75479 (11) | 0.0154 (3) | |
P2 | 0.42684 (13) | 0.18169 (3) | 0.90546 (11) | 0.0139 (3) | |
Br1 | 0.30457 (6) | 0.101341 (12) | 0.91778 (5) | 0.02463 (13) | |
Br2 | 0.29855 (6) | 0.141022 (12) | 0.56888 (4) | 0.02115 (12) | |
Ru1 | 0.48525 (4) | 0.128456 (9) | 0.83685 (3) | 0.01324 (10) | |
Cl1 | 1.0354 (3) | 0.07323 (5) | 1.1416 (2) | 0.0712 (6) | |
Cl2 | 1.0192 (2) | 0.14216 (5) | 1.0657 (2) | 0.0621 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.024 (3) | 0.019 (2) | 0.024 (2) | −0.002 (2) | 0.015 (2) | −0.0030 (19) |
C2 | 0.024 (3) | 0.017 (2) | 0.015 (2) | 0.000 (2) | 0.008 (2) | −0.0001 (17) |
C3 | 0.021 (3) | 0.017 (2) | 0.015 (2) | −0.007 (2) | 0.009 (2) | −0.0023 (17) |
C4 | 0.024 (3) | 0.023 (3) | 0.027 (2) | −0.002 (2) | 0.013 (2) | 0.001 (2) |
C5 | 0.016 (3) | 0.035 (3) | 0.034 (3) | −0.004 (3) | 0.008 (2) | −0.002 (2) |
C6 | 0.025 (4) | 0.035 (3) | 0.026 (2) | −0.010 (3) | 0.008 (2) | −0.005 (2) |
C7 | 0.035 (4) | 0.025 (3) | 0.024 (2) | −0.007 (3) | 0.017 (2) | −0.006 (2) |
C8 | 0.020 (3) | 0.025 (3) | 0.020 (2) | 0.000 (2) | 0.009 (2) | −0.0013 (19) |
C9 | 0.024 (3) | 0.014 (2) | 0.016 (2) | −0.002 (2) | 0.006 (2) | −0.0008 (17) |
C10 | 0.029 (4) | 0.028 (3) | 0.025 (2) | 0.004 (3) | 0.006 (2) | 0.002 (2) |
C11 | 0.030 (4) | 0.026 (3) | 0.045 (3) | 0.011 (3) | 0.008 (3) | 0.007 (2) |
C12 | 0.031 (4) | 0.031 (3) | 0.035 (3) | 0.001 (3) | −0.005 (3) | 0.015 (2) |
C13 | 0.032 (4) | 0.045 (4) | 0.023 (2) | −0.007 (3) | 0.007 (2) | 0.014 (2) |
C14 | 0.030 (4) | 0.028 (3) | 0.026 (2) | −0.004 (3) | 0.014 (2) | 0.005 (2) |
C15 | 0.021 (3) | 0.018 (2) | 0.022 (2) | 0.005 (2) | 0.013 (2) | −0.0003 (18) |
C16 | 0.029 (3) | 0.023 (3) | 0.023 (2) | 0.003 (2) | 0.017 (2) | 0.0045 (19) |
C17 | 0.044 (4) | 0.028 (3) | 0.029 (2) | 0.010 (3) | 0.024 (3) | 0.012 (2) |
C18 | 0.051 (5) | 0.029 (3) | 0.043 (3) | 0.000 (3) | 0.038 (3) | 0.002 (2) |
C19 | 0.025 (4) | 0.029 (3) | 0.053 (3) | −0.006 (3) | 0.024 (3) | −0.007 (3) |
C20 | 0.022 (3) | 0.028 (3) | 0.032 (3) | −0.001 (3) | 0.016 (2) | −0.005 (2) |
C21 | 0.023 (3) | 0.014 (2) | 0.0156 (19) | −0.001 (2) | 0.010 (2) | −0.0017 (17) |
C22 | 0.019 (3) | 0.027 (3) | 0.018 (2) | −0.003 (2) | 0.008 (2) | −0.0029 (19) |
C23 | 0.024 (3) | 0.034 (3) | 0.018 (2) | −0.001 (3) | 0.003 (2) | −0.004 (2) |
C24 | 0.031 (4) | 0.027 (3) | 0.016 (2) | −0.002 (3) | 0.008 (2) | 0.0019 (19) |
C25 | 0.034 (4) | 0.027 (3) | 0.022 (2) | 0.000 (3) | 0.019 (2) | 0.005 (2) |
C26 | 0.017 (3) | 0.022 (3) | 0.017 (2) | −0.004 (2) | 0.006 (2) | −0.0022 (18) |
C27 | 0.014 (3) | 0.020 (2) | 0.021 (2) | −0.002 (2) | 0.009 (2) | 0.0000 (18) |
C28 | 0.034 (4) | 0.032 (3) | 0.020 (2) | −0.002 (3) | 0.014 (2) | 0.001 (2) |
C29 | 0.046 (4) | 0.036 (3) | 0.031 (3) | −0.004 (3) | 0.023 (3) | 0.007 (2) |
C30 | 0.044 (4) | 0.032 (3) | 0.051 (3) | −0.010 (3) | 0.023 (3) | 0.013 (3) |
C31 | 0.039 (4) | 0.032 (3) | 0.039 (3) | −0.010 (3) | 0.015 (3) | −0.002 (2) |
C32 | 0.027 (3) | 0.028 (3) | 0.022 (2) | −0.007 (3) | 0.011 (2) | −0.001 (2) |
C33 | 0.018 (3) | 0.024 (2) | 0.0101 (18) | −0.001 (2) | 0.0081 (19) | 0.0033 (17) |
C34 | 0.013 (3) | 0.024 (3) | 0.026 (2) | 0.000 (2) | 0.007 (2) | 0.001 (2) |
C35 | 0.026 (3) | 0.023 (3) | 0.029 (2) | 0.007 (2) | 0.016 (2) | 0.004 (2) |
C36 | 0.013 (3) | 0.031 (3) | 0.026 (2) | 0.006 (2) | 0.008 (2) | 0.009 (2) |
C37 | 0.016 (3) | 0.031 (3) | 0.016 (2) | −0.002 (2) | 0.005 (2) | 0.0013 (19) |
C38 | 0.017 (3) | 0.025 (3) | 0.017 (2) | 0.000 (2) | 0.010 (2) | −0.0017 (19) |
C39 | 0.045 (5) | 0.064 (5) | 0.030 (3) | 0.001 (4) | 0.010 (3) | −0.006 (3) |
O1 | 0.032 (2) | 0.041 (2) | 0.0146 (16) | 0.009 (2) | 0.0022 (16) | 0.0021 (15) |
O2 | 0.030 (2) | 0.034 (2) | 0.0384 (19) | −0.005 (2) | 0.0227 (18) | 0.0015 (17) |
P1 | 0.0162 (7) | 0.0174 (6) | 0.0135 (5) | −0.0006 (5) | 0.0075 (5) | −0.0006 (4) |
P2 | 0.0130 (7) | 0.0181 (6) | 0.0109 (5) | −0.0032 (5) | 0.0057 (5) | −0.0017 (4) |
Br1 | 0.0268 (3) | 0.0258 (3) | 0.0290 (2) | −0.0024 (2) | 0.0194 (2) | 0.0009 (2) |
Br2 | 0.0241 (3) | 0.0240 (2) | 0.0133 (2) | 0.0014 (2) | 0.00687 (19) | −0.00018 (17) |
Ru1 | 0.0141 (2) | 0.01665 (18) | 0.01062 (15) | −0.00124 (17) | 0.00713 (14) | −0.00055 (13) |
Cl1 | 0.0972 (18) | 0.0474 (11) | 0.0716 (11) | 0.0030 (11) | 0.0410 (12) | 0.0070 (9) |
Cl2 | 0.0443 (12) | 0.0506 (11) | 0.0817 (12) | −0.0070 (10) | 0.0209 (9) | 0.0027 (9) |
C1—O1 | 1.140 (6) | C21—C26 | 1.410 (6) |
C1—Ru1 | 1.880 (5) | C21—P2 | 1.824 (4) |
C2—O2 | 1.131 (6) | C22—C23 | 1.396 (6) |
C2—Ru1 | 1.871 (5) | C23—C24 | 1.399 (7) |
C3—C4 | 1.384 (7) | C24—C25 | 1.369 (7) |
C3—C8 | 1.407 (6) | C25—C26 | 1.389 (6) |
C3—P1 | 1.828 (5) | C27—C32 | 1.402 (7) |
C4—C5 | 1.387 (7) | C27—C28 | 1.405 (6) |
C5—C6 | 1.382 (7) | C27—P2 | 1.820 (5) |
C6—C7 | 1.377 (8) | C28—C29 | 1.383 (7) |
C7—C8 | 1.377 (7) | C29—C30 | 1.383 (8) |
C9—C10 | 1.388 (7) | C30—C31 | 1.376 (7) |
C9—C14 | 1.401 (6) | C31—C32 | 1.385 (7) |
C9—P1 | 1.827 (5) | C33—C34 | 1.392 (6) |
C10—C11 | 1.390 (7) | C33—C38 | 1.395 (7) |
C11—C12 | 1.383 (8) | C33—P2 | 1.822 (5) |
C12—C13 | 1.354 (8) | C34—C35 | 1.385 (7) |
C13—C14 | 1.397 (7) | C35—C36 | 1.376 (7) |
C15—C20 | 1.366 (7) | C36—C37 | 1.390 (7) |
C15—C16 | 1.419 (6) | C37—C38 | 1.377 (7) |
C15—P1 | 1.832 (4) | C39—Cl1 | 1.756 (7) |
C16—C17 | 1.405 (7) | C39—Cl2 | 1.767 (7) |
C17—C18 | 1.358 (8) | P1—Ru1 | 2.4215 (12) |
C18—C19 | 1.379 (8) | P2—Ru1 | 2.4255 (12) |
C19—C20 | 1.402 (7) | Br1—Ru1 | 2.5940 (6) |
C21—C22 | 1.389 (7) | Br2—Ru1 | 2.5927 (6) |
O1—C1—Ru1 | 179.0 (5) | C31—C30—C29 | 119.7 (5) |
O2—C2—Ru1 | 178.0 (4) | C30—C31—C32 | 119.9 (5) |
C4—C3—C8 | 118.1 (4) | C31—C32—C27 | 121.3 (4) |
C4—C3—P1 | 124.0 (4) | C34—C33—C38 | 118.1 (5) |
C8—C3—P1 | 118.0 (4) | C34—C33—P2 | 119.2 (4) |
C3—C4—C5 | 120.9 (5) | C38—C33—P2 | 122.6 (4) |
C6—C5—C4 | 120.1 (5) | C35—C34—C33 | 121.2 (5) |
C7—C6—C5 | 119.9 (5) | C36—C35—C34 | 120.0 (5) |
C6—C7—C8 | 120.2 (5) | C35—C36—C37 | 119.6 (5) |
C7—C8—C3 | 120.9 (5) | C38—C37—C36 | 120.5 (5) |
C10—C9—C14 | 118.1 (4) | C37—C38—C33 | 120.7 (5) |
C10—C9—P1 | 122.9 (3) | Cl1—C39—Cl2 | 109.7 (4) |
C14—C9—P1 | 118.5 (4) | C9—P1—C3 | 102.1 (2) |
C9—C10—C11 | 121.2 (5) | C9—P1—C15 | 104.8 (2) |
C12—C11—C10 | 119.8 (5) | C3—P1—C15 | 103.3 (2) |
C13—C12—C11 | 120.0 (5) | C9—P1—Ru1 | 116.34 (14) |
C12—C13—C14 | 121.1 (5) | C3—P1—Ru1 | 119.14 (16) |
C13—C14—C9 | 119.8 (5) | C15—P1—Ru1 | 109.48 (15) |
C20—C15—C16 | 119.9 (4) | C27—P2—C33 | 101.5 (2) |
C20—C15—P1 | 121.2 (3) | C27—P2—C21 | 105.1 (2) |
C16—C15—P1 | 118.7 (4) | C33—P2—C21 | 104.02 (19) |
C17—C16—C15 | 118.0 (5) | C27—P2—Ru1 | 116.94 (14) |
C18—C17—C16 | 121.2 (5) | C33—P2—Ru1 | 118.88 (15) |
C17—C18—C19 | 121.0 (5) | C21—P2—Ru1 | 108.91 (15) |
C18—C19—C20 | 119.0 (6) | C2—Ru1—C1 | 91.2 (2) |
C15—C20—C19 | 121.0 (5) | C2—Ru1—P1 | 91.43 (14) |
C22—C21—C26 | 119.6 (4) | C1—Ru1—P1 | 91.15 (14) |
C22—C21—P2 | 120.5 (3) | C2—Ru1—P2 | 90.44 (14) |
C26—C21—P2 | 119.6 (4) | C1—Ru1—P2 | 92.41 (14) |
C21—C22—C23 | 120.7 (4) | P1—Ru1—P2 | 175.94 (4) |
C22—C23—C24 | 118.9 (5) | C2—Ru1—Br2 | 85.61 (14) |
C25—C24—C23 | 120.5 (4) | C1—Ru1—Br2 | 176.52 (14) |
C24—C25—C26 | 121.2 (4) | P1—Ru1—Br2 | 87.63 (3) |
C25—C26—C21 | 119.0 (5) | P2—Ru1—Br2 | 88.92 (3) |
C32—C27—C28 | 118.0 (4) | C2—Ru1—Br1 | 175.74 (13) |
C32—C27—P2 | 123.4 (3) | C1—Ru1—Br1 | 84.77 (14) |
C28—C27—P2 | 118.2 (3) | P1—Ru1—Br1 | 89.93 (3) |
C29—C28—C27 | 119.8 (5) | P2—Ru1—Br1 | 88.46 (3) |
C28—C29—C30 | 121.3 (4) | Br2—Ru1—Br1 | 98.48 (2) |
C8—C3—C4—C5 | −1.7 (6) | C20—C15—P1—C3 | −153.3 (4) |
P1—C3—C4—C5 | 178.0 (3) | C16—C15—P1—C3 | 32.5 (4) |
C3—C4—C5—C6 | 0.3 (7) | C20—C15—P1—Ru1 | 78.8 (4) |
C4—C5—C6—C7 | 1.4 (7) | C16—C15—P1—Ru1 | −95.3 (4) |
C5—C6—C7—C8 | −1.6 (7) | C32—C27—P2—C33 | 91.5 (5) |
C6—C7—C8—C3 | 0.2 (7) | C28—C27—P2—C33 | −81.4 (4) |
C4—C3—C8—C7 | 1.5 (6) | C32—C27—P2—C21 | −16.6 (5) |
P1—C3—C8—C7 | −178.3 (3) | C28—C27—P2—C21 | 170.5 (4) |
C14—C9—C10—C11 | −0.9 (8) | C32—C27—P2—Ru1 | −137.5 (4) |
P1—C9—C10—C11 | −172.4 (4) | C28—C27—P2—Ru1 | 49.6 (4) |
C9—C10—C11—C12 | 0.9 (9) | C34—C33—P2—C27 | −44.7 (3) |
C10—C11—C12—C13 | −1.5 (9) | C38—C33—P2—C27 | 137.5 (3) |
C11—C12—C13—C14 | 2.1 (9) | C34—C33—P2—C21 | 64.2 (4) |
C12—C13—C14—C9 | −2.1 (9) | C38—C33—P2—C21 | −113.5 (3) |
C10—C9—C14—C13 | 1.5 (8) | C34—C33—P2—Ru1 | −174.5 (3) |
P1—C9—C14—C13 | 173.4 (4) | C38—C33—P2—Ru1 | 7.7 (4) |
C20—C15—C16—C17 | 1.1 (7) | C22—C21—P2—C27 | −52.1 (4) |
P1—C15—C16—C17 | 175.3 (4) | C26—C21—P2—C27 | 133.9 (4) |
C15—C16—C17—C18 | 0.4 (8) | C22—C21—P2—C33 | −158.4 (4) |
C16—C17—C18—C19 | −0.5 (8) | C26—C21—P2—C33 | 27.7 (4) |
C17—C18—C19—C20 | −0.9 (8) | C22—C21—P2—Ru1 | 73.9 (4) |
C16—C15—C20—C19 | −2.5 (7) | C26—C21—P2—Ru1 | −100.0 (4) |
P1—C15—C20—C19 | −176.6 (4) | O2—C2—Ru1—C1 | −83 (13) |
C18—C19—C20—C15 | 2.4 (8) | O2—C2—Ru1—P1 | −174 (13) |
C26—C21—C22—C23 | 0.1 (7) | O2—C2—Ru1—P2 | 9 (13) |
P2—C21—C22—C23 | −173.8 (4) | O2—C2—Ru1—Br2 | 98 (13) |
C21—C22—C23—C24 | 0.9 (8) | O2—C2—Ru1—Br1 | −66 (14) |
C22—C23—C24—C25 | −0.9 (8) | O1—C1—Ru1—C2 | −30 (22) |
C23—C24—C25—C26 | −0.2 (8) | O1—C1—Ru1—P1 | 61 (22) |
C24—C25—C26—C21 | 1.2 (7) | O1—C1—Ru1—P2 | −121 (22) |
C22—C21—C26—C25 | −1.2 (7) | O1—C1—Ru1—Br2 | −8 (24) |
P2—C21—C26—C25 | 172.8 (4) | O1—C1—Ru1—Br1 | 151 (100) |
C32—C27—C28—C29 | −0.1 (8) | C9—P1—Ru1—C2 | 104.0 (2) |
P2—C27—C28—C29 | 173.2 (4) | C3—P1—Ru1—C2 | −133.0 (2) |
C27—C28—C29—C30 | 0.3 (9) | C15—P1—Ru1—C2 | −14.6 (2) |
C28—C29—C30—C31 | −0.8 (9) | C9—P1—Ru1—C1 | 12.8 (2) |
C29—C30—C31—C32 | 1.1 (9) | C3—P1—Ru1—C1 | 135.8 (2) |
C30—C31—C32—C27 | −1.0 (9) | C15—P1—Ru1—C1 | −105.8 (2) |
C28—C27—C32—C31 | 0.5 (8) | C9—P1—Ru1—P2 | −138.6 (5) |
P2—C27—C32—C31 | −172.5 (4) | C3—P1—Ru1—P2 | −15.6 (6) |
C38—C33—C34—C35 | 0.4 (6) | C15—P1—Ru1—P2 | 102.9 (6) |
P2—C33—C34—C35 | −177.4 (3) | C9—P1—Ru1—Br2 | −170.45 (18) |
C33—C34—C35—C36 | 0.6 (6) | C3—P1—Ru1—Br2 | −47.45 (15) |
C34—C35—C36—C37 | −0.8 (6) | C15—P1—Ru1—Br2 | 70.98 (17) |
C35—C36—C37—C38 | 0.0 (6) | C9—P1—Ru1—Br1 | −71.96 (18) |
C36—C37—C38—C33 | 1.1 (6) | C3—P1—Ru1—Br1 | 51.04 (15) |
C34—C33—C38—C37 | −1.3 (6) | C15—P1—Ru1—Br1 | 169.47 (17) |
P2—C33—C38—C37 | 176.5 (3) | C27—P2—Ru1—C2 | 10.2 (2) |
C10—C9—P1—C3 | 83.8 (5) | C33—P2—Ru1—C2 | 132.57 (19) |
C14—C9—P1—C3 | −87.7 (4) | C21—P2—Ru1—C2 | −108.7 (2) |
C10—C9—P1—C15 | −23.7 (5) | C27—P2—Ru1—C1 | 101.3 (2) |
C14—C9—P1—C15 | 164.9 (4) | C33—P2—Ru1—C1 | −136.3 (2) |
C10—C9—P1—Ru1 | −144.7 (4) | C21—P2—Ru1—C1 | −17.5 (2) |
C14—C9—P1—Ru1 | 43.8 (4) | C27—P2—Ru1—P1 | −107.3 (6) |
C4—C3—P1—C9 | 128.9 (4) | C33—P2—Ru1—P1 | 15.1 (6) |
C8—C3—P1—C9 | −51.3 (4) | C21—P2—Ru1—P1 | 133.9 (5) |
C4—C3—P1—C15 | −122.4 (4) | C27—P2—Ru1—Br2 | −75.43 (17) |
C8—C3—P1—C15 | 57.4 (4) | C33—P2—Ru1—Br2 | 46.96 (14) |
C4—C3—P1—Ru1 | −0.8 (4) | C21—P2—Ru1—Br2 | 165.73 (17) |
C8—C3—P1—Ru1 | 179.0 (3) | C27—P2—Ru1—Br1 | −173.95 (17) |
C20—C15—P1—C9 | −46.7 (5) | C33—P2—Ru1—Br1 | −51.55 (14) |
C16—C15—P1—C9 | 139.2 (4) | C21—P2—Ru1—Br1 | 67.21 (17) |