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The title mononuclear chromium compound, [Cr(C32H28P2)(CO)3], (I), and its rhodium complexes [CrRh(C7H8)(C32H28P2)(CO)3]BF4·0.75CH4O, (II), and [CrRh(C8H12)(C32H28P2)(CO)3]BF4·1.5CH4O, (III), prepared as a ligand and precatalysts, respectively, for application in asymmetric homogeneous hydrogenation, have been studied by single-crystal X-ray diffraction. The structures of the free and complexed ligand are compared. It was found that the backbone of the ligand remains rigid on coordination, while only minor conformational changes of its side chains are observed. Both elements of central and planar chirality seem to build a well defined chiral environment for stereoselective catalysis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270104020773/tr1096sup1.cif
Contains datablocks global, I, II, III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270104020773/tr1096Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270104020773/tr1096IIsup3.hkl
Contains datablock II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270104020773/tr1096IIIsup4.hkl
Contains datablock III

CCDC references: 254914; 254915; 254916

Computing details top

(R,R)-Tricarbonyl{η6-2-[1-diphenylphosphino-1- (diphenylphosphino)ethyl]benzene}chromium(0) (I) top
Crystal data top
[Cr(C32H28P2)(CO)3]F(000) = 1264
Mr = 610.51Dx = 1.319 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 8096 reflections
a = 10.6758 (12) Åθ = 2.4–25.2°
b = 13.5533 (15) ŵ = 0.51 mm1
c = 21.255 (2) ÅT = 293 K
V = 3075.4 (6) Å3Rod, yellow
Z = 40.70 × 0.20 × 0.12 mm
Data collection top
Bruker SMART APEX CCD
diffractometer
5572 independent reflections
Radiation source: fine-focus sealed tube4996 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
Detector resolution: 0 pixels mm-1θmax = 25.2°, θmin = 2.4°
φ and ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Sheldrick; 1996)
k = 1616
Tmin = 0.717, Tmax = 0.941l = 2525
33737 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.042H-atom parameters constrained
wR(F2) = 0.098 w = 1/[σ2(Fo2) + (0.0546P)2 + 1.0577P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
5572 reflectionsΔρmax = 0.33 e Å3
371 parametersΔρmin = 0.16 e Å3
0 restraintsAbsolute structure: Flack (1983), 2430 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (2)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cr10.15520 (4)0.31365 (3)0.89842 (2)0.04051 (13)
P10.30442 (8)0.12244 (6)0.79891 (4)0.0441 (2)
P20.07943 (9)0.03049 (6)0.83940 (4)0.0511 (2)
C10.1711 (3)0.2012 (2)0.82331 (12)0.0376 (6)
C250.1262 (4)0.0865 (3)0.62873 (17)0.0614 (9)
H250.04090.09110.61190.080*
C20.1511 (3)0.2944 (2)0.79614 (13)0.0435 (7)
H20.21030.31880.76460.057*
C80.1061 (3)0.0665 (2)0.90104 (14)0.0464 (7)
H80.19540.06370.91170.060*
C260.1499 (3)0.1107 (2)0.69062 (14)0.0493 (7)
H260.08060.13210.71760.064*
C50.0173 (3)0.2257 (2)0.88608 (14)0.0437 (7)
H50.07850.20140.91670.057*
C90.1608 (4)0.1377 (2)0.87144 (16)0.0580 (8)
C270.4352 (3)0.2095 (2)0.79696 (15)0.0501 (8)
C210.2687 (3)0.1054 (2)0.71520 (14)0.0462 (7)
C60.0847 (3)0.1667 (2)0.87004 (12)0.0393 (6)
C340.2883 (3)0.3990 (3)0.8868 (2)0.0646 (10)
C40.0338 (3)0.3192 (2)0.85912 (14)0.0474 (7)
H40.10380.36080.87280.062*
O20.3692 (3)0.4521 (2)0.8792 (2)0.1073 (12)
O30.3038 (3)0.2077 (2)0.99631 (14)0.0919 (10)
C320.4675 (3)0.2694 (3)0.74669 (19)0.0644 (10)
H320.41480.26960.70890.084*
C150.0860 (4)0.0570 (3)0.85191 (17)0.0610 (9)
C300.6473 (4)0.3297 (4)0.8006 (3)0.0940 (15)
H300.72200.37180.80170.122*
O10.0586 (3)0.4493 (3)0.99766 (16)0.1090 (12)
C200.1687 (5)0.0038 (3)0.8204 (2)0.0838 (13)
H200.13620.05410.79160.109*
C140.1412 (4)0.2279 (3)0.8424 (2)0.0832 (13)
H140.07830.23330.80900.108*
C280.5121 (3)0.2105 (3)0.84998 (18)0.0661 (10)
H280.49230.16860.88620.086*
C230.3410 (4)0.0515 (4)0.61445 (18)0.0832 (13)
H230.40990.03070.58700.108*
C160.1340 (4)0.1299 (4)0.8918 (2)0.0846 (12)
H160.07670.17520.91340.110*
C220.3658 (4)0.0757 (3)0.67595 (18)0.0704 (11)
H220.45160.07200.69210.092*
C120.2976 (6)0.3040 (4)0.9058 (3)0.1051 (16)
H120.34260.36320.91940.137*
C240.2225 (4)0.0560 (3)0.59094 (17)0.0716 (11)
H240.20620.03740.54710.093*
C170.2613 (5)0.1383 (5)0.9009 (3)0.1145 (19)
H170.29440.18880.92940.149*
C110.3237 (6)0.2154 (4)0.9330 (3)0.1120 (19)
H110.39020.21020.96460.146*
C130.2094 (5)0.3109 (4)0.8598 (3)0.1065 (17)
H130.19390.37420.83900.138*
C70.0346 (4)0.0511 (3)0.96275 (15)0.0653 (10)
H7A0.05930.10200.99310.085*
H7B0.05440.01420.97990.085*
H7C0.05560.05570.95480.085*
C310.5720 (4)0.3288 (4)0.7486 (2)0.0834 (13)
H310.59260.37070.71250.108*
C290.6176 (4)0.2714 (4)0.8511 (2)0.0888 (15)
H290.67120.27250.88860.115*
C330.0964 (4)0.3977 (3)0.96015 (18)0.0653 (10)
C100.2559 (5)0.1326 (3)0.9158 (2)0.0876 (14)
H100.27560.06900.93540.114*
C180.3410 (5)0.0767 (6)0.8702 (4)0.125 (3)
H180.43130.08270.87740.162*
C190.2968 (6)0.0051 (5)0.8288 (3)0.119 (2)
H190.35510.03800.80610.154*
C30.0483 (3)0.3535 (2)0.81309 (14)0.0483 (8)
H30.03460.41760.79290.063*
C350.2468 (4)0.2495 (3)0.95873 (16)0.0577 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cr10.0371 (2)0.0421 (2)0.0423 (2)0.0015 (2)0.0030 (2)0.0088 (2)
P10.0438 (4)0.0480 (4)0.0405 (4)0.0112 (3)0.0011 (3)0.0023 (3)
P20.0664 (6)0.0450 (4)0.0421 (4)0.0007 (4)0.0013 (4)0.0019 (4)
C10.0376 (15)0.0421 (15)0.0331 (13)0.0012 (13)0.0025 (11)0.0025 (12)
C250.069 (2)0.064 (2)0.051 (2)0.0041 (18)0.0057 (17)0.0020 (16)
C20.0442 (16)0.0469 (17)0.0393 (15)0.0028 (14)0.0010 (14)0.0003 (12)
C80.0576 (18)0.0445 (15)0.0371 (15)0.0014 (14)0.0002 (15)0.0035 (13)
C260.0521 (18)0.0531 (17)0.0427 (16)0.0064 (16)0.0030 (15)0.0043 (14)
C50.0356 (15)0.0535 (17)0.0421 (17)0.0052 (13)0.0013 (13)0.0094 (13)
C90.065 (2)0.0508 (19)0.058 (2)0.0013 (18)0.0099 (19)0.0009 (15)
C270.0391 (16)0.061 (2)0.0501 (17)0.0131 (15)0.0001 (14)0.0101 (15)
C210.0530 (19)0.0452 (17)0.0405 (16)0.0036 (14)0.0056 (14)0.0037 (13)
C60.0434 (16)0.0427 (16)0.0319 (13)0.0010 (13)0.0057 (13)0.0056 (11)
C340.053 (2)0.056 (2)0.086 (3)0.0014 (17)0.003 (2)0.0134 (19)
C40.0364 (15)0.0546 (18)0.0510 (17)0.0116 (15)0.0071 (13)0.0130 (15)
O20.0719 (19)0.076 (2)0.174 (4)0.0332 (17)0.018 (2)0.019 (2)
O30.099 (2)0.098 (2)0.0788 (18)0.0108 (19)0.0464 (17)0.0023 (17)
C320.045 (2)0.078 (2)0.069 (2)0.0001 (18)0.0003 (17)0.0061 (19)
C150.067 (2)0.061 (2)0.056 (2)0.0007 (19)0.0036 (18)0.0199 (17)
C300.051 (2)0.105 (4)0.126 (4)0.008 (3)0.012 (3)0.005 (3)
O10.112 (3)0.120 (3)0.095 (2)0.016 (2)0.003 (2)0.064 (2)
C200.083 (3)0.076 (3)0.092 (3)0.019 (2)0.019 (3)0.031 (2)
C140.072 (3)0.054 (2)0.124 (4)0.000 (2)0.010 (3)0.011 (2)
C280.049 (2)0.085 (3)0.065 (2)0.0112 (19)0.0091 (17)0.005 (2)
C230.083 (3)0.117 (4)0.050 (2)0.018 (3)0.016 (2)0.021 (2)
C160.071 (3)0.086 (3)0.096 (3)0.010 (2)0.012 (3)0.006 (3)
C220.056 (2)0.096 (3)0.059 (2)0.018 (2)0.0088 (18)0.014 (2)
C120.111 (4)0.068 (3)0.136 (5)0.032 (3)0.005 (4)0.012 (3)
C240.096 (3)0.080 (3)0.0380 (18)0.004 (2)0.002 (2)0.0108 (18)
C170.078 (3)0.124 (4)0.141 (5)0.028 (3)0.023 (4)0.032 (4)
C110.148 (5)0.086 (4)0.102 (4)0.044 (4)0.027 (4)0.007 (3)
C130.090 (3)0.057 (3)0.172 (5)0.008 (3)0.007 (4)0.017 (3)
C70.100 (3)0.059 (2)0.0369 (17)0.003 (2)0.0060 (18)0.0014 (15)
C310.051 (2)0.100 (3)0.100 (3)0.008 (2)0.005 (2)0.015 (3)
C290.052 (2)0.119 (4)0.095 (3)0.000 (2)0.026 (2)0.012 (3)
C330.066 (2)0.072 (2)0.058 (2)0.006 (2)0.0049 (19)0.0311 (19)
C100.121 (4)0.067 (3)0.074 (3)0.028 (3)0.020 (3)0.009 (2)
C180.061 (3)0.152 (6)0.161 (6)0.004 (4)0.003 (4)0.084 (5)
C190.085 (4)0.110 (4)0.162 (6)0.035 (3)0.040 (4)0.069 (4)
C30.0536 (19)0.0444 (17)0.0469 (17)0.0082 (15)0.0062 (15)0.0026 (13)
C350.062 (2)0.062 (2)0.050 (2)0.0039 (18)0.0149 (18)0.0099 (16)
Geometric parameters (Å, º) top
Cr1—C351.832 (4)C32—C311.376 (5)
Cr1—C331.847 (3)C32—H320.9800
Cr1—C341.849 (4)C15—C201.381 (6)
Cr1—C42.186 (3)C15—C161.399 (6)
Cr1—C22.190 (3)C30—C311.366 (6)
Cr1—C32.210 (3)C30—C291.371 (7)
Cr1—C52.209 (3)C30—H300.9800
Cr1—C12.214 (3)O1—C331.135 (4)
Cr1—C62.213 (3)C20—C191.384 (8)
P1—C271.828 (4)C20—H200.9800
P1—C211.834 (3)C14—C131.389 (7)
P1—C11.854 (3)C14—H140.9800
P2—C151.822 (4)C28—C291.397 (6)
P2—C91.825 (4)C28—H280.9800
P2—C81.878 (3)C23—C241.362 (6)
C1—C21.405 (4)C23—C221.373 (5)
C1—C61.434 (4)C23—H230.9800
C25—C241.369 (5)C16—C171.377 (6)
C25—C261.379 (5)C16—H160.9800
C25—H250.9800C22—H220.9800
C2—C31.406 (4)C12—C131.360 (7)
C2—H20.9800C12—C111.362 (7)
C8—C61.526 (4)C12—H120.9800
C8—C71.532 (4)C24—H240.9800
C8—H80.9800C17—C181.359 (9)
C26—C211.374 (5)C17—H170.9800
C26—H260.9800C11—C101.383 (6)
C5—C61.392 (4)C11—H110.9800
C5—C41.402 (4)C13—H130.9800
C5—H50.9800C7—H7A0.9801
C9—C141.386 (5)C7—H7B0.9801
C9—C101.387 (6)C7—H7C0.9801
C27—C321.386 (5)C31—H310.9800
C27—C281.395 (5)C29—H290.9800
C21—C221.390 (5)C10—H100.9800
C34—O21.136 (4)C18—C191.392 (9)
C4—C31.394 (4)C18—H180.9800
C4—H40.9800C19—H190.9800
O3—C351.153 (4)C3—H30.9800
C35—Cr1—C3388.68 (17)C1—C6—C8119.5 (3)
C35—Cr1—C3488.86 (17)C5—C6—Cr171.50 (16)
C33—Cr1—C3488.32 (17)C1—C6—Cr171.12 (15)
C35—Cr1—C4140.98 (15)C8—C6—Cr1129.18 (19)
C33—Cr1—C486.34 (14)O2—C34—Cr1179.2 (4)
C34—Cr1—C4129.57 (16)C3—C4—C5120.6 (3)
C35—Cr1—C2130.44 (14)C3—C4—Cr172.47 (18)
C33—Cr1—C2140.52 (15)C5—C4—Cr172.31 (17)
C34—Cr1—C287.56 (15)C3—C4—H4119.7
C4—Cr1—C266.81 (11)C5—C4—H4119.7
C35—Cr1—C3165.03 (13)Cr1—C4—H4127.6
C33—Cr1—C3104.87 (15)C31—C32—C27121.4 (4)
C34—Cr1—C397.71 (16)C31—C32—H32119.3
C4—Cr1—C336.97 (12)C27—C32—H32119.3
C2—Cr1—C337.27 (11)C20—C15—C16118.8 (4)
C35—Cr1—C5105.78 (14)C20—C15—P2115.6 (3)
C33—Cr1—C597.68 (15)C16—C15—P2125.6 (3)
C34—Cr1—C5164.22 (15)C31—C30—C29119.5 (4)
C4—Cr1—C537.21 (12)C31—C30—H30120.3
C2—Cr1—C578.52 (11)C29—C30—H30120.3
C3—Cr1—C566.67 (12)C15—C20—C19121.1 (5)
C35—Cr1—C197.88 (13)C15—C20—H20119.4
C33—Cr1—C1164.28 (15)C19—C20—H20119.4
C34—Cr1—C1106.00 (14)C9—C14—C13121.1 (5)
C4—Cr1—C179.55 (11)C9—C14—H14119.5
C2—Cr1—C137.20 (10)C13—C14—H14119.5
C3—Cr1—C167.41 (11)C27—C28—C29119.6 (4)
C5—Cr1—C166.83 (10)C27—C28—H28120.2
C35—Cr1—C686.87 (13)C29—C28—H28120.2
C33—Cr1—C6129.24 (15)C24—C23—C22121.2 (4)
C34—Cr1—C6142.02 (14)C24—C23—H23119.4
C4—Cr1—C667.20 (11)C22—C23—H23119.4
C2—Cr1—C667.37 (11)C17—C16—C15120.3 (5)
C3—Cr1—C679.66 (11)C17—C16—H16119.9
C5—Cr1—C636.70 (10)C15—C16—H16119.9
C1—Cr1—C637.80 (10)C23—C22—C21119.8 (4)
C27—P1—C21102.60 (15)C23—C22—H22120.1
C27—P1—C1102.77 (13)C21—C22—H22120.1
C21—P1—C1100.63 (13)C13—C12—C11120.4 (5)
C15—P2—C9104.50 (18)C13—C12—H12119.8
C15—P2—C8100.55 (15)C11—C12—H12119.8
C9—P2—C8102.99 (15)C23—C24—C25119.7 (3)
C2—C1—C6118.7 (3)C23—C24—H24120.1
C2—C1—P1121.3 (2)C25—C24—H24120.1
C6—C1—P1120.0 (2)C18—C17—C16120.0 (6)
C2—C1—Cr170.49 (16)C18—C17—H17120.0
C6—C1—Cr171.08 (15)C16—C17—H17120.0
P1—C1—Cr1131.08 (14)C12—C11—C10119.7 (5)
C24—C25—C26119.6 (4)C12—C11—H11120.1
C24—C25—H25120.2C10—C11—H11120.1
C26—C25—H25120.2C12—C13—C14119.9 (5)
C1—C2—C3121.7 (3)C12—C13—H13120.0
C1—C2—Cr172.31 (16)C14—C13—H13120.0
C3—C2—Cr172.14 (17)C8—C7—H7A109.5
C1—C2—H2119.1C8—C7—H7B109.5
C3—C2—H2119.1H7A—C7—H7B109.5
Cr1—C2—H2128.8C8—C7—H7C109.5
C6—C8—C7114.6 (3)H7A—C7—H7C109.5
C6—C8—P2107.39 (19)H7B—C7—H7C109.5
C7—C8—P2115.2 (2)C30—C31—C32120.5 (4)
C6—C8—H8106.3C30—C31—H31119.8
C7—C8—H8106.3C32—C31—H31119.8
P2—C8—H8106.3C30—C29—C28120.9 (4)
C21—C26—C25121.3 (3)C30—C29—H29119.5
C21—C26—H26119.3C28—C29—H29119.5
C25—C26—H26119.3O1—C33—Cr1179.0 (4)
C6—C5—C4121.2 (3)C11—C10—C9121.5 (4)
C6—C5—Cr171.80 (16)C11—C10—H10119.3
C4—C5—Cr170.47 (17)C9—C10—H10119.3
C6—C5—H5119.4C17—C18—C19121.3 (6)
C4—C5—H5119.4C17—C18—H18119.3
Cr1—C5—H5131.2C19—C18—H18119.3
C14—C9—C10117.2 (4)C20—C19—C18118.5 (6)
C14—C9—P2117.7 (3)C20—C19—H19120.8
C10—C9—P2124.3 (3)C18—C19—H19120.8
C32—C27—C28118.1 (3)C4—C3—C2118.7 (3)
C32—C27—P1125.9 (3)C4—C3—Cr170.57 (17)
C28—C27—P1115.9 (3)C2—C3—Cr170.60 (17)
C26—C21—C22118.4 (3)C4—C3—H3120.6
C26—C21—P1123.7 (2)C2—C3—H3120.6
C22—C21—P1117.6 (3)Cr1—C3—H3130.7
C5—C6—C1119.0 (3)O3—C35—Cr1178.9 (3)
C5—C6—C8121.5 (3)
C27—P1—C1—C245.1 (3)C1—P1—C27—C3285.6 (3)
C21—P1—C1—C260.6 (3)C21—P1—C27—C28157.7 (3)
C27—P1—C1—C6135.9 (2)C1—P1—C27—C2898.1 (3)
C21—P1—C1—C6118.4 (2)C25—C26—C21—C220.6 (5)
C27—P1—C1—Cr145.5 (2)C25—C26—C21—P1172.7 (3)
C21—P1—C1—Cr1151.21 (19)C27—P1—C21—C26131.8 (3)
C35—Cr1—C1—C2154.3 (2)C1—P1—C21—C2626.0 (3)
C33—Cr1—C1—C291.8 (6)C27—P1—C21—C2254.9 (3)
C34—Cr1—C1—C263.2 (2)C1—P1—C21—C22160.7 (3)
C4—Cr1—C1—C265.20 (19)C4—C5—C6—C12.4 (4)
C5—Cr1—C1—C2101.88 (19)Cr1—C5—C6—C154.8 (2)
C3—Cr1—C1—C228.65 (18)C4—C5—C6—C8177.6 (3)
C6—Cr1—C1—C2131.3 (2)Cr1—C5—C6—C8125.2 (3)
C35—Cr1—C1—C674.4 (2)C4—C5—C6—Cr152.4 (2)
C33—Cr1—C1—C639.5 (6)C2—C1—C6—C51.2 (4)
C34—Cr1—C1—C6165.51 (19)P1—C1—C6—C5177.8 (2)
C4—Cr1—C1—C666.10 (17)Cr1—C1—C6—C555.0 (2)
C2—Cr1—C1—C6131.3 (2)C2—C1—C6—C8178.8 (2)
C5—Cr1—C1—C629.42 (16)P1—C1—C6—C82.2 (3)
C3—Cr1—C1—C6102.66 (18)Cr1—C1—C6—C8125.0 (2)
C35—Cr1—C1—P139.3 (2)C2—C1—C6—Cr153.8 (2)
C33—Cr1—C1—P1153.3 (5)P1—C1—C6—Cr1127.17 (19)
C34—Cr1—C1—P151.8 (2)C7—C8—C6—C517.9 (4)
C4—Cr1—C1—P1179.8 (2)P2—C8—C6—C5111.5 (3)
C2—Cr1—C1—P1115.0 (3)C7—C8—C6—C1162.1 (3)
C5—Cr1—C1—P1143.2 (2)P2—C8—C6—C168.5 (3)
C3—Cr1—C1—P1143.6 (2)C7—C8—C6—Cr173.2 (4)
C6—Cr1—C1—P1113.7 (3)P2—C8—C6—Cr1157.43 (17)
C6—C1—C2—C30.8 (4)C6—C5—C4—C33.2 (4)
P1—C1—C2—C3178.2 (2)Cr1—C5—C4—C356.2 (3)
Cr1—C1—C2—C354.9 (3)C6—C5—C4—Cr153.0 (2)
C6—C1—C2—Cr154.1 (2)C28—C27—C32—C310.3 (5)
P1—C1—C2—Cr1126.90 (19)P1—C27—C32—C31176.4 (3)
C35—Cr1—C2—C134.4 (3)C9—P2—C15—C20167.4 (3)
C33—Cr1—C2—C1154.8 (2)C8—P2—C15—C2086.0 (3)
C34—Cr1—C2—C1120.8 (2)C9—P2—C15—C1615.0 (4)
C4—Cr1—C2—C1103.8 (2)C8—P2—C15—C1691.5 (4)
C5—Cr1—C2—C166.63 (18)C16—C15—C20—C191.4 (6)
C3—Cr1—C2—C1133.0 (3)P2—C15—C20—C19176.3 (4)
C6—Cr1—C2—C129.92 (16)C10—C9—C14—C133.7 (7)
C35—Cr1—C2—C3167.4 (2)P2—C9—C14—C13173.4 (4)
C33—Cr1—C2—C321.8 (3)C32—C27—C28—C290.4 (5)
C34—Cr1—C2—C3106.1 (2)P1—C27—C28—C29176.9 (3)
C4—Cr1—C2—C329.25 (19)C20—C15—C16—C172.1 (7)
C5—Cr1—C2—C366.40 (19)P2—C15—C16—C17175.3 (4)
C6—Cr1—C2—C3103.1 (2)C24—C23—C22—C210.1 (7)
C1—Cr1—C2—C3133.0 (3)C26—C21—C22—C230.7 (6)
C15—P2—C8—C692.3 (2)P1—C21—C22—C23172.9 (4)
C9—P2—C8—C6160.0 (2)C22—C23—C24—C251.0 (7)
C15—P2—C8—C736.7 (3)C26—C25—C24—C231.2 (6)
C9—P2—C8—C771.0 (3)C15—C16—C17—C181.0 (8)
C24—C25—C26—C210.4 (6)C13—C12—C11—C103.0 (9)
C35—Cr1—C5—C661.7 (2)C11—C12—C13—C143.0 (9)
C33—Cr1—C5—C6152.5 (2)C9—C14—C13—C120.5 (8)
C34—Cr1—C5—C695.9 (5)C29—C30—C31—C320.4 (7)
C4—Cr1—C5—C6134.0 (3)C27—C32—C31—C300.2 (7)
C2—Cr1—C5—C667.38 (17)C31—C30—C29—C280.6 (8)
C3—Cr1—C5—C6104.55 (19)C27—C28—C29—C300.6 (6)
C1—Cr1—C5—C630.25 (16)C12—C11—C10—C90.4 (9)
C35—Cr1—C5—C4164.31 (19)C14—C9—C10—C113.6 (7)
C33—Cr1—C5—C473.5 (2)P2—C9—C10—C11172.5 (4)
C34—Cr1—C5—C438.1 (5)C16—C17—C18—C190.8 (9)
C2—Cr1—C5—C466.61 (18)C15—C20—C19—C180.3 (8)
C3—Cr1—C5—C429.43 (17)C17—C18—C19—C201.5 (9)
C6—Cr1—C5—C4134.0 (3)C5—C4—C3—C22.7 (4)
C1—Cr1—C5—C4103.74 (18)Cr1—C4—C3—C253.5 (3)
C15—P2—C9—C1464.3 (4)C5—C4—C3—Cr156.2 (2)
C8—P2—C9—C14169.0 (3)C1—C2—C3—C41.5 (4)
C15—P2—C9—C10126.8 (4)Cr1—C2—C3—C453.5 (3)
C8—P2—C9—C1022.1 (4)C1—C2—C3—Cr154.9 (3)
C21—P1—C27—C3218.5 (3)
(R,R)-tricarbonyl-1κ3C-{µ-1(η6):2κ2P,P'-1-(diphenylphosphino)-2-[1- (diphenylphosphino)ethyl]benzene}[2(η4)-norbornadiene]chromium(0)rhodium(I) tetrafluoroborate methanol 0.75-solvate (II) top
Crystal data top
[CrRh(C7H8)(C32H28P2)(CO)3]·BF4·0.75CH4ODx = 1.546 Mg m3
Mr = 916.40Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P43212Cell parameters from 8096 reflections
Hall symbol: P 4nw 2abwθ = 1.5–25.0°
a = 14.3886 (6) ŵ = 0.84 mm1
c = 76.056 (4) ÅT = 110 K
V = 15746.0 (13) Å3Fragment, red
Z = 160.16 × 0.10 × 0.10 mm
F(000) = 7448
Data collection top
Bruker SMART APEX CCD
diffractometer
13552 independent reflections
Radiation source: fine-focus sealed tube9225 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.105
Detector resolution: 0 pixels mm-1θmax = 25.0°, θmin = 1.5°
φ and ω scansh = 1716
Absorption correction: multi-scan
(SADABS; Sheldrick; 1996)
k = 1617
Tmin = 0.878, Tmax = 0.921l = 8570
72654 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.071H-atom parameters constrained
wR(F2) = 0.174Calculated w = 1/[σ2(Fo2) + (0.0804P)2 + 29.8752P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
13552 reflectionsΔρmax = 1.77 e Å3
983 parametersΔρmin = 0.90 e Å3
9 restraintsAbsolute structure: Flack (1983), 5780 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.01 (4)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Rh10.22302 (6)0.77146 (6)0.011497 (10)0.0312 (2)
Cr10.51228 (12)0.76647 (12)0.03666 (2)0.0329 (4)
P10.2699 (2)0.76309 (18)0.01705 (4)0.0320 (7)
P20.3574 (2)0.84285 (19)0.01953 (3)0.0301 (7)
O10.4793 (5)0.9689 (5)0.04294 (10)0.0438 (19)
O20.6970 (6)0.7915 (6)0.05386 (10)0.053 (2)
O30.4427 (5)0.7224 (6)0.07218 (10)0.048 (2)
C10.3953 (8)0.7375 (7)0.01877 (13)0.035 (3)
C20.4911 (7)0.8895 (8)0.04061 (13)0.033 (3)
C30.6271 (8)0.7826 (8)0.04724 (13)0.038 (3)
C40.4691 (7)0.7387 (8)0.05834 (15)0.035 (3)
C50.4614 (8)0.7890 (7)0.00914 (14)0.035 (3)
C60.5543 (8)0.7590 (8)0.00845 (14)0.043 (3)
H60.59810.79310.00220.051*
C70.5812 (9)0.6766 (9)0.01733 (13)0.051 (4)
H70.64350.65920.01720.062*
C80.5162 (9)0.6197 (8)0.02642 (15)0.047 (3)
H80.53310.56320.03140.056*
C90.4276 (8)0.6529 (7)0.02732 (13)0.037 (3)
H90.38470.61920.03390.045*
C100.4325 (7)0.8756 (6)0.00077 (13)0.028 (2)
H100.39300.91100.00730.034*
C110.4293 (8)0.7777 (7)0.03467 (13)0.037 (3)
C120.4081 (7)0.6844 (7)0.03731 (14)0.038 (3)
H120.36300.65550.03050.046*
C130.4557 (9)0.6340 (8)0.05045 (14)0.049 (4)
H130.44080.57210.05260.058*
C140.5244 (9)0.6772 (10)0.06001 (15)0.050 (3)
H140.55650.64390.06850.060*
C150.5462 (8)0.7685 (9)0.05715 (14)0.045 (3)
H150.59310.79690.06360.054*
C160.4973 (7)0.8190 (7)0.04439 (13)0.035 (3)
H160.51130.88130.04250.042*
C170.3307 (7)0.9495 (7)0.03106 (13)0.028 (2)
C180.3075 (7)1.0289 (8)0.02219 (15)0.038 (3)
H180.31191.03100.01000.046*
C190.2767 (8)1.1073 (8)0.03162 (19)0.052 (3)
H190.26051.16080.02550.062*
C200.2702 (7)1.1068 (8)0.04960 (17)0.044 (3)
H200.25171.15950.05580.053*
C210.2915 (7)1.0271 (8)0.05805 (16)0.044 (3)
H210.28611.02490.07020.053*
C220.3204 (8)0.9501 (7)0.04937 (14)0.038 (3)
H220.33380.89650.05570.046*
C230.5147 (7)0.9412 (7)0.00569 (13)0.039 (3)
H23A0.54900.95680.00470.059*
H23B0.49080.99690.01100.059*
H23C0.55510.91030.01390.059*
C240.2085 (7)0.6714 (7)0.02848 (13)0.031 (3)
C250.1374 (7)0.6911 (7)0.04038 (13)0.035 (3)
H250.12470.75260.04330.042*
C260.0857 (7)0.6213 (8)0.04794 (14)0.037 (3)
H260.03720.63520.05560.045*
C270.1075 (8)0.5295 (8)0.04391 (14)0.038 (3)
H270.07560.48190.04960.046*
C280.1740 (8)0.5073 (8)0.03192 (14)0.042 (3)
H280.18670.44580.02910.050*
C290.2212 (8)0.5784 (7)0.02427 (13)0.036 (3)
H290.26470.56380.01570.043*
C300.2513 (6)0.8678 (6)0.02980 (12)0.024 (2)
C310.2152 (7)0.9449 (6)0.02187 (13)0.029 (2)
H310.19810.94240.01010.035*
C320.2040 (8)1.0251 (7)0.03103 (14)0.038 (3)
H320.18051.07760.02540.045*
C330.2273 (8)1.0294 (7)0.04867 (16)0.046 (3)
H330.21941.08430.05490.055*
C340.2622 (8)0.9519 (8)0.05686 (15)0.041 (3)
H340.27870.95490.06870.050*
C350.2728 (7)0.8709 (7)0.04798 (13)0.032 (3)
H350.29400.81800.05370.039*
C360.1088 (8)0.6688 (7)0.01081 (14)0.043 (3)
H360.13440.62640.00300.051*
C370.0715 (7)0.7562 (7)0.00705 (13)0.036 (3)
H370.06710.78270.00410.043*
C380.0398 (7)0.8003 (8)0.02382 (14)0.041 (3)
H380.00410.85220.02310.049*
C390.1321 (7)0.8158 (8)0.03350 (14)0.038 (3)
H390.15930.87300.03590.046*
C400.1674 (8)0.7306 (8)0.03790 (13)0.043 (3)
H400.22270.71880.04380.052*
C410.0976 (8)0.6583 (8)0.03116 (13)0.041 (3)
H410.10080.59560.03610.049*
C420.0097 (9)0.7123 (8)0.03376 (15)0.049 (3)
H42A0.04350.68230.02830.058*
H42B0.00310.72440.04610.058*
Rh20.42814 (5)0.49305 (6)0.123562 (10)0.02484 (19)
Cr20.06623 (11)0.46824 (11)0.15045 (2)0.0277 (4)
P30.33396 (17)0.45689 (17)0.14681 (3)0.0230 (6)
P40.30543 (18)0.50008 (19)0.10521 (3)0.0271 (6)
O40.0519 (5)0.3640 (6)0.18448 (9)0.048 (2)
O50.0615 (5)0.2764 (5)0.13521 (9)0.0427 (19)
O60.1422 (5)0.4641 (6)0.15098 (10)0.049 (2)
C430.2170 (6)0.5060 (6)0.14572 (12)0.023 (2)
C440.0594 (7)0.4082 (8)0.17194 (15)0.039 (3)
C450.0635 (7)0.3524 (7)0.14077 (13)0.030 (3)
C460.0627 (8)0.4673 (8)0.15027 (14)0.039 (3)
C470.1637 (6)0.5064 (7)0.12944 (12)0.024 (2)
C480.0854 (7)0.5624 (7)0.12775 (13)0.033 (3)
H480.05380.56450.11710.040*
C490.0528 (7)0.6169 (7)0.14231 (15)0.035 (3)
H490.00050.65430.14120.042*
C500.1003 (7)0.6128 (7)0.15798 (15)0.037 (3)
H500.07810.64680.16750.045*
C510.1816 (7)0.5588 (7)0.16022 (14)0.030 (3)
H510.21190.55750.17100.036*
C520.1957 (6)0.4480 (7)0.11375 (13)0.029 (2)
H520.21270.38710.11850.035*
C530.2740 (7)0.6195 (6)0.10023 (12)0.025 (2)
C540.2120 (7)0.6455 (7)0.08720 (13)0.033 (3)
H540.18740.60140.07960.040*
C550.1874 (7)0.7379 (7)0.08569 (12)0.034 (3)
H550.14330.75490.07740.041*
C560.2265 (7)0.8060 (7)0.09628 (13)0.033 (3)
H560.21080.86820.09480.040*
C570.2897 (7)0.7797 (8)0.10918 (13)0.034 (3)
H570.31570.82430.11660.040*
C580.3137 (6)0.6883 (7)0.11102 (13)0.028 (2)
H580.35680.67130.11950.034*
C590.3280 (6)0.4360 (7)0.08522 (13)0.027 (2)
C600.3441 (6)0.4759 (7)0.06964 (12)0.027 (2)
H600.33880.54000.06850.032*
C610.3688 (7)0.4225 (9)0.05491 (14)0.044 (3)
H610.37840.45140.04410.053*
C620.3789 (8)0.3274 (8)0.05633 (15)0.043 (3)
H620.39690.29160.04670.052*
C630.3615 (7)0.2872 (8)0.07252 (15)0.044 (3)
H630.36830.22330.07380.053*
C640.3343 (7)0.3398 (8)0.08681 (13)0.035 (3)
H640.32010.31110.09740.042*
C650.1205 (6)0.4300 (8)0.10033 (12)0.033 (3)
H65A0.06600.40690.10610.050*
H65B0.14190.38490.09200.050*
H65C0.10580.48690.09430.050*
C660.3229 (6)0.3339 (7)0.14996 (12)0.023 (2)
C670.2667 (7)0.2948 (6)0.16357 (13)0.027 (2)
H670.23190.33370.17080.033*
C680.2635 (7)0.2004 (7)0.16607 (13)0.033 (3)
H680.22700.17580.17500.040*
C690.3148 (8)0.1407 (7)0.15523 (14)0.037 (3)
H690.31290.07690.15710.045*
C700.3683 (7)0.1767 (8)0.14175 (15)0.040 (3)
H700.40120.13710.13440.048*
C710.3727 (6)0.2717 (8)0.13931 (13)0.031 (3)
H710.40980.29520.13030.037*
C720.3833 (6)0.5012 (7)0.16723 (11)0.019 (2)
C730.3902 (7)0.5979 (7)0.16946 (13)0.030 (2)
H730.36200.63820.16150.036*
C740.4390 (8)0.6320 (7)0.18349 (13)0.036 (3)
H740.44170.69590.18520.043*
C750.4835 (7)0.5748 (8)0.19489 (13)0.038 (3)
H750.51700.60040.20420.045*
C760.4803 (7)0.4804 (7)0.19304 (12)0.035 (3)
H760.51140.44180.20090.041*
C770.4281 (7)0.4421 (7)0.17870 (12)0.028 (2)
H770.42450.37810.17720.033*
C780.5664 (6)0.4583 (7)0.13535 (13)0.028 (2)
H780.55070.41200.14330.033*
C790.5507 (6)0.5506 (7)0.13715 (12)0.027 (2)
H790.52080.58010.14640.032*
C800.5930 (7)0.5975 (7)0.12052 (13)0.028 (2)
H800.60610.66430.12120.034*
C810.5270 (7)0.5640 (7)0.10572 (14)0.036 (3)
H810.48680.60070.09910.044*
C820.5393 (7)0.4693 (7)0.10423 (13)0.031 (2)
H820.50790.42890.09680.037*
C830.6155 (7)0.4449 (7)0.11742 (12)0.030 (3)
H830.64720.38540.11560.036*
C840.6762 (6)0.5314 (6)0.11693 (13)0.026 (2)
H84A0.70500.54170.10560.031*
H84B0.72260.53260.12620.031*
F10.9524 (4)0.7206 (4)0.10757 (8)0.0453 (16)
F20.8952 (4)0.5737 (4)0.10725 (8)0.0449 (16)
F30.8214 (5)0.6883 (4)0.09244 (9)0.0568 (19)
F40.9599 (5)0.6339 (6)0.08279 (10)0.081 (3)
B10.9061 (8)0.6548 (9)0.09729 (17)0.034 (3)
F50.5025 (8)0.4115 (9)0.00851 (18)0.171 (5)
F60.3540 (8)0.4113 (8)0.01204 (11)0.126 (4)
B20.4178 (14)0.4178 (14)0.00000.076 (8)
F71.0039 (4)0.0890 (4)0.00967 (8)0.0509 (17)
F81.0036 (4)0.0688 (4)0.01143 (8)0.0503 (16)
B31.0074 (9)0.0074 (9)0.00000.050 (5)
C850.8702 (17)0.7547 (17)0.0273 (4)0.173 (5)*0.50
H85A0.93570.73790.02890.173 (5)*0.50
H85B0.83080.70790.03300.173 (5)*0.50
H85C0.85860.81560.03270.173 (5)*0.50
O70.8492 (17)0.7586 (17)0.0089 (4)0.173 (5)*0.50
H7A0.78330.76210.00850.173 (5)*0.50
C860.4127 (10)0.1636 (9)0.01799 (15)0.173 (5)*
H86A0.46120.21140.01780.173 (5)*
H86B0.42850.11390.00970.173 (5)*
H86C0.40780.13770.02990.173 (5)*
O80.3256 (10)0.2040 (9)0.01308 (15)0.173 (5)*
H8A0.33340.26960.01270.173 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rh10.0445 (5)0.0321 (5)0.0168 (4)0.0059 (4)0.0027 (4)0.0013 (4)
Cr10.0399 (10)0.0397 (10)0.0192 (10)0.0047 (8)0.0012 (8)0.0016 (8)
P10.0456 (16)0.0263 (14)0.0240 (16)0.0029 (13)0.0007 (13)0.0015 (12)
P20.0445 (17)0.0299 (15)0.0161 (16)0.0008 (13)0.0043 (13)0.0007 (12)
O10.044 (5)0.046 (5)0.041 (5)0.005 (4)0.009 (4)0.001 (4)
O20.051 (5)0.071 (6)0.038 (5)0.010 (4)0.005 (4)0.010 (4)
O30.051 (5)0.061 (5)0.033 (5)0.011 (4)0.002 (4)0.011 (4)
C10.055 (7)0.022 (6)0.027 (6)0.021 (5)0.011 (5)0.003 (5)
C20.036 (6)0.041 (7)0.021 (6)0.002 (5)0.007 (5)0.001 (5)
C30.040 (7)0.057 (8)0.016 (6)0.011 (6)0.012 (5)0.002 (5)
C40.037 (6)0.044 (7)0.025 (7)0.005 (5)0.000 (5)0.001 (5)
C50.052 (7)0.032 (6)0.021 (6)0.009 (5)0.000 (5)0.003 (5)
C60.046 (7)0.059 (8)0.023 (7)0.009 (6)0.000 (5)0.000 (6)
C70.072 (9)0.070 (9)0.012 (7)0.042 (8)0.004 (6)0.007 (6)
C80.066 (9)0.040 (7)0.034 (8)0.024 (6)0.006 (7)0.005 (6)
C90.060 (8)0.029 (6)0.023 (7)0.004 (6)0.001 (6)0.006 (5)
C100.032 (6)0.031 (6)0.022 (6)0.006 (4)0.007 (5)0.000 (5)
C110.052 (7)0.034 (6)0.024 (6)0.004 (6)0.006 (6)0.006 (5)
C120.041 (7)0.039 (7)0.034 (7)0.003 (5)0.018 (5)0.001 (6)
C130.075 (10)0.051 (8)0.021 (7)0.032 (7)0.020 (7)0.020 (6)
C140.049 (8)0.087 (11)0.014 (7)0.031 (7)0.007 (6)0.002 (7)
C150.054 (8)0.056 (8)0.026 (7)0.008 (7)0.003 (6)0.008 (6)
C160.039 (6)0.039 (6)0.028 (7)0.007 (6)0.009 (6)0.002 (5)
C170.027 (6)0.040 (7)0.018 (6)0.003 (5)0.002 (5)0.010 (5)
C180.038 (7)0.045 (7)0.033 (7)0.002 (5)0.005 (5)0.001 (6)
C190.029 (7)0.044 (7)0.082 (11)0.007 (6)0.007 (7)0.010 (7)
C200.028 (6)0.047 (8)0.058 (9)0.005 (6)0.009 (6)0.028 (7)
C210.031 (6)0.053 (8)0.048 (8)0.007 (5)0.005 (6)0.010 (7)
C220.058 (8)0.026 (6)0.030 (7)0.008 (5)0.009 (6)0.007 (5)
C230.041 (7)0.049 (7)0.028 (6)0.000 (5)0.007 (5)0.005 (5)
C240.051 (7)0.027 (6)0.017 (6)0.002 (5)0.002 (5)0.004 (5)
C250.043 (7)0.032 (6)0.030 (7)0.011 (5)0.011 (5)0.005 (5)
C260.027 (6)0.049 (7)0.035 (7)0.013 (5)0.007 (5)0.002 (6)
C270.045 (7)0.036 (7)0.033 (7)0.017 (5)0.016 (6)0.012 (6)
C280.060 (8)0.037 (7)0.027 (7)0.004 (6)0.017 (6)0.011 (6)
C290.049 (7)0.027 (6)0.030 (7)0.001 (5)0.001 (6)0.002 (5)
C300.030 (6)0.023 (5)0.018 (6)0.007 (4)0.004 (4)0.000 (4)
C310.039 (6)0.020 (6)0.028 (6)0.001 (5)0.006 (5)0.001 (5)
C320.063 (8)0.033 (7)0.017 (7)0.010 (5)0.004 (6)0.003 (5)
C330.046 (7)0.028 (6)0.064 (9)0.000 (5)0.018 (7)0.005 (6)
C340.047 (7)0.044 (7)0.033 (7)0.012 (6)0.001 (6)0.016 (6)
C350.036 (6)0.036 (6)0.024 (7)0.004 (5)0.002 (5)0.009 (5)
C360.078 (9)0.023 (6)0.027 (7)0.004 (5)0.003 (6)0.003 (5)
C370.042 (6)0.046 (7)0.019 (6)0.002 (5)0.006 (5)0.003 (5)
C380.033 (6)0.054 (8)0.035 (7)0.001 (5)0.007 (5)0.005 (6)
C390.037 (7)0.033 (7)0.045 (8)0.008 (5)0.014 (5)0.005 (6)
C400.045 (7)0.062 (8)0.023 (6)0.019 (6)0.001 (5)0.006 (6)
C410.051 (8)0.053 (8)0.019 (7)0.011 (6)0.010 (5)0.017 (6)
C420.062 (8)0.051 (7)0.032 (7)0.000 (7)0.016 (6)0.002 (6)
Rh20.0257 (4)0.0337 (5)0.0152 (4)0.0022 (4)0.0000 (4)0.0013 (4)
Cr20.0252 (9)0.0337 (10)0.0242 (10)0.0012 (7)0.0015 (7)0.0001 (7)
P30.0244 (14)0.0294 (15)0.0152 (15)0.0009 (11)0.0004 (11)0.0002 (11)
P40.0302 (14)0.0342 (15)0.0170 (15)0.0062 (12)0.0019 (11)0.0002 (13)
O40.061 (6)0.069 (6)0.014 (5)0.014 (4)0.003 (4)0.013 (4)
O50.049 (5)0.044 (5)0.035 (5)0.009 (4)0.005 (4)0.000 (4)
O60.026 (4)0.081 (6)0.041 (5)0.009 (4)0.000 (4)0.002 (4)
C430.025 (5)0.023 (5)0.020 (6)0.004 (4)0.002 (4)0.000 (5)
C440.032 (6)0.065 (8)0.020 (7)0.003 (6)0.004 (5)0.002 (6)
C450.032 (6)0.032 (6)0.028 (7)0.010 (5)0.001 (5)0.009 (5)
C460.037 (7)0.056 (8)0.023 (7)0.000 (6)0.001 (5)0.007 (5)
C470.020 (5)0.030 (6)0.022 (6)0.000 (4)0.002 (4)0.001 (5)
C480.037 (6)0.045 (7)0.017 (6)0.003 (5)0.011 (5)0.001 (5)
C490.029 (6)0.032 (6)0.044 (8)0.003 (5)0.005 (6)0.001 (5)
C500.028 (6)0.047 (7)0.037 (8)0.004 (5)0.000 (5)0.019 (6)
C510.029 (6)0.032 (6)0.029 (7)0.003 (5)0.002 (5)0.004 (5)
C520.028 (6)0.036 (6)0.023 (6)0.003 (4)0.007 (5)0.005 (5)
C530.030 (6)0.032 (6)0.014 (6)0.004 (5)0.003 (5)0.000 (4)
C540.040 (7)0.037 (6)0.022 (6)0.008 (5)0.002 (5)0.004 (5)
C550.043 (7)0.043 (7)0.017 (6)0.015 (5)0.007 (5)0.000 (5)
C560.037 (6)0.037 (6)0.025 (6)0.005 (5)0.006 (5)0.001 (5)
C570.037 (7)0.042 (7)0.022 (6)0.005 (5)0.003 (5)0.001 (5)
C580.019 (5)0.044 (7)0.022 (6)0.002 (5)0.002 (5)0.005 (5)
C590.020 (5)0.046 (7)0.016 (6)0.001 (5)0.007 (4)0.010 (5)
C600.036 (6)0.039 (6)0.005 (6)0.006 (5)0.003 (4)0.000 (5)
C610.044 (7)0.068 (9)0.020 (7)0.005 (6)0.002 (5)0.001 (6)
C620.059 (8)0.050 (8)0.021 (7)0.002 (6)0.000 (6)0.008 (6)
C630.040 (7)0.041 (7)0.051 (8)0.007 (5)0.002 (6)0.004 (7)
C640.038 (7)0.046 (7)0.021 (7)0.012 (5)0.004 (5)0.002 (5)
C650.022 (6)0.054 (7)0.024 (6)0.008 (5)0.007 (5)0.005 (6)
C660.024 (5)0.035 (6)0.010 (6)0.005 (4)0.003 (4)0.003 (5)
C670.030 (6)0.021 (5)0.031 (6)0.012 (4)0.012 (5)0.006 (4)
C680.037 (6)0.040 (7)0.024 (6)0.001 (5)0.004 (5)0.011 (5)
C690.054 (8)0.020 (6)0.037 (7)0.005 (5)0.027 (6)0.003 (5)
C700.026 (6)0.059 (9)0.036 (7)0.007 (5)0.002 (5)0.001 (6)
C710.020 (5)0.039 (7)0.034 (7)0.007 (5)0.005 (5)0.007 (5)
C720.017 (4)0.032 (5)0.008 (5)0.002 (4)0.001 (4)0.010 (4)
C730.044 (7)0.027 (6)0.019 (6)0.002 (5)0.010 (5)0.009 (5)
C740.060 (8)0.028 (6)0.020 (6)0.003 (5)0.000 (6)0.003 (5)
C750.033 (6)0.053 (7)0.026 (6)0.004 (6)0.003 (5)0.001 (6)
C760.041 (7)0.043 (7)0.019 (6)0.011 (5)0.005 (5)0.006 (5)
C770.032 (6)0.036 (6)0.015 (6)0.005 (5)0.003 (5)0.005 (5)
C780.022 (5)0.037 (5)0.024 (6)0.002 (4)0.001 (4)0.009 (4)
C790.029 (5)0.047 (5)0.004 (5)0.001 (4)0.001 (4)0.008 (4)
C800.029 (6)0.021 (5)0.036 (6)0.005 (4)0.011 (5)0.000 (4)
C810.024 (6)0.048 (7)0.037 (7)0.001 (5)0.000 (5)0.018 (6)
C820.037 (6)0.032 (6)0.025 (6)0.003 (4)0.006 (5)0.005 (5)
C830.025 (6)0.046 (7)0.019 (6)0.009 (5)0.006 (5)0.004 (5)
C840.021 (5)0.037 (6)0.020 (6)0.004 (4)0.002 (4)0.005 (5)
F10.050 (4)0.047 (4)0.039 (4)0.007 (3)0.005 (3)0.009 (3)
F20.039 (4)0.044 (4)0.052 (4)0.001 (3)0.005 (3)0.013 (3)
F30.055 (4)0.050 (4)0.065 (5)0.000 (3)0.016 (4)0.001 (4)
F40.076 (6)0.097 (6)0.069 (6)0.025 (5)0.041 (5)0.024 (5)
B10.026 (7)0.037 (8)0.039 (9)0.007 (5)0.010 (6)0.011 (7)
F50.112 (9)0.182 (12)0.218 (14)0.012 (9)0.060 (10)0.024 (10)
F60.152 (9)0.174 (10)0.052 (6)0.098 (8)0.053 (6)0.017 (6)
B20.060 (10)0.060 (10)0.11 (3)0.017 (13)0.002 (12)0.002 (12)
F70.062 (4)0.049 (4)0.041 (4)0.005 (3)0.015 (4)0.002 (3)
F80.058 (4)0.052 (4)0.041 (4)0.001 (3)0.010 (4)0.001 (3)
B30.053 (8)0.053 (8)0.043 (13)0.023 (10)0.012 (8)0.012 (8)
Geometric parameters (Å, º) top
Rh1—C362.210 (11)Cr2—C502.212 (11)
Rh1—C372.217 (10)Cr2—C492.235 (10)
Rh1—C392.218 (10)Cr2—C512.237 (10)
Rh1—C402.240 (10)Cr2—C432.266 (9)
Rh1—P22.273 (3)P3—C661.792 (10)
Rh1—P12.277 (3)P3—C721.823 (9)
Cr1—C41.807 (11)P3—C431.827 (9)
Cr1—C21.821 (11)P4—C591.807 (10)
Cr1—C31.852 (11)P4—C531.816 (10)
Cr1—C92.158 (11)P4—C521.865 (10)
Cr1—C72.195 (10)O4—C441.152 (12)
Cr1—C12.204 (11)O5—C451.172 (11)
Cr1—C62.232 (11)O6—C461.146 (12)
Cr1—C52.241 (11)C43—C511.432 (13)
Cr1—C82.252 (11)C43—C471.458 (12)
P1—C241.810 (10)C47—C481.390 (13)
P1—C301.812 (9)C47—C521.531 (13)
P1—C11.846 (11)C48—C491.436 (14)
P2—C171.808 (10)C48—H480.9300
P2—C111.810 (11)C49—C501.375 (14)
P2—C101.851 (10)C49—H490.9300
O1—C21.168 (11)C50—C511.415 (13)
O2—C31.133 (11)C50—H500.9300
O3—C41.143 (11)C51—H510.9300
C1—C51.411 (15)C52—C651.509 (12)
C1—C91.455 (13)C52—H520.9800
C5—C61.406 (14)C53—C541.385 (13)
C5—C101.514 (13)C53—C581.407 (13)
C6—C71.418 (15)C54—C551.380 (14)
C6—H60.9300C54—H540.9300
C7—C81.422 (17)C55—C561.388 (14)
C7—H70.9300C55—H550.9300
C8—C91.364 (15)C56—C571.390 (13)
C8—H80.9300C56—H560.9300
C9—H90.9300C57—C581.367 (13)
C10—C231.559 (13)C57—H570.9300
C10—H100.9800C58—H580.9300
C11—C161.362 (14)C59—C601.336 (13)
C11—C121.392 (14)C59—C641.393 (14)
C12—C131.412 (14)C60—C611.404 (14)
C12—H120.9300C60—H600.9300
C13—C141.375 (17)C61—C621.379 (15)
C13—H130.9300C61—H610.9300
C14—C151.368 (16)C62—C631.384 (15)
C14—H140.9300C62—H620.9300
C15—C161.402 (14)C63—C641.381 (14)
C15—H150.9300C63—H630.9300
C16—H160.9300C64—H640.9300
C17—C181.369 (14)C65—H65A0.9600
C17—C221.400 (13)C65—H65B0.9600
C18—C191.408 (15)C65—H65C0.9600
C18—H180.9300C66—C711.404 (13)
C19—C201.371 (16)C66—C671.430 (13)
C19—H190.9300C67—C681.373 (13)
C20—C211.350 (15)C67—H670.9300
C20—H200.9300C68—C691.401 (14)
C21—C221.355 (14)C68—H680.9300
C21—H210.9300C69—C701.383 (15)
C22—H220.9300C69—H690.9300
C23—H23A0.9600C70—C711.381 (14)
C23—H23B0.9600C70—H700.9300
C23—H23C0.9600C71—H710.9300
C24—C291.389 (14)C72—C771.378 (12)
C24—C251.395 (14)C72—C731.406 (13)
C25—C261.376 (13)C73—C741.368 (13)
C25—H250.9300C73—H730.9300
C26—C271.392 (15)C74—C751.356 (13)
C26—H260.9300C74—H740.9300
C27—C281.360 (15)C75—C761.366 (14)
C27—H270.9300C75—H750.9300
C28—C291.359 (14)C76—C771.434 (12)
C28—H280.9300C76—H760.9300
C29—H290.9300C77—H770.9300
C30—C311.365 (13)C78—C791.354 (13)
C30—C351.417 (13)C78—C831.548 (13)
C31—C321.359 (13)C78—H780.9300
C31—H310.9300C79—C801.557 (12)
C32—C331.384 (15)C79—H790.9300
C32—H320.9300C80—C811.549 (13)
C33—C341.372 (15)C80—C841.554 (13)
C33—H330.9300C80—H800.9800
C34—C351.355 (13)C81—C821.379 (13)
C34—H340.9300C81—H810.9300
C35—H350.9300C82—C831.527 (13)
C36—C371.396 (14)C82—H820.9300
C36—C411.563 (14)C83—C841.521 (13)
C36—H360.9300C83—H830.9800
C37—C381.496 (14)C84—H84A0.9700
C37—H370.9300C84—H84B0.9700
C38—C391.535 (14)F1—B11.396 (14)
C38—C421.537 (14)F2—B11.401 (13)
C38—H380.9800F3—B11.363 (13)
C39—C401.369 (15)F4—B11.381 (14)
C39—H390.9300F5—B21.383 (17)
C40—C411.533 (14)F6—B21.300 (16)
C40—H400.9300B2—F6i1.300 (16)
C41—C421.498 (16)B2—F5i1.383 (17)
C41—H410.9800F7—B31.387 (12)
C42—H42A0.9700F8—B31.400 (12)
C42—H42B0.9700B3—F7ii1.387 (12)
Rh2—C822.200 (10)B3—F8ii1.401 (12)
Rh2—C792.206 (9)C85—O71.4297
Rh2—C812.215 (10)C85—H85A0.9802
Rh2—C782.238 (9)C85—H85B0.9799
Rh2—P42.253 (3)C85—H85C0.9808
Rh2—P32.288 (3)O7—H7A0.9500
Cr2—C451.824 (10)C86—O81.4301
Cr2—C441.851 (12)C86—H86A0.9799
Cr2—C461.855 (11)C86—H86B0.9806
Cr2—C472.196 (9)C86—H86C0.9813
Cr2—C482.212 (10)O8—H8A0.9504
C36—Rh1—C3736.8 (4)C45—Cr2—C4688.2 (5)
C36—Rh1—C3976.8 (4)C44—Cr2—C4687.1 (5)
C37—Rh1—C3964.2 (4)C45—Cr2—C4787.0 (4)
C36—Rh1—C4065.2 (4)C44—Cr2—C47142.5 (4)
C37—Rh1—C4076.1 (4)C46—Cr2—C47129.4 (4)
C39—Rh1—C4035.8 (4)C45—Cr2—C48104.3 (4)
C36—Rh1—P2160.2 (3)C44—Cr2—C48169.0 (4)
C37—Rh1—P2157.3 (3)C46—Cr2—C4897.1 (4)
C39—Rh1—P299.7 (3)C47—Cr2—C4836.8 (3)
C40—Rh1—P2100.5 (3)C45—Cr2—C50165.7 (4)
C36—Rh1—P199.4 (3)C44—Cr2—C50102.8 (5)
C37—Rh1—P198.1 (3)C46—Cr2—C50103.3 (4)
C39—Rh1—P1155.5 (3)C47—Cr2—C5079.1 (4)
C40—Rh1—P1161.2 (3)C48—Cr2—C5066.3 (4)
P2—Rh1—P191.60 (10)C45—Cr2—C49139.6 (4)
C4—Cr1—C290.4 (5)C44—Cr2—C49133.4 (5)
C4—Cr1—C386.4 (5)C46—Cr2—C4985.3 (4)
C2—Cr1—C387.5 (5)C47—Cr2—C4967.3 (4)
C4—Cr1—C986.5 (4)C48—Cr2—C4937.7 (4)
C2—Cr1—C9134.0 (4)C50—Cr2—C4936.0 (4)
C3—Cr1—C9137.9 (5)C45—Cr2—C51133.0 (4)
C4—Cr1—C7129.5 (5)C44—Cr2—C5191.0 (4)
C2—Cr1—C7139.4 (5)C46—Cr2—C51138.5 (4)
C3—Cr1—C787.8 (5)C47—Cr2—C5167.8 (4)
C9—Cr1—C765.7 (5)C48—Cr2—C5179.1 (4)
C4—Cr1—C1105.0 (5)C50—Cr2—C5137.1 (3)
C2—Cr1—C199.1 (4)C49—Cr2—C5166.4 (4)
C3—Cr1—C1166.7 (4)C45—Cr2—C43100.1 (4)
C9—Cr1—C139.0 (4)C44—Cr2—C43107.6 (4)
C7—Cr1—C179.6 (4)C46—Cr2—C43163.4 (4)
C4—Cr1—C6163.7 (5)C47—Cr2—C4338.1 (3)
C2—Cr1—C6104.5 (4)C48—Cr2—C4367.0 (3)
C3—Cr1—C6100.5 (4)C50—Cr2—C4366.6 (3)
C9—Cr1—C678.5 (4)C49—Cr2—C4379.0 (4)
C7—Cr1—C637.4 (4)C51—Cr2—C4337.1 (3)
C1—Cr1—C666.7 (4)C66—P3—C72105.4 (4)
C4—Cr1—C5140.5 (4)C66—P3—C43107.8 (4)
C2—Cr1—C587.6 (4)C72—P3—C43105.2 (4)
C3—Cr1—C5132.8 (4)C66—P3—Rh2112.3 (3)
C9—Cr1—C567.5 (4)C72—P3—Rh2110.4 (3)
C7—Cr1—C566.9 (4)C43—P3—Rh2115.0 (3)
C1—Cr1—C537.0 (4)C59—P4—C53110.6 (5)
C6—Cr1—C536.6 (4)C59—P4—C52103.9 (4)
C4—Cr1—C896.7 (5)C53—P4—C52104.0 (5)
C2—Cr1—C8166.6 (4)C59—P4—Rh2111.0 (3)
C3—Cr1—C8104.2 (5)C53—P4—Rh2111.5 (3)
C9—Cr1—C836.0 (4)C52—P4—Rh2115.5 (3)
C7—Cr1—C837.3 (4)C51—C43—C47117.7 (8)
C1—Cr1—C868.2 (4)C51—C43—P3119.8 (7)
C6—Cr1—C867.4 (4)C47—C43—P3121.7 (7)
C5—Cr1—C879.7 (4)C51—C43—Cr270.4 (5)
C24—P1—C30106.0 (5)C47—C43—Cr268.4 (5)
C24—P1—C1107.3 (5)P3—C43—Cr2141.4 (5)
C30—P1—C1105.8 (4)O4—C44—Cr2173.7 (10)
C24—P1—Rh1110.6 (3)O5—C45—Cr2177.3 (9)
C30—P1—Rh1115.0 (3)O6—C46—Cr2176.3 (9)
C1—P1—Rh1111.6 (3)C48—C47—C43120.5 (9)
C17—P2—C11104.6 (5)C48—C47—C52119.3 (8)
C17—P2—C10106.4 (4)C43—C47—C52120.1 (8)
C11—P2—C10106.8 (5)C48—C47—Cr272.2 (6)
C17—P2—Rh1109.5 (3)C43—C47—Cr273.6 (5)
C11—P2—Rh1115.0 (4)C52—C47—Cr2128.5 (7)
C10—P2—Rh1113.9 (3)C47—C48—C49120.6 (9)
C5—C1—C9117.2 (10)C47—C48—Cr271.0 (6)
C5—C1—P1121.1 (7)C49—C48—Cr272.0 (6)
C9—C1—P1120.7 (9)C47—C48—H48119.7
C5—C1—Cr172.9 (6)C49—C48—H48119.7
C9—C1—Cr168.8 (6)Cr2—C48—H48129.8
P1—C1—Cr1138.8 (5)C50—C49—C48118.9 (10)
O1—C2—Cr1178.5 (10)C50—C49—Cr271.1 (6)
O2—C3—Cr1179.0 (9)C48—C49—Cr270.3 (6)
O3—C4—Cr1178.8 (9)C50—C49—H49120.6
C6—C5—C1119.9 (10)C48—C49—H49120.6
C6—C5—C10119.7 (10)Cr2—C49—H49130.6
C1—C5—C10120.4 (9)C49—C50—C51122.6 (10)
C6—C5—Cr171.3 (6)C49—C50—Cr272.9 (6)
C1—C5—Cr170.1 (6)C51—C50—Cr272.4 (6)
C10—C5—Cr1132.4 (7)C49—C50—H50118.7
C5—C6—C7119.9 (11)C51—C50—H50118.7
C5—C6—Cr172.0 (6)Cr2—C50—H50128.4
C7—C6—Cr169.9 (6)C50—C51—C43119.5 (9)
C5—C6—H6120.0C50—C51—Cr270.5 (6)
C7—C6—H6120.0C43—C51—Cr272.6 (6)
Cr1—C6—H6130.6C50—C51—H51120.2
C6—C7—C8122.2 (11)C43—C51—H51120.2
C6—C7—Cr172.7 (6)Cr2—C51—H51129.0
C8—C7—Cr173.5 (6)C65—C52—C47113.9 (8)
C6—C7—H7118.9C65—C52—P4116.1 (7)
C8—C7—H7118.9C47—C52—P4107.8 (6)
Cr1—C7—H7126.9C65—C52—H52106.1
C9—C8—C7115.9 (11)C47—C52—H52106.1
C9—C8—Cr168.3 (6)P4—C52—H52106.1
C7—C8—Cr169.2 (6)C54—C53—C58119.2 (9)
C9—C8—H8122.0C54—C53—P4124.4 (8)
C7—C8—H8122.0C58—C53—P4116.3 (7)
Cr1—C8—H8133.1C55—C54—C53119.1 (10)
C8—C9—C1124.7 (11)C55—C54—H54120.5
C8—C9—Cr175.8 (7)C53—C54—H54120.5
C1—C9—Cr172.2 (6)C54—C55—C56121.8 (10)
C8—C9—H9117.7C54—C55—H55119.1
C1—C9—H9117.7C56—C55—H55119.1
Cr1—C9—H9126.4C55—C56—C57118.9 (10)
C5—C10—C23114.1 (8)C55—C56—H56120.5
C5—C10—P2109.5 (7)C57—C56—H56120.5
C23—C10—P2114.4 (7)C58—C57—C56119.9 (10)
C5—C10—H10106.0C58—C57—H57120.1
C23—C10—H10106.0C56—C57—H57120.1
P2—C10—H10106.0C57—C58—C53121.1 (9)
C16—C11—C12120.0 (10)C57—C58—H58119.5
C16—C11—P2122.0 (8)C53—C58—H58119.5
C12—C11—P2117.8 (9)C60—C59—C64119.5 (9)
C11—C12—C13119.4 (11)C60—C59—P4124.0 (8)
C11—C12—H12120.3C64—C59—P4116.5 (8)
C13—C12—H12120.3C59—C60—C61121.1 (10)
C14—C13—C12119.3 (12)C59—C60—H60119.4
C14—C13—H13120.3C61—C60—H60119.4
C12—C13—H13120.3C62—C61—C60120.5 (11)
C15—C14—C13121.0 (11)C62—C61—H61119.8
C15—C14—H14119.5C60—C61—H61119.8
C13—C14—H14119.5C61—C62—C63117.7 (11)
C14—C15—C16119.5 (12)C61—C62—H62121.1
C14—C15—H15120.3C63—C62—H62121.1
C16—C15—H15120.3C64—C63—C62121.5 (11)
C11—C16—C15120.7 (11)C64—C63—H63119.3
C11—C16—H16119.7C62—C63—H63119.3
C15—C16—H16119.7C63—C64—C59119.7 (10)
C18—C17—C22117.4 (9)C63—C64—H64120.2
C18—C17—P2121.4 (8)C59—C64—H64120.2
C22—C17—P2120.7 (8)C52—C65—H65A109.5
C17—C18—C19119.6 (11)C52—C65—H65B109.5
C17—C18—H18120.2H65A—C65—H65B109.5
C19—C18—H18120.2C52—C65—H65C109.5
C20—C19—C18121.7 (12)H65A—C65—H65C109.5
C20—C19—H19119.1H65B—C65—H65C109.5
C18—C19—H19119.1C71—C66—C67117.1 (9)
C21—C20—C19117.6 (11)C71—C66—P3120.5 (7)
C21—C20—H20121.2C67—C66—P3122.4 (7)
C19—C20—H20121.2C68—C67—C66120.6 (9)
C20—C21—C22122.2 (12)C68—C67—H67119.7
C20—C21—H21118.9C66—C67—H67119.7
C22—C21—H21118.9C67—C68—C69120.5 (10)
C21—C22—C17121.5 (11)C67—C68—H68119.8
C21—C22—H22119.3C69—C68—H68119.8
C17—C22—H22119.3C70—C69—C68120.0 (10)
C10—C23—H23A109.5C70—C69—H69120.0
C10—C23—H23B109.5C68—C69—H69120.0
H23A—C23—H23B109.5C71—C70—C69119.7 (10)
C10—C23—H23C109.5C71—C70—H70120.1
H23A—C23—H23C109.5C69—C70—H70120.1
H23B—C23—H23C109.5C70—C71—C66122.0 (10)
C29—C24—C25116.2 (9)C70—C71—H71119.0
C29—C24—P1121.8 (8)C66—C71—H71119.0
C25—C24—P1121.5 (8)C77—C72—C73120.1 (9)
C26—C25—C24121.3 (10)C77—C72—P3120.4 (7)
C26—C25—H25119.4C73—C72—P3118.5 (7)
C24—C25—H25119.4C74—C73—C72119.0 (9)
C25—C26—C27118.7 (11)C74—C73—H73120.5
C25—C26—H26120.7C72—C73—H73120.5
C27—C26—H26120.7C75—C74—C73121.6 (10)
C28—C27—C26121.9 (10)C75—C74—H74119.2
C28—C27—H27119.0C73—C74—H74119.2
C26—C27—H27119.0C74—C75—C76121.4 (10)
C29—C28—C27117.5 (11)C74—C75—H75119.3
C29—C28—H28121.2C76—C75—H75119.3
C27—C28—H28121.2C75—C76—C77118.5 (10)
C28—C29—C24124.1 (11)C75—C76—H76120.7
C28—C29—H29117.9C77—C76—H76120.7
C24—C29—H29117.9C72—C77—C76119.3 (9)
C31—C30—C35119.3 (9)C72—C77—H77120.4
C31—C30—P1119.7 (7)C76—C77—H77120.4
C35—C30—P1121.1 (7)C79—C78—C83106.7 (8)
C32—C31—C30120.6 (10)C79—C78—Rh271.0 (6)
C32—C31—H31119.7C83—C78—Rh294.6 (6)
C30—C31—H31119.7C79—C78—H78126.7
C31—C32—C33120.4 (10)C83—C78—H78126.7
C31—C32—H32119.8Rh2—C78—H78101.9
C33—C32—H32119.8C78—C79—C80106.2 (8)
C34—C33—C32119.5 (10)C78—C79—Rh273.6 (6)
C34—C33—H33120.2C80—C79—Rh295.4 (5)
C32—C33—H33120.2C78—C79—H79126.9
C35—C34—C33120.9 (11)C80—C79—H79126.9
C35—C34—H34119.5Rh2—C79—H7999.0
C33—C34—H34119.5C81—C80—C8498.9 (8)
C34—C35—C30119.2 (10)C81—C80—C79102.5 (7)
C34—C35—H35120.4C84—C80—C79100.3 (8)
C30—C35—H35120.4C81—C80—H80117.4
C37—C36—C41104.5 (9)C84—C80—H80117.4
C37—C36—Rh171.9 (6)C79—C80—H80117.4
C41—C36—Rh196.7 (7)C82—C81—C80106.8 (8)
C37—C36—H36127.7C82—C81—Rh271.2 (6)
C41—C36—H36127.7C80—C81—Rh295.3 (6)
Rh1—C36—H3699.1C82—C81—H81126.6
C36—C37—C38108.9 (9)C80—C81—H81126.6
C36—C37—Rh171.4 (6)Rh2—C81—H81101.1
C38—C37—Rh197.3 (6)C81—C82—C83105.3 (9)
C36—C37—H37125.6C81—C82—Rh272.4 (6)
C38—C37—H37125.6C83—C82—Rh296.8 (6)
Rh1—C37—H3799.5C81—C82—H82127.3
C37—C38—C39102.0 (8)C83—C82—H82127.3
C37—C38—C4299.0 (9)Rh2—C82—H8298.7
C39—C38—C4297.4 (9)C84—C83—C82102.0 (8)
C37—C38—H38118.2C84—C83—C78100.5 (8)
C39—C38—H38118.2C82—C83—C78102.9 (7)
C42—C38—H38118.2C84—C83—H83116.3
C40—C39—C38107.9 (9)C82—C83—H83116.3
C40—C39—Rh173.0 (6)C78—C83—H83116.3
C38—C39—Rh196.1 (7)C83—C84—C8093.1 (7)
C40—C39—H39126.1C83—C84—H84A113.1
C38—C39—H39126.1C80—C84—H84A113.1
Rh1—C39—H3999.1C83—C84—H84B113.1
C39—C40—C41106.5 (10)C80—C84—H84B113.1
C39—C40—Rh171.2 (6)H84A—C84—H84B110.5
C41—C40—Rh196.5 (6)F3—B1—F4111.2 (10)
C39—C40—H40126.8F3—B1—F1109.8 (10)
C41—C40—H40126.8F4—B1—F1109.1 (9)
Rh1—C40—H40100.1F3—B1—F2109.9 (9)
C42—C41—C4099.1 (10)F4—B1—F2108.2 (10)
C42—C41—C3699.6 (9)F1—B1—F2108.4 (10)
C40—C41—C36101.4 (8)F6—B2—F6i113 (2)
C42—C41—H41117.8F6—B2—F5106.7 (7)
C40—C41—H41117.8F6i—B2—F5110.3 (7)
C36—C41—H41117.8F6—B2—F5i110.3 (7)
C41—C42—C3897.1 (9)F6i—B2—F5i106.7 (7)
C41—C42—H42A112.3F5—B2—F5i110 (2)
C38—C42—H42A112.3F7ii—B3—F7110.0 (14)
C41—C42—H42B112.3F7ii—B3—F8109.5 (4)
C38—C42—H42B112.3F7—B3—F8109.4 (3)
H42A—C42—H42B109.9F7ii—B3—F8ii109.4 (3)
C82—Rh2—C7977.9 (4)F7—B3—F8ii109.5 (4)
C82—Rh2—C8136.4 (4)F8—B3—F8ii109.0 (14)
C79—Rh2—C8166.4 (4)O7—C85—H85A109.3
C82—Rh2—C7865.6 (4)O7—C85—H85B109.5
C79—Rh2—C7835.5 (3)H85A—C85—H85B109.5
C81—Rh2—C7877.2 (4)O7—C85—H85C109.6
C82—Rh2—P499.4 (3)H85A—C85—H85C109.5
C79—Rh2—P4154.2 (3)H85B—C85—H85C109.4
C81—Rh2—P495.9 (3)C85—O7—H7A104.1
C78—Rh2—P4162.7 (3)O8—C86—H86A109.5
C82—Rh2—P3155.8 (3)O8—C86—H86B109.4
C79—Rh2—P3101.4 (2)H86A—C86—H86B109.7
C81—Rh2—P3163.5 (3)O8—C86—H86C109.4
C78—Rh2—P399.5 (3)H86A—C86—H86C109.4
P4—Rh2—P391.42 (9)H86B—C86—H86C109.5
C45—Cr2—C4485.9 (5)C86—O8—H8A108.0
Symmetry codes: (i) y, x, z; (ii) y+1, x1, z.
(R,R)-tricarbonyl-1κ3C-{µ-1(η6):2κ2P,P'-1-(diphenylphosphino)-2-[1- (diphenylphosphino)ethyl]benzene}[2(η4)-(Z,Z)-cycloocta-1,5- diene]chromium(0)rhodium(I) tetrafluoroborate methanol 1.5-solvate (III) top
Crystal data top
[CrRh(C8H12)(C32H28P2)(CO)3]·BF4·1.5CH4OF(000) = 978
Mr = 956.47Dx = 1.475 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 5000 reflections
a = 11.262 (2) Åθ = 4–20°
b = 14.116 (3) ŵ = 0.77 mm1
c = 14.226 (3) ÅT = 200 K
β = 107.81 (3)°Prism, red
V = 2153.2 (7) Å30.50 × 0.30 × 0.30 mm
Z = 2
Data collection top
Stoe IPDS image-plate
diffractometer
6454 independent reflections
Radiation source: fine-focus sealed tube5511 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
φ scansθmax = 24.4°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements)
(ABSCOR; Stoe & Cie, 1995)
h = 1212
Tmin = 0.700, Tmax = 0.802k = 1615
11684 measured reflectionsl = 1616
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034H-atom parameters constrained
wR(F2) = 0.074 w = 1/[σ2(Fo2) + (0.0388P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.95(Δ/σ)max = 0.009
6454 reflectionsΔρmax = 0.63 e Å3
532 parametersΔρmin = 0.34 e Å3
3 restraintsAbsolute structure: Flack (1983), 2773 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (2)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Rh10.48626 (3)0.63969 (2)0.77159 (2)0.02141 (10)
Cr10.34290 (8)0.25708 (6)0.71544 (6)0.0234 (2)
P10.33189 (12)0.52834 (10)0.74748 (10)0.0202 (3)
P20.63296 (12)0.52357 (10)0.81948 (10)0.0222 (3)
O10.3343 (5)0.0440 (3)0.6990 (4)0.0573 (14)
O20.0743 (3)0.2426 (3)0.7071 (3)0.0462 (9)
O30.4147 (4)0.2278 (3)0.9335 (3)0.0504 (11)
C10.3702 (4)0.4137 (3)0.7007 (3)0.0201 (10)
C20.2925 (4)0.3750 (3)0.6104 (3)0.0258 (11)
H2A0.20500.39500.58650.031*
C30.3309 (5)0.2999 (3)0.5630 (3)0.0294 (12)
H3A0.27130.26870.50650.035*
C40.4482 (5)0.2599 (4)0.6068 (3)0.0305 (11)
H4A0.46940.19990.58100.037*
C50.5255 (5)0.2944 (3)0.6964 (4)0.0267 (11)
H5A0.59880.25700.73190.032*
C60.4883 (4)0.3692 (3)0.7469 (3)0.0224 (11)
C70.5741 (4)0.4053 (3)0.8439 (3)0.0209 (11)
H7A0.52260.41600.88730.025*
C80.6765 (5)0.3348 (4)0.8969 (4)0.0321 (12)
H8A0.63900.27600.90650.048*
H8B0.72370.36030.95980.048*
H8C0.73090.32400.85750.048*
C90.3397 (5)0.1269 (5)0.7041 (3)0.0391 (14)
C100.1783 (5)0.2485 (4)0.7096 (4)0.0333 (12)
C110.3860 (5)0.2394 (3)0.8494 (4)0.0310 (12)
C120.2957 (4)0.5065 (3)0.8624 (3)0.0244 (11)
C130.3506 (5)0.5640 (3)0.9442 (3)0.0273 (11)
H13A0.40920.60930.94080.033*
C140.3186 (5)0.5541 (4)1.0299 (4)0.0373 (13)
H14A0.35600.59241.08410.045*
C150.2321 (5)0.4882 (4)1.0354 (4)0.0401 (14)
H15A0.21010.48231.09300.048*
C160.1777 (5)0.4307 (4)0.9563 (4)0.0394 (13)
H16A0.11930.38570.96080.047*
C170.2092 (5)0.4389 (4)0.8694 (4)0.0320 (12)
H17A0.17250.39930.81620.038*
C180.1834 (4)0.5623 (3)0.6595 (3)0.0214 (10)
C190.0786 (4)0.5843 (3)0.6864 (4)0.0306 (12)
H19A0.07920.57490.75120.037*
C200.0277 (4)0.6203 (4)0.6174 (4)0.0406 (15)
H20A0.09710.63600.63660.049*
C210.0302 (4)0.6326 (6)0.5222 (4)0.0463 (13)
H21A0.10280.65460.47620.056*
C220.0728 (5)0.6133 (3)0.4921 (4)0.0364 (14)
H22A0.07110.62410.42720.044*
C230.1791 (5)0.5774 (3)0.5607 (4)0.0312 (12)
H23A0.24860.56320.54110.037*
C240.6969 (4)0.4961 (3)0.7200 (4)0.0257 (11)
C250.8037 (5)0.4397 (4)0.7324 (4)0.0375 (13)
H25A0.85310.42210.79520.045*
C260.8340 (6)0.4108 (4)0.6489 (5)0.0519 (17)
H26A0.90350.37260.65600.062*
C270.7622 (6)0.4382 (5)0.5558 (5)0.0539 (17)
H27A0.78330.41780.50080.065*
C280.6621 (5)0.4942 (4)0.5440 (4)0.0405 (14)
H28A0.61580.51360.48100.049*
C290.6273 (5)0.5233 (4)0.6253 (4)0.0298 (11)
H29A0.55710.56110.61610.036*
C300.7602 (4)0.5489 (3)0.9305 (4)0.0294 (12)
C310.8741 (5)0.5863 (4)0.9282 (5)0.0412 (14)
H31A0.88980.59410.86820.049*
C320.9640 (5)0.6120 (4)1.0155 (5)0.0561 (19)
H32A1.03960.63721.01370.067*
C330.9417 (6)0.6006 (5)1.1039 (5)0.0602 (19)
H33A1.00310.61631.16230.072*
C340.8301 (6)0.5662 (4)1.1071 (4)0.0488 (16)
H34A0.81530.55941.16760.059*
C350.7393 (5)0.5416 (4)1.0219 (4)0.0372 (13)
H35A0.66270.51971.02510.045*
C360.3429 (5)0.7555 (5)0.7539 (4)0.0319 (13)
H36A0.25830.73230.74550.038*
C370.3780 (5)0.7511 (4)0.6693 (4)0.0337 (12)
H37A0.31300.72520.61240.040*
C380.4643 (6)0.8215 (4)0.6405 (4)0.0436 (15)
H38A0.45980.88200.67170.052*
H38B0.43460.83110.56960.052*
C390.6025 (6)0.7889 (4)0.6703 (4)0.0474 (16)
H39A0.61370.74640.62010.057*
H39B0.65540.84370.67300.057*
C400.6429 (5)0.7393 (4)0.7688 (4)0.0314 (13)
H40A0.72460.70860.78390.038*
C410.6073 (5)0.7600 (4)0.8505 (4)0.0295 (12)
H41A0.66890.74080.91260.035*
C420.5309 (5)0.8449 (4)0.8616 (4)0.0352 (13)
H42A0.54060.89460.81730.042*
H42B0.56290.86880.92850.042*
C430.3912 (5)0.8222 (4)0.8390 (4)0.0409 (14)
H43A0.37760.79450.89730.049*
H43B0.34410.88080.82460.049*
B10.2944 (6)0.5734 (5)0.3265 (6)0.0491 (18)
F10.3742 (5)0.5434 (5)0.2812 (4)0.125 (2)
F20.1993 (4)0.5114 (3)0.3198 (4)0.1059 (16)
F30.2351 (9)0.6544 (9)0.3038 (10)0.100 (4)*0.491 (14)
F40.3723 (9)0.5784 (8)0.4216 (6)0.068 (3)*0.491 (14)
F3'0.2441 (6)0.6425 (8)0.2476 (7)0.067 (3)*0.509 (14)
F4'0.3289 (8)0.6268 (10)0.4078 (6)0.083 (3)*0.509 (14)
O1000.0839 (4)0.3606 (3)0.3735 (4)0.0674 (13)
H1000.12030.41520.35460.088*
C1000.0335 (7)0.3835 (6)0.3807 (8)0.094 (3)
H1010.08210.41330.32090.141*
H1020.02390.42600.43530.141*
H1030.07370.32660.39140.141*
O2000.0229 (9)0.2499 (5)0.1956 (6)0.058 (2)0.50
H2000.06320.27540.25910.075*0.50
C2000.0024 (15)0.3204 (9)0.1265 (9)0.068 (4)0.50
H2010.08240.34220.12050.102*0.50
H2020.04030.37340.14690.102*0.50
H2030.04960.29620.06260.102*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rh10.02224 (17)0.01532 (16)0.02386 (18)0.0007 (2)0.00291 (13)0.0010 (2)
Cr10.0274 (4)0.0192 (4)0.0215 (4)0.0000 (4)0.0045 (3)0.0011 (4)
P10.0190 (7)0.0165 (7)0.0220 (7)0.0016 (6)0.0018 (6)0.0001 (7)
P20.0190 (6)0.0193 (7)0.0253 (7)0.0004 (6)0.0023 (6)0.0014 (6)
O10.087 (4)0.008 (2)0.088 (4)0.001 (2)0.043 (3)0.006 (2)
O20.034 (2)0.045 (2)0.057 (2)0.0031 (19)0.0103 (18)0.001 (2)
O30.060 (3)0.063 (3)0.025 (2)0.013 (2)0.0076 (19)0.0066 (19)
C10.024 (2)0.014 (2)0.020 (2)0.0022 (19)0.003 (2)0.0015 (19)
C20.024 (2)0.023 (3)0.024 (3)0.000 (2)0.001 (2)0.003 (2)
C30.044 (3)0.022 (3)0.021 (3)0.001 (2)0.007 (2)0.003 (2)
C40.044 (3)0.021 (2)0.030 (3)0.000 (2)0.017 (2)0.007 (2)
C50.032 (3)0.021 (2)0.028 (3)0.003 (2)0.010 (2)0.002 (2)
C60.025 (3)0.018 (2)0.022 (3)0.004 (2)0.004 (2)0.001 (2)
C70.022 (3)0.020 (3)0.018 (3)0.002 (2)0.002 (2)0.006 (2)
C80.029 (3)0.025 (3)0.034 (3)0.011 (2)0.002 (2)0.007 (2)
C90.040 (3)0.050 (4)0.032 (3)0.000 (3)0.018 (2)0.000 (3)
C100.041 (3)0.024 (3)0.032 (3)0.001 (3)0.007 (2)0.001 (2)
C110.032 (3)0.018 (3)0.041 (3)0.011 (2)0.007 (2)0.000 (2)
C120.025 (2)0.021 (3)0.026 (3)0.004 (2)0.005 (2)0.004 (2)
C130.034 (3)0.022 (3)0.025 (3)0.003 (2)0.008 (2)0.003 (2)
C140.055 (4)0.030 (3)0.025 (3)0.009 (3)0.009 (3)0.003 (2)
C150.049 (3)0.042 (3)0.036 (3)0.015 (3)0.023 (3)0.010 (3)
C160.041 (3)0.044 (3)0.038 (3)0.002 (3)0.020 (3)0.004 (3)
C170.027 (3)0.037 (3)0.031 (3)0.006 (2)0.007 (2)0.000 (2)
C180.018 (2)0.015 (2)0.028 (3)0.0047 (19)0.001 (2)0.002 (2)
C190.029 (3)0.027 (3)0.033 (3)0.001 (2)0.006 (2)0.001 (2)
C200.026 (2)0.037 (4)0.052 (3)0.011 (3)0.003 (2)0.002 (3)
C210.032 (3)0.047 (3)0.044 (3)0.010 (4)0.012 (2)0.007 (4)
C220.038 (3)0.034 (4)0.027 (3)0.007 (2)0.005 (2)0.004 (2)
C230.032 (3)0.024 (3)0.034 (3)0.006 (2)0.004 (2)0.004 (2)
C240.021 (2)0.019 (2)0.036 (3)0.001 (2)0.008 (2)0.003 (2)
C250.024 (3)0.037 (3)0.054 (4)0.007 (2)0.016 (3)0.003 (3)
C260.039 (3)0.046 (4)0.079 (5)0.004 (3)0.029 (4)0.013 (4)
C270.055 (4)0.062 (4)0.055 (4)0.007 (3)0.033 (4)0.025 (4)
C280.049 (4)0.037 (3)0.037 (3)0.011 (3)0.015 (3)0.013 (3)
C290.031 (3)0.031 (3)0.029 (3)0.001 (2)0.011 (2)0.009 (2)
C300.019 (2)0.024 (3)0.037 (3)0.008 (2)0.003 (2)0.003 (2)
C310.029 (3)0.034 (3)0.057 (4)0.002 (3)0.008 (3)0.012 (3)
C320.026 (3)0.043 (4)0.083 (5)0.001 (2)0.006 (3)0.021 (3)
C330.045 (4)0.061 (4)0.050 (4)0.017 (3)0.021 (3)0.027 (3)
C340.041 (4)0.054 (4)0.038 (3)0.012 (3)0.008 (3)0.008 (3)
C350.040 (3)0.027 (3)0.041 (3)0.004 (3)0.007 (3)0.006 (3)
C360.027 (3)0.023 (3)0.042 (3)0.002 (3)0.005 (3)0.001 (3)
C370.038 (3)0.021 (3)0.032 (3)0.004 (3)0.004 (2)0.011 (2)
C380.063 (4)0.025 (3)0.039 (3)0.002 (3)0.010 (3)0.012 (3)
C390.069 (4)0.035 (3)0.041 (4)0.013 (3)0.021 (3)0.005 (3)
C400.024 (3)0.029 (3)0.043 (3)0.008 (2)0.013 (2)0.002 (3)
C410.027 (3)0.020 (2)0.037 (3)0.008 (2)0.004 (2)0.006 (3)
C420.042 (3)0.031 (3)0.032 (3)0.003 (3)0.011 (3)0.006 (3)
C430.052 (4)0.019 (3)0.052 (4)0.008 (3)0.018 (3)0.005 (3)
B10.032 (4)0.042 (4)0.070 (5)0.007 (3)0.011 (4)0.002 (4)
F10.112 (4)0.160 (6)0.125 (5)0.001 (4)0.071 (4)0.032 (4)
F20.095 (3)0.087 (3)0.131 (4)0.051 (3)0.028 (3)0.008 (3)
O1000.062 (3)0.054 (3)0.083 (3)0.007 (2)0.019 (3)0.016 (3)
C1000.051 (5)0.063 (5)0.161 (9)0.010 (4)0.023 (5)0.015 (5)
O2000.121 (8)0.026 (4)0.046 (5)0.004 (5)0.053 (5)0.003 (4)
C2000.100 (12)0.061 (9)0.040 (7)0.026 (8)0.019 (8)0.002 (7)
Geometric parameters (Å, º) top
Rh1—C372.234 (5)C22—H22A0.9300
Rh1—C412.251 (5)C23—H23A0.9300
Rh1—C362.257 (6)C24—C291.390 (7)
Rh1—C402.265 (5)C24—C251.408 (7)
Rh1—P22.2786 (15)C25—C261.394 (8)
Rh1—P12.2904 (15)C25—H25A0.9300
Cr1—C111.833 (6)C26—C271.379 (9)
Cr1—C101.833 (6)C26—H26A0.9300
Cr1—C91.844 (7)C27—C281.344 (8)
Cr1—C22.192 (5)C27—H27A0.9300
Cr1—C32.215 (5)C28—C291.392 (7)
Cr1—C42.218 (5)C28—H28A0.9300
Cr1—C52.218 (5)C29—H29A0.9300
Cr1—C62.222 (5)C30—C351.395 (7)
Cr1—C12.250 (4)C30—C311.396 (7)
P1—C181.820 (5)C31—C321.389 (8)
P1—C121.828 (5)C31—H31A0.9300
P1—C11.851 (5)C32—C331.365 (9)
P2—C301.814 (5)C32—H32A0.9300
P2—C241.815 (5)C33—C341.361 (9)
P2—C71.868 (5)C33—H33A0.9300
O1—C91.172 (8)C34—C351.370 (8)
O2—C101.164 (6)C34—H34A0.9300
O3—C111.152 (6)C35—H35A0.9300
C1—C21.424 (6)C36—C371.378 (8)
C1—C61.435 (6)C36—C431.499 (8)
C2—C31.395 (7)C36—H36A0.9800
C2—H2A0.9800C37—C381.531 (8)
C3—C41.396 (7)C37—H37A0.9800
C3—H3A0.9800C38—C391.553 (9)
C4—C51.394 (7)C38—H38A0.9700
C4—H4A0.9800C38—H38B0.9700
C5—C61.410 (7)C39—C401.507 (8)
C5—H5A0.9800C39—H39A0.9700
C6—C71.510 (6)C39—H39B0.9700
C7—C81.536 (6)C40—C411.372 (7)
C7—H7A0.9800C40—H40A0.9800
C8—H8A0.9600C41—C421.511 (7)
C8—H8B0.9600C41—H41A0.9800
C8—H8C0.9600C42—C431.540 (8)
C12—C171.390 (7)C42—H42A0.9700
C12—C131.398 (7)C42—H42B0.9700
C13—C141.381 (7)C43—H43A0.9700
C13—H13A0.9300C43—H43B0.9700
C14—C151.366 (7)B1—F31.314 (14)
C14—H14A0.9300B1—F11.326 (8)
C15—C161.371 (8)B1—F4'1.335 (12)
C15—H15A0.9300B1—F21.363 (8)
C16—C171.391 (7)B1—F41.370 (11)
C16—H16A0.9300B1—F3'1.465 (12)
C17—H17A0.9300O100—C1001.395 (8)
C18—C191.383 (6)O100—H1000.9500
C18—C231.407 (7)C100—H1010.9572
C19—C201.391 (7)C100—H1020.9608
C19—H19A0.9300C100—H1030.9565
C20—C211.358 (7)O200—C2001.369 (12)
C20—H20A0.9300O200—H2000.9500
C21—C221.381 (7)C200—H2010.9801
C21—H21A0.9300C200—H2020.9801
C22—C231.388 (7)C200—H2030.9801
C37—Rh1—C4185.4 (2)C16—C17—H17A120.1
C37—Rh1—C3635.7 (2)C19—C18—C23118.1 (4)
C41—Rh1—C3679.2 (2)C19—C18—P1123.4 (4)
C37—Rh1—C4079.9 (2)C23—C18—P1118.1 (4)
C41—Rh1—C4035.38 (18)C18—C19—C20120.7 (5)
C36—Rh1—C4094.7 (2)C18—C19—H19A119.7
C37—Rh1—P2154.47 (14)C20—C19—H19A119.7
C41—Rh1—P296.93 (14)C21—C20—C19120.1 (5)
C36—Rh1—P2169.41 (15)C21—C20—H20A120.0
C40—Rh1—P287.39 (14)C19—C20—H20A120.0
C37—Rh1—P198.48 (14)C20—C21—C22121.4 (5)
C41—Rh1—P1155.30 (14)C20—C21—H21A119.3
C36—Rh1—P189.78 (15)C22—C21—H21A119.3
C40—Rh1—P1169.31 (14)C21—C22—C23118.7 (5)
P2—Rh1—P189.94 (5)C21—C22—H22A120.7
C11—Cr1—C1088.9 (2)C23—C22—H22A120.7
C11—Cr1—C987.0 (2)C22—C23—C18121.1 (5)
C10—Cr1—C986.5 (2)C22—C23—H23A119.5
C11—Cr1—C2137.9 (2)C18—C23—H23A119.5
C10—Cr1—C288.4 (2)C29—C24—C25119.0 (5)
C9—Cr1—C2134.7 (2)C29—C24—P2117.2 (4)
C11—Cr1—C3166.4 (2)C25—C24—P2123.4 (4)
C10—Cr1—C3102.4 (2)C26—C25—C24118.8 (5)
C9—Cr1—C3101.1 (2)C26—C25—H25A120.6
C2—Cr1—C336.90 (17)C24—C25—H25A120.6
C11—Cr1—C4134.3 (2)C27—C26—C25120.8 (5)
C10—Cr1—C4135.9 (2)C27—C26—H26A119.6
C9—Cr1—C487.5 (2)C25—C26—H26A119.6
C2—Cr1—C466.04 (19)C28—C27—C26120.5 (6)
C3—Cr1—C436.70 (18)C28—C27—H27A119.8
C11—Cr1—C5101.5 (2)C26—C27—H27A119.8
C10—Cr1—C5166.4 (2)C27—C28—C29120.6 (6)
C9—Cr1—C5102.71 (19)C27—C28—H28A119.7
C2—Cr1—C578.05 (18)C29—C28—H28A119.7
C3—Cr1—C566.22 (19)C24—C29—C28120.4 (5)
C4—Cr1—C536.63 (17)C24—C29—H29A119.8
C11—Cr1—C686.73 (19)C28—C29—H29A119.8
C10—Cr1—C6136.7 (2)C35—C30—C31117.9 (5)
C9—Cr1—C6136.1 (2)C35—C30—P2118.9 (4)
C2—Cr1—C667.54 (17)C31—C30—P2122.8 (4)
C3—Cr1—C679.83 (18)C32—C31—C30120.1 (6)
C4—Cr1—C667.02 (18)C32—C31—H31A119.9
C5—Cr1—C637.03 (17)C30—C31—H31A119.9
C11—Cr1—C1103.28 (18)C33—C32—C31120.2 (6)
C10—Cr1—C1103.0 (2)C33—C32—H32A119.9
C9—Cr1—C1165.98 (19)C31—C32—H32A119.9
C2—Cr1—C137.35 (16)C34—C33—C32120.3 (5)
C3—Cr1—C167.05 (17)C34—C33—H33A119.9
C4—Cr1—C178.48 (17)C32—C33—H33A119.9
C5—Cr1—C166.22 (17)C33—C34—C35120.6 (6)
C6—Cr1—C137.42 (16)C33—C34—H34A119.7
C18—P1—C12104.5 (2)C35—C34—H34A119.7
C18—P1—C1104.4 (2)C34—C35—C30120.8 (5)
C12—P1—C1108.3 (2)C34—C35—H35A119.6
C18—P1—Rh1114.70 (15)C30—C35—H35A119.6
C12—P1—Rh1110.37 (16)C37—C36—C43127.2 (6)
C1—P1—Rh1113.84 (15)C37—C36—Rh171.2 (3)
C30—P2—C24108.9 (2)C43—C36—Rh1107.1 (4)
C30—P2—C7104.2 (2)C37—C36—H36A114.0
C24—P2—C7101.6 (2)C43—C36—H36A114.0
C30—P2—Rh1115.23 (16)Rh1—C36—H36A114.0
C24—P2—Rh1110.16 (17)C36—C37—C38125.4 (5)
C7—P2—Rh1115.62 (16)C36—C37—Rh173.0 (3)
C2—C1—C6118.3 (4)C38—C37—Rh1111.5 (3)
C2—C1—P1120.8 (3)C36—C37—H37A113.3
C6—C1—P1120.3 (3)C38—C37—H37A113.3
C2—C1—Cr169.1 (3)Rh1—C37—H37A113.3
C6—C1—Cr170.2 (3)C37—C38—C39113.6 (4)
P1—C1—Cr1140.6 (2)C37—C38—H38A108.9
C3—C2—C1122.1 (4)C39—C38—H38A108.9
C3—C2—Cr172.4 (3)C37—C38—H38B108.9
C1—C2—Cr173.5 (3)C39—C38—H38B108.9
C3—C2—H2A118.6H38A—C38—H38B107.7
C1—C2—H2A118.6C40—C39—C38112.6 (5)
Cr1—C2—H2A118.6C40—C39—H39A109.1
C2—C3—C4118.9 (4)C38—C39—H39A109.1
C2—C3—Cr170.7 (3)C40—C39—H39B109.1
C4—C3—Cr171.8 (3)C38—C39—H39B109.1
C2—C3—H3A120.1H39A—C39—H39B107.8
C4—C3—H3A120.1C41—C40—C39127.2 (5)
Cr1—C3—H3A120.1C41—C40—Rh171.7 (3)
C5—C4—C3120.5 (4)C39—C40—Rh1106.9 (3)
C5—C4—Cr171.7 (3)C41—C40—H40A114.0
C3—C4—Cr171.5 (3)C39—C40—H40A114.0
C5—C4—H4A119.2Rh1—C40—H40A114.0
C3—C4—H4A119.2C40—C41—C42125.5 (5)
Cr1—C4—H4A119.2C40—C41—Rh172.9 (3)
C4—C5—C6121.9 (4)C42—C41—Rh1111.9 (3)
C4—C5—Cr171.7 (3)C40—C41—H41A113.2
C6—C5—Cr171.6 (3)C42—C41—H41A113.2
C4—C5—H5A118.4Rh1—C41—H41A113.2
C6—C5—H5A118.4C41—C42—C43113.0 (4)
Cr1—C5—H5A118.4C41—C42—H42A109.0
C5—C6—C1118.2 (4)C43—C42—H42A109.0
C5—C6—C7120.7 (4)C41—C42—H42B109.0
C1—C6—C7121.0 (4)C43—C42—H42B109.0
C5—C6—Cr171.3 (3)H42A—C42—H42B107.8
C1—C6—Cr172.4 (3)C36—C43—C42113.2 (5)
C7—C6—Cr1130.6 (3)C36—C43—H43A108.9
C6—C7—C8113.8 (4)C42—C43—H43A108.9
C6—C7—P2107.3 (3)C36—C43—H43B108.9
C8—C7—P2114.5 (3)C42—C43—H43B108.9
C6—C7—H7A106.9H43A—C43—H43B107.7
C8—C7—H7A106.9F3—B1—F1121.8 (9)
P2—C7—H7A106.9F3—B1—F4'73.3 (8)
C7—C8—H8A109.5F1—B1—F4'122.8 (7)
C7—C8—H8B109.5F3—B1—F2102.2 (6)
H8A—C8—H8B109.5F1—B1—F2113.3 (7)
C7—C8—H8C109.5F4'—B1—F2115.9 (7)
H8A—C8—H8C109.5F3—B1—F4108.8 (8)
H8B—C8—H8C109.5F1—B1—F499.9 (7)
O1—C9—Cr1177.3 (4)F2—B1—F4110.8 (7)
O2—C10—Cr1179.1 (5)F1—B1—F3'90.0 (7)
O3—C11—Cr1179.0 (5)F4'—B1—F3'103.3 (8)
C17—C12—C13118.7 (4)F2—B1—F3'105.2 (6)
C17—C12—P1122.2 (4)F4—B1—F3'134.7 (8)
C13—C12—P1118.9 (3)C100—O100—H100109.5
C14—C13—C12120.5 (5)O100—C100—H101109.5
C14—C13—H13A119.8O100—C100—H102109.2
C12—C13—H13A119.8H101—C100—H102109.6
C15—C14—C13120.2 (5)O100—C100—H103108.8
C15—C14—H14A119.9H101—C100—H103110.0
C13—C14—H14A119.9H102—C100—H103109.7
C14—C15—C16120.3 (5)C200—O200—H200109.5
C14—C15—H15A119.9O200—C200—H201109.5
C16—C15—H15A119.9O200—C200—H202109.5
C15—C16—C17120.5 (5)H201—C200—H202109.5
C15—C16—H16A119.7O200—C200—H203109.5
C17—C16—H16A119.7H201—C200—H203109.5
C12—C17—C16119.7 (5)H202—C200—H203109.5
C12—C17—H17A120.1
C37—Rh1—P1—C180.5 (2)P1—C1—C6—Cr1137.8 (3)
C41—Rh1—P1—C1898.1 (4)C11—Cr1—C6—C5114.0 (3)
C36—Rh1—P1—C1835.3 (2)C10—Cr1—C6—C5161.1 (3)
C40—Rh1—P1—C1879.8 (8)C9—Cr1—C6—C531.7 (4)
P2—Rh1—P1—C18155.27 (17)C2—Cr1—C6—C5100.1 (3)
C37—Rh1—P1—C12117.2 (2)C3—Cr1—C6—C563.7 (3)
C41—Rh1—P1—C1219.6 (4)C4—Cr1—C6—C527.7 (3)
C36—Rh1—P1—C1282.4 (2)C1—Cr1—C6—C5129.1 (4)
C40—Rh1—P1—C12162.5 (8)C11—Cr1—C6—C1117.0 (3)
P2—Rh1—P1—C1287.03 (17)C10—Cr1—C6—C132.1 (4)
C37—Rh1—P1—C1120.8 (2)C9—Cr1—C6—C1160.8 (3)
C41—Rh1—P1—C1141.7 (4)C2—Cr1—C6—C128.9 (3)
C36—Rh1—P1—C1155.6 (2)C3—Cr1—C6—C165.3 (3)
C40—Rh1—P1—C140.4 (8)C4—Cr1—C6—C1101.4 (3)
P2—Rh1—P1—C135.04 (16)C5—Cr1—C6—C1129.1 (4)
C37—Rh1—P2—C30116.2 (4)C11—Cr1—C6—C71.0 (4)
C41—Rh1—P2—C3022.3 (2)C10—Cr1—C6—C783.9 (5)
C36—Rh1—P2—C3045.4 (9)C9—Cr1—C6—C783.2 (5)
C40—Rh1—P2—C3056.4 (2)C2—Cr1—C6—C7144.9 (5)
P1—Rh1—P2—C30133.9 (2)C3—Cr1—C6—C7178.7 (5)
C37—Rh1—P2—C247.5 (4)C4—Cr1—C6—C7142.6 (5)
C41—Rh1—P2—C24101.4 (2)C5—Cr1—C6—C7114.9 (5)
C36—Rh1—P2—C24169.2 (9)C1—Cr1—C6—C7116.0 (5)
C40—Rh1—P2—C2467.3 (2)C5—C6—C7—C820.4 (6)
P1—Rh1—P2—C24102.34 (18)C1—C6—C7—C8163.5 (4)
C37—Rh1—P2—C7122.0 (4)Cr1—C6—C7—C870.8 (6)
C41—Rh1—P2—C7144.1 (2)C5—C6—C7—P2107.3 (4)
C36—Rh1—P2—C776.3 (9)C1—C6—C7—P268.7 (5)
C40—Rh1—P2—C7178.2 (2)Cr1—C6—C7—P2161.5 (3)
P1—Rh1—P2—C712.14 (18)C30—P2—C7—C6167.3 (3)
C18—P1—C1—C23.5 (4)C24—P2—C7—C654.1 (4)
C12—P1—C1—C2114.5 (4)Rh1—P2—C7—C665.2 (3)
Rh1—P1—C1—C2122.4 (3)C30—P2—C7—C839.9 (4)
C18—P1—C1—C6174.1 (4)C24—P2—C7—C873.3 (4)
C12—P1—C1—C675.0 (4)Rh1—P2—C7—C8167.5 (3)
Rh1—P1—C1—C648.2 (4)C18—P1—C12—C1759.2 (4)
C18—P1—C1—Cr190.6 (4)C1—P1—C12—C1751.8 (5)
C12—P1—C1—Cr120.3 (4)Rh1—P1—C12—C17177.0 (4)
Rh1—P1—C1—Cr1143.5 (3)C18—P1—C12—C13116.5 (4)
C11—Cr1—C1—C2161.4 (3)C1—P1—C12—C13132.6 (4)
C10—Cr1—C1—C269.4 (3)Rh1—P1—C12—C137.3 (4)
C9—Cr1—C1—C262.3 (9)C17—C12—C13—C140.5 (7)
C3—Cr1—C1—C228.8 (3)P1—C12—C13—C14175.3 (4)
C4—Cr1—C1—C265.4 (3)C12—C13—C14—C150.4 (8)
C5—Cr1—C1—C2101.8 (3)C13—C14—C15—C160.8 (8)
C6—Cr1—C1—C2132.5 (4)C14—C15—C16—C170.3 (8)
C11—Cr1—C1—C666.1 (3)C13—C12—C17—C161.0 (7)
C10—Cr1—C1—C6158.1 (3)P1—C12—C17—C16174.7 (4)
C9—Cr1—C1—C670.2 (9)C15—C16—C17—C120.6 (8)
C2—Cr1—C1—C6132.5 (4)C12—P1—C18—C1911.9 (4)
C3—Cr1—C1—C6103.8 (3)C1—P1—C18—C19125.7 (4)
C4—Cr1—C1—C667.1 (3)Rh1—P1—C18—C19109.0 (4)
C5—Cr1—C1—C630.7 (3)C12—P1—C18—C23175.6 (4)
C11—Cr1—C1—P147.8 (4)C1—P1—C18—C2361.9 (4)
C10—Cr1—C1—P144.2 (4)Rh1—P1—C18—C2363.4 (4)
C9—Cr1—C1—P1175.9 (7)C23—C18—C19—C200.0 (7)
C2—Cr1—C1—P1113.6 (5)P1—C18—C19—C20172.5 (4)
C3—Cr1—C1—P1142.3 (4)C18—C19—C20—C211.2 (8)
C4—Cr1—C1—P1179.0 (4)C19—C20—C21—C222.4 (10)
C5—Cr1—C1—P1144.6 (4)C20—C21—C22—C232.3 (10)
C6—Cr1—C1—P1113.9 (5)C21—C22—C23—C181.1 (8)
C6—C1—C2—C34.2 (7)C19—C18—C23—C220.0 (7)
P1—C1—C2—C3166.5 (4)P1—C18—C23—C22172.9 (4)
Cr1—C1—C2—C356.2 (4)C30—P2—C24—C29146.6 (4)
C6—C1—C2—Cr151.9 (4)C7—P2—C24—C29103.8 (4)
P1—C1—C2—Cr1137.3 (3)Rh1—P2—C24—C2919.3 (4)
C11—Cr1—C2—C3160.1 (3)C30—P2—C24—C2541.2 (5)
C10—Cr1—C2—C3113.4 (3)C7—P2—C24—C2568.4 (5)
C9—Cr1—C2—C330.0 (4)Rh1—P2—C24—C25168.5 (4)
C4—Cr1—C2—C329.6 (3)C29—C24—C25—C261.8 (8)
C5—Cr1—C2—C366.1 (3)P2—C24—C25—C26170.2 (4)
C6—Cr1—C2—C3103.4 (3)C24—C25—C26—C271.2 (9)
C1—Cr1—C2—C3132.4 (4)C25—C26—C27—C280.6 (10)
C11—Cr1—C2—C127.6 (4)C26—C27—C28—C291.8 (9)
C10—Cr1—C2—C1114.2 (3)C25—C24—C29—C280.7 (7)
C9—Cr1—C2—C1162.4 (3)P2—C24—C29—C28171.8 (4)
C3—Cr1—C2—C1132.4 (4)C27—C28—C29—C241.1 (8)
C4—Cr1—C2—C1102.8 (3)C24—P2—C30—C35159.4 (4)
C5—Cr1—C2—C166.3 (3)C7—P2—C30—C3551.5 (4)
C6—Cr1—C2—C129.0 (3)Rh1—P2—C30—C3576.3 (4)
C1—C2—C3—C41.6 (7)C24—P2—C30—C3128.6 (5)
Cr1—C2—C3—C455.1 (4)C7—P2—C30—C31136.4 (4)
C1—C2—C3—Cr156.7 (4)Rh1—P2—C30—C3195.8 (4)
C11—Cr1—C3—C275.7 (10)C35—C30—C31—C322.1 (8)
C10—Cr1—C3—C270.0 (3)P2—C30—C31—C32174.3 (4)
C9—Cr1—C3—C2158.7 (3)C30—C31—C32—C330.2 (8)
C4—Cr1—C3—C2130.9 (4)C31—C32—C33—C341.7 (9)
C5—Cr1—C3—C2102.1 (3)C32—C33—C34—C350.8 (9)
C6—Cr1—C3—C265.9 (3)C33—C34—C35—C301.7 (9)
C1—Cr1—C3—C229.1 (3)C31—C30—C35—C343.1 (8)
C11—Cr1—C3—C455.2 (10)P2—C30—C35—C34175.6 (4)
C10—Cr1—C3—C4159.1 (3)C41—Rh1—C36—C3797.3 (4)
C9—Cr1—C3—C470.3 (3)C40—Rh1—C36—C3765.4 (3)
C2—Cr1—C3—C4130.9 (4)P2—Rh1—C36—C37166.6 (7)
C5—Cr1—C3—C428.8 (3)P1—Rh1—C36—C37104.9 (3)
C6—Cr1—C3—C465.0 (3)C37—Rh1—C36—C43124.3 (6)
C1—Cr1—C3—C4101.8 (3)C41—Rh1—C36—C4327.0 (4)
C2—C3—C4—C50.0 (7)C40—Rh1—C36—C4358.9 (4)
Cr1—C3—C4—C554.5 (4)P2—Rh1—C36—C4342.3 (12)
C2—C3—C4—Cr154.5 (4)P1—Rh1—C36—C43130.8 (4)
C11—Cr1—C4—C532.0 (4)C43—C36—C37—C387.1 (9)
C10—Cr1—C4—C5162.4 (3)Rh1—C36—C37—C38104.7 (5)
C9—Cr1—C4—C5115.3 (3)C43—C36—C37—Rh197.6 (6)
C2—Cr1—C4—C5102.6 (3)C41—Rh1—C37—C3677.8 (3)
C3—Cr1—C4—C5132.3 (4)C40—Rh1—C37—C36113.1 (4)
C6—Cr1—C4—C528.0 (3)P2—Rh1—C37—C36174.3 (3)
C1—Cr1—C4—C565.4 (3)P1—Rh1—C37—C3677.7 (3)
C11—Cr1—C4—C3164.3 (3)C41—Rh1—C37—C3844.2 (4)
C10—Cr1—C4—C330.0 (4)C36—Rh1—C37—C38122.0 (6)
C9—Cr1—C4—C3112.4 (3)C40—Rh1—C37—C389.0 (4)
C2—Cr1—C4—C329.8 (3)P2—Rh1—C37—C3852.3 (6)
C5—Cr1—C4—C3132.3 (4)P1—Rh1—C37—C38160.3 (4)
C6—Cr1—C4—C3104.3 (3)C36—C37—C38—C3995.7 (6)
C1—Cr1—C4—C366.9 (3)Rh1—C37—C38—C3911.7 (6)
C3—C4—C5—C61.1 (7)C37—C38—C39—C4037.8 (7)
Cr1—C4—C5—C653.3 (4)C38—C39—C40—C4136.3 (8)
C3—C4—C5—Cr154.4 (4)C38—C39—C40—Rh143.3 (5)
C11—Cr1—C5—C4157.3 (3)C37—Rh1—C40—C4196.4 (4)
C10—Cr1—C5—C463.8 (9)C36—Rh1—C40—C4163.8 (4)
C9—Cr1—C5—C467.8 (3)P2—Rh1—C40—C41105.8 (3)
C2—Cr1—C5—C465.7 (3)P1—Rh1—C40—C41178.5 (6)
C3—Cr1—C5—C428.9 (3)C37—Rh1—C40—C3928.1 (4)
C6—Cr1—C5—C4134.2 (4)C41—Rh1—C40—C39124.5 (5)
C1—Cr1—C5—C4103.1 (3)C36—Rh1—C40—C3960.7 (4)
C11—Cr1—C5—C668.6 (3)P2—Rh1—C40—C39129.7 (4)
C10—Cr1—C5—C670.4 (9)P1—Rh1—C40—C3954.1 (10)
C9—Cr1—C5—C6158.1 (3)C39—C40—C41—C427.5 (9)
C2—Cr1—C5—C668.4 (3)Rh1—C40—C41—C42105.1 (5)
C3—Cr1—C5—C6105.3 (3)C39—C40—C41—Rh197.6 (5)
C4—Cr1—C5—C6134.2 (4)C37—Rh1—C41—C4078.9 (3)
C1—Cr1—C5—C631.0 (3)C36—Rh1—C41—C40114.5 (4)
C4—C5—C6—C13.7 (7)P2—Rh1—C41—C4075.5 (3)
Cr1—C5—C6—C157.1 (4)P1—Rh1—C41—C40179.3 (3)
C4—C5—C6—C7179.9 (4)C37—Rh1—C41—C4243.1 (4)
Cr1—C5—C6—C7126.7 (4)C36—Rh1—C41—C427.6 (4)
C4—C5—C6—Cr153.3 (4)C40—Rh1—C41—C42122.0 (6)
C2—C1—C6—C55.1 (6)P2—Rh1—C41—C42162.5 (4)
P1—C1—C6—C5165.7 (3)P1—Rh1—C41—C4257.3 (6)
Cr1—C1—C6—C556.6 (4)C40—C41—C42—C4397.5 (6)
C2—C1—C6—C7178.7 (4)Rh1—C41—C42—C4313.3 (6)
P1—C1—C6—C710.5 (6)C37—C36—C43—C4235.7 (8)
Cr1—C1—C6—C7127.2 (4)Rh1—C36—C43—C4243.4 (6)
C2—C1—C6—Cr151.4 (4)C41—C42—C43—C3638.9 (7)
Selected bond distances and angles for (I) (Å, °) top
P1-C11.854 (3)P2-C81.878 (3)
Cr1-C(C6H4 ring)2.213 (4)Cr1-C(CO)1.840 (4)
C33-Cr1-C3488.3 (2)C34-Cr1-C3588.8 (2)
C35-Cr1-C3388.6 (2)
Selected distances and angles for molecule 1/molecule 2 in (II) (Å, °) top
Rh1-P12.277 (3)/2.288 (3)Rh1-P22.273 (3)/2.253 (3)
Rh1-MP12.0974 (8)/2.1141 (6)Rh1-MP22.1242 (7)/2.0962 (7)
Rh1-CC (diolefin)2.221 (10)/2.215 (9)
P1-C11.846 (11)/1.827 (9)P2-C101.851 (10)/1.865 (10)
P1-C241.810 (10)/1.823 (9)P2-C111.810 (11)/1.807 (10)
P1-C301.812 (9)/1.793 (10)P2-C171.808 (10)/1.816 (10)
Cr1-C(C6H4 ring)2.214 (11)/2.226 (10)Cr1-C(CO)1.826 (11)/1.843 (11)
P1-Rh1-P291.60 (10)/91.42 (9)MP1-Rh1-MP268.26 (3)/69.23 (2)
P1-Rh1-MP199.02 (8)/101.11 (7)P2-Rh1-MP2101.03 (7)/98.53 (7)
C2-Cr1-C387.5 (5)/85.9 (5)C3-Cr1-C486.4 (5)/87.1 (5)
C4-Cr1-C290.4 (5)/88.2 (5)
Note: MP1 and MP2 denote the midpoints of the olefinic bonds C36-C37/C78-C79 and C39-C40/C81-C82, respectively.
Selected distances and angles for (III) (Å, °) top
Rh1-P12.290 (2)Rh1-P22.279 (2)
Rh1-MP12.135 (5)Rh1-MP22.149 (5)
Rh1-CC (diolefin)2.249 (6)
P1-C11.852 (5)P2-C71.871 (5)
P1-C121.832 (5)P2-C241.815 (5)
P1-C181.823 (5)P2-C301.818 (5)
Cr1-C(C6H4 ring)2.217 (5)Cr1-C(CO)1.835 (7)
P1-Rh1-P290.0 (1)MP1-Rh1-MP284.2 (1)
P1-Rh1-MP194.4 (1)P2-Rh1-MP292.2 (1)
C9-Cr1-C1086.5 (2)C10-Cr1-C1188.9 (2)
C11-Cr1-C987.1 (2)
Comparison of characteristic torsion angles in (I)-(III) (°) top
Torsion angle(I)(II)(III)
Molecule 1/Molecule 2
Image 1-68.9 (5)-68.6 (11)/-68.5 (10)-68.9 (5)
Image 2-92.3 (2)-66.3 (8)/-56.8 (7)-54.1 (3)
Image 3-17.9 (4)-19.5 (13)/-21.4 (13)-20.0 (6)
Image 4-61.6 (2)-75.9 (9)/-83.6 (8)-75.1 (4)
 

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