1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44,48,58-decahydro­(C₆₀–I_h)[5,6]fullerene benzene hemisolvate

The title compound, C₇₀F₃₀·0.5C₆H₆, which crystallizes with one half-mol­ecule of benzene in the asymmetric unit, is one of four isomers of C₆₀(CF₃)₁₀. The benzene mol­ecule is disposed about a center of inversion. The fullerene mol­ecule has an idealized C₆₀–I_h core, with the ten CF₃ groups arranged in an asymmetric para-para-para-meta-para-meta-para-meta-para (p³mpmpmp) ribbon of edge-sharing C₆(CF₃)₂ hexa­gons. There are no cage Csp³–Csp³ bonds. There are intra­molecular F...F contacts between pairs of neighboring CF₃ groups, ranging from 2.565 (1) to 2.727 (1) Å.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.045
• wR factor = 0.130
• Data-to-parameter ratio = 23.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT761_ALERT_1_A CIF Contains no X-H Bonds ......................          ?

Author Response: This is a fluorinated fullerene compound, which naturally contains no hydrogen atoms.

PLAT762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles ..........          ?

Author Response: This is a fluorinated fullerene compound, which naturally contains no hydrogen atoms.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.03
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  C7     in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C8     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  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  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 .          ?
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  C35    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  C40    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C41    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  C49    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C50    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C51    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  C59    in Main Residue .          ?
PLAT320_ALERT_2_C Check Hybridisation of  C60    in Main Residue .          ?
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C12    ...       1.36 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  C7     -   C8     ...       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  C24    -   C25    ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C28    -   C29    ...       1.35 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C30    -   C31    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C34    -   C35    ...       1.36 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C38    -   C39    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C41    -   C42    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C43    -   C57    ...       1.38 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C49    -   C59    ...       1.37 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C50    -   C51    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C53    -   C54    ...       1.38 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      68.00 A   3  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C70 F30
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              C6 H6

   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  60 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 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.

Author Response: Each author has made a unique and important contribution to this study. We ask that each author be listed as given.

   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

Data collection: APEX2 (Bruker, 2006); cell refinement: APEX2; data reduction: APEX2; 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.

1,6,11,16,18,26,36,44,48,58-Decakis(trifluoromethyl)-1,6,11,16,18,26,36,44, 48,58-decahydro(C₆₀—I_h)[5,6]fullerene benzene hemisolvate

Crystal data

C70F30·0.5C6H6	Z = 2
Mr = 1449.75	F(000) = 1422
Triclinic, P1	Dx = 1.938 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.0290 (15) Å	Cell parameters from 999 reflections
b = 13.7614 (18) Å	θ = 1.7–26.4°
c = 16.443 (2) Å	µ = 0.19 mm^−1
α = 87.785 (6)°	T = 100 K
β = 85.082 (7)°	Plate, orange
γ = 88.850 (6)°	0.37 × 0.22 × 0.04 mm
V = 2484.2 (6) Å^3

Data collection

Bruker Kappa-APEXII diffractometer	21894 independent reflections
Radiation source: fine-focus sealed tube	16852 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
φ and ω scans	θmax = 35.2°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −16→17
Tmin = 0.933, Tmax = 0.992	k = −22→22
53487 measured reflections	l = −26→26

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.130	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0675P)^2 + 1.8907P] where P = (Fo^2 + 2Fc^2)/3
21894 reflections	(Δ/σ)max = 0.001
928 parameters	Δρmax = 0.65 e Å^−3
0 restraints	Δρmin = −0.32 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
C1	−0.37935 (9)	0.59961 (7)	0.17046 (6)	0.01155 (16)
C2	−0.25280 (10)	0.63293 (7)	0.13704 (6)	0.01189 (16)
C3	−0.16664 (9)	0.60495 (7)	0.19425 (6)	0.01146 (16)
C4	−0.23584 (10)	0.56775 (7)	0.26886 (6)	0.01167 (16)
C5	−0.35720 (10)	0.57099 (7)	0.26016 (6)	0.01166 (16)
C6	−0.45278 (9)	0.58111 (7)	0.33162 (6)	0.01177 (16)
C7	−0.53592 (9)	0.66916 (7)	0.31468 (6)	0.01159 (16)
C8	−0.54709 (9)	0.71077 (7)	0.23811 (6)	0.01099 (16)
C9	−0.46558 (9)	0.68590 (7)	0.16658 (6)	0.01104 (16)
C10	−0.45084 (9)	0.76343 (7)	0.11360 (6)	0.01125 (16)
C11	−0.33627 (10)	0.77903 (7)	0.05600 (6)	0.01195 (16)
C12	−0.23377 (10)	0.71271 (7)	0.08599 (6)	0.01180 (16)
C13	−0.12588 (9)	0.76816 (7)	0.09083 (6)	0.01173 (16)
C14	−0.03853 (9)	0.73718 (7)	0.14376 (6)	0.01169 (16)
C15	−0.05766 (9)	0.65188 (7)	0.19456 (6)	0.01175 (16)
C16	0.01307 (9)	0.65811 (7)	0.27068 (6)	0.01197 (16)
C17	−0.07164 (9)	0.63577 (7)	0.34633 (6)	0.01188 (16)
C18	−0.17867 (10)	0.56378 (7)	0.34893 (6)	0.01200 (17)
C19	−0.26885 (10)	0.60816 (7)	0.41373 (6)	0.01201 (17)
C20	−0.39191 (10)	0.61612 (7)	0.40590 (6)	0.01245 (17)
C21	−0.45845 (10)	0.69782 (8)	0.43913 (6)	0.01276 (17)
C22	−0.54709 (9)	0.72991 (7)	0.38307 (6)	0.01215 (17)
C23	−0.57581 (9)	0.82874 (7)	0.37248 (6)	0.01232 (17)
C24	−0.59779 (9)	0.86891 (7)	0.29367 (6)	0.01182 (16)
C25	−0.58405 (9)	0.81042 (7)	0.22768 (6)	0.01134 (16)
C26	−0.53951 (9)	0.84636 (7)	0.14137 (6)	0.01153 (16)
C27	−0.47101 (9)	0.93913 (7)	0.14787 (6)	0.01162 (16)
C28	−0.34858 (9)	0.95195 (7)	0.10717 (6)	0.01140 (16)
C29	−0.28339 (9)	0.87916 (7)	0.07012 (6)	0.01160 (16)
C30	−0.15271 (9)	0.86991 (8)	0.07979 (6)	0.01199 (16)
C31	−0.09240 (9)	0.93808 (7)	0.11965 (6)	0.01186 (16)
C32	−0.00657 (9)	0.90656 (7)	0.17588 (6)	0.01159 (16)
C33	0.02234 (9)	0.80762 (7)	0.18706 (6)	0.01176 (16)
C34	0.04335 (9)	0.76720 (7)	0.26683 (6)	0.01169 (16)
C35	0.03090 (9)	0.82507 (7)	0.33267 (6)	0.01174 (16)
C36	−0.01767 (10)	0.78798 (7)	0.41823 (6)	0.01190 (16)
C37	−0.08770 (10)	0.69523 (7)	0.41032 (6)	0.01208 (17)
C38	−0.20849 (10)	0.68035 (7)	0.45425 (6)	0.01226 (17)
C39	−0.27264 (10)	0.75691 (8)	0.49079 (6)	0.01299 (17)
C40	−0.40061 (10)	0.76658 (8)	0.48235 (6)	0.01308 (17)
C41	−0.42906 (10)	0.86946 (8)	0.46999 (6)	0.01348 (17)
C42	−0.51402 (10)	0.89949 (8)	0.41606 (6)	0.01294 (17)
C43	−0.49519 (10)	0.98538 (7)	0.36443 (6)	0.01279 (17)
C44	−0.56758 (10)	0.97816 (7)	0.28897 (7)	0.01260 (17)
C45	−0.48200 (9)	0.99778 (7)	0.21335 (6)	0.01186 (16)
C46	−0.36756 (10)	1.05251 (7)	0.21476 (6)	0.01242 (17)
C47	−0.28915 (9)	1.02580 (7)	0.15075 (6)	0.01187 (16)
C48	−0.15237 (9)	1.03438 (7)	0.14659 (6)	0.01207 (17)
C49	−0.11394 (10)	1.03941 (7)	0.23386 (6)	0.01230 (17)
C50	−0.01981 (9)	0.96754 (7)	0.24523 (6)	0.01181 (16)
C51	−0.00361 (9)	0.92616 (7)	0.32231 (6)	0.01190 (16)
C52	−0.08620 (10)	0.95348 (7)	0.39040 (6)	0.01210 (17)
C53	−0.10603 (10)	0.87079 (7)	0.44499 (6)	0.01232 (17)
C54	−0.22016 (10)	0.85478 (8)	0.48350 (6)	0.01315 (17)
C55	−0.31861 (10)	0.92277 (8)	0.47107 (6)	0.01329 (17)
C56	−0.29939 (10)	1.00427 (7)	0.41848 (6)	0.01332 (17)
C57	−0.38981 (10)	1.03691 (7)	0.36557 (6)	0.01268 (17)
C58	−0.32749 (10)	1.09422 (7)	0.29160 (7)	0.01303 (17)
C59	−0.19298 (10)	1.06502 (7)	0.29863 (6)	0.01229 (17)
C60	−0.18063 (10)	1.02028 (7)	0.37771 (6)	0.01273 (17)
C61	−0.10302 (10)	1.11879 (8)	0.09020 (7)	0.01586 (19)
C62	−0.34790 (11)	1.20441 (8)	0.29991 (8)	0.01686 (19)
C63	−0.68301 (10)	1.04252 (8)	0.29641 (7)	0.01584 (19)
C64	−0.64445 (10)	0.85672 (8)	0.08597 (7)	0.01447 (18)
C65	−0.35142 (11)	0.76754 (9)	−0.03588 (7)	0.01637 (19)
C66	−0.42289 (11)	0.51413 (8)	0.12261 (7)	0.01542 (18)
C67	−0.52964 (10)	0.49004 (8)	0.35372 (7)	0.01502 (18)
C68	−0.13990 (11)	0.45902 (8)	0.37427 (7)	0.01570 (19)
C69	0.12937 (10)	0.59446 (8)	0.26268 (7)	0.01542 (18)
C70	0.08205 (10)	0.77587 (8)	0.47751 (7)	0.01470 (18)
F611	−0.12264 (7)	1.10384 (6)	0.01238 (4)	0.02016 (14)
F612	0.01756 (7)	1.12692 (6)	0.09327 (5)	0.02278 (16)
F613	−0.15465 (8)	1.20375 (5)	0.10997 (5)	0.02631 (17)
F621	−0.32929 (9)	1.22942 (6)	0.37577 (5)	0.02787 (18)
F622	−0.27183 (8)	1.25535 (5)	0.24865 (6)	0.02785 (18)
F623	−0.46049 (8)	1.23170 (6)	0.28581 (7)	0.03029 (19)
F631	−0.75864 (7)	1.01145 (6)	0.36027 (5)	0.02003 (14)
F632	−0.74462 (7)	1.04103 (7)	0.23047 (5)	0.02538 (16)
F633	−0.65804 (8)	1.13469 (6)	0.30930 (7)	0.0302 (2)
F641	−0.70267 (7)	0.77295 (5)	0.08249 (5)	0.02229 (15)
F642	−0.60373 (7)	0.88337 (6)	0.00971 (5)	0.02454 (16)
F643	−0.72605 (7)	0.92352 (6)	0.11250 (5)	0.02520 (16)
F651	−0.39245 (9)	0.84917 (6)	−0.07067 (5)	0.02772 (18)
F652	−0.24432 (8)	0.74730 (8)	−0.07631 (5)	0.0320 (2)
F653	−0.42748 (10)	0.69747 (7)	−0.04828 (5)	0.0348 (2)
F661	−0.39716 (8)	0.52995 (6)	0.04246 (5)	0.02230 (15)
F662	−0.54293 (7)	0.50237 (6)	0.13540 (5)	0.02257 (15)
F663	−0.36784 (9)	0.43096 (5)	0.14344 (6)	0.02732 (18)
F671	−0.46090 (7)	0.41377 (5)	0.37325 (6)	0.02387 (16)
F672	−0.59335 (7)	0.46582 (5)	0.29251 (5)	0.02159 (15)
F673	−0.60951 (7)	0.50628 (5)	0.41828 (5)	0.02113 (15)
F681	−0.05688 (8)	0.46048 (5)	0.42875 (6)	0.02636 (18)
F682	−0.23494 (7)	0.40963 (5)	0.40853 (5)	0.02280 (16)
F683	−0.09300 (8)	0.40978 (5)	0.31060 (5)	0.02614 (17)
F691	0.20238 (7)	0.62308 (6)	0.19699 (5)	0.02132 (14)
F692	0.10452 (7)	0.50128 (5)	0.25428 (6)	0.02419 (16)
F693	0.19252 (7)	0.60050 (6)	0.32783 (5)	0.02460 (16)
F701	0.14372 (7)	0.85903 (5)	0.47943 (5)	0.02146 (15)
F702	0.03390 (7)	0.75472 (6)	0.55350 (4)	0.02171 (15)
F703	0.16242 (7)	0.70626 (6)	0.45619 (5)	0.02028 (14)
C71	−0.00769 (19)	1.58104 (13)	−0.05190 (13)	0.0425 (4)
H1	−0.0132	1.6366	−0.0877	0.051*
C72	−0.10159 (19)	1.51457 (13)	−0.04294 (12)	0.0413 (4)
H2	−0.1715	1.5247	−0.0724	0.050*
C73	−0.09317 (19)	1.43364 (13)	0.00893 (13)	0.0426 (4)
H3	−0.1572	1.3881	0.0149	0.051*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0118 (4)	0.0111 (4)	0.0123 (4)	−0.0010 (3)	−0.0033 (3)	−0.0023 (3)
C2	0.0124 (4)	0.0120 (4)	0.0116 (4)	0.0002 (3)	−0.0016 (3)	−0.0038 (3)
C3	0.0114 (4)	0.0107 (4)	0.0125 (4)	0.0009 (3)	−0.0020 (3)	−0.0026 (3)
C4	0.0129 (4)	0.0092 (4)	0.0132 (4)	0.0002 (3)	−0.0030 (3)	−0.0008 (3)
C5	0.0135 (4)	0.0097 (4)	0.0121 (4)	−0.0012 (3)	−0.0028 (3)	−0.0010 (3)
C6	0.0120 (4)	0.0105 (4)	0.0130 (4)	−0.0022 (3)	−0.0022 (3)	0.0010 (3)
C7	0.0104 (4)	0.0118 (4)	0.0126 (4)	−0.0019 (3)	−0.0010 (3)	0.0002 (3)
C8	0.0091 (4)	0.0116 (4)	0.0124 (4)	−0.0017 (3)	−0.0017 (3)	0.0000 (3)
C9	0.0107 (4)	0.0115 (4)	0.0115 (4)	−0.0012 (3)	−0.0029 (3)	−0.0013 (3)
C10	0.0109 (4)	0.0129 (4)	0.0103 (4)	−0.0002 (3)	−0.0024 (3)	−0.0009 (3)
C11	0.0129 (4)	0.0143 (4)	0.0089 (4)	−0.0010 (3)	−0.0020 (3)	−0.0008 (3)
C12	0.0125 (4)	0.0140 (4)	0.0091 (4)	0.0000 (3)	−0.0010 (3)	−0.0032 (3)
C13	0.0112 (4)	0.0151 (4)	0.0089 (4)	−0.0004 (3)	0.0003 (3)	−0.0021 (3)
C14	0.0100 (4)	0.0141 (4)	0.0108 (4)	0.0006 (3)	0.0010 (3)	−0.0023 (3)
C15	0.0108 (4)	0.0119 (4)	0.0127 (4)	0.0013 (3)	−0.0012 (3)	−0.0032 (3)
C16	0.0104 (4)	0.0122 (4)	0.0136 (4)	0.0006 (3)	−0.0023 (3)	−0.0018 (3)
C17	0.0117 (4)	0.0107 (4)	0.0135 (4)	−0.0001 (3)	−0.0033 (3)	0.0006 (3)
C18	0.0126 (4)	0.0100 (4)	0.0138 (4)	−0.0008 (3)	−0.0038 (3)	0.0000 (3)
C19	0.0141 (4)	0.0115 (4)	0.0105 (4)	−0.0019 (3)	−0.0025 (3)	0.0017 (3)
C20	0.0147 (4)	0.0117 (4)	0.0108 (4)	−0.0025 (3)	−0.0009 (3)	0.0020 (3)
C21	0.0138 (4)	0.0140 (4)	0.0101 (4)	−0.0022 (3)	0.0012 (3)	0.0019 (3)
C22	0.0112 (4)	0.0134 (4)	0.0114 (4)	−0.0021 (3)	0.0011 (3)	0.0006 (3)
C23	0.0101 (4)	0.0138 (4)	0.0126 (4)	−0.0006 (3)	0.0018 (3)	−0.0005 (3)
C24	0.0092 (4)	0.0124 (4)	0.0135 (4)	−0.0004 (3)	0.0003 (3)	0.0000 (3)
C25	0.0090 (4)	0.0123 (4)	0.0126 (4)	−0.0008 (3)	−0.0010 (3)	0.0008 (3)
C26	0.0103 (4)	0.0124 (4)	0.0121 (4)	−0.0008 (3)	−0.0025 (3)	0.0011 (3)
C27	0.0106 (4)	0.0115 (4)	0.0128 (4)	−0.0004 (3)	−0.0024 (3)	0.0017 (3)
C28	0.0113 (4)	0.0126 (4)	0.0102 (4)	−0.0013 (3)	−0.0018 (3)	0.0022 (3)
C29	0.0125 (4)	0.0139 (4)	0.0084 (4)	−0.0018 (3)	−0.0011 (3)	0.0013 (3)
C30	0.0113 (4)	0.0150 (4)	0.0095 (4)	−0.0013 (3)	0.0000 (3)	0.0005 (3)
C31	0.0108 (4)	0.0138 (4)	0.0106 (4)	−0.0012 (3)	0.0012 (3)	0.0008 (3)
C32	0.0088 (4)	0.0138 (4)	0.0119 (4)	−0.0019 (3)	0.0006 (3)	0.0001 (3)
C33	0.0090 (4)	0.0142 (4)	0.0121 (4)	−0.0005 (3)	0.0000 (3)	−0.0013 (3)
C34	0.0097 (4)	0.0126 (4)	0.0129 (4)	−0.0005 (3)	−0.0018 (3)	−0.0012 (3)
C35	0.0098 (4)	0.0129 (4)	0.0128 (4)	−0.0012 (3)	−0.0027 (3)	−0.0005 (3)
C36	0.0126 (4)	0.0123 (4)	0.0113 (4)	−0.0015 (3)	−0.0036 (3)	−0.0007 (3)
C37	0.0120 (4)	0.0127 (4)	0.0121 (4)	−0.0004 (3)	−0.0042 (3)	0.0008 (3)
C38	0.0136 (4)	0.0135 (4)	0.0098 (4)	−0.0013 (3)	−0.0028 (3)	0.0018 (3)
C39	0.0155 (4)	0.0149 (4)	0.0086 (4)	−0.0016 (3)	−0.0015 (3)	0.0001 (3)
C40	0.0154 (4)	0.0149 (4)	0.0086 (4)	−0.0014 (3)	0.0008 (3)	−0.0003 (3)
C41	0.0138 (4)	0.0160 (4)	0.0103 (4)	−0.0004 (3)	0.0018 (3)	−0.0016 (3)
C42	0.0122 (4)	0.0143 (4)	0.0118 (4)	−0.0002 (3)	0.0024 (3)	−0.0023 (3)
C43	0.0133 (4)	0.0120 (4)	0.0129 (4)	0.0006 (3)	0.0010 (3)	−0.0034 (3)
C44	0.0108 (4)	0.0117 (4)	0.0151 (4)	0.0009 (3)	−0.0001 (3)	−0.0012 (3)
C45	0.0116 (4)	0.0108 (4)	0.0131 (4)	0.0001 (3)	−0.0010 (3)	0.0009 (3)
C46	0.0119 (4)	0.0109 (4)	0.0144 (4)	−0.0008 (3)	−0.0012 (3)	0.0009 (3)
C47	0.0120 (4)	0.0113 (4)	0.0122 (4)	−0.0008 (3)	−0.0014 (3)	0.0017 (3)
C48	0.0116 (4)	0.0120 (4)	0.0126 (4)	−0.0023 (3)	−0.0010 (3)	0.0017 (3)
C49	0.0122 (4)	0.0111 (4)	0.0137 (4)	−0.0022 (3)	−0.0021 (3)	0.0006 (3)
C50	0.0105 (4)	0.0119 (4)	0.0132 (4)	−0.0025 (3)	−0.0013 (3)	0.0001 (3)
C51	0.0106 (4)	0.0123 (4)	0.0132 (4)	−0.0028 (3)	−0.0028 (3)	−0.0012 (3)
C52	0.0133 (4)	0.0117 (4)	0.0117 (4)	−0.0025 (3)	−0.0023 (3)	−0.0026 (3)
C53	0.0145 (4)	0.0127 (4)	0.0103 (4)	−0.0011 (3)	−0.0037 (3)	−0.0023 (3)
C54	0.0158 (4)	0.0153 (4)	0.0087 (4)	−0.0014 (3)	−0.0017 (3)	−0.0026 (3)
C55	0.0157 (4)	0.0143 (4)	0.0100 (4)	−0.0007 (3)	0.0001 (3)	−0.0039 (3)
C56	0.0149 (4)	0.0124 (4)	0.0128 (4)	−0.0004 (3)	−0.0002 (3)	−0.0040 (3)
C57	0.0139 (4)	0.0109 (4)	0.0133 (4)	0.0003 (3)	0.0002 (3)	−0.0036 (3)
C58	0.0135 (4)	0.0097 (4)	0.0161 (4)	−0.0004 (3)	−0.0012 (3)	−0.0016 (3)
C59	0.0131 (4)	0.0097 (4)	0.0144 (4)	−0.0015 (3)	−0.0022 (3)	−0.0017 (3)
C60	0.0145 (4)	0.0111 (4)	0.0132 (4)	−0.0016 (3)	−0.0027 (3)	−0.0036 (3)
C61	0.0151 (5)	0.0160 (4)	0.0164 (4)	−0.0040 (3)	−0.0018 (4)	0.0034 (4)
C62	0.0167 (5)	0.0113 (4)	0.0228 (5)	0.0006 (3)	−0.0024 (4)	−0.0020 (4)
C63	0.0127 (4)	0.0148 (4)	0.0199 (5)	0.0014 (3)	−0.0006 (4)	−0.0013 (4)
C64	0.0127 (4)	0.0158 (4)	0.0153 (4)	−0.0014 (3)	−0.0042 (3)	0.0016 (3)
C65	0.0184 (5)	0.0202 (5)	0.0110 (4)	−0.0011 (4)	−0.0032 (3)	−0.0016 (4)
C66	0.0169 (5)	0.0135 (4)	0.0167 (4)	−0.0015 (3)	−0.0043 (4)	−0.0038 (3)
C67	0.0155 (5)	0.0118 (4)	0.0180 (5)	−0.0030 (3)	−0.0037 (4)	0.0021 (3)
C68	0.0167 (5)	0.0116 (4)	0.0196 (5)	−0.0005 (3)	−0.0068 (4)	0.0016 (4)
C69	0.0133 (4)	0.0143 (4)	0.0190 (5)	0.0021 (3)	−0.0036 (4)	−0.0015 (4)
C70	0.0155 (5)	0.0157 (4)	0.0137 (4)	−0.0018 (3)	−0.0053 (3)	−0.0005 (3)
F611	0.0202 (3)	0.0261 (3)	0.0141 (3)	−0.0048 (3)	−0.0033 (2)	0.0059 (3)
F612	0.0159 (3)	0.0300 (4)	0.0224 (3)	−0.0112 (3)	−0.0029 (3)	0.0074 (3)
F613	0.0344 (4)	0.0133 (3)	0.0295 (4)	−0.0011 (3)	0.0051 (3)	0.0043 (3)
F621	0.0437 (5)	0.0151 (3)	0.0261 (4)	0.0005 (3)	−0.0075 (4)	−0.0085 (3)
F622	0.0324 (4)	0.0126 (3)	0.0367 (5)	−0.0030 (3)	0.0064 (4)	0.0032 (3)
F623	0.0204 (4)	0.0155 (3)	0.0568 (6)	0.0051 (3)	−0.0124 (4)	−0.0073 (3)
F631	0.0137 (3)	0.0262 (3)	0.0194 (3)	0.0029 (3)	0.0032 (2)	−0.0032 (3)
F632	0.0191 (4)	0.0366 (4)	0.0203 (3)	0.0117 (3)	−0.0043 (3)	−0.0006 (3)
F633	0.0189 (4)	0.0129 (3)	0.0584 (6)	0.0028 (3)	0.0002 (4)	−0.0060 (3)
F641	0.0214 (4)	0.0189 (3)	0.0286 (4)	−0.0068 (3)	−0.0135 (3)	0.0033 (3)
F642	0.0219 (4)	0.0359 (4)	0.0158 (3)	−0.0035 (3)	−0.0065 (3)	0.0102 (3)
F643	0.0166 (3)	0.0275 (4)	0.0331 (4)	0.0083 (3)	−0.0107 (3)	−0.0075 (3)
F651	0.0412 (5)	0.0282 (4)	0.0145 (3)	0.0076 (3)	−0.0094 (3)	0.0015 (3)
F652	0.0260 (4)	0.0578 (6)	0.0115 (3)	0.0103 (4)	0.0009 (3)	−0.0051 (3)
F653	0.0512 (6)	0.0389 (5)	0.0166 (3)	−0.0250 (4)	−0.0107 (4)	−0.0019 (3)
F661	0.0263 (4)	0.0273 (4)	0.0143 (3)	−0.0071 (3)	−0.0027 (3)	−0.0074 (3)
F662	0.0179 (3)	0.0258 (4)	0.0250 (4)	−0.0089 (3)	−0.0027 (3)	−0.0076 (3)
F663	0.0377 (5)	0.0126 (3)	0.0343 (4)	0.0037 (3)	−0.0164 (4)	−0.0075 (3)
F671	0.0216 (4)	0.0119 (3)	0.0383 (4)	−0.0015 (3)	−0.0070 (3)	0.0068 (3)
F672	0.0226 (4)	0.0207 (3)	0.0227 (3)	−0.0100 (3)	−0.0077 (3)	0.0010 (3)
F673	0.0205 (3)	0.0214 (3)	0.0204 (3)	−0.0068 (3)	0.0040 (3)	0.0032 (3)
F681	0.0287 (4)	0.0160 (3)	0.0375 (4)	−0.0022 (3)	−0.0227 (4)	0.0056 (3)
F682	0.0208 (4)	0.0142 (3)	0.0334 (4)	−0.0035 (3)	−0.0051 (3)	0.0078 (3)
F683	0.0336 (4)	0.0142 (3)	0.0302 (4)	0.0060 (3)	−0.0008 (3)	−0.0029 (3)
F691	0.0144 (3)	0.0239 (3)	0.0248 (4)	0.0033 (3)	0.0031 (3)	−0.0012 (3)
F692	0.0215 (4)	0.0126 (3)	0.0386 (5)	0.0034 (3)	−0.0031 (3)	−0.0040 (3)
F693	0.0175 (3)	0.0331 (4)	0.0247 (4)	0.0085 (3)	−0.0099 (3)	−0.0056 (3)
F701	0.0231 (4)	0.0195 (3)	0.0238 (4)	−0.0070 (3)	−0.0118 (3)	−0.0009 (3)
F702	0.0241 (4)	0.0289 (4)	0.0125 (3)	−0.0013 (3)	−0.0052 (3)	0.0029 (3)
F703	0.0177 (3)	0.0220 (3)	0.0221 (3)	0.0043 (3)	−0.0080 (3)	−0.0012 (3)
C71	0.0505 (11)	0.0282 (7)	0.0461 (10)	0.0036 (7)	0.0137 (8)	−0.0059 (7)
C72	0.0436 (10)	0.0365 (8)	0.0428 (9)	0.0055 (7)	0.0057 (8)	−0.0143 (7)
C73	0.0445 (10)	0.0283 (7)	0.0525 (11)	−0.0039 (7)	0.0163 (8)	−0.0132 (7)

Geometric parameters (Å, º)

C1—C9	1.5093 (15)	C37—C38	1.4741 (15)
C1—C2	1.5281 (15)	C38—C39	1.3847 (16)
C1—C66	1.5467 (15)	C39—C40	1.4331 (16)
C1—C5	1.5502 (14)	C39—C54	1.4732 (15)
C2—C12	1.3644 (14)	C40—C41	1.4543 (15)
C2—C3	1.4307 (15)	C41—C42	1.3907 (16)
C3—C15	1.3763 (14)	C41—C55	1.4363 (15)
C3—C4	1.4685 (14)	C42—C43	1.4362 (14)
C4—C5	1.3579 (15)	C43—C57	1.3755 (15)
C4—C18	1.5065 (15)	C43—C44	1.5393 (16)
C5—C6	1.5185 (15)	C44—C45	1.5142 (15)
C6—C7	1.5362 (15)	C44—C63	1.5351 (16)
C6—C20	1.5407 (15)	C45—C46	1.4850 (15)
C6—C67	1.5414 (14)	C46—C47	1.3608 (15)
C7—C8	1.3771 (14)	C46—C58	1.5110 (16)
C7—C22	1.4223 (15)	C47—C48	1.5110 (15)
C8—C25	1.4309 (14)	C48—C49	1.5351 (15)
C8—C9	1.4650 (15)	C48—C61	1.5365 (14)
C9—C10	1.3544 (14)	C49—C59	1.3697 (15)
C10—C11	1.5264 (15)	C49—C50	1.4383 (15)
C10—C26	1.5447 (15)	C50—C51	1.3934 (14)
C11—C29	1.5404 (15)	C51—C52	1.4383 (15)
C11—C12	1.5406 (15)	C52—C60	1.3991 (15)
C11—C65	1.5485 (15)	C52—C53	1.4303 (14)
C12—C13	1.4360 (15)	C53—C54	1.3775 (15)
C13—C14	1.4021 (15)	C54—C55	1.4417 (16)
C13—C30	1.4332 (15)	C55—C56	1.3979 (15)
C14—C15	1.4228 (14)	C56—C57	1.4330 (16)
C14—C33	1.4349 (15)	C56—C60	1.4363 (15)
C15—C16	1.5365 (15)	C57—C58	1.5421 (15)
C16—C17	1.5157 (15)	C58—C62	1.5382 (15)
C16—C69	1.5378 (16)	C58—C59	1.5419 (15)
C16—C34	1.5422 (14)	C59—C60	1.4331 (15)
C17—C37	1.3553 (15)	C61—F613	1.3297 (15)
C17—C18	1.5529 (14)	C61—F611	1.3403 (14)
C18—C19	1.5303 (16)	C61—F612	1.3423 (14)
C18—C68	1.5472 (14)	C62—F623	1.3268 (14)
C19—C20	1.3761 (15)	C62—F622	1.3276 (14)
C19—C38	1.4240 (15)	C62—F621	1.3403 (15)
C20—C21	1.4306 (16)	C63—F632	1.3290 (14)
C21—C40	1.4004 (15)	C63—F633	1.3320 (14)
C21—C22	1.4513 (15)	C63—F631	1.3456 (13)
C22—C23	1.3979 (15)	C64—F643	1.3327 (14)
C23—C24	1.4270 (15)	C64—F642	1.3352 (13)
C23—C42	1.4459 (15)	C64—F641	1.3364 (13)
C24—C25	1.3722 (15)	C65—F653	1.3236 (14)
C24—C44	1.5440 (14)	C65—F651	1.3298 (14)
C25—C26	1.5284 (14)	C65—F652	1.3347 (15)
C26—C27	1.5083 (14)	C66—F663	1.3317 (14)
C26—C64	1.5343 (15)	C66—F661	1.3345 (14)
C27—C45	1.3662 (15)	C66—F662	1.3346 (14)
C27—C28	1.4655 (15)	C67—F671	1.3278 (13)
C28—C29	1.3546 (15)	C67—F672	1.3322 (14)
C28—C47	1.4625 (15)	C67—F673	1.3427 (14)
C29—C30	1.4660 (15)	C68—F683	1.3307 (15)
C30—C31	1.3781 (15)	C68—F682	1.3326 (13)
C31—C32	1.4289 (15)	C68—F681	1.3357 (13)
C31—C48	1.5330 (15)	C69—F692	1.3315 (13)
C32—C33	1.4009 (15)	C69—F693	1.3330 (14)
C32—C50	1.4374 (15)	C69—F691	1.3419 (14)
C33—C34	1.4402 (14)	C70—F703	1.3285 (14)
C34—C35	1.3646 (15)	C70—F702	1.3388 (13)
C35—C51	1.4424 (15)	C70—F701	1.3458 (13)
C35—C36	1.5339 (14)	C71—C73^i	1.376 (3)
C36—C37	1.5206 (14)	C71—C72	1.390 (3)
C36—C70	1.5334 (15)	C72—C73	1.383 (3)
C36—C53	1.5370 (15)	C73—C71^i	1.375 (3)
C9—C1—C2	108.00 (8)	C40—C39—C54	108.16 (9)
C9—C1—C66	111.23 (8)	C21—C40—C39	119.66 (10)
C2—C1—C66	111.73 (9)	C21—C40—C41	119.68 (10)
C9—C1—C5	110.88 (9)	C39—C40—C41	107.83 (9)
C2—C1—C5	101.18 (8)	C42—C41—C55	119.27 (9)
C66—C1—C5	113.31 (8)	C42—C41—C40	120.24 (10)
C12—C2—C3	120.56 (9)	C55—C41—C40	108.32 (9)
C12—C2—C1	123.20 (9)	C41—C42—C43	120.87 (10)
C3—C2—C1	109.33 (8)	C41—C42—C23	120.34 (10)
C15—C3—C2	121.28 (9)	C43—C42—C23	108.77 (9)
C15—C3—C4	123.22 (9)	C57—C43—C42	119.99 (10)
C2—C3—C4	107.27 (9)	C57—C43—C44	124.34 (9)
C5—C4—C3	110.85 (9)	C42—C43—C44	109.37 (9)
C5—C4—C18	125.54 (10)	C45—C44—C63	115.49 (9)
C3—C4—C18	120.05 (9)	C45—C44—C43	108.32 (8)
C4—C5—C6	123.02 (9)	C63—C44—C43	111.06 (9)
C4—C5—C1	109.78 (9)	C45—C44—C24	108.25 (8)
C6—C5—C1	123.85 (9)	C63—C44—C24	111.85 (8)
C5—C6—C7	109.18 (8)	C43—C44—C24	100.82 (8)
C5—C6—C20	109.26 (8)	C27—C45—C46	108.59 (9)
C7—C6—C20	100.33 (8)	C27—C45—C44	123.71 (9)
C5—C6—C67	115.22 (9)	C46—C45—C44	122.81 (9)
C7—C6—C67	110.21 (9)	C47—C46—C45	108.79 (9)
C20—C6—C67	111.60 (8)	C47—C46—C58	123.65 (10)
C8—C7—C22	118.67 (9)	C45—C46—C58	122.79 (9)
C8—C7—C6	123.93 (9)	C46—C47—C28	107.71 (9)
C22—C7—C6	110.15 (9)	C46—C47—C48	124.98 (10)
C7—C8—C25	121.13 (10)	C28—C47—C48	122.32 (9)
C7—C8—C9	122.75 (9)	C47—C48—C31	109.50 (8)
C25—C8—C9	107.74 (8)	C47—C48—C49	108.66 (8)
C10—C9—C8	110.76 (9)	C31—C48—C49	101.44 (8)
C10—C9—C1	125.22 (9)	C47—C48—C61	113.55 (9)
C8—C9—C1	120.45 (9)	C31—C48—C61	110.20 (9)
C9—C10—C11	123.24 (9)	C49—C48—C61	112.79 (9)
C9—C10—C26	109.65 (9)	C59—C49—C50	120.08 (9)
C11—C10—C26	123.69 (8)	C59—C49—C48	122.79 (10)
C10—C11—C29	109.36 (8)	C50—C49—C48	108.84 (9)
C10—C11—C12	108.50 (8)	C51—C50—C32	118.76 (9)
C29—C11—C12	99.66 (8)	C51—C50—C49	121.04 (10)
C10—C11—C65	115.68 (9)	C32—C50—C49	109.39 (9)
C29—C11—C65	110.44 (8)	C50—C51—C52	118.82 (10)
C12—C11—C65	112.00 (9)	C50—C51—C35	121.13 (10)
C2—C12—C13	118.82 (9)	C52—C51—C35	109.28 (9)
C2—C12—C11	124.14 (9)	C60—C52—C53	120.68 (10)
C13—C12—C11	109.91 (9)	C60—C52—C51	119.44 (9)
C14—C13—C30	119.76 (9)	C53—C52—C51	108.95 (9)
C14—C13—C12	120.26 (9)	C54—C53—C52	119.82 (10)
C30—C13—C12	110.15 (9)	C54—C53—C36	123.01 (9)
C13—C14—C15	120.20 (9)	C52—C53—C36	109.52 (9)
C13—C14—C33	119.67 (9)	C53—C54—C55	120.24 (9)
C15—C14—C33	109.17 (9)	C53—C54—C39	121.47 (10)
C3—C15—C14	118.41 (9)	C55—C54—C39	107.08 (9)
C3—C15—C16	123.66 (9)	C56—C55—C41	119.30 (10)
C14—C15—C16	109.81 (9)	C56—C55—C54	120.15 (10)
C17—C16—C15	109.24 (8)	C41—C55—C54	108.62 (9)
C17—C16—C69	114.80 (9)	C55—C56—C57	120.93 (10)
C15—C16—C69	110.70 (9)	C55—C56—C60	119.52 (10)
C17—C16—C34	109.21 (8)	C57—C56—C60	109.18 (9)
C15—C16—C34	100.65 (8)	C43—C57—C56	119.56 (9)
C69—C16—C34	111.30 (8)	C43—C57—C58	124.80 (10)
C37—C17—C16	123.44 (9)	C56—C57—C58	109.08 (9)
C37—C17—C18	109.96 (9)	C46—C58—C62	115.81 (9)
C16—C17—C18	123.79 (9)	C46—C58—C59	108.33 (9)
C4—C18—C19	108.34 (9)	C62—C58—C59	111.28 (9)
C4—C18—C68	112.05 (9)	C46—C58—C57	108.15 (8)
C19—C18—C68	111.65 (9)	C62—C58—C57	111.17 (9)
C4—C18—C17	110.69 (8)	C59—C58—C57	101.02 (8)
C19—C18—C17	101.37 (8)	C49—C59—C60	119.57 (10)
C68—C18—C17	112.21 (9)	C49—C59—C58	124.05 (10)
C20—C19—C38	120.45 (10)	C60—C59—C58	109.13 (9)
C20—C19—C18	123.07 (9)	C52—C60—C59	120.95 (10)
C38—C19—C18	108.84 (9)	C52—C60—C56	119.56 (9)
C19—C20—C21	119.11 (10)	C59—C60—C56	109.27 (9)
C19—C20—C6	123.63 (10)	F613—C61—F611	107.64 (9)
C21—C20—C6	109.68 (9)	F613—C61—F612	107.67 (9)
C40—C21—C20	120.62 (10)	F611—C61—F612	107.27 (9)
C40—C21—C22	119.65 (9)	F613—C61—C48	112.42 (10)
C20—C21—C22	108.62 (9)	F611—C61—C48	110.76 (9)
C23—C22—C7	120.07 (9)	F612—C61—C48	110.85 (9)
C23—C22—C21	120.49 (10)	F623—C62—F622	107.85 (10)
C7—C22—C21	108.63 (9)	F623—C62—F621	107.80 (10)
C22—C23—C24	120.45 (10)	F622—C62—F621	107.39 (10)
C22—C23—C42	119.57 (10)	F623—C62—C58	111.74 (9)
C24—C23—C42	109.15 (9)	F622—C62—C58	111.90 (10)
C25—C24—C23	119.12 (9)	F621—C62—C58	109.97 (9)
C25—C24—C44	123.50 (9)	F632—C63—F633	108.15 (10)
C23—C24—C44	109.48 (9)	F632—C63—F631	107.02 (9)
C24—C25—C8	120.12 (9)	F633—C63—F631	106.71 (10)
C24—C25—C26	123.88 (9)	F632—C63—C44	112.37 (10)
C8—C25—C26	108.53 (9)	F633—C63—C44	111.95 (9)
C27—C26—C25	108.09 (8)	F631—C63—C44	110.35 (9)
C27—C26—C64	113.73 (8)	F643—C64—F642	107.57 (9)
C25—C26—C64	111.57 (8)	F643—C64—F641	107.61 (9)
C27—C26—C10	110.26 (8)	F642—C64—F641	107.37 (9)
C25—C26—C10	101.68 (8)	F643—C64—C26	111.47 (9)
C64—C26—C10	110.82 (9)	F642—C64—C26	111.09 (9)
C45—C27—C28	107.51 (9)	F641—C64—C26	111.52 (8)
C45—C27—C26	125.21 (9)	F653—C65—F651	107.71 (10)
C28—C27—C26	121.29 (9)	F653—C65—F652	108.17 (11)
C29—C28—C47	121.11 (9)	F651—C65—F652	106.11 (10)
C29—C28—C27	123.20 (9)	F653—C65—C11	112.24 (9)
C47—C28—C27	107.34 (9)	F651—C65—C11	111.80 (10)
C28—C29—C30	119.15 (9)	F652—C65—C11	110.54 (9)
C28—C29—C11	123.51 (9)	F663—C66—F661	107.39 (10)
C30—C29—C11	110.32 (9)	F663—C66—F662	108.28 (9)
C31—C30—C13	120.85 (10)	F661—C66—F662	107.31 (9)
C31—C30—C29	121.70 (10)	F663—C66—C1	111.24 (9)
C13—C30—C29	106.86 (9)	F661—C66—C1	110.53 (9)
C30—C31—C32	119.48 (9)	F662—C66—C1	111.88 (9)
C30—C31—C48	122.55 (9)	F671—C67—F672	107.93 (9)
C32—C31—C48	109.66 (9)	F671—C67—F673	107.47 (9)
C33—C32—C31	120.70 (9)	F672—C67—F673	107.29 (9)
C33—C32—C50	119.62 (9)	F671—C67—C6	111.74 (9)
C31—C32—C50	108.78 (9)	F672—C67—C6	111.90 (9)
C32—C33—C14	119.43 (9)	F673—C67—C6	110.30 (9)
C32—C33—C34	120.67 (9)	F683—C68—F682	107.48 (9)
C14—C33—C34	108.94 (9)	F683—C68—F681	108.26 (10)
C35—C34—C33	119.70 (9)	F682—C68—F681	107.70 (9)
C35—C34—C16	123.94 (9)	F683—C68—C18	111.91 (9)
C33—C34—C16	109.02 (9)	F682—C68—C18	110.79 (9)
C34—C35—C51	120.04 (9)	F681—C68—C18	110.55 (9)
C34—C35—C36	122.96 (9)	F692—C69—F693	108.07 (9)
C51—C35—C36	108.88 (9)	F692—C69—F691	107.33 (10)
C37—C36—C70	113.05 (8)	F693—C69—F691	107.39 (9)
C37—C36—C35	108.76 (8)	F692—C69—C16	111.81 (9)
C70—C36—C35	112.96 (9)	F693—C69—C16	111.24 (9)
C37—C36—C53	109.95 (9)	F691—C69—C16	110.80 (9)
C70—C36—C53	109.95 (9)	F703—C70—F702	108.23 (9)
C35—C36—C53	101.57 (8)	F703—C70—F701	107.30 (9)
C17—C37—C38	110.22 (9)	F702—C70—F701	107.60 (9)
C17—C37—C36	124.80 (9)	F703—C70—C36	112.39 (9)
C38—C37—C36	121.35 (9)	F702—C70—C36	110.90 (9)
C39—C38—C19	121.15 (10)	F701—C70—C36	110.24 (8)
C39—C38—C37	120.88 (9)	C73^i—C71—C72	119.93 (18)
C19—C38—C37	108.06 (9)	C73—C72—C71	119.9 (2)
C38—C39—C40	118.83 (10)	C71^i—C73—C72	120.16 (18)
C38—C39—C54	119.16 (10)

Symmetry code: (i) −x, −y+3, −z.