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Crystal structures of two charge–transfer com­plexes of benzo[1,2-c:3,4-c′:5,6-c′′]tri­thio­phene (D3h-BTT)

aDepartment of Chemistry and Biochemistry, Loyola University, New Orleans, LA, 70118, USA, and bDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USA
*Correspondence e-mail: qqin@loyno.edu

Edited by M. Zeller, Purdue University, USA (Received 9 August 2019; accepted 24 September 2019; online 30 September 2019)

Benzo[1,2-c:3,4-c′:5,6-c′′]tri­thio­phene (D3h-BTT) is an easily prepared electron donor that readily forms charge–transfer complexes with organic acceptors. We report here two crystal structures of its charge–transfer complexes with 7,7,8,8-tetra­cyano­quinodi­methane (TCNQ) and buckminsterfullerene (C60). The D3h-BTT·TCNQ complex, C12H6S3·C12H4N4, crystallizes with mixed layers of donors and acceptors, with an estimated degree of charge transfer at 0.09 e. In the D3h-BTT·C60·toluene complex, C12H6S3·C60·C7H8, the central ring of BTT is `squeezed' by the C60 mol­ecules from both faces. However, the degree of charge transfer is low. The C60 unit is disordered over two sites in a 0.766 (3):0.234 (3) ratio and was refined as a two-component inversion twin.

1. Chemical context

Conjugated sulfur-containing aromatic mol­ecules remain the most popular choices for the preparation of organic electronic materials. They are typically electron-rich. Their planar shapes and the large 3p orbitals on sulfur atoms allow extensive inter­molecular orbital overlap in the solid state. Both of these features make them very good candidates as donors in binary charge–transfer (CT) complexes (Holiday et al., 2014[Holliday, S., Donaghey, J. E. & McCulloch, I. (2014). Chem. Mater. 26, 647-663.]). Although CT complexes have long been known, their potential as electronic materials has not been noted until relatively recently (Goetz et al., 2014[Goetz, K. P., Vermeulen, D., Payne, M. E., Kloc, C., McNeil, L. E. & Jurchescu, O. D. (2014). J. Mater. Chem. C. 2, 3065-3076.]). Previous reports indicate that binary charge–transfer (CT) complexes show high conductivity and other promising optoelectronic properties such as ambipolar transport and photoconductivity (Goetz et al., 2014[Goetz, K. P., Vermeulen, D., Payne, M. E., Kloc, C., McNeil, L. E. & Jurchescu, O. D. (2014). J. Mater. Chem. C. 2, 3065-3076.]). We recently prepared and studied the structures and properties of CT complexes using C3h-symmetric benzotri­thio­phene (C3h-BTT) as the donor (Qin et al., 2017[Qin, Q., Mague, J. T., Moses, K. Z., Carnicom, E. M. & Cava, R. J. (2017). CrystEngComm, 19, 6355-6364.]) with a variety of organic acceptors. The D3h isomer of benzotri­thio­phene (D3h-BTT) is the most highly symmetric isomer of the BTTs, and all three of its sulfur atoms point away radially from the central ring. It is also one of the most easily prepared BTT isomers (Hart et al., 1978[Hart, H. & Sasaoka, M. (1978). J. Am. Chem. Soc. 100, 4326-4327.]). The outwardly directed sulfur atoms might maximize inter­molecular S–S contact, a feature that has proven important in promoting high electrical conductivity in some organic conductors (Saito et al., 2011[Saito, G. & Yoshida, Y. (2011). Chem. Rev. 11, 124-145.]). Although Hart et al. reported that D3h-BTT formed CT complexes with several acceptor mol­ecules including TCNQ, no structural information for any of the CT complexes was provided. In this communication, we report the X-ray crystal structures of the CT complexes D3h-BTT·TCNQ and D3h-BTT·C60·toluene, the latter of which exhibits the second closest pair of bilateral arene–C60 contacts.

[Scheme 1]

2. Structural Commentary

D3h-BTT·TCNQ

D3h-BTT forms a 1:1 binary charge–transfer complex with TCNQ, in the space group P21/n. The asymmetric unit (Fig. 1[link]) consists of four independent pairs of donor and acceptor mol­ecules arranged in two columns along the a-axis of the unit cell. Within the columns, D3h-BTT and TCNQ are stacked pairwise. The π faces of these planar mol­ecules are roughly parallel. The closest donor–acceptor distance is at 3.396 (3) Å (C43⋯C87). The closest contact between the two columns is 3.209 (3) Å (N1⋯S8).

[Figure 1]
Figure 1
The asymmetric unit of D3h-BTT·TCNQ. Carbon atom labels have been omitted for clarity.

Two methods were used to estimate the extent of charge transfer for the TCNQ complexes. The first is based on bond-distance ratios in the acceptor mol­ecules. The degree of charge transfer is given by ρ = (αxα0)/(α1α0), where α is the ratio of bond distances c/(b + d) for the indicated bonds in the TCNQ derivative in Fig. 2[link]. (Kistenmacher et al., 1982[Kistenmacher, T. J., Emge, T. J., Bloch, A. N. & Cowan, D. O. (1982). Acta Cryst. B38, 1193-1199.]; Sugano et al., 1988[Sugano, T., Hashida, T., Kobayashi, A., Kobayashi, H. & Kinoshita, M. (1988). Bull. Chem. Soc. Jpn, 61, 2303-2308.]).

[Figure 2]
Figure 2
Bonds in TCNQ used to estimate the degree of CT, ρ.

The degree of charge transfer based on the bond ratio is 0.09 e. This is very close to the degree of charge transfer of C3h-BTT·TCNQ·toluene (0.10 e). A second method utilizes infrared spectroscopy. It has been shown that for TCNQ there is an excellent linear correlation of the degree of ionicity with the nitrile stretching frequency (νCN), and that the frequencies are relatively insensitive to the crystal environment (Chappell et al., 1981[Chappell, J. S., Bloch, A. N., Bryden, W. A., Maxfield, M., Poehler, T. O. & Cowan, D. O. (1981). J. Am. Chem. Soc. 103, 2442-2443.]). In D3h-BTT·TCNQ, a frequency of 2218 cm−1 was observed, a slight decrease of νCN from that in neutral TCNQ. This frequency is identical to that of the C3h-BTT·TCNQ·toluene complex and correlates to a charge transfer ρ of 0.20 e. Based on both methods, the degree of charge transfer in the two TCNQ complexes is nearly identical. This is not surprising, inasmuch as the HOMO–LUMO gaps for D3h-BTT and C3h-BTT only differ by 0.2–0.3 eV (Guo et al., 2011[Guo, X., Wang, S., Enkelmann, V., Baumgarten, M. & Müllen, K. (2011). Org. Lett. 13, 6062-6065.]).

D3h-BTT·C60·Toluene

D3h-BTT and C60 form a 1:1 complex with the inclusion of a toluene mol­ecule, which was used as the solvent for CT formation. The shortest donor–acceptor contact is between one of the carbons of the central `benzene' ring of D3h-BTT and C60 at 3.014 (6) Å (C50⋯C61). This distance is 0.39 Å shorter than the sum of the van der Waals radii for the two carbon atoms. On the other side of the BTT mol­ecule, a second C60 makes a contact of only 3.051 (6) Å to C66, the carbon adjacent to C61 (C23⋯C66) (Fig. 3[link]). The C60 unit is clearly disordered. Initial refinement with P21 as the space group led to elongated ellipsoids for the carbon atoms of C60. Refinement was noticeably improved and the ellipsoids became more reasonable in appearance using a model in which the C60 unit was disordered about a pseudo mirror plane.

[Figure 3]
Figure 3
BTT-D3h `squeezed' between two C60 mol­ecules in D3h-BTT·C60·toluene. The minor disordered fullerene moiety is omitted for clarity.

We attempted to estimate the charge transfer by comparing the C—C and C=C bond-length variations between those of the of D3h-BTT donor itself and those in the CT complex. However, the bond-ratio results were not informative. We compared the IR spectra of the CT complex with those of the donor and acceptor. The IR spectrum of the CT complex is not a simple sum of the spectra of the donor and acceptor, suggesting that there is charge transfer, but no qu­anti­tative estimate can be drawn from the data. In addition, a prelim­inary measure of the magnetic susceptibility showed diamagnetism, which suggests a very low degree of charge transfer to be present.

3. Supra­molecular features

In D3h-BTT·C60·toluene, the C60 mol­ecules form straight columns along the a-axis direction. These columns are sandwiched by corrugated sheets of D3h-BTT. Adjacent C60 columns form a zigzag pattern along the b-axis direction. The toluene mol­ecules reside as an array down the a axis in a pocket formed between the donor and acceptor. The toluene mol­ecule sits in an edge-to-face relationship with the π-system of the donor but it showed no particular close contact with either the donor or the acceptor (Figs. 4[link] and 5[link]).

[Figure 4]
Figure 4
Packing of BTT-D3h·C60·toluene viewed along the a-axis direction. Minor disordered atoms are omitted for clarity.
[Figure 5]
Figure 5
Packing of BTT-D3h·C60·toluene viewed along the c-axis direction. Minor disordered atoms are omitted for clarity.

4. Database survey

An extensive search of the Cambridge Structural Database (Version 5.40, update of May 2019; Groom et al., 2016[Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171-179.]) for close C60–arene contacts found only one example in which two C60 mol­ecules make contacts shorter than 3.05 Å to carbon atoms on both sides of an organic π-system. In that case (CSD refcode VOPNEV; Sun et al. 2014[Sun, J., Lu, X., Ishikawa, M., Nakano, Y., Zhang, S., Zhao, J., Shao, Y., Wang, Z., Yamochi, H. & Shao, X. (2014). J. Mater. Chem. C. 2, 8071-8076.]), two C60 mol­ecules touch a substituted ethyl­ene that lies on a center of inversion. The two (symmetry-related) contact distances are 3.013 Å. The present case, with contacts of 3.014 (6) and 3.051 (6) Å on the two sides of the central aromatic ring of the donor, yields the next smallest sum of contact distances 6.065 (12) Å] after the pair in VOPNEV (6.026 Å).

5. Synthesis and crystallization

D3h-BTT was prepared by a literature procedure (Hart et al., 1978[Hart, H. & Sasaoka, M. (1978). J. Am. Chem. Soc. 100, 4326-4327.]).

D3h-BTT·TCNQ: A solution of D3h-BTT (10 mg, 4.1 mmol) in aceto­nitrile (3 mL) and a solution of TCNQ (8.3 mg, 4.1 mmol) in aceto­nitrile (3 mL) were mixed. This solution was then left to evaporate slowly in the dark at room temperature. After 30% of solvent had evaporated, dark needles formed in the test tube. We note that the color of TCNQ solution is green, but it turns dark immediately upon mixing with a solution of D3h-BTT, which is almost colorless.

D3h-BTT·C60·Toluene: D3h-BTT (5 mg, 2.0 mmol) was dissolved in toluene (1.5 mL). C60 (14 mg, 4.0 mmol) was dissolved in toluene (4 mL) to give a dark-purple solution. C60 is sparingly soluble in toluene, and this solution was warmed and filtered before mixing with the solution of D3h-BTT. The mixture was warmed briefly, and then it was left to evaporate in the dark at room temperature. Dark, square plates of the CT complex formed upon complete solvent evaporation.

6. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1[link]. In the final stages of the refinement of D3h-BTT·C60·toluene, it became evident that there was disorder in the C60 portion. The refinement was continued using two orientations of the C60 portion, starting with idealized units and continuing with allowing them to `relax' somewhat subject to the restraints ISOR 0.01 and SIMU 0.01 for all their carbon atoms. In addition, the geometries of the two orientations were restrained to be similar using a SAME instruction for the second component. The final refined occupancies for the two components are 0.766 (3) and 0.234 (3). Additionally, the structure was refined as two-component inversion twin. Hydrogen atoms in both structures were included as riding contributions with isotropic displacement parameters tied to those of the attached atoms with C—H distances of 0.93, 0.95 or 0.98 Å, and Uiso(H) equal to 1.2 or 1.5 times Ueq(C) of the carrier atom. Selected H atoms in D3h-BTT·C60·toluene were freely refined (H67–H72).

Table 1
Experimental details

  D3h-BTT·TCNQ (D3h-BTT·C60·toluene)
Crystal data
Chemical formula C12H6S3·C12H4N4 C12H6S3·C60·C7H8
Mr 450.54 1059.08
Crystal system, space group Monoclinic, P21/n Monoclinic, P21
Temperature (K) 298 150
a, b, c (Å) 14.2567 (3), 39.0280 (7), 15.2295 (3) 10.0139 (6), 17.4327 (10), 13.0286 (8)
β (°) 100.136 (1) 108.816 (2)
V3) 8341.6 (3) 2152.8 (2)
Z 16 2
Radiation type Cu Kα Cu Kα
μ (mm−1) 3.41 2.05
Crystal size (mm) 0.37 × 0.11 × 0.07 0.33 × 0.30 × 0.03
 
Data collection
Diffractometer Bruker D8 VENTURE PHOTON 100 CMOS Bruker D8 VENTURE PHOTON 100 CMOS
Absorption correction Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.]) Multi-scan (SADABS; Krause et al., 2015[Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3-10.])
Tmin, Tmax 0.37, 0.80 0.76, 0.94
No. of measured, independent and observed [I > 2σ(I)] reflections 69033, 15720, 11912 16787, 7520, 7066
Rint 0.050 0.035
(sin θ/λ)max−1) 0.610 0.625
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.044, 0.112, 1.03 0.042, 0.112, 1.04
No. of reflections 15720 7520
No. of parameters 1118 1307
No. of restraints 0 3769
H-atom treatment H-atom parameters constrained H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.47, −0.57 0.33, −0.26
Absolute structure Refined as an inversion twin
Absolute structure parameter 0.36 (2)
Computer programs: APEX3 and SAINT (Bruker, 2016[Bruker (2016). APEX3, SADABS and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXT (Sheldrick, 2015a[Sheldrick, G. M. (2015a). Acta Cryst. A71, 3-8.]), SHELXL2018/1 (Sheldrick, 2015b[Sheldrick, G. M. (2015b). Acta Cryst. C71, 3-8.]), DIAMOND (Brandenburg & Putz, 2012[Brandenburg, K. & Putz, H. (2012). DIAMOND, Crystal Impact GbR, Bonn, Germany.]) and SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]).

Supporting information


Computing details top

For both structures, data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016). Program(s) used to solve structure: SHELXT (Sheldrick, 2015a) for (I); SHELXT (Sheldrick, 2015a) for (II). Program(s) used to refine structure: SHELXL2018/1 (Sheldrick, 2015b) for (I); SHELXL2018/1 (Sheldrick, 2015b) for (II). For both structures, molecular graphics: DIAMOND (Brandenburg & Putz, 2012); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Benzo[1,2-c:3,4-c':5,6-c'']trithiophene–7,7,8,8-tetracyanoquinodimethane (I) top
Crystal data top
C12H6S3·C12H4N4F(000) = 3680
Mr = 450.54Dx = 1.435 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 14.2567 (3) ÅCell parameters from 9404 reflections
b = 39.0280 (7) Åθ = 3.3–69.9°
c = 15.2295 (3) ŵ = 3.41 mm1
β = 100.136 (1)°T = 298 K
V = 8341.6 (3) Å3Column, black
Z = 160.37 × 0.11 × 0.07 mm
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS
diffractometer
15720 independent reflections
Radiation source: INCOATEC IµS micro-focus source11912 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.050
ω scansθmax = 70.1°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
h = 1717
Tmin = 0.37, Tmax = 0.80k = 4747
69033 measured reflectionsl = 1818
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)] = 0.044H-atom parameters constrained
wR(F2) = 0.112 w = 1/[σ2(Fo2) + (0.0446P)2 + 3.140P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.001
15720 reflectionsΔρmax = 0.47 e Å3
1118 parametersΔρmin = 0.57 e Å3
0 restraintsExtinction correction: SHELXL2018/1 (Sheldrick 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00038 (2)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
S10.84055 (6)0.39144 (2)0.49559 (4)0.0749 (2)
S20.83062 (6)0.50480 (2)0.79935 (5)0.06945 (19)
S30.97852 (6)0.35327 (2)0.90678 (4)0.06507 (18)
C490.88457 (15)0.39131 (6)0.66490 (14)0.0441 (5)
C500.84862 (16)0.42488 (6)0.64055 (14)0.0474 (5)
C510.84686 (16)0.45071 (6)0.70970 (15)0.0469 (5)
C520.87809 (16)0.44200 (5)0.80186 (15)0.0449 (5)
C530.91165 (15)0.40751 (5)0.82677 (14)0.0426 (5)
C540.91554 (15)0.38240 (5)0.75838 (14)0.0421 (5)
C550.88401 (19)0.37071 (7)0.59225 (16)0.0574 (6)
H550.9048840.3480900.5953660.069*
C560.8224 (2)0.42822 (7)0.55060 (17)0.0648 (7)
H560.7974770.4482150.5224760.078*
C570.81906 (19)0.48428 (6)0.70003 (18)0.0602 (6)
H570.7964950.4946060.6453480.072*
C580.87337 (19)0.46929 (6)0.85742 (17)0.0567 (6)
H580.8913010.4684820.9191300.068*
C590.94359 (18)0.39493 (6)0.91007 (15)0.0546 (6)
H590.9460340.4075190.9622700.066*
C600.95148 (18)0.35195 (6)0.79388 (16)0.0533 (6)
H600.9600980.3327470.7600260.064*
N10.2591 (2)0.43047 (6)0.33043 (17)0.0854 (8)
N20.1476 (2)0.42514 (7)0.04713 (18)0.0909 (9)
N30.00125 (19)0.22220 (7)0.09289 (17)0.0787 (7)
N40.08798 (18)0.22423 (6)0.37656 (17)0.0734 (6)
C10.2214 (2)0.41435 (6)0.27299 (17)0.0598 (6)
C20.17541 (18)0.39441 (6)0.19893 (16)0.0524 (5)
C30.1598 (2)0.41159 (6)0.11411 (18)0.0626 (7)
C40.14938 (16)0.36084 (6)0.20744 (15)0.0468 (5)
C50.16313 (16)0.34399 (6)0.29316 (14)0.0478 (5)
H50.1905360.3560080.3439600.057*
C60.13704 (16)0.31135 (6)0.30055 (15)0.0477 (5)
H60.1455910.3011480.3565830.057*
C70.09582 (15)0.29167 (6)0.22303 (14)0.0443 (5)
C80.08292 (16)0.30846 (6)0.13756 (15)0.0500 (5)
H80.0564950.2963810.0865450.060*
C90.10842 (16)0.34123 (6)0.13049 (15)0.0504 (5)
H90.0993900.3514910.0745290.060*
C100.06977 (16)0.25799 (6)0.22977 (16)0.0489 (5)
C110.08081 (18)0.23987 (6)0.31212 (18)0.0543 (6)
C120.02986 (18)0.23842 (6)0.15278 (17)0.0553 (6)
S40.89924 (5)0.26364 (2)0.44991 (4)0.06419 (18)
S50.89951 (5)0.38717 (2)0.17110 (5)0.06666 (19)
S60.74345 (6)0.23932 (2)0.03393 (4)0.06735 (19)
C610.81337 (15)0.26352 (5)0.18689 (14)0.0422 (5)
C620.84797 (15)0.26921 (5)0.28141 (14)0.0426 (5)
C630.88671 (15)0.30189 (5)0.31239 (14)0.0442 (5)
C640.88625 (15)0.33001 (5)0.24852 (15)0.0444 (5)
C650.85021 (15)0.32449 (5)0.15600 (15)0.0448 (5)
C660.81512 (15)0.29083 (5)0.12405 (14)0.0436 (5)
C670.85041 (17)0.24630 (6)0.35012 (15)0.0521 (5)
H670.8279630.2239190.3428580.063*
C680.91787 (18)0.30205 (6)0.40273 (16)0.0561 (6)
H680.9458400.3208730.4345120.067*
C690.91584 (18)0.36313 (6)0.26580 (19)0.0588 (6)
H690.9415950.3714140.3221440.071*
C700.85299 (17)0.35368 (6)0.10659 (18)0.0552 (6)
H700.8320130.3549960.0453060.066*
C710.77918 (19)0.28094 (6)0.03891 (16)0.0578 (6)
H710.7747460.2952470.0104920.069*
C720.77642 (18)0.23411 (6)0.14584 (16)0.0527 (6)
H720.7700850.2136770.1756730.063*
N50.0065 (3)0.55087 (8)0.6289 (2)0.1136 (11)
N60.1009 (3)0.53006 (8)0.9116 (2)0.1167 (12)
N70.20976 (18)0.32793 (5)0.79665 (16)0.0666 (6)
N80.1443 (3)0.35063 (8)0.51307 (18)0.1000 (10)
C130.0348 (2)0.53153 (7)0.6840 (2)0.0784 (9)
C140.0698 (2)0.50701 (6)0.7522 (2)0.0634 (7)
C150.0866 (3)0.51971 (7)0.8411 (2)0.0794 (9)
C160.08646 (17)0.47346 (6)0.73223 (17)0.0534 (6)
C170.12012 (17)0.44925 (6)0.80242 (16)0.0516 (5)
H170.1286740.4563150.8616100.062*
C180.13914 (16)0.41679 (6)0.78343 (15)0.0485 (5)
H180.1597530.4015580.8297680.058*
C190.12832 (16)0.40499 (6)0.69263 (15)0.0470 (5)
C200.09238 (17)0.42897 (6)0.62247 (16)0.0546 (6)
H200.0830800.4218840.5632660.065*
C210.07233 (18)0.46135 (6)0.64201 (17)0.0585 (6)
H210.0486650.4763140.5958940.070*
C220.15167 (17)0.37213 (6)0.67347 (16)0.0505 (5)
C230.18467 (17)0.34764 (6)0.74240 (17)0.0516 (5)
C240.1464 (2)0.36010 (7)0.58407 (19)0.0651 (7)
S70.45070 (5)0.33951 (2)0.74534 (5)0.05738 (16)
S80.28412 (6)0.47068 (2)0.51692 (4)0.06695 (19)
S90.37613 (6)0.47960 (2)0.94335 (5)0.0723 (2)
C730.40777 (15)0.40025 (5)0.78651 (14)0.0438 (5)
C740.38254 (15)0.39779 (5)0.69105 (14)0.0420 (5)
C750.34447 (16)0.42764 (5)0.63916 (14)0.0434 (5)
C760.33288 (16)0.45949 (5)0.68329 (15)0.0447 (5)
C770.35436 (16)0.46162 (5)0.78007 (15)0.0447 (5)
C780.39107 (16)0.43212 (6)0.83154 (14)0.0453 (5)
C790.44628 (17)0.37044 (6)0.82335 (16)0.0526 (6)
H790.4676680.3673610.8841310.063*
C800.40149 (17)0.36586 (6)0.66086 (16)0.0508 (5)
H800.3888960.3593860.6011680.061*
C810.31984 (19)0.43039 (6)0.54856 (16)0.0552 (6)
H810.3223580.4123700.5090780.066*
C820.30046 (19)0.48487 (6)0.62408 (16)0.0563 (6)
H820.2887350.5072200.6403640.068*
C830.34359 (19)0.48894 (6)0.83340 (17)0.0581 (6)
H830.3209940.5102430.8119160.070*
C840.40570 (19)0.43872 (7)0.92096 (16)0.0581 (6)
H840.4291320.4227060.9645620.070*
N90.72274 (19)0.34886 (6)0.87636 (18)0.0768 (7)
N100.6576 (2)0.34271 (6)0.58647 (18)0.0805 (7)
N110.4812 (2)0.54939 (6)0.57408 (15)0.0775 (7)
N120.5506 (2)0.55348 (6)0.85586 (16)0.0849 (8)
C250.69586 (18)0.36239 (6)0.81055 (18)0.0550 (6)
C260.66168 (16)0.37944 (6)0.72796 (16)0.0494 (5)
C270.65884 (18)0.35911 (6)0.64893 (18)0.0566 (6)
C280.63244 (15)0.41299 (5)0.72477 (14)0.0436 (5)
C290.59686 (16)0.42969 (5)0.64131 (15)0.0474 (5)
H290.5933630.4175640.5882600.057*
C300.56859 (16)0.46263 (5)0.63902 (14)0.0465 (5)
H300.5456310.4729050.5843670.056*
C310.57332 (16)0.48223 (5)0.71983 (14)0.0437 (5)
C320.60779 (17)0.46534 (6)0.80345 (14)0.0487 (5)
H320.6104910.4773500.8565740.058*
C330.63603 (17)0.43252 (6)0.80562 (15)0.0489 (5)
H330.6583530.4221790.8603130.059*
C340.54562 (17)0.51595 (5)0.71695 (14)0.0466 (5)
C350.51007 (19)0.53373 (6)0.63650 (15)0.0526 (6)
C360.5492 (2)0.53617 (6)0.79555 (16)0.0573 (6)
S100.46319 (6)0.35807 (2)0.41424 (5)0.0803 (2)
S110.28792 (5)0.21874 (2)0.22857 (6)0.0743 (2)
S120.31096 (6)0.35350 (2)0.00664 (4)0.06436 (18)
C850.36342 (15)0.33969 (5)0.15849 (14)0.0439 (5)
C860.39724 (16)0.34094 (6)0.25398 (15)0.0476 (5)
C870.39319 (17)0.31054 (6)0.30705 (16)0.0525 (6)
C880.35319 (16)0.27905 (6)0.26459 (17)0.0516 (6)
C890.31797 (16)0.27810 (5)0.17079 (16)0.0469 (5)
C900.32373 (15)0.30874 (5)0.11668 (15)0.0442 (5)
C910.43345 (19)0.36839 (7)0.30488 (17)0.0602 (6)
H910.4408450.3901390.2820810.072*
C920.4277 (2)0.31677 (8)0.39511 (18)0.0712 (8)
H920.4313890.3002540.4395960.085*
C930.34102 (19)0.24779 (7)0.3036 (2)0.0685 (8)
H930.3598430.2432410.3640440.082*
C940.28058 (18)0.24686 (6)0.14272 (19)0.0593 (6)
H940.2544120.2416960.0838920.071*
C950.29310 (18)0.31296 (6)0.02765 (16)0.0533 (6)
H950.2654960.2956310.0102000.064*
C960.36077 (18)0.36586 (6)0.09813 (16)0.0550 (6)
H960.3835780.3878240.1128100.066*
N130.7165 (2)0.43205 (6)0.3054 (2)0.0913 (8)
N140.6326 (2)0.41094 (8)0.0233 (2)0.0984 (9)
N150.5910 (2)0.23135 (7)0.42366 (18)0.0826 (7)
N160.51627 (17)0.20817 (6)0.14068 (16)0.0693 (6)
C370.6901 (2)0.41224 (6)0.25165 (19)0.0623 (7)
C380.65620 (17)0.38776 (6)0.18357 (17)0.0529 (6)
C390.6429 (2)0.40055 (7)0.0943 (2)0.0650 (7)
C400.63911 (16)0.35419 (6)0.20266 (16)0.0474 (5)
C410.65520 (16)0.34202 (6)0.29330 (15)0.0496 (5)
H410.6791600.3569580.3393930.060*
C420.63616 (16)0.30945 (6)0.31230 (16)0.0502 (5)
H420.6471180.3021690.3713630.060*
C430.59909 (15)0.28564 (6)0.24280 (15)0.0466 (5)
C440.58559 (16)0.29757 (6)0.15162 (16)0.0511 (5)
H440.5633870.2824740.1053740.061*
C450.60463 (17)0.33007 (6)0.13286 (16)0.0512 (5)
H450.5954230.3372020.0736980.061*
C460.57684 (16)0.25262 (6)0.26187 (16)0.0497 (5)
C470.58572 (19)0.24062 (6)0.35168 (19)0.0580 (6)
C480.54294 (18)0.22815 (6)0.19383 (18)0.0533 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0959 (6)0.0910 (5)0.0356 (3)0.0076 (4)0.0058 (3)0.0051 (3)
S20.0870 (5)0.0435 (3)0.0730 (4)0.0036 (3)0.0007 (4)0.0051 (3)
S30.0829 (5)0.0601 (4)0.0482 (3)0.0125 (3)0.0005 (3)0.0126 (3)
C490.0428 (12)0.0518 (12)0.0378 (11)0.0036 (9)0.0071 (9)0.0004 (9)
C500.0487 (13)0.0562 (13)0.0361 (11)0.0012 (10)0.0046 (10)0.0052 (9)
C510.0475 (12)0.0469 (11)0.0443 (12)0.0015 (9)0.0029 (10)0.0047 (9)
C520.0477 (12)0.0442 (11)0.0411 (11)0.0041 (9)0.0027 (10)0.0014 (9)
C530.0427 (11)0.0460 (11)0.0378 (11)0.0043 (9)0.0033 (9)0.0015 (9)
C540.0409 (11)0.0444 (11)0.0408 (11)0.0032 (9)0.0068 (9)0.0005 (9)
C550.0661 (16)0.0644 (14)0.0413 (12)0.0023 (12)0.0081 (12)0.0056 (11)
C560.0796 (19)0.0694 (16)0.0436 (13)0.0074 (14)0.0058 (13)0.0087 (11)
C570.0686 (17)0.0509 (13)0.0564 (15)0.0024 (12)0.0021 (13)0.0075 (11)
C580.0677 (16)0.0498 (12)0.0493 (13)0.0018 (11)0.0009 (12)0.0049 (10)
C590.0657 (16)0.0573 (13)0.0384 (12)0.0002 (11)0.0023 (11)0.0017 (10)
C600.0602 (15)0.0492 (12)0.0502 (13)0.0040 (11)0.0090 (12)0.0013 (10)
N10.118 (2)0.0571 (13)0.0684 (16)0.0002 (14)0.0178 (16)0.0066 (12)
N20.128 (3)0.0706 (15)0.0647 (16)0.0065 (15)0.0089 (16)0.0093 (13)
N30.0828 (17)0.0795 (16)0.0707 (16)0.0114 (13)0.0049 (14)0.0265 (13)
N40.0771 (17)0.0714 (14)0.0670 (16)0.0029 (12)0.0003 (13)0.0032 (12)
C10.0738 (17)0.0462 (12)0.0530 (14)0.0064 (12)0.0060 (13)0.0028 (11)
C20.0555 (14)0.0518 (12)0.0466 (13)0.0067 (11)0.0001 (11)0.0035 (10)
C30.0782 (19)0.0515 (13)0.0531 (15)0.0019 (12)0.0023 (14)0.0025 (12)
C40.0419 (12)0.0543 (12)0.0424 (12)0.0061 (10)0.0022 (10)0.0067 (9)
C50.0501 (13)0.0537 (12)0.0362 (11)0.0022 (10)0.0020 (10)0.0077 (9)
C60.0474 (13)0.0572 (13)0.0365 (11)0.0030 (10)0.0017 (10)0.0038 (9)
C70.0360 (11)0.0532 (12)0.0428 (12)0.0032 (9)0.0045 (9)0.0090 (9)
C80.0477 (13)0.0620 (14)0.0383 (11)0.0014 (10)0.0023 (10)0.0124 (10)
C90.0518 (13)0.0584 (13)0.0387 (12)0.0029 (11)0.0016 (10)0.0047 (10)
C100.0415 (12)0.0558 (13)0.0485 (13)0.0030 (10)0.0049 (10)0.0075 (10)
C110.0500 (14)0.0546 (13)0.0558 (15)0.0024 (11)0.0024 (12)0.0087 (12)
C120.0543 (14)0.0556 (13)0.0550 (14)0.0030 (11)0.0068 (12)0.0129 (11)
S40.0804 (5)0.0743 (4)0.0371 (3)0.0056 (3)0.0084 (3)0.0057 (3)
S50.0687 (4)0.0444 (3)0.0905 (5)0.0013 (3)0.0239 (4)0.0107 (3)
S60.0868 (5)0.0655 (4)0.0451 (3)0.0074 (3)0.0013 (3)0.0053 (3)
C610.0402 (11)0.0472 (11)0.0393 (11)0.0045 (9)0.0075 (9)0.0038 (9)
C620.0410 (11)0.0481 (11)0.0394 (11)0.0025 (9)0.0087 (9)0.0047 (9)
C630.0433 (12)0.0486 (11)0.0421 (11)0.0031 (9)0.0110 (10)0.0018 (9)
C640.0406 (11)0.0427 (11)0.0519 (13)0.0023 (9)0.0135 (10)0.0007 (9)
C650.0406 (11)0.0465 (11)0.0492 (12)0.0079 (9)0.0138 (10)0.0066 (9)
C660.0439 (12)0.0488 (11)0.0388 (11)0.0057 (9)0.0090 (10)0.0038 (9)
C670.0579 (14)0.0560 (13)0.0424 (12)0.0052 (11)0.0084 (11)0.0036 (10)
C680.0620 (15)0.0609 (14)0.0454 (13)0.0052 (12)0.0097 (12)0.0073 (11)
C690.0576 (15)0.0495 (13)0.0710 (17)0.0007 (11)0.0158 (13)0.0050 (11)
C700.0545 (14)0.0533 (13)0.0601 (15)0.0077 (11)0.0162 (12)0.0132 (11)
C710.0711 (17)0.0596 (14)0.0413 (12)0.0049 (12)0.0063 (12)0.0076 (10)
C720.0603 (15)0.0505 (12)0.0465 (13)0.0023 (11)0.0068 (11)0.0024 (10)
N50.133 (3)0.0793 (19)0.126 (3)0.0074 (18)0.016 (2)0.0433 (19)
N60.189 (4)0.0684 (17)0.090 (2)0.001 (2)0.015 (2)0.0122 (16)
N70.0797 (16)0.0533 (12)0.0656 (14)0.0075 (11)0.0090 (12)0.0024 (11)
N80.145 (3)0.099 (2)0.0585 (16)0.0124 (19)0.0256 (17)0.0192 (14)
C130.089 (2)0.0539 (15)0.093 (2)0.0007 (14)0.0186 (18)0.0172 (15)
C140.0673 (17)0.0497 (13)0.0735 (18)0.0021 (12)0.0133 (14)0.0069 (12)
C150.109 (3)0.0457 (14)0.083 (2)0.0016 (15)0.015 (2)0.0017 (14)
C160.0507 (13)0.0489 (12)0.0610 (15)0.0041 (10)0.0106 (12)0.0049 (11)
C170.0582 (14)0.0479 (12)0.0478 (13)0.0053 (10)0.0069 (11)0.0007 (10)
C180.0515 (13)0.0479 (12)0.0453 (12)0.0044 (10)0.0060 (11)0.0038 (9)
C190.0442 (12)0.0492 (12)0.0475 (12)0.0081 (9)0.0082 (10)0.0009 (9)
C200.0546 (14)0.0617 (14)0.0461 (13)0.0045 (11)0.0052 (11)0.0031 (11)
C210.0609 (15)0.0561 (14)0.0563 (15)0.0041 (11)0.0047 (12)0.0134 (11)
C220.0503 (13)0.0542 (13)0.0470 (13)0.0066 (10)0.0082 (11)0.0032 (10)
C230.0533 (14)0.0485 (12)0.0529 (14)0.0037 (10)0.0092 (12)0.0095 (11)
C240.0800 (19)0.0609 (15)0.0547 (16)0.0079 (13)0.0127 (14)0.0061 (12)
S70.0606 (4)0.0472 (3)0.0654 (4)0.0073 (3)0.0142 (3)0.0076 (3)
S80.0949 (5)0.0567 (3)0.0443 (3)0.0029 (3)0.0015 (3)0.0117 (3)
S90.0988 (6)0.0692 (4)0.0477 (4)0.0023 (4)0.0098 (4)0.0153 (3)
C730.0418 (11)0.0475 (11)0.0423 (11)0.0017 (9)0.0081 (10)0.0051 (9)
C740.0413 (11)0.0447 (11)0.0402 (11)0.0021 (9)0.0074 (9)0.0016 (9)
C750.0445 (12)0.0459 (11)0.0390 (11)0.0040 (9)0.0049 (10)0.0023 (9)
C760.0469 (12)0.0439 (11)0.0421 (11)0.0056 (9)0.0044 (10)0.0008 (9)
C770.0448 (12)0.0461 (11)0.0427 (12)0.0064 (9)0.0060 (10)0.0016 (9)
C780.0462 (12)0.0509 (12)0.0387 (11)0.0044 (9)0.0075 (10)0.0000 (9)
C790.0541 (14)0.0563 (13)0.0469 (13)0.0031 (11)0.0081 (11)0.0105 (10)
C800.0557 (14)0.0492 (12)0.0477 (13)0.0007 (10)0.0098 (11)0.0008 (10)
C810.0694 (16)0.0526 (13)0.0412 (12)0.0012 (11)0.0035 (12)0.0000 (10)
C820.0706 (16)0.0445 (12)0.0513 (14)0.0000 (11)0.0035 (12)0.0043 (10)
C830.0708 (17)0.0488 (13)0.0540 (14)0.0026 (11)0.0093 (13)0.0058 (11)
C840.0674 (16)0.0660 (15)0.0394 (12)0.0004 (12)0.0051 (12)0.0010 (11)
N90.0838 (17)0.0633 (13)0.0770 (17)0.0007 (12)0.0036 (14)0.0205 (12)
N100.0923 (19)0.0686 (15)0.0800 (17)0.0004 (13)0.0132 (15)0.0177 (13)
N110.114 (2)0.0651 (14)0.0492 (13)0.0132 (13)0.0023 (13)0.0043 (11)
N120.147 (3)0.0539 (13)0.0531 (14)0.0025 (14)0.0143 (15)0.0099 (11)
C250.0553 (14)0.0446 (12)0.0631 (16)0.0009 (10)0.0049 (12)0.0059 (11)
C260.0471 (13)0.0460 (12)0.0546 (14)0.0015 (10)0.0072 (11)0.0037 (10)
C270.0569 (15)0.0479 (12)0.0631 (16)0.0002 (11)0.0052 (13)0.0013 (12)
C280.0432 (12)0.0439 (11)0.0433 (12)0.0020 (9)0.0066 (10)0.0019 (9)
C290.0539 (13)0.0472 (12)0.0404 (11)0.0007 (10)0.0062 (10)0.0039 (9)
C300.0560 (13)0.0461 (11)0.0354 (11)0.0004 (10)0.0027 (10)0.0001 (9)
C310.0486 (12)0.0431 (11)0.0394 (11)0.0031 (9)0.0074 (10)0.0008 (9)
C320.0609 (14)0.0501 (12)0.0344 (11)0.0042 (10)0.0062 (10)0.0015 (9)
C330.0569 (14)0.0519 (12)0.0363 (11)0.0028 (10)0.0042 (10)0.0057 (9)
C340.0571 (14)0.0445 (11)0.0370 (11)0.0037 (10)0.0048 (10)0.0005 (9)
C350.0709 (16)0.0454 (12)0.0405 (12)0.0008 (11)0.0069 (12)0.0038 (10)
C360.0838 (18)0.0417 (11)0.0450 (13)0.0029 (11)0.0075 (13)0.0001 (10)
S100.0899 (5)0.1019 (6)0.0447 (4)0.0193 (4)0.0004 (4)0.0171 (4)
S110.0696 (4)0.0508 (3)0.1102 (6)0.0055 (3)0.0370 (4)0.0210 (4)
S120.0869 (5)0.0653 (4)0.0415 (3)0.0021 (3)0.0129 (3)0.0090 (3)
C850.0443 (12)0.0466 (11)0.0421 (12)0.0053 (9)0.0117 (10)0.0011 (9)
C860.0475 (13)0.0540 (12)0.0415 (12)0.0084 (10)0.0083 (10)0.0006 (10)
C870.0473 (13)0.0680 (15)0.0431 (12)0.0147 (11)0.0104 (11)0.0086 (11)
C880.0440 (12)0.0562 (13)0.0579 (14)0.0115 (10)0.0179 (11)0.0166 (11)
C890.0434 (12)0.0468 (11)0.0540 (13)0.0073 (9)0.0178 (11)0.0047 (10)
C900.0433 (12)0.0466 (11)0.0451 (12)0.0036 (9)0.0144 (10)0.0010 (9)
C910.0644 (16)0.0628 (15)0.0512 (14)0.0118 (12)0.0042 (13)0.0071 (11)
C920.0765 (19)0.092 (2)0.0452 (14)0.0206 (16)0.0110 (14)0.0117 (13)
C930.0572 (16)0.0784 (18)0.0741 (18)0.0187 (13)0.0230 (14)0.0324 (15)
C940.0568 (15)0.0504 (13)0.0756 (18)0.0011 (11)0.0247 (14)0.0027 (12)
C950.0615 (15)0.0548 (13)0.0447 (12)0.0025 (11)0.0118 (11)0.0039 (10)
C960.0662 (16)0.0499 (12)0.0498 (13)0.0014 (11)0.0129 (12)0.0044 (10)
N130.128 (2)0.0527 (13)0.090 (2)0.0060 (14)0.0113 (18)0.0093 (13)
N140.117 (2)0.106 (2)0.0738 (18)0.0246 (18)0.0201 (17)0.0331 (16)
N150.103 (2)0.0782 (16)0.0676 (16)0.0159 (14)0.0169 (15)0.0172 (13)
N160.0773 (16)0.0559 (12)0.0716 (15)0.0093 (11)0.0048 (13)0.0017 (11)
C370.0772 (18)0.0440 (13)0.0659 (17)0.0103 (12)0.0129 (14)0.0057 (12)
C380.0542 (14)0.0507 (12)0.0544 (14)0.0094 (10)0.0106 (12)0.0050 (10)
C390.0689 (17)0.0607 (15)0.0662 (17)0.0121 (13)0.0142 (14)0.0124 (13)
C400.0421 (12)0.0489 (12)0.0515 (13)0.0074 (9)0.0090 (10)0.0016 (10)
C410.0503 (13)0.0503 (12)0.0462 (12)0.0052 (10)0.0030 (11)0.0012 (10)
C420.0482 (13)0.0531 (13)0.0471 (13)0.0059 (10)0.0023 (11)0.0055 (10)
C430.0395 (11)0.0485 (12)0.0516 (13)0.0066 (9)0.0078 (10)0.0018 (10)
C440.0488 (13)0.0538 (13)0.0495 (13)0.0038 (10)0.0052 (11)0.0030 (10)
C450.0519 (14)0.0559 (13)0.0449 (12)0.0062 (10)0.0059 (11)0.0038 (10)
C460.0441 (12)0.0494 (12)0.0557 (14)0.0064 (10)0.0088 (11)0.0044 (10)
C470.0600 (15)0.0503 (13)0.0629 (16)0.0077 (11)0.0089 (13)0.0074 (12)
C480.0516 (14)0.0481 (12)0.0601 (15)0.0001 (10)0.0089 (12)0.0094 (11)
Geometric parameters (Å, º) top
S1—C551.699 (3)S7—C801.699 (2)
S1—C561.705 (3)S7—C791.703 (3)
S2—C571.694 (3)S8—C811.696 (2)
S2—C581.699 (3)S8—C821.700 (3)
S3—C601.695 (2)S9—C831.697 (3)
S3—C591.704 (2)S9—C841.700 (3)
C49—C551.367 (3)C73—C791.365 (3)
C49—C501.432 (3)C73—C741.438 (3)
C49—C541.457 (3)C73—C781.460 (3)
C50—C561.361 (3)C74—C801.372 (3)
C50—C511.461 (3)C74—C751.458 (3)
C51—C571.369 (3)C75—C811.367 (3)
C51—C521.437 (3)C75—C761.436 (3)
C52—C581.369 (3)C76—C821.364 (3)
C52—C531.456 (3)C76—C771.454 (3)
C53—C591.362 (3)C77—C831.365 (3)
C53—C541.438 (3)C77—C781.439 (3)
C54—C601.367 (3)C78—C841.365 (3)
C55—H550.9300C79—H790.9300
C56—H560.9300C80—H800.9300
C57—H570.9300C81—H810.9300
C58—H580.9300C82—H820.9300
C59—H590.9300C83—H830.9300
C60—H600.9300C84—H840.9300
N1—C11.133 (3)N9—C251.138 (3)
N2—C31.135 (3)N10—C271.144 (3)
N3—C121.134 (3)N11—C351.144 (3)
N4—C111.145 (3)N12—C361.138 (3)
C1—C21.431 (3)C25—C261.431 (3)
C2—C41.374 (3)C26—C281.372 (3)
C2—C31.437 (4)C26—C271.436 (3)
C4—C91.435 (3)C28—C291.439 (3)
C4—C51.444 (3)C28—C331.441 (3)
C5—C61.337 (3)C29—C301.346 (3)
C5—H50.9300C29—H290.9300
C6—C71.444 (3)C30—C311.441 (3)
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C63—C64—C69—S5178.57 (18)C87—C88—C93—S11178.00 (19)
C70—S5—C69—C640.00 (19)C94—S11—C93—C880.4 (2)
C64—C65—C70—S50.5 (2)C88—C89—C94—S110.1 (3)
C66—C65—C70—S5179.94 (18)C90—C89—C94—S11179.47 (18)
C69—S5—C70—C650.31 (19)C93—S11—C94—C890.14 (19)
C61—C66—C71—S60.0 (3)C85—C90—C95—S120.1 (3)
C65—C66—C71—S6178.00 (18)C89—C90—C95—S12177.99 (18)
C72—S6—C71—C660.3 (2)C96—S12—C95—C900.3 (2)
C66—C61—C72—S60.5 (3)C90—C85—C96—S120.3 (3)
C62—C61—C72—S6179.15 (18)C86—C85—C96—S12177.48 (18)
C71—S6—C72—C610.5 (2)C95—S12—C96—C850.3 (2)
C15—C14—C16—C21177.8 (3)C39—C38—C40—C41178.7 (2)
C13—C14—C16—C211.8 (4)C37—C38—C40—C410.3 (4)
C15—C14—C16—C171.5 (4)C39—C38—C40—C451.3 (4)
C13—C14—C16—C17178.9 (3)C37—C38—C40—C45179.7 (2)
C14—C16—C17—C18178.0 (2)C38—C40—C41—C42178.2 (2)
C21—C16—C17—C181.3 (4)C45—C40—C41—C421.8 (3)
C16—C17—C18—C191.0 (4)C40—C41—C42—C430.0 (3)
C17—C18—C19—C22177.3 (2)C41—C42—C43—C46178.1 (2)
C17—C18—C19—C202.5 (3)C41—C42—C43—C441.8 (3)
C22—C19—C20—C21178.1 (2)C46—C43—C44—C45178.0 (2)
C18—C19—C20—C211.7 (3)C42—C43—C44—C451.8 (3)
C19—C20—C21—C160.6 (4)C43—C44—C45—C400.0 (3)
C14—C16—C21—C20177.2 (2)C38—C40—C45—C44178.2 (2)
C17—C16—C21—C202.1 (4)C41—C40—C45—C441.8 (3)
C18—C19—C22—C24176.8 (2)C42—C43—C46—C48177.8 (2)
C20—C19—C22—C243.0 (4)C44—C43—C46—C482.3 (3)
C18—C19—C22—C232.2 (3)C42—C43—C46—C472.5 (3)
C20—C19—C22—C23178.0 (2)C44—C43—C46—C47177.3 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C57—H57···S8i0.932.873.803 (3)175
C58—H58···N6ii0.932.563.472 (4)166
C82—H82···N13i0.932.523.438 (3)171
C92—H92···N3iii0.932.523.367 (4)151
C96—H96···N12i0.932.493.419 (3)177
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z+2; (iii) x+1/2, y+1/2, z+1/2.
Benzo[1,2-c:3,4-c':5,6-c'']trithiophene–\ buckminsterfullerene–toluene (II) top
Crystal data top
C12H6S3·C60·C7H8F(000) = 1072
Mr = 1059.08Dx = 1.634 Mg m3
Monoclinic, P21Cu Kα radiation, λ = 1.54178 Å
a = 10.0139 (6) ÅCell parameters from 9987 reflections
b = 17.4327 (10) Åθ = 3.6–74.5°
c = 13.0286 (8) ŵ = 2.05 mm1
β = 108.816 (2)°T = 150 K
V = 2152.8 (2) Å3Plate, dark red
Z = 20.33 × 0.30 × 0.03 mm
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS
diffractometer
7520 independent reflections
Radiation source: INCOATEC IµS micro–focus source7066 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.035
Detector resolution: 10.4167 pixels mm-1θmax = 74.5°, θmin = 3.6°
ω scansh = 1212
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 2021
Tmin = 0.76, Tmax = 0.94l = 1516
16787 measured reflections
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.042 w = 1/[σ2(Fo2) + (0.064P)2 + 0.870P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.112(Δ/σ)max = 0.001
S = 1.04Δρmax = 0.33 e Å3
7520 reflectionsΔρmin = 0.26 e Å3
1307 parametersExtinction correction: SHELXL2018/1 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
3769 restraintsExtinction coefficient: 0.0009 (2)
Primary atom site location: dualAbsolute structure: Refined as an inversion twin
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.36 (2)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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. The H-atoms of the lattice toluene molecule were included as riding contributions in idealized positions. The C60 unit is disordered over two sites in a 0.766 (3)/0.234 (3) ratio and was refined as a 2-component inversion twin with restraints that the geometries of the two components be comparable.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C10.5825 (9)0.6221 (5)0.5098 (6)0.0540 (17)0.766 (3)
C20.4772 (8)0.6029 (4)0.4111 (6)0.0492 (15)0.766 (3)
C30.3890 (6)0.5410 (4)0.4041 (6)0.0497 (14)0.766 (3)
C40.4054 (7)0.4963 (5)0.5022 (6)0.0463 (15)0.766 (3)
C50.5083 (8)0.5143 (4)0.5987 (6)0.0467 (14)0.766 (3)
C60.5993 (8)0.5784 (4)0.6035 (6)0.0505 (15)0.766 (3)
C70.5334 (13)0.6162 (9)0.3226 (10)0.0520 (17)0.766 (3)
C80.5013 (9)0.5674 (6)0.2342 (8)0.0450 (16)0.766 (3)
C90.4092 (10)0.5025 (6)0.2293 (8)0.0478 (18)0.766 (3)
C100.3548 (7)0.4894 (5)0.3134 (6)0.0460 (15)0.766 (3)
C110.3487 (6)0.4131 (5)0.3522 (6)0.0486 (15)0.766 (3)
C120.3816 (6)0.4160 (5)0.4710 (6)0.0501 (15)0.766 (3)
C130.4594 (8)0.3582 (5)0.5346 (7)0.0533 (17)0.766 (3)
C140.5665 (8)0.3800 (5)0.6359 (7)0.0504 (17)0.766 (3)
C150.6857 (8)0.3265 (5)0.6504 (6)0.0489 (17)0.766 (3)
C160.6506 (10)0.2751 (6)0.5593 (7)0.0551 (18)0.766 (3)
C170.5081 (8)0.2966 (4)0.4854 (7)0.0569 (16)0.766 (3)
C180.4778 (8)0.2935 (4)0.3755 (7)0.0606 (18)0.766 (3)
C190.3969 (8)0.3520 (5)0.3078 (7)0.0561 (18)0.766 (3)
C200.4537 (9)0.3654 (5)0.2185 (6)0.0556 (18)0.766 (3)
C210.4630 (14)0.4399 (7)0.1817 (13)0.0547 (18)0.766 (3)
C220.5858 (7)0.4666 (5)0.1567 (4)0.0470 (14)0.766 (3)
C230.6968 (8)0.4171 (4)0.1704 (5)0.0535 (14)0.766 (3)
C240.6885 (10)0.3388 (5)0.2091 (6)0.0540 (17)0.766 (3)
C250.5759 (9)0.3132 (5)0.2332 (6)0.0572 (18)0.766 (3)
C260.5918 (11)0.2674 (6)0.3299 (8)0.062 (2)0.766 (3)
C270.7265 (12)0.2491 (8)0.3999 (8)0.063 (2)0.766 (3)
C280.8479 (10)0.2748 (5)0.3730 (6)0.0593 (18)0.766 (3)
C290.8294 (9)0.3174 (5)0.2797 (7)0.0598 (17)0.766 (3)
C300.9217 (9)0.3824 (5)0.2855 (7)0.0560 (16)0.766 (3)
C310.8404 (9)0.4437 (6)0.2172 (8)0.0526 (17)0.766 (3)
C320.8646 (9)0.5175 (6)0.2486 (7)0.0553 (18)0.766 (3)
C330.9718 (8)0.5404 (5)0.3497 (7)0.0563 (18)0.766 (3)
C341.0504 (6)0.4800 (6)0.4123 (6)0.0533 (15)0.766 (3)
C351.0241 (8)0.4006 (6)0.3809 (7)0.0526 (16)0.766 (3)
C360.6798 (11)0.6448 (8)0.3674 (7)0.0512 (18)0.766 (3)
C370.9523 (9)0.2934 (5)0.4729 (7)0.0568 (17)0.766 (3)
C380.9006 (13)0.2814 (9)0.5634 (10)0.0510 (17)0.766 (3)
C390.7525 (12)0.2525 (8)0.5171 (8)0.0564 (19)0.766 (3)
C400.8212 (8)0.3525 (5)0.6940 (8)0.0434 (17)0.766 (3)
C410.9324 (9)0.3312 (5)0.6520 (8)0.0445 (17)0.766 (3)
C421.0434 (7)0.3564 (5)0.4805 (6)0.0541 (15)0.766 (3)
C431.0772 (7)0.4077 (5)0.5717 (6)0.0488 (15)0.766 (3)
C441.0824 (6)0.4834 (5)0.5312 (6)0.0506 (15)0.766 (3)
C451.0348 (7)0.5456 (5)0.5775 (6)0.0543 (17)0.766 (3)
C460.9526 (8)0.6051 (4)0.5090 (7)0.0583 (17)0.766 (3)
C470.9752 (8)0.5329 (5)0.6657 (6)0.0519 (17)0.766 (3)
C480.9687 (14)0.4597 (6)0.7037 (12)0.0494 (17)0.766 (3)
C490.8437 (7)0.4315 (4)0.7269 (4)0.0432 (13)0.766 (3)
C500.7336 (7)0.4816 (4)0.7135 (4)0.0469 (13)0.766 (3)
C510.5910 (9)0.4562 (5)0.6667 (7)0.0474 (16)0.766 (3)
C520.7417 (9)0.5587 (4)0.6758 (6)0.0468 (15)0.766 (3)
C530.8558 (8)0.5851 (4)0.6505 (6)0.0514 (16)0.766 (3)
C540.8382 (9)0.6303 (5)0.5554 (7)0.0556 (18)0.766 (3)
C550.7050 (11)0.6483 (7)0.4845 (8)0.058 (2)0.766 (3)
C560.7818 (10)0.6222 (6)0.3267 (7)0.0552 (18)0.766 (3)
C570.7463 (9)0.5708 (5)0.2337 (6)0.0503 (17)0.766 (3)
C580.9240 (8)0.6016 (5)0.3989 (7)0.0583 (17)0.766 (3)
C591.0225 (10)0.3970 (5)0.6554 (8)0.0478 (18)0.766 (3)
C600.6084 (8)0.5454 (5)0.1900 (7)0.0462 (17)0.766 (3)
C1B0.7550 (19)0.4162 (11)0.7180 (14)0.041 (3)0.234 (3)
C2B0.785 (3)0.3427 (15)0.686 (3)0.042 (3)0.234 (3)
C3B0.901 (3)0.3227 (19)0.655 (3)0.046 (4)0.234 (3)
C4B1.005 (4)0.3828 (16)0.664 (3)0.048 (4)0.234 (3)
C5B0.978 (5)0.4557 (16)0.696 (4)0.049 (4)0.234 (3)
C6B0.853 (2)0.4763 (12)0.7254 (15)0.044 (3)0.234 (3)
C7B0.650 (3)0.3128 (15)0.622 (2)0.053 (3)0.234 (3)
C8B0.638 (3)0.270 (2)0.530 (2)0.058 (4)0.234 (3)
C9B0.759 (3)0.251 (3)0.499 (2)0.057 (4)0.234 (3)
C10B0.889 (4)0.278 (3)0.560 (3)0.051 (4)0.234 (3)
C11B0.990 (3)0.3087 (14)0.5117 (18)0.055 (3)0.234 (3)
C12B1.057 (3)0.3757 (13)0.5728 (19)0.052 (3)0.234 (3)
C13B1.089 (2)0.4383 (14)0.5221 (17)0.056 (3)0.234 (3)
C14B1.067 (3)0.5142 (14)0.5608 (18)0.052 (3)0.234 (3)
C15B1.017 (2)0.5608 (12)0.4604 (16)0.058 (3)0.234 (3)
C16B1.004 (3)0.5138 (14)0.3669 (19)0.056 (3)0.234 (3)
C17B1.049 (3)0.4354 (14)0.4067 (17)0.050 (3)0.234 (3)
C18B0.986 (2)0.3714 (13)0.349 (2)0.055 (3)0.234 (3)
C19B0.949 (2)0.3064 (12)0.3993 (17)0.059 (3)0.234 (3)
C20B0.808 (2)0.2760 (16)0.338 (2)0.060 (3)0.234 (3)
C21B0.706 (3)0.249 (3)0.381 (2)0.060 (4)0.234 (3)
C22B0.560 (3)0.270 (2)0.342 (2)0.059 (4)0.234 (3)
C23B0.525 (2)0.3118 (14)0.248 (2)0.056 (3)0.234 (3)
C24B0.627 (2)0.3417 (14)0.198 (2)0.053 (3)0.234 (3)
C25B0.763 (2)0.3257 (13)0.2389 (19)0.055 (3)0.234 (3)
C26B0.864 (2)0.3857 (13)0.2431 (19)0.056 (3)0.234 (3)
C27B0.826 (3)0.4643 (14)0.213 (3)0.052 (3)0.234 (3)
C28B0.677 (2)0.4785 (11)0.1663 (15)0.046 (3)0.234 (3)
C29B0.582 (2)0.4188 (12)0.1575 (15)0.047 (3)0.234 (3)
C30B0.454 (5)0.4355 (17)0.185 (4)0.051 (4)0.234 (3)
C31B0.422 (3)0.3711 (15)0.242 (2)0.053 (3)0.234 (3)
C32B0.371 (3)0.3803 (14)0.3229 (18)0.050 (3)0.234 (3)
C33B0.347 (2)0.4552 (14)0.3628 (16)0.051 (3)0.234 (3)
C34B0.376 (3)0.5172 (13)0.3057 (19)0.050 (3)0.234 (3)
C35B0.429 (4)0.5078 (17)0.216 (3)0.048 (4)0.234 (3)
C36B0.535 (3)0.3675 (15)0.611 (2)0.051 (3)0.234 (3)
C37B0.650 (3)0.5535 (15)0.196 (3)0.043 (3)0.234 (3)
C38B0.778 (3)0.5856 (15)0.263 (2)0.054 (3)0.234 (3)
C39B0.896 (3)0.5305 (15)0.275 (2)0.052 (3)0.234 (3)
C40B0.917 (2)0.6165 (13)0.449 (2)0.059 (3)0.234 (3)
C41B0.793 (3)0.631 (2)0.356 (2)0.059 (4)0.234 (3)
C42B0.530 (3)0.5710 (19)0.225 (3)0.048 (4)0.234 (3)
C43B0.543 (4)0.617 (3)0.320 (3)0.051 (4)0.234 (3)
C44B0.444 (2)0.5848 (13)0.3676 (17)0.054 (3)0.234 (3)
C45B0.482 (2)0.5887 (12)0.4826 (17)0.056 (3)0.234 (3)
C46B0.450 (2)0.5222 (13)0.5355 (19)0.050 (3)0.234 (3)
C47B0.625 (2)0.6197 (15)0.5438 (19)0.055 (3)0.234 (3)
C48B0.727 (3)0.647 (3)0.503 (2)0.054 (4)0.234 (3)
C49B0.875 (3)0.6243 (19)0.5425 (19)0.055 (4)0.234 (3)
C50B0.911 (2)0.5809 (13)0.6355 (18)0.053 (3)0.234 (3)
C51B1.014 (2)0.5217 (14)0.647 (2)0.051 (3)0.234 (3)
C52B0.808 (2)0.5537 (12)0.6841 (18)0.047 (3)0.234 (3)
C53B0.670 (2)0.5713 (13)0.6429 (18)0.051 (3)0.234 (3)
C54B0.571 (2)0.5106 (12)0.6419 (18)0.049 (3)0.234 (3)
C55B0.607 (3)0.4339 (13)0.673 (3)0.044 (3)0.234 (3)
C56B0.429 (3)0.3823 (14)0.5176 (19)0.053 (3)0.234 (3)
C57B0.416 (2)0.3363 (11)0.4237 (16)0.058 (3)0.234 (3)
C58B0.385 (2)0.4588 (14)0.4783 (16)0.046 (3)0.234 (3)
C59B0.669 (3)0.647 (3)0.384 (2)0.052 (4)0.234 (3)
C60B0.521 (2)0.2805 (13)0.4354 (19)0.060 (3)0.234 (3)
S10.97554 (9)0.45936 (7)0.99949 (7)0.0350 (2)
S20.37194 (12)0.62544 (6)0.86134 (11)0.0451 (3)
S30.40982 (11)0.25794 (6)0.88610 (10)0.0411 (3)
C610.7135 (4)0.4919 (2)0.9390 (3)0.0228 (7)
C620.5760 (4)0.5304 (2)0.9076 (3)0.0225 (7)
C630.4502 (4)0.4853 (2)0.8857 (3)0.0238 (7)
C640.4586 (4)0.4022 (2)0.8906 (3)0.0242 (7)
C650.5932 (4)0.3644 (2)0.9175 (3)0.0229 (7)
C660.7225 (3)0.4105 (2)0.9436 (2)0.0220 (7)
C670.8582 (4)0.3847 (2)0.9754 (3)0.0286 (8)
H670.894 (4)0.336 (3)0.990 (4)0.026 (11)*
C680.8437 (4)0.5261 (2)0.9675 (3)0.0296 (8)
H680.861 (5)0.582 (3)0.964 (4)0.035 (12)*
C690.5487 (4)0.6071 (2)0.8962 (4)0.0327 (8)
H690.612 (5)0.655 (3)0.908 (4)0.044 (14)*
C700.3325 (4)0.5305 (3)0.8607 (4)0.0364 (9)
H700.227 (6)0.521 (3)0.847 (5)0.054 (16)*
C710.3499 (4)0.3509 (2)0.8712 (4)0.0358 (9)
H710.250 (5)0.364 (3)0.852 (4)0.038 (13)*
C720.5815 (4)0.2864 (2)0.9172 (3)0.0315 (8)
H720.651 (5)0.249 (3)0.930 (4)0.041 (13)*
C730.0949 (4)0.6683 (2)0.0110 (4)0.0386 (10)
H730.1780360.6387560.0003140.046*
C740.0235 (5)0.6937 (3)0.1125 (4)0.0437 (10)
H740.0572900.6817930.1708830.052*
C750.0991 (5)0.7371 (3)0.1315 (4)0.0475 (11)
H750.1494080.7551550.2021920.057*
C760.1461 (4)0.7533 (3)0.0441 (4)0.0417 (10)
H760.2296470.7825280.0554570.050*
C770.0735 (4)0.7275 (2)0.0580 (4)0.0379 (9)
H770.1077380.7394700.1161350.045*
C780.0505 (4)0.6840 (2)0.0789 (3)0.0326 (8)
C790.1281 (5)0.6549 (3)0.1891 (4)0.0423 (10)
H79A0.0793850.6710850.2396930.064*
H79B0.2242240.6755640.2127670.064*
H79C0.1319220.5987180.1875190.064*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.071 (4)0.037 (3)0.047 (3)0.030 (3)0.010 (3)0.011 (3)
C20.058 (3)0.043 (3)0.045 (3)0.033 (3)0.014 (3)0.004 (3)
C30.030 (2)0.063 (3)0.058 (3)0.024 (2)0.017 (2)0.009 (3)
C40.031 (3)0.062 (4)0.054 (3)0.008 (3)0.026 (2)0.005 (3)
C50.046 (3)0.067 (3)0.039 (3)0.014 (3)0.029 (2)0.006 (3)
C60.064 (3)0.051 (3)0.041 (3)0.017 (3)0.023 (3)0.019 (3)
C70.066 (3)0.035 (3)0.051 (3)0.029 (3)0.013 (3)0.016 (3)
C80.045 (3)0.050 (3)0.035 (3)0.015 (3)0.007 (2)0.022 (2)
C90.031 (3)0.065 (4)0.037 (3)0.004 (3)0.005 (2)0.011 (3)
C100.020 (2)0.060 (4)0.052 (3)0.006 (3)0.002 (2)0.018 (3)
C110.022 (2)0.060 (3)0.059 (3)0.013 (3)0.007 (2)0.001 (3)
C120.023 (2)0.065 (4)0.067 (3)0.006 (3)0.022 (2)0.013 (3)
C130.040 (3)0.062 (4)0.066 (4)0.009 (3)0.030 (3)0.021 (3)
C140.052 (3)0.066 (4)0.045 (3)0.007 (3)0.032 (3)0.017 (3)
C150.063 (4)0.047 (3)0.040 (3)0.007 (3)0.022 (3)0.020 (3)
C160.079 (4)0.032 (3)0.055 (4)0.011 (3)0.022 (3)0.019 (3)
C170.059 (3)0.046 (3)0.068 (4)0.030 (3)0.024 (3)0.009 (3)
C180.061 (3)0.041 (3)0.067 (4)0.029 (3)0.003 (3)0.004 (3)
C190.043 (3)0.056 (4)0.056 (3)0.025 (3)0.004 (3)0.008 (3)
C200.052 (4)0.062 (3)0.037 (3)0.015 (3)0.009 (3)0.020 (3)
C210.050 (3)0.071 (4)0.027 (3)0.006 (3)0.011 (3)0.003 (3)
C220.058 (3)0.064 (4)0.016 (2)0.009 (3)0.007 (2)0.002 (2)
C230.076 (3)0.066 (3)0.022 (2)0.018 (3)0.020 (2)0.002 (2)
C240.069 (4)0.057 (3)0.032 (3)0.019 (3)0.012 (3)0.021 (2)
C250.073 (4)0.048 (3)0.041 (3)0.007 (3)0.004 (3)0.025 (3)
C260.086 (4)0.032 (3)0.059 (4)0.018 (3)0.013 (3)0.020 (3)
C270.099 (4)0.020 (3)0.057 (4)0.006 (3)0.007 (3)0.009 (3)
C280.080 (4)0.043 (3)0.051 (4)0.037 (3)0.016 (3)0.008 (3)
C290.075 (4)0.062 (3)0.049 (3)0.029 (3)0.029 (3)0.014 (3)
C300.061 (3)0.076 (4)0.044 (3)0.029 (3)0.036 (3)0.004 (3)
C310.061 (3)0.078 (4)0.032 (3)0.021 (3)0.034 (2)0.010 (3)
C320.057 (4)0.080 (4)0.042 (4)0.002 (3)0.034 (3)0.021 (3)
C330.036 (3)0.077 (4)0.064 (4)0.007 (3)0.027 (3)0.030 (3)
C340.024 (2)0.076 (4)0.067 (3)0.003 (3)0.026 (2)0.023 (3)
C350.039 (3)0.073 (4)0.059 (3)0.020 (3)0.034 (3)0.004 (3)
C360.081 (4)0.025 (3)0.047 (3)0.002 (3)0.019 (3)0.012 (3)
C370.064 (4)0.050 (3)0.055 (4)0.040 (3)0.017 (3)0.008 (3)
C380.069 (4)0.035 (3)0.049 (3)0.031 (3)0.018 (3)0.016 (3)
C390.095 (4)0.018 (2)0.054 (4)0.007 (3)0.020 (3)0.011 (3)
C400.055 (4)0.048 (3)0.026 (3)0.006 (3)0.012 (3)0.019 (2)
C410.046 (4)0.045 (3)0.038 (3)0.017 (3)0.008 (3)0.022 (3)
C420.039 (3)0.067 (3)0.061 (3)0.033 (3)0.023 (2)0.016 (3)
C430.024 (2)0.064 (4)0.054 (3)0.009 (3)0.006 (2)0.023 (3)
C440.019 (2)0.067 (4)0.063 (3)0.005 (3)0.009 (2)0.009 (3)
C450.033 (3)0.057 (4)0.058 (3)0.022 (3)0.006 (3)0.002 (3)
C460.055 (3)0.046 (3)0.063 (4)0.033 (3)0.005 (3)0.005 (3)
C470.042 (3)0.059 (3)0.038 (3)0.011 (3)0.010 (3)0.013 (3)
C480.043 (3)0.066 (4)0.026 (3)0.006 (3)0.008 (2)0.000 (3)
C490.057 (3)0.056 (3)0.015 (2)0.004 (3)0.008 (2)0.005 (2)
C500.064 (3)0.062 (3)0.020 (2)0.009 (3)0.020 (2)0.004 (2)
C510.057 (3)0.064 (4)0.034 (3)0.006 (3)0.033 (2)0.004 (3)
C520.060 (3)0.051 (3)0.026 (3)0.008 (3)0.009 (3)0.022 (2)
C530.065 (4)0.043 (3)0.038 (3)0.015 (3)0.005 (3)0.022 (2)
C540.074 (4)0.030 (3)0.058 (3)0.022 (3)0.013 (3)0.016 (3)
C550.088 (4)0.020 (3)0.055 (4)0.004 (3)0.008 (3)0.005 (3)
C560.074 (4)0.040 (3)0.052 (4)0.014 (3)0.020 (3)0.021 (3)
C570.059 (4)0.056 (4)0.039 (3)0.006 (3)0.020 (3)0.022 (3)
C580.056 (3)0.056 (3)0.066 (4)0.028 (3)0.022 (3)0.015 (3)
C590.031 (3)0.064 (4)0.038 (3)0.008 (3)0.004 (2)0.019 (3)
C600.054 (4)0.057 (3)0.027 (3)0.010 (3)0.012 (3)0.021 (2)
C1B0.053 (5)0.055 (5)0.022 (4)0.000 (5)0.020 (4)0.006 (4)
C2B0.052 (6)0.046 (5)0.030 (5)0.002 (5)0.016 (5)0.014 (5)
C3B0.050 (6)0.047 (5)0.037 (5)0.012 (5)0.010 (5)0.019 (5)
C4B0.037 (5)0.059 (6)0.039 (5)0.007 (5)0.001 (5)0.018 (5)
C5B0.043 (5)0.062 (5)0.032 (5)0.003 (5)0.002 (5)0.002 (5)
C6B0.054 (5)0.057 (5)0.020 (4)0.002 (5)0.009 (4)0.003 (5)
C7B0.066 (5)0.048 (5)0.045 (5)0.016 (5)0.018 (5)0.017 (5)
C8B0.077 (5)0.037 (5)0.055 (6)0.013 (5)0.014 (5)0.011 (5)
C9B0.085 (5)0.027 (5)0.054 (6)0.007 (5)0.016 (5)0.007 (5)
C10B0.065 (5)0.038 (5)0.050 (5)0.021 (5)0.018 (5)0.013 (5)
C11B0.056 (5)0.052 (5)0.056 (5)0.029 (5)0.015 (5)0.009 (5)
C12B0.035 (5)0.061 (5)0.055 (5)0.019 (5)0.009 (5)0.013 (5)
C13B0.033 (5)0.070 (5)0.063 (5)0.006 (5)0.012 (4)0.011 (5)
C14B0.032 (5)0.060 (5)0.056 (5)0.011 (5)0.005 (4)0.000 (5)
C15B0.042 (4)0.065 (5)0.064 (5)0.024 (4)0.014 (4)0.008 (5)
C16B0.044 (5)0.071 (5)0.061 (5)0.008 (5)0.029 (5)0.018 (5)
C17B0.035 (5)0.068 (5)0.057 (5)0.011 (5)0.028 (4)0.006 (5)
C18B0.051 (5)0.070 (6)0.054 (5)0.025 (5)0.030 (5)0.001 (5)
C19B0.064 (5)0.060 (5)0.055 (5)0.032 (4)0.024 (5)0.001 (5)
C20B0.077 (6)0.045 (5)0.053 (6)0.025 (5)0.016 (5)0.010 (5)
C21B0.086 (6)0.029 (5)0.056 (6)0.005 (5)0.012 (5)0.007 (5)
C22B0.072 (6)0.039 (5)0.059 (5)0.017 (5)0.010 (5)0.011 (5)
C23B0.061 (5)0.049 (5)0.047 (5)0.014 (5)0.003 (5)0.019 (5)
C24B0.063 (6)0.058 (5)0.035 (5)0.000 (5)0.012 (5)0.020 (5)
C25B0.069 (5)0.058 (5)0.040 (5)0.021 (5)0.020 (5)0.020 (4)
C26B0.066 (5)0.070 (5)0.040 (5)0.020 (5)0.030 (5)0.004 (5)
C27B0.062 (5)0.071 (6)0.035 (5)0.008 (5)0.034 (5)0.009 (5)
C28B0.059 (5)0.061 (5)0.023 (4)0.007 (5)0.019 (4)0.009 (4)
C29B0.058 (5)0.060 (5)0.020 (4)0.004 (5)0.008 (4)0.007 (5)
C30B0.047 (5)0.064 (5)0.030 (5)0.002 (5)0.003 (5)0.004 (5)
C31B0.045 (5)0.060 (5)0.045 (5)0.015 (5)0.001 (5)0.012 (5)
C32B0.032 (5)0.057 (5)0.057 (5)0.014 (5)0.007 (4)0.004 (5)
C33B0.026 (4)0.064 (5)0.061 (5)0.002 (5)0.013 (4)0.007 (5)
C34B0.032 (5)0.059 (5)0.053 (5)0.012 (5)0.007 (5)0.011 (5)
C35B0.039 (6)0.060 (5)0.037 (5)0.003 (5)0.001 (5)0.016 (5)
C36B0.054 (5)0.059 (5)0.047 (5)0.013 (5)0.028 (5)0.014 (5)
C37B0.053 (6)0.049 (5)0.029 (5)0.001 (5)0.015 (5)0.018 (5)
C38B0.064 (5)0.055 (5)0.044 (5)0.016 (5)0.019 (5)0.021 (5)
C39B0.052 (5)0.068 (5)0.046 (5)0.015 (5)0.030 (5)0.016 (5)
C40B0.067 (5)0.045 (5)0.059 (6)0.028 (5)0.013 (5)0.008 (5)
C41B0.072 (5)0.044 (5)0.053 (6)0.014 (5)0.011 (5)0.017 (5)
C42B0.050 (6)0.050 (5)0.038 (5)0.011 (5)0.006 (5)0.018 (5)
C43B0.062 (5)0.040 (5)0.049 (5)0.019 (5)0.013 (5)0.012 (5)
C44B0.047 (5)0.053 (5)0.057 (6)0.029 (5)0.010 (5)0.008 (5)
C45B0.058 (5)0.059 (5)0.052 (5)0.023 (4)0.020 (4)0.003 (5)
C46B0.045 (5)0.066 (5)0.050 (5)0.015 (5)0.028 (5)0.007 (5)
C47B0.072 (6)0.039 (5)0.048 (6)0.020 (5)0.011 (5)0.011 (5)
C48B0.077 (6)0.029 (5)0.049 (6)0.002 (5)0.012 (5)0.006 (5)
C49B0.066 (6)0.033 (5)0.057 (5)0.020 (5)0.008 (5)0.010 (5)
C50B0.055 (5)0.045 (5)0.048 (5)0.017 (5)0.002 (5)0.017 (5)
C51B0.041 (5)0.059 (5)0.043 (5)0.014 (5)0.001 (5)0.012 (5)
C52B0.058 (6)0.049 (5)0.032 (5)0.004 (5)0.010 (5)0.019 (5)
C53B0.061 (5)0.054 (5)0.039 (5)0.013 (5)0.016 (5)0.019 (4)
C54B0.057 (5)0.062 (5)0.037 (5)0.013 (5)0.026 (4)0.010 (5)
C55B0.052 (5)0.063 (6)0.031 (5)0.003 (5)0.031 (5)0.003 (5)
C56B0.044 (5)0.063 (6)0.059 (5)0.012 (5)0.028 (5)0.013 (5)
C57B0.046 (5)0.061 (5)0.064 (5)0.025 (4)0.015 (4)0.003 (5)
C58B0.029 (4)0.063 (5)0.055 (5)0.004 (5)0.025 (4)0.003 (5)
C59B0.074 (5)0.030 (5)0.050 (6)0.007 (5)0.016 (5)0.007 (5)
C60B0.070 (5)0.046 (5)0.061 (6)0.028 (5)0.013 (5)0.003 (5)
S10.0235 (4)0.0519 (6)0.0304 (4)0.0039 (4)0.0095 (3)0.0032 (4)
S20.0432 (5)0.0275 (5)0.0670 (7)0.0106 (4)0.0213 (5)0.0104 (5)
S30.0426 (5)0.0246 (5)0.0532 (6)0.0103 (4)0.0115 (4)0.0030 (4)
C610.0261 (16)0.0251 (16)0.0179 (16)0.0032 (13)0.0081 (13)0.0018 (13)
C620.0287 (16)0.0213 (17)0.0182 (16)0.0002 (14)0.0086 (13)0.0005 (12)
C630.0254 (16)0.0247 (17)0.0198 (16)0.0017 (14)0.0053 (13)0.0018 (13)
C640.0278 (16)0.0239 (18)0.0179 (16)0.0034 (13)0.0033 (13)0.0006 (12)
C650.0264 (16)0.0252 (17)0.0176 (16)0.0006 (14)0.0079 (13)0.0010 (13)
C660.0265 (16)0.0285 (17)0.0133 (15)0.0008 (14)0.0096 (13)0.0008 (13)
C670.0280 (17)0.035 (2)0.0244 (18)0.0033 (16)0.0110 (14)0.0007 (15)
C680.0318 (18)0.034 (2)0.0248 (19)0.0083 (16)0.0122 (15)0.0070 (15)
C690.0385 (19)0.0244 (19)0.039 (2)0.0003 (16)0.0179 (17)0.0004 (15)
C700.0277 (18)0.034 (2)0.044 (2)0.0042 (17)0.0067 (17)0.0064 (18)
C710.0282 (18)0.033 (2)0.040 (2)0.0064 (16)0.0029 (17)0.0040 (17)
C720.0369 (19)0.0256 (18)0.035 (2)0.0010 (16)0.0156 (16)0.0027 (15)
C730.0321 (19)0.032 (2)0.059 (3)0.0077 (16)0.0244 (19)0.0094 (19)
C740.044 (2)0.046 (3)0.045 (2)0.013 (2)0.018 (2)0.0103 (19)
C750.043 (2)0.046 (3)0.050 (3)0.014 (2)0.010 (2)0.003 (2)
C760.0291 (18)0.038 (2)0.054 (3)0.0022 (18)0.0079 (17)0.003 (2)
C770.0295 (18)0.0284 (19)0.060 (3)0.0018 (15)0.0208 (19)0.0044 (18)
C780.0260 (17)0.0275 (19)0.043 (2)0.0051 (15)0.0099 (16)0.0047 (16)
C790.042 (2)0.035 (2)0.050 (3)0.0001 (19)0.0151 (19)0.0013 (19)
Geometric parameters (Å, º) top
C1—C61.402 (11)C11B—C12B1.45 (2)
C1—C21.415 (11)C12B—C13B1.37 (2)
C1—C551.443 (13)C13B—C17B1.43 (2)
C2—C31.379 (11)C13B—C14B1.46 (2)
C2—C71.456 (13)C14B—C51B1.39 (2)
C3—C101.435 (11)C14B—C15B1.48 (2)
C3—C41.461 (10)C15B—C40B1.37 (2)
C4—C51.380 (11)C15B—C16B1.44 (2)
C4—C121.455 (11)C16B—C39B1.36 (2)
C5—C511.422 (12)C16B—C17B1.48 (2)
C5—C61.430 (11)C17B—C18B1.38 (2)
C6—C521.474 (10)C18B—C19B1.41 (2)
C7—C81.384 (12)C18B—C26B1.54 (2)
C7—C361.479 (13)C19B—C20B1.48 (2)
C8—C601.424 (11)C20B—C21B1.39 (3)
C8—C91.447 (11)C20B—C25B1.49 (2)
C9—C101.391 (12)C21B—C22B1.44 (3)
C9—C211.442 (13)C22B—C23B1.36 (2)
C10—C111.431 (10)C22B—C60B1.40 (3)
C11—C191.373 (11)C23B—C31B1.44 (2)
C11—C121.476 (11)C23B—C24B1.48 (2)
C12—C131.377 (11)C24B—C25B1.32 (2)
C13—C171.414 (12)C24B—C29B1.46 (2)
C13—C141.458 (12)C25B—C26B1.44 (2)
C14—C511.386 (13)C26B—C27B1.44 (2)
C14—C151.479 (11)C27B—C28B1.44 (3)
C15—C401.368 (11)C27B—C39B1.45 (3)
C15—C161.437 (12)C28B—C29B1.39 (2)
C16—C391.364 (13)C28B—C37B1.41 (2)
C16—C171.489 (12)C29B—C30B1.46 (3)
C17—C181.366 (11)C30B—C35B1.37 (3)
C18—C191.418 (12)C30B—C31B1.44 (3)
C18—C261.517 (13)C31B—C32B1.33 (2)
C19—C201.469 (12)C32B—C33B1.45 (2)
C20—C211.398 (14)C32B—C57B1.46 (2)
C20—C251.487 (12)C33B—C34B1.39 (2)
C21—C221.447 (13)C33B—C58B1.43 (2)
C22—C231.373 (10)C34B—C35B1.44 (3)
C22—C601.436 (12)C34B—C44B1.47 (2)
C23—C311.446 (12)C35B—C42B1.47 (3)
C23—C241.465 (12)C36B—C56B1.36 (3)
C24—C251.341 (13)C36B—C55B1.46 (2)
C24—C291.463 (11)C37B—C42B1.40 (3)
C25—C261.457 (13)C37B—C38B1.42 (2)
C26—C271.400 (13)C38B—C41B1.41 (2)
C27—C281.440 (14)C38B—C39B1.49 (3)
C27—C391.466 (12)C40B—C49B1.42 (3)
C28—C291.385 (12)C40B—C41B1.45 (2)
C28—C371.419 (12)C41B—C59B1.43 (3)
C29—C301.450 (13)C42B—C43B1.44 (3)
C30—C351.368 (13)C43B—C59B1.38 (3)
C30—C311.460 (12)C43B—C44B1.44 (3)
C31—C321.347 (13)C44B—C45B1.42 (2)
C32—C331.462 (12)C45B—C46B1.44 (2)
C32—C571.469 (11)C45B—C47B1.50 (2)
C33—C581.406 (13)C46B—C58B1.37 (2)
C33—C341.407 (11)C46B—C54B1.53 (2)
C34—C351.443 (12)C47B—C48B1.38 (3)
C34—C441.478 (11)C47B—C53B1.49 (2)
C35—C421.467 (11)C48B—C59B1.46 (3)
C36—C561.352 (13)C48B—C49B1.47 (3)
C36—C551.465 (12)C49B—C50B1.38 (2)
C37—C421.411 (12)C50B—C51B1.43 (2)
C37—C381.448 (13)C50B—C52B1.46 (2)
C38—C411.397 (12)C52B—C53B1.34 (2)
C38—C391.497 (13)C53B—C54B1.45 (2)
C40—C491.437 (11)C54B—C55B1.41 (2)
C40—C411.439 (11)C56B—C57B1.43 (2)
C41—C591.451 (11)C56B—C58B1.45 (2)
C42—C431.437 (12)C57B—C60B1.40 (2)
C43—C591.382 (11)S1—C681.707 (4)
C43—C441.429 (10)S1—C671.713 (4)
C44—C451.398 (11)S2—C701.701 (5)
C45—C461.441 (11)S2—C691.710 (4)
C45—C471.473 (12)S3—C721.707 (4)
C46—C581.370 (11)S3—C711.717 (5)
C46—C541.522 (12)C61—C681.371 (5)
C47—C481.378 (13)C61—C661.422 (5)
C47—C531.465 (11)C61—C621.466 (5)
C48—C591.448 (13)C62—C691.363 (5)
C48—C491.464 (12)C62—C631.434 (5)
C49—C501.373 (9)C63—C701.366 (5)
C50—C511.430 (11)C63—C641.451 (5)
C50—C521.443 (10)C64—C711.368 (5)
C52—C531.367 (12)C64—C651.438 (5)
C53—C541.430 (12)C65—C721.364 (5)
C54—C551.392 (12)C65—C661.469 (5)
C56—C571.455 (12)C66—C671.363 (5)
C56—C581.476 (12)C67—H670.92 (5)
C57—C601.385 (11)C68—H680.99 (5)
C1B—C2B1.41 (2)C69—H691.03 (6)
C1B—C6B1.42 (2)C70—H701.03 (6)
C1B—C55B1.44 (2)C71—H710.98 (5)
C2B—C3B1.38 (3)C72—H720.92 (5)
C2B—C7B1.44 (2)C73—C741.359 (7)
C3B—C10B1.43 (3)C73—C781.407 (6)
C3B—C4B1.46 (2)C73—H730.9500
C4B—C5B1.39 (3)C74—C751.395 (7)
C4B—C12B1.45 (3)C74—H740.9500
C5B—C51B1.42 (3)C75—C761.394 (7)
C5B—C6B1.46 (3)C75—H750.9500
C6B—C52B1.47 (2)C76—C771.369 (7)
C7B—C8B1.38 (2)C76—H760.9500
C7B—C36B1.46 (3)C77—C781.405 (6)
C8B—C60B1.42 (2)C77—H770.9500
C8B—C9B1.44 (3)C78—C791.484 (6)
C9B—C10B1.38 (3)C79—H79A0.9800
C9B—C21B1.45 (3)C79—H79B0.9800
C10B—C11B1.46 (3)C79—H79C0.9800
C11B—C19B1.39 (2)
C6—C1—C2120.5 (8)C12B—C11B—C10B109 (2)
C6—C1—C55120.0 (7)C13B—C12B—C11B121 (2)
C2—C1—C55107.9 (7)C13B—C12B—C4B122 (2)
C3—C2—C1121.2 (7)C11B—C12B—C4B107.0 (19)
C3—C2—C7118.4 (8)C12B—C13B—C17B117 (2)
C1—C2—C7108.5 (8)C12B—C13B—C14B118.0 (19)
C2—C3—C10121.5 (7)C17B—C13B—C14B111.9 (19)
C2—C3—C4118.1 (7)C51B—C14B—C13B120 (2)
C10—C3—C4108.4 (7)C51B—C14B—C15B124 (2)
C5—C4—C12118.8 (7)C13B—C14B—C15B103.7 (18)
C5—C4—C3121.0 (8)C40B—C15B—C16B116.5 (19)
C12—C4—C3107.8 (7)C40B—C15B—C14B120.7 (19)
C4—C5—C51121.2 (8)C16B—C15B—C14B110.4 (18)
C4—C5—C6119.7 (7)C39B—C16B—C15B117 (2)
C51—C5—C6107.1 (7)C39B—C16B—C17B125 (2)
C1—C6—C5119.4 (7)C15B—C16B—C17B107.1 (18)
C1—C6—C52120.1 (7)C18B—C17B—C13B122 (2)
C5—C6—C52108.5 (7)C18B—C17B—C16B121.7 (19)
C8—C7—C2121.0 (10)C13B—C17B—C16B106.7 (19)
C8—C7—C36118.1 (10)C17B—C18B—C19B123 (2)
C2—C7—C36109.2 (9)C17B—C18B—C26B116.5 (19)
C7—C8—C60119.9 (8)C19B—C18B—C26B107.0 (18)
C7—C8—C9119.4 (8)C11B—C19B—C18B115 (2)
C60—C8—C9108.9 (8)C11B—C19B—C20B119 (2)
C10—C9—C21120.6 (10)C18B—C19B—C20B112.6 (18)
C10—C9—C8120.0 (8)C21B—C20B—C19B126 (2)
C21—C9—C8106.8 (8)C21B—C20B—C25B119 (2)
C9—C10—C11120.2 (8)C19B—C20B—C25B103.3 (18)
C9—C10—C3119.7 (7)C20B—C21B—C22B125 (3)
C11—C10—C3108.5 (7)C20B—C21B—C9B111 (2)
C19—C11—C10120.8 (7)C22B—C21B—C9B111 (2)
C19—C11—C12118.6 (7)C23B—C22B—C60B130 (3)
C10—C11—C12108.5 (7)C23B—C22B—C21B113 (2)
C13—C12—C4121.7 (7)C60B—C22B—C21B105 (2)
C13—C12—C11119.8 (8)C22B—C23B—C31B114 (2)
C4—C12—C11106.7 (7)C22B—C23B—C24B125 (2)
C12—C13—C17119.6 (8)C31B—C23B—C24B107.7 (18)
C12—C13—C14117.5 (8)C25B—C24B—C29B120 (2)
C17—C13—C14110.4 (7)C25B—C24B—C23B121 (2)
C51—C14—C13121.5 (8)C29B—C24B—C23B107.8 (17)
C51—C14—C15120.5 (7)C24B—C25B—C26B119 (2)
C13—C14—C15106.2 (7)C24B—C25B—C20B117 (2)
C40—C15—C16119.7 (8)C26B—C25B—C20B112.1 (19)
C40—C15—C14119.7 (8)C25B—C26B—C27B124 (2)
C16—C15—C14108.3 (7)C25B—C26B—C18B104.9 (18)
C39—C16—C15119.8 (9)C27B—C26B—C18B117 (2)
C39—C16—C17119.8 (8)C28B—C27B—C26B115 (2)
C15—C16—C17107.8 (8)C28B—C27B—C39B111 (2)
C18—C17—C13120.9 (8)C26B—C27B—C39B125 (2)
C18—C17—C16120.7 (8)C29B—C28B—C37B121.8 (18)
C13—C17—C16107.2 (7)C29B—C28B—C27B119.6 (18)
C17—C18—C19120.8 (8)C37B—C28B—C27B108.1 (18)
C17—C18—C26118.8 (8)C28B—C29B—C24B122.4 (18)
C19—C18—C26108.9 (8)C28B—C29B—C30B117 (2)
C11—C19—C18120.3 (8)C24B—C29B—C30B106.7 (19)
C11—C19—C20119.2 (8)C35B—C30B—C31B118 (3)
C18—C19—C20108.5 (8)C35B—C30B—C29B121 (3)
C21—C20—C19120.4 (9)C31B—C30B—C29B109 (2)
C21—C20—C25118.0 (8)C32B—C31B—C23B119 (2)
C19—C20—C25108.3 (8)C32B—C31B—C30B122 (2)
C20—C21—C9118.7 (10)C23B—C31B—C30B109 (2)
C20—C21—C22122.1 (10)C31B—C32B—C33B123 (2)
C9—C21—C22108.4 (9)C31B—C32B—C57B125 (2)
C23—C22—C60121.4 (7)C33B—C32B—C57B100.9 (18)
C23—C22—C21118.7 (8)C34B—C33B—C58B120 (2)
C60—C22—C21107.6 (8)C34B—C33B—C32B114.8 (18)
C22—C23—C31120.4 (7)C58B—C33B—C32B113.4 (19)
C22—C23—C24119.8 (7)C33B—C34B—C35B123 (2)
C31—C23—C24108.3 (7)C33B—C34B—C44B118 (2)
C25—C24—C29118.7 (8)C35B—C34B—C44B108.0 (19)
C25—C24—C23122.4 (8)C30B—C35B—C34B120 (3)
C29—C24—C23107.7 (7)C30B—C35B—C42B122 (3)
C24—C25—C26121.3 (8)C34B—C35B—C42B106 (2)
C24—C25—C20119.1 (8)C56B—C36B—C55B117 (2)
C26—C25—C20107.6 (8)C56B—C36B—C7B125 (2)
C27—C26—C25120.1 (9)C55B—C36B—C7B103.2 (19)
C27—C26—C18120.1 (9)C42B—C37B—C28B122 (2)
C25—C26—C18106.7 (8)C42B—C37B—C38B116 (2)
C26—C27—C28118.8 (9)C28B—C37B—C38B108.3 (19)
C26—C27—C39118.7 (10)C41B—C38B—C37B125 (2)
C28—C27—C39111.1 (9)C41B—C38B—C39B115 (2)
C29—C28—C37122.2 (9)C37B—C38B—C39B109.8 (19)
C29—C28—C27119.7 (8)C16B—C39B—C27B115 (2)
C37—C28—C27106.2 (8)C16B—C39B—C38B127 (2)
C28—C29—C30118.1 (8)C27B—C39B—C38B103.1 (19)
C28—C29—C24121.2 (8)C15B—C40B—C49B112 (2)
C30—C29—C24107.6 (7)C15B—C40B—C41B128 (2)
C35—C30—C29120.5 (8)C49B—C40B—C41B107.1 (19)
C35—C30—C31119.4 (8)C38B—C41B—C59B118 (2)
C29—C30—C31108.7 (8)C38B—C41B—C40B116 (2)
C32—C31—C23119.4 (8)C59B—C41B—C40B113 (2)
C32—C31—C30120.3 (9)C37B—C42B—C43B120 (3)
C23—C31—C30107.7 (8)C37B—C42B—C35B116 (2)
C31—C32—C33122.8 (8)C43B—C42B—C35B111 (2)
C31—C32—C57120.4 (8)C59B—C43B—C42B123 (3)
C33—C32—C57105.8 (8)C59B—C43B—C44B120 (3)
C58—C33—C34120.9 (8)C42B—C43B—C44B106 (2)
C58—C33—C32111.0 (7)C45B—C44B—C43B117 (2)
C34—C33—C32115.4 (8)C45B—C44B—C34B122.5 (19)
C33—C34—C35122.5 (7)C43B—C44B—C34B110 (2)
C33—C34—C44117.9 (8)C44B—C45B—C46B116.1 (19)
C35—C34—C44107.1 (7)C44B—C45B—C47B117.7 (19)
C30—C35—C34119.6 (7)C46B—C45B—C47B111.1 (18)
C30—C35—C42121.9 (9)C58B—C46B—C45B122 (2)
C34—C35—C42107.0 (8)C58B—C46B—C54B118.9 (19)
C56—C36—C55121.5 (9)C45B—C46B—C54B107.6 (17)
C56—C36—C7121.7 (10)C48B—C47B—C53B119 (2)
C55—C36—C7103.9 (9)C48B—C47B—C45B128 (2)
C42—C37—C28120.7 (8)C53B—C47B—C45B103.2 (18)
C42—C37—C38116.6 (8)C47B—C48B—C59B109 (2)
C28—C37—C38111.2 (9)C47B—C48B—C49B124 (3)
C41—C38—C37122.5 (10)C59B—C48B—C49B112 (2)
C41—C38—C39118.3 (9)C50B—C49B—C40B130 (2)
C37—C38—C39106.8 (9)C50B—C49B—C48B114 (2)
C16—C39—C27121.8 (10)C40B—C49B—C48B105.6 (19)
C16—C39—C38120.9 (9)C49B—C50B—C51B118 (2)
C27—C39—C38104.6 (9)C49B—C50B—C52B123 (2)
C15—C40—C49118.7 (7)C51B—C50B—C52B108.0 (17)
C15—C40—C41122.8 (8)C14B—C51B—C5B120 (2)
C49—C40—C41107.1 (7)C14B—C51B—C50B115 (2)
C38—C41—C40118.4 (8)C5B—C51B—C50B110 (2)
C38—C41—C59119.3 (9)C53B—C52B—C50B122 (2)
C40—C41—C59109.6 (8)C53B—C52B—C6B121 (2)
C37—C42—C43121.1 (7)C50B—C52B—C6B106.3 (16)
C37—C42—C35116.6 (7)C52B—C53B—C54B117 (2)
C43—C42—C35109.5 (7)C52B—C53B—C47B117.4 (19)
C59—C43—C44119.2 (8)C54B—C53B—C47B113.1 (19)
C59—C43—C42121.4 (7)C55B—C54B—C53B125 (2)
C44—C43—C42107.2 (7)C55B—C54B—C46B116.1 (19)
C45—C44—C43120.0 (7)C53B—C54B—C46B104.7 (17)
C45—C44—C34119.7 (7)C54B—C55B—C1B117 (2)
C43—C44—C34109.2 (8)C54B—C55B—C36B124 (2)
C44—C45—C46119.8 (8)C1B—C55B—C36B108.4 (18)
C44—C45—C47120.0 (7)C36B—C56B—C57B119 (2)
C46—C45—C47107.3 (7)C36B—C56B—C58B124 (2)
C58—C46—C45120.0 (8)C57B—C56B—C58B106.3 (19)
C58—C46—C54119.9 (7)C60B—C57B—C56B115.9 (19)
C45—C46—C54108.3 (7)C60B—C57B—C32B117.6 (19)
C48—C47—C53119.6 (8)C56B—C57B—C32B113.0 (18)
C48—C47—C45119.9 (8)C46B—C58B—C33B122 (2)
C53—C47—C45108.6 (7)C46B—C58B—C56B120.9 (19)
C47—C48—C59118.4 (9)C33B—C58B—C56B106.2 (19)
C47—C48—C49121.8 (9)C43B—C59B—C41B118 (3)
C59—C48—C49107.4 (9)C43B—C59B—C48B128 (3)
C50—C49—C40121.9 (7)C41B—C59B—C48B102 (2)
C50—C49—C48117.8 (8)C22B—C60B—C57B114 (2)
C40—C49—C48108.8 (7)C22B—C60B—C8B111 (2)
C49—C50—C51120.5 (7)C57B—C60B—C8B124 (2)
C49—C50—C52120.3 (6)C68—S1—C6792.40 (18)
C51—C50—C52107.5 (6)C70—S2—C6992.1 (2)
C14—C51—C5119.3 (8)C72—S3—C7192.4 (2)
C14—C51—C50118.6 (8)C68—C61—C66112.3 (3)
C5—C51—C50110.2 (8)C68—C61—C62127.0 (4)
C53—C52—C50122.7 (7)C66—C61—C62120.6 (3)
C53—C52—C6118.6 (7)C69—C62—C63112.6 (3)
C50—C52—C6106.6 (6)C69—C62—C61128.0 (3)
C52—C53—C54121.0 (7)C63—C62—C61119.4 (3)
C52—C53—C47117.8 (8)C70—C63—C62111.5 (3)
C54—C53—C47109.0 (7)C70—C63—C64128.3 (4)
C55—C54—C53121.6 (9)C62—C63—C64120.2 (3)
C55—C54—C46119.0 (8)C71—C64—C65111.8 (4)
C53—C54—C46106.7 (7)C71—C64—C63127.8 (4)
C54—C55—C1118.7 (9)C65—C64—C63120.3 (3)
C54—C55—C36119.2 (10)C72—C65—C64112.5 (3)
C1—C55—C36110.6 (8)C72—C65—C66127.9 (3)
C36—C56—C57119.5 (8)C64—C65—C66119.5 (3)
C36—C56—C58121.1 (8)C67—C66—C61112.7 (3)
C57—C56—C58107.9 (8)C67—C66—C65127.5 (4)
C60—C57—C56118.9 (8)C61—C66—C65119.8 (3)
C60—C57—C32120.4 (8)C66—C67—S1111.3 (3)
C56—C57—C32108.0 (7)C66—C67—H67131 (3)
C46—C58—C33121.6 (8)S1—C67—H67118 (3)
C46—C58—C56119.3 (8)C61—C68—S1111.3 (3)
C33—C58—C56107.1 (8)C61—C68—H68125 (3)
C43—C59—C48122.6 (8)S1—C68—H68123 (3)
C43—C59—C41118.9 (8)C62—C69—S2111.5 (3)
C48—C59—C41107.1 (8)C62—C69—H69134 (3)
C57—C60—C8121.9 (8)S2—C69—H69115 (3)
C57—C60—C22118.0 (7)C63—C70—S2112.3 (3)
C8—C60—C22108.3 (7)C63—C70—H70135 (3)
C2B—C1B—C6B118.7 (18)S2—C70—H70113 (3)
C2B—C1B—C55B111.5 (18)C64—C71—S3111.6 (3)
C6B—C1B—C55B117.9 (17)C64—C71—H71125 (3)
C3B—C2B—C1B126 (2)S3—C71—H71123 (3)
C3B—C2B—C7B117 (2)C65—C72—S3111.6 (3)
C1B—C2B—C7B104.3 (19)C65—C72—H72130 (3)
C2B—C3B—C10B123 (3)S3—C72—H72119 (3)
C2B—C3B—C4B116 (2)C74—C73—C78122.6 (4)
C10B—C3B—C4B109 (2)C74—C73—H73118.7
C5B—C4B—C12B119 (2)C78—C73—H73118.7
C5B—C4B—C3B118 (3)C73—C74—C75120.4 (5)
C12B—C4B—C3B108 (2)C73—C74—H74119.8
C4B—C5B—C51B120 (3)C75—C74—H74119.8
C4B—C5B—C6B125 (3)C76—C75—C74118.3 (5)
C51B—C5B—C6B107 (2)C76—C75—H75120.8
C1B—C6B—C5B116 (2)C74—C75—H75120.8
C1B—C6B—C52B122.0 (17)C77—C76—C75120.9 (4)
C5B—C6B—C52B108.5 (18)C77—C76—H76119.5
C8B—C7B—C2B120 (2)C75—C76—H76119.5
C8B—C7B—C36B115 (2)C76—C77—C78121.7 (4)
C2B—C7B—C36B113 (2)C76—C77—H77119.2
C7B—C8B—C60B120 (2)C78—C77—H77119.2
C7B—C8B—C9B122 (2)C77—C78—C73116.1 (4)
C60B—C8B—C9B108 (2)C77—C78—C79121.8 (4)
C10B—C9B—C8B119 (3)C73—C78—C79122.1 (4)
C10B—C9B—C21B125 (3)C78—C79—H79A109.5
C8B—C9B—C21B105 (2)C78—C79—H79B109.5
C9B—C10B—C3B119 (3)H79A—C79—H79B109.5
C9B—C10B—C11B122 (3)C78—C79—H79C109.5
C3B—C10B—C11B107 (2)H79A—C79—H79C109.5
C19B—C11B—C12B122 (2)H79B—C79—H79C109.5
C19B—C11B—C10B116 (2)
C6—C1—C2—C30.4 (10)C1B—C2B—C7B—C8B142 (3)
C55—C1—C2—C3142.7 (8)C3B—C2B—C7B—C36B144 (3)
C6—C1—C2—C7142.4 (9)C1B—C2B—C7B—C36B1 (3)
C55—C1—C2—C70.6 (11)C2B—C7B—C8B—C60B139 (3)
C1—C2—C3—C10137.1 (7)C36B—C7B—C8B—C60B0 (5)
C7—C2—C3—C101.3 (11)C2B—C7B—C8B—C9B3 (5)
C1—C2—C3—C41.2 (9)C36B—C7B—C8B—C9B142 (3)
C7—C2—C3—C4139.6 (9)C7B—C8B—C9B—C10B2 (6)
C2—C3—C4—C51.5 (9)C60B—C8B—C9B—C10B144 (4)
C10—C3—C4—C5141.8 (7)C7B—C8B—C9B—C21B147 (4)
C2—C3—C4—C12143.0 (6)C60B—C8B—C9B—C21B1 (4)
C10—C3—C4—C120.3 (7)C8B—C9B—C10B—C3B2 (7)
C12—C4—C5—C510.5 (10)C21B—C9B—C10B—C3B139 (4)
C3—C4—C5—C51137.1 (8)C8B—C9B—C10B—C11B137 (4)
C12—C4—C5—C6138.4 (7)C21B—C9B—C10B—C11B0 (8)
C3—C4—C5—C60.9 (10)C2B—C3B—C10B—C9B2 (6)
C2—C1—C6—C50.2 (10)C4B—C3B—C10B—C9B143 (4)
C55—C1—C6—C5138.9 (8)C2B—C3B—C10B—C11B142 (3)
C2—C1—C6—C52138.2 (7)C4B—C3B—C10B—C11B1 (5)
C55—C1—C6—C520.5 (11)C9B—C10B—C11B—C19B2 (6)
C4—C5—C6—C10.0 (9)C3B—C10B—C11B—C19B145 (3)
C51—C5—C6—C1143.1 (7)C9B—C10B—C11B—C12B140 (4)
C4—C5—C6—C52142.8 (6)C3B—C10B—C11B—C12B3 (4)
C51—C5—C6—C520.4 (7)C19B—C11B—C12B—C13B3 (4)
C3—C2—C7—C81.0 (17)C10B—C11B—C12B—C13B143 (3)
C1—C2—C7—C8142.3 (11)C19B—C11B—C12B—C4B143 (3)
C3—C2—C7—C36143.3 (9)C10B—C11B—C12B—C4B4 (4)
C1—C2—C7—C360.0 (14)C5B—C4B—C12B—C13B5 (5)
C2—C7—C8—C60138.3 (11)C3B—C4B—C12B—C13B143 (3)
C36—C7—C8—C600.8 (18)C5B—C4B—C12B—C11B141 (3)
C2—C7—C8—C90.6 (18)C3B—C4B—C12B—C11B3 (3)
C36—C7—C8—C9139.7 (12)C11B—C12B—C13B—C17B2 (3)
C7—C8—C9—C100.5 (15)C4B—C12B—C13B—C17B139 (3)
C60—C8—C9—C10142.4 (9)C11B—C12B—C13B—C14B140 (2)
C7—C8—C9—C21142.5 (12)C4B—C12B—C13B—C14B1 (4)
C60—C8—C9—C210.4 (12)C12B—C13B—C14B—C51B0 (4)
C21—C9—C10—C111.4 (14)C17B—C13B—C14B—C51B140 (2)
C8—C9—C10—C11138.3 (8)C12B—C13B—C14B—C15B143 (2)
C21—C9—C10—C3137.6 (10)C17B—C13B—C14B—C15B4 (3)
C8—C9—C10—C30.8 (12)C51B—C14B—C15B—C40B2 (4)
C2—C3—C10—C91.2 (10)C13B—C14B—C15B—C40B144 (2)
C4—C3—C10—C9143.0 (8)C51B—C14B—C15B—C16B139 (2)
C2—C3—C10—C11142.1 (6)C13B—C14B—C15B—C16B3 (3)
C4—C3—C10—C110.3 (7)C40B—C15B—C16B—C39B2 (3)
C9—C10—C11—C190.5 (10)C14B—C15B—C16B—C39B145 (2)
C3—C10—C11—C19142.7 (6)C40B—C15B—C16B—C17B144 (2)
C9—C10—C11—C12142.4 (7)C14B—C15B—C16B—C17B1 (3)
C3—C10—C11—C120.7 (7)C12B—C13B—C17B—C18B3 (4)
C5—C4—C12—C130.5 (10)C14B—C13B—C17B—C18B143 (3)
C3—C4—C12—C13142.1 (6)C12B—C13B—C17B—C16B143 (2)
C5—C4—C12—C11143.3 (6)C14B—C13B—C17B—C16B3 (3)
C3—C4—C12—C110.7 (7)C39B—C16B—C17B—C18B2 (4)
C19—C11—C12—C130.2 (9)C15B—C16B—C17B—C18B145 (2)
C10—C11—C12—C13142.8 (7)C39B—C16B—C17B—C13B144 (3)
C19—C11—C12—C4143.8 (7)C15B—C16B—C17B—C13B1 (3)
C10—C11—C12—C40.9 (7)C13B—C17B—C18B—C19B4 (4)
C4—C12—C13—C17137.7 (8)C16B—C17B—C18B—C19B137 (2)
C11—C12—C13—C170.5 (10)C13B—C17B—C18B—C26B140 (2)
C4—C12—C13—C140.7 (11)C16B—C17B—C18B—C26B2 (4)
C11—C12—C13—C14138.8 (7)C12B—C11B—C19B—C18B4 (3)
C12—C13—C14—C511.0 (12)C10B—C11B—C19B—C18B141 (3)
C17—C13—C14—C51141.0 (8)C12B—C11B—C19B—C20B135 (2)
C12—C13—C14—C15143.9 (7)C10B—C11B—C19B—C20B2 (4)
C17—C13—C14—C151.9 (9)C17B—C18B—C19B—C11B5 (3)
C51—C14—C15—C400.4 (12)C26B—C18B—C19B—C11B144 (2)
C13—C14—C15—C40142.9 (8)C17B—C18B—C19B—C20B137 (3)
C51—C14—C15—C16142.5 (9)C26B—C18B—C19B—C20B2 (3)
C13—C14—C15—C160.8 (9)C11B—C19B—C20B—C21B1 (4)
C40—C15—C16—C390.3 (13)C18B—C19B—C20B—C21B139 (3)
C14—C15—C16—C39142.4 (9)C11B—C19B—C20B—C25B144 (2)
C40—C15—C16—C17141.6 (8)C18B—C19B—C20B—C25B4 (3)
C14—C15—C16—C170.5 (9)C19B—C20B—C21B—C22B133 (3)
C12—C13—C17—C180.6 (11)C25B—C20B—C21B—C22B4 (5)
C14—C13—C17—C18141.7 (7)C19B—C20B—C21B—C9B4 (5)
C12—C13—C17—C16143.3 (7)C25B—C20B—C21B—C9B141 (3)
C14—C13—C17—C162.2 (9)C10B—C9B—C21B—C20B3 (6)
C39—C16—C17—C180.4 (13)C8B—C9B—C21B—C20B145 (4)
C15—C16—C17—C18142.3 (7)C10B—C9B—C21B—C22B140 (5)
C39—C16—C17—C13143.6 (10)C8B—C9B—C21B—C22B2 (5)
C15—C16—C17—C131.7 (9)C20B—C21B—C22B—C23B8 (5)
C13—C17—C18—C190.1 (11)C9B—C21B—C22B—C23B145 (3)
C16—C17—C18—C19139.0 (8)C20B—C21B—C22B—C60B140 (4)
C13—C17—C18—C26139.4 (8)C9B—C21B—C22B—C60B3 (5)
C16—C17—C18—C260.2 (11)C60B—C22B—C23B—C31B6 (5)
C10—C11—C19—C18137.6 (7)C21B—C22B—C23B—C31B143 (3)
C12—C11—C19—C180.6 (10)C60B—C22B—C23B—C24B129 (3)
C10—C11—C19—C200.8 (10)C21B—C22B—C23B—C24B8 (5)
C12—C11—C19—C20139.1 (7)C22B—C23B—C24B—C25B4 (4)
C17—C18—C19—C110.5 (11)C31B—C23B—C24B—C25B142 (3)
C26—C18—C19—C11142.3 (8)C22B—C23B—C24B—C29B140 (3)
C17—C18—C19—C20142.8 (7)C31B—C23B—C24B—C29B2 (3)
C26—C18—C19—C200.1 (8)C29B—C24B—C25B—C26B1 (4)
C11—C19—C20—C212.2 (12)C23B—C24B—C25B—C26B139 (2)
C18—C19—C20—C21140.6 (10)C29B—C24B—C25B—C20B140 (2)
C11—C19—C20—C25142.2 (7)C23B—C24B—C25B—C20B0 (4)
C18—C19—C20—C250.6 (8)C21B—C20B—C25B—C24B0 (4)
C19—C20—C21—C93.1 (17)C19B—C20B—C25B—C24B146 (2)
C25—C20—C21—C9139.5 (10)C21B—C20B—C25B—C26B142 (3)
C19—C20—C21—C22137.1 (11)C19B—C20B—C25B—C26B4 (3)
C25—C20—C21—C220.8 (17)C24B—C25B—C26B—C27B5 (4)
C10—C9—C21—C202.8 (18)C20B—C25B—C26B—C27B136 (3)
C8—C9—C21—C20144.5 (11)C24B—C25B—C26B—C18B144 (2)
C10—C9—C21—C22142.4 (9)C20B—C25B—C26B—C18B3 (3)
C8—C9—C21—C220.6 (14)C17B—C18B—C26B—C25B143 (2)
C20—C21—C22—C230.4 (17)C19B—C18B—C26B—C25B1 (2)
C9—C21—C22—C23143.3 (9)C17B—C18B—C26B—C27B0 (4)
C20—C21—C22—C60143.1 (12)C19B—C18B—C26B—C27B142 (2)
C9—C21—C22—C600.6 (13)C25B—C26B—C27B—C28B7 (4)
C60—C22—C23—C311.2 (10)C18B—C26B—C27B—C28B141 (2)
C21—C22—C23—C31138.6 (10)C25B—C26B—C27B—C39B136 (3)
C60—C22—C23—C24137.8 (8)C18B—C26B—C27B—C39B2 (4)
C21—C22—C23—C240.4 (11)C26B—C27B—C28B—C29B3 (4)
C22—C23—C24—C250.7 (10)C39B—C27B—C28B—C29B145 (2)
C31—C23—C24—C25142.7 (8)C26B—C27B—C28B—C37B148 (3)
C22—C23—C24—C29143.9 (6)C39B—C27B—C28B—C37B0 (3)
C31—C23—C24—C290.5 (8)C37B—C28B—C29B—C24B138 (2)
C29—C24—C25—C262.4 (11)C27B—C28B—C29B—C24B3 (3)
C23—C24—C25—C26136.9 (8)C37B—C28B—C29B—C30B3 (4)
C29—C24—C25—C20140.4 (7)C27B—C28B—C29B—C30B138 (3)
C23—C24—C25—C201.1 (11)C25B—C24B—C29B—C28B5 (3)
C21—C20—C25—C241.1 (12)C23B—C24B—C29B—C28B140 (2)
C19—C20—C25—C24142.2 (7)C25B—C24B—C29B—C30B144 (3)
C21—C20—C25—C26142.0 (10)C23B—C24B—C29B—C30B1 (3)
C19—C20—C25—C260.9 (9)C28B—C29B—C30B—C35B1 (6)
C24—C25—C26—C270.1 (13)C24B—C29B—C30B—C35B142 (4)
C20—C25—C26—C27142.2 (9)C28B—C29B—C30B—C31B141 (3)
C24—C25—C26—C18141.3 (8)C24B—C29B—C30B—C31B1 (4)
C20—C25—C26—C180.9 (9)C22B—C23B—C31B—C32B1 (4)
C17—C18—C26—C271.8 (13)C24B—C23B—C31B—C32B143 (3)
C19—C18—C26—C27141.8 (10)C22B—C23B—C31B—C30B145 (3)
C17—C18—C26—C25143.1 (7)C24B—C23B—C31B—C30B3 (4)
C19—C18—C26—C250.5 (9)C35B—C30B—C31B—C32B0 (6)
C25—C26—C27—C281.5 (15)C29B—C30B—C31B—C32B143 (3)
C18—C26—C27—C28137.7 (10)C35B—C30B—C31B—C23B145 (4)
C25—C26—C27—C39138.9 (11)C29B—C30B—C31B—C23B2 (4)
C18—C26—C27—C392.7 (16)C23B—C31B—C32B—C33B139 (3)
C26—C27—C28—C290.5 (15)C30B—C31B—C32B—C33B2 (4)
C39—C27—C28—C29142.6 (9)C23B—C31B—C32B—C57B3 (4)
C26—C27—C28—C37144.1 (10)C30B—C31B—C32B—C57B138 (3)
C39—C27—C28—C371.0 (12)C31B—C32B—C33B—C34B3 (4)
C37—C28—C29—C300.6 (11)C57B—C32B—C33B—C34B147 (2)
C27—C28—C29—C30138.2 (9)C31B—C32B—C33B—C58B140 (2)
C37—C28—C29—C24135.8 (8)C57B—C32B—C33B—C58B5 (3)
C27—C28—C29—C241.9 (12)C58B—C33B—C34B—C35B138 (3)
C25—C24—C29—C283.4 (11)C32B—C33B—C34B—C35B2 (3)
C23—C24—C29—C28141.3 (7)C58B—C33B—C34B—C44B1 (3)
C25—C24—C29—C30143.7 (7)C32B—C33B—C34B—C44B141 (2)
C23—C24—C29—C301.1 (8)C31B—C30B—C35B—C34B1 (6)
C28—C29—C30—C350.2 (10)C29B—C30B—C35B—C34B137 (3)
C24—C29—C30—C35141.9 (7)C31B—C30B—C35B—C42B138 (3)
C28—C29—C30—C31143.0 (7)C29B—C30B—C35B—C42B0 (6)
C24—C29—C30—C311.3 (8)C33B—C34B—C35B—C30B0 (5)
C22—C23—C31—C320.9 (12)C44B—C34B—C35B—C30B142 (4)
C24—C23—C31—C32142.3 (8)C33B—C34B—C35B—C42B143 (3)
C22—C23—C31—C30142.8 (7)C44B—C34B—C35B—C42B0 (3)
C24—C23—C31—C300.3 (9)C8B—C7B—C36B—C56B6 (4)
C35—C30—C31—C321.0 (12)C2B—C7B—C36B—C56B136 (3)
C29—C30—C31—C32142.6 (8)C8B—C7B—C36B—C55B142 (3)
C35—C30—C31—C23142.6 (7)C2B—C7B—C36B—C55B0 (3)
C29—C30—C31—C231.0 (9)C29B—C28B—C37B—C42B4 (4)
C23—C31—C32—C33137.9 (8)C27B—C28B—C37B—C42B140 (3)
C30—C31—C32—C330.7 (13)C29B—C28B—C37B—C38B143 (2)
C23—C31—C32—C571.1 (13)C27B—C28B—C37B—C38B2 (3)
C30—C31—C32—C57138.3 (8)C42B—C37B—C38B—C41B2 (4)
C31—C32—C33—C58141.6 (9)C28B—C37B—C38B—C41B140 (3)
C57—C32—C33—C582.5 (9)C42B—C37B—C38B—C39B144 (3)
C31—C32—C33—C340.7 (12)C28B—C37B—C38B—C39B3 (3)
C57—C32—C33—C34144.8 (7)C15B—C16B—C39B—C27B140 (3)
C58—C33—C34—C35136.4 (8)C17B—C16B—C39B—C27B1 (4)
C32—C33—C34—C351.9 (10)C15B—C16B—C39B—C38B9 (4)
C58—C33—C34—C440.7 (10)C17B—C16B—C39B—C38B130 (3)
C32—C33—C34—C44139.0 (7)C28B—C27B—C39B—C16B143 (3)
C29—C30—C35—C34139.4 (7)C26B—C27B—C39B—C16B1 (5)
C31—C30—C35—C340.1 (10)C28B—C27B—C39B—C38B1 (3)
C29—C30—C35—C420.9 (11)C26B—C27B—C39B—C38B143 (3)
C31—C30—C35—C42138.3 (8)C41B—C38B—C39B—C16B8 (4)
C33—C34—C35—C301.7 (10)C37B—C38B—C39B—C16B138 (3)
C44—C34—C35—C30142.7 (6)C41B—C38B—C39B—C27B144 (3)
C33—C34—C35—C42142.2 (6)C37B—C38B—C39B—C27B2 (3)
C44—C34—C35—C421.3 (7)C16B—C15B—C40B—C49B141 (2)
C8—C7—C36—C562.5 (19)C14B—C15B—C40B—C49B2 (3)
C2—C7—C36—C56141.1 (10)C16B—C15B—C40B—C41B5 (4)
C8—C7—C36—C55144.2 (12)C14B—C15B—C40B—C41B134 (3)
C2—C7—C36—C550.6 (14)C37B—C38B—C41B—C59B1 (5)
C29—C28—C37—C420.6 (11)C39B—C38B—C41B—C59B141 (3)
C27—C28—C37—C42143.0 (8)C37B—C38B—C41B—C40B139 (3)
C29—C28—C37—C38141.5 (10)C39B—C38B—C41B—C40B1 (4)
C27—C28—C37—C380.9 (11)C15B—C40B—C41B—C38B5 (4)
C42—C37—C38—C413.0 (17)C49B—C40B—C41B—C38B143 (3)
C28—C37—C38—C41140.8 (11)C15B—C40B—C41B—C59B137 (3)
C42—C37—C38—C39144.3 (9)C49B—C40B—C41B—C59B1 (4)
C28—C37—C38—C390.5 (13)C28B—C37B—C42B—C43B134 (4)
C15—C16—C39—C27136.9 (11)C38B—C37B—C42B—C43B2 (5)
C17—C16—C39—C270.5 (17)C28B—C37B—C42B—C35B4 (4)
C15—C16—C39—C381.1 (16)C38B—C37B—C42B—C35B139 (3)
C17—C16—C39—C38136.3 (11)C30B—C35B—C42B—C37B2 (5)
C26—C27—C39—C162.1 (18)C34B—C35B—C42B—C37B144 (3)
C28—C27—C39—C16141.1 (11)C30B—C35B—C42B—C43B140 (4)
C26—C27—C39—C38143.9 (12)C34B—C35B—C42B—C43B2 (4)
C28—C27—C39—C380.7 (14)C37B—C42B—C43B—C59B1 (7)
C41—C38—C39—C161.1 (19)C35B—C42B—C43B—C59B141 (5)
C37—C38—C39—C16142.1 (11)C37B—C42B—C43B—C44B143 (3)
C41—C38—C39—C27143.3 (12)C35B—C42B—C43B—C44B3 (5)
C37—C38—C39—C270.1 (14)C59B—C43B—C44B—C45B3 (6)
C16—C15—C40—C49139.3 (8)C42B—C43B—C44B—C45B147 (3)
C14—C15—C40—C491.4 (12)C59B—C43B—C44B—C34B142 (4)
C16—C15—C40—C410.5 (13)C42B—C43B—C44B—C34B3 (4)
C14—C15—C40—C41137.4 (9)C33B—C34B—C44B—C45B1 (3)
C37—C38—C41—C40136.8 (11)C35B—C34B—C44B—C45B144 (2)
C39—C38—C41—C400.4 (17)C33B—C34B—C44B—C43B143 (3)
C37—C38—C41—C591.0 (18)C35B—C34B—C44B—C43B2 (4)
C39—C38—C41—C59138.2 (11)C43B—C44B—C45B—C46B140 (3)
C15—C40—C41—C380.4 (14)C34B—C44B—C45B—C46B0 (3)
C49—C40—C41—C38143.2 (10)C43B—C44B—C45B—C47B5 (4)
C15—C40—C41—C59141.2 (9)C34B—C44B—C45B—C47B135 (2)
C49—C40—C41—C591.6 (10)C44B—C45B—C46B—C58B0 (3)
C28—C37—C42—C43137.6 (7)C47B—C45B—C46B—C58B138 (2)
C38—C37—C42—C432.6 (11)C44B—C45B—C46B—C54B142.4 (19)
C28—C37—C42—C350.2 (10)C47B—C45B—C46B—C54B4 (2)
C38—C37—C42—C35140.4 (9)C44B—C45B—C47B—C48B2 (4)
C30—C35—C42—C371.0 (10)C46B—C45B—C47B—C48B139 (3)
C34—C35—C42—C37143.9 (6)C44B—C45B—C47B—C53B143 (2)
C30—C35—C42—C43141.4 (7)C46B—C45B—C47B—C53B5 (3)
C34—C35—C42—C431.5 (7)C53B—C47B—C48B—C59B143 (3)
C37—C42—C43—C590.3 (10)C45B—C47B—C48B—C59B3 (5)
C35—C42—C43—C59140.7 (7)C53B—C47B—C48B—C49B8 (5)
C37—C42—C43—C44141.5 (6)C45B—C47B—C48B—C49B132 (3)
C35—C42—C43—C441.2 (7)C15B—C40B—C49B—C50B6 (4)
C59—C43—C44—C451.2 (10)C41B—C40B—C49B—C50B139 (3)
C42—C43—C44—C45144.0 (6)C15B—C40B—C49B—C48B148 (3)
C59—C43—C44—C34142.5 (7)C41B—C40B—C49B—C48B3 (3)
C42—C43—C44—C340.4 (7)C47B—C48B—C49B—C50B9 (5)
C33—C34—C44—C450.1 (9)C59B—C48B—C49B—C50B143 (3)
C35—C34—C44—C45143.2 (7)C47B—C48B—C49B—C40B139 (3)
C33—C34—C44—C43143.6 (6)C59B—C48B—C49B—C40B6 (4)
C35—C34—C44—C430.6 (7)C40B—C49B—C50B—C51B5 (4)
C43—C44—C45—C46138.6 (7)C48B—C49B—C50B—C51B145 (3)
C34—C44—C45—C461.3 (9)C40B—C49B—C50B—C52B133 (3)
C43—C44—C45—C471.9 (9)C48B—C49B—C50B—C52B6 (4)
C34—C44—C45—C47138.0 (7)C13B—C14B—C51B—C5B2 (4)
C44—C45—C46—C581.5 (10)C15B—C14B—C51B—C5B134 (3)
C47—C45—C46—C58143.1 (7)C13B—C14B—C51B—C50B139 (2)
C44—C45—C46—C54141.4 (7)C15B—C14B—C51B—C50B3 (3)
C47—C45—C46—C540.1 (8)C4B—C5B—C51B—C14B6 (6)
C44—C45—C47—C481.1 (11)C6B—C5B—C51B—C14B144 (3)
C46—C45—C47—C48142.6 (9)C4B—C5B—C51B—C50B144 (4)
C44—C45—C47—C53141.4 (6)C6B—C5B—C51B—C50B5 (4)
C46—C45—C47—C530.0 (8)C49B—C50B—C51B—C14B0 (3)
C53—C47—C48—C59139.0 (10)C52B—C50B—C51B—C14B144 (2)
C45—C47—C48—C590.5 (16)C49B—C50B—C51B—C5B141 (3)
C53—C47—C48—C491.7 (16)C52B—C50B—C51B—C5B3 (3)
C45—C47—C48—C49136.8 (9)C49B—C50B—C52B—C53B2 (4)
C15—C40—C49—C501.5 (12)C51B—C50B—C52B—C53B144 (2)
C41—C40—C49—C50143.1 (7)C49B—C50B—C52B—C6B142 (2)
C15—C40—C49—C48143.9 (10)C51B—C50B—C52B—C6B0 (2)
C41—C40—C49—C480.8 (10)C1B—C6B—C52B—C53B4 (3)
C47—C48—C49—C502.5 (15)C5B—C6B—C52B—C53B142 (3)
C59—C48—C49—C50143.8 (8)C1B—C6B—C52B—C50B141.4 (19)
C47—C48—C49—C40141.7 (11)C5B—C6B—C52B—C50B3 (3)
C59—C48—C49—C400.4 (12)C50B—C52B—C53B—C54B140 (2)
C40—C49—C50—C510.6 (10)C6B—C52B—C53B—C54B0 (3)
C48—C49—C50—C51139.8 (9)C50B—C52B—C53B—C47B0 (3)
C40—C49—C50—C52138.0 (8)C6B—C52B—C53B—C47B139 (2)
C48—C49—C50—C521.2 (10)C48B—C47B—C53B—C52B4 (4)
C13—C14—C51—C51.0 (13)C45B—C47B—C53B—C52B145 (2)
C15—C14—C51—C5138.7 (8)C48B—C47B—C53B—C54B144 (3)
C13—C14—C51—C50138.3 (8)C45B—C47B—C53B—C54B5 (3)
C15—C14—C51—C500.5 (12)C52B—C53B—C54B—C55B5 (4)
C4—C5—C51—C140.8 (11)C47B—C53B—C54B—C55B136 (3)
C6—C5—C51—C14143.3 (8)C52B—C53B—C54B—C46B143 (2)
C4—C5—C51—C50141.6 (7)C47B—C53B—C54B—C46B2 (3)
C6—C5—C51—C500.9 (9)C58B—C46B—C54B—C55B0 (3)
C49—C50—C51—C140.4 (11)C45B—C46B—C54B—C55B144 (2)
C52—C50—C51—C14143.7 (8)C58B—C46B—C54B—C53B143 (2)
C49—C50—C51—C5142.2 (7)C45B—C46B—C54B—C53B1 (2)
C52—C50—C51—C51.0 (9)C53B—C54B—C55B—C1B5 (4)
C49—C50—C52—C530.9 (9)C46B—C54B—C55B—C1B139 (2)
C51—C50—C52—C53142.4 (7)C53B—C54B—C55B—C36B135 (3)
C49—C50—C52—C6142.6 (6)C46B—C54B—C55B—C36B1 (4)
C51—C50—C52—C60.7 (7)C2B—C1B—C55B—C54B144 (3)
C1—C6—C52—C531.3 (9)C6B—C1B—C55B—C54B1 (3)
C5—C6—C52—C53143.7 (6)C2B—C1B—C55B—C36B2 (3)
C1—C6—C52—C50142.2 (6)C6B—C1B—C55B—C36B145 (2)
C5—C6—C52—C500.2 (7)C56B—C36B—C55B—C54B1 (4)
C50—C52—C53—C54136.7 (8)C7B—C36B—C55B—C54B142 (3)
C6—C52—C53—C540.7 (10)C56B—C36B—C55B—C1B142 (3)
C50—C52—C53—C471.7 (10)C7B—C36B—C55B—C1B1 (3)
C6—C52—C53—C47139.1 (7)C55B—C36B—C56B—C57B139 (3)
C48—C47—C53—C520.4 (11)C7B—C36B—C56B—C57B8 (4)
C45—C47—C53—C52143.1 (6)C55B—C36B—C56B—C58B1 (4)
C48—C47—C53—C54142.6 (10)C7B—C36B—C56B—C58B132 (3)
C45—C47—C53—C540.1 (8)C36B—C56B—C57B—C60B3 (3)
C52—C53—C54—C550.7 (13)C58B—C56B—C57B—C60B143 (2)
C47—C53—C54—C55140.9 (9)C36B—C56B—C57B—C32B143 (2)
C52—C53—C54—C46141.8 (7)C58B—C56B—C57B—C32B3 (3)
C47—C53—C54—C460.2 (8)C31B—C32B—C57B—C60B0 (4)
C58—C46—C54—C550.9 (12)C33B—C32B—C57B—C60B144 (2)
C45—C46—C54—C55142.1 (9)C31B—C32B—C57B—C56B139 (3)
C58—C46—C54—C53143.2 (7)C33B—C32B—C57B—C56B4 (3)
C45—C46—C54—C530.2 (8)C45B—C46B—C58B—C33B0 (3)
C53—C54—C55—C11.5 (15)C54B—C46B—C58B—C33B138 (2)
C46—C54—C55—C1138.1 (9)C45B—C46B—C58B—C56B139 (2)
C53—C54—C55—C36138.4 (10)C54B—C46B—C58B—C56B1 (3)
C46—C54—C55—C361.8 (15)C34B—C33B—C58B—C46B0 (3)
C6—C1—C55—C540.9 (14)C32B—C33B—C58B—C46B141 (2)
C2—C1—C55—C54144.2 (10)C34B—C33B—C58B—C56B144 (2)
C6—C1—C55—C36142.2 (9)C32B—C33B—C58B—C56B3 (3)
C2—C1—C55—C361.1 (11)C36B—C56B—C58B—C46B0 (4)
C56—C36—C55—C542.1 (17)C57B—C56B—C58B—C46B144 (2)
C7—C36—C55—C54143.9 (12)C36B—C56B—C58B—C33B144 (3)
C56—C36—C55—C1140.7 (11)C57B—C56B—C58B—C33B0 (3)
C7—C36—C55—C11.0 (13)C42B—C43B—C59B—C41B0 (7)
C55—C36—C56—C57137.7 (11)C44B—C43B—C59B—C41B139 (4)
C7—C36—C56—C572.6 (16)C42B—C43B—C59B—C48B135 (4)
C55—C36—C56—C581.4 (16)C44B—C43B—C59B—C48B3 (8)
C7—C36—C56—C58136.5 (12)C38B—C41B—C59B—C43B0 (6)
C36—C56—C57—C601.0 (13)C40B—C41B—C59B—C43B141 (4)
C58—C56—C57—C60142.9 (8)C38B—C41B—C59B—C48B146 (3)
C36—C56—C57—C32142.9 (9)C40B—C41B—C59B—C48B4 (4)
C58—C56—C57—C321.0 (9)C47B—C48B—C59B—C43B6 (6)
C31—C32—C57—C601.8 (12)C49B—C48B—C59B—C43B134 (5)
C33—C32—C57—C60143.3 (8)C47B—C48B—C59B—C41B147 (3)
C31—C32—C57—C56143.0 (9)C49B—C48B—C59B—C41B6 (4)
C33—C32—C57—C562.1 (9)C23B—C22B—C60B—C57B9 (5)
C45—C46—C58—C330.7 (10)C21B—C22B—C60B—C57B148 (3)
C54—C46—C58—C33138.0 (8)C23B—C22B—C60B—C8B137 (3)
C45—C46—C58—C56138.5 (8)C21B—C22B—C60B—C8B3 (4)
C54—C46—C58—C560.2 (11)C56B—C57B—C60B—C22B143 (3)
C34—C33—C58—C460.5 (10)C32B—C57B—C60B—C22B5 (3)
C32—C33—C58—C46140.4 (7)C56B—C57B—C60B—C8B3 (4)
C34—C33—C58—C56141.8 (7)C32B—C57B—C60B—C8B135 (3)
C32—C33—C58—C561.9 (9)C7B—C8B—C60B—C22B146 (3)
C36—C56—C58—C460.4 (13)C9B—C8B—C60B—C22B1 (4)
C57—C56—C58—C46142.8 (8)C7B—C8B—C60B—C57B4 (5)
C36—C56—C58—C33143.7 (10)C9B—C8B—C60B—C57B143 (3)
C57—C56—C58—C330.5 (9)C68—C61—C62—C692.7 (6)
C44—C43—C59—C480.5 (13)C66—C61—C62—C69178.0 (4)
C42—C43—C59—C48137.0 (10)C68—C61—C62—C63176.7 (3)
C44—C43—C59—C41139.3 (8)C66—C61—C62—C632.6 (5)
C42—C43—C59—C411.8 (12)C69—C62—C63—C701.2 (5)
C47—C48—C59—C431.3 (18)C61—C62—C63—C70178.3 (3)
C49—C48—C59—C43141.6 (9)C69—C62—C63—C64178.1 (4)
C47—C48—C59—C41144.2 (11)C61—C62—C63—C642.4 (5)
C49—C48—C59—C411.4 (13)C70—C63—C64—C710.2 (7)
C38—C41—C59—C431.5 (14)C62—C63—C64—C71179.3 (4)
C40—C41—C59—C43142.7 (8)C70—C63—C64—C65179.3 (4)
C38—C41—C59—C48143.1 (12)C62—C63—C64—C650.2 (5)
C40—C41—C59—C481.9 (11)C71—C64—C65—C720.2 (5)
C56—C57—C60—C80.7 (12)C63—C64—C65—C72179.3 (4)
C32—C57—C60—C8136.4 (9)C71—C64—C65—C66178.5 (3)
C56—C57—C60—C22139.2 (8)C63—C64—C65—C661.9 (5)
C32—C57—C60—C222.1 (12)C68—C61—C66—C670.1 (5)
C7—C8—C60—C570.7 (15)C62—C61—C66—C67179.3 (3)
C9—C8—C60—C57142.0 (9)C68—C61—C66—C65178.9 (3)
C7—C8—C60—C22142.7 (10)C62—C61—C66—C650.5 (5)
C9—C8—C60—C220.0 (10)C72—C65—C66—C671.7 (6)
C23—C22—C60—C571.9 (11)C64—C65—C66—C67176.8 (3)
C21—C22—C60—C57143.3 (10)C72—C65—C66—C61179.7 (4)
C23—C22—C60—C8141.8 (7)C64—C65—C66—C611.8 (5)
C21—C22—C60—C80.4 (11)C61—C66—C67—S10.2 (4)
C6B—C1B—C2B—C3B3 (4)C65—C66—C67—S1178.8 (3)
C55B—C1B—C2B—C3B139 (3)C68—S1—C67—C660.1 (3)
C6B—C1B—C2B—C7B144 (2)C66—C61—C68—S10.0 (4)
C55B—C1B—C2B—C7B2 (3)C62—C61—C68—S1179.4 (3)
C1B—C2B—C3B—C10B133 (4)C67—S1—C68—C610.1 (3)
C7B—C2B—C3B—C10B3 (5)C63—C62—C69—S21.0 (4)
C1B—C2B—C3B—C4B5 (5)C61—C62—C69—S2178.5 (3)
C7B—C2B—C3B—C4B141 (3)C70—S2—C69—C620.4 (3)
C2B—C3B—C4B—C5B4 (5)C62—C63—C70—S20.9 (5)
C10B—C3B—C4B—C5B139 (4)C64—C63—C70—S2178.3 (3)
C2B—C3B—C4B—C12B142 (3)C69—S2—C70—C630.3 (4)
C10B—C3B—C4B—C12B1 (4)C65—C64—C71—S30.3 (4)
C12B—C4B—C5B—C51B7 (6)C63—C64—C71—S3179.8 (3)
C3B—C4B—C5B—C51B141 (4)C72—S3—C71—C640.5 (4)
C12B—C4B—C5B—C6B137 (4)C64—C65—C72—S30.7 (4)
C3B—C4B—C5B—C6B3 (6)C66—C65—C72—S3177.9 (3)
C2B—C1B—C6B—C5B1 (3)C71—S3—C72—C650.7 (3)
C55B—C1B—C6B—C5B138 (3)C78—C73—C74—C750.1 (7)
C2B—C1B—C6B—C52B137 (2)C73—C74—C75—C760.2 (7)
C55B—C1B—C6B—C52B3 (3)C74—C75—C76—C770.3 (7)
C4B—C5B—C6B—C1B1 (6)C75—C76—C77—C780.1 (7)
C51B—C5B—C6B—C1B146 (3)C76—C77—C78—C730.2 (6)
C4B—C5B—C6B—C52B142 (4)C76—C77—C78—C79178.9 (4)
C51B—C5B—C6B—C52B5 (4)C74—C73—C78—C770.3 (6)
C3B—C2B—C7B—C8B4 (4)C74—C73—C78—C79179.0 (4)
 

Acknowledgements

We thank Dr Bob Cava at Princeton University for the C60 sample and helpful discussions.

Funding information

We thank Loyola University for supporting HEG on the Carter fellowship during the summer of 2017. The support of NSF–MRI grant No. 1228232 for the purchase of the diffractometer and Tulane University for support of the Tulane Crystallography Laboratory are gratefully acknowledged.

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