supplementary materials


ww2113 scheme

Acta Cryst. (2008). E64, m1134    [ doi:10.1107/S1600536808024677 ]

(2,2-Bipyridyl)bis([eta]5-pentamethylcyclopentadienyl)strontium(II)

D. Kazhdan, Y.-J. Hu, A. Kokai, Z. Levi and S. Rozenel

Abstract top

In the title compound, [Sr(C10H15)2(C10H8N2)], the Sr-N distances are 2.624 (3) and 2.676 (3) Å, the Sr...Cp ring centroid distances are 2.571 and 2.561 Å and the N-C-C-N torsion angle in the bipyridine ligand is -2.2 (4)°. Interestingly, the bipyridine ligand is tilted. The angle between the plane defined by the Sr atom and the two bipyridyl N atoms and the plane defined by the 12 atoms of the bipyridine ligand is 10.7 (1)°.

Comment top

In Cp*2Sr(bipy) the Cp* rings are completely staggered (see Fig. 1). Cg1 and Cg2 are the centroids of the rings defined by C1—C5 and C6—C10 respectively. The two pyridine rings in the bipyridine ligand are almost coplanar (the N—C—C—N torsion angle is 2.2 (4)°). The least squares plane formed by the 12 atoms of the pyridine ring is tilted 10.7° relative to the plane formed by Sr,N1, and N2. This is larger than the equivalent angle in any other Cp*2M(bipy) in the Cambridge Structural Database (Allen, 2002). The closest is 5.1° in [Cp*2Yb(bipy)][Cp*2YbCl2] (Schultz et al. 2002). The reason for this tilting is unclear as the Sr is d0 and therefore electronic effects should be minor. At the same time it is unclear what steric reason could lead to this tilt.

Related literature top

For related literature, see: Allen (2002); Burns & Andersen (1987); Schultz et al. (2002).

Experimental top

Cp*2Sr(bipy) was prepared according to literature procedures (Burns and 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.

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: TEXSAN (MSC/Rigaku, 1998); molecular graphics: TEXSAN (MSC/Rigaku, 1998); software used to prepare material for publication: TEXSAN (MSC/Rigaku, 1998).

Figures top
[Figure 1] Fig. 1. View of the structure of (η5-C5Me5)2Sr(bipy), showing the staggering of the two Cp* rings, with displacement ellipsoids drawn at the 50% probability level.
[Figure 2] Fig. 2. Side view of the structure of (η5-C5Me5)2Sr(bipy), with displacement ellipsoids drawn at the 50% probability level. Hydrogen atoms have been omitted for clarity.
(2,2-Bipyridyl)bis(η5-pentamethylcyclopentadienyl)strontium(II) top
Crystal data top
[Sr(C10H15)2(C10H8N2)]F000 = 2160.00
Mr = 514.26Dx = 1.273 Mg m3
Orthorhombic, PbcaMo Kα radiation
λ = 0.7107 Å
Hall symbol: -P 2ac 2abCell parameters from 5093 reflections
a = 15.5489 (9) Åθ = 2.4–25.2º
b = 16.7821 (9) ŵ = 2.03 mm1
c = 20.561 (1) ÅT = 168.2 K
V = 5365.4 (5) Å3Plate, red
Z = 80.10 × 0.09 × 0.03 mm
Data collection top
Bruker APEX CCD
diffractometer
3494 reflections with F2 > 3σ(F2)
ω scansRint = 0.034
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 26.4º
Tmin = 0.772, Tmax = 0.941h = 0→19
30804 measured reflectionsk = 0→20
5478 independent reflectionsl = 0→25
Refinement top
Refinement on FH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.034  w = 1/[σ2(Fo) + 0.00022|Fo|2]
wR(F2) = 0.039(Δ/σ)max = 0.002
S = 1.57Δρmax = 0.53 e Å3
3494 reflectionsΔρmin = 0.30 e Å3
298 parametersExtinction correction: none
Crystal data top
[Sr(C10H15)2(C10H8N2)]V = 5365.4 (5) Å3
Mr = 514.26Z = 8
Orthorhombic, PbcaMo Kα
a = 15.5489 (9) ŵ = 2.03 mm1
b = 16.7821 (9) ÅT = 168.2 K
c = 20.561 (1) Å0.10 × 0.09 × 0.03 mm
Data collection top
Bruker APEX CCD
diffractometer
5478 independent reflections
Absorption correction: multi-scan
(Blessing, 1995)
3494 reflections with F2 > 3σ(F2)
Tmin = 0.772, Tmax = 0.941Rint = 0.034
30804 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.034? restraints
wR(F2) = 0.039H-atom parameters constrained
S = 1.57Δρmax = 0.53 e Å3
3494 reflectionsΔρmin = 0.30 e Å3
298 parameters
Special details top

Refinement. Refinement using reflections with F2 > 3.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 3.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sr10.88103 (2)0.21813 (2)0.12421 (1)0.02281 (7)
N10.9677 (2)0.3503 (2)0.1051 (1)0.0311 (8)
N20.8425 (2)0.3460 (1)0.1963 (1)0.0267 (8)
C11.0006 (3)0.1935 (2)0.2267 (2)0.041 (1)
C20.9339 (2)0.1399 (2)0.2383 (2)0.040 (1)
C30.9370 (2)0.0800 (2)0.1897 (2)0.034 (1)
C41.0066 (2)0.0990 (2)0.1483 (2)0.034 (1)
C51.0460 (2)0.1682 (2)0.1715 (2)0.038 (1)
C60.8290 (2)0.1915 (2)0.0059 (2)0.0266 (9)
C70.7927 (2)0.2655 (2)0.0097 (2)0.0239 (9)
C80.7266 (2)0.2531 (2)0.0561 (2)0.0255 (9)
C90.7230 (2)0.1706 (2)0.0694 (2)0.0266 (9)
C100.7861 (2)0.1323 (2)0.0310 (2)0.0254 (9)
C111.0229 (4)0.2649 (3)0.2689 (2)0.084 (2)
C120.8676 (4)0.1433 (3)0.2921 (2)0.087 (2)
C130.8814 (3)0.0067 (3)0.1861 (2)0.063 (1)
C141.0366 (3)0.0512 (3)0.0904 (2)0.060 (1)
C151.1271 (3)0.2059 (3)0.1456 (3)0.075 (2)
C160.8986 (2)0.1763 (2)0.0554 (2)0.039 (1)
C170.8158 (2)0.3448 (2)0.0202 (2)0.039 (1)
C180.6675 (2)0.3164 (2)0.0822 (2)0.038 (1)
C190.6609 (2)0.1307 (2)0.1157 (2)0.039 (1)
C200.7986 (2)0.0439 (2)0.0234 (2)0.038 (1)
C211.0290 (2)0.3505 (2)0.0594 (2)0.039 (1)
C221.0872 (3)0.4116 (3)0.0512 (2)0.046 (1)
C231.0803 (3)0.4764 (2)0.0915 (2)0.048 (1)
C241.0177 (2)0.4781 (2)0.1389 (2)0.037 (1)
C250.9619 (2)0.4137 (2)0.1450 (2)0.0266 (9)
C260.8938 (2)0.4108 (2)0.1962 (2)0.0252 (9)
C270.8846 (2)0.4709 (2)0.2424 (2)0.0328 (10)
C280.8216 (2)0.4643 (2)0.2889 (2)0.041 (1)
C290.7689 (2)0.3982 (2)0.2896 (2)0.040 (1)
C300.7819 (2)0.3412 (2)0.2421 (2)0.035 (1)
H10.99040.26280.30800.1013*
H21.08250.26400.27890.1013*
H31.00960.31260.24610.1013*
H40.85350.09070.30540.1044*
H50.89030.17200.32800.1044*
H60.81730.16920.27660.1044*
H70.89610.02850.22050.0757*
H80.82270.02150.18990.0757*
H90.89040.01930.14560.0757*
H101.03960.00350.10190.0724*
H110.99710.05780.05560.0724*
H121.09190.06920.07730.0724*
H131.17570.18140.16530.0898*
H141.12700.26120.15550.0898*
H151.12970.19880.09980.0898*
H160.93260.13220.04190.0467*
H170.87320.16490.09630.0467*
H180.93400.22220.05910.0467*
H190.87240.34220.03750.0463*
H200.77640.35690.05410.0463*
H210.81320.38520.01210.0463*
H220.61480.29260.09540.0451*
H230.69370.34180.11840.0451*
H240.65650.35460.04920.0451*
H250.67160.14880.15870.0473*
H260.60360.14360.10360.0473*
H270.66860.07460.11380.0473*
H280.77070.01700.05820.0462*
H290.85830.03190.02410.0462*
H300.77460.02700.01680.0462*
H311.03260.30600.03100.0469*
H321.13060.40890.01880.0555*
H331.11860.52010.08670.0576*
H341.01270.52270.16710.0441*
H350.92150.51600.24170.0393*
H360.81430.50510.32050.0490*
H370.72520.39200.32150.0481*
H380.74540.29580.24200.0414*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.0253 (1)0.0195 (1)0.0236 (1)0.0008 (1)0.0028 (1)0.0020 (1)
N10.035 (2)0.029 (2)0.029 (2)0.006 (1)0.003 (1)0.002 (1)
N20.027 (1)0.025 (1)0.028 (2)0.002 (1)0.001 (1)0.001 (1)
C10.053 (3)0.032 (2)0.037 (2)0.013 (2)0.022 (2)0.007 (2)
C20.053 (3)0.044 (2)0.023 (2)0.024 (2)0.005 (2)0.007 (2)
C30.036 (2)0.027 (2)0.038 (2)0.005 (2)0.007 (2)0.006 (2)
C40.037 (2)0.036 (2)0.028 (2)0.016 (2)0.003 (2)0.002 (2)
C50.027 (2)0.038 (2)0.048 (2)0.004 (2)0.010 (2)0.004 (2)
C60.029 (2)0.030 (2)0.021 (2)0.000 (1)0.002 (1)0.004 (1)
C70.030 (2)0.021 (2)0.021 (2)0.001 (1)0.003 (1)0.002 (1)
C80.023 (2)0.026 (2)0.028 (2)0.004 (1)0.004 (2)0.001 (1)
C90.027 (2)0.024 (2)0.029 (2)0.006 (1)0.002 (1)0.000 (1)
C100.027 (2)0.020 (2)0.029 (2)0.001 (1)0.007 (1)0.005 (1)
C110.115 (5)0.061 (3)0.077 (4)0.033 (3)0.066 (3)0.032 (3)
C120.115 (4)0.097 (4)0.049 (3)0.066 (3)0.038 (3)0.037 (3)
C130.064 (3)0.043 (3)0.082 (3)0.005 (2)0.012 (3)0.024 (2)
C140.063 (3)0.074 (3)0.044 (3)0.035 (2)0.007 (2)0.015 (2)
C150.030 (2)0.081 (4)0.114 (4)0.002 (2)0.011 (2)0.024 (3)
C160.043 (3)0.040 (2)0.034 (2)0.001 (2)0.003 (2)0.006 (2)
C170.048 (2)0.032 (2)0.036 (2)0.002 (2)0.000 (2)0.006 (2)
C180.036 (2)0.034 (2)0.043 (2)0.008 (2)0.003 (2)0.000 (2)
C190.037 (2)0.037 (2)0.044 (2)0.008 (2)0.005 (2)0.004 (2)
C200.039 (2)0.031 (2)0.045 (2)0.002 (2)0.005 (2)0.006 (2)
C210.044 (2)0.040 (2)0.033 (2)0.004 (2)0.009 (2)0.006 (2)
C220.046 (2)0.060 (3)0.033 (2)0.017 (2)0.011 (2)0.001 (2)
C230.053 (3)0.041 (3)0.050 (3)0.022 (2)0.008 (2)0.001 (2)
C240.043 (2)0.028 (2)0.040 (2)0.007 (2)0.001 (2)0.002 (2)
C250.028 (2)0.023 (2)0.029 (2)0.001 (1)0.004 (1)0.002 (1)
C260.026 (2)0.024 (2)0.025 (2)0.001 (1)0.006 (1)0.002 (1)
C270.034 (2)0.029 (2)0.036 (2)0.002 (2)0.006 (2)0.006 (1)
C280.041 (2)0.046 (2)0.035 (2)0.009 (2)0.003 (2)0.013 (2)
C290.034 (2)0.052 (2)0.035 (2)0.008 (2)0.006 (2)0.004 (2)
C300.033 (2)0.033 (2)0.038 (2)0.001 (2)0.005 (2)0.002 (2)
Geometric parameters (Å, °) top
SR1—N12.624 (3)C21—C221.378 (5)
SR1—N22.676 (3)C22—C231.370 (5)
SR1—C12.841 (3)C23—C241.378 (5)
SR1—C22.812 (3)C24—C251.392 (4)
SR1—C32.819 (3)C25—C261.495 (4)
SR1—C42.838 (3)C26—C271.393 (4)
SR1—C52.869 (3)C27—C281.374 (5)
SR1—C62.830 (3)C28—C291.380 (5)
SR1—C72.840 (3)C29—C301.382 (5)
SR1—C82.841 (3)C11—H10.950
SR1—C92.818 (3)C11—H20.950
SR1—C102.815 (3)C11—H30.950
SR1—Cg12.5711 (3)C12—H40.950
SR1—Cg22.5608 (3)C12—H50.950
N1—C211.339 (4)C12—H60.950
N1—C251.346 (4)C13—H70.950
N2—C261.349 (4)C13—H80.950
N2—C301.334 (4)C13—H90.950
C1—C21.394 (5)C14—H100.950
C1—C51.402 (5)C14—H110.950
C1—C111.520 (5)C14—H120.950
C1—Cg11.189 (4)C15—H130.950
C2—C31.419 (5)C15—H140.950
C2—C121.512 (5)C15—H150.950
C2—Cg11.199 (4)C16—H160.950
C3—C41.412 (5)C16—H170.950
C3—C131.506 (5)C16—H180.950
C3—Cg11.207 (4)C17—H190.950
C4—C51.396 (5)C17—H200.950
C4—C141.510 (5)C17—H210.950
C4—Cg11.189 (3)C18—H220.950
C5—C151.508 (6)C18—H230.950
C5—Cg11.190 (4)C18—H240.950
C6—C71.402 (4)C19—H250.950
C6—C101.416 (4)C19—H260.950
C6—C161.508 (5)C19—H270.950
C6—Cg21.199 (3)C20—H280.950
C7—C81.418 (4)C20—H290.950
C7—C171.509 (5)C20—H300.950
C7—Cg21.197 (3)C21—H310.950
C8—C91.412 (4)C22—H320.950
C8—C181.503 (4)C23—H330.950
C8—Cg21.206 (3)C24—H340.950
C9—C101.413 (4)C27—H350.950
C9—C191.513 (4)C28—H360.950
C9—Cg21.203 (3)C29—H370.950
C10—C201.505 (4)C30—H380.950
C10—Cg21.201 (3)
SR1···N12.624 (3)SR1···C32.819 (3)
SR1···N22.676 (3)SR1···C62.830 (3)
SR1···C12.841 (3)SR1···C42.838 (3)
SR1···C22.812 (3)SR1···C72.840 (3)
SR1···C32.819 (3)SR1···C82.841 (3)
SR1···C42.838 (3)SR1···C12.841 (3)
SR1···C52.869 (3)SR1···C52.869 (3)
SR1···C62.830 (3)SR1···C213.465 (4)
SR1···C72.840 (3)SR1···C303.537 (4)
SR1···C82.841 (3)SR1···C253.540 (3)
SR1···C92.818 (3)SR1···C263.562 (3)
SR1···C102.815 (3)N1···C173.497 (4)
SR1···Cg12.5711 (3)N1···C53.562 (4)
SR1···Cg22.5608 (3)N1···C153.565 (5)
SR1···Cg22.5608 (3)N2···C113.455 (5)
SR1···Cg12.5711 (3)C4···C27i3.540 (5)
SR1···N12.624 (3)C9···C22ii3.538 (5)
SR1···N22.676 (3)C11···C263.500 (5)
SR1···C22.812 (3)C12···C24i3.589 (5)
SR1···C102.815 (3)C15···C213.371 (6)
SR1···C92.818 (3)
N1—SR1—N261.32 (8)SR1—C7—C17118.0 (2)
N1—SR1—C184.1 (1)SR1—C7—Cg264.4 (1)
N1—SR1—C2111.7 (1)C6—C7—C8108.4 (3)
N1—SR1—C3127.42 (9)C6—C7—C17126.3 (3)
N1—SR1—C4105.55 (10)C6—C7—Cg254.3 (2)
N1—SR1—C580.72 (9)C8—C7—C17125.2 (3)
N1—SR1—C697.99 (9)C8—C7—Cg254.1 (2)
N1—SR1—C783.55 (9)C17—C7—Cg2177.6 (3)
N1—SR1—C8100.70 (9)SR1—C8—C775.5 (2)
N1—SR1—C9128.80 (9)SR1—C8—C974.7 (2)
N1—SR1—C10126.83 (9)SR1—C8—C18119.2 (2)
N1—SR1—Cg1102.33 (6)SR1—C8—Cg264.3 (1)
N1—SR1—Cg2108.44 (6)C7—C8—C9107.6 (3)
N2—SR1—C181.48 (9)C7—C8—C18125.4 (3)
N2—SR1—C288.69 (9)C7—C8—Cg253.5 (2)
N2—SR1—C3117.64 (9)C9—C8—C18126.9 (3)
N2—SR1—C4128.44 (9)C9—C8—Cg254.0 (2)
N2—SR1—C5104.27 (9)C18—C8—Cg2176.3 (3)
N2—SR1—C6125.91 (9)SR1—C9—C876.4 (2)
N2—SR1—C797.29 (8)SR1—C9—C1075.4 (2)
N2—SR1—C885.32 (8)SR1—C9—C19115.5 (2)
N2—SR1—C9104.69 (9)SR1—C9—Cg265.3 (1)
N2—SR1—C10132.08 (8)C8—C9—C10108.1 (3)
N2—SR1—Cg1104.87 (6)C8—C9—C19125.5 (3)
N2—SR1—Cg2110.07 (6)C8—C9—Cg254.2 (2)
C1—SR1—C228.5 (1)C10—C9—C19126.4 (3)
C1—SR1—C347.4 (1)C10—C9—Cg253.9 (2)
C1—SR1—C446.96 (10)C19—C9—Cg2179.2 (3)
C1—SR1—C528.4 (1)SR1—C10—C676.0 (2)
C1—SR1—C6149.9 (1)SR1—C10—C975.6 (2)
C1—SR1—C7166.5 (1)SR1—C10—C20120.5 (2)
C1—SR1—C8161.6 (1)SR1—C10—Cg265.4 (1)
C1—SR1—C9145.7 (1)C6—C10—C9107.9 (3)
C1—SR1—C10140.70 (10)C6—C10—C20125.2 (3)
C1—SR1—Cg124.75 (7)C6—C10—Cg253.8 (2)
C1—SR1—Cg2165.79 (7)C9—C10—C20126.5 (3)
C2—SR1—C329.20 (10)C9—C10—Cg254.1 (2)
C2—SR1—C447.49 (10)C20—C10—Cg2174.0 (3)
C2—SR1—C547.1 (1)N1—C21—C22123.8 (3)
C2—SR1—C6143.0 (1)C21—C22—C23117.7 (3)
C2—SR1—C7164.6 (1)C22—C23—C24120.0 (3)
C2—SR1—C8139.0 (1)C23—C24—C25119.2 (3)
C2—SR1—C9117.2 (1)N1—C25—C24121.2 (3)
C2—SR1—C10118.9 (1)N1—C25—C26116.8 (3)
C2—SR1—Cg125.23 (7)C24—C25—C26122.0 (3)
C2—SR1—Cg2139.88 (9)N2—C26—C25116.5 (3)
C3—SR1—C428.92 (10)N2—C26—C27121.5 (3)
C3—SR1—C547.25 (10)C25—C26—C27122.0 (3)
C3—SR1—C6114.19 (10)C26—C27—C28119.3 (3)
C3—SR1—C7140.88 (10)C27—C28—C29119.7 (3)
C3—SR1—C8131.80 (10)C28—C29—C30117.6 (3)
C3—SR1—C9103.18 (9)N2—C30—C29124.1 (3)
C3—SR1—C1093.82 (10)SR1—Cg1—C190.4 (2)
C3—SR1—Cg125.35 (7)SR1—Cg1—C288.7 (2)
C3—SR1—Cg2118.38 (7)SR1—Cg1—C388.9 (2)
C4—SR1—C528.31 (10)SR1—Cg1—C490.3 (2)
C4—SR1—C6104.51 (10)SR1—Cg1—C591.9 (2)
C4—SR1—C7132.45 (9)C1—Cg1—C271.4 (3)
C4—SR1—C8144.42 (10)C1—Cg1—C3143.7 (3)
C4—SR1—C9118.07 (10)C1—Cg1—C4144.1 (3)
C4—SR1—C1096.86 (9)C1—Cg1—C572.2 (3)
C4—SR1—Cg124.78 (7)C2—Cg1—C372.3 (3)
C4—SR1—Cg2120.99 (7)C2—Cg1—C4144.5 (3)
C5—SR1—C6122.0 (1)C2—Cg1—C5143.6 (3)
C5—SR1—C7142.7 (1)C3—Cg1—C472.2 (2)
C5—SR1—C8169.5 (1)C3—Cg1—C5144.1 (2)
C5—SR1—C9146.35 (10)C4—Cg1—C571.8 (2)
C5—SR1—C10123.37 (10)SR1—Cg2—C690.1 (1)
C5—SR1—Cg124.49 (7)SR1—Cg2—C790.7 (1)
C5—SR1—Cg2144.63 (8)SR1—Cg2—C890.5 (2)
C6—SR1—C728.63 (9)SR1—Cg2—C989.4 (1)
C6—SR1—C847.57 (9)SR1—Cg2—C1089.3 (1)
C6—SR1—C947.77 (9)C6—Cg2—C771.6 (2)
C6—SR1—C1029.05 (9)C6—Cg2—C8144.0 (2)
C6—SR1—Cg1128.95 (7)C6—Cg2—C9144.3 (2)
C6—SR1—Cg225.08 (6)C6—Cg2—C1072.3 (2)
C7—SR1—C828.92 (9)C7—Cg2—C872.4 (2)
C7—SR1—C947.60 (9)C7—Cg2—C9144.1 (2)
C7—SR1—C1047.55 (9)C7—Cg2—C10143.9 (2)
C7—SR1—Cg1157.22 (7)C8—Cg2—C971.7 (2)
C7—SR1—Cg224.93 (6)C8—Cg2—C10143.8 (2)
C8—SR1—C928.89 (9)C9—Cg2—C1072.0 (2)
C8—SR1—C1047.71 (9)C1—C11—H1109.470
C8—SR1—Cg1156.95 (7)C1—C11—H2109.470
C8—SR1—Cg225.12 (7)C1—C11—H3109.470
C9—SR1—C1029.06 (9)H1—C11—H2109.472
C9—SR1—Cg1128.52 (6)H1—C11—H3109.472
C9—SR1—Cg225.27 (6)H2—C11—H3109.473
C10—SR1—Cg1116.13 (6)C2—C12—H4109.470
C10—SR1—Cg225.25 (6)C2—C12—H5109.470
Cg1—SR1—Cg2141.38 (1)C2—C12—H6109.470
SR1—N1—C21118.3 (2)H4—C12—H5109.472
SR1—N1—C25122.9 (2)H4—C12—H6109.472
C21—N1—C25118.2 (3)H5—C12—H6109.473
SR1—N2—C26120.9 (2)C3—C13—H7109.470
SR1—N2—C30120.1 (2)C3—C13—H8109.470
C26—N2—C30117.8 (3)C3—C13—H9109.471
SR1—C1—C274.6 (2)H7—C13—H8109.472
SR1—C1—C576.9 (2)H7—C13—H9109.473
SR1—C1—C11117.2 (2)H8—C13—H9109.472
SR1—C1—Cg164.8 (1)C4—C14—H10109.469
C2—C1—C5108.5 (3)C4—C14—H11109.470
C2—C1—C11125.5 (4)C4—C14—H12109.470
C2—C1—Cg154.6 (2)H10—C14—H11109.474
C5—C1—C11125.9 (4)H10—C14—H12109.471
C5—C1—Cg153.9 (2)H11—C14—H12109.473
C11—C1—Cg1177.9 (3)C5—C15—H13109.470
SR1—C2—C176.9 (2)C5—C15—H14109.470
SR1—C2—C375.7 (2)C5—C15—H15109.469
SR1—C2—C12113.1 (2)H13—C15—H14109.473
SR1—C2—Cg166.1 (1)H13—C15—H15109.473
C1—C2—C3108.1 (3)H14—C15—H15109.473
C1—C2—C12127.5 (4)C6—C16—H16109.470
C1—C2—Cg154.0 (2)C6—C16—H17109.471
C3—C2—C12124.4 (4)C6—C16—H18109.470
C3—C2—Cg154.1 (2)H16—C16—H17109.471
C12—C2—Cg1178.3 (4)H16—C16—H18109.472
SR1—C3—C275.1 (2)H17—C16—H18109.473
SR1—C3—C476.3 (2)C7—C17—H19109.470
SR1—C3—C13118.1 (2)C7—C17—H20109.470
SR1—C3—Cg165.8 (1)C7—C17—H21109.470
C2—C3—C4106.9 (3)H19—C17—H20109.472
C2—C3—C13126.4 (4)H19—C17—H21109.473
C2—C3—Cg153.6 (2)H20—C17—H21109.471
C4—C3—C13126.5 (4)C8—C18—H22109.470
C4—C3—Cg153.3 (2)C8—C18—H23109.469
C13—C3—Cg1176.1 (3)C8—C18—H24109.470
SR1—C4—C374.8 (2)H22—C18—H23109.472
SR1—C4—C577.1 (2)H22—C18—H24109.473
SR1—C4—C14116.7 (2)H23—C18—H24109.473
SR1—C4—Cg165.0 (1)C9—C19—H25109.471
C3—C4—C5108.6 (3)C9—C19—H26109.470
C3—C4—C14126.2 (4)C9—C19—H27109.471
C3—C4—Cg154.5 (2)H25—C19—H26109.472
C5—C4—C14125.2 (4)H25—C19—H27109.472
C5—C4—Cg154.1 (2)H26—C19—H27109.472
C14—C4—Cg1178.2 (3)C10—C20—H28109.470
SR1—C5—C174.7 (2)C10—C20—H29109.469
SR1—C5—C474.6 (2)C10—C20—H30109.470
SR1—C5—C15120.4 (3)H28—C20—H29109.473
SR1—C5—Cg163.6 (1)H28—C20—H30109.473
C1—C5—C4107.9 (3)H29—C20—H30109.473
C1—C5—C15125.4 (4)N1—C21—H31118.110
C1—C5—Cg153.9 (2)C22—C21—H31118.110
C4—C5—C15126.5 (4)C21—C22—H32121.146
C4—C5—Cg154.1 (2)C23—C22—H32121.146
C15—C5—Cg1176.0 (3)C22—C23—H33120.023
SR1—C6—C776.1 (2)C24—C23—H33120.023
SR1—C6—C1074.9 (2)C23—C24—H34120.398
SR1—C6—C16117.4 (2)C25—C24—H34120.399
SR1—C6—Cg264.8 (1)C26—C27—H35120.349
C7—C6—C10108.0 (3)C28—C27—H35120.348
C7—C6—C16126.4 (3)C27—C28—H36120.163
C7—C6—Cg254.1 (2)C29—C28—H36120.164
C10—C6—C16125.6 (3)C28—C29—H37121.225
C10—C6—Cg253.9 (2)C30—C29—H37121.224
C16—C6—Cg2177.7 (3)N2—C30—H38117.935
SR1—C7—C675.3 (2)C29—C30—H38117.936
SR1—C7—C875.6 (2)
Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (ii) x−1/2, −y+1/2, −z.
Table 1
Selected geometric parameters (Å)
top
SR1—N12.624 (3)SR1—Cg12.5711 (3)
SR1—N22.676 (3)SR1—Cg22.5608 (3)
C4···C27i3.540 (5)C12···C24i3.589 (5)
C9···C22ii3.538 (5)
Symmetry codes: (i) −x+2, y−1/2, −z+1/2; (ii) x−1/2, −y+1/2, −z.
Acknowledgements top

We thank Dr Fred Hollander and Professors Kenneth Raymond and Richard A. Andersen.

references
References top

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