1,4,10,19,25,32,41,49,54,60,66,69-Dodeca­kis(trifluoro­meth­yl)-1,4,10,19,25,32,41,49,54,60,66,69-dodeca­hydro­(C70-D5h(6))[5,6]fullerene benzene 2.5-solvate

Kareev, I.E.; Lebedkin, S.F.; Miller, S.M.; Anderson, O.P.; Strauss, S.H.; Boltalina, O.V.

doi:10.1107/S1600536806000651

1,4,10,19,25,32,41,49,54,60,66,69-Dodecakis(trifluoromethyl)-1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C₇₀-D_5h(6))[5,6]fullerene benzene 2.5-solvate

I. E. Kareev, S. F. Lebedkin, S. M. Miller, O. P. Anderson, S. H. Strauss and O. V. Boltalina

The title compound, which crystallized with 2.5 molecules of benzene in the asymmetric unit C₈₂F₃₆·2.5C₆H₆, is one of two isomers of C₇₀(CF₃)₁₂ that represent the first structurally characterized fullerene derivatives with exactly 12 substituents. This isomer consists of an idealized D_5h-C₇₀ core with the 12 CF₃ groups arranged on a para⁷–meta–para ribbon of edge-sharing C₆(CF₃)₂ hexagons plus an isolated C₆(CF₃)₂ hexagon. There are no cage Csp³—Csp³ bonds. As in the recently published structures of C_s-C₇₀(CF₃)₈ and C₁-C₇₀(CF₃)₁₀, there are intramolecular F

F contacts between pairs of neighboring CF₃ groups ranging from 2.486 (3) to 2.864 (3) Å.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806000651/fl6206sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806000651/fl6206Isup2.hkl Contains datablock I

CCDC reference: 298441

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.047
wR factor = 0.130
Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ......................          ?
PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles ..........          ?

Alert level B
PLAT213_ALERT_2_B Atom C33     has ADP max/min Ratio .............       4.20 oblate
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       4.80

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT213_ALERT_2_C Atom C44     has ADP max/min Ratio .............       3.20 oblate
PLAT213_ALERT_2_C Atom C45     has ADP max/min Ratio .............       3.60 oblate
PLAT320_ALERT_2_C Check Hybridisation of  C7     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  C18    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  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  C33    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C34    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C35    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C36    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C37    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C38    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C39    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C42    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C43    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C44    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C45    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C46    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C47    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C48    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C55    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C56    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C57    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C62    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C63    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C68    in Main Residue .          ?
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C7     -   C22    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C14    -   C15    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C16    -   C35    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C17    -   C18    ...       1.35 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C23    -   C24    ...       1.37 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    -   C48    ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C33    -   C34    ...       1.36 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C38    -   C57    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C39    -   C40    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C42    -   C43    ...       1.36 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C44    -   C45    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C46    -   C47    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C55    -   C56    ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C62    -   C63    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C67    -   C68    ...       1.34 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  F793   ..  C23     ..       2.95 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C44    ..  C83     ..       3.19 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  C45    ..  C85     ..       3.18 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      36.00 A   3  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C82 F36
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              C6 H6
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4
              C6 H6

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

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

1,4,10,19,25,32,41,49,54,60,66,69-dodecakis(trifluoromethyl)- 1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C₇₀—D_{5 h(6)})[5,6]fullerene benzene 2.5-solvate top

Crystal data top

C₈₂F₃₆·2.5C₆H₆	Z = 2
M_r = 1864.09	F(000) = 1842
Triclinic, P1	D_x = 1.883 Mg m⁻³
a = 12.3839 (17) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.7864 (18) Å	Cell parameters from 999 reflections
c = 22.274 (3) Å	θ = 1.7–26.4°
α = 89.374 (2)°	µ = 0.18 mm⁻¹
β = 82.468 (2)°	T = 100 K
γ = 70.221 (2)°	Roughly cubic, orange
V = 3288.1 (8) Å³	0.23 × 0.20 × 0.15 mm

Data collection top

Bruker SMART 1K CCD diffractometer	13271 independent reflections
Radiation source: fine-focus sealed tube	9305 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.032
φ and ω scans	θ_max = 26.4°, θ_min = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −15→15
T_min = 0.960, T_max = 0.973	k = −15→15
27678 measured reflections	l = −27→27

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)] = 0.047	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.130	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0675P)² + 1.8907P] where P = (F_o² + 2F_c²)/3
13271 reflections	(Δ/σ)_max < 0.001
1198 parameters	Δρ_max = 0.46 e Å⁻³
0 restraints	Δρ_min = −0.33 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.

The structure was solved using direct methods and refined (on F², using all data) by a full-matrix weighted least-squares process. All non-hydrogen atoms were refined by using anisotropic displacement parameters.

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

	x	y	z	U_iso*/U_eq
F711	−0.71338 (13)	1.24829 (13)	0.34503 (7)	0.0277 (4)
F712	−0.64414 (13)	1.24826 (15)	0.42860 (7)	0.0324 (4)
F713	−0.69111 (13)	1.39661 (13)	0.37751 (8)	0.0307 (4)
F721	−0.30895 (14)	1.13621 (15)	0.50825 (7)	0.0306 (4)
F722	−0.47641 (14)	1.14404 (15)	0.48932 (7)	0.0334 (4)
F723	−0.34029 (17)	0.98702 (14)	0.48716 (8)	0.0397 (5)
F731	−0.33029 (14)	0.82418 (14)	0.41714 (7)	0.0313 (4)
F732	−0.49337 (13)	0.90629 (14)	0.38571 (8)	0.0304 (4)
F733	−0.36627 (18)	0.77019 (15)	0.33434 (8)	0.0434 (5)
F741	−0.17787 (16)	0.63862 (13)	0.26604 (8)	0.0348 (4)
F742	−0.15393 (15)	0.63343 (13)	0.16979 (7)	0.0295 (4)
F743	−0.32467 (14)	0.70465 (13)	0.21717 (8)	0.0328 (4)
F751	−0.23405 (14)	0.85998 (13)	0.00523 (7)	0.0272 (4)
F752	−0.26578 (15)	0.76438 (13)	0.08121 (8)	0.0317 (4)
F753	−0.40207 (13)	0.90604 (15)	0.05807 (8)	0.0338 (4)
F761	−0.61168 (13)	1.19238 (14)	0.10005 (7)	0.0288 (4)
F762	−0.51819 (16)	1.28038 (15)	0.04481 (8)	0.0388 (5)
F763	−0.47187 (14)	1.10512 (15)	0.03177 (8)	0.0342 (4)
F771	−0.36155 (14)	1.54427 (13)	0.08396 (8)	0.0304 (4)
F772	−0.47223 (14)	1.45904 (14)	0.06034 (8)	0.0339 (4)
F773	−0.30041 (16)	1.41459 (14)	0.01420 (8)	0.0401 (5)
F781	−0.11745 (15)	1.45381 (14)	0.04484 (9)	0.0435 (5)
F782	0.06096 (16)	1.38204 (16)	0.05514 (8)	0.0391 (5)
F783	−0.00991 (16)	1.30751 (14)	−0.00718 (7)	0.0321 (4)
F791	0.08961 (15)	1.43554 (15)	0.24240 (9)	0.0412 (5)
F792	0.15413 (15)	1.37459 (14)	0.15189 (7)	0.0325 (4)
F793	0.23451 (14)	1.28463 (14)	0.22467 (8)	0.0350 (4)
F801	−0.14588 (15)	1.52117 (12)	0.36843 (7)	0.0290 (4)
F802	−0.08269 (15)	1.38300 (13)	0.42501 (7)	0.0287 (4)
F803	0.03217 (14)	1.41470 (15)	0.35311 (8)	0.0359 (4)
F811	0.38859 (12)	0.91529 (13)	0.16434 (7)	0.0250 (4)
F812	0.33607 (13)	1.00361 (13)	0.08445 (7)	0.0252 (4)
F813	0.34505 (13)	0.83276 (12)	0.09171 (7)	0.0244 (4)
F821	0.24104 (13)	1.05194 (13)	0.35693 (7)	0.0262 (4)
F822	0.25337 (13)	0.88007 (12)	0.35909 (7)	0.0238 (4)
F823	0.34508 (12)	0.93743 (13)	0.28452 (7)	0.0250 (4)
C1	−0.3307 (2)	0.9417 (2)	0.33289 (12)	0.0171 (5)
C2	−0.1988 (2)	0.8991 (2)	0.32432 (11)	0.0152 (5)
C3	−0.1415 (2)	0.8320 (2)	0.27430 (11)	0.0152 (5)
C4	−0.1986 (2)	0.8122 (2)	0.21896 (11)	0.0159 (5)
C5	−0.3104 (2)	0.9113 (2)	0.21606 (11)	0.0154 (5)
C6	−0.3732 (2)	0.9608 (2)	0.27069 (11)	0.0160 (5)
C7	−0.4605 (2)	1.0657 (2)	0.27320 (11)	0.0161 (5)
C8	−0.4655 (2)	1.1238 (2)	0.33011 (11)	0.0168 (5)
C9	−0.3846 (2)	1.0601 (2)	0.36236 (11)	0.0161 (5)
C10	−0.3280 (2)	1.1074 (2)	0.40617 (11)	0.0165 (5)
C11	−0.1963 (2)	1.0583 (2)	0.38844 (11)	0.0156 (5)
C12	−0.1382 (2)	0.9566 (2)	0.35575 (11)	0.0153 (5)
C13	−0.0195 (2)	0.9374 (2)	0.33444 (11)	0.0145 (5)
C14	0.0411 (2)	0.8609 (2)	0.28469 (11)	0.0151 (5)
C15	−0.0209 (2)	0.81183 (19)	0.25467 (12)	0.0158 (5)
C16	0.0020 (2)	0.79940 (19)	0.19036 (12)	0.0151 (5)
C17	−0.1053 (2)	0.81443 (19)	0.16766 (11)	0.0150 (5)
C18	−0.1281 (2)	0.8700 (2)	0.11614 (11)	0.0151 (5)
C19	−0.2500 (2)	0.9381 (2)	0.10357 (11)	0.0161 (5)
C20	−0.3340 (2)	0.9710 (2)	0.16187 (11)	0.0155 (5)
C21	−0.4214 (2)	1.0750 (2)	0.16480 (11)	0.0152 (5)
C22	−0.4854 (2)	1.1218 (2)	0.22067 (12)	0.0161 (5)
C23	−0.5157 (2)	1.2428 (2)	0.22168 (12)	0.0159 (5)
C24	−0.5242 (2)	1.3008 (2)	0.27442 (12)	0.0175 (5)
C25	−0.5220 (2)	1.2496 (2)	0.33724 (12)	0.0177 (5)
C26	−0.4389 (2)	1.2957 (2)	0.36438 (11)	0.0168 (5)
C27	−0.3507 (2)	1.2311 (2)	0.39378 (11)	0.0159 (5)
C28	−0.2437 (2)	1.2510 (2)	0.38813 (11)	0.0154 (5)
C29	−0.1490 (2)	1.1437 (2)	0.38463 (11)	0.0157 (5)
C30	−0.0382 (2)	1.1309 (2)	0.35261 (11)	0.0162 (5)
C31	0.0296 (2)	1.0224 (2)	0.33463 (11)	0.0149 (5)
C32	0.1400 (2)	0.9923 (2)	0.28899 (11)	0.0148 (5)
C33	0.1312 (2)	0.89520 (19)	0.25292 (12)	0.0146 (5)
C34	0.1532 (2)	0.88383 (19)	0.19151 (12)	0.0147 (5)
C35	0.0858 (2)	0.8366 (2)	0.15911 (11)	0.0155 (5)
C36	0.0607 (2)	0.8966 (2)	0.10514 (11)	0.0159 (5)
C37	−0.0460 (2)	0.9140 (2)	0.08500 (11)	0.0156 (5)
C38	−0.1080 (2)	1.0199 (2)	0.06317 (11)	0.0151 (5)
C39	−0.2292 (2)	1.0444 (2)	0.07731 (11)	0.0150 (5)
C40	−0.3003 (2)	1.1531 (2)	0.09059 (11)	0.0161 (5)
C41	−0.4233 (2)	1.1709 (2)	0.12083 (12)	0.0167 (5)
C42	−0.4667 (2)	1.2710 (2)	0.16524 (11)	0.0167 (5)
C43	−0.4214 (2)	1.3545 (2)	0.16333 (11)	0.0163 (5)
C44	−0.4227 (2)	1.4104 (2)	0.21804 (12)	0.0161 (5)
C45	−0.4738 (2)	1.3851 (2)	0.27287 (12)	0.0171 (5)
C46	−0.4209 (2)	1.3822 (2)	0.32770 (12)	0.0170 (5)
C47	−0.3185 (2)	1.4039 (2)	0.32438 (12)	0.0169 (5)
C48	−0.2287 (2)	1.3383 (2)	0.35656 (11)	0.0158 (5)
C49	−0.1112 (2)	1.3406 (2)	0.32695 (12)	0.0166 (5)
C50	−0.0195 (2)	1.2247 (2)	0.31869 (11)	0.0147 (5)
C51	0.0588 (2)	1.2020 (2)	0.26773 (11)	0.0150 (5)
C52	0.1304 (2)	1.0886 (2)	0.24779 (11)	0.0146 (5)
C53	0.1529 (2)	1.0780 (2)	0.18699 (12)	0.0145 (5)
C54	0.1896 (2)	0.9687 (2)	0.15115 (11)	0.0149 (5)
C55	0.1105 (2)	0.9827 (2)	0.10154 (11)	0.0147 (5)
C56	0.0501 (2)	1.0853 (2)	0.08215 (11)	0.0148 (5)
C57	−0.0607 (2)	1.1045 (2)	0.06274 (11)	0.0154 (5)
C58	−0.1337 (2)	1.2162 (2)	0.07596 (11)	0.0148 (5)
C59	−0.2522 (2)	1.2415 (2)	0.08942 (11)	0.0157 (5)
C60	−0.3206 (2)	1.3575 (2)	0.11682 (12)	0.0177 (5)
C61	−0.2465 (2)	1.3923 (2)	0.15887 (11)	0.0151 (5)
C62	−0.3150 (2)	1.43197 (19)	0.21518 (12)	0.0154 (5)
C63	−0.2638 (2)	1.42936 (19)	0.26722 (12)	0.0159 (5)
C64	−0.1416 (2)	1.3855 (2)	0.26395 (11)	0.0149 (5)
C65	−0.0738 (2)	1.34743 (19)	0.20907 (12)	0.0157 (5)
C66	0.0520 (2)	1.2744 (2)	0.21143 (11)	0.0158 (5)
C67	0.0948 (2)	1.1848 (2)	0.16115 (12)	0.0154 (5)
C68	0.0474 (2)	1.1891 (2)	0.11019 (11)	0.0154 (5)
C69	−0.0617 (2)	1.2839 (2)	0.09702 (11)	0.0155 (5)
C70	−0.1273 (2)	1.35110 (19)	0.15525 (11)	0.0150 (5)
C71	−0.6441 (2)	1.2854 (2)	0.37283 (12)	0.0211 (6)
C72	−0.3638 (2)	1.0930 (2)	0.47334 (12)	0.0199 (6)
C73	−0.3803 (2)	0.8599 (2)	0.36838 (12)	0.0201 (6)
C74	−0.2148 (2)	0.6963 (2)	0.21816 (12)	0.0203 (6)
C75	−0.2891 (2)	0.8675 (2)	0.06118 (12)	0.0186 (6)
C76	−0.5076 (2)	1.1865 (2)	0.07378 (12)	0.0198 (6)
C77	−0.3634 (2)	1.4448 (2)	0.06803 (13)	0.0224 (6)
C78	−0.0317 (2)	1.3577 (2)	0.04698 (12)	0.0191 (6)
C79	0.1325 (2)	1.3435 (2)	0.20763 (12)	0.0183 (5)
C80	−0.0749 (2)	1.4151 (2)	0.36824 (12)	0.0186 (6)
C81	0.3169 (2)	0.9293 (2)	0.12286 (12)	0.0188 (6)
C82	0.2463 (2)	0.9649 (2)	0.32240 (12)	0.0176 (5)
C83	−0.5740 (3)	1.6647 (2)	0.20533 (17)	0.0365 (8)
H83A	−0.5193	1.6925	0.1830	0.044*
C84	−0.5852 (3)	1.6662 (2)	0.26738 (18)	0.0398 (9)
H84A	−0.5385	1.6951	0.2881	0.048*
C85	−0.6646 (3)	1.6255 (3)	0.29989 (17)	0.0401 (8)
H85A	−0.6722	1.6261	0.3429	0.048*
C86	−0.7329 (3)	1.5837 (2)	0.26950 (16)	0.0350 (8)
H86A	−0.7878	1.5561	0.2917	0.042*
C87	−0.7213 (3)	1.5823 (2)	0.20779 (16)	0.0325 (7)
H87A	−0.7679	1.5533	0.1871	0.039*
C88	−0.6421 (3)	1.6230 (2)	0.17525 (16)	0.0322 (7)
H88A	−0.6344	1.6222	0.1322	0.039*
C89	0.0484 (5)	0.6739 (3)	0.42760 (19)	0.0711 (15)
H89A	0.0850	0.6106	0.4011	0.085*
C90	0.1045 (3)	0.7455 (3)	0.43702 (18)	0.0547 (11)
H90A	0.1804	0.7324	0.4165	0.066*
C91	0.0533 (3)	0.8361 (3)	0.47568 (16)	0.0373 (8)
H91A	0.0934	0.8857	0.4822	0.045*
C92	−0.0559 (3)	0.8549 (3)	0.50489 (14)	0.0331 (7)
H92A	−0.0918	0.9177	0.5318	0.040*
C93	−0.1139 (3)	0.7840 (3)	0.49572 (17)	0.0431 (9)
H93A	−0.1898	0.7974	0.5163	0.052*
C94	−0.0628 (4)	0.6938 (3)	0.4570 (2)	0.0605 (12)
H94A	−0.1033	0.6448	0.4501	0.073*
C95	−0.5403 (4)	1.5893 (4)	0.4644 (2)	0.0644 (12)
H95A	−0.5685	1.6515	0.4399	0.077*
C96	−0.6142 (4)	1.5369 (4)	0.4912 (2)	0.0640 (13)
H96A	−0.6931	1.5624	0.4847	0.077*
C97	−0.5744 (4)	1.4489 (4)	0.52680 (19)	0.0634 (12)
H97A	−0.6258	1.4138	0.5457	0.076*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
F711	0.0129 (8)	0.0332 (9)	0.0362 (10)	−0.0073 (7)	−0.0015 (7)	−0.0033 (7)
F712	0.0175 (8)	0.0481 (11)	0.0242 (9)	−0.0038 (8)	0.0029 (7)	0.0058 (8)
F713	0.0162 (8)	0.0223 (9)	0.0453 (11)	0.0008 (7)	0.0058 (7)	−0.0055 (7)
F721	0.0306 (9)	0.0463 (11)	0.0186 (8)	−0.0171 (8)	−0.0054 (7)	0.0012 (7)
F722	0.0173 (8)	0.0525 (12)	0.0247 (9)	−0.0069 (8)	0.0030 (7)	0.0038 (8)
F723	0.0573 (12)	0.0243 (9)	0.0298 (10)	−0.0082 (9)	0.0054 (9)	0.0090 (7)
F731	0.0252 (9)	0.0385 (10)	0.0343 (10)	−0.0138 (8)	−0.0124 (7)	0.0214 (8)
F732	0.0153 (8)	0.0386 (10)	0.0394 (10)	−0.0118 (7)	−0.0050 (7)	0.0172 (8)
F733	0.0698 (14)	0.0315 (10)	0.0355 (10)	−0.0326 (10)	0.0115 (9)	−0.0043 (8)
F741	0.0561 (12)	0.0222 (9)	0.0341 (10)	−0.0196 (8)	−0.0185 (9)	0.0123 (7)
F742	0.0370 (10)	0.0178 (8)	0.0326 (9)	−0.0109 (7)	0.0032 (8)	−0.0049 (7)
F743	0.0207 (9)	0.0227 (9)	0.0575 (12)	−0.0110 (7)	−0.0045 (8)	0.0007 (8)
F751	0.0317 (9)	0.0319 (9)	0.0198 (8)	−0.0143 (8)	−0.0005 (7)	−0.0047 (7)
F752	0.0453 (11)	0.0223 (9)	0.0361 (10)	−0.0182 (8)	−0.0186 (8)	0.0065 (7)
F753	0.0164 (8)	0.0434 (11)	0.0418 (11)	−0.0077 (8)	−0.0103 (7)	−0.0126 (8)
F761	0.0126 (8)	0.0408 (10)	0.0334 (9)	−0.0080 (7)	−0.0071 (7)	0.0011 (8)
F762	0.0434 (11)	0.0389 (10)	0.0443 (11)	−0.0193 (9)	−0.0293 (9)	0.0219 (9)
F763	0.0269 (9)	0.0434 (11)	0.0275 (9)	−0.0024 (8)	−0.0121 (7)	−0.0095 (8)
F771	0.0309 (9)	0.0157 (8)	0.0431 (10)	−0.0030 (7)	−0.0145 (8)	0.0110 (7)
F772	0.0267 (9)	0.0324 (10)	0.0447 (11)	−0.0069 (8)	−0.0222 (8)	0.0168 (8)
F773	0.0477 (11)	0.0297 (10)	0.0246 (9)	0.0075 (8)	0.0028 (8)	0.0121 (7)
F781	0.0355 (10)	0.0234 (9)	0.0496 (12)	0.0109 (8)	0.0131 (9)	0.0208 (8)
F782	0.0431 (11)	0.0517 (12)	0.0406 (11)	−0.0360 (10)	−0.0172 (9)	0.0240 (9)
F783	0.0478 (11)	0.0306 (9)	0.0205 (9)	−0.0190 (8)	0.0013 (8)	0.0030 (7)
F791	0.0331 (10)	0.0303 (10)	0.0624 (13)	−0.0208 (8)	0.0154 (9)	−0.0227 (9)
F792	0.0401 (10)	0.0393 (10)	0.0301 (9)	−0.0280 (9)	−0.0087 (8)	0.0117 (8)
F793	0.0178 (8)	0.0360 (10)	0.0573 (12)	−0.0125 (8)	−0.0193 (8)	0.0183 (9)
F801	0.0376 (10)	0.0119 (8)	0.0346 (9)	−0.0012 (7)	−0.0143 (8)	−0.0019 (7)
F802	0.0381 (10)	0.0269 (9)	0.0247 (9)	−0.0122 (8)	−0.0142 (7)	0.0036 (7)
F803	0.0213 (9)	0.0392 (10)	0.0504 (11)	−0.0154 (8)	−0.0003 (8)	−0.0153 (9)
F811	0.0119 (8)	0.0291 (9)	0.0305 (9)	−0.0016 (7)	−0.0056 (6)	0.0013 (7)
F812	0.0158 (8)	0.0228 (8)	0.0336 (9)	−0.0047 (7)	0.0025 (7)	0.0074 (7)
F813	0.0160 (8)	0.0177 (8)	0.0325 (9)	0.0010 (6)	0.0030 (7)	−0.0048 (7)
F821	0.0216 (8)	0.0210 (8)	0.0360 (10)	−0.0032 (7)	−0.0142 (7)	−0.0025 (7)
F822	0.0196 (8)	0.0209 (8)	0.0302 (9)	−0.0034 (7)	−0.0114 (7)	0.0105 (7)
F823	0.0098 (7)	0.0299 (9)	0.0318 (9)	−0.0017 (7)	−0.0044 (6)	0.0038 (7)
C1	0.0140 (13)	0.0170 (13)	0.0197 (14)	−0.0046 (11)	−0.0020 (10)	0.0025 (10)
C2	0.0121 (12)	0.0167 (13)	0.0159 (13)	−0.0038 (10)	−0.0021 (10)	0.0063 (10)
C3	0.0156 (13)	0.0100 (12)	0.0196 (13)	−0.0035 (10)	−0.0040 (10)	0.0057 (10)
C4	0.0150 (13)	0.0132 (12)	0.0197 (13)	−0.0043 (10)	−0.0041 (10)	0.0023 (10)
C5	0.0124 (12)	0.0142 (12)	0.0207 (14)	−0.0053 (10)	−0.0044 (10)	0.0024 (10)
C6	0.0120 (12)	0.0180 (13)	0.0198 (13)	−0.0072 (10)	−0.0026 (10)	0.0028 (10)
C7	0.0083 (12)	0.0185 (13)	0.0210 (14)	−0.0048 (10)	−0.0001 (10)	0.0008 (10)
C8	0.0090 (12)	0.0213 (14)	0.0190 (13)	−0.0053 (10)	0.0019 (10)	0.0022 (11)
C9	0.0112 (12)	0.0182 (13)	0.0181 (13)	−0.0055 (10)	0.0023 (10)	0.0010 (10)
C10	0.0136 (13)	0.0163 (13)	0.0186 (13)	−0.0038 (10)	−0.0016 (10)	0.0004 (10)
C11	0.0142 (13)	0.0165 (13)	0.0151 (13)	−0.0030 (10)	−0.0042 (10)	0.0034 (10)
C12	0.0147 (13)	0.0158 (13)	0.0147 (13)	−0.0035 (10)	−0.0044 (10)	0.0070 (10)
C13	0.0138 (12)	0.0140 (12)	0.0153 (13)	−0.0020 (10)	−0.0079 (10)	0.0054 (10)
C14	0.0111 (12)	0.0090 (12)	0.0214 (14)	0.0027 (10)	−0.0052 (10)	0.0040 (10)
C15	0.0154 (13)	0.0073 (11)	0.0227 (14)	−0.0004 (10)	−0.0054 (10)	0.0046 (10)
C16	0.0127 (12)	0.0052 (11)	0.0238 (14)	0.0020 (10)	−0.0042 (10)	0.0006 (10)
C17	0.0136 (12)	0.0066 (11)	0.0232 (14)	−0.0014 (10)	−0.0027 (10)	−0.0014 (10)
C18	0.0130 (12)	0.0099 (12)	0.0205 (13)	−0.0008 (10)	−0.0036 (10)	−0.0033 (10)
C19	0.0112 (12)	0.0173 (13)	0.0172 (13)	−0.0011 (10)	−0.0031 (10)	0.0010 (10)
C20	0.0123 (12)	0.0181 (13)	0.0175 (13)	−0.0060 (10)	−0.0047 (10)	0.0003 (10)
C21	0.0112 (12)	0.0184 (13)	0.0186 (13)	−0.0068 (10)	−0.0062 (10)	0.0017 (10)
C22	0.0059 (11)	0.0204 (13)	0.0222 (14)	−0.0038 (10)	−0.0046 (10)	0.0024 (11)
C23	0.0040 (11)	0.0170 (13)	0.0230 (14)	0.0017 (10)	−0.0033 (10)	0.0030 (10)
C24	0.0049 (12)	0.0178 (13)	0.0243 (14)	0.0031 (10)	−0.0016 (10)	0.0022 (11)
C25	0.0119 (12)	0.0182 (13)	0.0200 (14)	−0.0015 (10)	−0.0009 (10)	0.0004 (10)
C26	0.0115 (12)	0.0176 (13)	0.0174 (13)	−0.0009 (10)	0.0015 (10)	−0.0030 (10)
C27	0.0153 (13)	0.0164 (13)	0.0139 (13)	−0.0037 (10)	0.0011 (10)	−0.0031 (10)
C28	0.0128 (12)	0.0157 (13)	0.0148 (13)	−0.0009 (10)	−0.0022 (10)	−0.0021 (10)
C29	0.0146 (13)	0.0170 (13)	0.0141 (13)	−0.0022 (10)	−0.0051 (10)	0.0010 (10)
C30	0.0137 (13)	0.0176 (13)	0.0172 (13)	−0.0039 (10)	−0.0059 (10)	0.0008 (10)
C31	0.0111 (12)	0.0143 (12)	0.0179 (13)	−0.0012 (10)	−0.0057 (10)	0.0027 (10)
C32	0.0092 (12)	0.0129 (12)	0.0210 (13)	−0.0014 (10)	−0.0042 (10)	0.0030 (10)
C33	0.0065 (11)	0.0083 (12)	0.0252 (14)	0.0039 (9)	−0.0060 (10)	0.0022 (10)
C34	0.0062 (11)	0.0092 (12)	0.0242 (14)	0.0032 (9)	−0.0017 (10)	0.0017 (10)
C35	0.0110 (12)	0.0094 (12)	0.0210 (13)	0.0031 (10)	−0.0015 (10)	−0.0010 (10)
C36	0.0109 (12)	0.0137 (13)	0.0186 (13)	0.0011 (10)	−0.0004 (10)	−0.0023 (10)
C37	0.0142 (12)	0.0119 (12)	0.0157 (13)	0.0016 (10)	−0.0011 (10)	−0.0028 (10)
C38	0.0154 (13)	0.0162 (13)	0.0123 (12)	−0.0032 (10)	−0.0025 (10)	0.0000 (10)
C39	0.0130 (12)	0.0174 (13)	0.0141 (13)	−0.0032 (10)	−0.0047 (10)	0.0026 (10)
C40	0.0139 (12)	0.0184 (13)	0.0147 (13)	−0.0025 (10)	−0.0062 (10)	0.0040 (10)
C41	0.0116 (12)	0.0157 (13)	0.0210 (14)	−0.0014 (10)	−0.0048 (10)	0.0026 (10)
C42	0.0102 (12)	0.0173 (13)	0.0197 (13)	0.0016 (10)	−0.0088 (10)	0.0030 (10)
C43	0.0093 (12)	0.0143 (12)	0.0208 (14)	0.0031 (10)	−0.0060 (10)	0.0062 (10)
C44	0.0095 (12)	0.0083 (12)	0.0254 (14)	0.0044 (10)	−0.0048 (10)	0.0026 (10)
C45	0.0068 (12)	0.0122 (12)	0.0252 (14)	0.0062 (10)	−0.0031 (10)	−0.0010 (10)
C46	0.0089 (12)	0.0131 (13)	0.0228 (14)	0.0033 (10)	0.0007 (10)	−0.0044 (10)
C47	0.0140 (13)	0.0112 (12)	0.0219 (14)	0.0003 (10)	−0.0020 (10)	−0.0026 (10)
C48	0.0130 (12)	0.0141 (13)	0.0171 (13)	−0.0004 (10)	−0.0028 (10)	−0.0038 (10)
C49	0.0139 (13)	0.0104 (12)	0.0233 (14)	−0.0015 (10)	−0.0024 (10)	0.0002 (10)
C50	0.0118 (12)	0.0121 (12)	0.0196 (13)	−0.0023 (10)	−0.0051 (10)	0.0000 (10)
C51	0.0104 (12)	0.0126 (12)	0.0207 (13)	−0.0010 (10)	−0.0055 (10)	0.0014 (10)
C52	0.0059 (11)	0.0143 (12)	0.0233 (14)	−0.0016 (10)	−0.0065 (10)	0.0021 (10)
C53	0.0059 (11)	0.0128 (12)	0.0247 (14)	−0.0024 (10)	−0.0043 (10)	0.0030 (10)
C54	0.0090 (12)	0.0123 (12)	0.0203 (13)	0.0005 (10)	−0.0021 (10)	0.0005 (10)
C55	0.0088 (12)	0.0149 (13)	0.0176 (13)	−0.0014 (10)	0.0007 (10)	−0.0001 (10)
C56	0.0125 (12)	0.0156 (13)	0.0143 (13)	−0.0030 (10)	0.0010 (10)	0.0000 (10)
C57	0.0119 (12)	0.0178 (13)	0.0127 (12)	−0.0007 (10)	0.0000 (9)	0.0022 (10)
C58	0.0155 (13)	0.0141 (12)	0.0134 (12)	−0.0037 (10)	−0.0012 (10)	0.0046 (10)
C59	0.0143 (13)	0.0161 (13)	0.0146 (13)	−0.0013 (10)	−0.0050 (10)	0.0036 (10)
C60	0.0131 (13)	0.0148 (13)	0.0225 (14)	0.0000 (10)	−0.0069 (10)	0.0040 (10)
C61	0.0151 (13)	0.0096 (12)	0.0197 (13)	−0.0026 (10)	−0.0035 (10)	0.0063 (10)
C62	0.0114 (12)	0.0069 (11)	0.0236 (14)	0.0022 (10)	−0.0021 (10)	0.0039 (10)
C63	0.0147 (13)	0.0067 (11)	0.0239 (14)	−0.0011 (10)	−0.0008 (10)	−0.0012 (10)
C64	0.0142 (12)	0.0086 (12)	0.0219 (14)	−0.0031 (10)	−0.0053 (10)	0.0001 (10)
C65	0.0133 (12)	0.0077 (12)	0.0245 (14)	−0.0015 (10)	−0.0028 (10)	0.0032 (10)
C66	0.0130 (13)	0.0128 (12)	0.0203 (13)	−0.0025 (10)	−0.0032 (10)	0.0016 (10)
C67	0.0076 (12)	0.0130 (12)	0.0237 (14)	−0.0021 (10)	0.0013 (10)	0.0020 (10)
C68	0.0109 (12)	0.0127 (12)	0.0205 (13)	−0.0028 (10)	0.0012 (10)	0.0036 (10)
C69	0.0115 (12)	0.0142 (13)	0.0188 (13)	−0.0013 (10)	−0.0031 (10)	0.0038 (10)
C70	0.0158 (13)	0.0077 (12)	0.0207 (13)	−0.0030 (10)	−0.0024 (10)	0.0036 (10)
C71	0.0132 (13)	0.0213 (14)	0.0249 (15)	−0.0016 (11)	0.0001 (11)	−0.0025 (11)
C72	0.0169 (14)	0.0186 (14)	0.0218 (14)	−0.0035 (11)	−0.0011 (11)	0.0021 (11)
C73	0.0193 (14)	0.0215 (14)	0.0203 (14)	−0.0082 (11)	−0.0025 (11)	0.0024 (11)
C74	0.0210 (14)	0.0197 (14)	0.0215 (14)	−0.0083 (11)	−0.0038 (11)	0.0011 (11)
C75	0.0156 (13)	0.0192 (14)	0.0211 (14)	−0.0051 (11)	−0.0050 (11)	0.0028 (11)
C76	0.0129 (13)	0.0208 (14)	0.0265 (15)	−0.0050 (11)	−0.0078 (11)	0.0036 (11)
C77	0.0194 (14)	0.0188 (14)	0.0248 (15)	−0.0006 (11)	−0.0053 (11)	0.0074 (11)
C78	0.0163 (13)	0.0159 (13)	0.0234 (15)	−0.0030 (11)	−0.0035 (11)	0.0044 (11)
C79	0.0120 (12)	0.0177 (13)	0.0239 (14)	−0.0029 (10)	−0.0034 (10)	0.0005 (11)
C80	0.0166 (13)	0.0137 (13)	0.0243 (15)	−0.0035 (11)	−0.0031 (11)	−0.0003 (11)
C81	0.0132 (13)	0.0157 (13)	0.0248 (14)	−0.0017 (11)	−0.0019 (11)	0.0011 (11)
C82	0.0141 (13)	0.0135 (13)	0.0240 (14)	−0.0028 (10)	−0.0040 (10)	0.0017 (10)
C83	0.0162 (15)	0.0156 (15)	0.073 (3)	0.0002 (12)	−0.0042 (15)	0.0076 (15)
C84	0.0195 (16)	0.0172 (15)	0.077 (3)	0.0039 (13)	−0.0123 (16)	−0.0133 (16)
C85	0.0326 (18)	0.0263 (17)	0.048 (2)	0.0076 (14)	−0.0038 (15)	−0.0094 (15)
C86	0.0187 (15)	0.0209 (15)	0.059 (2)	0.0002 (12)	−0.0007 (14)	0.0008 (14)
C87	0.0200 (15)	0.0165 (15)	0.059 (2)	−0.0012 (12)	−0.0117 (14)	0.0041 (14)
C88	0.0223 (16)	0.0144 (14)	0.050 (2)	0.0055 (12)	−0.0047 (14)	0.0042 (13)
C89	0.119 (5)	0.035 (2)	0.041 (2)	−0.006 (3)	0.000 (3)	−0.0025 (18)
C90	0.036 (2)	0.042 (2)	0.063 (3)	0.0072 (18)	0.0169 (18)	0.024 (2)
C91	0.0310 (18)	0.0386 (19)	0.049 (2)	−0.0162 (15)	−0.0196 (16)	0.0195 (16)
C92	0.0389 (19)	0.0281 (17)	0.0267 (16)	−0.0035 (14)	−0.0063 (14)	0.0023 (13)
C93	0.0254 (17)	0.047 (2)	0.061 (2)	−0.0165 (16)	−0.0139 (16)	0.0259 (19)
C94	0.092 (4)	0.045 (2)	0.069 (3)	−0.042 (2)	−0.048 (3)	0.016 (2)
C95	0.066 (3)	0.058 (3)	0.053 (3)	0.004 (2)	−0.015 (2)	−0.017 (2)
C96	0.038 (2)	0.081 (3)	0.055 (3)	0.007 (2)	−0.013 (2)	−0.030 (2)
C97	0.060 (3)	0.074 (3)	0.049 (3)	−0.015 (2)	0.002 (2)	−0.029 (2)

Geometric parameters (Å, º) top

F711—C71	1.329 (3)	C26—C46	1.428 (4)
F712—C71	1.325 (3)	C27—C28	1.420 (3)
F713—C71	1.341 (3)	C28—C48	1.366 (4)
F721—C72	1.331 (3)	C28—C29	1.468 (3)
F722—C72	1.326 (3)	C29—C30	1.418 (4)
F723—C72	1.328 (3)	C30—C31	1.388 (4)
F731—C73	1.321 (3)	C30—C50	1.479 (3)
F732—C73	1.328 (3)	C31—C32	1.529 (3)
F733—C73	1.331 (3)	C32—C52	1.510 (3)
F741—C74	1.331 (3)	C32—C33	1.528 (3)
F742—C74	1.331 (3)	C32—C82	1.533 (3)
F743—C74	1.332 (3)	C33—C34	1.359 (4)
F751—C75	1.328 (3)	C34—C35	1.446 (4)
F752—C75	1.336 (3)	C34—C54	1.547 (3)
F753—C75	1.328 (3)	C35—C36	1.430 (3)
F761—C76	1.322 (3)	C36—C37	1.398 (3)
F762—C76	1.331 (3)	C36—C55	1.429 (3)
F763—C76	1.325 (3)	C37—C38	1.428 (3)
F771—C77	1.332 (3)	C38—C57	1.393 (4)
F772—C77	1.332 (3)	C38—C39	1.418 (3)
F773—C77	1.325 (3)	C39—C40	1.381 (4)
F781—C78	1.330 (3)	C40—C59	1.444 (4)
F782—C78	1.320 (3)	C40—C41	1.525 (3)
F783—C78	1.325 (3)	C41—C42	1.526 (4)
F791—C79	1.325 (3)	C41—C76	1.539 (3)
F792—C79	1.321 (3)	C42—C43	1.362 (4)
F793—C79	1.335 (3)	C43—C44	1.415 (4)
F801—C80	1.343 (3)	C43—C60	1.525 (4)
F802—C80	1.327 (3)	C44—C45	1.387 (4)
F803—C80	1.323 (3)	C44—C62	1.445 (4)
F811—C81	1.333 (3)	C45—C46	1.454 (4)
F812—C81	1.332 (3)	C46—C47	1.380 (4)
F813—C81	1.338 (3)	C47—C48	1.421 (3)
F821—C82	1.338 (3)	C47—C63	1.449 (4)
F822—C82	1.337 (3)	C48—C49	1.526 (4)
F823—C82	1.333 (3)	C49—C50	1.527 (3)
C1—C2	1.523 (3)	C49—C80	1.540 (4)
C1—C6	1.534 (4)	C49—C64	1.554 (3)
C1—C73	1.544 (4)	C50—C51	1.357 (4)
C1—C9	1.546 (4)	C51—C52	1.458 (3)
C2—C3	1.372 (4)	C51—C66	1.545 (3)
C2—C12	1.455 (4)	C52—C53	1.345 (4)
C3—C15	1.434 (4)	C53—C67	1.463 (3)
C3—C4	1.563 (4)	C53—C54	1.515 (3)
C4—C17	1.522 (3)	C54—C81	1.532 (3)
C4—C5	1.537 (3)	C54—C55	1.541 (3)
C4—C74	1.561 (3)	C55—C56	1.369 (3)
C5—C6	1.386 (4)	C56—C57	1.434 (3)
C5—C20	1.430 (3)	C56—C68	1.461 (4)
C6—C7	1.405 (4)	C57—C58	1.417 (3)
C7—C22	1.381 (3)	C58—C59	1.383 (3)
C7—C8	1.460 (4)	C58—C69	1.551 (3)
C8—C9	1.344 (3)	C59—C60	1.524 (4)
C8—C25	1.523 (4)	C60—C61	1.558 (4)
C9—C10	1.512 (4)	C60—C77	1.559 (3)
C10—C72	1.531 (4)	C61—C70	1.381 (3)
C10—C11	1.535 (3)	C61—C62	1.412 (4)
C10—C27	1.539 (3)	C62—C63	1.387 (4)
C11—C29	1.399 (4)	C63—C64	1.417 (3)
C11—C12	1.411 (4)	C64—C65	1.380 (4)
C12—C13	1.422 (3)	C65—C70	1.436 (4)
C13—C31	1.413 (3)	C65—C66	1.529 (3)
C13—C14	1.434 (3)	C66—C67	1.519 (4)
C14—C15	1.379 (4)	C66—C79	1.535 (3)
C14—C33	1.434 (4)	C67—C68	1.337 (4)
C15—C16	1.423 (4)	C68—C69	1.539 (3)
C16—C35	1.388 (4)	C69—C70	1.535 (4)
C16—C17	1.435 (3)	C69—C78	1.542 (3)
C17—C18	1.354 (3)	C83—C84	1.371 (5)
C18—C37	1.422 (4)	C83—C88	1.380 (5)
C18—C19	1.527 (3)	C84—C85	1.383 (5)
C19—C20	1.519 (3)	C85—C86	1.387 (5)
C19—C75	1.541 (4)	C86—C87	1.363 (5)
C19—C39	1.561 (3)	C87—C88	1.382 (4)
C20—C21	1.398 (4)	C89—C90	1.355 (6)
C21—C22	1.404 (4)	C89—C94	1.385 (7)
C21—C41	1.557 (3)	C90—C91	1.367 (5)
C22—C23	1.462 (4)	C91—C92	1.365 (5)
C23—C24	1.369 (4)	C92—C93	1.365 (5)
C23—C42	1.421 (4)	C93—C94	1.363 (6)
C24—C45	1.415 (4)	C95—C97ⁱ	1.378 (6)
C24—C25	1.537 (4)	C95—C96	1.381 (7)
C25—C71	1.533 (4)	C96—C97	1.358 (6)
C25—C26	1.534 (4)	C97—C95ⁱ	1.378 (6)
C26—C27	1.367 (3)

C2—C1—C6	109.3 (2)	C50—C49—C80	110.4 (2)
C2—C1—C73	111.6 (2)	C48—C49—C64	100.53 (19)
C6—C1—C73	110.2 (2)	C50—C49—C64	109.4 (2)
C2—C1—C9	113.3 (2)	C80—C49—C64	116.9 (2)
C6—C1—C9	101.1 (2)	C51—C50—C30	118.6 (2)
C73—C1—C9	110.8 (2)	C51—C50—C49	117.9 (2)
C3—C2—C12	119.4 (2)	C30—C50—C49	120.3 (2)
C3—C2—C1	118.2 (2)	C50—C51—C52	122.2 (2)
C12—C2—C1	119.3 (2)	C50—C51—C66	125.9 (2)
C2—C3—C15	121.2 (2)	C52—C51—C66	107.2 (2)
C2—C3—C4	125.2 (2)	C53—C52—C51	111.4 (2)
C15—C3—C4	108.6 (2)	C53—C52—C32	124.0 (2)
C17—C4—C5	110.7 (2)	C51—C52—C32	121.4 (2)
C17—C4—C74	109.4 (2)	C52—C53—C67	109.1 (2)
C5—C4—C74	114.3 (2)	C52—C53—C54	124.6 (2)
C17—C4—C3	99.66 (19)	C67—C53—C54	122.4 (2)
C5—C4—C3	108.6 (2)	C53—C54—C81	113.2 (2)
C74—C4—C3	113.3 (2)	C53—C54—C55	108.22 (19)
C6—C5—C20	118.5 (2)	C81—C54—C55	110.3 (2)
C6—C5—C4	117.1 (2)	C53—C54—C34	108.3 (2)
C20—C5—C4	122.2 (2)	C81—C54—C34	115.1 (2)
C5—C6—C7	121.3 (2)	C55—C54—C34	100.85 (19)
C5—C6—C1	125.9 (2)	C56—C55—C36	120.0 (2)
C7—C6—C1	107.9 (2)	C56—C55—C54	121.8 (2)
C22—C7—C6	120.2 (2)	C36—C55—C54	109.6 (2)
C22—C7—C8	121.9 (2)	C55—C56—C57	119.9 (2)
C6—C7—C8	109.2 (2)	C55—C56—C68	123.0 (2)
C9—C8—C7	109.9 (2)	C57—C56—C68	107.5 (2)
C9—C8—C25	125.7 (2)	C38—C57—C58	120.2 (2)
C7—C8—C25	120.7 (2)	C38—C57—C56	120.8 (2)
C8—C9—C10	123.2 (2)	C58—C57—C56	110.7 (2)
C8—C9—C1	109.8 (2)	C59—C58—C57	120.1 (2)
C10—C9—C1	124.0 (2)	C59—C58—C69	126.3 (2)
C9—C10—C72	115.4 (2)	C57—C58—C69	109.2 (2)
C9—C10—C11	108.3 (2)	C58—C59—C40	119.4 (2)
C72—C10—C11	111.8 (2)	C58—C59—C60	116.3 (2)
C9—C10—C27	109.1 (2)	C40—C59—C60	122.7 (2)
C72—C10—C27	110.1 (2)	C59—C60—C43	110.6 (2)
C11—C10—C27	101.15 (19)	C59—C60—C61	109.0 (2)
C29—C11—C12	120.4 (2)	C43—C60—C61	100.1 (2)
C29—C11—C10	109.9 (2)	C59—C60—C77	112.9 (2)
C12—C11—C10	124.4 (2)	C43—C60—C77	111.0 (2)
C11—C12—C13	114.7 (2)	C61—C60—C77	112.5 (2)
C11—C12—C2	122.4 (2)	C70—C61—C62	119.9 (2)
C13—C12—C2	118.2 (2)	C70—C61—C60	126.2 (2)
C31—C13—C12	122.3 (2)	C62—C61—C60	108.9 (2)
C31—C13—C14	108.4 (2)	C63—C62—C61	120.7 (2)
C12—C13—C14	121.5 (2)	C63—C62—C44	120.2 (2)
C15—C14—C33	121.6 (2)	C61—C62—C44	109.8 (2)
C15—C14—C13	118.2 (2)	C62—C63—C64	119.7 (2)
C33—C14—C13	110.0 (2)	C62—C63—C47	119.7 (2)
C14—C15—C16	119.0 (2)	C64—C63—C47	110.6 (2)
C14—C15—C3	121.2 (2)	C65—C64—C63	120.1 (2)
C16—C15—C3	109.9 (2)	C65—C64—C49	125.7 (2)
C35—C16—C15	119.7 (2)	C63—C64—C49	108.3 (2)
C35—C16—C17	121.3 (2)	C64—C65—C70	119.9 (2)
C15—C16—C17	108.1 (2)	C64—C65—C66	116.6 (2)
C18—C17—C16	119.8 (2)	C70—C65—C66	121.3 (2)
C18—C17—C4	123.6 (2)	C67—C66—C65	111.5 (2)
C16—C17—C4	110.6 (2)	C67—C66—C79	109.5 (2)
C17—C18—C37	119.9 (2)	C65—C66—C79	111.6 (2)
C17—C18—C19	123.6 (2)	C67—C66—C51	100.48 (19)
C37—C18—C19	110.1 (2)	C65—C66—C51	109.6 (2)
C20—C19—C18	111.4 (2)	C79—C66—C51	113.7 (2)
C20—C19—C75	110.6 (2)	C68—C67—C53	120.7 (2)
C18—C19—C75	108.0 (2)	C68—C67—C66	124.7 (2)
C20—C19—C39	108.6 (2)	C53—C67—C66	108.9 (2)
C18—C19—C39	100.58 (19)	C67—C68—C56	118.8 (2)
C75—C19—C39	117.3 (2)	C67—C68—C69	123.5 (2)
C21—C20—C5	119.8 (2)	C56—C68—C69	109.4 (2)
C21—C20—C19	117.3 (2)	C70—C69—C68	111.0 (2)
C5—C20—C19	121.4 (2)	C70—C69—C78	112.4 (2)
C20—C21—C22	120.4 (2)	C68—C69—C78	111.2 (2)
C20—C21—C41	125.3 (2)	C70—C69—C58	108.8 (2)
C22—C21—C41	108.5 (2)	C68—C69—C58	100.52 (19)
C7—C22—C21	119.8 (2)	C78—C69—C58	112.3 (2)
C7—C22—C23	119.2 (2)	C61—C70—C65	119.7 (2)
C21—C22—C23	110.5 (2)	C61—C70—C69	116.0 (2)
C24—C23—C42	121.9 (2)	C65—C70—C69	122.3 (2)
C24—C23—C22	120.8 (2)	F712—C71—F711	108.1 (2)
C42—C23—C22	107.3 (2)	F712—C71—F713	107.3 (2)
C23—C24—C45	118.4 (2)	F711—C71—F713	107.4 (2)
C23—C24—C25	123.9 (2)	F712—C71—C25	112.2 (2)
C45—C24—C25	109.7 (2)	F711—C71—C25	110.9 (2)
C8—C25—C71	112.7 (2)	F713—C71—C25	110.7 (2)
C8—C25—C26	108.0 (2)	F722—C72—F723	107.3 (2)
C71—C25—C26	114.0 (2)	F722—C72—F721	107.3 (2)
C8—C25—C24	109.5 (2)	F723—C72—F721	107.2 (2)
C71—C25—C24	110.7 (2)	F722—C72—C10	111.2 (2)
C26—C25—C24	101.3 (2)	F723—C72—C10	112.6 (2)
C27—C26—C46	118.8 (2)	F721—C72—C10	111.0 (2)
C27—C26—C25	122.8 (2)	F731—C73—F732	108.0 (2)
C46—C26—C25	109.3 (2)	F731—C73—F733	106.7 (2)
C26—C27—C28	120.2 (2)	F732—C73—F733	106.4 (2)
C26—C27—C10	124.1 (2)	F731—C73—C1	112.9 (2)
C28—C27—C10	108.8 (2)	F732—C73—C1	111.2 (2)
C48—C28—C27	121.3 (2)	F733—C73—C1	111.4 (2)
C48—C28—C29	120.0 (2)	F742—C74—F741	105.9 (2)
C27—C28—C29	108.7 (2)	F742—C74—F743	106.4 (2)
C11—C29—C30	123.0 (2)	F741—C74—F743	108.3 (2)
C11—C29—C28	108.8 (2)	F742—C74—C4	112.1 (2)
C30—C29—C28	121.1 (2)	F741—C74—C4	111.4 (2)
C31—C30—C29	115.1 (2)	F743—C74—C4	112.4 (2)
C31—C30—C50	120.0 (2)	F753—C75—F751	107.8 (2)
C29—C30—C50	119.7 (2)	F753—C75—F752	106.2 (2)
C30—C31—C13	121.0 (2)	F751—C75—F752	107.6 (2)
C30—C31—C32	123.5 (2)	F753—C75—C19	113.6 (2)
C13—C31—C32	110.0 (2)	F751—C75—C19	111.5 (2)
C52—C32—C33	108.9 (2)	F752—C75—C19	109.9 (2)
C52—C32—C31	108.30 (19)	F761—C76—F763	108.1 (2)
C33—C32—C31	101.7 (2)	F761—C76—F762	107.8 (2)
C52—C32—C82	111.9 (2)	F763—C76—F762	106.6 (2)
C33—C32—C82	115.4 (2)	F761—C76—C41	111.1 (2)
C31—C32—C82	110.0 (2)	F763—C76—C41	112.7 (2)
C34—C33—C14	119.6 (2)	F762—C76—C41	110.3 (2)
C34—C33—C32	123.7 (2)	F773—C77—F771	108.2 (2)
C14—C33—C32	108.2 (2)	F773—C77—F772	106.4 (2)
C33—C34—C35	119.5 (2)	F771—C77—F772	106.5 (2)
C33—C34—C54	123.0 (2)	F773—C77—C60	112.3 (2)
C35—C34—C54	109.0 (2)	F771—C77—C60	111.6 (2)
C16—C35—C36	118.6 (2)	F772—C77—C60	111.5 (2)
C16—C35—C34	120.5 (2)	F782—C78—F783	107.0 (2)
C36—C35—C34	109.0 (2)	F782—C78—F781	106.9 (2)
C37—C36—C55	120.3 (2)	F783—C78—F781	107.3 (2)
C37—C36—C35	119.1 (2)	F782—C78—C69	112.0 (2)
C55—C36—C35	109.6 (2)	F783—C78—C69	111.3 (2)
C36—C37—C18	121.1 (2)	F781—C78—C69	112.1 (2)
C36—C37—C38	119.8 (2)	F792—C79—F791	106.6 (2)
C18—C37—C38	108.1 (2)	F792—C79—F793	106.8 (2)
C57—C38—C39	120.4 (2)	F791—C79—F793	107.2 (2)
C57—C38—C37	119.1 (2)	F792—C79—C66	112.0 (2)
C39—C38—C37	110.8 (2)	F791—C79—C66	113.1 (2)
C40—C39—C38	119.4 (2)	F793—C79—C66	110.7 (2)
C40—C39—C19	126.4 (2)	F803—C80—F802	106.9 (2)
C38—C39—C19	107.8 (2)	F803—C80—F801	107.3 (2)
C39—C40—C59	120.5 (2)	F802—C80—F801	106.8 (2)
C39—C40—C41	116.7 (2)	F803—C80—C49	114.5 (2)
C59—C40—C41	121.1 (2)	F802—C80—C49	110.2 (2)
C40—C41—C42	111.2 (2)	F801—C80—C49	110.7 (2)
C40—C41—C76	111.5 (2)	F812—C81—F811	107.7 (2)
C42—C41—C76	109.4 (2)	F812—C81—F813	107.7 (2)
C40—C41—C21	109.17 (19)	F811—C81—F813	108.1 (2)
C42—C41—C21	100.8 (2)	F812—C81—C54	110.1 (2)
C76—C41—C21	114.2 (2)	F811—C81—C54	112.3 (2)
C43—C42—C23	119.7 (2)	F813—C81—C54	110.9 (2)
C43—C42—C41	123.9 (2)	F823—C82—F822	107.37 (19)
C23—C42—C41	110.4 (2)	F823—C82—F821	107.4 (2)
C42—C43—C44	119.1 (2)	F822—C82—F821	107.1 (2)
C42—C43—C60	123.6 (2)	F823—C82—C32	112.4 (2)
C44—C43—C60	110.6 (2)	F822—C82—C32	111.4 (2)
C45—C44—C43	121.2 (2)	F821—C82—C32	111.0 (2)
C45—C44—C62	119.7 (2)	C84—C83—C88	120.1 (3)
C43—C44—C62	108.1 (2)	C83—C84—C85	120.0 (3)
C44—C45—C24	119.5 (2)	C84—C85—C86	119.8 (3)
C44—C45—C46	120.5 (2)	C87—C86—C85	120.0 (3)
C24—C45—C46	109.0 (2)	C86—C87—C88	120.2 (3)
C47—C46—C26	120.6 (2)	C83—C88—C87	119.9 (3)
C47—C46—C45	119.1 (2)	C90—C89—C94	119.5 (4)
C26—C46—C45	108.8 (2)	C89—C90—C91	120.8 (4)
C46—C47—C48	120.1 (2)	C92—C91—C90	119.4 (3)
C46—C47—C63	120.8 (2)	C91—C92—C93	120.5 (3)
C48—C47—C63	107.2 (2)	C94—C93—C92	119.9 (3)
C28—C48—C47	118.8 (2)	C93—C94—C89	119.8 (4)
C28—C48—C49	123.9 (2)	C97ⁱ—C95—C96	119.7 (4)
C47—C48—C49	110.7 (2)	C97—C96—C95	120.2 (4)
C48—C49—C50	112.4 (2)	C96—C97—C95ⁱ	120.1 (5)
C48—C49—C80	106.8 (2)

Symmetry code: (i) −x−1, −y+3, −z+1.

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1,4,10,19,25,32,41,49,54,60,66,69-Dodeca­kis(trifluoro­meth­yl)-1,4,10,19,25,32,41,49,54,60,66,69-dodeca­hydro­(C70-D5h(6))[5,6]fullerene benzene 2.5-solvate

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1,4,10,19,25,32,41,49,54,60,66,69-Dodecakis(trifluoromethyl)-1,4,10,19,25,32,41,49,54,60,66,69-dodecahydro(C₇₀-D_5h(6))[5,6]fullerene benzene 2.5-solvate