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

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ISSN: 2056-9890

(2,2′-Bipyrid­yl-κ2N,N′)bis­­(η5-penta­methyl­cyclo­penta­dien­yl)barium

aChemistry Department and Chemical Sciences Division of Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720, USA
*Correspondence e-mail: SSrozenel@lbl.gov

(Received 29 April 2013; accepted 20 June 2013; online 3 July 2013)

In the title compound, [Ba(C10H15)2(C10H8N2)], the Ba—N distances are 2.798 (3) and 2.886 (3) Å, and the Cp ring centroid distances to Ba2+ are 2.7291 (7) and 2.7192 (9) Å. The angle between the N atoms in the bypyridine ligand and the metal ion is 56.80 (8)° and the N—C—C—N torsion angle in the bi­pyridine ligand is 1.7 (4)°. The bi­pyridine ligand is almost planar, the dihedral angle formed by the intersection of the planes defined by the pyridyl rings being 3.04 (19)°, and the angle between the plane defined by the Ba2+ ion and the two bipyridyl N atoms and the plane defined by the 12 atoms of the bi­pyridine ligand is 10.2 (3)°. The average Ba—N and Ba—centroid distances are 0.16 and 0.14 Å longer, respectively, than the equivalent distances in the isotypic strontium compound [Kazhdan et al. (2008[Kazhdan, D., Hu, Y.-J., Kokai, A., Levi, Z. & Rozenel, S. (2008). Acta Cryst. E64, m1134.]). Acta Cryst. E64, m1134]. This difference is in accord with the difference between the ionic radii of 0.16 Å suggested by Shannon [Acta Cryst. (1976[Shannon, R. D. (1976). Acta Cryst. A32, 751-767.]), A32, 751–767].

Related literature

For the isotypic strontium compound, see: Kazhdan et al. (2008[Kazhdan, D., Hu, Y.-J., Kokai, A., Levi, Z. & Rozenel, S. (2008). Acta Cryst. E64, m1134.]). For ionic radii, see: Shannon (1976[Shannon, R. D. (1976). Acta Cryst. A32, 751-767.]). For the synthesis and related molecules, see: Schultz et al. (2002[Schultz, M., Boncella, J. M., Berg, D. J., Tilley, T. D. & Andersen, R. A. (2002). Organometallics, 21, 460-472.]); Burns & Andersen (1987[Burns, C. J. & Andersen, R. A. (1987). J. Am. Chem. Soc. 109, 915-917.]).

[Scheme 1]

Experimental

Crystal data
  • [Ba(C10H15)2(C10H8N2)]

  • Mr = 563.96

  • Orthorhombic, P b c a

  • a = 15.551 (7) Å

  • b = 17.022 (7) Å

  • c = 20.865 (9) Å

  • V = 5523 (4) Å3

  • Z = 8

  • Mo Kα radiation

  • μ = 1.46 mm−1

  • T = 173 K

  • 0.18 × 0.15 × 0.12 mm

Data collection
  • Bruker SMART 1000 CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]) Tmin = 0.780, Tmax = 0.845

  • 23745 measured reflections

  • 5034 independent reflections

  • 3985 reflections with I > 2σ(I)

  • Rint = 0.031

Refinement
  • R[F2 > 2σ(F2)] = 0.028

  • wR(F2) = 0.071

  • S = 1.07

  • 5034 reflections

  • 308 parameters

  • H-atom parameters constrained

  • Δρmax = 0.86 e Å−3

  • Δρmin = −0.53 e Å−3

Data collection: APEX2 (Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999[Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: ORTEP-32 (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).

Supporting information


Comment top

The title compound, [Ba(C10H15)2(C10H8N2)], was crystallized from diethyl ether. The bipyridine ligand is almost planar, and the Ba - Cp ring centroid distances are 2.7276 (6) and 2.7176 (5) Å.

Related literature top

For the isomorphous strontium complex, see: Kazhdan et al. (2008). For literature on metal radii, see: Shannon (1976). For literature [on what subject?], see: Schultz et al. (2002); Burns & Andersen (1987).

Experimental top

(η5-C5Me5)2Ba(bipy) was prepared according to literature procedures (Burns & Andersen, 1987).

Refinement top

All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were fixed based on the expected geometry of the carbon atoms to which they were attached and refined isotropically.

Computing details top

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-32 (Farrugia, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012).

Figures top
[Figure 1] Fig. 1. Top view of the structure of (η5-C5Me5)2Ba(bipy), displacement ellipsoids drawn at the 50% probability level. Hydrogen atoms have been removed for clarity.
[Figure 2] Fig. 2. Side view of the structure of (η5-C5Me5)2Ba(bipy), displacement ellipsoids drawn at the 50% probability level. Hydrogen atoms have been removed for clarity.
(2,2'-Bipyridyl-κ2N,N')bis(η5-pentamethylcyclopentadienyl)barium top
Crystal data top
[Ba(C10H15)2(C10H8N2)]F(000) = 2304
Mr = 563.96Dx = 1.356 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 5551 reflections
a = 15.551 (7) Åθ = 3.4–26.3°
b = 17.022 (7) ŵ = 1.46 mm1
c = 20.865 (9) ÅT = 173 K
V = 5523 (4) Å3Block, red
Z = 80.18 × 0.15 × 0.12 mm
Data collection top
Bruker SMART 1000 CCD
diffractometer
5034 independent reflections
Radiation source: fine-focus sealed tube3985 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
Detector resolution: 8.192 pixels mm-1θmax = 25.5°, θmin = 2.9°
ϕ and ω scansh = 1818
Absorption correction: multi-scan
(SADABS; Bruker, 2009)
k = 2020
Tmin = 0.780, Tmax = 0.845l = 1724
23745 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.071H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0287P)2 + 6.1469P]
where P = (Fo2 + 2Fc2)/3
5034 reflections(Δ/σ)max = 0.010
308 parametersΔρmax = 0.86 e Å3
0 restraintsΔρmin = 0.53 e Å3
Crystal data top
[Ba(C10H15)2(C10H8N2)]V = 5523 (4) Å3
Mr = 563.96Z = 8
Orthorhombic, PbcaMo Kα radiation
a = 15.551 (7) ŵ = 1.46 mm1
b = 17.022 (7) ÅT = 173 K
c = 20.865 (9) Å0.18 × 0.15 × 0.12 mm
Data collection top
Bruker SMART 1000 CCD
diffractometer
5034 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2009)
3985 reflections with I > 2σ(I)
Tmin = 0.780, Tmax = 0.845Rint = 0.031
23745 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0280 restraints
wR(F2) = 0.071H-atom parameters constrained
S = 1.07Δρmax = 0.86 e Å3
5034 reflectionsΔρmin = 0.53 e Å3
308 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.

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)
C10.4978 (2)0.30885 (18)0.22445 (15)0.0418 (8)
C20.5648 (2)0.36266 (18)0.23698 (15)0.0417 (8)
C30.5635 (2)0.42066 (17)0.18837 (16)0.0409 (7)
C40.4960 (2)0.40159 (19)0.14601 (15)0.0407 (7)
C50.4554 (2)0.33260 (19)0.16825 (16)0.0419 (8)
C60.78796 (18)0.24407 (16)0.04669 (14)0.0317 (6)
C70.79262 (18)0.32616 (16)0.05867 (14)0.0333 (7)
C80.72765 (19)0.36359 (16)0.02191 (14)0.0326 (6)
C90.68230 (19)0.30502 (17)0.01217 (14)0.0327 (6)
C100.71974 (19)0.23139 (15)0.00309 (14)0.0311 (6)
C110.4747 (3)0.2379 (2)0.26515 (18)0.0642 (11)
H11A0.42510.25060.29220.096*
H11B0.52370.22380.29230.096*
H11C0.46030.19360.23720.096*
C120.6305 (3)0.3565 (3)0.28959 (19)0.0721 (13)
H12A0.67520.31900.27710.108*
H12B0.60250.33850.32900.108*
H12C0.65650.40820.29700.108*
C130.6215 (3)0.4914 (2)0.1844 (2)0.0668 (11)
H13A0.60780.52770.21930.100*
H13B0.61280.51780.14310.100*
H13C0.68150.47460.18810.100*
C140.4690 (3)0.4481 (2)0.08722 (18)0.0653 (11)
H14A0.48910.42110.04850.098*
H14B0.49430.50070.08910.098*
H14C0.40620.45230.08610.098*
C150.3765 (2)0.2935 (3)0.1398 (2)0.0687 (12)
H15A0.32460.31750.15790.103*
H15B0.37730.23730.15000.103*
H15C0.37670.30050.09320.103*
C160.8454 (2)0.1815 (2)0.07456 (17)0.0470 (8)
H16A0.81670.15690.11130.071*
H16B0.89960.20520.08860.071*
H16C0.85710.14150.04190.071*
C170.8543 (2)0.3654 (2)0.10407 (18)0.0520 (9)
H17A0.83800.35310.14830.078*
H17B0.85230.42240.09760.078*
H17C0.91270.34630.09590.078*
C180.7119 (2)0.45083 (16)0.01636 (18)0.0479 (8)
H18A0.72870.46880.02650.072*
H18B0.74610.47860.04870.072*
H18C0.65070.46180.02320.072*
C190.6090 (2)0.3185 (2)0.05808 (17)0.0504 (9)
H19A0.58070.36830.04780.076*
H19B0.56750.27540.05430.076*
H19C0.63120.32040.10200.076*
C200.6929 (2)0.15298 (18)0.02421 (16)0.0457 (8)
H20A0.73200.13830.05910.069*
H20B0.63410.15670.04080.069*
H20C0.69520.11300.00950.069*
C210.7247 (2)0.14929 (18)0.25075 (18)0.0475 (8)
H210.76200.19350.25060.057*
C220.7349 (2)0.0947 (2)0.29891 (17)0.0529 (9)
H220.77680.10160.33160.063*
C230.6819 (2)0.0298 (2)0.29790 (17)0.0540 (9)
H230.68750.00970.32980.065*
C240.62104 (19)0.02243 (19)0.25046 (16)0.0426 (8)
H240.58430.02210.24940.051*
C250.61375 (18)0.08083 (16)0.20406 (14)0.0312 (6)
C260.54750 (18)0.07718 (15)0.15242 (14)0.0298 (6)
C270.4904 (2)0.01508 (18)0.14691 (16)0.0420 (8)
H270.49320.02780.17600.050*
C280.4295 (2)0.0158 (2)0.09888 (18)0.0526 (9)
H280.39040.02670.09450.063*
C290.4257 (2)0.0782 (2)0.05747 (17)0.0541 (9)
H290.38410.08020.02420.065*
C300.4842 (2)0.1377 (2)0.06586 (17)0.0516 (9)
H300.48190.18110.03730.062*
CT010.74200.29400.02360.010*0.00
CT020.51550.36530.19280.010*0.00
N10.66595 (16)0.14438 (13)0.20414 (13)0.0372 (6)
N20.54426 (17)0.13841 (14)0.11168 (12)0.0404 (6)
Ba10.633367 (11)0.280277 (9)0.125109 (8)0.03061 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.047 (2)0.0410 (17)0.0373 (18)0.0105 (15)0.0158 (15)0.0015 (14)
C20.051 (2)0.0445 (17)0.0300 (17)0.0157 (15)0.0014 (14)0.0079 (14)
C30.0455 (19)0.0339 (16)0.0433 (19)0.0075 (13)0.0039 (15)0.0039 (13)
C40.0402 (19)0.0460 (18)0.0359 (17)0.0180 (14)0.0048 (14)0.0030 (14)
C50.0315 (17)0.0503 (19)0.0438 (19)0.0073 (14)0.0071 (14)0.0022 (15)
C60.0295 (16)0.0305 (14)0.0351 (17)0.0027 (11)0.0058 (13)0.0011 (12)
C70.0294 (16)0.0341 (16)0.0363 (16)0.0059 (12)0.0038 (13)0.0040 (12)
C80.0343 (16)0.0278 (14)0.0355 (16)0.0017 (12)0.0065 (13)0.0078 (12)
C90.0337 (17)0.0328 (15)0.0314 (16)0.0006 (12)0.0001 (13)0.0067 (12)
C100.0369 (17)0.0281 (15)0.0282 (15)0.0020 (12)0.0046 (13)0.0021 (11)
C110.082 (3)0.057 (2)0.054 (2)0.013 (2)0.036 (2)0.0120 (18)
C120.091 (3)0.075 (3)0.051 (2)0.034 (2)0.027 (2)0.023 (2)
C130.073 (3)0.045 (2)0.083 (3)0.0079 (18)0.006 (2)0.016 (2)
C140.072 (3)0.075 (3)0.049 (2)0.034 (2)0.005 (2)0.017 (2)
C150.032 (2)0.088 (3)0.086 (3)0.0001 (18)0.0002 (19)0.008 (2)
C160.044 (2)0.0462 (19)0.051 (2)0.0145 (15)0.0002 (16)0.0049 (16)
C170.049 (2)0.053 (2)0.054 (2)0.0131 (16)0.0090 (17)0.0005 (17)
C180.051 (2)0.0289 (16)0.064 (2)0.0023 (14)0.0065 (18)0.0097 (15)
C190.052 (2)0.053 (2)0.047 (2)0.0005 (16)0.0112 (17)0.0110 (16)
C200.059 (2)0.0347 (17)0.0432 (19)0.0018 (15)0.0013 (16)0.0104 (14)
C210.0352 (18)0.0417 (18)0.066 (2)0.0017 (14)0.0103 (17)0.0020 (16)
C220.040 (2)0.067 (2)0.052 (2)0.0073 (17)0.0116 (17)0.0016 (18)
C230.049 (2)0.062 (2)0.051 (2)0.0083 (18)0.0001 (18)0.0205 (18)
C240.0371 (18)0.0413 (18)0.049 (2)0.0010 (13)0.0009 (15)0.0110 (15)
C250.0272 (15)0.0309 (15)0.0355 (16)0.0026 (11)0.0062 (12)0.0004 (12)
C260.0285 (15)0.0265 (14)0.0344 (16)0.0010 (11)0.0050 (12)0.0004 (12)
C270.045 (2)0.0350 (17)0.0456 (19)0.0072 (14)0.0021 (15)0.0032 (14)
C280.053 (2)0.049 (2)0.055 (2)0.0185 (16)0.0082 (18)0.0024 (17)
C290.050 (2)0.068 (2)0.044 (2)0.0118 (18)0.0131 (17)0.0016 (17)
C300.059 (2)0.049 (2)0.046 (2)0.0084 (17)0.0114 (18)0.0123 (16)
N10.0302 (14)0.0326 (13)0.0487 (16)0.0001 (10)0.0022 (12)0.0021 (11)
N20.0420 (16)0.0378 (14)0.0413 (16)0.0078 (11)0.0026 (12)0.0075 (11)
Ba10.03427 (11)0.02186 (10)0.03571 (11)0.00059 (6)0.00936 (7)0.00253 (7)
Geometric parameters (Å, º) top
C1—CT021.197 (3)C13—H13C0.9800
C1—C51.404 (4)C14—H14A0.9800
C1—C21.412 (5)C14—H14B0.9800
C1—C111.519 (4)C14—H14C0.9800
C1—Ba12.996 (3)C15—H15A0.9800
C2—CT021.200 (3)C15—H15B0.9800
C2—C31.416 (4)C15—H15C0.9800
C2—C121.502 (5)C16—H16A0.9800
C2—Ba12.924 (3)C16—H16B0.9800
C3—CT021.206 (3)C16—H16C0.9800
C3—C41.409 (5)C17—H17A0.9800
C3—C131.506 (5)C17—H17B0.9800
C3—Ba12.938 (3)C17—H17C0.9800
C4—CT021.195 (3)C18—H18A0.9800
C4—C51.412 (5)C18—H18B0.9800
C4—C141.519 (4)C18—H18C0.9800
C4—Ba13.003 (3)C19—H19A0.9800
C5—CT021.202 (3)C19—H19B0.9800
C5—C151.517 (5)C19—H19C0.9800
C5—Ba13.043 (3)C20—H20A0.9800
C6—CT011.210 (3)C20—H20B0.9800
C6—C101.414 (4)C20—H20C0.9800
C6—C71.421 (4)C21—N11.337 (4)
C6—C161.507 (4)C21—C221.377 (5)
C6—Ba12.973 (3)C21—H210.9500
C7—CT011.205 (3)C22—C231.379 (5)
C7—C81.419 (4)C22—H220.9500
C7—C171.504 (4)C23—C241.375 (5)
C7—Ba12.944 (3)C23—H230.9500
C8—CT011.205 (3)C24—C251.392 (4)
C8—C91.413 (4)C24—H240.9500
C8—C181.509 (4)C25—N11.353 (4)
C8—Ba12.966 (3)C25—C261.492 (4)
C9—CT011.207 (3)C26—N21.346 (4)
C9—C101.418 (4)C26—C271.385 (4)
C9—C191.506 (4)C27—C281.379 (5)
C9—Ba12.994 (3)C27—H270.9500
C10—CT011.201 (3)C28—C291.370 (5)
C10—C201.510 (4)C28—H280.9500
C10—Ba12.996 (3)C29—C301.373 (5)
C11—H11A0.9800C29—H290.9500
C11—H11B0.9800C30—N21.336 (4)
C11—H11C0.9800C30—H300.9500
C12—H12A0.9800CT01—Ba12.7192 (9)
C12—H12B0.9800CT02—Ba12.7291 (7)
C12—H12C0.9800N1—Ba12.886 (3)
C13—H13A0.9800N2—Ba12.798 (3)
C13—H13B0.9800
CT02—C1—C554.32 (19)H18A—C18—H18C109.5
CT02—C1—C254.00 (19)H18B—C18—H18C109.5
C5—C1—C2108.3 (3)C9—C19—H19A109.5
CT02—C1—C11179.3 (3)C9—C19—H19B109.5
C5—C1—C11125.7 (3)H19A—C19—H19B109.5
C2—C1—C11125.9 (3)C9—C19—H19C109.5
CT02—C1—Ba165.62 (13)H19A—C19—H19C109.5
C5—C1—Ba178.42 (17)H19B—C19—H19C109.5
C2—C1—Ba173.38 (17)C10—C20—H20A109.5
C11—C1—Ba1115.1 (2)C10—C20—H20B109.5
CT02—C2—C153.84 (19)H20A—C20—H20B109.5
CT02—C2—C354.13 (18)C10—C20—H20C109.5
C1—C2—C3108.0 (3)H20A—C20—H20C109.5
CT02—C2—C12176.4 (3)H20B—C20—H20C109.5
C1—C2—C12126.3 (3)N1—C21—C22124.6 (3)
C3—C2—C12125.6 (3)N1—C21—H21117.7
CT02—C2—Ba168.76 (13)C22—C21—H21117.7
C1—C2—Ba179.06 (17)C21—C22—C23117.4 (3)
C3—C2—Ba176.59 (17)C21—C22—H22121.3
C12—C2—Ba1107.6 (2)C23—C22—H22121.3
CT02—C3—C453.69 (19)C24—C23—C22119.7 (3)
CT02—C3—C253.76 (19)C24—C23—H23120.2
C4—C3—C2107.5 (3)C22—C23—H23120.2
CT02—C3—C13178.1 (3)C23—C24—C25119.4 (3)
C4—C3—C13126.5 (3)C23—C24—H24120.3
C2—C3—C13126.0 (3)C25—C24—H24120.3
CT02—C3—Ba168.13 (13)N1—C25—C24121.4 (3)
C4—C3—Ba178.84 (17)N1—C25—C26116.7 (2)
C2—C3—Ba175.46 (17)C24—C25—C26121.9 (3)
C13—C3—Ba1113.8 (2)N2—C26—C27121.0 (3)
CT02—C4—C354.40 (18)N2—C26—C25116.7 (2)
CT02—C4—C554.15 (19)C27—C26—C25122.3 (3)
C3—C4—C5108.5 (3)C28—C27—C26119.6 (3)
CT02—C4—C14178.6 (3)C28—C27—H27120.2
C3—C4—C14126.3 (3)C26—C27—H27120.2
C5—C4—C14125.1 (3)C29—C28—C27119.7 (3)
CT02—C4—Ba165.31 (13)C29—C28—H28120.1
C3—C4—Ba173.74 (17)C27—C28—H28120.1
C5—C4—Ba178.08 (17)C28—C29—C30117.5 (3)
C14—C4—Ba1116.0 (2)C28—C29—H29121.2
CT02—C5—C154.03 (19)C30—C29—H29121.2
CT02—C5—C453.69 (19)N2—C30—C29124.1 (3)
C1—C5—C4107.7 (3)N2—C30—H30117.9
CT02—C5—C15176.9 (3)C29—C30—H30117.9
C1—C5—C15125.4 (3)C10—CT01—C7143.9 (2)
C4—C5—C15126.7 (3)C10—CT01—C8143.9 (2)
CT02—C5—Ba163.57 (13)C7—CT01—C872.17 (19)
C1—C5—Ba174.70 (17)C10—CT01—C972.19 (19)
C4—C5—Ba174.93 (17)C7—CT01—C9143.89 (19)
C15—C5—Ba1119.4 (2)C8—CT01—C971.73 (19)
CT01—C6—C1053.77 (16)C10—CT01—C671.8 (2)
CT01—C6—C753.77 (17)C7—CT01—C672.1 (2)
C10—C6—C7107.5 (2)C8—CT01—C6144.3 (2)
CT01—C6—C16179.3 (3)C9—CT01—C6144.00 (19)
C10—C6—C16125.8 (3)C10—CT01—Ba191.25 (14)
C7—C6—C16126.7 (3)C7—CT01—Ba188.42 (14)
CT01—C6—Ba166.17 (12)C8—CT01—Ba189.57 (13)
C10—C6—Ba177.23 (17)C9—CT01—Ba190.97 (14)
C7—C6—Ba174.97 (16)C6—CT01—Ba189.80 (14)
C16—C6—Ba1114.4 (2)C4—CT02—C1143.8 (2)
CT01—C7—C853.93 (17)C4—CT02—C2144.0 (2)
CT01—C7—C654.13 (16)C1—CT02—C272.2 (2)
C8—C7—C6108.1 (2)C4—CT02—C572.2 (2)
CT01—C7—C17178.3 (3)C1—CT02—C571.7 (2)
C8—C7—C17126.5 (3)C2—CT02—C5143.8 (2)
C6—C7—C17125.4 (3)C4—CT02—C371.9 (2)
CT01—C7—Ba167.43 (12)C1—CT02—C3144.3 (2)
C8—C7—Ba176.98 (16)C2—CT02—C372.1 (2)
C6—C7—Ba177.24 (16)C5—CT02—C3144.1 (2)
C17—C7—Ba1111.0 (2)C4—CT02—Ba191.25 (14)
CT01—C8—C954.18 (16)C1—CT02—Ba190.83 (14)
CT01—C8—C753.90 (16)C2—CT02—Ba187.05 (14)
C9—C8—C7108.1 (2)C5—CT02—Ba193.21 (14)
CT01—C8—C18177.0 (3)C3—CT02—Ba187.67 (15)
C9—C8—C18125.1 (3)C21—N1—C25117.5 (3)
C7—C8—C18126.8 (3)C21—N1—Ba1119.04 (19)
CT01—C8—Ba166.46 (12)C25—N1—Ba1122.35 (19)
C9—C8—Ba177.37 (16)C30—N2—C26118.1 (3)
C7—C8—Ba175.23 (16)C30—N2—Ba1115.2 (2)
C18—C8—Ba1116.5 (2)C26—N2—Ba1125.91 (19)
CT01—C9—C854.09 (16)CT01—Ba1—CT02140.781 (16)
CT01—C9—C1053.71 (16)CT01—Ba1—N2107.71 (6)
C8—C9—C10107.8 (3)CT02—Ba1—N2100.18 (6)
CT01—C9—C19178.8 (3)CT01—Ba1—N1113.88 (5)
C8—C9—C19126.2 (3)CT02—Ba1—N1104.31 (6)
C10—C9—C19126.0 (3)N2—Ba1—N156.80 (8)
CT01—C9—Ba165.26 (12)CT01—Ba1—C2143.78 (7)
C8—C9—Ba175.20 (16)CT02—Ba1—C224.19 (6)
C10—C9—Ba176.42 (16)N2—Ba1—C2108.26 (9)
C19—C9—Ba1116.0 (2)N1—Ba1—C289.56 (8)
CT01—C10—C654.41 (16)CT01—Ba1—C3120.64 (7)
CT01—C10—C954.11 (16)CT02—Ba1—C324.20 (6)
C6—C10—C9108.5 (2)N2—Ba1—C3124.30 (9)
CT01—C10—C20178.6 (3)N1—Ba1—C3117.40 (9)
C6—C10—C20125.8 (3)C2—Ba1—C327.95 (8)
C9—C10—C20125.7 (3)CT01—Ba1—C724.15 (6)
CT01—C10—Ba165.13 (12)CT02—Ba1—C7131.92 (6)
C6—C10—Ba175.36 (16)N2—Ba1—C7126.76 (8)
C9—C10—Ba176.19 (16)N1—Ba1—C7109.51 (8)
C20—C10—Ba1116.24 (19)C2—Ba1—C7123.73 (9)
C1—C11—H11A109.5C3—Ba1—C7107.88 (9)
C1—C11—H11B109.5CT01—Ba1—C823.98 (5)
H11A—C11—H11B109.5CT02—Ba1—C8117.02 (6)
C1—C11—H11C109.5N2—Ba1—C8125.78 (8)
H11A—C11—H11C109.5N1—Ba1—C8135.34 (8)
H11B—C11—H11C109.5C2—Ba1—C8122.03 (9)
C2—C12—H12A109.5C3—Ba1—C896.90 (9)
C2—C12—H12B109.5C7—Ba1—C827.79 (8)
H12A—C12—H12B109.5CT01—Ba1—C624.03 (6)
C2—C12—H12C109.5CT02—Ba1—C6159.71 (6)
H12A—C12—H12C109.5N2—Ba1—C699.58 (8)
H12B—C12—H12C109.5N1—Ba1—C690.36 (8)
C3—C13—H13A109.5C2—Ba1—C6146.46 (9)
C3—C13—H13B109.5C3—Ba1—C6135.65 (9)
H13A—C13—H13B109.5C7—Ba1—C627.80 (8)
C3—C13—H13C109.5C8—Ba1—C645.56 (8)
H13A—C13—H13C109.5CT01—Ba1—C923.77 (6)
H13B—C13—H13C109.5CT02—Ba1—C9126.26 (6)
C4—C14—H14A109.5N2—Ba1—C998.71 (8)
C4—C14—H14B109.5N1—Ba1—C9127.95 (8)
H14A—C14—H14B109.5C2—Ba1—C9142.09 (8)
C4—C14—H14C109.5C3—Ba1—C9114.17 (9)
H14A—C14—H14C109.5C7—Ba1—C945.43 (8)
H14B—C14—H14C109.5C8—Ba1—C927.43 (8)
C5—C15—H15A109.5C6—Ba1—C945.33 (8)
C5—C15—H15B109.5CT01—Ba1—C1164.15 (6)
H15A—C15—H15B109.5CT02—Ba1—C123.56 (6)
C5—C15—H15C109.5N2—Ba1—C182.01 (9)
H15A—C15—H15C109.5N1—Ba1—C181.86 (8)
H15B—C15—H15C109.5C2—Ba1—C127.56 (9)
C6—C16—H16A109.5C3—Ba1—C145.32 (9)
C6—C16—H16B109.5C7—Ba1—C1151.01 (9)
H16A—C16—H16B109.5C8—Ba1—C1140.57 (8)
C6—C16—H16C109.5C6—Ba1—C1169.57 (9)
H16A—C16—H16C109.5C9—Ba1—C1144.88 (8)
H16B—C16—H16C109.5CT01—Ba1—C1023.62 (5)
C7—C17—H17A109.5CT02—Ba1—C10152.63 (6)
C7—C17—H17B109.5N2—Ba1—C1084.10 (8)
H17A—C17—H17B109.5N1—Ba1—C10100.61 (8)
C7—C17—H17C109.5C2—Ba1—C10167.11 (8)
H17A—C17—H17C109.5C3—Ba1—C10140.66 (8)
H17B—C17—H17C109.5C7—Ba1—C1045.28 (8)
C8—C18—H18A109.5C8—Ba1—C1045.12 (8)
C8—C18—H18B109.5C6—Ba1—C1027.40 (8)
H18A—C18—H18B109.5C9—Ba1—C1027.39 (8)
C8—C18—H18C109.5C1—Ba1—C10161.50 (9)
C5—C1—C2—CT020.2 (2)C1—CT02—Ba1—C3144.3 (2)
C11—C1—C2—CT02179.1 (3)C2—CT02—Ba1—C372.2 (2)
Ba1—C1—C2—CT0271.60 (12)C5—CT02—Ba1—C3144.0 (2)
CT02—C1—C2—C30.3 (2)C4—CT02—Ba1—C764.25 (19)
C5—C1—C2—C30.5 (3)C1—CT02—Ba1—C7151.87 (19)
C11—C1—C2—C3178.8 (3)C2—CT02—Ba1—C779.77 (18)
Ba1—C1—C2—C371.9 (2)C5—CT02—Ba1—C7136.46 (18)
CT02—C1—C2—C12175.5 (4)C3—CT02—Ba1—C77.58 (17)
C5—C1—C2—C12175.3 (3)C4—CT02—Ba1—C835.50 (18)
C11—C1—C2—C125.4 (5)C1—CT02—Ba1—C8179.38 (18)
Ba1—C1—C2—C12103.9 (3)C2—CT02—Ba1—C8108.53 (17)
CT02—C1—C2—Ba171.60 (12)C5—CT02—Ba1—C8107.71 (17)
C5—C1—C2—Ba171.4 (2)C3—CT02—Ba1—C836.33 (17)
C11—C1—C2—Ba1109.3 (3)C4—CT02—Ba1—C663.0 (2)
C1—C2—C3—CT020.28 (19)C1—CT02—Ba1—C6153.2 (2)
C12—C2—C3—CT02175.5 (4)C2—CT02—Ba1—C681.1 (2)
Ba1—C2—C3—CT0273.31 (12)C5—CT02—Ba1—C6135.2 (2)
CT02—C2—C3—C40.24 (19)C3—CT02—Ba1—C68.9 (2)
C1—C2—C3—C40.5 (3)C4—CT02—Ba1—C95.00 (18)
C12—C2—C3—C4175.3 (3)C1—CT02—Ba1—C9148.87 (18)
Ba1—C2—C3—C473.1 (2)C2—CT02—Ba1—C9139.03 (17)
CT02—C2—C3—C13177.6 (4)C5—CT02—Ba1—C977.20 (17)
C1—C2—C3—C13177.3 (3)C3—CT02—Ba1—C966.84 (17)
C12—C2—C3—C136.8 (5)C4—CT02—Ba1—C1143.9 (2)
Ba1—C2—C3—C13109.1 (3)C2—CT02—Ba1—C172.1 (2)
CT02—C2—C3—Ba173.31 (12)C5—CT02—Ba1—C171.7 (2)
C1—C2—C3—Ba173.6 (2)C3—CT02—Ba1—C1144.3 (2)
C12—C2—C3—Ba1102.2 (3)C4—CT02—Ba1—C106.9 (2)
C2—C3—C4—CT020.24 (19)C1—CT02—Ba1—C10136.9 (2)
C13—C3—C4—CT02177.6 (4)C2—CT02—Ba1—C10151.0 (2)
Ba1—C3—C4—CT0270.96 (12)C5—CT02—Ba1—C1065.3 (2)
CT02—C3—C4—C50.1 (2)C3—CT02—Ba1—C1078.8 (2)
C2—C3—C4—C50.3 (3)C30—N2—Ba1—CT0173.0 (2)
C13—C3—C4—C5177.5 (3)C26—N2—Ba1—CT01117.5 (2)
Ba1—C3—C4—C571.1 (2)C30—N2—Ba1—CT0279.0 (2)
CT02—C3—C4—C14178.5 (4)C26—N2—Ba1—CT0290.4 (2)
C2—C3—C4—C14178.7 (3)C30—N2—Ba1—N1179.6 (3)
C13—C3—C4—C140.9 (5)C26—N2—Ba1—N110.2 (2)
Ba1—C3—C4—C14110.6 (3)C30—N2—Ba1—C2102.6 (2)
CT02—C3—C4—Ba170.96 (12)C26—N2—Ba1—C266.8 (2)
C2—C3—C4—Ba170.7 (2)C30—N2—Ba1—C376.9 (3)
C13—C3—C4—Ba1111.4 (3)C26—N2—Ba1—C392.5 (2)
C2—C1—C5—CT020.23 (19)C30—N2—Ba1—C789.9 (3)
C11—C1—C5—CT02179.1 (3)C26—N2—Ba1—C7100.7 (2)
Ba1—C1—C5—CT0268.18 (12)C30—N2—Ba1—C855.3 (3)
CT02—C1—C5—C40.07 (19)C26—N2—Ba1—C8135.3 (2)
C2—C1—C5—C40.3 (3)C30—N2—Ba1—C696.3 (2)
C11—C1—C5—C4179.0 (3)C26—N2—Ba1—C694.2 (2)
Ba1—C1—C5—C468.3 (2)C30—N2—Ba1—C950.4 (2)
CT02—C1—C5—C15176.3 (4)C26—N2—Ba1—C9140.2 (2)
C2—C1—C5—C15176.5 (3)C30—N2—Ba1—C194.1 (2)
C11—C1—C5—C152.8 (5)C26—N2—Ba1—C175.3 (2)
Ba1—C1—C5—C15115.5 (3)C30—N2—Ba1—C1073.6 (2)
CT02—C1—C5—Ba168.18 (12)C26—N2—Ba1—C10116.9 (2)
C2—C1—C5—Ba168.0 (2)C21—N1—Ba1—CT0185.7 (2)
C11—C1—C5—Ba1112.7 (3)C25—N1—Ba1—CT01106.9 (2)
C3—C4—C5—CT020.1 (2)C21—N1—Ba1—CT0285.2 (2)
C14—C4—C5—CT02178.5 (4)C25—N1—Ba1—CT0282.2 (2)
Ba1—C4—C5—CT0268.03 (12)C21—N1—Ba1—N2178.1 (3)
CT02—C4—C5—C10.07 (19)C25—N1—Ba1—N210.7 (2)
C3—C4—C5—C10.0 (3)C21—N1—Ba1—C265.8 (2)
C14—C4—C5—C1178.4 (3)C25—N1—Ba1—C2101.6 (2)
Ba1—C4—C5—C168.1 (2)C21—N1—Ba1—C363.3 (3)
CT02—C4—C5—C15176.2 (4)C25—N1—Ba1—C3104.1 (2)
C3—C4—C5—C15176.1 (3)C21—N1—Ba1—C760.1 (2)
C14—C4—C5—C152.3 (5)C25—N1—Ba1—C7132.5 (2)
Ba1—C4—C5—C15115.7 (3)C21—N1—Ba1—C872.5 (3)
CT02—C4—C5—Ba168.03 (12)C25—N1—Ba1—C8120.1 (2)
C3—C4—C5—Ba168.1 (2)C21—N1—Ba1—C680.6 (2)
C14—C4—C5—Ba1113.5 (3)C25—N1—Ba1—C6111.9 (2)
C10—C6—C7—CT010.18 (18)C21—N1—Ba1—C9108.2 (2)
C16—C6—C7—CT01179.3 (3)C25—N1—Ba1—C984.4 (2)
Ba1—C6—C7—CT0171.22 (12)C21—N1—Ba1—C192.4 (2)
CT01—C6—C7—C80.30 (18)C25—N1—Ba1—C175.0 (2)
C10—C6—C7—C80.5 (3)C21—N1—Ba1—C10106.2 (2)
C16—C6—C7—C8179.0 (3)C25—N1—Ba1—C1086.4 (2)
Ba1—C6—C7—C871.5 (2)CT02—C2—Ba1—CT0199.23 (17)
CT01—C6—C7—C17178.0 (3)C1—C2—Ba1—CT01154.51 (14)
C10—C6—C7—C17177.8 (3)C3—C2—Ba1—CT0142.8 (2)
C16—C6—C7—C172.7 (5)C12—C2—Ba1—CT0180.7 (3)
Ba1—C6—C7—C17106.8 (3)C1—C2—Ba1—CT0255.27 (19)
CT01—C6—C7—Ba171.22 (12)C3—C2—Ba1—CT0256.39 (18)
C10—C6—C7—Ba171.0 (2)C12—C2—Ba1—CT02179.9 (4)
C16—C6—C7—Ba1109.5 (3)CT02—C2—Ba1—N273.73 (16)
C6—C7—C8—CT010.30 (18)C1—C2—Ba1—N218.5 (2)
C17—C7—C8—CT01178.0 (4)C3—C2—Ba1—N2130.12 (19)
Ba1—C7—C8—CT0171.40 (11)C12—C2—Ba1—N2106.4 (3)
CT01—C7—C8—C90.31 (19)CT02—C2—Ba1—N1128.34 (15)
C6—C7—C8—C90.6 (3)C1—C2—Ba1—N173.06 (18)
C17—C7—C8—C9177.7 (3)C3—C2—Ba1—N1175.3 (2)
Ba1—C7—C8—C971.1 (2)C12—C2—Ba1—N151.8 (3)
CT01—C7—C8—C18176.3 (3)CT02—C2—Ba1—C356.39 (18)
C6—C7—C8—C18176.0 (3)C1—C2—Ba1—C3111.7 (3)
C17—C7—C8—C185.7 (5)C12—C2—Ba1—C3123.5 (4)
Ba1—C7—C8—C18112.3 (3)CT02—C2—Ba1—C7118.30 (15)
CT01—C7—C8—Ba171.40 (11)C1—C2—Ba1—C7173.57 (17)
C6—C7—C8—Ba171.7 (2)C3—C2—Ba1—C761.9 (2)
C17—C7—C8—Ba1106.6 (3)C12—C2—Ba1—C761.6 (3)
C7—C8—C9—CT010.31 (19)CT02—C2—Ba1—C885.13 (17)
C18—C8—C9—CT01176.4 (3)C1—C2—Ba1—C8140.40 (17)
Ba1—C8—C9—CT0169.94 (11)C3—C2—Ba1—C828.7 (2)
CT01—C8—C9—C100.19 (18)C12—C2—Ba1—C894.8 (3)
C7—C8—C9—C100.5 (3)CT02—C2—Ba1—C6141.68 (14)
C18—C8—C9—C10176.2 (3)C1—C2—Ba1—C6163.05 (17)
Ba1—C8—C9—C1070.1 (2)C3—C2—Ba1—C685.3 (2)
CT01—C8—C9—C19178.5 (4)C12—C2—Ba1—C638.2 (3)
C7—C8—C9—C19178.8 (3)CT02—C2—Ba1—C959.4 (2)
C18—C8—C9—C192.1 (5)C1—C2—Ba1—C9114.6 (2)
Ba1—C8—C9—C19111.6 (3)C3—C2—Ba1—C93.0 (3)
CT01—C8—C9—Ba169.94 (11)C12—C2—Ba1—C9120.5 (3)
C7—C8—C9—Ba169.6 (2)CT02—C2—Ba1—C155.27 (19)
C18—C8—C9—Ba1113.6 (3)C3—C2—Ba1—C1111.7 (3)
C7—C6—C10—CT010.18 (18)C12—C2—Ba1—C1124.8 (3)
C16—C6—C10—CT01179.3 (3)CT02—C2—Ba1—C1089.3 (4)
Ba1—C6—C10—CT0169.66 (11)C1—C2—Ba1—C10144.6 (4)
CT01—C6—C10—C90.00 (19)C3—C2—Ba1—C1032.9 (5)
C7—C6—C10—C90.2 (3)C12—C2—Ba1—C1090.6 (4)
C16—C6—C10—C9179.3 (3)CT02—C3—Ba1—CT01151.48 (11)
Ba1—C6—C10—C969.7 (2)C4—C3—Ba1—CT0196.31 (19)
CT01—C6—C10—C20178.3 (3)C2—C3—Ba1—CT01152.16 (17)
C7—C6—C10—C20178.5 (3)C13—C3—Ba1—CT0128.8 (3)
C16—C6—C10—C201.0 (5)C4—C3—Ba1—CT0255.17 (19)
Ba1—C6—C10—C20112.0 (3)C2—C3—Ba1—CT0256.36 (19)
CT01—C6—C10—Ba169.66 (11)C13—C3—Ba1—CT02179.7 (4)
C7—C6—C10—Ba169.5 (2)CT02—C3—Ba1—N25.2 (2)
C16—C6—C10—Ba1111.1 (3)C4—C3—Ba1—N250.0 (2)
C8—C9—C10—CT010.19 (19)C2—C3—Ba1—N261.5 (2)
C19—C9—C10—CT01178.5 (4)C13—C3—Ba1—N2175.1 (2)
Ba1—C9—C10—CT0169.10 (11)CT02—C3—Ba1—N161.69 (17)
CT01—C9—C10—C60.00 (19)C4—C3—Ba1—N1116.86 (18)
C8—C9—C10—C60.2 (3)C2—C3—Ba1—N15.3 (2)
C19—C9—C10—C6178.5 (3)C13—C3—Ba1—N1118.0 (3)
Ba1—C9—C10—C669.1 (2)CT02—C3—Ba1—C256.36 (19)
CT01—C9—C10—C20178.3 (3)C4—C3—Ba1—C2111.5 (3)
C8—C9—C10—C20178.1 (3)C13—C3—Ba1—C2123.3 (4)
C19—C9—C10—C200.2 (5)CT02—C3—Ba1—C7174.08 (14)
Ba1—C9—C10—C20112.6 (3)C4—C3—Ba1—C7118.91 (19)
CT01—C9—C10—Ba169.10 (11)C2—C3—Ba1—C7129.56 (19)
C8—C9—C10—Ba169.3 (2)C13—C3—Ba1—C76.2 (3)
C19—C9—C10—Ba1112.4 (3)CT02—C3—Ba1—C8147.88 (15)
N1—C21—C22—C231.5 (5)C4—C3—Ba1—C892.71 (19)
C21—C22—C23—C241.0 (5)C2—C3—Ba1—C8155.76 (19)
C22—C23—C24—C250.0 (5)C13—C3—Ba1—C832.4 (3)
C23—C24—C25—N10.8 (5)CT02—C3—Ba1—C6175.60 (11)
C23—C24—C25—C26178.4 (3)C4—C3—Ba1—C6120.43 (19)
N1—C25—C26—N21.7 (4)C2—C3—Ba1—C6128.04 (19)
C24—C25—C26—N2177.5 (3)C13—C3—Ba1—C64.7 (3)
N1—C25—C26—C27179.7 (3)CT02—C3—Ba1—C9125.65 (14)
C24—C25—C26—C271.1 (4)C4—C3—Ba1—C970.5 (2)
N2—C26—C27—C280.2 (5)C2—C3—Ba1—C9177.99 (18)
C25—C26—C27—C28178.7 (3)C13—C3—Ba1—C954.7 (3)
C26—C27—C28—C290.5 (5)CT02—C3—Ba1—C119.15 (12)
C27—C28—C29—C300.4 (6)C4—C3—Ba1—C174.3 (2)
C28—C29—C30—N20.0 (6)C2—C3—Ba1—C137.21 (18)
C6—C10—CT01—C70.3 (4)C13—C3—Ba1—C1160.5 (3)
C9—C10—CT01—C7179.6 (3)CT02—C3—Ba1—C10134.67 (14)
C20—C10—CT01—C799 (13)C4—C3—Ba1—C1079.5 (2)
Ba1—C10—CT01—C789.0 (3)C2—C3—Ba1—C10168.97 (18)
C6—C10—CT01—C8179.6 (3)C13—C3—Ba1—C1045.7 (3)
C9—C10—CT01—C80.4 (4)C8—C7—Ba1—CT0156.06 (16)
C20—C10—CT01—C881 (13)C6—C7—Ba1—CT0156.19 (16)
Ba1—C10—CT01—C891.0 (3)C17—C7—Ba1—CT01179.5 (3)
C6—C10—CT01—C9180.0 (2)CT01—C7—Ba1—CT02122.84 (11)
C20—C10—CT01—C981 (13)C8—C7—Ba1—CT0266.78 (18)
Ba1—C10—CT01—C990.61 (15)C6—C7—Ba1—CT02179.03 (13)
C9—C10—CT01—C6180.0 (2)C17—C7—Ba1—CT0257.6 (2)
C20—C10—CT01—C699 (13)CT01—C7—Ba1—N242.46 (17)
Ba1—C10—CT01—C689.38 (15)C8—C7—Ba1—N298.52 (18)
C6—C10—CT01—Ba189.38 (15)C6—C7—Ba1—N213.7 (2)
C9—C10—CT01—Ba190.61 (15)C17—C7—Ba1—N2137.1 (2)
C20—C10—CT01—Ba1172 (100)CT01—C7—Ba1—N1105.04 (13)
C8—C7—CT01—C10180.0 (3)C8—C7—Ba1—N1161.10 (16)
C6—C7—CT01—C100.3 (4)C6—C7—Ba1—N148.85 (18)
C17—C7—CT01—C1075 (11)C17—C7—Ba1—N174.5 (2)
Ba1—C7—CT01—C1090.0 (3)CT01—C7—Ba1—C2151.85 (12)
C6—C7—CT01—C8179.6 (2)C8—C7—Ba1—C295.79 (18)
C17—C7—CT01—C8105 (11)C6—C7—Ba1—C2151.96 (16)
Ba1—C7—CT01—C890.05 (15)C17—C7—Ba1—C228.6 (2)
C8—C7—CT01—C90.6 (4)CT01—C7—Ba1—C3126.10 (13)
C6—C7—CT01—C9179.8 (3)C8—C7—Ba1—C370.04 (18)
C17—C7—CT01—C9105 (10)C6—C7—Ba1—C3177.71 (17)
Ba1—C7—CT01—C989.5 (3)C17—C7—Ba1—C354.4 (2)
C8—C7—CT01—C6179.6 (2)CT01—C7—Ba1—C856.06 (16)
C17—C7—CT01—C675 (10)C6—C7—Ba1—C8112.3 (2)
Ba1—C7—CT01—C690.31 (15)C17—C7—Ba1—C8124.4 (3)
C8—C7—CT01—Ba190.05 (15)CT01—C7—Ba1—C656.19 (16)
C6—C7—CT01—Ba190.31 (15)C8—C7—Ba1—C6112.3 (2)
C17—C7—CT01—Ba115 (10)C17—C7—Ba1—C6123.3 (3)
C9—C8—CT01—C100.4 (4)CT01—C7—Ba1—C919.48 (11)
C7—C8—CT01—C10180.0 (3)C8—C7—Ba1—C936.58 (16)
C18—C8—CT01—C1076 (6)C6—C7—Ba1—C975.67 (18)
Ba1—C8—CT01—C1091.5 (3)C17—C7—Ba1—C9161.0 (3)
C9—C8—CT01—C7179.6 (2)CT01—C7—Ba1—C1145.72 (15)
C18—C8—CT01—C7104 (6)C8—C7—Ba1—C189.7 (2)
Ba1—C8—CT01—C788.48 (15)C6—C7—Ba1—C1158.10 (18)
C7—C8—CT01—C9179.6 (2)C17—C7—Ba1—C134.8 (3)
C18—C8—CT01—C977 (6)CT01—C7—Ba1—C1019.40 (11)
Ba1—C8—CT01—C991.16 (15)C8—C7—Ba1—C1075.46 (18)
C9—C8—CT01—C6179.8 (3)C6—C7—Ba1—C1036.79 (16)
C7—C8—CT01—C60.6 (4)C17—C7—Ba1—C10160.1 (3)
C18—C8—CT01—C6103 (6)C9—C8—Ba1—CT0156.19 (16)
Ba1—C8—CT01—C689.1 (3)C7—C8—Ba1—CT0156.65 (16)
C9—C8—CT01—Ba191.16 (15)C18—C8—Ba1—CT01179.3 (3)
C7—C8—CT01—Ba188.48 (15)CT01—C8—Ba1—CT02173.48 (10)
C18—C8—CT01—Ba1168 (6)C9—C8—Ba1—CT02117.30 (15)
C8—C9—CT01—C10179.8 (2)C7—C8—Ba1—CT02129.87 (15)
C19—C9—CT01—C1077 (13)C18—C8—Ba1—CT025.8 (2)
Ba1—C9—CT01—C1091.00 (15)CT01—C8—Ba1—N245.74 (18)
C8—C9—CT01—C70.6 (4)C9—C8—Ba1—N210.4 (2)
C10—C9—CT01—C7179.6 (3)C7—C8—Ba1—N2102.39 (18)
C19—C9—CT01—C7103 (13)C18—C8—Ba1—N2133.5 (2)
Ba1—C9—CT01—C788.6 (3)CT01—C8—Ba1—N130.91 (19)
C10—C9—CT01—C8179.8 (2)C9—C8—Ba1—N187.09 (19)
C19—C9—CT01—C8103 (13)C7—C8—Ba1—N125.7 (2)
Ba1—C9—CT01—C889.22 (15)C18—C8—Ba1—N1149.8 (2)
C8—C9—CT01—C6179.8 (3)CT01—C8—Ba1—C2159.24 (12)
C10—C9—CT01—C60.0 (4)C9—C8—Ba1—C2144.58 (16)
C19—C9—CT01—C677 (13)C7—C8—Ba1—C2102.59 (17)
Ba1—C9—CT01—C691.0 (3)C18—C8—Ba1—C221.5 (3)
C8—C9—CT01—Ba189.22 (15)CT01—C8—Ba1—C3172.35 (14)
C10—C9—CT01—Ba191.00 (15)C9—C8—Ba1—C3131.46 (17)
C19—C9—CT01—Ba1168 (100)C7—C8—Ba1—C3115.70 (17)
C7—C6—CT01—C10179.8 (2)C18—C8—Ba1—C38.4 (2)
C16—C6—CT01—C1053 (24)CT01—C8—Ba1—C756.65 (16)
Ba1—C6—CT01—C1091.38 (15)C9—C8—Ba1—C7112.8 (2)
C10—C6—CT01—C7179.8 (2)C18—C8—Ba1—C7124.1 (3)
C16—C6—CT01—C7128 (24)CT01—C8—Ba1—C619.45 (11)
Ba1—C6—CT01—C788.40 (15)C9—C8—Ba1—C675.64 (18)
C10—C6—CT01—C8179.6 (3)C7—C8—Ba1—C637.20 (16)
C7—C6—CT01—C80.6 (4)C18—C8—Ba1—C6161.3 (3)
C16—C6—CT01—C8127 (24)CT01—C8—Ba1—C956.19 (16)
Ba1—C6—CT01—C889.0 (3)C7—C8—Ba1—C9112.8 (2)
C10—C6—CT01—C90.0 (4)C18—C8—Ba1—C9123.1 (3)
C7—C6—CT01—C9179.8 (3)CT01—C8—Ba1—C1173.09 (12)
C16—C6—CT01—C953 (24)C9—C8—Ba1—C1116.91 (19)
Ba1—C6—CT01—C991.4 (3)C7—C8—Ba1—C1130.26 (18)
C10—C6—CT01—Ba191.38 (15)C18—C8—Ba1—C16.2 (3)
C7—C6—CT01—Ba188.40 (15)CT01—C8—Ba1—C1019.45 (11)
C16—C6—CT01—Ba1144 (24)C9—C8—Ba1—C1036.74 (16)
C3—C4—CT02—C1179.7 (3)C7—C8—Ba1—C1076.10 (18)
C5—C4—CT02—C10.1 (4)C18—C8—Ba1—C10159.8 (3)
C14—C4—CT02—C159 (14)C10—C6—Ba1—CT0155.78 (16)
Ba1—C4—CT02—C193.1 (3)C7—C6—Ba1—CT0156.60 (17)
C3—C4—CT02—C20.5 (4)C16—C6—Ba1—CT01179.5 (3)
C5—C4—CT02—C2179.7 (3)CT01—C6—Ba1—CT0254.5 (3)
C14—C4—CT02—C2121 (14)C10—C6—Ba1—CT02110.30 (19)
Ba1—C4—CT02—C286.7 (3)C7—C6—Ba1—CT022.1 (3)
C3—C4—CT02—C5179.9 (2)C16—C6—Ba1—CT02125.9 (2)
C14—C4—CT02—C559 (14)CT01—C6—Ba1—N2112.28 (14)
Ba1—C4—CT02—C592.97 (16)C10—C6—Ba1—N256.50 (17)
C5—C4—CT02—C3179.9 (2)C7—C6—Ba1—N2168.88 (17)
C14—C4—CT02—C3121 (14)C16—C6—Ba1—N267.3 (2)
Ba1—C4—CT02—C387.14 (16)CT01—C6—Ba1—N1168.61 (14)
C3—C4—CT02—Ba187.14 (16)C10—C6—Ba1—N1112.83 (16)
C5—C4—CT02—Ba192.97 (16)C7—C6—Ba1—N1134.78 (17)
C14—C4—CT02—Ba1152 (14)C16—C6—Ba1—N110.9 (2)
C5—C1—CT02—C40.1 (4)CT01—C6—Ba1—C2101.64 (18)
C2—C1—CT02—C4179.9 (3)C10—C6—Ba1—C2157.42 (16)
C11—C1—CT02—C495 (34)C7—C6—Ba1—C245.0 (2)
Ba1—C1—CT02—C493.2 (3)C16—C6—Ba1—C278.8 (3)
C5—C1—CT02—C2179.7 (2)CT01—C6—Ba1—C359.72 (19)
C11—C1—CT02—C285 (34)C10—C6—Ba1—C3115.50 (17)
Ba1—C1—CT02—C286.63 (16)C7—C6—Ba1—C33.1 (2)
C2—C1—CT02—C5179.7 (2)C16—C6—Ba1—C3120.7 (2)
C11—C1—CT02—C595 (34)CT01—C6—Ba1—C756.60 (17)
Ba1—C1—CT02—C593.10 (16)C10—C6—Ba1—C7112.4 (2)
C5—C1—CT02—C3179.7 (3)C16—C6—Ba1—C7123.9 (3)
C2—C1—CT02—C30.5 (4)CT01—C6—Ba1—C819.41 (11)
C11—C1—CT02—C384 (34)C10—C6—Ba1—C875.19 (17)
Ba1—C1—CT02—C387.2 (3)C7—C6—Ba1—C837.19 (16)
C5—C1—CT02—Ba193.10 (16)C16—C6—Ba1—C8161.1 (3)
C2—C1—CT02—Ba186.63 (16)CT01—C6—Ba1—C919.46 (11)
C11—C1—CT02—Ba1172 (100)C10—C6—Ba1—C936.32 (15)
C1—C2—CT02—C4179.9 (3)C7—C6—Ba1—C976.06 (18)
C3—C2—CT02—C40.5 (4)C16—C6—Ba1—C9160.1 (3)
C12—C2—CT02—C487 (6)CT01—C6—Ba1—C1149.8 (4)
Ba1—C2—CT02—C488.1 (3)C10—C6—Ba1—C1154.4 (4)
C3—C2—CT02—C1179.7 (2)C7—C6—Ba1—C193.2 (5)
C12—C2—CT02—C193 (6)C16—C6—Ba1—C130.7 (6)
Ba1—C2—CT02—C191.82 (16)CT01—C6—Ba1—C1055.78 (16)
C1—C2—CT02—C50.4 (4)C7—C6—Ba1—C10112.4 (2)
C3—C2—CT02—C5179.9 (3)C16—C6—Ba1—C10123.7 (3)
C12—C2—CT02—C593 (6)C8—C9—Ba1—CT0156.89 (16)
Ba1—C2—CT02—C591.4 (3)C10—C9—Ba1—CT0156.00 (16)
C1—C2—CT02—C3179.7 (2)C19—C9—Ba1—CT01179.7 (3)
C12—C2—CT02—C387 (6)CT01—C9—Ba1—CT02135.92 (10)
Ba1—C2—CT02—C388.51 (16)C8—C9—Ba1—CT0279.03 (17)
C1—C2—CT02—Ba191.82 (15)C10—C9—Ba1—CT02168.08 (14)
C3—C2—CT02—Ba188.51 (16)C19—C9—Ba1—CT0244.4 (2)
C12—C2—CT02—Ba12 (6)CT01—C9—Ba1—N2114.55 (13)
C1—C5—CT02—C4179.9 (2)C8—C9—Ba1—N2171.44 (16)
C15—C5—CT02—C499 (7)C10—C9—Ba1—N258.55 (18)
Ba1—C5—CT02—C490.28 (16)C19—C9—Ba1—N265.2 (2)
C4—C5—CT02—C1179.9 (2)CT01—C9—Ba1—N160.22 (16)
C15—C5—CT02—C181 (7)C8—C9—Ba1—N1117.11 (17)
Ba1—C5—CT02—C189.81 (16)C10—C9—Ba1—N14.2 (2)
C1—C5—CT02—C20.4 (4)C19—C9—Ba1—N1119.5 (2)
C4—C5—CT02—C2179.7 (3)CT01—C9—Ba1—C2109.99 (16)
C15—C5—CT02—C282 (7)C8—C9—Ba1—C253.1 (2)
Ba1—C5—CT02—C289.4 (3)C10—C9—Ba1—C2165.99 (17)
C1—C5—CT02—C3179.7 (3)C19—C9—Ba1—C270.3 (3)
C4—C5—CT02—C30.2 (4)CT01—C9—Ba1—C3111.52 (14)
C15—C5—CT02—C399 (7)C8—C9—Ba1—C354.63 (19)
Ba1—C5—CT02—C390.5 (3)C10—C9—Ba1—C3167.52 (17)
C1—C5—CT02—Ba189.81 (16)C19—C9—Ba1—C368.8 (2)
C4—C5—CT02—Ba190.28 (16)CT01—C9—Ba1—C719.78 (11)
C15—C5—CT02—Ba1171 (7)C8—C9—Ba1—C737.10 (16)
C2—C3—CT02—C4179.7 (2)C10—C9—Ba1—C775.79 (18)
C13—C3—CT02—C497 (11)C19—C9—Ba1—C7160.5 (3)
Ba1—C3—CT02—C492.07 (16)CT01—C9—Ba1—C856.89 (16)
C4—C3—CT02—C1179.7 (3)C10—C9—Ba1—C8112.9 (2)
C2—C3—CT02—C10.5 (4)C19—C9—Ba1—C8123.4 (3)
C13—C3—CT02—C183 (11)CT01—C9—Ba1—C619.66 (11)
Ba1—C3—CT02—C188.2 (3)C8—C9—Ba1—C676.55 (18)
C4—C3—CT02—C2179.7 (2)C10—C9—Ba1—C636.34 (16)
C13—C3—CT02—C284 (11)C19—C9—Ba1—C6160.0 (3)
Ba1—C3—CT02—C287.65 (16)CT01—C9—Ba1—C1156.97 (13)
C4—C3—CT02—C50.2 (4)C8—C9—Ba1—C1100.1 (2)
C2—C3—CT02—C5179.9 (3)C10—C9—Ba1—C1147.03 (17)
C13—C3—CT02—C596 (11)C19—C9—Ba1—C123.3 (3)
Ba1—C3—CT02—C592.3 (3)CT01—C9—Ba1—C1056.00 (16)
C4—C3—CT02—Ba192.07 (16)C8—C9—Ba1—C10112.9 (2)
C2—C3—CT02—Ba187.65 (16)C19—C9—Ba1—C10123.7 (3)
C13—C3—CT02—Ba1171 (100)CT02—C1—Ba1—CT0111.2 (4)
C22—C21—N1—C250.8 (5)C5—C1—Ba1—CT0144.7 (4)
C22—C21—N1—Ba1167.2 (3)C2—C1—Ba1—CT0168.6 (3)
C24—C25—N1—C210.4 (4)C11—C1—Ba1—CT01168.9 (2)
C26—C25—N1—C21178.9 (3)C5—C1—Ba1—CT0255.89 (18)
C24—C25—N1—Ba1168.0 (2)C2—C1—Ba1—CT0257.43 (18)
C26—C25—N1—Ba111.2 (3)C11—C1—Ba1—CT02179.9 (4)
C29—C30—N2—C260.3 (5)CT02—C1—Ba1—N2140.24 (17)
C29—C30—N2—Ba1170.6 (3)C5—C1—Ba1—N284.4 (2)
C27—C26—N2—C300.2 (4)C2—C1—Ba1—N2162.32 (19)
C25—C26—N2—C30178.4 (3)C11—C1—Ba1—N239.9 (3)
C27—C26—N2—Ba1169.3 (2)CT02—C1—Ba1—N1162.34 (17)
C25—C26—N2—Ba19.3 (4)C5—C1—Ba1—N1141.8 (2)
C10—CT01—Ba1—CT02134.72 (14)C2—C1—Ba1—N1104.91 (19)
C7—CT01—Ba1—CT0281.37 (14)C11—C1—Ba1—N117.5 (3)
C8—CT01—Ba1—CT029.20 (14)CT02—C1—Ba1—C257.43 (18)
C9—CT01—Ba1—CT0262.52 (14)C5—C1—Ba1—C2113.3 (3)
C6—CT01—Ba1—CT02153.47 (14)C11—C1—Ba1—C2122.4 (4)
C10—CT01—Ba1—N21.50 (15)CT02—C1—Ba1—C319.66 (13)
C7—CT01—Ba1—N2145.41 (15)C5—C1—Ba1—C375.6 (2)
C8—CT01—Ba1—N2142.42 (15)C2—C1—Ba1—C337.77 (17)
C9—CT01—Ba1—N270.70 (15)C11—C1—Ba1—C3160.2 (3)
C6—CT01—Ba1—N273.31 (15)CT02—C1—Ba1—C746.4 (3)
C10—CT01—Ba1—N159.34 (15)C5—C1—Ba1—C7102.2 (2)
C7—CT01—Ba1—N184.57 (15)C2—C1—Ba1—C711.1 (3)
C8—CT01—Ba1—N1156.74 (15)C11—C1—Ba1—C7133.5 (3)
C9—CT01—Ba1—N1131.54 (15)CT02—C1—Ba1—C80.9 (3)
C6—CT01—Ba1—N112.47 (15)C5—C1—Ba1—C855.0 (3)
C10—CT01—Ba1—C2174.49 (17)C2—C1—Ba1—C858.3 (2)
C7—CT01—Ba1—C241.60 (17)C11—C1—Ba1—C8179.2 (2)
C8—CT01—Ba1—C230.57 (18)CT02—C1—Ba1—C6120.2 (4)
C9—CT01—Ba1—C2102.29 (17)C5—C1—Ba1—C6176.1 (4)
C6—CT01—Ba1—C2113.70 (18)C2—C1—Ba1—C662.8 (5)
C10—CT01—Ba1—C3152.75 (16)C11—C1—Ba1—C659.7 (6)
C7—CT01—Ba1—C363.34 (16)CT02—C1—Ba1—C946.4 (3)
C8—CT01—Ba1—C38.83 (16)C5—C1—Ba1—C99.4 (3)
C9—CT01—Ba1—C380.55 (16)C2—C1—Ba1—C9103.9 (2)
C6—CT01—Ba1—C3135.44 (16)C11—C1—Ba1—C9133.7 (3)
C10—CT01—Ba1—C7143.91 (19)CT02—C1—Ba1—C1098.5 (3)
C8—CT01—Ba1—C772.17 (19)C5—C1—Ba1—C1042.6 (4)
C9—CT01—Ba1—C7143.89 (19)C2—C1—Ba1—C10156.0 (2)
C6—CT01—Ba1—C772.1 (2)C11—C1—Ba1—C1081.6 (4)
C10—CT01—Ba1—C8143.9 (2)C6—C10—Ba1—CT0157.19 (17)
C7—CT01—Ba1—C872.17 (19)C9—C10—Ba1—CT0156.53 (16)
C9—CT01—Ba1—C871.72 (19)C20—C10—Ba1—CT01179.8 (3)
C6—CT01—Ba1—C8144.3 (2)CT01—C10—Ba1—CT0277.78 (19)
C10—CT01—Ba1—C671.8 (2)C6—C10—Ba1—CT02134.97 (15)
C7—CT01—Ba1—C672.1 (2)C9—C10—Ba1—CT0221.3 (2)
C8—CT01—Ba1—C6144.3 (2)C20—C10—Ba1—CT02102.0 (2)
C9—CT01—Ba1—C6144.01 (19)CT01—C10—Ba1—N2178.56 (15)
C10—CT01—Ba1—C972.20 (19)C6—C10—Ba1—N2124.25 (17)
C7—CT01—Ba1—C9143.89 (19)C9—C10—Ba1—N2122.03 (18)
C8—CT01—Ba1—C971.72 (19)C20—C10—Ba1—N21.2 (2)
C6—CT01—Ba1—C9144.01 (19)CT01—C10—Ba1—N1126.85 (13)
C10—CT01—Ba1—C1127.7 (3)C6—C10—Ba1—N169.66 (16)
C7—CT01—Ba1—C188.4 (3)C9—C10—Ba1—N1176.62 (16)
C8—CT01—Ba1—C116.2 (3)C20—C10—Ba1—N153.4 (2)
C9—CT01—Ba1—C155.5 (3)CT01—C10—Ba1—C214.7 (5)
C6—CT01—Ba1—C1160.5 (3)C6—C10—Ba1—C271.9 (4)
C7—CT01—Ba1—C10143.9 (2)C9—C10—Ba1—C241.8 (5)
C8—CT01—Ba1—C10143.9 (2)C20—C10—Ba1—C2165.0 (3)
C9—CT01—Ba1—C1072.20 (19)CT01—C10—Ba1—C338.4 (2)
C6—CT01—Ba1—C1071.8 (2)C6—C10—Ba1—C395.6 (2)
C4—CT02—Ba1—CT0131.32 (17)C9—C10—Ba1—C318.1 (2)
C1—CT02—Ba1—CT01175.20 (17)C20—C10—Ba1—C3141.4 (2)
C2—CT02—Ba1—CT01112.71 (16)CT01—C10—Ba1—C719.83 (11)
C5—CT02—Ba1—CT01103.52 (16)C6—C10—Ba1—C737.36 (16)
C3—CT02—Ba1—CT0140.52 (16)C9—C10—Ba1—C776.36 (18)
C4—CT02—Ba1—N2103.82 (18)C20—C10—Ba1—C7160.4 (3)
C1—CT02—Ba1—N240.05 (18)CT01—C10—Ba1—C819.74 (11)
C2—CT02—Ba1—N2112.15 (17)C6—C10—Ba1—C876.93 (17)
C5—CT02—Ba1—N231.62 (17)C9—C10—Ba1—C836.79 (16)
C3—CT02—Ba1—N2175.66 (16)C20—C10—Ba1—C8160.0 (3)
C4—CT02—Ba1—N1161.93 (18)CT01—C10—Ba1—C657.19 (17)
C1—CT02—Ba1—N118.05 (18)C9—C10—Ba1—C6113.7 (2)
C2—CT02—Ba1—N154.04 (17)C20—C10—Ba1—C6123.0 (3)
C5—CT02—Ba1—N189.73 (17)CT01—C10—Ba1—C956.53 (16)
C3—CT02—Ba1—N1126.23 (17)C6—C10—Ba1—C9113.7 (2)
C4—CT02—Ba1—C2144.0 (2)C20—C10—Ba1—C9123.2 (3)
C1—CT02—Ba1—C272.1 (2)CT01—C10—Ba1—C1137.1 (2)
C5—CT02—Ba1—C2143.8 (2)C6—C10—Ba1—C1165.7 (2)
C3—CT02—Ba1—C272.2 (2)C9—C10—Ba1—C180.5 (3)
C4—CT02—Ba1—C371.8 (2)C20—C10—Ba1—C142.7 (4)

Experimental details

Crystal data
Chemical formula[Ba(C10H15)2(C10H8N2)]
Mr563.96
Crystal system, space groupOrthorhombic, Pbca
Temperature (K)173
a, b, c (Å)15.551 (7), 17.022 (7), 20.865 (9)
V3)5523 (4)
Z8
Radiation typeMo Kα
µ (mm1)1.46
Crystal size (mm)0.18 × 0.15 × 0.12
Data collection
DiffractometerBruker SMART 1000 CCD
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2009)
Tmin, Tmax0.780, 0.845
No. of measured, independent and
observed [I > 2σ(I)] reflections
23745, 5034, 3985
Rint0.031
(sin θ/λ)max1)0.605
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.071, 1.07
No. of reflections5034
No. of parameters308
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.86, 0.53

Computer programs: APEX2 (Bruker, 2009), SAINT (Bruker, 2009), SIR97 (Altomare et al., 1999), SHELXL97 (Sheldrick, 2008), ORTEP-32 (Farrugia, 2012), WinGX (Farrugia, 2012).

 

Acknowledgements

The authors thank Dr Fred Hollander, Dr Antonio DiPasquale and Professor Richard Andersen. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, and the Division of Chemical Sciences, Geosciences and Biosciences of the US Department of Energy under contract No. DE-AC02-05CH11231.

References

First citationAltomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115–119.  Web of Science CrossRef CAS IUCr Journals
First citationBruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.
First citationBurns, C. J. & Andersen, R. A. (1987). J. Am. Chem. Soc. 109, 915–917.  CSD CrossRef CAS Web of Science
First citationFarrugia, L. J. (2012). J. Appl. Cryst. 45, 849–854.  Web of Science CrossRef CAS IUCr Journals
First citationKazhdan, D., Hu, Y.-J., Kokai, A., Levi, Z. & Rozenel, S. (2008). Acta Cryst. E64, m1134.  Web of Science CSD CrossRef IUCr Journals
First citationSchultz, M., Boncella, J. M., Berg, D. J., Tilley, T. D. & Andersen, R. A. (2002). Organometallics, 21, 460–472.  Web of Science CSD CrossRef CAS
First citationShannon, R. D. (1976). Acta Cryst. A32, 751–767.  CrossRef CAS IUCr Journals Web of Science
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals

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