




Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536809053884/sj2702sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536809053884/sj2702Isup2.hkl |
CCDC reference: 766693
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean
(C-C) = 0.009 Å
- R factor = 0.043
- wR factor = 0.092
- Data-to-parameter ratio = 21.5
checkCIF/PLATON results
No syntax errors found
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.480 From the CIF: _refine_ls_abs_structure_Flack_su 0.007 PLAT213_ALERT_2_C Atom O5B has ADP max/min Ratio ..... 3.20 prola PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru2B -- C47B .. 6.03 su PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT430_ALERT_2_C Short Inter D...A Contact O2B .. O5B .. 2.88 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 80.95 Perc. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C53 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 29
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 30.07 From the CIF: _reflns_number_total 27898 Count of symmetry unique reflns 15792 Completeness (_total/calc) 176.66% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 12106 Fraction of Friedel pairs measured 0.767 Are heavy atom types Z>Si present yes PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.48 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 14
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
All manipulations were performed under a dry oxygen-free dinitrogen atmosphere using standard Schlenk techniques, all solvents were dried over sodium and distilled from sodium benzophenone ketyl under nitrogen. Tris(4-chlorophenyl)diphenylphosphine (Maybridge) was used as received and bis(diphenylarsino)methanedecacarbonyltriruthenium(0) (Bruce et al., 1983) was prepared by a reported procedure. The title compound was obtained by refluxing equimolar quantities of Ru3(CO)10(µ-Ph2AsCH2AsPh2) (105.5 mg, 0.1 mmol) and tris(4-chlorophenyl)phosphine (36.56 mg, 0.1 mmol) in hexane under a nitrogen atmosphere. Crystals suitable for X-ray diffraction were grown by slow solvent / solvent diffusion of C6H14 into CH2Cl2.
All hydrogen atoms were positioned geometrically and refined using a riding model with C—H = 0.93–0.97 Å and Uiso(H) = 1.2 Ueq(C). The crystal studied is an inversion twin with the refined ratio of twin components being 0.480 (7):0.520 (7).
Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).
2[Ru3(C25H22As2)(C18H12Cl3P)(CO)9]·CHCl3 | F(000) = 5688 |
Mr = 2905.69 | Dx = 1.839 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 9880 reflections |
a = 15.4916 (6) Å | θ = 2.4–28.9° |
b = 32.0500 (11) Å | µ = 2.42 mm−1 |
c = 21.1332 (8) Å | T = 100 K |
V = 10492.8 (7) Å3 | Block, red |
Z = 4 | 0.19 × 0.19 × 0.10 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 27898 independent reflections |
Radiation source: fine-focus sealed tube | 22534 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.052 |
ϕ and ω scans | θmax = 30.1°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | h = −21→21 |
Tmin = 0.654, Tmax = 0.790 | k = −43→45 |
73964 measured reflections | l = −25→29 |
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)] = 0.043 | H-atom parameters constrained |
wR(F2) = 0.092 | w = 1/[σ2(Fo2) + (0.040P)2 + 3.8533P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
27898 reflections | Δρmax = 1.24 e Å−3 |
1298 parameters | Δρmin = −0.77 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 12139 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.480 (7) |
2[Ru3(C25H22As2)(C18H12Cl3P)(CO)9]·CHCl3 | V = 10492.8 (7) Å3 |
Mr = 2905.69 | Z = 4 |
Orthorhombic, Pca21 | Mo Kα radiation |
a = 15.4916 (6) Å | µ = 2.42 mm−1 |
b = 32.0500 (11) Å | T = 100 K |
c = 21.1332 (8) Å | 0.19 × 0.19 × 0.10 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 27898 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | 22534 reflections with I > 2σ(I) |
Tmin = 0.654, Tmax = 0.790 | Rint = 0.052 |
73964 measured reflections |
R[F2 > 2σ(F2)] = 0.043 | H-atom parameters constrained |
wR(F2) = 0.092 | Δρmax = 1.24 e Å−3 |
S = 1.03 | Δρmin = −0.77 e Å−3 |
27898 reflections | Absolute structure: Flack (1983), 12139 Friedel pairs |
1298 parameters | Absolute structure parameter: 0.480 (7) |
1 restraint |
Experimental. The crystal was placed in the cold stream of an Oxford Cyrosystems Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K. |
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 | ||
Ru1A | 0.71961 (3) | 0.902795 (13) | 0.74015 (2) | 0.01573 (9) | |
Ru2A | 0.76030 (3) | 0.889859 (13) | 0.87170 (2) | 0.01597 (9) | |
Ru3A | 0.66115 (3) | 0.829574 (13) | 0.80543 (2) | 0.01663 (9) | |
As1A | 0.79716 (3) | 0.968408 (16) | 0.73567 (3) | 0.01486 (11) | |
As2A | 0.86050 (3) | 0.947998 (17) | 0.87988 (3) | 0.01465 (11) | |
Cl1A | 0.43461 (12) | 0.65412 (5) | 0.93450 (8) | 0.0421 (4) | |
Cl2A | 0.25032 (11) | 0.84215 (5) | 0.58560 (9) | 0.0397 (4) | |
Cl3A | 0.79590 (12) | 0.69040 (5) | 0.52357 (8) | 0.0402 (4) | |
P1A | 0.58346 (9) | 0.78529 (4) | 0.73821 (7) | 0.0184 (3) | |
O1A | 0.5473 (3) | 0.94607 (14) | 0.7690 (2) | 0.0298 (10) | |
O2A | 0.6491 (3) | 0.88986 (16) | 0.6077 (2) | 0.0400 (12) | |
O3A | 0.8980 (3) | 0.86474 (16) | 0.7167 (3) | 0.0479 (14) | |
O4A | 0.9222 (3) | 0.83606 (14) | 0.8517 (2) | 0.0382 (12) | |
O5A | 0.7450 (4) | 0.85500 (17) | 1.0054 (2) | 0.0487 (14) | |
O6A | 0.6039 (3) | 0.94517 (15) | 0.9014 (2) | 0.0343 (11) | |
O7A | 0.4926 (3) | 0.87316 (13) | 0.8457 (2) | 0.0269 (9) | |
O8A | 0.6578 (3) | 0.77439 (13) | 0.9213 (2) | 0.0321 (10) | |
O9A | 0.8254 (3) | 0.78334 (13) | 0.7642 (2) | 0.0339 (10) | |
C1A | 0.8675 (4) | 0.98065 (18) | 0.6608 (3) | 0.0190 (12) | |
C2A | 0.9114 (4) | 1.01815 (18) | 0.6577 (3) | 0.0210 (12) | |
H2AA | 0.9063 | 1.0376 | 0.6901 | 0.025* | |
C3A | 0.9635 (4) | 1.0265 (2) | 0.6054 (3) | 0.0269 (14) | |
H3AA | 0.9933 | 1.0517 | 0.6031 | 0.032* | |
C4A | 0.9709 (4) | 0.99839 (19) | 0.5582 (3) | 0.0286 (14) | |
H4AA | 1.0049 | 1.0046 | 0.5232 | 0.034* | |
C5A | 0.9286 (4) | 0.96040 (19) | 0.5614 (3) | 0.0254 (13) | |
H5AA | 0.9353 | 0.9409 | 0.5291 | 0.030* | |
C6A | 0.8760 (4) | 0.95147 (19) | 0.6130 (3) | 0.0223 (12) | |
H6AA | 0.8468 | 0.9261 | 0.6153 | 0.027* | |
C7A | 0.7301 (3) | 1.01969 (17) | 0.7408 (3) | 0.0180 (11) | |
C8A | 0.7528 (4) | 1.05358 (18) | 0.7793 (3) | 0.0270 (13) | |
H8AA | 0.8005 | 1.0520 | 0.8059 | 0.032* | |
C9A | 0.7030 (5) | 1.0894 (2) | 0.7769 (3) | 0.0368 (17) | |
H9AA | 0.7182 | 1.1120 | 0.8020 | 0.044* | |
C10A | 0.6322 (5) | 1.0923 (2) | 0.7386 (4) | 0.0391 (17) | |
H10A | 0.5999 | 1.1167 | 0.7378 | 0.047* | |
C11A | 0.6084 (4) | 1.05847 (19) | 0.7008 (3) | 0.0285 (14) | |
H11A | 0.5601 | 1.0601 | 0.6748 | 0.034* | |
C12A | 0.6583 (4) | 1.02217 (19) | 0.7026 (3) | 0.0241 (13) | |
H12A | 0.6428 | 0.9994 | 0.6777 | 0.029* | |
C13A | 0.8905 (4) | 0.97306 (17) | 0.7977 (3) | 0.0189 (11) | |
H13A | 0.9042 | 1.0023 | 0.8039 | 0.023* | |
H13B | 0.9416 | 0.9594 | 0.7811 | 0.023* | |
C14A | 0.8387 (4) | 0.99512 (17) | 0.9355 (3) | 0.0194 (12) | |
C15A | 0.7887 (4) | 0.98787 (18) | 0.9887 (3) | 0.0218 (12) | |
H15A | 0.7599 | 0.9626 | 0.9936 | 0.026* | |
C16A | 0.7821 (4) | 1.0185 (2) | 1.0343 (3) | 0.0294 (14) | |
H16A | 0.7489 | 1.0137 | 1.0702 | 0.035* | |
C17A | 0.8239 (4) | 1.0565 (2) | 1.0274 (3) | 0.0292 (14) | |
H17A | 0.8196 | 1.0768 | 1.0586 | 0.035* | |
C18A | 0.8718 (4) | 1.06361 (19) | 0.9739 (3) | 0.0266 (14) | |
H18A | 0.8990 | 1.0892 | 0.9686 | 0.032* | |
C19A | 0.8803 (4) | 1.03319 (18) | 0.9274 (3) | 0.0223 (12) | |
H19A | 0.9134 | 1.0382 | 0.8914 | 0.027* | |
C20A | 0.9736 (3) | 0.93291 (17) | 0.9125 (3) | 0.0187 (11) | |
C21A | 0.9755 (4) | 0.90174 (17) | 0.9605 (3) | 0.0247 (13) | |
H21A | 0.9247 | 0.8894 | 0.9746 | 0.030* | |
C22A | 1.0539 (4) | 0.8904 (2) | 0.9856 (3) | 0.0358 (16) | |
H22A | 1.0553 | 0.8701 | 1.0170 | 0.043* | |
C23A | 1.1295 (4) | 0.9077 (2) | 0.9661 (3) | 0.0361 (16) | |
H23A | 1.1818 | 0.8987 | 0.9829 | 0.043* | |
C24A | 1.1274 (4) | 0.9389 (2) | 0.9212 (4) | 0.0417 (19) | |
H24A | 1.1785 | 0.9518 | 0.9090 | 0.050* | |
C25A | 1.0485 (4) | 0.9515 (2) | 0.8937 (3) | 0.0284 (14) | |
H25A | 1.0476 | 0.9723 | 0.8630 | 0.034* | |
C26A | 0.5353 (4) | 0.74395 (16) | 0.7869 (2) | 0.0194 (11) | |
C27A | 0.5848 (4) | 0.71001 (17) | 0.8077 (3) | 0.0274 (13) | |
H27A | 0.6397 | 0.7061 | 0.7909 | 0.033* | |
C28A | 0.5546 (4) | 0.68241 (18) | 0.8520 (3) | 0.0285 (13) | |
H28A | 0.5880 | 0.6598 | 0.8645 | 0.034* | |
C29A | 0.4731 (4) | 0.68876 (18) | 0.8778 (3) | 0.0257 (12) | |
C30A | 0.4237 (4) | 0.72151 (19) | 0.8587 (3) | 0.0288 (13) | |
H30A | 0.3688 | 0.7253 | 0.8756 | 0.035* | |
C31A | 0.4554 (4) | 0.74938 (18) | 0.8139 (3) | 0.0273 (13) | |
H31A | 0.4218 | 0.7721 | 0.8020 | 0.033* | |
C32A | 0.4898 (3) | 0.80376 (16) | 0.6923 (2) | 0.0188 (11) | |
C33A | 0.4661 (4) | 0.84513 (16) | 0.6901 (3) | 0.0224 (12) | |
H33A | 0.4999 | 0.8649 | 0.7106 | 0.027* | |
C34A | 0.3927 (5) | 0.8577 (2) | 0.6579 (3) | 0.0338 (15) | |
H34A | 0.3757 | 0.8856 | 0.6581 | 0.041* | |
C35A | 0.3450 (4) | 0.82813 (18) | 0.6256 (3) | 0.0268 (13) | |
C36A | 0.3686 (4) | 0.78665 (16) | 0.6257 (3) | 0.0225 (12) | |
H36A | 0.3360 | 0.7671 | 0.6036 | 0.027* | |
C37A | 0.4406 (3) | 0.77448 (16) | 0.6586 (3) | 0.0223 (12) | |
H37A | 0.4569 | 0.7466 | 0.6587 | 0.027* | |
C38A | 0.6430 (4) | 0.75671 (16) | 0.6761 (3) | 0.0190 (11) | |
C39A | 0.6216 (4) | 0.71621 (16) | 0.6575 (3) | 0.0233 (12) | |
H39A | 0.5766 | 0.7023 | 0.6776 | 0.028* | |
C40A | 0.6665 (4) | 0.69638 (17) | 0.6094 (3) | 0.0259 (13) | |
H40A | 0.6509 | 0.6696 | 0.5968 | 0.031* | |
C41A | 0.7348 (4) | 0.71658 (17) | 0.5801 (3) | 0.0279 (13) | |
C42A | 0.7567 (4) | 0.75708 (18) | 0.5968 (3) | 0.0294 (13) | |
H42A | 0.8017 | 0.7708 | 0.5764 | 0.035* | |
C43A | 0.7105 (4) | 0.77692 (16) | 0.6446 (3) | 0.0245 (12) | |
H43A | 0.7248 | 0.8041 | 0.6559 | 0.029* | |
C44A | 0.6112 (3) | 0.92893 (17) | 0.7615 (3) | 0.0169 (11) | |
C45A | 0.6775 (4) | 0.89446 (19) | 0.6566 (3) | 0.0258 (13) | |
C46A | 0.8294 (4) | 0.87641 (19) | 0.7277 (3) | 0.0268 (14) | |
C47A | 0.8602 (4) | 0.85520 (19) | 0.8551 (3) | 0.0264 (14) | |
C48A | 0.7537 (4) | 0.86776 (18) | 0.9554 (3) | 0.0244 (13) | |
C49A | 0.6608 (4) | 0.92373 (19) | 0.8869 (3) | 0.0225 (12) | |
C50A | 0.5572 (4) | 0.85929 (17) | 0.8307 (3) | 0.0209 (12) | |
C51A | 0.6575 (3) | 0.79496 (17) | 0.8782 (3) | 0.0224 (12) | |
C52A | 0.7664 (4) | 0.80307 (18) | 0.7795 (3) | 0.0240 (13) | |
Ru1B | 0.76562 (3) | 0.404684 (13) | 0.21133 (2) | 0.01615 (9) | |
Ru2B | 0.71762 (3) | 0.390935 (14) | 0.08150 (2) | 0.01571 (9) | |
Ru3B | 0.82420 (3) | 0.331820 (13) | 0.14264 (2) | 0.01630 (9) | |
As1B | 0.69289 (3) | 0.471718 (17) | 0.21422 (3) | 0.01617 (11) | |
As2B | 0.61823 (3) | 0.448989 (17) | 0.07413 (3) | 0.01516 (11) | |
Cl1B | 1.23194 (11) | 0.36598 (7) | 0.33938 (9) | 0.0486 (5) | |
Cl2B | 0.70877 (12) | 0.17846 (6) | 0.39212 (9) | 0.0480 (5) | |
Cl3B | 1.03218 (12) | 0.15085 (5) | −0.00982 (8) | 0.0367 (4) | |
P1B | 0.91864 (9) | 0.28571 (5) | 0.19197 (7) | 0.0193 (3) | |
O1B | 0.5867 (3) | 0.37206 (15) | 0.2505 (2) | 0.0379 (12) | |
O2B | 0.8387 (3) | 0.40260 (16) | 0.3447 (2) | 0.0404 (12) | |
O3B | 0.9418 (3) | 0.44198 (13) | 0.1757 (2) | 0.0288 (10) | |
O4B | 0.8718 (3) | 0.44566 (15) | 0.0440 (2) | 0.0350 (11) | |
O5B | 0.7101 (3) | 0.35180 (16) | −0.0490 (2) | 0.0439 (13) | |
O6B | 0.5676 (3) | 0.33425 (13) | 0.1214 (2) | 0.0340 (11) | |
O7B | 0.6812 (3) | 0.29361 (12) | 0.2249 (2) | 0.0312 (10) | |
O8B | 0.7804 (3) | 0.27596 (12) | 0.0315 (2) | 0.0344 (10) | |
O9B | 0.9868 (3) | 0.37323 (13) | 0.0875 (2) | 0.0298 (10) | |
C1B | 0.6292 (3) | 0.48489 (19) | 0.2911 (3) | 0.0202 (12) | |
C2B | 0.5829 (4) | 0.52199 (19) | 0.2950 (3) | 0.0287 (14) | |
H2BA | 0.5841 | 0.5409 | 0.2616 | 0.034* | |
C3B | 0.5350 (5) | 0.5308 (2) | 0.3490 (3) | 0.0315 (15) | |
H3BA | 0.5031 | 0.5553 | 0.3514 | 0.038* | |
C4B | 0.5346 (4) | 0.5034 (2) | 0.3989 (3) | 0.0322 (16) | |
H4BA | 0.5031 | 0.5095 | 0.4352 | 0.039* | |
C5B | 0.5810 (4) | 0.4665 (2) | 0.3954 (3) | 0.0269 (14) | |
H5BA | 0.5808 | 0.4481 | 0.4294 | 0.032* | |
C6B | 0.6275 (4) | 0.4571 (2) | 0.3414 (3) | 0.0245 (13) | |
H6BA | 0.6577 | 0.4321 | 0.3389 | 0.029* | |
C7B | 0.7590 (4) | 0.52269 (18) | 0.2058 (3) | 0.0219 (12) | |
C8B | 0.7296 (4) | 0.55764 (19) | 0.1754 (3) | 0.0303 (15) | |
H8BA | 0.6770 | 0.5566 | 0.1543 | 0.036* | |
C9B | 0.7772 (5) | 0.5950 (2) | 0.1753 (4) | 0.0412 (18) | |
H9BA | 0.7574 | 0.6184 | 0.1537 | 0.049* | |
C10B | 0.8549 (5) | 0.5958 (2) | 0.2083 (4) | 0.0389 (17) | |
H10B | 0.8868 | 0.6204 | 0.2096 | 0.047* | |
C11B | 0.8848 (4) | 0.5614 (2) | 0.2388 (3) | 0.0360 (16) | |
H11B | 0.9371 | 0.5626 | 0.2603 | 0.043* | |
C12B | 0.8379 (4) | 0.52451 (19) | 0.2380 (3) | 0.0259 (13) | |
H12B | 0.8588 | 0.5010 | 0.2589 | 0.031* | |
C13B | 0.5951 (3) | 0.47638 (18) | 0.1548 (2) | 0.0184 (11) | |
H13C | 0.5442 | 0.4640 | 0.1738 | 0.022* | |
H13D | 0.5828 | 0.5056 | 0.1472 | 0.022* | |
C14B | 0.5029 (4) | 0.43323 (18) | 0.0468 (3) | 0.0202 (12) | |
C15B | 0.4308 (4) | 0.4566 (2) | 0.0619 (3) | 0.0253 (13) | |
H15B | 0.4362 | 0.4798 | 0.0880 | 0.030* | |
C16B | 0.3502 (4) | 0.4457 (2) | 0.0382 (3) | 0.0330 (15) | |
H16B | 0.3026 | 0.4625 | 0.0468 | 0.040* | |
C17B | 0.3405 (4) | 0.4113 (2) | 0.0032 (3) | 0.0357 (16) | |
H17B | 0.2858 | 0.4037 | −0.0107 | 0.043* | |
C18B | 0.4118 (4) | 0.3865 (2) | −0.0129 (3) | 0.0319 (14) | |
H18B | 0.4050 | 0.3626 | −0.0373 | 0.038* | |
C19B | 0.4932 (4) | 0.39849 (18) | 0.0085 (3) | 0.0253 (13) | |
H19B | 0.5415 | 0.3830 | −0.0030 | 0.030* | |
C20B | 0.6397 (3) | 0.49514 (18) | 0.0165 (3) | 0.0176 (11) | |
C21B | 0.6873 (4) | 0.48708 (19) | −0.0379 (3) | 0.0232 (12) | |
H21B | 0.7145 | 0.4615 | −0.0434 | 0.028* | |
C22B | 0.6938 (4) | 0.5183 (2) | −0.0849 (3) | 0.0300 (14) | |
H22B | 0.7263 | 0.5136 | −0.1212 | 0.036* | |
C23B | 0.6513 (4) | 0.55585 (19) | −0.0764 (3) | 0.0279 (14) | |
H23B | 0.6528 | 0.5758 | −0.1084 | 0.034* | |
C24B | 0.6069 (4) | 0.56427 (19) | −0.0217 (3) | 0.0254 (13) | |
H24B | 0.5823 | 0.5904 | −0.0156 | 0.030* | |
C25B | 0.5986 (4) | 0.53407 (17) | 0.0241 (3) | 0.0225 (12) | |
H25B | 0.5660 | 0.5393 | 0.0602 | 0.027* | |
C26B | 1.0114 (4) | 0.30885 (16) | 0.2309 (3) | 0.0222 (12) | |
C27B | 1.0950 (4) | 0.29864 (18) | 0.2171 (3) | 0.0269 (12) | |
H27B | 1.1059 | 0.2789 | 0.1858 | 0.032* | |
C28B | 1.1641 (4) | 0.31693 (19) | 0.2486 (3) | 0.0335 (14) | |
H28B | 1.2206 | 0.3100 | 0.2382 | 0.040* | |
C29B | 1.1470 (4) | 0.3453 (2) | 0.2951 (3) | 0.0304 (14) | |
C30B | 1.0650 (4) | 0.35748 (19) | 0.3093 (3) | 0.0332 (15) | |
H30B | 1.0548 | 0.3776 | 0.3402 | 0.040* | |
C31B | 0.9973 (4) | 0.3392 (2) | 0.2768 (3) | 0.0352 (16) | |
H31B | 0.9411 | 0.3475 | 0.2858 | 0.042* | |
C32B | 0.8686 (4) | 0.25350 (18) | 0.2524 (3) | 0.0239 (13) | |
C33B | 0.8762 (5) | 0.2596 (2) | 0.3172 (3) | 0.0425 (18) | |
H33B | 0.9137 | 0.2799 | 0.3325 | 0.051* | |
C34B | 0.8283 (5) | 0.2357 (3) | 0.3597 (3) | 0.049 (2) | |
H34B | 0.8355 | 0.2397 | 0.4030 | 0.059* | |
C35B | 0.7712 (4) | 0.2068 (2) | 0.3386 (3) | 0.0373 (16) | |
C36B | 0.7611 (4) | 0.19962 (18) | 0.2742 (3) | 0.0298 (13) | |
H36B | 0.7223 | 0.1797 | 0.2597 | 0.036* | |
C37B | 0.8098 (4) | 0.22274 (17) | 0.2322 (3) | 0.0286 (13) | |
H37B | 0.8035 | 0.2179 | 0.1891 | 0.034* | |
C38B | 0.9646 (4) | 0.24721 (17) | 0.1374 (3) | 0.0208 (11) | |
C39B | 0.9812 (4) | 0.20657 (19) | 0.1534 (3) | 0.0331 (14) | |
H39B | 0.9776 | 0.1988 | 0.1957 | 0.040* | |
C40B | 1.0030 (4) | 0.17686 (19) | 0.1093 (3) | 0.0329 (15) | |
H40B | 1.0125 | 0.1494 | 0.1215 | 0.039* | |
C41B | 1.0105 (4) | 0.18817 (18) | 0.0477 (3) | 0.0273 (14) | |
C42B | 1.0025 (4) | 0.22937 (18) | 0.0293 (3) | 0.0300 (13) | |
H42B | 1.0131 | 0.2371 | −0.0124 | 0.036* | |
C43B | 0.9788 (4) | 0.25862 (17) | 0.0732 (3) | 0.0260 (12) | |
H43B | 0.9719 | 0.2863 | 0.0609 | 0.031* | |
C44B | 0.6542 (4) | 0.38193 (18) | 0.2335 (3) | 0.0244 (12) | |
C45B | 0.8092 (4) | 0.40198 (19) | 0.2940 (3) | 0.0270 (13) | |
C46B | 0.8754 (4) | 0.42610 (18) | 0.1845 (3) | 0.0209 (12) | |
C47B | 0.8165 (4) | 0.42541 (19) | 0.0607 (3) | 0.0241 (13) | |
C48B | 0.7119 (4) | 0.3673 (2) | 0.0001 (3) | 0.0288 (14) | |
C49B | 0.6249 (4) | 0.35482 (18) | 0.1088 (3) | 0.0210 (12) | |
C50B | 0.7320 (4) | 0.31035 (18) | 0.1952 (3) | 0.0227 (12) | |
C51B | 0.7993 (4) | 0.29710 (17) | 0.0731 (3) | 0.0247 (12) | |
C52B | 0.9240 (4) | 0.35981 (18) | 0.1074 (3) | 0.0217 (12) | |
Cl4 | 0.92574 (16) | 0.79197 (6) | 1.01220 (10) | 0.0600 (6) | |
Cl5 | 0.87858 (17) | 0.73493 (7) | 0.91326 (12) | 0.0761 (8) | |
Cl6 | 1.03351 (14) | 0.72054 (7) | 0.98448 (11) | 0.0591 (6) | |
C53 | 0.9641 (5) | 0.7592 (2) | 0.9540 (3) | 0.0466 (19) | |
H53A | 0.9968 | 0.7760 | 0.9236 | 0.056* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1A | 0.0220 (2) | 0.0141 (2) | 0.0111 (2) | −0.00134 (15) | −0.00042 (17) | 0.00084 (18) |
Ru2A | 0.0187 (2) | 0.0162 (2) | 0.0130 (2) | −0.00366 (16) | −0.00208 (17) | 0.00232 (17) |
Ru3A | 0.0217 (2) | 0.0133 (2) | 0.0148 (2) | −0.00346 (16) | −0.00155 (17) | 0.00089 (18) |
As1A | 0.0200 (3) | 0.0148 (3) | 0.0098 (3) | −0.0013 (2) | 0.0006 (2) | 0.0013 (2) |
As2A | 0.0175 (2) | 0.0157 (3) | 0.0107 (3) | −0.0025 (2) | −0.0010 (2) | 0.0005 (2) |
Cl1A | 0.0538 (11) | 0.0366 (9) | 0.0359 (9) | 0.0005 (8) | 0.0132 (8) | 0.0160 (7) |
Cl2A | 0.0397 (9) | 0.0349 (8) | 0.0445 (10) | 0.0019 (7) | −0.0166 (8) | 0.0117 (7) |
Cl3A | 0.0551 (11) | 0.0297 (8) | 0.0357 (9) | 0.0026 (7) | 0.0142 (8) | −0.0075 (7) |
P1A | 0.0237 (7) | 0.0138 (6) | 0.0178 (7) | −0.0018 (5) | −0.0041 (6) | 0.0004 (6) |
O1A | 0.024 (2) | 0.035 (3) | 0.030 (2) | 0.0037 (19) | −0.0022 (18) | 0.006 (2) |
O2A | 0.052 (3) | 0.052 (3) | 0.016 (2) | 0.000 (2) | −0.006 (2) | −0.010 (2) |
O3A | 0.048 (3) | 0.045 (3) | 0.051 (3) | 0.020 (2) | 0.023 (3) | 0.013 (3) |
O4A | 0.035 (3) | 0.030 (2) | 0.050 (3) | 0.004 (2) | −0.009 (2) | −0.014 (2) |
O5A | 0.054 (3) | 0.072 (4) | 0.021 (3) | −0.024 (3) | −0.007 (2) | 0.018 (2) |
O6A | 0.031 (2) | 0.048 (3) | 0.023 (2) | 0.004 (2) | −0.0027 (19) | −0.012 (2) |
O7A | 0.027 (2) | 0.026 (2) | 0.028 (2) | 0.0024 (17) | 0.0017 (18) | 0.0024 (18) |
O8A | 0.040 (3) | 0.032 (2) | 0.024 (2) | −0.0026 (19) | −0.0049 (19) | 0.0146 (19) |
O9A | 0.033 (2) | 0.028 (2) | 0.040 (3) | 0.0027 (19) | −0.002 (2) | −0.011 (2) |
C1A | 0.025 (3) | 0.019 (3) | 0.013 (3) | 0.004 (2) | 0.005 (2) | 0.004 (2) |
C2A | 0.031 (3) | 0.018 (3) | 0.014 (3) | −0.004 (2) | −0.003 (2) | 0.001 (2) |
C3A | 0.034 (3) | 0.025 (3) | 0.021 (3) | −0.001 (3) | 0.001 (3) | 0.010 (3) |
C4A | 0.032 (3) | 0.030 (3) | 0.024 (3) | 0.001 (3) | 0.011 (3) | 0.009 (3) |
C5A | 0.036 (3) | 0.027 (3) | 0.013 (3) | 0.011 (2) | 0.004 (2) | −0.001 (2) |
C6A | 0.026 (3) | 0.024 (3) | 0.017 (3) | −0.001 (2) | 0.000 (2) | 0.004 (2) |
C7A | 0.027 (3) | 0.011 (2) | 0.015 (3) | 0.0003 (19) | 0.009 (2) | 0.003 (2) |
C8A | 0.029 (3) | 0.025 (3) | 0.027 (3) | 0.003 (3) | −0.003 (3) | −0.002 (3) |
C9A | 0.061 (5) | 0.018 (3) | 0.031 (4) | 0.001 (3) | −0.002 (3) | −0.004 (3) |
C10A | 0.052 (4) | 0.029 (4) | 0.036 (4) | 0.014 (3) | 0.004 (4) | 0.003 (3) |
C11A | 0.030 (3) | 0.024 (3) | 0.031 (4) | 0.007 (2) | −0.001 (3) | 0.006 (3) |
C12A | 0.034 (3) | 0.021 (3) | 0.017 (3) | 0.001 (2) | 0.004 (2) | 0.004 (2) |
C13A | 0.022 (3) | 0.021 (3) | 0.013 (3) | −0.004 (2) | −0.001 (2) | 0.002 (2) |
C14A | 0.024 (3) | 0.016 (3) | 0.018 (3) | −0.003 (2) | −0.007 (2) | 0.002 (2) |
C15A | 0.028 (3) | 0.024 (3) | 0.014 (3) | 0.000 (2) | 0.003 (2) | −0.004 (2) |
C16A | 0.029 (3) | 0.038 (4) | 0.021 (3) | 0.005 (3) | −0.003 (3) | −0.011 (3) |
C17A | 0.034 (3) | 0.028 (3) | 0.025 (3) | 0.007 (3) | −0.007 (3) | −0.009 (3) |
C18A | 0.035 (3) | 0.016 (3) | 0.029 (4) | 0.003 (2) | −0.009 (3) | −0.009 (3) |
C19A | 0.023 (3) | 0.026 (3) | 0.017 (3) | −0.003 (2) | −0.001 (2) | −0.002 (2) |
C20A | 0.017 (3) | 0.020 (3) | 0.018 (3) | −0.001 (2) | −0.001 (2) | −0.005 (2) |
C21A | 0.026 (3) | 0.023 (3) | 0.025 (3) | 0.000 (2) | −0.009 (2) | 0.002 (2) |
C22A | 0.044 (4) | 0.026 (3) | 0.037 (4) | −0.003 (3) | −0.023 (3) | 0.001 (3) |
C23A | 0.025 (3) | 0.049 (4) | 0.034 (4) | 0.007 (3) | −0.010 (3) | −0.003 (3) |
C24A | 0.027 (3) | 0.062 (5) | 0.037 (4) | −0.013 (3) | −0.005 (3) | −0.011 (4) |
C25A | 0.028 (3) | 0.033 (3) | 0.025 (3) | −0.004 (3) | −0.004 (3) | −0.002 (3) |
C26A | 0.025 (3) | 0.018 (3) | 0.015 (3) | −0.006 (2) | −0.003 (2) | −0.001 (2) |
C27A | 0.027 (3) | 0.023 (3) | 0.032 (3) | −0.002 (2) | 0.007 (3) | 0.006 (3) |
C28A | 0.036 (3) | 0.024 (3) | 0.026 (3) | 0.000 (3) | −0.001 (3) | 0.011 (2) |
C29A | 0.032 (3) | 0.023 (3) | 0.022 (3) | −0.004 (2) | −0.001 (3) | 0.007 (2) |
C30A | 0.026 (3) | 0.038 (3) | 0.022 (3) | 0.001 (3) | 0.004 (2) | 0.001 (3) |
C31A | 0.035 (3) | 0.023 (3) | 0.024 (3) | −0.001 (2) | 0.000 (3) | 0.003 (2) |
C32A | 0.022 (3) | 0.020 (3) | 0.015 (3) | 0.002 (2) | −0.002 (2) | −0.001 (2) |
C33A | 0.035 (3) | 0.015 (3) | 0.017 (3) | −0.006 (2) | −0.004 (2) | −0.003 (2) |
C34A | 0.045 (4) | 0.024 (3) | 0.033 (4) | 0.008 (3) | −0.002 (3) | 0.007 (3) |
C35A | 0.029 (3) | 0.026 (3) | 0.026 (3) | 0.001 (2) | −0.006 (2) | 0.008 (2) |
C36A | 0.025 (3) | 0.020 (3) | 0.022 (3) | −0.002 (2) | −0.005 (2) | −0.004 (2) |
C37A | 0.022 (3) | 0.015 (2) | 0.030 (3) | −0.003 (2) | −0.006 (2) | −0.003 (2) |
C38A | 0.025 (3) | 0.012 (2) | 0.020 (3) | 0.003 (2) | −0.001 (2) | 0.000 (2) |
C39A | 0.028 (3) | 0.018 (3) | 0.024 (3) | −0.003 (2) | −0.007 (2) | 0.000 (2) |
C40A | 0.039 (3) | 0.014 (3) | 0.025 (3) | 0.002 (2) | −0.004 (3) | −0.006 (2) |
C41A | 0.043 (4) | 0.021 (3) | 0.020 (3) | 0.002 (2) | 0.000 (3) | −0.002 (2) |
C42A | 0.033 (3) | 0.024 (3) | 0.030 (3) | 0.004 (3) | 0.006 (3) | 0.002 (2) |
C43A | 0.038 (3) | 0.012 (2) | 0.023 (3) | −0.002 (2) | −0.003 (3) | −0.002 (2) |
C44A | 0.020 (3) | 0.020 (3) | 0.011 (3) | −0.003 (2) | −0.003 (2) | 0.003 (2) |
C45A | 0.039 (3) | 0.019 (3) | 0.020 (3) | 0.002 (2) | 0.002 (3) | −0.009 (2) |
C46A | 0.032 (3) | 0.022 (3) | 0.026 (3) | 0.005 (2) | 0.007 (3) | 0.005 (2) |
C47A | 0.026 (3) | 0.020 (3) | 0.033 (4) | −0.002 (2) | −0.008 (3) | −0.001 (3) |
C48A | 0.028 (3) | 0.028 (3) | 0.017 (3) | −0.016 (3) | −0.005 (2) | 0.003 (2) |
C49A | 0.026 (3) | 0.029 (3) | 0.012 (3) | −0.001 (2) | −0.007 (2) | −0.006 (2) |
C50A | 0.032 (3) | 0.012 (3) | 0.019 (3) | −0.001 (2) | −0.004 (2) | 0.001 (2) |
C51A | 0.025 (3) | 0.019 (3) | 0.023 (3) | −0.002 (2) | 0.002 (2) | 0.004 (2) |
C52A | 0.025 (3) | 0.024 (3) | 0.023 (3) | −0.009 (2) | −0.002 (2) | −0.002 (2) |
Ru1B | 0.0216 (2) | 0.0152 (2) | 0.0117 (2) | 0.00039 (16) | 0.00004 (17) | 0.00054 (18) |
Ru2B | 0.0201 (2) | 0.0162 (2) | 0.0108 (2) | 0.00123 (16) | 0.00079 (16) | 0.00046 (17) |
Ru3B | 0.0188 (2) | 0.0151 (2) | 0.0151 (2) | 0.00133 (16) | 0.00044 (17) | 0.00062 (18) |
As1B | 0.0215 (3) | 0.0158 (3) | 0.0112 (3) | −0.0002 (2) | 0.0019 (2) | −0.0004 (2) |
As2B | 0.0191 (3) | 0.0155 (3) | 0.0109 (3) | 0.0010 (2) | 0.0008 (2) | 0.0007 (2) |
Cl1B | 0.0334 (9) | 0.0691 (12) | 0.0433 (10) | −0.0160 (8) | −0.0034 (8) | −0.0224 (9) |
Cl2B | 0.0498 (11) | 0.0529 (11) | 0.0411 (10) | −0.0019 (8) | 0.0086 (8) | 0.0171 (8) |
Cl3B | 0.0533 (10) | 0.0245 (8) | 0.0321 (9) | −0.0027 (7) | 0.0119 (7) | −0.0108 (6) |
P1B | 0.0207 (7) | 0.0173 (7) | 0.0199 (7) | 0.0037 (5) | −0.0028 (5) | −0.0021 (6) |
O1B | 0.037 (3) | 0.038 (3) | 0.039 (3) | −0.008 (2) | 0.019 (2) | −0.003 (2) |
O2B | 0.051 (3) | 0.052 (3) | 0.018 (2) | 0.008 (2) | −0.006 (2) | 0.002 (2) |
O3B | 0.029 (2) | 0.028 (2) | 0.029 (2) | −0.0019 (18) | 0.0006 (19) | −0.0055 (19) |
O4B | 0.032 (3) | 0.043 (3) | 0.029 (3) | −0.006 (2) | 0.001 (2) | 0.024 (2) |
O5B | 0.059 (3) | 0.057 (3) | 0.015 (2) | 0.020 (3) | −0.009 (2) | −0.018 (2) |
O6B | 0.032 (2) | 0.030 (2) | 0.040 (3) | −0.0105 (19) | −0.014 (2) | 0.011 (2) |
O7B | 0.032 (2) | 0.024 (2) | 0.038 (3) | 0.0009 (17) | 0.0086 (19) | 0.0082 (19) |
O8B | 0.051 (3) | 0.026 (2) | 0.027 (2) | −0.002 (2) | −0.005 (2) | −0.0023 (19) |
O9B | 0.030 (2) | 0.026 (2) | 0.034 (3) | −0.0025 (17) | 0.007 (2) | 0.0031 (19) |
C1B | 0.021 (3) | 0.028 (3) | 0.012 (3) | −0.002 (2) | 0.000 (2) | −0.003 (2) |
C2B | 0.036 (3) | 0.026 (3) | 0.025 (3) | −0.001 (3) | 0.006 (3) | −0.003 (3) |
C3B | 0.046 (4) | 0.022 (3) | 0.026 (4) | 0.000 (3) | 0.011 (3) | −0.006 (3) |
C4B | 0.041 (4) | 0.038 (4) | 0.018 (3) | −0.009 (3) | 0.010 (3) | −0.012 (3) |
C5B | 0.035 (3) | 0.035 (4) | 0.011 (3) | −0.004 (3) | 0.002 (2) | 0.002 (2) |
C6B | 0.035 (3) | 0.021 (3) | 0.018 (3) | −0.004 (2) | −0.003 (2) | 0.004 (2) |
C7B | 0.025 (3) | 0.023 (3) | 0.018 (3) | 0.004 (2) | 0.004 (2) | −0.003 (2) |
C8B | 0.039 (4) | 0.019 (3) | 0.033 (4) | −0.003 (3) | 0.004 (3) | −0.005 (3) |
C9B | 0.059 (5) | 0.025 (3) | 0.039 (4) | −0.001 (3) | 0.014 (4) | 0.007 (3) |
C10B | 0.055 (4) | 0.024 (3) | 0.038 (4) | −0.016 (3) | 0.005 (4) | −0.009 (3) |
C11B | 0.031 (3) | 0.042 (4) | 0.035 (4) | −0.007 (3) | 0.012 (3) | −0.014 (3) |
C12B | 0.033 (3) | 0.022 (3) | 0.023 (3) | −0.002 (2) | 0.007 (3) | −0.002 (3) |
C13B | 0.022 (3) | 0.023 (3) | 0.010 (3) | −0.002 (2) | 0.000 (2) | 0.001 (2) |
C14B | 0.024 (3) | 0.022 (3) | 0.015 (3) | −0.005 (2) | −0.008 (2) | 0.009 (2) |
C15B | 0.025 (3) | 0.036 (3) | 0.015 (3) | 0.006 (2) | 0.004 (2) | 0.006 (2) |
C16B | 0.025 (3) | 0.040 (4) | 0.034 (4) | 0.009 (3) | −0.003 (3) | 0.012 (3) |
C17B | 0.030 (3) | 0.039 (4) | 0.039 (4) | −0.005 (3) | −0.008 (3) | 0.016 (3) |
C18B | 0.036 (3) | 0.025 (3) | 0.035 (4) | −0.007 (3) | −0.011 (3) | 0.000 (3) |
C19B | 0.032 (3) | 0.021 (3) | 0.023 (3) | 0.002 (2) | −0.005 (2) | 0.000 (2) |
C20B | 0.014 (2) | 0.027 (3) | 0.012 (3) | −0.003 (2) | −0.005 (2) | 0.001 (2) |
C21B | 0.024 (3) | 0.030 (3) | 0.016 (3) | 0.000 (2) | 0.000 (2) | 0.000 (2) |
C22B | 0.029 (3) | 0.042 (4) | 0.019 (3) | 0.001 (3) | 0.005 (3) | 0.005 (3) |
C23B | 0.030 (3) | 0.025 (3) | 0.028 (3) | −0.006 (3) | −0.003 (3) | 0.009 (3) |
C24B | 0.028 (3) | 0.018 (3) | 0.030 (3) | 0.000 (2) | −0.001 (3) | 0.003 (3) |
C25B | 0.022 (3) | 0.020 (3) | 0.025 (3) | 0.000 (2) | −0.004 (2) | 0.000 (2) |
C26B | 0.026 (3) | 0.015 (3) | 0.026 (3) | 0.005 (2) | −0.006 (2) | −0.002 (2) |
C27B | 0.028 (3) | 0.030 (3) | 0.023 (3) | 0.001 (2) | 0.001 (2) | −0.004 (3) |
C28B | 0.028 (3) | 0.032 (3) | 0.041 (4) | 0.006 (3) | −0.004 (3) | −0.006 (3) |
C29B | 0.030 (3) | 0.033 (3) | 0.028 (3) | −0.012 (3) | −0.003 (3) | −0.004 (3) |
C30B | 0.035 (4) | 0.025 (3) | 0.040 (4) | 0.005 (3) | −0.012 (3) | −0.013 (3) |
C31B | 0.029 (3) | 0.044 (4) | 0.032 (4) | 0.014 (3) | −0.011 (3) | −0.012 (3) |
C32B | 0.025 (3) | 0.026 (3) | 0.021 (3) | 0.008 (2) | −0.002 (2) | 0.006 (2) |
C33B | 0.048 (4) | 0.053 (4) | 0.027 (4) | −0.018 (3) | −0.012 (3) | 0.010 (3) |
C34B | 0.048 (4) | 0.076 (5) | 0.023 (3) | −0.024 (4) | −0.001 (3) | −0.001 (4) |
C35B | 0.035 (4) | 0.036 (4) | 0.040 (4) | 0.005 (3) | 0.008 (3) | 0.025 (3) |
C36B | 0.036 (3) | 0.022 (3) | 0.031 (3) | 0.001 (2) | −0.007 (3) | 0.003 (3) |
C37B | 0.040 (3) | 0.021 (3) | 0.025 (3) | 0.000 (2) | −0.001 (3) | 0.002 (2) |
C38B | 0.023 (3) | 0.020 (3) | 0.019 (3) | 0.000 (2) | −0.002 (2) | −0.005 (2) |
C39B | 0.047 (4) | 0.029 (3) | 0.023 (3) | 0.009 (3) | 0.002 (3) | 0.003 (3) |
C40B | 0.045 (4) | 0.020 (3) | 0.034 (4) | 0.006 (3) | −0.003 (3) | 0.003 (3) |
C41B | 0.023 (3) | 0.022 (3) | 0.037 (4) | −0.003 (2) | 0.004 (3) | −0.009 (3) |
C42B | 0.033 (3) | 0.029 (3) | 0.029 (3) | 0.005 (3) | 0.005 (3) | −0.004 (3) |
C43B | 0.029 (3) | 0.018 (3) | 0.031 (3) | 0.004 (2) | 0.007 (3) | −0.001 (2) |
C44B | 0.032 (3) | 0.019 (3) | 0.022 (3) | 0.000 (2) | 0.003 (3) | 0.001 (2) |
C45B | 0.036 (3) | 0.025 (3) | 0.020 (3) | 0.004 (3) | 0.001 (3) | 0.000 (2) |
C46B | 0.024 (3) | 0.019 (3) | 0.020 (3) | −0.001 (2) | 0.000 (2) | −0.007 (2) |
C47B | 0.031 (3) | 0.030 (3) | 0.012 (3) | 0.010 (3) | 0.000 (2) | 0.006 (2) |
C48B | 0.029 (3) | 0.038 (4) | 0.019 (3) | 0.011 (3) | −0.003 (2) | 0.001 (3) |
C49B | 0.026 (3) | 0.016 (3) | 0.021 (3) | 0.000 (2) | −0.007 (2) | 0.001 (2) |
C50B | 0.027 (3) | 0.022 (3) | 0.019 (3) | 0.000 (2) | 0.000 (2) | 0.002 (2) |
C51B | 0.029 (3) | 0.019 (3) | 0.026 (3) | −0.003 (2) | 0.006 (3) | −0.005 (2) |
C52B | 0.026 (3) | 0.019 (3) | 0.021 (3) | 0.007 (2) | 0.000 (2) | −0.002 (2) |
Cl4 | 0.0835 (16) | 0.0451 (11) | 0.0513 (12) | −0.0001 (10) | 0.0160 (11) | −0.0001 (9) |
Cl5 | 0.0886 (18) | 0.0534 (13) | 0.0864 (18) | 0.0000 (12) | −0.0485 (14) | −0.0014 (12) |
Cl6 | 0.0542 (12) | 0.0547 (13) | 0.0685 (14) | 0.0109 (10) | −0.0023 (10) | 0.0252 (11) |
C53 | 0.051 (5) | 0.050 (5) | 0.038 (4) | 0.011 (4) | 0.005 (3) | 0.006 (4) |
Ru1A—C45A | 1.902 (6) | Ru1B—C44B | 1.931 (6) |
Ru1A—C46A | 1.917 (6) | Ru1B—As1B | 2.4267 (7) |
Ru1A—C44A | 1.930 (6) | Ru1B—Ru2B | 2.8766 (7) |
Ru1A—As1A | 2.4238 (7) | Ru1B—Ru3B | 2.8956 (6) |
Ru1A—Ru3A | 2.8688 (6) | Ru2B—C48B | 1.881 (6) |
Ru1A—Ru2A | 2.8807 (6) | Ru2B—C49B | 1.932 (6) |
Ru2A—C48A | 1.908 (6) | Ru2B—C47B | 1.939 (6) |
Ru2A—C49A | 1.913 (6) | Ru2B—As2B | 2.4201 (7) |
Ru2A—C47A | 1.937 (6) | Ru2B—Ru3B | 2.8259 (6) |
Ru2A—As2A | 2.4313 (7) | Ru3B—C51B | 1.884 (6) |
Ru2A—Ru3A | 2.8380 (6) | Ru3B—C50B | 1.936 (6) |
Ru3A—C51A | 1.896 (6) | Ru3B—C52B | 1.936 (6) |
Ru3A—C52A | 1.918 (6) | Ru3B—P1B | 2.3262 (15) |
Ru3A—C50A | 1.946 (6) | As1B—C7B | 1.936 (6) |
Ru3A—P1A | 2.3412 (15) | As1B—C1B | 1.948 (6) |
As1A—C7A | 1.948 (5) | As1B—C13B | 1.974 (5) |
As1A—C13A | 1.957 (5) | As2B—C14B | 1.945 (5) |
As1A—C1A | 1.960 (5) | As2B—C20B | 1.945 (6) |
As2A—C14A | 1.943 (6) | As2B—C13B | 1.950 (5) |
As2A—C20A | 1.944 (5) | Cl1B—C29B | 1.744 (6) |
As2A—C13A | 1.970 (5) | Cl2B—C35B | 1.743 (6) |
Cl1A—C29A | 1.738 (6) | Cl3B—C41B | 1.738 (6) |
Cl2A—C35A | 1.752 (6) | P1B—C26B | 1.814 (6) |
Cl3A—C41A | 1.740 (6) | P1B—C32B | 1.816 (6) |
P1A—C26A | 1.836 (5) | P1B—C38B | 1.832 (6) |
P1A—C32A | 1.843 (5) | O1B—C44B | 1.151 (7) |
P1A—C38A | 1.848 (6) | O2B—C45B | 1.164 (8) |
O1A—C44A | 1.143 (7) | O3B—C46B | 1.162 (7) |
O2A—C45A | 1.133 (7) | O4B—C47B | 1.132 (7) |
O3A—C46A | 1.151 (7) | O5B—C48B | 1.151 (7) |
O4A—C47A | 1.142 (7) | O6B—C49B | 1.138 (7) |
O5A—C48A | 1.141 (7) | O7B—C50B | 1.141 (7) |
O6A—C49A | 1.159 (7) | O8B—C51B | 1.148 (7) |
O7A—C50A | 1.140 (7) | O9B—C52B | 1.144 (7) |
O8A—C51A | 1.125 (6) | C1B—C6B | 1.388 (8) |
O9A—C52A | 1.159 (7) | C1B—C2B | 1.391 (8) |
C1A—C2A | 1.383 (8) | C2B—C3B | 1.391 (9) |
C1A—C6A | 1.383 (8) | C2B—H2BA | 0.9300 |
C2A—C3A | 1.393 (8) | C3B—C4B | 1.373 (9) |
C2A—H2AA | 0.9300 | C3B—H3BA | 0.9300 |
C3A—C4A | 1.350 (9) | C4B—C5B | 1.384 (9) |
C3A—H3AA | 0.9300 | C4B—H4BA | 0.9300 |
C4A—C5A | 1.385 (9) | C5B—C6B | 1.383 (8) |
C4A—H4AA | 0.9300 | C5B—H5BA | 0.9300 |
C5A—C6A | 1.391 (8) | C6B—H6BA | 0.9300 |
C5A—H5AA | 0.9300 | C7B—C8B | 1.369 (9) |
C6A—H6AA | 0.9300 | C7B—C12B | 1.401 (8) |
C7A—C12A | 1.376 (8) | C8B—C9B | 1.406 (9) |
C7A—C8A | 1.402 (8) | C8B—H8BA | 0.9300 |
C8A—C9A | 1.383 (9) | C9B—C10B | 1.392 (11) |
C8A—H8AA | 0.9300 | C9B—H9BA | 0.9300 |
C9A—C10A | 1.367 (10) | C10B—C11B | 1.358 (10) |
C9A—H9AA | 0.9300 | C10B—H10B | 0.9300 |
C10A—C11A | 1.396 (9) | C11B—C12B | 1.389 (8) |
C10A—H10A | 0.9300 | C11B—H11B | 0.9300 |
C11A—C12A | 1.397 (8) | C12B—H12B | 0.9300 |
C11A—H11A | 0.9300 | C13B—H13C | 0.9700 |
C12A—H12A | 0.9300 | C13B—H13D | 0.9700 |
C13A—H13A | 0.9700 | C14B—C15B | 1.382 (8) |
C13A—H13B | 0.9700 | C14B—C19B | 1.384 (8) |
C14A—C15A | 1.384 (8) | C15B—C16B | 1.389 (9) |
C14A—C19A | 1.391 (8) | C15B—H15B | 0.9300 |
C15A—C16A | 1.380 (8) | C16B—C17B | 1.337 (9) |
C15A—H15A | 0.9300 | C16B—H16B | 0.9300 |
C16A—C17A | 1.386 (9) | C17B—C18B | 1.403 (9) |
C16A—H16A | 0.9300 | C17B—H17B | 0.9300 |
C17A—C18A | 1.372 (9) | C18B—C19B | 1.394 (8) |
C17A—H17A | 0.9300 | C18B—H18B | 0.9300 |
C18A—C19A | 1.390 (8) | C19B—H19B | 0.9300 |
C18A—H18A | 0.9300 | C20B—C21B | 1.390 (8) |
C19A—H19A | 0.9300 | C20B—C25B | 1.410 (8) |
C20A—C25A | 1.362 (8) | C21B—C22B | 1.413 (8) |
C20A—C21A | 1.425 (8) | C21B—H21B | 0.9300 |
C21A—C22A | 1.374 (8) | C22B—C23B | 1.383 (9) |
C21A—H21A | 0.9300 | C22B—H22B | 0.9300 |
C22A—C23A | 1.361 (10) | C23B—C24B | 1.373 (9) |
C22A—H22A | 0.9300 | C23B—H23B | 0.9300 |
C23A—C24A | 1.378 (10) | C24B—C25B | 1.375 (8) |
C23A—H23A | 0.9300 | C24B—H24B | 0.9300 |
C24A—C25A | 1.414 (9) | C25B—H25B | 0.9300 |
C24A—H24A | 0.9300 | C26B—C27B | 1.367 (8) |
C25A—H25A | 0.9300 | C26B—C31B | 1.392 (8) |
C26A—C31A | 1.375 (8) | C27B—C28B | 1.390 (8) |
C26A—C27A | 1.401 (8) | C27B—H27B | 0.9300 |
C27A—C28A | 1.370 (8) | C28B—C29B | 1.366 (9) |
C27A—H27A | 0.9300 | C28B—H28B | 0.9300 |
C28A—C29A | 1.391 (8) | C29B—C30B | 1.362 (9) |
C28A—H28A | 0.9300 | C30B—C31B | 1.383 (8) |
C29A—C30A | 1.360 (8) | C30B—H30B | 0.9300 |
C30A—C31A | 1.390 (8) | C31B—H31B | 0.9300 |
C30A—H30A | 0.9300 | C32B—C33B | 1.388 (8) |
C31A—H31A | 0.9300 | C32B—C37B | 1.409 (8) |
C32A—C33A | 1.376 (7) | C33B—C34B | 1.395 (9) |
C32A—C37A | 1.403 (7) | C33B—H33B | 0.9300 |
C33A—C34A | 1.386 (9) | C34B—C35B | 1.358 (10) |
C33A—H33A | 0.9300 | C34B—H34B | 0.9300 |
C34A—C35A | 1.383 (9) | C35B—C36B | 1.389 (9) |
C34A—H34A | 0.9300 | C36B—C37B | 1.380 (8) |
C35A—C36A | 1.379 (8) | C36B—H36B | 0.9300 |
C36A—C37A | 1.371 (7) | C37B—H37B | 0.9300 |
C36A—H36A | 0.9300 | C38B—C39B | 1.370 (8) |
C37A—H37A | 0.9300 | C38B—C43B | 1.422 (8) |
C38A—C39A | 1.396 (7) | C39B—C40B | 1.375 (8) |
C38A—C43A | 1.398 (8) | C39B—H39B | 0.9300 |
C39A—C40A | 1.386 (8) | C40B—C41B | 1.355 (8) |
C39A—H39A | 0.9300 | C40B—H40B | 0.9300 |
C40A—C41A | 1.386 (8) | C41B—C42B | 1.382 (8) |
C40A—H40A | 0.9300 | C42B—C43B | 1.369 (8) |
C41A—C42A | 1.388 (8) | C42B—H42B | 0.9300 |
C42A—C43A | 1.393 (8) | C43B—H43B | 0.9300 |
C42A—H42A | 0.9300 | Cl4—C53 | 1.723 (7) |
C43A—H43A | 0.9300 | Cl5—C53 | 1.761 (8) |
Ru1B—C45B | 1.875 (6) | Cl6—C53 | 1.763 (7) |
Ru1B—C46B | 1.919 (6) | C53—H53A | 0.9800 |
C45A—Ru1A—C46A | 96.6 (3) | C45B—Ru1B—As1B | 100.63 (19) |
C45A—Ru1A—C44A | 88.8 (2) | C46B—Ru1B—As1B | 95.86 (17) |
C46A—Ru1A—C44A | 174.4 (2) | C44B—Ru1B—As1B | 85.03 (17) |
C45A—Ru1A—As1A | 104.81 (19) | C45B—Ru1B—Ru2B | 167.10 (19) |
C46A—Ru1A—As1A | 86.42 (19) | C46B—Ru1B—Ru2B | 90.12 (17) |
C44A—Ru1A—As1A | 93.66 (16) | C44B—Ru1B—Ru2B | 86.70 (19) |
C45A—Ru1A—Ru3A | 102.91 (19) | As1B—Ru1B—Ru2B | 92.27 (2) |
C46A—Ru1A—Ru3A | 89.15 (18) | C45B—Ru1B—Ru3B | 108.49 (19) |
C44A—Ru1A—Ru3A | 88.17 (16) | C46B—Ru1B—Ru3B | 82.11 (17) |
As1A—Ru1A—Ru3A | 152.25 (2) | C44B—Ru1B—Ru3B | 95.57 (17) |
C45A—Ru1A—Ru2A | 162.03 (19) | As1B—Ru1B—Ru3B | 150.71 (3) |
C46A—Ru1A—Ru2A | 82.80 (19) | Ru2B—Ru1B—Ru3B | 58.622 (15) |
C44A—Ru1A—Ru2A | 91.58 (16) | C48B—Ru2B—C49B | 89.8 (3) |
As1A—Ru1A—Ru2A | 93.10 (2) | C48B—Ru2B—C47B | 93.4 (3) |
Ru3A—Ru1A—Ru2A | 59.156 (15) | C49B—Ru2B—C47B | 174.8 (2) |
C48A—Ru2A—C49A | 90.7 (3) | C48B—Ru2B—As2B | 102.75 (18) |
C48A—Ru2A—C47A | 89.9 (3) | C49B—Ru2B—As2B | 90.40 (17) |
C49A—Ru2A—C47A | 179.1 (3) | C47B—Ru2B—As2B | 92.86 (17) |
C48A—Ru2A—As2A | 104.65 (17) | C48B—Ru2B—Ru3B | 100.12 (19) |
C49A—Ru2A—As2A | 93.89 (17) | C49B—Ru2B—Ru3B | 84.05 (17) |
C47A—Ru2A—As2A | 86.69 (18) | C47B—Ru2B—Ru3B | 91.38 (17) |
C48A—Ru2A—Ru3A | 100.12 (17) | As2B—Ru2B—Ru3B | 156.44 (3) |
C49A—Ru2A—Ru3A | 91.88 (17) | C48B—Ru2B—Ru1B | 161.05 (19) |
C47A—Ru2A—Ru3A | 87.29 (18) | C49B—Ru2B—Ru1B | 89.97 (17) |
As2A—Ru2A—Ru3A | 154.47 (3) | C47B—Ru2B—Ru1B | 85.67 (18) |
C48A—Ru2A—Ru1A | 159.44 (17) | As2B—Ru2B—Ru1B | 96.20 (2) |
C49A—Ru2A—Ru1A | 84.48 (17) | Ru3B—Ru2B—Ru1B | 61.024 (16) |
C47A—Ru2A—Ru1A | 94.75 (19) | C51B—Ru3B—C50B | 95.0 (2) |
As2A—Ru2A—Ru1A | 95.62 (2) | C51B—Ru3B—C52B | 97.8 (2) |
Ru3A—Ru2A—Ru1A | 60.215 (16) | C50B—Ru3B—C52B | 167.0 (2) |
C51A—Ru3A—C52A | 89.9 (2) | C51B—Ru3B—P1B | 95.91 (18) |
C51A—Ru3A—C50A | 92.2 (2) | C50B—Ru3B—P1B | 88.90 (17) |
C52A—Ru3A—C50A | 177.0 (2) | C52B—Ru3B—P1B | 87.99 (17) |
C51A—Ru3A—P1A | 97.00 (17) | C51B—Ru3B—Ru2B | 85.40 (18) |
C52A—Ru3A—P1A | 89.73 (17) | C50B—Ru3B—Ru2B | 94.01 (17) |
C50A—Ru3A—P1A | 92.19 (17) | C52B—Ru3B—Ru2B | 88.84 (17) |
C51A—Ru3A—Ru2A | 90.83 (17) | P1B—Ru3B—Ru2B | 176.70 (4) |
C52A—Ru3A—Ru2A | 88.99 (17) | C51B—Ru3B—Ru1B | 143.48 (18) |
C50A—Ru3A—Ru2A | 88.79 (17) | C50B—Ru3B—Ru1B | 76.58 (17) |
P1A—Ru3A—Ru2A | 172.07 (4) | C52B—Ru3B—Ru1B | 93.99 (16) |
C51A—Ru3A—Ru1A | 151.36 (17) | P1B—Ru3B—Ru1B | 119.00 (4) |
C52A—Ru3A—Ru1A | 87.52 (17) | Ru2B—Ru3B—Ru1B | 60.354 (16) |
C50A—Ru3A—Ru1A | 89.60 (17) | C7B—As1B—C1B | 99.3 (2) |
P1A—Ru3A—Ru1A | 111.50 (4) | C7B—As1B—C13B | 106.5 (2) |
Ru2A—Ru3A—Ru1A | 60.630 (15) | C1B—As1B—C13B | 97.2 (2) |
C7A—As1A—C13A | 107.0 (2) | C7B—As1B—Ru1B | 119.95 (17) |
C7A—As1A—C1A | 99.9 (2) | C1B—As1B—Ru1B | 116.63 (18) |
C13A—As1A—C1A | 96.6 (2) | C13B—As1B—Ru1B | 114.04 (16) |
C7A—As1A—Ru1A | 117.73 (16) | C14B—As2B—C20B | 99.7 (2) |
C13A—As1A—Ru1A | 113.97 (16) | C14B—As2B—C13B | 102.0 (2) |
C1A—As1A—Ru1A | 118.72 (18) | C20B—As2B—C13B | 103.7 (2) |
C14A—As2A—C20A | 97.8 (2) | C14B—As2B—Ru2B | 113.83 (17) |
C14A—As2A—C13A | 104.9 (2) | C20B—As2B—Ru2B | 121.07 (16) |
C20A—As2A—C13A | 101.6 (2) | C13B—As2B—Ru2B | 114.02 (16) |
C14A—As2A—Ru2A | 121.84 (17) | C26B—P1B—C32B | 104.6 (3) |
C20A—As2A—Ru2A | 114.21 (17) | C26B—P1B—C38B | 104.7 (2) |
C13A—As2A—Ru2A | 113.60 (16) | C32B—P1B—C38B | 103.0 (3) |
C26A—P1A—C32A | 102.0 (3) | C26B—P1B—Ru3B | 116.21 (18) |
C26A—P1A—C38A | 104.1 (2) | C32B—P1B—Ru3B | 114.07 (19) |
C32A—P1A—C38A | 100.3 (2) | C38B—P1B—Ru3B | 112.95 (19) |
C26A—P1A—Ru3A | 107.82 (17) | C6B—C1B—C2B | 119.6 (6) |
C32A—P1A—Ru3A | 121.96 (18) | C6B—C1B—As1B | 120.6 (5) |
C38A—P1A—Ru3A | 118.36 (19) | C2B—C1B—As1B | 119.7 (5) |
C2A—C1A—C6A | 120.4 (5) | C1B—C2B—C3B | 119.8 (6) |
C2A—C1A—As1A | 119.1 (4) | C1B—C2B—H2BA | 120.1 |
C6A—C1A—As1A | 120.5 (4) | C3B—C2B—H2BA | 120.1 |
C1A—C2A—C3A | 119.4 (6) | C4B—C3B—C2B | 120.2 (6) |
C1A—C2A—H2AA | 120.3 | C4B—C3B—H3BA | 119.9 |
C3A—C2A—H2AA | 120.3 | C2B—C3B—H3BA | 119.9 |
C4A—C3A—C2A | 120.4 (6) | C3B—C4B—C5B | 120.2 (6) |
C4A—C3A—H3AA | 119.8 | C3B—C4B—H4BA | 119.9 |
C2A—C3A—H3AA | 119.8 | C5B—C4B—H4BA | 119.9 |
C3A—C4A—C5A | 120.8 (6) | C6B—C5B—C4B | 120.1 (6) |
C3A—C4A—H4AA | 119.6 | C6B—C5B—H5BA | 119.9 |
C5A—C4A—H4AA | 119.6 | C4B—C5B—H5BA | 119.9 |
C4A—C5A—C6A | 119.7 (6) | C5B—C6B—C1B | 120.1 (6) |
C4A—C5A—H5AA | 120.1 | C5B—C6B—H6BA | 120.0 |
C6A—C5A—H5AA | 120.1 | C1B—C6B—H6BA | 120.0 |
C1A—C6A—C5A | 119.3 (6) | C8B—C7B—C12B | 119.0 (6) |
C1A—C6A—H6AA | 120.3 | C8B—C7B—As1B | 123.9 (5) |
C5A—C6A—H6AA | 120.3 | C12B—C7B—As1B | 116.8 (4) |
C12A—C7A—C8A | 119.9 (5) | C7B—C8B—C9B | 121.6 (7) |
C12A—C7A—As1A | 116.6 (4) | C7B—C8B—H8BA | 119.2 |
C8A—C7A—As1A | 123.5 (4) | C9B—C8B—H8BA | 119.2 |
C9A—C8A—C7A | 118.8 (6) | C10B—C9B—C8B | 117.9 (7) |
C9A—C8A—H8AA | 120.6 | C10B—C9B—H9BA | 121.0 |
C7A—C8A—H8AA | 120.6 | C8B—C9B—H9BA | 121.0 |
C10A—C9A—C8A | 121.7 (6) | C11B—C10B—C9B | 121.2 (6) |
C10A—C9A—H9AA | 119.2 | C11B—C10B—H10B | 119.4 |
C8A—C9A—H9AA | 119.2 | C9B—C10B—H10B | 119.4 |
C9A—C10A—C11A | 119.9 (6) | C10B—C11B—C12B | 120.5 (7) |
C9A—C10A—H10A | 120.1 | C10B—C11B—H11B | 119.7 |
C11A—C10A—H10A | 120.1 | C12B—C11B—H11B | 119.7 |
C10A—C11A—C12A | 119.0 (6) | C11B—C12B—C7B | 119.8 (6) |
C10A—C11A—H11A | 120.5 | C11B—C12B—H12B | 120.1 |
C12A—C11A—H11A | 120.5 | C7B—C12B—H12B | 120.1 |
C7A—C12A—C11A | 120.7 (6) | As2B—C13B—As1B | 112.4 (3) |
C7A—C12A—H12A | 119.6 | As2B—C13B—H13C | 109.1 |
C11A—C12A—H12A | 119.6 | As1B—C13B—H13C | 109.1 |
As1A—C13A—As2A | 112.7 (3) | As2B—C13B—H13D | 109.1 |
As1A—C13A—H13A | 109.1 | As1B—C13B—H13D | 109.1 |
As2A—C13A—H13A | 109.1 | H13C—C13B—H13D | 107.9 |
As1A—C13A—H13B | 109.1 | C15B—C14B—C19B | 118.9 (5) |
As2A—C13A—H13B | 109.1 | C15B—C14B—As2B | 122.2 (4) |
H13A—C13A—H13B | 107.8 | C19B—C14B—As2B | 118.8 (5) |
C15A—C14A—C19A | 120.5 (5) | C14B—C15B—C16B | 120.4 (6) |
C15A—C14A—As2A | 117.2 (4) | C14B—C15B—H15B | 119.8 |
C19A—C14A—As2A | 121.8 (4) | C16B—C15B—H15B | 119.8 |
C16A—C15A—C14A | 119.3 (6) | C17B—C16B—C15B | 120.5 (6) |
C16A—C15A—H15A | 120.4 | C17B—C16B—H16B | 119.8 |
C14A—C15A—H15A | 120.4 | C15B—C16B—H16B | 119.8 |
C15A—C16A—C17A | 121.1 (6) | C16B—C17B—C18B | 120.9 (6) |
C15A—C16A—H16A | 119.4 | C16B—C17B—H17B | 119.6 |
C17A—C16A—H16A | 119.4 | C18B—C17B—H17B | 119.6 |
C18A—C17A—C16A | 119.1 (6) | C19B—C18B—C17B | 118.5 (6) |
C18A—C17A—H17A | 120.5 | C19B—C18B—H18B | 120.7 |
C16A—C17A—H17A | 120.5 | C17B—C18B—H18B | 120.7 |
C17A—C18A—C19A | 121.1 (6) | C14B—C19B—C18B | 120.6 (6) |
C17A—C18A—H18A | 119.4 | C14B—C19B—H19B | 119.7 |
C19A—C18A—H18A | 119.4 | C18B—C19B—H19B | 119.7 |
C18A—C19A—C14A | 119.0 (6) | C21B—C20B—C25B | 119.9 (5) |
C18A—C19A—H19A | 120.5 | C21B—C20B—As2B | 117.9 (4) |
C14A—C19A—H19A | 120.5 | C25B—C20B—As2B | 121.6 (4) |
C25A—C20A—C21A | 119.8 (5) | C20B—C21B—C22B | 119.1 (6) |
C25A—C20A—As2A | 123.7 (4) | C20B—C21B—H21B | 120.4 |
C21A—C20A—As2A | 116.4 (4) | C22B—C21B—H21B | 120.4 |
C22A—C21A—C20A | 118.5 (6) | C23B—C22B—C21B | 119.4 (6) |
C22A—C21A—H21A | 120.7 | C23B—C22B—H22B | 120.3 |
C20A—C21A—H21A | 120.7 | C21B—C22B—H22B | 120.3 |
C23A—C22A—C21A | 122.5 (6) | C24B—C23B—C22B | 121.2 (6) |
C23A—C22A—H22A | 118.8 | C24B—C23B—H23B | 119.4 |
C21A—C22A—H22A | 118.8 | C22B—C23B—H23B | 119.4 |
C22A—C23A—C24A | 118.9 (6) | C23B—C24B—C25B | 120.1 (6) |
C22A—C23A—H23A | 120.5 | C23B—C24B—H24B | 120.0 |
C24A—C23A—H23A | 120.5 | C25B—C24B—H24B | 120.0 |
C23A—C24A—C25A | 120.7 (6) | C24B—C25B—C20B | 120.0 (6) |
C23A—C24A—H24A | 119.6 | C24B—C25B—H25B | 120.0 |
C25A—C24A—H24A | 119.6 | C20B—C25B—H25B | 120.0 |
C20A—C25A—C24A | 119.4 (6) | C27B—C26B—C31B | 117.7 (5) |
C20A—C25A—H25A | 120.3 | C27B—C26B—P1B | 123.7 (4) |
C24A—C25A—H25A | 120.3 | C31B—C26B—P1B | 118.6 (4) |
C31A—C26A—C27A | 117.4 (5) | C26B—C27B—C28B | 121.7 (6) |
C31A—C26A—P1A | 120.5 (4) | C26B—C27B—H27B | 119.1 |
C27A—C26A—P1A | 120.9 (4) | C28B—C27B—H27B | 119.1 |
C28A—C27A—C26A | 121.9 (6) | C29B—C28B—C27B | 118.5 (6) |
C28A—C27A—H27A | 119.0 | C29B—C28B—H28B | 120.8 |
C26A—C27A—H27A | 119.0 | C27B—C28B—H28B | 120.8 |
C27A—C28A—C29A | 118.9 (5) | C30B—C29B—C28B | 122.0 (6) |
C27A—C28A—H28A | 120.5 | C30B—C29B—Cl1B | 118.5 (5) |
C29A—C28A—H28A | 120.5 | C28B—C29B—Cl1B | 119.5 (5) |
C30A—C29A—C28A | 120.4 (5) | C29B—C30B—C31B | 118.4 (6) |
C30A—C29A—Cl1A | 120.3 (5) | C29B—C30B—H30B | 120.8 |
C28A—C29A—Cl1A | 119.2 (4) | C31B—C30B—H30B | 120.8 |
C29A—C30A—C31A | 120.0 (6) | C30B—C31B—C26B | 121.6 (6) |
C29A—C30A—H30A | 120.0 | C30B—C31B—H31B | 119.2 |
C31A—C30A—H30A | 120.0 | C26B—C31B—H31B | 119.2 |
C26A—C31A—C30A | 121.3 (5) | C33B—C32B—C37B | 116.9 (6) |
C26A—C31A—H31A | 119.4 | C33B—C32B—P1B | 125.3 (5) |
C30A—C31A—H31A | 119.4 | C37B—C32B—P1B | 117.5 (4) |
C33A—C32A—C37A | 118.8 (5) | C32B—C33B—C34B | 120.9 (6) |
C33A—C32A—P1A | 122.5 (4) | C32B—C33B—H33B | 119.6 |
C37A—C32A—P1A | 118.7 (4) | C34B—C33B—H33B | 119.6 |
C32A—C33A—C34A | 121.1 (5) | C35B—C34B—C33B | 120.6 (6) |
C32A—C33A—H33A | 119.5 | C35B—C34B—H34B | 119.7 |
C34A—C33A—H33A | 119.5 | C33B—C34B—H34B | 119.7 |
C35A—C34A—C33A | 118.7 (5) | C34B—C35B—C36B | 120.6 (6) |
C35A—C34A—H34A | 120.6 | C34B—C35B—Cl2B | 120.2 (6) |
C33A—C34A—H34A | 120.6 | C36B—C35B—Cl2B | 119.2 (6) |
C36A—C35A—C34A | 121.3 (5) | C37B—C36B—C35B | 118.7 (6) |
C36A—C35A—Cl2A | 118.0 (4) | C37B—C36B—H36B | 120.7 |
C34A—C35A—Cl2A | 120.6 (5) | C35B—C36B—H36B | 120.7 |
C37A—C36A—C35A | 119.4 (5) | C36B—C37B—C32B | 122.3 (6) |
C37A—C36A—H36A | 120.3 | C36B—C37B—H37B | 118.8 |
C35A—C36A—H36A | 120.3 | C32B—C37B—H37B | 118.8 |
C36A—C37A—C32A | 120.6 (5) | C39B—C38B—C43B | 116.8 (5) |
C36A—C37A—H37A | 119.7 | C39B—C38B—P1B | 123.9 (5) |
C32A—C37A—H37A | 119.7 | C43B—C38B—P1B | 119.2 (4) |
C39A—C38A—C43A | 118.3 (5) | C38B—C39B—C40B | 122.5 (6) |
C39A—C38A—P1A | 122.9 (4) | C38B—C39B—H39B | 118.8 |
C43A—C38A—P1A | 118.8 (4) | C40B—C39B—H39B | 118.8 |
C40A—C39A—C38A | 120.9 (5) | C41B—C40B—C39B | 119.1 (6) |
C40A—C39A—H39A | 119.5 | C41B—C40B—H40B | 120.4 |
C38A—C39A—H39A | 119.5 | C39B—C40B—H40B | 120.4 |
C41A—C40A—C39A | 119.8 (5) | C40B—C41B—C42B | 121.2 (6) |
C41A—C40A—H40A | 120.1 | C40B—C41B—Cl3B | 120.3 (5) |
C39A—C40A—H40A | 120.1 | C42B—C41B—Cl3B | 118.5 (5) |
C40A—C41A—C42A | 120.7 (6) | C43B—C42B—C41B | 119.2 (6) |
C40A—C41A—Cl3A | 119.8 (4) | C43B—C42B—H42B | 120.4 |
C42A—C41A—Cl3A | 119.5 (5) | C41B—C42B—H42B | 120.4 |
C41A—C42A—C43A | 119.1 (6) | C42B—C43B—C38B | 120.8 (5) |
C41A—C42A—H42A | 120.5 | C42B—C43B—H43B | 119.6 |
C43A—C42A—H42A | 120.5 | C38B—C43B—H43B | 119.6 |
C42A—C43A—C38A | 121.2 (5) | O1B—C44B—Ru1B | 172.8 (5) |
C42A—C43A—H43A | 119.4 | O2B—C45B—Ru1B | 175.9 (6) |
C38A—C43A—H43A | 119.4 | O3B—C46B—Ru1B | 171.0 (5) |
O1A—C44A—Ru1A | 174.0 (5) | O4B—C47B—Ru2B | 174.7 (5) |
O2A—C45A—Ru1A | 177.2 (6) | O5B—C48B—Ru2B | 177.8 (6) |
O3A—C46A—Ru1A | 172.1 (5) | O6B—C49B—Ru2B | 175.6 (5) |
O4A—C47A—Ru2A | 172.5 (6) | O7B—C50B—Ru3B | 172.8 (5) |
O5A—C48A—Ru2A | 176.2 (6) | O8B—C51B—Ru3B | 176.9 (5) |
O6A—C49A—Ru2A | 173.7 (5) | O9B—C52B—Ru3B | 174.1 (5) |
O7A—C50A—Ru3A | 173.6 (5) | Cl4—C53—Cl5 | 111.0 (4) |
O8A—C51A—Ru3A | 178.0 (5) | Cl4—C53—Cl6 | 112.2 (4) |
O9A—C52A—Ru3A | 173.1 (5) | Cl5—C53—Cl6 | 109.1 (4) |
C45B—Ru1B—C46B | 88.4 (3) | Cl4—C53—H53A | 108.1 |
C45B—Ru1B—C44B | 94.5 (3) | Cl5—C53—H53A | 108.1 |
C46B—Ru1B—C44B | 176.7 (3) | Cl6—C53—H53A | 108.1 |
C45A—Ru1A—Ru2A—C48A | −22.4 (8) | C45B—Ru1B—Ru2B—C48B | −9.0 (11) |
C46A—Ru1A—Ru2A—C48A | −111.6 (6) | C46B—Ru1B—Ru2B—C48B | 74.6 (7) |
C44A—Ru1A—Ru2A—C48A | 68.7 (6) | C44B—Ru1B—Ru2B—C48B | −104.7 (7) |
As1A—Ru1A—Ru2A—C48A | 162.4 (6) | As1B—Ru1B—Ru2B—C48B | 170.4 (6) |
Ru3A—Ru1A—Ru2A—C48A | −18.2 (6) | Ru3B—Ru1B—Ru2B—C48B | −6.1 (6) |
C45A—Ru1A—Ru2A—C49A | −99.5 (6) | C45B—Ru1B—Ru2B—C49B | 80.3 (9) |
C46A—Ru1A—Ru2A—C49A | 171.3 (3) | C46B—Ru1B—Ru2B—C49B | 163.9 (2) |
C44A—Ru1A—Ru2A—C49A | −8.4 (2) | C44B—Ru1B—Ru2B—C49B | −15.4 (2) |
As1A—Ru1A—Ru2A—C49A | 85.32 (18) | As1B—Ru1B—Ru2B—C49B | −100.25 (17) |
Ru3A—Ru1A—Ru2A—C49A | −95.36 (18) | Ru3B—Ru1B—Ru2B—C49B | 83.21 (17) |
C45A—Ru1A—Ru2A—C47A | 80.0 (6) | C45B—Ru1B—Ru2B—C47B | −96.9 (9) |
C46A—Ru1A—Ru2A—C47A | −9.2 (3) | C46B—Ru1B—Ru2B—C47B | −13.3 (2) |
C44A—Ru1A—Ru2A—C47A | 171.1 (2) | C44B—Ru1B—Ru2B—C47B | 167.4 (2) |
As1A—Ru1A—Ru2A—C47A | −95.18 (18) | As1B—Ru1B—Ru2B—C47B | 82.56 (17) |
Ru3A—Ru1A—Ru2A—C47A | 84.14 (18) | Ru3B—Ru1B—Ru2B—C47B | −93.99 (17) |
C45A—Ru1A—Ru2A—As2A | 167.1 (6) | C45B—Ru1B—Ru2B—As2B | 170.7 (9) |
C46A—Ru1A—Ru2A—As2A | 77.94 (19) | C46B—Ru1B—Ru2B—As2B | −105.72 (18) |
C44A—Ru1A—Ru2A—As2A | −101.81 (16) | C44B—Ru1B—Ru2B—As2B | 75.03 (17) |
As1A—Ru1A—Ru2A—As2A | −8.05 (2) | As1B—Ru1B—Ru2B—As2B | −9.85 (2) |
Ru3A—Ru1A—Ru2A—As2A | 171.27 (2) | Ru3B—Ru1B—Ru2B—As2B | 173.60 (2) |
C45A—Ru1A—Ru2A—Ru3A | −4.1 (6) | C45B—Ru1B—Ru2B—Ru3B | −2.9 (9) |
C46A—Ru1A—Ru2A—Ru3A | −93.32 (19) | C46B—Ru1B—Ru2B—Ru3B | 80.67 (17) |
C44A—Ru1A—Ru2A—Ru3A | 86.92 (16) | C44B—Ru1B—Ru2B—Ru3B | −98.57 (17) |
As1A—Ru1A—Ru2A—Ru3A | −179.32 (2) | As1B—Ru1B—Ru2B—Ru3B | 176.54 (2) |
C48A—Ru2A—Ru3A—C51A | −8.8 (3) | C48B—Ru2B—Ru3B—C51B | −15.2 (3) |
C49A—Ru2A—Ru3A—C51A | −99.9 (2) | C49B—Ru2B—Ru3B—C51B | 73.5 (2) |
C47A—Ru2A—Ru3A—C51A | 80.5 (3) | C47B—Ru2B—Ru3B—C51B | −108.9 (2) |
As2A—Ru2A—Ru3A—C51A | 157.05 (17) | As2B—Ru2B—Ru3B—C51B | 150.70 (18) |
Ru1A—Ru2A—Ru3A—C51A | 177.58 (17) | Ru1B—Ru2B—Ru3B—C51B | 166.79 (17) |
C48A—Ru2A—Ru3A—C52A | −98.7 (3) | C48B—Ru2B—Ru3B—C50B | −109.9 (3) |
C49A—Ru2A—Ru3A—C52A | 170.3 (2) | C49B—Ru2B—Ru3B—C50B | −21.2 (2) |
C47A—Ru2A—Ru3A—C52A | −9.3 (3) | C47B—Ru2B—Ru3B—C50B | 156.4 (2) |
As2A—Ru2A—Ru3A—C52A | 67.20 (19) | As2B—Ru2B—Ru3B—C50B | 56.00 (18) |
Ru1A—Ru2A—Ru3A—C52A | 87.73 (18) | Ru1B—Ru2B—Ru3B—C50B | 72.08 (17) |
C48A—Ru2A—Ru3A—C50A | 83.4 (3) | C48B—Ru2B—Ru3B—C52B | 82.7 (3) |
C49A—Ru2A—Ru3A—C50A | −7.7 (2) | C49B—Ru2B—Ru3B—C52B | 171.5 (2) |
C47A—Ru2A—Ru3A—C50A | 172.7 (3) | C47B—Ru2B—Ru3B—C52B | −11.0 (2) |
As2A—Ru2A—Ru3A—C50A | −110.74 (17) | As2B—Ru2B—Ru3B—C52B | −111.34 (18) |
Ru1A—Ru2A—Ru3A—C50A | −90.22 (17) | Ru1B—Ru2B—Ru3B—C52B | −95.25 (17) |
C48A—Ru2A—Ru3A—Ru1A | 173.6 (2) | C48B—Ru2B—Ru3B—Ru1B | 178.0 (2) |
C49A—Ru2A—Ru3A—Ru1A | 82.55 (18) | C49B—Ru2B—Ru3B—Ru1B | −93.27 (18) |
C47A—Ru2A—Ru3A—Ru1A | −97.04 (19) | C47B—Ru2B—Ru3B—Ru1B | 84.28 (18) |
As2A—Ru2A—Ru3A—Ru1A | −20.53 (5) | As2B—Ru2B—Ru3B—Ru1B | −16.08 (6) |
C45A—Ru1A—Ru3A—C51A | 173.6 (4) | C45B—Ru1B—Ru3B—C51B | 156.8 (4) |
C46A—Ru1A—Ru3A—C51A | 77.1 (4) | C46B—Ru1B—Ru3B—C51B | −117.5 (3) |
C44A—Ru1A—Ru3A—C51A | −98.0 (4) | C44B—Ru1B—Ru3B—C51B | 60.2 (3) |
As1A—Ru1A—Ru3A—C51A | −3.6 (4) | As1B—Ru1B—Ru3B—C51B | −29.6 (3) |
Ru2A—Ru1A—Ru3A—C51A | −5.1 (4) | Ru2B—Ru1B—Ru3B—C51B | −22.5 (3) |
C45A—Ru1A—Ru3A—C52A | 88.5 (3) | C45B—Ru1B—Ru3B—C50B | 76.7 (3) |
C46A—Ru1A—Ru3A—C52A | −8.1 (3) | C46B—Ru1B—Ru3B—C50B | 162.4 (3) |
C44A—Ru1A—Ru3A—C52A | 176.8 (2) | C44B—Ru1B—Ru3B—C50B | −19.9 (3) |
As1A—Ru1A—Ru3A—C52A | −88.78 (18) | As1B—Ru1B—Ru3B—C50B | −109.69 (18) |
Ru2A—Ru1A—Ru3A—C52A | −90.23 (18) | Ru2B—Ru1B—Ru3B—C50B | −102.62 (18) |
C45A—Ru1A—Ru3A—C50A | −92.5 (3) | C45B—Ru1B—Ru3B—C52B | −94.3 (3) |
C46A—Ru1A—Ru3A—C50A | 171.0 (3) | C46B—Ru1B—Ru3B—C52B | −8.6 (2) |
C44A—Ru1A—Ru3A—C50A | −4.1 (2) | C44B—Ru1B—Ru3B—C52B | 169.1 (3) |
As1A—Ru1A—Ru3A—C50A | 90.30 (17) | As1B—Ru1B—Ru3B—C52B | 79.31 (18) |
Ru2A—Ru1A—Ru3A—C50A | 88.84 (17) | Ru2B—Ru1B—Ru3B—C52B | 86.38 (17) |
C45A—Ru1A—Ru3A—P1A | −0.3 (2) | C45B—Ru1B—Ru3B—P1B | −4.4 (2) |
C46A—Ru1A—Ru3A—P1A | −96.8 (2) | C46B—Ru1B—Ru3B—P1B | 81.30 (19) |
C44A—Ru1A—Ru3A—P1A | 88.10 (17) | C44B—Ru1B—Ru3B—P1B | −101.02 (19) |
As1A—Ru1A—Ru3A—P1A | −177.51 (6) | As1B—Ru1B—Ru3B—P1B | 169.22 (6) |
Ru2A—Ru1A—Ru3A—P1A | −178.96 (4) | Ru2B—Ru1B—Ru3B—P1B | 176.29 (5) |
C45A—Ru1A—Ru3A—Ru2A | 178.70 (19) | C45B—Ru1B—Ru3B—Ru2B | 179.3 (2) |
C46A—Ru1A—Ru3A—Ru2A | 82.1 (2) | C46B—Ru1B—Ru3B—Ru2B | −94.99 (18) |
C44A—Ru1A—Ru3A—Ru2A | −92.94 (16) | C44B—Ru1B—Ru3B—Ru2B | 82.69 (18) |
As1A—Ru1A—Ru3A—Ru2A | 1.45 (5) | As1B—Ru1B—Ru3B—Ru2B | −7.08 (5) |
C45A—Ru1A—As1A—C7A | 81.1 (3) | C45B—Ru1B—As1B—C7B | 79.3 (3) |
C46A—Ru1A—As1A—C7A | 177.0 (3) | C46B—Ru1B—As1B—C7B | −10.2 (3) |
C44A—Ru1A—As1A—C7A | −8.6 (3) | C44B—Ru1B—As1B—C7B | 173.0 (3) |
Ru3A—Ru1A—As1A—C7A | −101.6 (2) | Ru2B—Ru1B—As1B—C7B | −100.5 (2) |
Ru2A—Ru1A—As1A—C7A | −100.4 (2) | Ru3B—Ru1B—As1B—C7B | −94.5 (2) |
C45A—Ru1A—As1A—C13A | −152.3 (3) | C45B—Ru1B—As1B—C1B | −40.5 (3) |
C46A—Ru1A—As1A—C13A | −56.4 (3) | C46B—Ru1B—As1B—C1B | −130.0 (3) |
C44A—Ru1A—As1A—C13A | 118.0 (2) | C44B—Ru1B—As1B—C1B | 53.1 (3) |
Ru3A—Ru1A—As1A—C13A | 24.9 (2) | Ru2B—Ru1B—As1B—C1B | 139.59 (18) |
Ru2A—Ru1A—As1A—C13A | 26.17 (19) | Ru3B—Ru1B—As1B—C1B | 145.64 (18) |
C45A—Ru1A—As1A—C1A | −39.6 (3) | C45B—Ru1B—As1B—C13B | −152.7 (3) |
C46A—Ru1A—As1A—C1A | 56.3 (3) | C46B—Ru1B—As1B—C13B | 117.8 (2) |
C44A—Ru1A—As1A—C1A | −129.3 (2) | C44B—Ru1B—As1B—C13B | −59.1 (3) |
Ru3A—Ru1A—As1A—C1A | 137.67 (19) | Ru2B—Ru1B—As1B—C13B | 27.43 (17) |
Ru2A—Ru1A—As1A—C1A | 138.92 (19) | Ru3B—Ru1B—As1B—C13B | 33.47 (18) |
C48A—Ru2A—As2A—C14A | −59.7 (3) | C48B—Ru2B—As2B—C14B | 55.3 (3) |
C49A—Ru2A—As2A—C14A | 32.1 (3) | C49B—Ru2B—As2B—C14B | −34.6 (2) |
C47A—Ru2A—As2A—C14A | −148.7 (3) | C47B—Ru2B—As2B—C14B | 149.4 (3) |
Ru3A—Ru2A—As2A—C14A | 134.68 (19) | Ru3B—Ru2B—As2B—C14B | −110.52 (19) |
Ru1A—Ru2A—As2A—C14A | 116.88 (19) | Ru1B—Ru2B—As2B—C14B | −124.63 (18) |
C48A—Ru2A—As2A—C20A | 57.3 (3) | C48B—Ru2B—As2B—C20B | −63.5 (3) |
C49A—Ru2A—As2A—C20A | 149.1 (2) | C49B—Ru2B—As2B—C20B | −153.4 (3) |
C47A—Ru2A—As2A—C20A | −31.6 (3) | C47B—Ru2B—As2B—C20B | 30.6 (3) |
Ru3A—Ru2A—As2A—C20A | −108.28 (19) | Ru3B—Ru2B—As2B—C20B | 130.70 (19) |
Ru1A—Ru2A—As2A—C20A | −126.09 (18) | Ru1B—Ru2B—As2B—C20B | 116.59 (18) |
C48A—Ru2A—As2A—C13A | 173.3 (3) | C48B—Ru2B—As2B—C13B | 171.7 (3) |
C49A—Ru2A—As2A—C13A | −95.0 (3) | C49B—Ru2B—As2B—C13B | 81.8 (2) |
C47A—Ru2A—As2A—C13A | 84.3 (3) | C47B—Ru2B—As2B—C13B | −94.2 (3) |
Ru3A—Ru2A—As2A—C13A | 7.65 (19) | Ru3B—Ru2B—As2B—C13B | 5.88 (19) |
Ru1A—Ru2A—As2A—C13A | −10.16 (18) | Ru1B—Ru2B—As2B—C13B | −8.23 (18) |
C51A—Ru3A—P1A—C26A | 11.5 (3) | C51B—Ru3B—P1B—C26B | 142.9 (3) |
C52A—Ru3A—P1A—C26A | 101.3 (3) | C50B—Ru3B—P1B—C26B | −122.2 (3) |
C50A—Ru3A—P1A—C26A | −81.0 (3) | C52B—Ru3B—P1B—C26B | 45.2 (3) |
Ru1A—Ru3A—P1A—C26A | −171.44 (19) | Ru1B—Ru3B—P1B—C26B | −48.2 (2) |
C51A—Ru3A—P1A—C32A | 128.7 (3) | C51B—Ru3B—P1B—C32B | −95.3 (3) |
C52A—Ru3A—P1A—C32A | −141.4 (3) | C50B—Ru3B—P1B—C32B | −0.4 (3) |
C50A—Ru3A—P1A—C32A | 36.2 (3) | C52B—Ru3B—P1B—C32B | 167.0 (3) |
Ru1A—Ru3A—P1A—C32A | −54.2 (2) | Ru1B—Ru3B—P1B—C32B | 73.6 (2) |
C51A—Ru3A—P1A—C38A | −106.2 (3) | C51B—Ru3B—P1B—C38B | 21.9 (3) |
C52A—Ru3A—P1A—C38A | −16.3 (3) | C50B—Ru3B—P1B—C38B | 116.8 (3) |
C50A—Ru3A—P1A—C38A | 161.3 (3) | C52B—Ru3B—P1B—C38B | −75.7 (3) |
Ru1A—Ru3A—P1A—C38A | 70.9 (2) | Ru1B—Ru3B—P1B—C38B | −169.19 (19) |
C7A—As1A—C1A—C2A | 50.1 (5) | C7B—As1B—C1B—C6B | −129.5 (5) |
C13A—As1A—C1A—C2A | −58.5 (5) | C13B—As1B—C1B—C6B | 122.5 (5) |
Ru1A—As1A—C1A—C2A | 179.5 (4) | Ru1B—As1B—C1B—C6B | 1.0 (5) |
C7A—As1A—C1A—C6A | −132.6 (5) | C7B—As1B—C1B—C2B | 52.3 (5) |
C13A—As1A—C1A—C6A | 118.8 (5) | C13B—As1B—C1B—C2B | −55.8 (5) |
Ru1A—As1A—C1A—C6A | −3.2 (5) | Ru1B—As1B—C1B—C2B | −177.3 (4) |
C6A—C1A—C2A—C3A | 0.9 (9) | C6B—C1B—C2B—C3B | −0.5 (9) |
As1A—C1A—C2A—C3A | 178.2 (4) | As1B—C1B—C2B—C3B | 177.8 (5) |
C1A—C2A—C3A—C4A | 0.1 (9) | C1B—C2B—C3B—C4B | 1.3 (10) |
C2A—C3A—C4A—C5A | −1.4 (10) | C2B—C3B—C4B—C5B | −0.8 (10) |
C3A—C4A—C5A—C6A | 1.7 (10) | C3B—C4B—C5B—C6B | −0.4 (10) |
C2A—C1A—C6A—C5A | −0.6 (9) | C4B—C5B—C6B—C1B | 1.2 (9) |
As1A—C1A—C6A—C5A | −177.8 (4) | C2B—C1B—C6B—C5B | −0.8 (9) |
C4A—C5A—C6A—C1A | −0.7 (9) | As1B—C1B—C6B—C5B | −179.0 (5) |
C13A—As1A—C7A—C12A | −177.3 (4) | C1B—As1B—C7B—C8B | −86.9 (6) |
C1A—As1A—C7A—C12A | 82.6 (5) | C13B—As1B—C7B—C8B | 13.5 (6) |
Ru1A—As1A—C7A—C12A | −47.4 (5) | Ru1B—As1B—C7B—C8B | 144.9 (5) |
C13A—As1A—C7A—C8A | 4.6 (5) | C1B—As1B—C7B—C12B | 87.0 (5) |
C1A—As1A—C7A—C8A | −95.5 (5) | C13B—As1B—C7B—C12B | −172.5 (4) |
Ru1A—As1A—C7A—C8A | 134.5 (4) | Ru1B—As1B—C7B—C12B | −41.2 (5) |
C12A—C7A—C8A—C9A | −1.3 (9) | C12B—C7B—C8B—C9B | 0.7 (10) |
As1A—C7A—C8A—C9A | 176.7 (5) | As1B—C7B—C8B—C9B | 174.5 (5) |
C7A—C8A—C9A—C10A | 0.6 (11) | C7B—C8B—C9B—C10B | −1.3 (11) |
C8A—C9A—C10A—C11A | 0.2 (11) | C8B—C9B—C10B—C11B | 1.3 (11) |
C9A—C10A—C11A—C12A | −0.4 (10) | C9B—C10B—C11B—C12B | −0.5 (11) |
C8A—C7A—C12A—C11A | 1.2 (9) | C10B—C11B—C12B—C7B | −0.2 (10) |
As1A—C7A—C12A—C11A | −177.0 (5) | C8B—C7B—C12B—C11B | 0.1 (9) |
C10A—C11A—C12A—C7A | −0.3 (9) | As1B—C7B—C12B—C11B | −174.1 (5) |
C7A—As1A—C13A—As2A | 93.7 (3) | C14B—As2B—C13B—As1B | 151.6 (3) |
C1A—As1A—C13A—As2A | −163.8 (3) | C20B—As2B—C13B—As1B | −105.2 (3) |
Ru1A—As1A—C13A—As2A | −38.3 (3) | Ru2B—As2B—C13B—As1B | 28.5 (3) |
C14A—As2A—C13A—As1A | −105.4 (3) | C7B—As1B—C13B—As2B | 96.1 (3) |
C20A—As2A—C13A—As1A | 153.2 (3) | C1B—As1B—C13B—As2B | −161.9 (3) |
Ru2A—As2A—C13A—As1A | 30.0 (3) | Ru1B—As1B—C13B—As2B | −38.5 (3) |
C20A—As2A—C14A—C15A | −97.4 (5) | C20B—As2B—C14B—C15B | −74.7 (5) |
C13A—As2A—C14A—C15A | 158.3 (4) | C13B—As2B—C14B—C15B | 31.6 (5) |
Ru2A—As2A—C14A—C15A | 27.5 (5) | Ru2B—As2B—C14B—C15B | 154.9 (4) |
C20A—As2A—C14A—C19A | 74.3 (5) | C20B—As2B—C14B—C19B | 102.2 (5) |
C13A—As2A—C14A—C19A | −30.0 (5) | C13B—As2B—C14B—C19B | −151.4 (4) |
Ru2A—As2A—C14A—C19A | −160.8 (4) | Ru2B—As2B—C14B—C19B | −28.2 (5) |
C19A—C14A—C15A—C16A | −1.3 (9) | C19B—C14B—C15B—C16B | −0.9 (9) |
As2A—C14A—C15A—C16A | 170.5 (4) | As2B—C14B—C15B—C16B | 176.0 (5) |
C14A—C15A—C16A—C17A | 0.5 (9) | C14B—C15B—C16B—C17B | 3.4 (9) |
C15A—C16A—C17A—C18A | 0.8 (9) | C15B—C16B—C17B—C18B | −3.0 (10) |
C16A—C17A—C18A—C19A | −1.4 (9) | C16B—C17B—C18B—C19B | 0.1 (10) |
C17A—C18A—C19A—C14A | 0.6 (9) | C15B—C14B—C19B—C18B | −2.0 (9) |
C15A—C14A—C19A—C18A | 0.8 (9) | As2B—C14B—C19B—C18B | −179.0 (5) |
As2A—C14A—C19A—C18A | −170.6 (4) | C17B—C18B—C19B—C14B | 2.4 (9) |
C14A—As2A—C20A—C25A | −83.7 (5) | C14B—As2B—C20B—C21B | −97.5 (4) |
C13A—As2A—C20A—C25A | 23.4 (5) | C13B—As2B—C20B—C21B | 157.5 (4) |
Ru2A—As2A—C20A—C25A | 146.1 (5) | Ru2B—As2B—C20B—C21B | 28.0 (5) |
C14A—As2A—C20A—C21A | 93.6 (4) | C14B—As2B—C20B—C25B | 73.5 (5) |
C13A—As2A—C20A—C21A | −159.3 (4) | C13B—As2B—C20B—C25B | −31.5 (5) |
Ru2A—As2A—C20A—C21A | −36.6 (5) | Ru2B—As2B—C20B—C25B | −161.0 (4) |
C25A—C20A—C21A—C22A | −1.8 (9) | C25B—C20B—C21B—C22B | 0.1 (8) |
As2A—C20A—C21A—C22A | −179.2 (5) | As2B—C20B—C21B—C22B | 171.3 (4) |
C20A—C21A—C22A—C23A | −0.1 (10) | C20B—C21B—C22B—C23B | −1.4 (9) |
C21A—C22A—C23A—C24A | 2.4 (11) | C21B—C22B—C23B—C24B | 3.7 (10) |
C22A—C23A—C24A—C25A | −2.8 (11) | C22B—C23B—C24B—C25B | −4.8 (9) |
C21A—C20A—C25A—C24A | 1.4 (9) | C23B—C24B—C25B—C20B | 3.4 (9) |
As2A—C20A—C25A—C24A | 178.6 (5) | C21B—C20B—C25B—C24B | −1.1 (8) |
C23A—C24A—C25A—C20A | 0.9 (10) | As2B—C20B—C25B—C24B | −171.9 (4) |
C32A—P1A—C26A—C31A | −41.0 (5) | C32B—P1B—C26B—C27B | 110.3 (5) |
C38A—P1A—C26A—C31A | −144.9 (5) | C38B—P1B—C26B—C27B | 2.3 (6) |
Ru3A—P1A—C26A—C31A | 88.5 (4) | Ru3B—P1B—C26B—C27B | −123.0 (5) |
C32A—P1A—C26A—C27A | 151.6 (5) | C32B—P1B—C26B—C31B | −70.8 (5) |
C38A—P1A—C26A—C27A | 47.7 (5) | C38B—P1B—C26B—C31B | −178.8 (5) |
Ru3A—P1A—C26A—C27A | −78.9 (5) | Ru3B—P1B—C26B—C31B | 55.9 (5) |
C31A—C26A—C27A—C28A | 1.7 (9) | C31B—C26B—C27B—C28B | 1.7 (9) |
P1A—C26A—C27A—C28A | 169.5 (5) | P1B—C26B—C27B—C28B | −179.4 (5) |
C26A—C27A—C28A—C29A | −1.2 (9) | C26B—C27B—C28B—C29B | 1.0 (10) |
C27A—C28A—C29A—C30A | 1.0 (9) | C27B—C28B—C29B—C30B | −3.1 (10) |
C27A—C28A—C29A—Cl1A | −179.5 (5) | C27B—C28B—C29B—Cl1B | 175.4 (5) |
C28A—C29A—C30A—C31A | −1.3 (9) | C28B—C29B—C30B—C31B | 2.3 (10) |
Cl1A—C29A—C30A—C31A | 179.2 (5) | Cl1B—C29B—C30B—C31B | −176.2 (5) |
C27A—C26A—C31A—C30A | −2.0 (8) | C29B—C30B—C31B—C26B | 0.6 (10) |
P1A—C26A—C31A—C30A | −169.8 (4) | C27B—C26B—C31B—C30B | −2.5 (10) |
C29A—C30A—C31A—C26A | 1.8 (9) | P1B—C26B—C31B—C30B | 178.5 (5) |
C26A—P1A—C32A—C33A | 126.7 (5) | C26B—P1B—C32B—C33B | 24.8 (6) |
C38A—P1A—C32A—C33A | −126.3 (5) | C38B—P1B—C32B—C33B | 134.0 (6) |
Ru3A—P1A—C32A—C33A | 6.7 (6) | Ru3B—P1B—C32B—C33B | −103.2 (6) |
C26A—P1A—C32A—C37A | −52.8 (5) | C26B—P1B—C32B—C37B | −162.7 (4) |
C38A—P1A—C32A—C37A | 54.1 (5) | C38B—P1B—C32B—C37B | −53.5 (5) |
Ru3A—P1A—C32A—C37A | −172.9 (4) | Ru3B—P1B—C32B—C37B | 69.3 (5) |
C37A—C32A—C33A—C34A | 3.1 (9) | C37B—C32B—C33B—C34B | 0.9 (10) |
P1A—C32A—C33A—C34A | −176.5 (5) | P1B—C32B—C33B—C34B | 173.5 (6) |
C32A—C33A—C34A—C35A | −2.6 (9) | C32B—C33B—C34B—C35B | −2.0 (12) |
C33A—C34A—C35A—C36A | 0.9 (10) | C33B—C34B—C35B—C36B | 1.7 (12) |
C33A—C34A—C35A—Cl2A | 178.6 (5) | C33B—C34B—C35B—Cl2B | −177.6 (6) |
C34A—C35A—C36A—C37A | 0.2 (9) | C34B—C35B—C36B—C37B | −0.5 (10) |
Cl2A—C35A—C36A—C37A | −177.5 (5) | Cl2B—C35B—C36B—C37B | 178.9 (5) |
C35A—C36A—C37A—C32A | 0.3 (9) | C35B—C36B—C37B—C32B | −0.5 (9) |
C33A—C32A—C37A—C36A | −1.9 (8) | C33B—C32B—C37B—C36B | 0.3 (9) |
P1A—C32A—C37A—C36A | 177.7 (4) | P1B—C32B—C37B—C36B | −172.8 (5) |
C26A—P1A—C38A—C39A | 24.5 (5) | C26B—P1B—C38B—C39B | 89.1 (6) |
C32A—P1A—C38A—C39A | −80.8 (5) | C32B—P1B—C38B—C39B | −20.0 (6) |
Ru3A—P1A—C38A—C39A | 144.1 (4) | Ru3B—P1B—C38B—C39B | −143.6 (5) |
C26A—P1A—C38A—C43A | −157.9 (4) | C26B—P1B—C38B—C43B | −95.6 (5) |
C32A—P1A—C38A—C43A | 96.9 (5) | C32B—P1B—C38B—C43B | 155.3 (5) |
Ru3A—P1A—C38A—C43A | −38.2 (5) | Ru3B—P1B—C38B—C43B | 31.8 (5) |
C43A—C38A—C39A—C40A | 0.5 (8) | C43B—C38B—C39B—C40B | −5.8 (10) |
P1A—C38A—C39A—C40A | 178.1 (4) | P1B—C38B—C39B—C40B | 169.7 (5) |
C38A—C39A—C40A—C41A | 1.3 (9) | C38B—C39B—C40B—C41B | 1.6 (11) |
C39A—C40A—C41A—C42A | −2.3 (9) | C39B—C40B—C41B—C42B | 4.5 (10) |
C39A—C40A—C41A—Cl3A | 175.5 (4) | C39B—C40B—C41B—Cl3B | −176.5 (5) |
C40A—C41A—C42A—C43A | 1.5 (9) | C40B—C41B—C42B—C43B | −6.0 (10) |
Cl3A—C41A—C42A—C43A | −176.4 (5) | Cl3B—C41B—C42B—C43B | 174.9 (5) |
C41A—C42A—C43A—C38A | 0.4 (9) | C41B—C42B—C43B—C38B | 1.6 (9) |
C39A—C38A—C43A—C42A | −1.3 (8) | C39B—C38B—C43B—C42B | 4.1 (9) |
P1A—C38A—C43A—C42A | −179.1 (5) | P1B—C38B—C43B—C42B | −171.6 (5) |
Cg1 Cg2 and Cg3 are the centroids of the C14A–C19A, C20B–C25B and C1A–C6A benzene rings, respectively. |
D—H···A | D—H | H···A | D···A | D—H···A |
C5B—H5BA···O4Bi | 0.93 | 2.53 | 3.293 (8) | 139 |
C23B—H23B···Cl1Bii | 0.93 | 2.81 | 3.566 (7) | 139 |
C40B—H40B···O3Aii | 0.93 | 2.49 | 3.047 (8) | 119 |
C4A—H4AA···Cg1iii | 0.93 | 2.86 | 3.560 (7) | 133 |
C4B—H4BA···Cg2iv | 0.93 | 2.68 | 3.314 (7) | 126 |
C16A—H16A···Cg3v | 0.93 | 2.85 | 3.629 (7) | 142 |
C16B—H16B···Cg2vi | 0.93 | 2.94 | 3.591 (7) | 128 |
C24A—H24A···Cg1vii | 0.93 | 2.90 | 3.582 (7) | 131 |
Symmetry codes: (i) −x+3/2, y, z+1/2; (ii) −x+2, −y+1, z−1/2; (iii) −x+2, −y+2, z−1/2; (iv) −x+1, −y+1, z+1/2; (v) x+3/2, −y, z; (vi) −x−1/2, y+1, z+1/2; (vii) −x+1/2, y+2, z+1/2. |
Experimental details
Crystal data | |
Chemical formula | 2[Ru3(C25H22As2)(C18H12Cl3P)(CO)9]·CHCl3 |
Mr | 2905.69 |
Crystal system, space group | Orthorhombic, Pca21 |
Temperature (K) | 100 |
a, b, c (Å) | 15.4916 (6), 32.0500 (11), 21.1332 (8) |
V (Å3) | 10492.8 (7) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 2.42 |
Crystal size (mm) | 0.19 × 0.19 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART APEXII CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2005) |
Tmin, Tmax | 0.654, 0.790 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 73964, 27898, 22534 |
Rint | 0.052 |
(sin θ/λ)max (Å−1) | 0.705 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.043, 0.092, 1.03 |
No. of reflections | 27898 |
No. of parameters | 1298 |
No. of restraints | 1 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.24, −0.77 |
Absolute structure | Flack (1983), 12139 Friedel pairs |
Absolute structure parameter | 0.480 (7) |
Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 2005), SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).
Cg1 Cg2 and Cg3 are the centroids of the C14A–C19A, C20B–C25B and C1A–C6A benzene rings, respectively. |
D—H···A | D—H | H···A | D···A | D—H···A |
C5B—H5BA···O4Bi | 0.9300 | 2.5300 | 3.293 (8) | 139.00 |
C23B—H23B···Cl1Bii | 0.9300 | 2.8100 | 3.566 (7) | 139.00 |
C40B—H40B···O3Aii | 0.9300 | 2.4900 | 3.047 (8) | 119.00 |
C4A—H4AA···Cg1iii | 0.9300 | 2.8600 | 3.560 (7) | 133.00 |
C4B—H4BA···Cg2iv | 0.9300 | 2.6800 | 3.314 (7) | 126.00 |
C16A—H16A···Cg3v | 0.9300 | 2.8500 | 3.629 (7) | 142.00 |
C16B—H16B···Cg2vi | 0.9300 | 2.9400 | 3.591 (7) | 128.00 |
C24A—H24A···Cg1vii | 0.9300 | 2.9000 | 3.582 (7) | 131.00 |
Symmetry codes: (i) −x+3/2, y, z+1/2; (ii) −x+2, −y+1, z−1/2; (iii) −x+2, −y+2, z−1/2; (iv) −x+1, −y+1, z+1/2; (v) x+3/2, −y, z; (vi) −x−1/2, y+1, z+1/2; (vii) −x+1/2, y+2, z+1/2. |
Triangulo-triruthenium clusters are known for their interesting structural variations and related catalytic activity. A large number of substituted derivatives, Ru3(CO)12-nLn (L = group 15 ligand) have been reported (Bruce et al., 1985, 1988a,b). As part of our study on the substitution of transition metal-carbonyl clusters with mixed-ligand complexes, we have published several structures of triangulo-triruthenium-carbonyl clusters containing mixed P/As and P/Sb ligands (Shawkataly et al., 1998, 2004, 2009). Herein we report the synthesis and structure of title compound.
The asymmetry unit consists of two molecules of triangulo-triruthenium complex (A and B) and one molecule of chloroform solvent (Fig. 1). The bond lengths and angles of title compound are comparable to its related structure (Shawkataly et al., 2009). The bis(diphenylarsino)methane ligand bridges the Ru1—Ru2 bond and the monodentate phosphine ligand bonds to the Ru3 atom. Both the phosphine and arsine ligands are equatorial with respect to the Ru3 triangle. Additionally, each Ru atom carries one equatorial and two axial terminal carbonyl ligands. The three phosphine-substituted benzene rings make dihedral angles (C26–C31/C32–C37, C26–C31/C38–C43 and C32–C37/C38–C43) of 73.5 (3), 57.2 (3) and 75.7 (3)° with each other in molecule A whereas these angles are 60.7 (3), 86.8 (3) and 54.9 (3)° in molecule B. The dihedral angles between the two benzene rings (C1–C6/C7–C12 and C14–C19/C20–C25) are 87.3 (3) and 89.6 (3)° for the two diphenylarsino groups in molecule A whereas these angles are 85.6 (3) and 87.7 (3)° in molecule B. In the crystal packing, the molecules are linked together into three-dimensional framework via intermolecular C5B—H5BA···O4B, C40B—H40B···O3A and C23B—H23B···Cl1B hydrogen bonds (Fig 2). Weak intermolecular C—H···π interactions furture stabilize the crystal structure (Table 1).