C60 thio­phene disolvate

Bond, A.D.

doi:10.1107/S1600536803026321

C₆₀ thiophene disolvate

The crystal structure of fullerene thiophene disolvate, C₆₀·2C₄H₄S, at 120 K consists of C₆₀ molecules in an arrangement close to primitive hexagonal, with disordered thiophene molecules occupying all of the trigonal-prismatic interstitial sites. The C₆₀ molecules lie on inversion centres.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026321/cf6301sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026321/cf6301Isup2.hkl Contains datablock I

CCDC reference: 227906

checkCIF report

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.010 Å
Disorder in solvent or counterion
R factor = 0.077
wR factor = 0.227
Data-to-parameter ratio = 7.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.03 Deg.

Alert level B
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5504
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   7.3665
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5504
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.03 Deg.
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.99
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       7.37

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.822     0.993
            Tmin' and Tmax expected:      0.978     0.989
            RR' =      0.837
            Please check that your absorption correction is appropriate.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.118
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.84
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... =          1
PLAT213_ALERT_2_C Atom C1      has ADP max/min Ratio .............       3.20 oblate
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....       C1S'
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C3S
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....       C5S'
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....       C2S'
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        C4S
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT320_ALERT_2_C Check Hybridisation of  C1     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C2     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C3     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C4     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C5     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C6     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C7     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C8     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C9     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C10    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C11    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C12    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C13    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C14    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C15    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C16    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C17    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C18    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C19    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C20    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C21    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C22    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C23    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C24    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C25    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C26    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C27    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C28    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C29    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C30    in Main Residue .          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C1     -   C9       =       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C12      =       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C3     -   C15      =       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C4     -   C18      =       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C5     -   C6       =       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7     -   C8       =       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C13    -   C14      =       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C16    -   C17      =       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C19    -   C20      =       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C21    -   C30_a    =       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C23      =       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C24    -   C25      =       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C26    -   C27      =       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C28    -   C29      =       1.39 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C7     ..  C19      =       3.17 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8

   1 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  60 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  46 ALERT type 2 Indicator that the structure model may be wrong or deficient
  12 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXTL (Sheldrick, 2000); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

fullerene thiophene disolvate top

Crystal data top

C₆₀·2C₄H₄S	F(000) = 896
M_r = 888.86	D_x = 1.716 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6658 reflections
a = 10.0300 (9) Å	θ = 1.0–23.0°
b = 10.3536 (6) Å	µ = 0.22 mm⁻¹
c = 16.7649 (13) Å	T = 120 K
β = 98.817 (4)°	Block, red
V = 1720.4 (2) Å³	0.10 × 0.05 × 0.05 mm
Z = 2

Data collection top

Nonius KappaCCD diffractometer	2372 independent reflections
Radiation source: fine-focus sealed tube	1513 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.118
Thin–slice ω and φ scans	θ_max = 23.0°, θ_min = 3.6°
Absorption correction: multi-scan (Sortav; Blessing, 1995)	h = −10→10
T_min = 0.822, T_max = 0.993	k = −11→11
12159 measured reflections	l = −18→18

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.077	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.227	H-atom parameters constrained
S = 1.24	w = 1/[σ²(F_o²) + (0.064P)² + 5.4P] where P = (F_o² + 2F_c²)/3
2372 reflections	(Δ/σ)_max < 0.001
322 parameters	Δρ_max = 0.28 e Å⁻³
14 restraints	Δρ_min = −0.36 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
S1	0.4675 (4)	0.1315 (4)	0.8521 (3)	0.0378 (12)	0.40
C2S	0.4185 (5)	0.0002 (6)	0.8884 (3)	0.0448 (18)	0.40
H2S	0.3616	−0.0014	0.9287	0.054*	0.40
C3S	0.4648 (11)	−0.1095 (12)	0.8569 (8)	0.080*	0.40
H3S	0.4467	−0.1960	0.8707	0.096*	0.40
C4S	0.5585 (5)	−0.0615 (6)	0.7898 (3)	0.0375 (17)	0.40
H4S	0.6052	−0.1150	0.7572	0.045*	0.40
C5S	0.5557 (5)	0.0696 (6)	0.7903 (3)	0.0361 (17)	0.40
H5S	0.6026	0.1206	0.7565	0.043*	0.40
S3	0.4715 (3)	−0.1296 (3)	0.8521 (2)	0.0436 (9)	0.60
C4S'	0.5585 (5)	−0.0615 (6)	0.7898 (3)	0.0375 (17)	0.60
H4S'	0.6075	−0.1095	0.7556	0.045*	0.60
C5S'	0.5557 (5)	0.0696 (6)	0.7903 (3)	0.0361 (17)	0.60
H5S'	0.6001	0.1261	0.7583	0.043*	0.60
C1S'	0.4600 (12)	0.1113 (11)	0.8576 (8)	0.080*	0.60
H1S'	0.4382	0.1966	0.8721	0.096*	0.60
C2S'	0.4185 (5)	0.0002 (6)	0.8884 (3)	0.0448 (18)	0.60
H2S'	0.3617	−0.0007	0.9288	0.054*	0.60
C1	0.7058 (6)	0.0451 (7)	0.5887 (4)	0.0395 (18)
C2	0.6721 (6)	0.1173 (7)	0.5140 (4)	0.0372 (18)
C3	0.7511 (7)	0.2341 (6)	0.5212 (5)	0.0397 (18)
C4	0.8335 (7)	0.2358 (6)	0.6016 (4)	0.0366 (17)
C5	0.8058 (7)	0.1189 (7)	0.6432 (4)	0.0356 (17)
C6	0.9082 (7)	0.0551 (7)	0.6918 (4)	0.0382 (18)
C7	0.9172 (7)	−0.0830 (6)	0.6912 (4)	0.0345 (17)
C8	0.8240 (7)	−0.1546 (7)	0.6403 (4)	0.0365 (17)
C9	0.7145 (7)	−0.0889 (7)	0.5875 (4)	0.0421 (19)
C10	0.6908 (6)	−0.1573 (7)	0.5121 (5)	0.0403 (18)
C11	0.6592 (6)	−0.0882 (7)	0.4395 (4)	0.0341 (17)
C12	0.6500 (6)	0.0514 (7)	0.4412 (4)	0.0357 (17)
C13	0.7061 (6)	0.1029 (6)	0.3724 (4)	0.0324 (16)
C14	0.7810 (7)	0.2144 (7)	0.3801 (4)	0.0388 (18)
C15	0.8036 (7)	0.2816 (6)	0.4556 (4)	0.0358 (17)
C16	0.9389 (8)	0.3343 (6)	0.4664 (5)	0.043 (2)
C17	1.0164 (8)	0.3343 (6)	0.5417 (5)	0.0420 (19)
C18	0.9634 (7)	0.2857 (6)	0.6101 (4)	0.0355 (17)
C19	1.0716 (7)	0.2204 (6)	0.6626 (4)	0.0381 (18)
C20	1.0461 (7)	0.1082 (7)	0.7024 (4)	0.0362 (17)
C21	1.1378 (7)	−0.0005 (7)	0.7075 (4)	0.0369 (16)
C22	1.0587 (7)	−0.1189 (6)	0.6993 (4)	0.0344 (17)
C23	1.0976 (7)	−0.2246 (6)	0.6571 (4)	0.0346 (17)
C24	0.9992 (8)	−0.2971 (6)	0.6044 (4)	0.0405 (18)
C25	0.8639 (8)	−0.2620 (7)	0.5964 (5)	0.0439 (19)
C26	0.7819 (7)	−0.2649 (7)	0.5161 (4)	0.0394 (18)
C27	0.8399 (7)	−0.2995 (6)	0.4503 (5)	0.0420 (19)
C28	0.8077 (7)	−0.2300 (6)	0.3744 (4)	0.0367 (17)
C29	0.7193 (6)	−0.1255 (6)	0.3695 (4)	0.0326 (17)
C30	0.7474 (6)	−0.0090 (7)	0.3283 (4)	0.0353 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
S1	0.031 (2)	0.036 (3)	0.048 (3)	−0.0086 (19)	0.012 (2)	−0.002 (2)
C2S	0.033 (4)	0.058 (5)	0.046 (4)	0.001 (4)	0.016 (3)	−0.003 (4)
C4S	0.028 (4)	0.046 (4)	0.039 (4)	0.007 (3)	0.006 (3)	−0.008 (3)
C5S	0.028 (4)	0.050 (5)	0.029 (4)	−0.011 (3)	0.000 (3)	0.003 (3)
S3	0.0398 (19)	0.0389 (17)	0.055 (2)	0.0116 (14)	0.0160 (15)	0.0078 (14)
C4S'	0.028 (4)	0.046 (4)	0.039 (4)	0.007 (3)	0.006 (3)	−0.008 (3)
C5S'	0.028 (4)	0.050 (5)	0.029 (4)	−0.011 (3)	0.000 (3)	0.003 (3)
C2S'	0.033 (4)	0.058 (5)	0.046 (4)	0.001 (4)	0.016 (3)	−0.003 (4)
C1	0.017 (4)	0.065 (5)	0.041 (4)	0.000 (3)	0.020 (3)	−0.003 (4)
C2	0.014 (3)	0.056 (5)	0.041 (5)	0.014 (3)	0.005 (3)	−0.001 (4)
C3	0.032 (4)	0.034 (4)	0.053 (5)	0.017 (3)	0.009 (4)	−0.006 (3)
C4	0.038 (4)	0.041 (4)	0.032 (4)	0.012 (3)	0.008 (3)	−0.012 (3)
C5	0.030 (4)	0.054 (4)	0.026 (4)	0.009 (3)	0.013 (3)	−0.008 (3)
C6	0.042 (4)	0.052 (4)	0.025 (4)	0.002 (3)	0.019 (3)	−0.003 (3)
C7	0.043 (4)	0.044 (4)	0.017 (4)	−0.004 (3)	0.010 (3)	0.006 (3)
C8	0.026 (4)	0.054 (4)	0.033 (4)	−0.005 (3)	0.012 (3)	0.013 (4)
C9	0.027 (4)	0.064 (5)	0.040 (5)	−0.010 (4)	0.021 (3)	0.004 (4)
C10	0.017 (4)	0.057 (5)	0.047 (5)	−0.018 (3)	0.006 (3)	0.000 (4)
C11	0.013 (3)	0.054 (5)	0.033 (4)	−0.006 (3)	−0.002 (3)	0.001 (3)
C12	0.011 (3)	0.056 (5)	0.037 (4)	0.006 (3)	−0.004 (3)	0.001 (3)
C13	0.022 (4)	0.044 (4)	0.027 (4)	0.011 (3)	−0.005 (3)	0.001 (3)
C14	0.037 (4)	0.041 (4)	0.038 (5)	0.016 (3)	0.007 (3)	0.011 (3)
C15	0.033 (4)	0.033 (4)	0.040 (5)	0.013 (3)	0.001 (3)	0.004 (3)
C16	0.055 (5)	0.022 (4)	0.052 (5)	0.009 (3)	0.009 (4)	0.005 (3)
C17	0.062 (5)	0.023 (4)	0.039 (5)	0.000 (3)	0.003 (4)	0.001 (3)
C18	0.042 (5)	0.028 (4)	0.037 (4)	0.011 (3)	0.007 (3)	−0.011 (3)
C19	0.043 (5)	0.035 (4)	0.036 (4)	0.000 (3)	0.005 (4)	−0.013 (3)
C20	0.047 (4)	0.047 (4)	0.013 (3)	0.003 (4)	0.002 (3)	−0.015 (3)
C21	0.041 (4)	0.045 (4)	0.022 (3)	0.000 (4)	−0.002 (3)	0.001 (3)
C22	0.035 (4)	0.040 (4)	0.027 (4)	−0.005 (3)	0.002 (3)	0.009 (3)
C23	0.036 (4)	0.036 (4)	0.032 (4)	0.000 (3)	0.004 (3)	0.016 (3)
C24	0.055 (5)	0.028 (4)	0.037 (4)	−0.002 (3)	0.001 (4)	0.015 (3)
C25	0.047 (5)	0.040 (4)	0.045 (5)	−0.016 (4)	0.010 (4)	0.017 (4)
C26	0.030 (4)	0.049 (4)	0.037 (5)	−0.019 (3)	−0.001 (4)	0.002 (3)
C27	0.039 (5)	0.023 (4)	0.061 (5)	−0.013 (3)	−0.003 (4)	−0.003 (3)
C28	0.035 (4)	0.036 (4)	0.035 (4)	−0.013 (3)	−0.005 (3)	−0.013 (3)
C29	0.020 (4)	0.042 (4)	0.033 (4)	−0.010 (3)	−0.005 (3)	−0.002 (3)
C30	0.023 (3)	0.056 (4)	0.023 (3)	−0.005 (3)	−0.010 (3)	0.004 (3)

Geometric parameters (Å, º) top

S1—C5S	1.596 (7)	C11—C29	1.451 (10)
S1—C2S	1.597 (8)	C12—C13	1.459 (10)
C2S—C3S	1.363 (13)	C13—C14	1.373 (10)
C2S—H2S	0.950	C13—C30	1.467 (9)
C3S—C4S	1.649 (17)	C14—C15	1.433 (10)
C3S—H3S	0.950	C14—C23ⁱ	1.454 (10)
C4S—C5S	1.358 (9)	C15—C16	1.448 (10)
C4S—H4S	0.950	C16—C17	1.378 (10)
C5S—H5S	0.950	C16—C24ⁱ	1.472 (10)
C1S'—H1S'	0.950	C17—C18	1.427 (10)
C1—C9	1.390 (10)	C17—C27ⁱ	1.472 (10)
C1—C2	1.453 (10)	C18—C19	1.455 (10)
C1—C5	1.464 (10)	C19—C20	1.382 (10)
C2—C12	1.387 (9)	C19—C28ⁱ	1.447 (10)
C2—C3	1.440 (10)	C20—C21	1.448 (9)
C3—C15	1.380 (10)	C21—C30ⁱ	1.382 (9)
C3—C4	1.469 (10)	C21—C22	1.455 (9)
C4—C18	1.388 (10)	C22—C23	1.391 (9)
C4—C5	1.445 (10)	C23—C24	1.433 (10)
C5—C6	1.378 (10)	C23—C14ⁱ	1.454 (10)
C6—C7	1.432 (10)	C24—C25	1.391 (10)
C6—C20	1.473 (10)	C24—C16ⁱ	1.472 (10)
C7—C8	1.381 (9)	C25—C26	1.467 (10)
C7—C22	1.453 (10)	C26—C27	1.370 (10)
C8—C25	1.425 (10)	C27—C28	1.454 (10)
C8—C9	1.468 (10)	C27—C17ⁱ	1.472 (10)
C9—C10	1.436 (10)	C28—C29	1.393 (9)
C10—C11	1.406 (10)	C28—C19ⁱ	1.447 (10)
C10—C26	1.436 (10)	C29—C30	1.439 (9)
C11—C12	1.448 (10)	C30—C21ⁱ	1.382 (9)

C5S—S1—C2S	98.0 (4)	C13—C14—C15	120.1 (6)
C3S—C2S—S1	114.7 (6)	C13—C14—C23ⁱ	120.2 (6)
C3S—C2S—H2S	122.6	C15—C14—C23ⁱ	108.3 (6)
S1—C2S—H2S	122.6	C3—C15—C14	120.2 (6)
C2S—C3S—C4S	106.1 (8)	C3—C15—C16	120.0 (6)
C2S—C3S—H3S	127.0	C14—C15—C16	108.2 (6)
C4S—C3S—H3S	127.0	C17—C16—C15	120.1 (7)
C5S—C4S—C3S	106.4 (6)	C17—C16—C24ⁱ	119.4 (7)
C5S—C4S—H4S	126.8	C15—C16—C24ⁱ	107.7 (6)
C3S—C4S—H4S	126.8	C16—C17—C18	120.6 (7)
C4S—C5S—S1	114.8 (5)	C16—C17—C27ⁱ	119.3 (7)
C4S—C5S—H5S	122.6	C18—C17—C27ⁱ	108.7 (6)
S1—C5S—H5S	122.6	C4—C18—C17	120.5 (7)
C9—C1—C2	120.5 (7)	C4—C18—C19	119.3 (6)
C9—C1—C5	119.4 (7)	C17—C18—C19	108.3 (6)
C2—C1—C5	108.4 (6)	C20—C19—C28ⁱ	119.6 (6)
C12—C2—C3	119.9 (7)	C20—C19—C18	120.4 (6)
C12—C2—C1	119.3 (6)	C28ⁱ—C19—C18	107.7 (6)
C3—C2—C1	107.9 (6)	C19—C20—C21	121.3 (6)
C15—C3—C2	120.3 (7)	C19—C20—C6	119.7 (6)
C15—C3—C4	119.8 (6)	C21—C20—C6	107.0 (6)
C2—C3—C4	108.2 (6)	C30ⁱ—C21—C20	118.9 (6)
C18—C4—C5	120.6 (6)	C30ⁱ—C21—C22	119.8 (6)
C18—C4—C3	119.1 (6)	C20—C21—C22	108.5 (6)
C5—C4—C3	108.1 (6)	C23—C22—C7	120.0 (6)
C6—C5—C4	120.4 (6)	C23—C22—C21	121.3 (6)
C6—C5—C1	119.8 (6)	C7—C22—C21	107.7 (6)
C4—C5—C1	107.4 (6)	C22—C23—C24	120.4 (6)
C5—C6—C7	121.1 (7)	C22—C23—C14ⁱ	118.7 (6)
C5—C6—C20	119.5 (6)	C24—C23—C14ⁱ	108.5 (6)
C7—C6—C20	108.4 (6)	C25—C24—C23	119.5 (7)
C8—C7—C6	120.2 (7)	C25—C24—C16ⁱ	121.1 (7)
C8—C7—C22	118.7 (6)	C23—C24—C16ⁱ	107.4 (6)
C6—C7—C22	108.4 (6)	C24—C25—C8	120.1 (7)
C7—C8—C25	121.4 (6)	C24—C25—C26	118.9 (7)
C7—C8—C9	119.8 (6)	C8—C25—C26	109.1 (6)
C25—C8—C9	107.1 (6)	C27—C26—C10	120.8 (7)
C1—C9—C10	120.2 (7)	C27—C26—C25	119.8 (7)
C1—C9—C8	119.8 (7)	C10—C26—C25	106.8 (6)
C10—C9—C8	108.0 (6)	C26—C27—C28	120.6 (7)
C11—C10—C9	119.7 (7)	C26—C27—C17ⁱ	121.4 (7)
C11—C10—C26	119.4 (7)	C28—C27—C17ⁱ	106.5 (7)
C9—C10—C26	108.9 (6)	C29—C28—C19ⁱ	119.2 (6)
C10—C11—C12	119.8 (7)	C29—C28—C27	119.4 (7)
C10—C11—C29	119.9 (6)	C19ⁱ—C28—C27	108.7 (6)
C12—C11—C29	108.4 (6)	C28—C29—C30	120.7 (6)
C2—C12—C11	120.4 (7)	C28—C29—C11	119.8 (6)
C2—C12—C13	119.1 (6)	C30—C29—C11	107.5 (6)
C11—C12—C13	108.4 (6)	C21ⁱ—C30—C29	120.4 (6)
C14—C13—C12	120.3 (6)	C21ⁱ—C30—C13	118.8 (6)
C14—C13—C30	121.2 (6)	C29—C30—C13	109.2 (5)
C12—C13—C30	106.4 (6)

C5S—S1—C2S—C3S	−0.01 (17)	C15—C16—C17—C27ⁱ	137.9 (7)
S1—C2S—C3S—C4S	−0.03 (19)	C24ⁱ—C16—C17—C27ⁱ	1.1 (9)
C2S—C3S—C4S—C5S	0.1 (4)	C5—C4—C18—C17	137.6 (7)
C3S—C4S—C5S—S1	−0.1 (4)	C3—C4—C18—C17	−0.3 (9)
C2S—S1—C5S—C4S	0.0 (4)	C5—C4—C18—C19	−1.0 (9)
C9—C1—C2—C12	−0.7 (10)	C3—C4—C18—C19	−138.9 (6)
C5—C1—C2—C12	142.2 (6)	C16—C17—C18—C4	1.0 (10)
C9—C1—C2—C3	−142.2 (6)	C27ⁱ—C17—C18—C4	−142.2 (6)
C5—C1—C2—C3	0.7 (7)	C16—C17—C18—C19	143.6 (6)
C12—C2—C3—C15	0.8 (9)	C27ⁱ—C17—C18—C19	0.4 (7)
C1—C2—C3—C15	142.0 (6)	C4—C18—C19—C20	1.3 (9)
C12—C2—C3—C4	−142.0 (6)	C17—C18—C19—C20	−141.8 (6)
C1—C2—C3—C4	−0.8 (7)	C4—C18—C19—C28ⁱ	143.3 (6)
C15—C3—C4—C18	0.2 (9)	C17—C18—C19—C28ⁱ	0.2 (7)
C2—C3—C4—C18	143.3 (6)	C28ⁱ—C19—C20—C21	−0.2 (9)
C15—C3—C4—C5	−142.4 (6)	C18—C19—C20—C21	137.4 (6)
C2—C3—C4—C5	0.7 (7)	C28ⁱ—C19—C20—C6	−138.0 (7)
C18—C4—C5—C6	−0.2 (9)	C18—C19—C20—C6	−0.4 (9)
C3—C4—C5—C6	141.7 (6)	C5—C6—C20—C19	−0.9 (9)
C18—C4—C5—C1	−142.1 (6)	C7—C6—C20—C19	143.5 (6)
C3—C4—C5—C1	−0.2 (7)	C5—C6—C20—C21	−144.0 (6)
C9—C1—C5—C6	0.9 (9)	C7—C6—C20—C21	0.4 (7)
C2—C1—C5—C6	−142.5 (6)	C19—C20—C21—C30ⁱ	−0.1 (9)
C9—C1—C5—C4	143.1 (6)	C6—C20—C21—C30ⁱ	142.3 (6)
C2—C1—C5—C4	−0.3 (7)	C19—C20—C21—C22	−141.7 (6)
C4—C5—C6—C7	−138.6 (7)	C6—C20—C21—C22	0.7 (7)
C1—C5—C6—C7	−1.3 (10)	C8—C7—C22—C23	−0.8 (9)
C4—C5—C6—C20	1.2 (9)	C6—C7—C22—C23	−142.6 (6)
C1—C5—C6—C20	138.5 (6)	C8—C7—C22—C21	143.5 (6)
C5—C6—C7—C8	1.3 (10)	C6—C7—C22—C21	1.7 (8)
C20—C6—C7—C8	−142.4 (6)	C30ⁱ—C21—C22—C23	1.2 (9)
C5—C6—C7—C22	142.4 (6)	C20—C21—C22—C23	142.3 (6)
C20—C6—C7—C22	−1.3 (8)	C30ⁱ—C21—C22—C7	−142.7 (6)
C6—C7—C8—C25	137.5 (7)	C20—C21—C22—C7	−1.5 (7)
C22—C7—C8—C25	0.2 (9)	C7—C22—C23—C24	1.1 (9)
C6—C7—C8—C9	−0.8 (10)	C21—C22—C23—C24	−138.4 (6)
C22—C7—C8—C9	−138.0 (6)	C7—C22—C23—C14ⁱ	138.8 (6)
C2—C1—C9—C10	0.3 (10)	C21—C22—C23—C14ⁱ	−0.8 (9)
C5—C1—C9—C10	−138.6 (6)	C22—C23—C24—C25	−0.8 (10)
C2—C1—C9—C8	138.5 (6)	C14ⁱ—C23—C24—C25	−142.2 (6)
C5—C1—C9—C8	−0.4 (10)	C22—C23—C24—C16ⁱ	142.2 (6)
C7—C8—C9—C1	0.4 (10)	C14ⁱ—C23—C24—C16ⁱ	0.8 (7)
C25—C8—C9—C1	−143.1 (6)	C23—C24—C25—C8	0.1 (10)
C7—C8—C9—C10	143.1 (6)	C16ⁱ—C24—C25—C8	−137.7 (7)
C25—C8—C9—C10	−0.4 (7)	C23—C24—C25—C26	139.0 (7)
C1—C9—C10—C11	0.2 (10)	C16ⁱ—C24—C25—C26	1.2 (10)
C8—C9—C10—C11	−142.3 (6)	C7—C8—C25—C24	0.1 (10)
C1—C9—C10—C26	142.8 (6)	C9—C8—C25—C24	142.9 (6)
C8—C9—C10—C26	0.2 (7)	C7—C8—C25—C26	−142.4 (6)
C9—C10—C11—C12	−0.4 (9)	C9—C8—C25—C26	0.5 (7)
C26—C10—C11—C12	−139.0 (6)	C11—C10—C26—C27	1.0 (9)
C9—C10—C11—C29	138.3 (6)	C9—C10—C26—C27	−141.6 (6)
C26—C10—C11—C29	−0.4 (9)	C11—C10—C26—C25	142.7 (6)
C3—C2—C12—C11	137.4 (7)	C9—C10—C26—C25	0.0 (7)
C1—C2—C12—C11	0.6 (9)	C24—C25—C26—C27	−1.2 (10)
C3—C2—C12—C13	−0.9 (9)	C8—C25—C26—C27	141.8 (7)
C1—C2—C12—C13	−137.7 (6)	C24—C25—C26—C10	−143.3 (6)
C10—C11—C12—C2	0.0 (9)	C8—C25—C26—C10	−0.3 (7)
C29—C11—C12—C2	−142.9 (6)	C10—C26—C27—C28	−1.5 (10)
C10—C11—C12—C13	142.2 (6)	C25—C26—C27—C28	−138.4 (7)
C29—C11—C12—C13	−0.7 (7)	C10—C26—C27—C17ⁱ	136.9 (7)
C2—C12—C13—C14	0.8 (9)	C25—C26—C27—C17ⁱ	0.0 (10)
C11—C12—C13—C14	−142.0 (6)	C26—C27—C28—C29	1.4 (9)
C2—C12—C13—C30	143.7 (6)	C17ⁱ—C27—C28—C29	−142.4 (6)
C11—C12—C13—C30	0.9 (7)	C26—C27—C28—C19ⁱ	142.9 (6)
C12—C13—C14—C15	−0.6 (9)	C17ⁱ—C27—C28—C19ⁱ	−0.9 (7)
C30—C13—C14—C15	−138.0 (6)	C19ⁱ—C28—C29—C30	−0.2 (9)
C12—C13—C14—C23ⁱ	138.7 (6)	C27—C28—C29—C30	137.3 (6)
C30—C13—C14—C23ⁱ	1.3 (9)	C19ⁱ—C28—C29—C11	−138.3 (6)
C2—C3—C15—C14	−0.6 (9)	C27—C28—C29—C11	−0.8 (9)
C4—C3—C15—C14	138.0 (6)	C10—C11—C29—C28	0.3 (9)
C2—C3—C15—C16	−139.3 (7)	C12—C11—C29—C28	143.1 (6)
C4—C3—C15—C16	−0.7 (9)	C10—C11—C29—C30	−142.6 (6)
C13—C14—C15—C3	0.5 (9)	C12—C11—C29—C30	0.2 (7)
C23ⁱ—C14—C15—C3	−143.0 (6)	C28—C29—C30—C21ⁱ	0.5 (9)
C13—C14—C15—C16	143.5 (6)	C11—C29—C30—C21ⁱ	143.1 (6)
C23ⁱ—C14—C15—C16	−0.1 (7)	C28—C29—C30—C13	−142.2 (6)
C3—C15—C16—C17	1.4 (10)	C11—C29—C30—C13	0.4 (6)
C14—C15—C16—C17	−141.7 (6)	C14—C13—C30—C21ⁱ	−1.6 (9)
C3—C15—C16—C24ⁱ	142.7 (6)	C12—C13—C30—C21ⁱ	−144.2 (6)
C14—C15—C16—C24ⁱ	−0.4 (7)	C14—C13—C30—C29	141.8 (6)
C15—C16—C17—C18	−1.6 (10)	C12—C13—C30—C29	−0.8 (6)
C24ⁱ—C16—C17—C18	−138.4 (7)

Symmetry code: (i) −x+2, −y, −z+1.

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C60 thio­phene disolvate

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C₆₀ thiophene disolvate