1,4,10,14,19,25,35,41,49,60,66,69-Dodeca­kis(trifluoro­meth­yl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodeca­hydro­(C70-D5h(6))[5,6]fullerene benzene disolvate

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

doi:10.1107/S1600536806000663

1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(C₇₀-D_5h(6))[5,6]fullerene benzene disolvate

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 two molecules of benzene in the asymmetric unit, C₈₂F₃₆·2C₆H₆, 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 numerous F

F intramolecular contacts between pairs of neighboring CF₃ groups that range from 2.526 (5) to 2.930 (5) Å.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806000663/fl6207sup1.cif Contains datablocks global, II
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806000663/fl6207IIsup2.hkl Contains datablock II

CCDC reference: 298442

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.006 Å
R factor = 0.054
wR factor = 0.148
Data-to-parameter ratio = 9.9

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 C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.132
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.90
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT213_ALERT_2_C Atom F782    has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom F793    has ADP max/min Ratio .............       3.20 prolat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C73
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C74
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C78
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C79
PLAT320_ALERT_2_C Check Hybridisation of  C7     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  C31    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C32    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  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  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  C52    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C53    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C54    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  C67    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C68    in Main Residue .          ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6
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  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    ...       1.36 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C32    -   C52    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C33    -   C34    ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C36    -   C37    ...       1.37 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  C42    -   C43    ...       1.37 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    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C55    -   C56    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C62    -   C63    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C67    -   C68    ...       1.36 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  F741   ..  C63     ..       2.96 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  F793   ..  C34     ..       2.94 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      36.00 A   3  

   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  63 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
  56 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 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; 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.

1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(C₇₀—D_{5 h(6)})[5,6]fullerene benzene disolvate top

Crystal data top

C₈₂F₃₆·2C₆H₆	F(000) = 3600
M_r = 1825.04	D_x = 1.882 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 19.092 (4) Å	Cell parameters from 999 reflections
b = 12.556 (3) Å	θ = 1.7–25.2°
c = 27.390 (6) Å	µ = 0.18 mm⁻¹
β = 101.249 (4)°	T = 100 K
V = 6440 (2) Å³	Plate-like, orange
Z = 4	0.22 × 0.09 × 0.03 mm

Data collection top

Bruker SMART 1K CCD diffractometer	11608 independent reflections
Radiation source: fine-focus sealed tube	5830 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.132
φ and ω scans	θ_max = 25.2°, θ_min = 1.1°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −22→22
T_min = 0.961, T_max = 0.995	k = −15→15
48971 measured reflections	l = −32→32

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.054	H-atom parameters constrained
wR(F²) = 0.149	w = 1/[σ²(F_o²) + (0.0628P)² + 0.436P] where P = (F_o² + 2F_c²)/3
S = 0.99	(Δ/σ)_max < 0.001
11608 reflections	Δρ_max = 0.65 e Å⁻³
1172 parameters	Δρ_min = −0.38 e Å⁻³
0 restraints	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00242 (19)

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
C1	0.1000 (2)	0.0068 (3)	0.67781 (15)	0.0193 (10)
C2	0.1786 (2)	0.0019 (3)	0.70010 (15)	0.0203 (10)
C3	0.2234 (2)	−0.0430 (3)	0.67326 (15)	0.0197 (10)
C4	0.2034 (2)	−0.0763 (3)	0.61787 (15)	0.0201 (10)
C5	0.1391 (2)	−0.0102 (3)	0.59212 (15)	0.0190 (10)
C6	0.0903 (2)	0.0179 (3)	0.62046 (15)	0.0179 (10)
C7	0.0402 (2)	0.0983 (3)	0.60523 (15)	0.0167 (10)
C8	0.0243 (2)	0.1528 (3)	0.64915 (15)	0.0174 (10)
C9	0.0629 (2)	0.1090 (3)	0.69029 (16)	0.0206 (10)
C10	0.0869 (2)	0.1707 (3)	0.73818 (15)	0.0193 (10)
C11	0.1680 (2)	0.1623 (3)	0.75364 (14)	0.0180 (10)
C12	0.2096 (2)	0.0762 (3)	0.74095 (15)	0.0183 (10)
C13	0.2828 (2)	0.0914 (3)	0.75262 (15)	0.0187 (10)
C14	0.3365 (2)	0.0198 (3)	0.73345 (15)	0.0212 (11)
C15	0.3002 (2)	−0.0281 (3)	0.68490 (16)	0.0196 (10)
C16	0.3280 (2)	−0.0297 (3)	0.64321 (16)	0.0196 (10)
C17	0.2709 (2)	−0.0436 (3)	0.60028 (17)	0.0219 (11)
C18	0.2718 (2)	0.0071 (3)	0.55693 (16)	0.0193 (10)
C19	0.2046 (2)	0.0427 (3)	0.52165 (15)	0.0200 (10)
C20	0.1404 (2)	0.0464 (3)	0.54714 (15)	0.0195 (10)
C21	0.0906 (2)	0.1269 (3)	0.53225 (15)	0.0181 (10)
C22	0.0392 (2)	0.1511 (3)	0.56110 (15)	0.0192 (10)
C23	0.0227 (2)	0.2652 (3)	0.55779 (16)	0.0191 (10)
C24	0.0064 (2)	0.3188 (3)	0.59767 (15)	0.0172 (10)
C25	−0.0088 (2)	0.2624 (3)	0.64521 (15)	0.0180 (10)
C26	0.0342 (2)	0.3320 (3)	0.68612 (15)	0.0178 (10)
C27	0.0779 (2)	0.2903 (3)	0.72715 (15)	0.0201 (10)
C28	0.1424 (2)	0.3433 (3)	0.74849 (15)	0.0177 (10)
C29	0.1972 (2)	0.2636 (3)	0.76486 (15)	0.0204 (10)
C30	0.2700 (2)	0.2851 (3)	0.76482 (15)	0.0192 (10)
C31	0.3131 (2)	0.1939 (3)	0.76309 (15)	0.0202 (10)
C32	0.3783 (2)	0.2008 (3)	0.74486 (15)	0.0197 (10)
C33	0.3914 (2)	0.1007 (3)	0.72279 (16)	0.0215 (11)
C34	0.4198 (2)	0.1004 (3)	0.68077 (16)	0.0202 (10)
C35	0.3994 (2)	0.0172 (3)	0.63898 (16)	0.0223 (11)
C36	0.3890 (2)	0.0894 (3)	0.59239 (16)	0.0213 (11)
C37	0.3308 (2)	0.0785 (3)	0.55440 (15)	0.0196 (10)
C38	0.3005 (2)	0.1699 (3)	0.52676 (15)	0.0197 (10)
C39	0.2262 (2)	0.1583 (3)	0.51055 (14)	0.0180 (10)
C40	0.1819 (2)	0.2468 (3)	0.50620 (15)	0.0197 (10)
C41	0.1013 (2)	0.2257 (3)	0.50062 (15)	0.0177 (10)
C42	0.0664 (2)	0.3120 (3)	0.52744 (15)	0.0184 (10)
C43	0.0957 (2)	0.4108 (3)	0.53857 (15)	0.0183 (10)
C44	0.0823 (2)	0.4629 (3)	0.58141 (15)	0.0174 (10)
C45	0.0376 (2)	0.4194 (3)	0.61087 (15)	0.0161 (10)
C46	0.0557 (2)	0.4277 (3)	0.66437 (16)	0.0189 (10)
C47	0.1177 (2)	0.4807 (3)	0.68664 (16)	0.0188 (10)
C48	0.1609 (2)	0.4386 (3)	0.73078 (16)	0.0204 (10)
C49	0.2384 (2)	0.4767 (3)	0.73498 (16)	0.0204 (10)
C50	0.2919 (2)	0.3851 (3)	0.74641 (15)	0.0185 (10)
C51	0.3518 (2)	0.3896 (3)	0.72612 (15)	0.0203 (10)
C52	0.3961 (2)	0.2967 (3)	0.72555 (16)	0.0204 (10)
C53	0.4252 (2)	0.2971 (3)	0.68183 (16)	0.0197 (10)
C54	0.4359 (2)	0.2000 (4)	0.65927 (16)	0.0210 (11)
C55	0.4173 (2)	0.1932 (4)	0.60638 (16)	0.0211 (11)
C56	0.3895 (2)	0.2825 (3)	0.57904 (16)	0.0210 (11)
C57	0.3296 (2)	0.2704 (4)	0.53855 (16)	0.0215 (11)
C58	0.2854 (2)	0.3612 (3)	0.53459 (15)	0.0191 (10)
C59	0.2124 (2)	0.3509 (3)	0.51846 (15)	0.0189 (10)
C60	0.1674 (2)	0.4457 (3)	0.52688 (15)	0.0189 (10)
C61	0.2009 (2)	0.5007 (3)	0.57725 (16)	0.0194 (10)
C62	0.1475 (2)	0.5162 (3)	0.60504 (16)	0.0197 (10)
C63	0.1650 (2)	0.5245 (3)	0.65637 (16)	0.0189 (10)
C64	0.2366 (2)	0.5156 (3)	0.68087 (16)	0.0183 (10)
C65	0.2899 (2)	0.5001 (3)	0.65402 (16)	0.0197 (10)
C66	0.3632 (2)	0.4656 (3)	0.68357 (16)	0.0218 (11)
C67	0.3999 (2)	0.3898 (3)	0.65297 (16)	0.0203 (10)
C68	0.3818 (2)	0.3824 (3)	0.60260 (16)	0.0207 (11)
C69	0.3242 (2)	0.4488 (3)	0.57020 (16)	0.0206 (10)
C70	0.2720 (2)	0.4926 (3)	0.60074 (16)	0.0191 (10)
C71	−0.0883 (2)	0.2597 (4)	0.64498 (16)	0.0223 (11)
C72	0.0513 (2)	0.1392 (3)	0.78165 (17)	0.0242 (11)
C73	0.0598 (2)	−0.0912 (3)	0.69187 (17)	0.0247 (11)
C74	0.1932 (2)	−0.1984 (4)	0.61094 (18)	0.0253 (11)
C75	0.1891 (2)	−0.0301 (4)	0.47602 (16)	0.0230 (11)
C76	0.0627 (2)	0.2155 (3)	0.44589 (16)	0.0232 (11)
C77	0.1543 (2)	0.5206 (4)	0.48193 (17)	0.0246 (11)
C78	0.3595 (3)	0.5366 (4)	0.54417 (18)	0.0286 (12)
C79	0.4113 (2)	0.5626 (4)	0.70219 (18)	0.0272 (12)
C80	0.2535 (2)	0.5633 (4)	0.77455 (17)	0.0257 (11)
C81	0.4560 (2)	−0.0667 (4)	0.63740 (17)	0.0279 (12)
C82	0.3655 (2)	−0.0651 (4)	0.77207 (17)	0.0272 (12)
C94	0.6116 (4)	0.1545 (5)	0.5845 (2)	0.073 (2)
H94A	0.6432	0.1091	0.6062	0.087*
C93	0.5712 (4)	0.1136 (6)	0.5417 (2)	0.072 (2)
H93A	0.5743	0.0402	0.5340	0.086*
C92	0.5270 (3)	0.1786 (6)	0.5105 (2)	0.0622 (18)
H92A	0.4990	0.1507	0.4808	0.075*
C91	0.5224 (3)	0.2848 (6)	0.5215 (2)	0.0576 (18)
H91A	0.4918	0.3300	0.4990	0.069*
C90	0.5616 (4)	0.3263 (5)	0.5648 (3)	0.0630 (19)
H90A	0.5576	0.3994	0.5727	0.076*
C89	0.6069 (4)	0.2598 (6)	0.5965 (3)	0.0674 (19)
H89A	0.6347	0.2870	0.6265	0.081*
C88	0.3917 (3)	0.2510 (5)	0.89507 (19)	0.0460 (15)
H88A	0.4393	0.2745	0.8960	0.055*
C87	0.3370 (3)	0.3243 (4)	0.89197 (18)	0.0450 (15)
H87A	0.3470	0.3983	0.8910	0.054*
C86	0.2683 (3)	0.2901 (4)	0.89034 (18)	0.0432 (14)
H86A	0.2307	0.3405	0.8885	0.052*
C85	0.2538 (3)	0.1832 (5)	0.89143 (18)	0.0402 (14)
H85A	0.2061	0.1597	0.8899	0.048*
C84	0.3081 (3)	0.1100 (5)	0.89467 (19)	0.0463 (15)
H84A	0.2979	0.0360	0.8955	0.056*
C83	0.3773 (3)	0.1442 (5)	0.89674 (18)	0.0442 (14)
H83A	0.4149	0.0938	0.8993	0.053*
F711	−0.12391 (13)	0.2037 (2)	0.60632 (9)	0.0310 (7)
F712	−0.10261 (13)	0.2147 (2)	0.68612 (9)	0.0315 (7)
F713	−0.11663 (13)	0.3576 (2)	0.64193 (9)	0.0307 (6)
F721	0.06753 (14)	0.2083 (2)	0.81912 (9)	0.0352 (7)
F722	−0.01926 (13)	0.1360 (2)	0.76881 (9)	0.0381 (7)
F723	0.07364 (15)	0.0443 (2)	0.80051 (10)	0.0380 (7)
F731	0.07508 (16)	−0.1120 (2)	0.73942 (10)	0.0473 (8)
F732	−0.00946 (15)	−0.0820 (2)	0.67779 (12)	0.0576 (9)
F733	0.07747 (17)	−0.1788 (2)	0.66929 (11)	0.0537 (9)
F741	0.20898 (18)	−0.2495 (2)	0.65345 (11)	0.0582 (10)
F742	0.23651 (16)	−0.2392 (2)	0.58277 (13)	0.0545 (9)
F743	0.12862 (15)	−0.2257 (2)	0.58793 (11)	0.0433 (8)
F751	0.24236 (14)	−0.0286 (2)	0.45088 (9)	0.0364 (7)
F752	0.18230 (15)	−0.1306 (2)	0.49027 (9)	0.0371 (7)
F753	0.12972 (14)	−0.0049 (2)	0.44431 (9)	0.0382 (7)
F761	0.01278 (13)	0.1399 (2)	0.44042 (9)	0.0332 (7)
F762	0.02869 (14)	0.3056 (2)	0.42860 (9)	0.0364 (7)
F763	0.10661 (14)	0.1927 (2)	0.41485 (9)	0.0365 (7)
F771	0.12494 (15)	0.6124 (2)	0.49247 (9)	0.0390 (7)
F772	0.10903 (15)	0.4770 (2)	0.44378 (9)	0.0387 (7)
F773	0.21311 (14)	0.5447 (2)	0.46552 (10)	0.0404 (7)
F781	0.31749 (15)	0.6163 (2)	0.52802 (11)	0.0460 (8)
F782	0.41430 (17)	0.5791 (3)	0.57497 (12)	0.0699 (11)
F783	0.38446 (19)	0.4982 (2)	0.50649 (13)	0.0687 (11)
F791	0.37510 (15)	0.6500 (2)	0.70626 (11)	0.0492 (8)
F792	0.45583 (17)	0.5851 (2)	0.67248 (12)	0.0570 (9)
F793	0.45066 (17)	0.5438 (2)	0.74660 (12)	0.0637 (10)
F801	0.21460 (14)	0.6504 (2)	0.76103 (9)	0.0361 (7)
F802	0.23716 (14)	0.5294 (2)	0.81728 (9)	0.0369 (7)
F803	0.32166 (14)	0.5932 (2)	0.78519 (10)	0.0417 (8)
F811	0.46918 (14)	−0.1268 (2)	0.67800 (10)	0.0368 (7)
F812	0.43545 (14)	−0.1321 (2)	0.59851 (10)	0.0387 (7)
F813	0.51795 (14)	−0.0230 (2)	0.63218 (11)	0.0412 (8)
F821	0.31264 (14)	−0.1265 (2)	0.78173 (10)	0.0389 (7)
F822	0.39779 (14)	−0.0212 (2)	0.81503 (9)	0.0372 (7)
F823	0.41313 (14)	−0.1285 (2)	0.75734 (10)	0.0368 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.019 (2)	0.016 (2)	0.022 (3)	−0.003 (2)	0.002 (2)	0.0008 (19)
C2	0.024 (3)	0.016 (2)	0.021 (3)	−0.002 (2)	0.004 (2)	0.005 (2)
C3	0.023 (3)	0.016 (2)	0.021 (3)	0.002 (2)	0.006 (2)	0.006 (2)
C4	0.021 (3)	0.019 (3)	0.019 (2)	0.002 (2)	0.000 (2)	0.0036 (19)
C5	0.021 (3)	0.014 (2)	0.020 (3)	−0.0047 (19)	−0.001 (2)	−0.0038 (19)
C6	0.018 (2)	0.016 (2)	0.019 (2)	−0.005 (2)	0.002 (2)	−0.0014 (19)
C7	0.011 (2)	0.013 (2)	0.025 (3)	−0.0060 (19)	0.0017 (19)	−0.002 (2)
C8	0.013 (2)	0.017 (2)	0.022 (3)	−0.0007 (19)	0.004 (2)	0.000 (2)
C9	0.021 (3)	0.019 (3)	0.024 (3)	−0.004 (2)	0.010 (2)	−0.002 (2)
C10	0.023 (3)	0.019 (3)	0.016 (2)	0.000 (2)	0.003 (2)	0.0003 (19)
C11	0.022 (3)	0.020 (3)	0.013 (2)	0.001 (2)	0.0064 (19)	0.0041 (19)
C12	0.023 (3)	0.017 (2)	0.016 (2)	0.001 (2)	0.004 (2)	0.0051 (19)
C13	0.028 (3)	0.018 (2)	0.010 (2)	0.001 (2)	0.0027 (19)	0.0037 (19)
C14	0.019 (3)	0.020 (3)	0.021 (3)	0.003 (2)	−0.003 (2)	0.002 (2)
C15	0.022 (3)	0.011 (2)	0.024 (3)	0.0062 (19)	0.000 (2)	0.0019 (19)
C16	0.018 (3)	0.016 (2)	0.024 (3)	0.0039 (19)	0.002 (2)	0.001 (2)
C17	0.023 (3)	0.011 (2)	0.031 (3)	0.007 (2)	0.005 (2)	−0.001 (2)
C18	0.018 (3)	0.013 (2)	0.028 (3)	0.002 (2)	0.006 (2)	−0.005 (2)
C19	0.023 (3)	0.021 (3)	0.016 (2)	−0.001 (2)	0.003 (2)	−0.0038 (19)
C20	0.018 (3)	0.017 (2)	0.022 (3)	−0.002 (2)	0.001 (2)	−0.006 (2)
C21	0.020 (3)	0.018 (2)	0.015 (2)	0.000 (2)	0.001 (2)	−0.0059 (19)
C22	0.019 (3)	0.019 (3)	0.017 (2)	−0.005 (2)	−0.003 (2)	−0.004 (2)
C23	0.013 (2)	0.021 (3)	0.021 (3)	0.000 (2)	−0.002 (2)	−0.001 (2)
C24	0.014 (2)	0.016 (2)	0.020 (2)	0.0017 (19)	−0.0008 (19)	0.002 (2)
C25	0.019 (2)	0.018 (2)	0.018 (2)	0.000 (2)	0.0049 (19)	−0.0018 (19)
C26	0.016 (2)	0.020 (3)	0.018 (2)	0.003 (2)	0.006 (2)	−0.002 (2)
C27	0.023 (3)	0.020 (3)	0.020 (3)	0.001 (2)	0.011 (2)	−0.001 (2)
C28	0.018 (3)	0.018 (3)	0.019 (2)	−0.001 (2)	0.006 (2)	−0.004 (2)
C29	0.025 (3)	0.021 (3)	0.014 (2)	−0.002 (2)	0.002 (2)	−0.0034 (19)
C30	0.021 (3)	0.020 (3)	0.016 (2)	−0.003 (2)	0.0017 (19)	−0.0031 (19)
C31	0.022 (3)	0.020 (3)	0.015 (2)	0.000 (2)	−0.004 (2)	−0.0013 (19)
C32	0.015 (2)	0.024 (3)	0.016 (2)	0.001 (2)	−0.0064 (19)	0.000 (2)
C33	0.016 (2)	0.025 (3)	0.021 (3)	0.002 (2)	−0.003 (2)	0.003 (2)
C34	0.014 (2)	0.019 (3)	0.024 (3)	0.004 (2)	−0.004 (2)	−0.001 (2)
C35	0.016 (3)	0.021 (3)	0.029 (3)	0.006 (2)	0.003 (2)	0.002 (2)
C36	0.017 (3)	0.023 (3)	0.026 (3)	0.007 (2)	0.009 (2)	0.001 (2)
C37	0.021 (3)	0.021 (3)	0.019 (2)	0.005 (2)	0.008 (2)	0.000 (2)
C38	0.022 (3)	0.025 (3)	0.014 (2)	0.003 (2)	0.008 (2)	−0.005 (2)
C39	0.021 (3)	0.020 (3)	0.012 (2)	0.001 (2)	0.0030 (19)	−0.0052 (19)
C40	0.022 (3)	0.024 (3)	0.013 (2)	0.000 (2)	0.0018 (19)	0.001 (2)
C41	0.016 (2)	0.015 (2)	0.020 (2)	−0.0055 (19)	0.0000 (19)	−0.0047 (19)
C42	0.015 (2)	0.021 (3)	0.016 (2)	0.004 (2)	−0.0040 (19)	0.000 (2)
C43	0.019 (2)	0.016 (2)	0.021 (3)	0.003 (2)	0.004 (2)	0.006 (2)
C44	0.020 (3)	0.012 (2)	0.021 (2)	0.0046 (19)	0.006 (2)	0.0026 (19)
C45	0.013 (2)	0.015 (2)	0.019 (2)	0.0034 (19)	0.0004 (19)	−0.0023 (19)
C46	0.016 (2)	0.015 (2)	0.026 (3)	0.0050 (19)	0.006 (2)	−0.004 (2)
C47	0.023 (3)	0.011 (2)	0.024 (3)	0.003 (2)	0.008 (2)	−0.0053 (19)
C48	0.019 (3)	0.019 (3)	0.024 (3)	0.003 (2)	0.008 (2)	−0.003 (2)
C49	0.021 (3)	0.017 (3)	0.023 (3)	−0.001 (2)	0.003 (2)	−0.005 (2)
C50	0.019 (3)	0.019 (3)	0.016 (2)	−0.002 (2)	−0.001 (2)	−0.0043 (19)
C51	0.024 (3)	0.020 (3)	0.016 (2)	−0.004 (2)	0.000 (2)	−0.0047 (19)
C52	0.015 (2)	0.021 (3)	0.023 (3)	0.000 (2)	−0.004 (2)	−0.002 (2)
C53	0.011 (2)	0.024 (3)	0.023 (3)	−0.001 (2)	0.000 (2)	−0.002 (2)
C54	0.013 (2)	0.025 (3)	0.022 (3)	0.002 (2)	−0.002 (2)	−0.001 (2)
C55	0.007 (2)	0.028 (3)	0.030 (3)	0.002 (2)	0.008 (2)	−0.007 (2)
C56	0.017 (3)	0.026 (3)	0.023 (3)	0.001 (2)	0.010 (2)	0.001 (2)
C57	0.018 (3)	0.029 (3)	0.019 (3)	0.001 (2)	0.006 (2)	0.003 (2)
C58	0.023 (3)	0.019 (3)	0.015 (2)	−0.001 (2)	0.004 (2)	0.0016 (19)
C59	0.025 (3)	0.018 (3)	0.014 (2)	0.004 (2)	0.005 (2)	0.0008 (19)
C60	0.020 (3)	0.018 (2)	0.019 (2)	0.001 (2)	0.003 (2)	0.0041 (19)
C61	0.028 (3)	0.009 (2)	0.021 (2)	−0.003 (2)	0.003 (2)	0.0041 (19)
C62	0.020 (3)	0.010 (2)	0.030 (3)	0.0002 (19)	0.008 (2)	0.003 (2)
C63	0.022 (3)	0.013 (2)	0.022 (3)	0.0024 (19)	0.005 (2)	0.0035 (19)
C64	0.024 (3)	0.007 (2)	0.022 (3)	−0.0038 (19)	0.002 (2)	−0.0027 (18)
C65	0.019 (3)	0.012 (2)	0.028 (3)	0.0016 (19)	0.003 (2)	0.000 (2)
C66	0.017 (2)	0.021 (3)	0.027 (3)	−0.009 (2)	0.003 (2)	−0.003 (2)
C67	0.016 (2)	0.016 (3)	0.027 (3)	−0.003 (2)	0.000 (2)	−0.006 (2)
C68	0.012 (2)	0.022 (3)	0.029 (3)	−0.0038 (19)	0.006 (2)	0.004 (2)
C69	0.019 (3)	0.017 (2)	0.026 (3)	−0.001 (2)	0.006 (2)	0.004 (2)
C70	0.021 (3)	0.010 (2)	0.027 (3)	−0.0011 (19)	0.007 (2)	0.0016 (19)
C71	0.020 (3)	0.025 (3)	0.023 (3)	−0.001 (2)	0.006 (2)	−0.002 (2)
C72	0.025 (3)	0.017 (3)	0.029 (3)	0.001 (2)	0.002 (2)	−0.001 (2)
C73	0.032 (3)	0.014 (3)	0.028 (3)	−0.005 (2)	0.005 (2)	0.001 (2)
C74	0.025 (3)	0.018 (3)	0.033 (3)	0.004 (2)	0.005 (2)	−0.003 (2)
C75	0.024 (3)	0.025 (3)	0.020 (3)	0.004 (2)	0.004 (2)	0.001 (2)
C76	0.023 (3)	0.020 (3)	0.025 (3)	0.000 (2)	0.002 (2)	−0.001 (2)
C77	0.023 (3)	0.023 (3)	0.028 (3)	0.001 (2)	0.003 (2)	0.007 (2)
C78	0.025 (3)	0.025 (3)	0.036 (3)	−0.001 (2)	0.006 (2)	0.003 (2)
C79	0.017 (3)	0.022 (3)	0.040 (3)	−0.002 (2)	−0.002 (2)	0.000 (2)
C80	0.021 (3)	0.026 (3)	0.029 (3)	0.000 (2)	0.001 (2)	−0.006 (2)
C81	0.028 (3)	0.028 (3)	0.028 (3)	0.003 (2)	0.005 (2)	−0.003 (2)
C82	0.024 (3)	0.024 (3)	0.030 (3)	0.001 (2)	−0.003 (2)	0.001 (2)
C94	0.100 (6)	0.058 (5)	0.052 (4)	0.007 (4)	−0.007 (4)	0.003 (4)
C93	0.091 (5)	0.063 (5)	0.056 (5)	0.004 (4)	0.000 (4)	−0.014 (4)
C92	0.069 (5)	0.084 (5)	0.034 (4)	0.012 (4)	0.012 (3)	−0.002 (4)
C91	0.047 (4)	0.069 (5)	0.064 (5)	0.007 (4)	0.029 (4)	0.028 (4)
C90	0.068 (5)	0.041 (4)	0.090 (6)	−0.012 (4)	0.039 (4)	−0.001 (4)
C89	0.078 (5)	0.064 (5)	0.059 (5)	−0.017 (4)	0.012 (4)	−0.014 (4)
C88	0.038 (3)	0.058 (4)	0.041 (4)	−0.014 (3)	0.006 (3)	−0.001 (3)
C87	0.061 (4)	0.035 (3)	0.037 (3)	−0.018 (3)	0.005 (3)	−0.002 (3)
C86	0.052 (4)	0.050 (4)	0.032 (3)	0.000 (3)	0.019 (3)	0.002 (3)
C85	0.034 (3)	0.055 (4)	0.034 (3)	−0.009 (3)	0.014 (3)	−0.002 (3)
C84	0.056 (4)	0.043 (4)	0.041 (3)	−0.012 (3)	0.011 (3)	−0.002 (3)
C83	0.045 (4)	0.049 (4)	0.037 (3)	−0.001 (3)	0.006 (3)	0.002 (3)
F711	0.0207 (15)	0.0356 (16)	0.0355 (16)	−0.0050 (12)	0.0030 (12)	−0.0121 (13)
F712	0.0273 (15)	0.0365 (17)	0.0335 (16)	−0.0046 (13)	0.0127 (12)	0.0012 (13)
F713	0.0206 (15)	0.0266 (16)	0.0443 (17)	0.0071 (12)	0.0048 (12)	−0.0040 (13)
F721	0.0500 (19)	0.0350 (17)	0.0247 (15)	−0.0040 (14)	0.0174 (13)	−0.0072 (13)
F722	0.0229 (16)	0.059 (2)	0.0343 (17)	−0.0055 (14)	0.0091 (13)	0.0083 (14)
F723	0.0525 (19)	0.0274 (16)	0.0403 (17)	0.0063 (14)	0.0241 (14)	0.0104 (13)
F731	0.066 (2)	0.047 (2)	0.0287 (17)	−0.0267 (16)	0.0086 (15)	0.0098 (14)
F732	0.0283 (18)	0.0401 (19)	0.100 (3)	−0.0115 (15)	0.0013 (17)	0.0268 (18)
F733	0.084 (2)	0.0225 (17)	0.066 (2)	−0.0214 (16)	0.0419 (19)	−0.0125 (15)
F741	0.104 (3)	0.0177 (16)	0.041 (2)	−0.0073 (16)	−0.0142 (18)	0.0100 (14)
F742	0.057 (2)	0.0209 (16)	0.095 (3)	−0.0044 (15)	0.0375 (19)	−0.0154 (16)
F743	0.0375 (18)	0.0234 (16)	0.063 (2)	−0.0017 (13)	−0.0050 (15)	−0.0027 (14)
F751	0.0412 (18)	0.0430 (18)	0.0288 (16)	−0.0014 (14)	0.0159 (14)	−0.0106 (13)
F752	0.058 (2)	0.0209 (16)	0.0314 (16)	−0.0043 (14)	0.0056 (14)	−0.0048 (12)
F753	0.0356 (17)	0.0432 (18)	0.0294 (16)	0.0092 (14)	−0.0092 (13)	−0.0177 (13)
F761	0.0322 (16)	0.0358 (17)	0.0276 (16)	−0.0089 (13)	−0.0041 (12)	0.0006 (12)
F762	0.0478 (18)	0.0288 (16)	0.0268 (15)	0.0066 (14)	−0.0070 (13)	0.0033 (13)
F763	0.0329 (17)	0.058 (2)	0.0184 (15)	0.0019 (14)	0.0038 (13)	−0.0025 (13)
F771	0.056 (2)	0.0224 (16)	0.0394 (17)	0.0151 (14)	0.0119 (14)	0.0105 (13)
F772	0.0469 (19)	0.0352 (17)	0.0271 (16)	−0.0101 (14)	−0.0097 (14)	0.0096 (13)
F773	0.0361 (18)	0.0438 (18)	0.0433 (18)	0.0032 (14)	0.0126 (14)	0.0228 (14)
F781	0.0393 (18)	0.0299 (17)	0.073 (2)	0.0068 (14)	0.0217 (16)	0.0240 (15)
F782	0.053 (2)	0.075 (2)	0.068 (2)	−0.0459 (19)	−0.0223 (18)	0.0374 (19)
F783	0.115 (3)	0.0304 (19)	0.086 (3)	−0.0065 (18)	0.081 (2)	0.0016 (17)
F791	0.0351 (18)	0.0249 (17)	0.084 (2)	−0.0068 (14)	0.0016 (16)	−0.0231 (16)
F792	0.068 (2)	0.0422 (19)	0.073 (2)	−0.0349 (17)	0.0432 (19)	−0.0251 (17)
F793	0.057 (2)	0.047 (2)	0.067 (2)	−0.0298 (17)	−0.0379 (18)	0.0142 (17)
F801	0.0481 (18)	0.0197 (15)	0.0386 (17)	0.0024 (14)	0.0037 (14)	−0.0089 (13)
F802	0.0536 (19)	0.0334 (17)	0.0240 (16)	−0.0065 (14)	0.0088 (14)	−0.0091 (13)
F803	0.0302 (17)	0.0441 (18)	0.0489 (19)	−0.0097 (14)	0.0028 (14)	−0.0270 (14)
F811	0.0393 (18)	0.0322 (17)	0.0374 (17)	0.0178 (13)	0.0039 (13)	0.0080 (14)
F812	0.0376 (17)	0.0352 (17)	0.0405 (18)	0.0141 (13)	0.0008 (14)	−0.0113 (14)
F813	0.0232 (16)	0.0348 (18)	0.067 (2)	0.0068 (13)	0.0130 (14)	0.0006 (15)
F821	0.0358 (17)	0.0347 (17)	0.0438 (18)	−0.0028 (14)	0.0021 (14)	0.0196 (14)
F822	0.0426 (18)	0.0375 (17)	0.0246 (16)	0.0047 (14)	−0.0102 (13)	0.0053 (13)
F823	0.0415 (18)	0.0305 (17)	0.0384 (17)	0.0174 (14)	0.0076 (14)	0.0058 (13)

Geometric parameters (Å, º) top

C1—C2	1.507 (6)	C47—C63	1.448 (6)
C1—C9	1.537 (6)	C48—C49	1.537 (6)
C1—C73	1.537 (6)	C49—C80	1.523 (6)
C1—C6	1.552 (6)	C49—C50	1.530 (6)
C2—C3	1.354 (6)	C49—C64	1.554 (6)
C2—C12	1.488 (6)	C50—C51	1.366 (6)
C3—C15	1.451 (6)	C51—C52	1.443 (6)
C3—C4	1.548 (6)	C51—C66	1.554 (6)
C4—C17	1.519 (6)	C52—C53	1.414 (6)
C4—C5	1.534 (6)	C53—C54	1.400 (6)
C4—C74	1.553 (6)	C53—C67	1.436 (6)
C5—C6	1.371 (6)	C54—C55	1.425 (6)
C5—C20	1.427 (6)	C55—C56	1.394 (6)
C6—C7	1.397 (6)	C56—C68	1.431 (6)
C7—C22	1.375 (6)	C56—C57	1.438 (6)
C7—C8	1.467 (6)	C57—C58	1.410 (6)
C8—C9	1.338 (6)	C58—C59	1.383 (6)
C8—C25	1.509 (6)	C58—C69	1.558 (6)
C9—C10	1.515 (6)	C59—C60	1.512 (6)
C10—C11	1.528 (6)	C60—C77	1.530 (6)
C10—C72	1.534 (6)	C60—C61	1.563 (6)
C10—C27	1.535 (6)	C61—C70	1.388 (6)
C11—C29	1.399 (6)	C61—C62	1.400 (6)
C11—C12	1.424 (6)	C62—C63	1.384 (6)
C12—C13	1.386 (6)	C63—C64	1.405 (6)
C13—C31	1.417 (6)	C64—C65	1.381 (6)
C13—C14	1.531 (6)	C65—C70	1.435 (6)
C14—C15	1.501 (6)	C65—C66	1.536 (6)
C14—C82	1.527 (6)	C66—C67	1.526 (6)
C14—C33	1.528 (6)	C66—C79	1.551 (6)
C15—C16	1.351 (6)	C67—C68	1.359 (6)
C16—C17	1.450 (6)	C68—C69	1.520 (6)
C16—C35	1.510 (6)	C69—C70	1.524 (6)
C17—C18	1.350 (6)	C69—C78	1.538 (6)
C18—C37	1.451 (6)	C71—F712	1.336 (5)
C18—C19	1.514 (6)	C71—F713	1.339 (5)
C19—C20	1.525 (6)	C71—F711	1.341 (5)
C19—C75	1.530 (6)	C72—F722	1.325 (5)
C19—C39	1.555 (6)	C72—F721	1.333 (5)
C20—C21	1.394 (6)	C72—F723	1.335 (5)
C21—C22	1.407 (6)	C73—F731	1.305 (5)
C21—C41	1.549 (6)	C73—F732	1.308 (5)
C22—C23	1.465 (6)	C73—F733	1.337 (5)
C23—C24	1.370 (6)	C74—F741	1.312 (5)
C23—C42	1.415 (6)	C74—F743	1.316 (5)
C24—C45	1.413 (6)	C74—F742	1.338 (5)
C24—C25	1.558 (6)	C75—F753	1.324 (5)
C25—C71	1.517 (6)	C75—F752	1.334 (5)
C25—C26	1.528 (6)	C75—F751	1.336 (5)
C26—C27	1.366 (6)	C76—F761	1.332 (5)
C26—C46	1.435 (6)	C76—F763	1.336 (5)
C27—C28	1.422 (6)	C76—F762	1.344 (5)
C28—C48	1.364 (6)	C77—F773	1.324 (5)
C28—C29	1.455 (6)	C77—F772	1.336 (5)
C29—C30	1.416 (6)	C77—F771	1.338 (5)
C30—C31	1.416 (6)	C78—F781	1.305 (5)
C30—C50	1.445 (6)	C78—F783	1.310 (5)
C31—C32	1.432 (6)	C78—F782	1.322 (5)
C32—C52	1.384 (6)	C79—F791	1.313 (5)
C32—C33	1.437 (6)	C79—F792	1.317 (5)
C33—C34	1.365 (6)	C79—F793	1.320 (5)
C34—C54	1.441 (6)	C80—F803	1.330 (5)
C34—C35	1.542 (6)	C80—F801	1.333 (5)
C35—C81	1.516 (6)	C80—F802	1.339 (5)
C35—C36	1.546 (6)	C81—F811	1.327 (5)
C36—C37	1.373 (6)	C81—F813	1.336 (5)
C36—C55	1.434 (6)	C81—F812	1.342 (5)
C37—C38	1.434 (6)	C82—F823	1.330 (5)
C38—C57	1.390 (6)	C82—F822	1.336 (5)
C38—C39	1.409 (6)	C82—F821	1.336 (5)
C39—C40	1.387 (6)	C94—C89	1.370 (8)
C40—C59	1.443 (6)	C94—C93	1.371 (8)
C40—C41	1.540 (6)	C93—C92	1.351 (8)
C41—C42	1.533 (6)	C92—C91	1.373 (8)
C41—C76	1.541 (6)	C91—C90	1.375 (8)
C42—C43	1.370 (6)	C90—C89	1.381 (9)
C43—C44	1.409 (6)	C88—C83	1.371 (7)
C43—C60	1.531 (6)	C88—C87	1.383 (7)
C44—C45	1.395 (6)	C87—C86	1.373 (7)
C44—C62	1.449 (6)	C86—C85	1.371 (7)
C45—C46	1.442 (6)	C85—C84	1.375 (7)
C46—C47	1.391 (6)	C84—C83	1.381 (7)
C47—C48	1.426 (6)

C2—C1—C9	114.1 (3)	C28—C48—C47	118.6 (4)
C2—C1—C73	111.9 (3)	C28—C48—C49	124.0 (4)
C9—C1—C73	109.8 (3)	C47—C48—C49	109.7 (4)
C2—C1—C6	109.1 (3)	C80—C49—C50	111.4 (4)
C9—C1—C6	100.4 (3)	C80—C49—C48	108.8 (3)
C73—C1—C6	111.0 (3)	C50—C49—C48	112.1 (3)
C3—C2—C12	118.0 (4)	C80—C49—C64	114.8 (4)
C3—C2—C1	118.8 (4)	C50—C49—C64	108.7 (3)
C12—C2—C1	119.8 (4)	C48—C49—C64	100.6 (3)
C2—C3—C15	123.0 (4)	C51—C50—C30	120.0 (4)
C2—C3—C4	125.7 (4)	C51—C50—C49	117.7 (4)
C15—C3—C4	107.2 (4)	C30—C50—C49	119.8 (4)
C17—C4—C5	111.1 (3)	C50—C51—C52	120.7 (4)
C17—C4—C3	100.1 (3)	C50—C51—C66	125.5 (4)
C5—C4—C3	109.1 (3)	C52—C51—C66	108.7 (4)
C17—C4—C74	108.8 (3)	C32—C52—C53	119.5 (4)
C5—C4—C74	114.1 (4)	C32—C52—C51	120.7 (4)
C3—C4—C74	112.8 (3)	C53—C52—C51	109.5 (4)
C6—C5—C20	119.3 (4)	C54—C53—C52	119.1 (4)
C6—C5—C4	116.7 (4)	C54—C53—C67	121.7 (4)
C20—C5—C4	121.3 (4)	C52—C53—C67	108.9 (4)
C5—C6—C7	121.2 (4)	C53—C54—C55	118.2 (4)
C5—C6—C1	126.2 (4)	C53—C54—C34	120.9 (4)
C7—C6—C1	107.9 (4)	C55—C54—C34	109.4 (4)
C22—C7—C6	120.2 (4)	C56—C55—C54	119.4 (4)
C22—C7—C8	121.8 (4)	C56—C55—C36	120.2 (4)
C6—C7—C8	109.4 (4)	C54—C55—C36	109.4 (4)
C9—C8—C7	109.3 (4)	C55—C56—C68	121.6 (4)
C9—C8—C25	126.1 (4)	C55—C56—C57	119.4 (4)
C7—C8—C25	121.2 (4)	C68—C56—C57	107.7 (4)
C8—C9—C10	122.9 (4)	C38—C57—C58	120.7 (4)
C8—C9—C1	111.0 (4)	C38—C57—C56	119.8 (4)
C10—C9—C1	123.0 (4)	C58—C57—C56	110.3 (4)
C9—C10—C11	108.9 (3)	C59—C58—C57	119.9 (4)
C9—C10—C72	115.8 (4)	C59—C58—C69	126.4 (4)
C11—C10—C72	110.3 (3)	C57—C58—C69	108.5 (4)
C9—C10—C27	109.0 (3)	C58—C59—C40	119.7 (4)
C11—C10—C27	101.0 (3)	C58—C59—C60	116.4 (4)
C72—C10—C27	110.8 (3)	C40—C59—C60	122.2 (4)
C29—C11—C12	121.8 (4)	C59—C60—C77	111.7 (3)
C29—C11—C10	109.7 (4)	C59—C60—C43	111.4 (3)
C12—C11—C10	124.6 (4)	C77—C60—C43	109.3 (3)
C13—C12—C11	115.1 (4)	C59—C60—C61	109.6 (3)
C13—C12—C2	119.7 (4)	C77—C60—C61	114.4 (3)
C11—C12—C2	120.1 (4)	C43—C60—C61	99.8 (3)
C12—C13—C31	121.6 (4)	C70—C61—C62	120.6 (4)
C12—C13—C14	123.6 (4)	C70—C61—C60	124.8 (4)
C31—C13—C14	109.2 (4)	C62—C61—C60	109.0 (4)
C15—C14—C82	112.1 (4)	C63—C62—C61	120.4 (4)
C15—C14—C33	108.3 (4)	C63—C62—C44	120.3 (4)
C82—C14—C33	115.3 (4)	C61—C62—C44	110.2 (4)
C15—C14—C13	108.3 (3)	C62—C63—C64	119.9 (4)
C82—C14—C13	110.3 (4)	C62—C63—C47	119.9 (4)
C33—C14—C13	101.9 (3)	C64—C63—C47	110.7 (4)
C16—C15—C3	111.1 (4)	C65—C64—C63	120.4 (4)
C16—C15—C14	124.4 (4)	C65—C64—C49	125.6 (4)
C3—C15—C14	121.3 (4)	C63—C64—C49	108.6 (4)
C15—C16—C17	109.2 (4)	C64—C65—C70	119.8 (4)
C15—C16—C35	124.7 (4)	C64—C65—C66	116.7 (4)
C17—C16—C35	122.1 (4)	C70—C65—C66	121.9 (4)
C18—C17—C16	121.4 (4)	C67—C66—C65	110.8 (3)
C18—C17—C4	124.2 (4)	C67—C66—C79	111.4 (4)
C16—C17—C4	109.0 (4)	C65—C66—C79	111.8 (4)
C17—C18—C37	118.4 (4)	C67—C66—C51	100.1 (3)
C17—C18—C19	123.1 (4)	C65—C66—C51	108.8 (3)
C37—C18—C19	110.9 (4)	C79—C66—C51	113.3 (4)
C18—C19—C20	111.9 (3)	C68—C67—C53	119.7 (4)
C18—C19—C75	110.5 (3)	C68—C67—C66	123.2 (4)
C20—C19—C75	110.3 (3)	C53—C67—C66	110.1 (4)
C18—C19—C39	100.2 (3)	C67—C68—C56	119.3 (4)
C20—C19—C39	109.1 (3)	C67—C68—C69	124.6 (4)
C75—C19—C39	114.5 (3)	C56—C68—C69	110.1 (4)
C21—C20—C5	119.2 (4)	C68—C69—C70	110.7 (3)
C21—C20—C19	116.9 (4)	C68—C69—C78	109.3 (3)
C5—C20—C19	122.1 (4)	C70—C69—C78	112.8 (4)
C20—C21—C22	120.2 (4)	C68—C69—C58	100.4 (3)
C20—C21—C41	125.9 (4)	C70—C69—C58	108.4 (3)
C22—C21—C41	108.9 (4)	C78—C69—C58	114.4 (4)
C7—C22—C21	119.8 (4)	C61—C70—C65	118.9 (4)
C7—C22—C23	119.4 (4)	C61—C70—C69	117.2 (4)
C21—C22—C23	109.9 (4)	C65—C70—C69	122.0 (4)
C24—C23—C42	121.0 (4)	F712—C71—F713	107.2 (3)
C24—C23—C22	120.7 (4)	F712—C71—F711	106.8 (3)
C42—C23—C22	107.4 (4)	F713—C71—F711	107.2 (3)
C23—C24—C45	119.5 (4)	F712—C71—C25	112.0 (3)
C23—C24—C25	123.4 (4)	F713—C71—C25	111.8 (3)
C45—C24—C25	109.3 (3)	F711—C71—C25	111.6 (3)
C8—C25—C71	112.6 (3)	F722—C72—F721	107.2 (4)
C8—C25—C26	108.1 (3)	F722—C72—F723	107.9 (4)
C71—C25—C26	114.2 (3)	F721—C72—F723	105.9 (4)
C8—C25—C24	109.3 (3)	F722—C72—C10	112.6 (4)
C71—C25—C24	110.9 (3)	F721—C72—C10	111.0 (4)
C26—C25—C24	101.0 (3)	F723—C72—C10	111.9 (4)
C27—C26—C46	119.0 (4)	F731—C73—F732	109.1 (4)
C27—C26—C25	122.5 (4)	F731—C73—F733	105.6 (4)
C46—C26—C25	109.3 (3)	F732—C73—F733	105.5 (4)
C26—C27—C28	119.9 (4)	F731—C73—C1	112.7 (4)
C26—C27—C10	124.4 (4)	F732—C73—C1	112.4 (4)
C28—C27—C10	108.8 (4)	F733—C73—C1	111.0 (4)
C48—C28—C27	121.9 (4)	F741—C74—F743	109.2 (4)
C48—C28—C29	119.5 (4)	F741—C74—F742	105.3 (4)
C27—C28—C29	108.6 (4)	F743—C74—F742	104.5 (4)
C11—C29—C30	121.5 (4)	F741—C74—C4	111.9 (4)
C11—C29—C28	109.0 (4)	F743—C74—C4	113.5 (4)
C30—C29—C28	121.1 (4)	F742—C74—C4	111.8 (4)
C31—C30—C29	115.0 (4)	F753—C75—F752	107.4 (4)
C31—C30—C50	118.8 (4)	F753—C75—F751	107.4 (4)
C29—C30—C50	121.1 (4)	F752—C75—F751	106.9 (3)
C30—C31—C13	121.7 (4)	F753—C75—C19	113.5 (4)
C30—C31—C32	120.8 (4)	F752—C75—C19	109.9 (3)
C13—C31—C32	109.4 (4)	F751—C75—C19	111.5 (4)
C52—C32—C31	118.7 (4)	F761—C76—F763	107.5 (3)
C52—C32—C33	121.6 (4)	F761—C76—F762	105.9 (3)
C31—C32—C33	109.2 (4)	F763—C76—F762	106.0 (4)
C34—C33—C32	119.2 (4)	F761—C76—C41	111.4 (3)
C34—C33—C14	124.0 (4)	F763—C76—C41	113.3 (4)
C32—C33—C14	108.6 (4)	F762—C76—C41	112.3 (3)
C33—C34—C54	119.6 (4)	F773—C77—F772	106.9 (4)
C33—C34—C35	123.0 (4)	F773—C77—F771	107.2 (4)
C54—C34—C35	109.1 (4)	F772—C77—F771	106.7 (4)
C16—C35—C81	113.0 (4)	F773—C77—C60	113.4 (4)
C16—C35—C34	107.9 (3)	F772—C77—C60	110.9 (4)
C81—C35—C34	114.4 (4)	F771—C77—C60	111.4 (4)
C16—C35—C36	108.6 (3)	F781—C78—F783	108.0 (4)
C81—C35—C36	111.2 (4)	F781—C78—F782	105.3 (4)
C34—C35—C36	100.9 (3)	F783—C78—F782	106.7 (4)
C37—C36—C55	120.0 (4)	F781—C78—C69	114.3 (4)
C37—C36—C35	121.5 (4)	F783—C78—C69	111.2 (4)
C55—C36—C35	109.3 (4)	F782—C78—C69	110.9 (4)
C36—C37—C38	120.2 (4)	F791—C79—F792	106.7 (4)
C36—C37—C18	123.1 (4)	F791—C79—F793	106.6 (4)
C38—C37—C18	106.4 (4)	F792—C79—F793	106.7 (4)
C57—C38—C39	119.9 (4)	F791—C79—C66	113.4 (4)
C57—C38—C37	120.1 (4)	F792—C79—C66	112.2 (4)
C39—C38—C37	111.2 (4)	F793—C79—C66	110.9 (4)
C40—C39—C38	120.2 (4)	F803—C80—F801	107.3 (4)
C40—C39—C19	125.8 (4)	F803—C80—F802	106.5 (4)
C38—C39—C19	108.9 (4)	F801—C80—F802	106.9 (4)
C39—C40—C59	119.6 (4)	F803—C80—C49	113.5 (4)
C39—C40—C41	116.8 (4)	F801—C80—C49	111.7 (4)
C59—C40—C41	121.9 (4)	F802—C80—C49	110.5 (4)
C42—C41—C40	110.5 (3)	F811—C81—F813	107.3 (4)
C42—C41—C76	110.8 (3)	F811—C81—F812	107.2 (4)
C40—C41—C76	113.0 (3)	F813—C81—F812	107.2 (4)
C42—C41—C21	100.4 (3)	F811—C81—C35	113.0 (4)
C40—C41—C21	108.7 (3)	F813—C81—C35	111.6 (4)
C76—C41—C21	112.8 (3)	F812—C81—C35	110.4 (4)
C43—C42—C23	120.5 (4)	F823—C82—F822	106.8 (4)
C43—C42—C41	123.3 (4)	F823—C82—F821	107.6 (4)
C23—C42—C41	110.4 (4)	F822—C82—F821	107.5 (4)
C42—C43—C44	118.2 (4)	F823—C82—C14	112.6 (4)
C42—C43—C60	123.8 (4)	F822—C82—C14	111.4 (4)
C44—C43—C60	110.8 (4)	F821—C82—C14	110.8 (4)
C45—C44—C43	122.0 (4)	C89—C94—C93	121.0 (6)
C45—C44—C62	119.4 (4)	C92—C93—C94	119.5 (7)
C43—C44—C62	107.9 (4)	C93—C92—C91	120.4 (6)
C44—C45—C24	118.5 (4)	C92—C91—C90	120.6 (6)
C44—C45—C46	120.5 (4)	C91—C90—C89	118.8 (6)
C24—C45—C46	109.2 (4)	C94—C89—C90	119.7 (6)
C47—C46—C26	120.4 (4)	C83—C88—C87	119.9 (5)
C47—C46—C45	119.7 (4)	C86—C87—C88	119.9 (5)
C26—C46—C45	109.3 (4)	C85—C86—C87	120.1 (5)
C46—C47—C48	119.8 (4)	C86—C85—C84	120.2 (5)
C46—C47—C63	120.2 (4)	C85—C84—C83	119.9 (5)
C48—C47—C63	107.7 (4)	C88—C83—C84	120.0 (6)

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1,4,10,14,19,25,35,41,49,60,66,69-Dodeca­kis(trifluoro­meth­yl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodeca­hydro­(C70-D5h(6))[5,6]fullerene benzene disolvate

Supporting information

Key indicators

checkCIF/PLATON results

1,4,10,14,19,25,35,41,49,60,66,69-Dodecakis(trifluoromethyl)- 1,4,10,14,19,25,35,41,49,60,66,69-dodecahydro(C₇₀-D_5h(6))[5,6]fullerene benzene disolvate