metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2056-9890
Volume 71| Part 7| July 2015| Pages m141-m142

Crystal structure of a second polymorph of 2-cyclo­penta­dienyl-1,7-dicarba-2-cobalta-closo-dodeca­borane(11)

aInstitute of Chemical Sciences, School of Engineering & Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, Scotland
*Correspondence e-mail: a.j.welch@hw.ac.uk

Edited by T. J. Prior, University of Hull, England (Received 5 June 2015; accepted 12 June 2015; online 17 June 2015)

A new polymorph of the title compound 2-(η-C5H5)-2,1,7-closo-CoC2B9H11, [Co(C5H5)(C2H11B9)], in the space group P21/n has been characterized, including the unambiguous location of both cage C atoms. The precision of this study is an order of magnitude greater than that of the first polymorph [C2/c; Lopez et al. (2010). Collect. Czech. Chem. Commun. 75, 853–869].

1. Related literature

For the structure of the C2/c polymorph, see: Lopez et al. (2010[Lopez, M. E., Ellis, D., Murray, P. R., Rosair, G. M., Welch, A. J. & Yellowlees, L. J. (2010). Collect. Czech. Chem. Commun. 75, 853-869.]). For structures of other (η-C5H5)CoC2B9H11 isomers, see: Smith & Welch (1986[Smith, D. E. & Welch, A. J. (1986). Organometallics, 5, 760-766.]), Lopez et al. (2010[Lopez, M. E., Ellis, D., Murray, P. R., Rosair, G. M., Welch, A. J. & Yellowlees, L. J. (2010). Collect. Czech. Chem. Commun. 75, 853-869.]) and Man et al. (2014[Man, W. Y., Zlatogorsky, S., Tricas, H., Ellis, D., Rosair, G. M. & Welch, A. J. (2014). Angew. Chem. Int. Ed. 53, 12222-12225.]). Methods used to identify cage C atoms: Vertex-to-Centroid Distance (McAnaw et al., 2013[McAnaw, A., Scott, G., Elrick, L., Rosair, G. M. & Welch, A. J. (2013). Dalton Trans. 42, 645-664.]) and Boron-Hydrogen Distance (McAnaw et al., 2014[McAnaw, A., Lopez, M. E., Ellis, D., Rosair, G. M. & Welch, A. J. (2014). Dalton Trans. 43, 5095-5105.]).

[Scheme 1]

2. Experimental

2.1. Crystal data

  • [Co(C5H5)(C2H11B9)]

  • Mr = 256.42

  • Monoclinic, P 21 /n

  • a = 12.4903 (11) Å

  • b = 8.7207 (7) Å

  • c = 12.7392 (12) Å

  • β = 116.123 (4)°

  • V = 1245.86 (19) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 1.34 mm−1

  • T = 100 K

  • 0.46 × 0.44 × 0.16 mm

2.2. Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker,2008[Bruker (2008). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.649, Tmax = 0.747

  • 37238 measured reflections

  • 5019 independent reflections

  • 4268 reflections with I > 2σ(I)

  • Rint = 0.033

2.3. Refinement

  • R[F2 > 2σ(F2)] = 0.022

  • wR(F2) = 0.058

  • S = 1.03

  • 5019 reflections

  • 218 parameters

  • All H-atom parameters refined

  • Δρmax = 0.41 e Å−3

  • Δρmin = −0.41 e Å−3

Table 1
Selected bond lengths (Å)

C1—Co2 2.0556 (8)
Co2—B3 2.0471 (9)
Co2—B6 2.0762 (9)
Co2—C7 2.0539 (8)
Co2—B11 2.0746 (10)
Co2—C21 2.0574 (9)
Co2—C22 2.0536 (9)
Co2—C23 2.0759 (9)
Co2—C24 2.0823 (9)
Co2—C25 2.0548 (9)

Data collection: APEX2 (Bruker, 2011[Bruker (2011). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2011[Bruker (2008). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015[Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.]); molecular graphics: OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]); software used to prepare material for publication: OLEX2.

Supporting information


Synthesis and crystallization top

The compound was prepared as previously reported (Lopez et al. 2010) and purity established by NMR spectroscopy: 1H NMR (CDCl3); 5.64 (s, 5 H, C5H5), 2.65 (br s, 2 H, CHcage). 11B{1H} NMR (CDCl3): 2.9 (1 B), -2.4 (2 B), -9.0 (1 B), -10.8 (1 B), -11.8 (2 B), -17.0 (2 B). Single crystals were grown by diffusion of a solution of the compound in CH2Cl2 and petroleum ether at 4 °C.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1. The carbon atoms in the metallaccarborane were located using the Vertex-to-Centroid Distance (VCD) (McAnaw et al., 2013) and Boron-Hydrogen Distance (BHD) (McAnaw et al., 2014) methods that we have developed for C/B discrimination. In this case the methods afford unequivocal assignment of the carbon location.

Related literature top

For the structure of the C2/c polymorph, see: Lopez et al. (2010). For structures of other (η-C5H5)CoC2B9H11 isomers, see: Smith & Welch (1986), Lopez et al. (2010) and Man et al. (2014). Methods used to identify cage C atoms: Vertex-to-Centroid Distance (McAnaw et al., 2013) and Boron-Hydrogen Distance (McAnaw et al., 2014).

Computing details top

Data collection: APEX2 (Bruker, 2011); cell refinement: SAINT (Bruker, 2011); data reduction: SAINT (Bruker, 2011); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Figures top
[Figure 1] Fig. 1. Perspective view of the title compound with atom numbering and displacement ellipsoids drawn at the 50% probability level except for H atoms.
[Figure 2] Fig. 2. Packing diagram of the title compound.
2-Cyclopentadienyl-1,7-dicarba-2-cobalta-closo-dodecaborane(11) top
Crystal data top
[Co(C5H5)(C2H11B9)]F(000) = 520
Mr = 256.42Dx = 1.367 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 12.4903 (11) ÅCell parameters from 9899 reflections
b = 8.7207 (7) Åθ = 2.9–33.8°
c = 12.7392 (12) ŵ = 1.34 mm1
β = 116.123 (4)°T = 100 K
V = 1245.86 (19) Å3BLOCK, yellow
Z = 40.46 × 0.44 × 0.16 mm
Data collection top
Bruker APEXII CCD
diffractometer
4268 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
ϕ and ω scansθmax = 33.9°, θmin = 2.9°
Absorption correction: multi-scan
(SADABS; Bruker,2008)
h = 1919
Tmin = 0.649, Tmax = 0.747k = 1313
37238 measured reflectionsl = 1919
5019 independent reflections
Refinement top
Refinement on F2Primary atom site location: iterative
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.022All H-atom parameters refined
wR(F2) = 0.058 w = 1/[σ2(Fo2) + (0.0318P)2 + 0.1768P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
5019 reflectionsΔρmax = 0.41 e Å3
218 parametersΔρmin = 0.41 e Å3
0 restraints
Crystal data top
[Co(C5H5)(C2H11B9)]V = 1245.86 (19) Å3
Mr = 256.42Z = 4
Monoclinic, P21/nMo Kα radiation
a = 12.4903 (11) ŵ = 1.34 mm1
b = 8.7207 (7) ÅT = 100 K
c = 12.7392 (12) Å0.46 × 0.44 × 0.16 mm
β = 116.123 (4)°
Data collection top
Bruker APEXII CCD
diffractometer
5019 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker,2008)
4268 reflections with I > 2σ(I)
Tmin = 0.649, Tmax = 0.747Rint = 0.033
37238 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0220 restraints
wR(F2) = 0.058All H-atom parameters refined
S = 1.02Δρmax = 0.41 e Å3
5019 reflectionsΔρmin = 0.41 e Å3
218 parameters
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.18879 (7)0.25685 (9)0.41663 (7)0.01285 (13)
H10.1431 (10)0.2529 (14)0.3377 (10)0.017 (3)*
Co20.23995 (2)0.47776 (2)0.47249 (2)0.01116 (4)
B30.13135 (8)0.33118 (11)0.50692 (8)0.01316 (15)
H30.0422 (11)0.3767 (15)0.4780 (11)0.024 (3)*
B40.15056 (9)0.12828 (11)0.49708 (8)0.01494 (16)
H40.0737 (11)0.0584 (14)0.4513 (11)0.022 (3)*
B50.28116 (9)0.10264 (11)0.47514 (8)0.01595 (17)
H50.2862 (13)0.0131 (15)0.4169 (14)0.027 (4)*
B60.33933 (9)0.28936 (11)0.46770 (8)0.01428 (16)
H60.3824 (11)0.3037 (15)0.4101 (11)0.024 (3)*
C70.25585 (7)0.39021 (10)0.62837 (7)0.01336 (14)
H70.2472 (12)0.4668 (14)0.6773 (12)0.021 (3)*
B80.19485 (9)0.21634 (11)0.63631 (8)0.01462 (16)
H80.1486 (11)0.2066 (15)0.6925 (11)0.025 (3)*
B90.28960 (9)0.07601 (12)0.61704 (8)0.01597 (16)
H90.3044 (13)0.0368 (16)0.6573 (13)0.029 (4)*
B100.40638 (9)0.17746 (12)0.59941 (9)0.01720 (17)
H100.4968 (12)0.1298 (16)0.6298 (11)0.029 (3)*
B110.38440 (8)0.37968 (12)0.61129 (8)0.01579 (16)
H110.4607 (12)0.4570 (15)0.6573 (13)0.024 (3)*
B120.35215 (9)0.24439 (12)0.70026 (8)0.01705 (17)
H120.4026 (12)0.2480 (16)0.7955 (12)0.033 (4)*
C210.31179 (9)0.63450 (11)0.40069 (10)0.02336 (19)
H210.3802 (13)0.6185 (17)0.3948 (13)0.036 (4)*
C220.30148 (9)0.69955 (11)0.49850 (10)0.02242 (18)
H220.3669 (12)0.7371 (17)0.5696 (13)0.035 (4)*
C230.17796 (9)0.69813 (10)0.47434 (9)0.02153 (18)
H230.1474 (12)0.7323 (17)0.5280 (13)0.036 (4)*
C240.11213 (9)0.63137 (11)0.36254 (9)0.02209 (18)
H240.0275 (12)0.6137 (16)0.3250 (12)0.032 (4)*
C250.19471 (10)0.59072 (11)0.31712 (9)0.02345 (19)
H250.1756 (13)0.5399 (16)0.2449 (14)0.031 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0165 (3)0.0112 (3)0.0104 (3)0.0015 (3)0.0055 (3)0.0007 (2)
Co20.01304 (5)0.00859 (5)0.01386 (5)0.00067 (3)0.00776 (4)0.00026 (4)
B30.0129 (4)0.0129 (4)0.0144 (4)0.0013 (3)0.0067 (3)0.0001 (3)
B40.0190 (4)0.0118 (4)0.0148 (4)0.0026 (3)0.0081 (3)0.0003 (3)
B50.0236 (4)0.0117 (4)0.0161 (4)0.0014 (3)0.0120 (3)0.0010 (3)
B60.0173 (4)0.0127 (4)0.0164 (4)0.0015 (3)0.0107 (3)0.0005 (3)
C70.0151 (3)0.0136 (3)0.0125 (3)0.0008 (3)0.0071 (3)0.0025 (3)
B80.0183 (4)0.0142 (4)0.0139 (4)0.0001 (3)0.0093 (3)0.0010 (3)
B90.0207 (4)0.0142 (4)0.0148 (4)0.0027 (3)0.0095 (3)0.0031 (3)
B100.0164 (4)0.0178 (4)0.0185 (4)0.0038 (3)0.0086 (3)0.0028 (3)
B110.0135 (4)0.0177 (4)0.0161 (4)0.0010 (3)0.0065 (3)0.0013 (3)
B120.0172 (4)0.0202 (4)0.0125 (4)0.0012 (3)0.0054 (3)0.0005 (3)
C210.0284 (5)0.0134 (4)0.0401 (5)0.0008 (3)0.0258 (4)0.0056 (4)
C220.0237 (4)0.0110 (4)0.0331 (5)0.0036 (3)0.0131 (4)0.0013 (3)
C230.0289 (5)0.0104 (4)0.0340 (5)0.0031 (3)0.0217 (4)0.0020 (3)
C240.0216 (4)0.0155 (4)0.0287 (5)0.0037 (3)0.0107 (4)0.0087 (3)
C250.0375 (5)0.0159 (4)0.0218 (4)0.0023 (4)0.0175 (4)0.0064 (3)
Geometric parameters (Å, º) top
C1—H10.912 (12)B6—B101.7976 (14)
C1—Co22.0556 (8)B6—B111.8376 (13)
C1—B31.7276 (12)C7—H70.952 (14)
C1—B41.7224 (12)C7—B81.7198 (13)
C1—B51.7141 (13)C7—B111.7150 (13)
C1—B61.7210 (13)C7—B121.7125 (13)
Co2—B32.0471 (9)B8—H81.104 (13)
Co2—B62.0762 (9)B8—B91.7928 (14)
Co2—C72.0539 (8)B8—B121.7815 (14)
Co2—B112.0746 (10)B9—H91.087 (14)
Co2—C212.0574 (9)B9—B101.8025 (14)
Co2—C222.0536 (9)B9—B121.7780 (15)
Co2—C232.0759 (9)B10—H101.101 (13)
Co2—C242.0823 (9)B10—B111.8014 (14)
Co2—C252.0548 (9)B10—B121.7935 (14)
B3—H31.082 (12)B11—H111.102 (13)
B3—B41.7974 (13)B11—B121.8002 (14)
B3—C71.7199 (12)B12—H121.094 (14)
B3—B81.7882 (13)C21—H210.901 (14)
B4—H41.068 (13)C21—C221.4256 (15)
B4—B51.7863 (14)C21—C251.4306 (15)
B4—B81.7825 (13)C22—H220.971 (15)
B4—B91.7950 (14)C22—C231.4343 (14)
B5—H51.098 (14)C23—H230.966 (15)
B5—B61.8025 (14)C23—C241.4185 (15)
B5—B91.7790 (14)C24—H240.961 (14)
B5—B101.7882 (14)C24—C251.4319 (14)
B6—H61.091 (13)C25—H250.952 (15)
Co2—C1—H1111.4 (8)Co2—C7—H7112.4 (8)
B3—C1—H1120.4 (7)B3—C7—Co265.00 (4)
B3—C1—Co264.84 (4)B3—C7—H7118.7 (8)
B4—C1—H1115.3 (8)B8—C7—Co2121.86 (5)
B4—C1—Co2121.97 (5)B8—C7—B362.65 (5)
B4—C1—B362.79 (5)B8—C7—H7113.5 (8)
B5—C1—H1115.1 (8)B11—C7—Co266.09 (4)
B5—C1—Co2122.52 (6)B11—C7—B3113.33 (6)
B5—C1—B3113.71 (6)B11—C7—H7120.2 (8)
B5—C1—B462.64 (5)B11—C7—B8115.09 (7)
B5—C1—B663.30 (6)B12—C7—Co2122.64 (5)
B6—C1—H1118.2 (7)B12—C7—B3113.75 (7)
B6—C1—Co266.01 (4)B12—C7—H7115.3 (8)
B6—C1—B3113.04 (6)B12—C7—B862.54 (6)
B6—C1—B4115.17 (6)B12—C7—B1163.37 (6)
C1—Co2—B649.23 (4)B3—B8—H8119.6 (7)
C1—Co2—B1185.97 (4)B3—B8—B9107.92 (6)
C1—Co2—C21126.78 (4)B4—B8—B360.44 (5)
C1—Co2—C23144.18 (4)B4—B8—H8126.2 (7)
C1—Co2—C24109.92 (4)B4—B8—B960.27 (5)
B3—Co2—C149.81 (3)C7—B8—B358.68 (5)
B3—Co2—B688.47 (4)C7—B8—B4105.83 (6)
B3—Co2—C749.59 (3)C7—B8—H8118.5 (7)
B3—Co2—B1188.25 (4)C7—B8—B9104.92 (7)
B3—Co2—C21165.93 (4)C7—B8—B1258.53 (5)
B3—Co2—C22142.17 (4)B9—B8—H8127.0 (7)
B3—Co2—C23106.86 (4)B12—B8—B3107.27 (7)
B3—Co2—C2499.31 (4)B12—B8—B4108.11 (7)
B3—Co2—C25125.36 (4)B12—B8—H8120.0 (7)
B6—Co2—C24141.31 (4)B12—B8—B959.66 (6)
C7—Co2—C182.49 (3)B4—B9—H9122.1 (8)
C7—Co2—B685.97 (3)B4—B9—B10107.58 (7)
C7—Co2—B1149.09 (4)B5—B9—B459.97 (5)
C7—Co2—C21143.26 (4)B5—B9—B8107.62 (7)
C7—Co2—C23102.18 (4)B5—B9—H9121.3 (8)
C7—Co2—C24127.49 (4)B5—B9—B1059.90 (6)
C7—Co2—C25167.97 (4)B8—B9—B459.58 (5)
B11—Co2—B652.55 (4)B8—B9—H9122.6 (8)
B11—Co2—C23124.11 (4)B8—B9—B10107.53 (7)
B11—Co2—C24163.74 (4)B10—B9—H9121.6 (7)
C21—Co2—B697.43 (4)B12—B9—B4107.71 (7)
C21—Co2—B11105.49 (4)B12—B9—B5108.18 (7)
C21—Co2—C2368.15 (4)B12—B9—B859.86 (6)
C21—Co2—C2468.21 (4)B12—B9—H9121.8 (8)
C22—Co2—C1167.36 (4)B12—B9—B1060.12 (6)
C22—Co2—B6124.33 (4)B5—B10—B660.35 (5)
C22—Co2—C7108.91 (4)B5—B10—B959.40 (5)
C22—Co2—B1197.33 (4)B5—B10—H10122.4 (7)
C22—Co2—C2140.58 (4)B5—B10—B11108.99 (7)
C22—Co2—C2340.64 (4)B5—B10—B12107.09 (7)
C22—Co2—C2467.93 (4)B6—B10—B9108.22 (7)
C22—Co2—C2568.20 (4)B6—B10—H10121.2 (7)
C23—Co2—B6164.52 (4)B6—B10—B1161.40 (5)
C23—Co2—C2439.89 (4)B9—B10—H10122.1 (7)
C25—Co2—C1101.78 (4)B11—B10—B9107.96 (7)
C25—Co2—B6105.39 (4)B11—B10—H10120.7 (7)
C25—Co2—B11141.79 (4)B12—B10—B6108.92 (7)
C25—Co2—C2140.72 (4)B12—B10—B959.26 (6)
C25—Co2—C2367.75 (4)B12—B10—H10121.5 (7)
C25—Co2—C2440.49 (4)B12—B10—B1160.10 (6)
C1—B3—Co265.35 (4)Co2—B11—H11115.1 (7)
C1—B3—H3125.2 (7)B6—B11—Co263.77 (4)
C1—B3—B458.46 (5)B6—B11—H11127.3 (7)
C1—B3—B8104.94 (6)C7—B11—Co264.83 (4)
Co2—B3—H3112.1 (7)C7—B11—B6104.81 (6)
B4—B3—Co2118.58 (6)C7—B11—B10104.42 (7)
B4—B3—H3119.1 (7)C7—B11—H11122.6 (7)
C7—B3—C1103.60 (6)C7—B11—B1258.25 (5)
C7—B3—Co265.41 (4)B10—B11—Co2116.07 (6)
C7—B3—H3125.7 (7)B10—B11—B659.20 (5)
C7—B3—B4105.18 (6)B10—B11—H11121.0 (7)
C7—B3—B858.67 (5)B12—B11—Co2117.07 (6)
B8—B3—Co2118.71 (6)B12—B11—B6106.88 (7)
B8—B3—H3119.5 (7)B12—B11—B1059.73 (6)
B8—B3—B459.62 (5)B12—B11—H11116.5 (7)
C1—B4—B358.75 (5)C7—B12—B858.93 (5)
C1—B4—H4117.7 (7)C7—B12—B9105.88 (7)
C1—B4—B558.45 (5)C7—B12—B10104.86 (7)
C1—B4—B8105.41 (6)C7—B12—B1158.39 (5)
C1—B4—B9104.72 (6)C7—B12—H12119.8 (7)
B3—B4—H4119.0 (7)B8—B12—B10108.42 (7)
B5—B4—B3107.06 (6)B8—B12—B11108.03 (7)
B5—B4—H4120.4 (7)B8—B12—H12119.5 (7)
B5—B4—B959.57 (5)B9—B12—B860.49 (5)
B8—B4—B359.93 (5)B9—B12—B1060.62 (6)
B8—B4—H4126.8 (7)B9—B12—B11109.10 (7)
B8—B4—B5107.75 (7)B9—B12—H12124.9 (8)
B8—B4—B960.15 (5)B10—B12—B1160.17 (6)
B9—B4—B3107.43 (7)B10—B12—H12126.1 (7)
B9—B4—H4128.3 (7)B11—B12—H12120.0 (7)
C1—B5—B458.91 (5)Co2—C21—H21123.4 (9)
C1—B5—H5119.5 (8)C22—C21—Co269.57 (5)
C1—B5—B658.54 (5)C22—C21—H21126.1 (9)
C1—B5—B9105.77 (7)C22—C21—C25107.49 (9)
C1—B5—B10104.93 (7)C25—C21—Co269.55 (5)
B4—B5—H5121.5 (8)C25—C21—H21126.3 (9)
B4—B5—B6108.19 (6)Co2—C22—H22124.7 (9)
B4—B5—B10108.59 (7)C21—C22—Co269.85 (5)
B6—B5—H5117.6 (8)C21—C22—H22125.9 (8)
B9—B5—B460.46 (5)C21—C22—C23108.15 (9)
B9—B5—H5126.8 (8)C23—C22—Co270.51 (5)
B9—B5—B6109.05 (7)C23—C22—H22125.9 (8)
B9—B5—B1060.70 (6)Co2—C23—H23124.0 (9)
B10—B5—H5124.7 (8)C22—C23—Co268.84 (5)
B10—B5—B660.08 (5)C22—C23—H23124.7 (8)
C1—B6—Co264.76 (4)C24—C23—Co270.30 (5)
C1—B6—B558.16 (5)C24—C23—C22108.20 (9)
C1—B6—H6123.0 (7)C24—C23—H23127.1 (8)
C1—B6—B10104.23 (6)Co2—C24—H24125.5 (8)
C1—B6—B11104.58 (6)C23—C24—Co269.81 (5)
Co2—B6—H6114.0 (7)C23—C24—H24126.1 (8)
B5—B6—Co2116.96 (6)C23—C24—C25107.76 (9)
B5—B6—H6117.9 (7)C25—C24—Co268.72 (5)
B5—B6—B11106.78 (6)C25—C24—H24126.1 (8)
B10—B6—Co2116.17 (6)Co2—C25—H25123.6 (9)
B10—B6—B559.56 (5)C21—C25—Co269.74 (6)
B10—B6—H6121.7 (7)C21—C25—C24108.38 (9)
B10—B6—B1159.40 (6)C21—C25—H25125.6 (9)
B11—B6—Co263.68 (4)C24—C25—Co270.79 (5)
B11—B6—H6126.5 (7)C24—C25—H25126.0 (9)
C1—B3—B4—B534.27 (6)B5—C1—B4—B939.12 (6)
C1—B3—B4—B8135.28 (7)B5—C1—B6—Co2151.95 (5)
C1—B3—B4—B996.95 (7)B5—C1—B6—B1039.40 (6)
C1—B3—C7—Co254.37 (5)B5—C1—B6—B11100.94 (7)
C1—B3—C7—B899.40 (7)B5—B4—B8—B399.82 (7)
C1—B3—C7—B117.86 (9)B5—B4—B8—C761.25 (8)
C1—B3—C7—B1262.05 (8)B5—B4—B8—B937.17 (6)
C1—B3—B8—B438.37 (6)B5—B4—B8—B120.18 (9)
C1—B3—B8—C797.03 (6)B5—B4—B9—B8138.14 (7)
C1—B3—B8—B90.14 (8)B5—B4—B9—B1037.75 (6)
C1—B3—B8—B1263.05 (8)B5—B4—B9—B12101.17 (7)
C1—B4—B5—B632.89 (6)B5—B6—B10—B936.47 (6)
C1—B4—B5—B9134.94 (7)B5—B6—B10—B11137.44 (7)
C1—B4—B5—B1096.58 (7)B5—B6—B10—B1299.35 (8)
C1—B4—B8—B338.61 (6)B5—B6—B11—Co2112.27 (6)
C1—B4—B8—C70.04 (8)B5—B6—B11—C760.65 (8)
C1—B4—B8—B998.38 (7)B5—B6—B11—B1037.52 (6)
C1—B4—B8—B1261.39 (8)B5—B6—B11—B120.10 (9)
C1—B4—B9—B538.58 (6)B5—B9—B10—B636.89 (6)
C1—B4—B9—B899.56 (7)B5—B9—B10—B11101.87 (7)
C1—B4—B9—B100.84 (8)B5—B9—B10—B12138.51 (7)
C1—B4—B9—B1262.58 (8)B5—B9—B12—C761.28 (8)
C1—B5—B6—Co228.50 (5)B5—B9—B12—B8100.24 (7)
C1—B5—B6—B10134.47 (7)B5—B9—B12—B1037.11 (7)
C1—B5—B6—B1197.02 (7)B5—B9—B12—B110.15 (9)
C1—B5—B9—B439.04 (6)B5—B10—B11—Co28.27 (9)
C1—B5—B9—B81.90 (9)B5—B10—B11—B638.43 (6)
C1—B5—B9—B1098.54 (7)B5—B10—B11—C760.43 (8)
C1—B5—B9—B1261.34 (8)B5—B10—B11—B1299.25 (7)
C1—B5—B10—B639.05 (6)B5—B10—B12—C763.48 (8)
C1—B5—B10—B999.95 (7)B5—B10—B12—B81.80 (9)
C1—B5—B10—B110.15 (9)B5—B10—B12—B936.63 (6)
C1—B5—B10—B1263.38 (8)B5—B10—B12—B11102.46 (7)
C1—B6—B10—B538.72 (6)B6—C1—B3—Co246.53 (5)
C1—B6—B10—B92.24 (8)B6—C1—B3—B4107.52 (7)
C1—B6—B10—B1198.73 (7)B6—C1—B3—C77.87 (8)
C1—B6—B10—B1260.63 (8)B6—C1—B3—B868.59 (8)
C1—B6—B11—Co251.67 (5)B6—C1—B4—B3104.16 (7)
C1—B6—B11—C70.05 (8)B6—C1—B4—B536.66 (7)
C1—B6—B11—B1098.13 (7)B6—C1—B4—B864.99 (8)
C1—B6—B11—B1260.70 (8)B6—C1—B4—B92.46 (9)
Co2—C1—B3—B4154.05 (5)B6—C1—B5—B4142.78 (7)
Co2—C1—B3—C754.41 (5)B6—C1—B5—B9103.00 (7)
Co2—C1—B3—B8115.12 (6)B6—C1—B5—B1039.80 (6)
Co2—C1—B4—B327.83 (6)B6—B5—B9—B4100.60 (7)
Co2—C1—B4—B5112.99 (7)B6—B5—B9—B863.46 (9)
Co2—C1—B4—B811.35 (9)B6—B5—B9—B1036.98 (6)
Co2—C1—B4—B973.87 (8)B6—B5—B9—B120.22 (9)
Co2—C1—B5—B4112.15 (7)B6—B5—B10—B9139.00 (7)
Co2—C1—B5—B630.63 (6)B6—B5—B10—B1138.90 (6)
Co2—C1—B5—B972.37 (8)B6—B5—B10—B12102.43 (7)
Co2—C1—B5—B109.17 (9)B6—B10—B11—Co230.16 (6)
Co2—C1—B6—B5151.95 (5)B6—B10—B11—C798.86 (7)
Co2—C1—B6—B10112.55 (6)B6—B10—B11—B12137.68 (7)
Co2—C1—B6—B1151.02 (5)B6—B10—B12—C70.31 (9)
Co2—B3—B4—C126.93 (6)B6—B10—B12—B861.99 (9)
Co2—B3—B4—B57.34 (9)B6—B10—B12—B9100.42 (7)
Co2—B3—B4—B8108.35 (7)B6—B10—B12—B1138.67 (7)
Co2—B3—B4—B970.02 (8)B6—B11—B12—C797.26 (7)
Co2—B3—C7—B8153.77 (5)B6—B11—B12—B864.15 (8)
Co2—B3—C7—B1146.51 (6)B6—B11—B12—B90.03 (9)
Co2—B3—C7—B12116.42 (6)B6—B11—B12—B1037.18 (6)
Co2—B3—B8—B4108.13 (7)C7—B3—B4—C196.86 (6)
Co2—B3—B8—C727.27 (6)C7—B3—B4—B562.58 (8)
Co2—B3—B8—B969.62 (8)C7—B3—B4—B838.42 (6)
Co2—B3—B8—B126.72 (9)C7—B3—B4—B90.09 (8)
Co2—B6—B10—B5107.28 (7)C7—B3—B8—B4135.40 (7)
Co2—B6—B10—B970.81 (8)C7—B3—B8—B996.90 (7)
Co2—B6—B10—B1130.16 (6)C7—B3—B8—B1233.99 (6)
Co2—B6—B10—B127.93 (9)C7—B8—B9—B499.95 (7)
Co2—B6—B11—C751.62 (5)C7—B8—B9—B562.64 (8)
Co2—B6—B11—B10149.80 (6)C7—B8—B9—B100.52 (8)
Co2—B6—B11—B12112.37 (6)C7—B8—B9—B1238.55 (6)
Co2—C7—B8—B328.14 (6)C7—B8—B12—B9135.08 (7)
Co2—C7—B8—B411.27 (9)C7—B8—B12—B1096.60 (7)
Co2—C7—B8—B974.02 (7)C7—B8—B12—B1132.89 (6)
Co2—C7—B8—B12113.11 (7)C7—B11—B12—B833.11 (6)
Co2—C7—B11—B650.99 (5)C7—B11—B12—B997.29 (7)
Co2—C7—B11—B10112.37 (6)C7—B11—B12—B10134.44 (7)
Co2—C7—B11—B12151.92 (6)B8—B3—B4—C1135.28 (7)
Co2—C7—B12—B8111.94 (7)B8—B3—B4—B5101.00 (7)
Co2—C7—B12—B972.23 (8)B8—B3—B4—B938.33 (6)
Co2—C7—B12—B109.12 (9)B8—B3—C7—Co2153.77 (5)
Co2—C7—B12—B1130.73 (6)B8—B3—C7—B11107.26 (7)
Co2—B11—B12—C728.58 (6)B8—B3—C7—B1237.35 (7)
Co2—B11—B12—B84.53 (9)B8—B4—B5—C197.52 (7)
Co2—B11—B12—B968.71 (8)B8—B4—B5—B664.63 (8)
Co2—B11—B12—B10105.86 (7)B8—B4—B5—B937.42 (6)
Co2—C21—C22—C2360.38 (6)B8—B4—B5—B100.95 (9)
Co2—C21—C25—C2460.51 (6)B8—B4—B9—B5138.14 (7)
Co2—C22—C23—C2459.49 (6)B8—B4—B9—B10100.39 (7)
Co2—C23—C24—C2558.41 (6)B8—B4—B9—B1236.98 (6)
Co2—C24—C25—C2159.85 (6)B8—C7—B11—Co2115.47 (6)
B3—C1—B4—B5140.82 (7)B8—C7—B11—B664.48 (8)
B3—C1—B4—B839.18 (6)B8—C7—B11—B103.10 (9)
B3—C1—B4—B9101.70 (7)B8—C7—B11—B1236.45 (7)
B3—C1—B5—B437.85 (7)B8—C7—B12—B939.70 (6)
B3—C1—B5—B6104.93 (7)B8—C7—B12—B10102.82 (7)
B3—C1—B5—B91.93 (9)B8—C7—B12—B11142.67 (7)
B3—C1—B5—B1065.12 (8)B8—B9—B10—B5100.59 (7)
B3—C1—B6—Co245.97 (5)B8—B9—B10—B663.70 (8)
B3—C1—B6—B5105.98 (7)B8—B9—B10—B111.27 (9)
B3—C1—B6—B1066.57 (8)B8—B9—B10—B1237.92 (6)
B3—C1—B6—B115.04 (8)B8—B9—B12—C738.96 (6)
B3—B4—B5—C134.39 (6)B8—B9—B12—B10137.34 (7)
B3—B4—B5—B61.50 (9)B8—B9—B12—B11100.39 (7)
B3—B4—B5—B9100.55 (7)B9—B4—B5—C1134.94 (7)
B3—B4—B5—B1062.18 (8)B9—B4—B5—B6102.05 (7)
B3—B4—B8—C738.57 (6)B9—B4—B5—B1038.37 (6)
B3—B4—B8—B9136.98 (7)B9—B4—B8—B3136.98 (7)
B3—B4—B8—B12100.00 (7)B9—B4—B8—C798.42 (7)
B3—B4—B9—B599.91 (7)B9—B4—B8—B1236.98 (6)
B3—B4—B9—B838.23 (6)B9—B5—B6—C197.22 (7)
B3—B4—B9—B1062.16 (8)B9—B5—B6—Co268.72 (8)
B3—B4—B9—B121.25 (9)B9—B5—B6—B1037.25 (6)
B3—C7—B8—B439.41 (6)B9—B5—B6—B110.20 (9)
B3—C7—B8—B9102.16 (7)B9—B5—B10—B6139.00 (7)
B3—C7—B8—B12141.25 (7)B9—B5—B10—B11100.10 (7)
B3—C7—B11—Co245.99 (6)B9—B5—B10—B1236.57 (7)
B3—C7—B11—B65.00 (9)B9—B8—B12—C7135.08 (7)
B3—C7—B11—B1066.38 (8)B9—B8—B12—B1038.49 (6)
B3—C7—B11—B12105.93 (7)B9—B8—B12—B11102.19 (7)
B3—C7—B12—B837.40 (6)B9—B10—B11—Co271.24 (8)
B3—C7—B12—B92.31 (9)B9—B10—B11—B6101.40 (7)
B3—C7—B12—B1065.42 (8)B9—B10—B11—C72.54 (8)
B3—C7—B12—B11105.27 (7)B9—B10—B11—B1236.28 (6)
B3—B8—B9—B438.59 (6)B9—B10—B12—C7100.11 (7)
B3—B8—B9—B51.27 (9)B9—B10—B12—B838.43 (6)
B3—B8—B9—B1061.89 (8)B9—B10—B12—B11139.09 (7)
B3—B8—B9—B1299.92 (7)B10—B5—B6—C1134.47 (7)
B3—B8—B12—C734.05 (6)B10—B5—B6—Co2105.97 (7)
B3—B8—B12—B9101.03 (7)B10—B5—B6—B1137.45 (6)
B3—B8—B12—B1062.55 (8)B10—B5—B9—B4137.58 (7)
B3—B8—B12—B111.16 (9)B10—B5—B9—B8100.44 (7)
B4—C1—B3—Co2154.05 (5)B10—B5—B9—B1237.20 (7)
B4—C1—B3—C799.65 (7)B10—B6—B11—Co2149.80 (6)
B4—C1—B3—B838.93 (6)B10—B6—B11—C798.17 (7)
B4—C1—B5—B6142.78 (7)B10—B6—B11—B1237.42 (6)
B4—C1—B5—B939.78 (6)B10—B9—B12—C798.38 (7)
B4—C1—B5—B10102.98 (7)B10—B9—B12—B8137.34 (7)
B4—C1—B6—Co2115.54 (6)B10—B9—B12—B1136.95 (6)
B4—C1—B6—B536.41 (6)B10—B11—B12—C7134.44 (7)
B4—C1—B6—B103.00 (9)B10—B11—B12—B8101.33 (7)
B4—C1—B6—B1164.53 (8)B10—B11—B12—B937.15 (7)
B4—B3—C7—Co2114.90 (6)B11—B6—B10—B5137.44 (7)
B4—B3—C7—B838.87 (6)B11—B6—B10—B9100.97 (7)
B4—B3—C7—B1168.39 (8)B11—B6—B10—B1238.10 (7)
B4—B3—C7—B121.52 (9)B11—C7—B8—B3104.49 (7)
B4—B3—B8—C7135.40 (7)B11—C7—B8—B465.08 (8)
B4—B3—B8—B938.51 (6)B11—C7—B8—B92.33 (9)
B4—B3—B8—B12101.41 (7)B11—C7—B8—B1236.76 (7)
B4—B5—B6—C133.04 (6)B11—C7—B12—B8142.67 (7)
B4—B5—B6—Co24.54 (9)B11—C7—B12—B9102.96 (7)
B4—B5—B6—B10101.43 (7)B11—C7—B12—B1039.85 (6)
B4—B5—B6—B1163.98 (8)B11—B10—B12—C738.98 (6)
B4—B5—B9—B837.14 (6)B11—B10—B12—B8100.66 (7)
B4—B5—B9—B10137.58 (7)B11—B10—B12—B9139.09 (7)
B4—B5—B9—B12100.38 (7)B12—C7—B8—B3141.25 (7)
B4—B5—B10—B6100.74 (7)B12—C7—B8—B4101.85 (7)
B4—B5—B10—B938.26 (6)B12—C7—B8—B939.10 (6)
B4—B5—B10—B1161.84 (8)B12—C7—B11—Co2151.92 (6)
B4—B5—B10—B121.69 (9)B12—C7—B11—B6100.93 (7)
B4—B8—B9—B537.31 (6)B12—C7—B11—B1039.55 (6)
B4—B8—B9—B10100.47 (7)B12—B8—B9—B4138.51 (7)
B4—B8—B9—B12138.51 (7)B12—B8—B9—B5101.19 (8)
B4—B8—B12—C797.83 (7)B12—B8—B9—B1038.03 (6)
B4—B8—B12—B937.25 (6)B12—B9—B10—B5138.51 (7)
B4—B8—B12—B101.23 (9)B12—B9—B10—B6101.62 (7)
B4—B8—B12—B1164.94 (8)B12—B9—B10—B1136.64 (6)
B4—B9—B10—B537.78 (6)B12—B10—B11—Co2107.52 (7)
B4—B9—B10—B60.89 (9)B12—B10—B11—B6137.68 (7)
B4—B9—B10—B1164.08 (8)B12—B10—B11—C738.82 (6)
B4—B9—B10—B12100.73 (7)C21—C22—C23—Co259.97 (6)
B4—B9—B12—C72.11 (9)C21—C22—C23—C240.48 (10)
B4—B9—B12—B836.85 (6)C22—C21—C25—Co259.46 (7)
B4—B9—B12—B10100.49 (7)C22—C21—C25—C241.05 (10)
B4—B9—B12—B1163.54 (8)C22—C23—C24—Co258.58 (6)
B5—C1—B3—Co2116.26 (6)C22—C23—C24—C250.17 (10)
B5—C1—B3—B437.79 (7)C23—C24—C25—Co259.09 (6)
B5—C1—B3—C761.85 (8)C23—C24—C25—C210.76 (10)
B5—C1—B3—B81.13 (9)C25—C21—C22—Co259.44 (6)
B5—C1—B4—B3140.82 (7)C25—C21—C22—C230.94 (10)
B5—C1—B4—B8101.65 (7)
Selected bond lengths (Å) top
C1—Co22.0556 (8)Co2—C212.0574 (9)
Co2—B32.0471 (9)Co2—C222.0536 (9)
Co2—B62.0762 (9)Co2—C232.0759 (9)
Co2—C72.0539 (8)Co2—C242.0823 (9)
Co2—B112.0746 (10)Co2—C252.0548 (9)
 

Acknowledgements

The authors thank the EPSRC for support of WYM (grant EP/I031545/1).

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ISSN: 2056-9890
Volume 71| Part 7| July 2015| Pages m141-m142
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