1,6,11,18,24,27,52,55-Octa­kis(trifluoro­meth­yl)-1,6,11,18,24,27,52,55-octa­hydro­(C60-Ih)[5,6]fullerene

Kareev, I.E.; Shustova, N.B.; Newell, B.S.; Miller, S.M.; Anderson, O.P.; Strauss, S.H.; Boltalina, O.V.

doi:10.1107/S1600536806024561

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1,6,11,18,24,27,52,55-Octakis(trifluoromethyl)-1,6,11,18,24,27,52,55-octahydro(C₆₀-I_h)[5,6]fullerene

I. E. Kareev, N. B. Shustova, B. S. Newell, S. M. Miller, O. P. Anderson, S. H. Strauss and O. V. Boltalina

The title compound, C₆₈F₂₄, is one of five isomers of C₆₀(CF₃)₈. It has an idealized I_h C₆₀ core with the eight CF₃ groups arranged on an asymmetric para–para–para–meta–para (p³mp) ribbon of six edge-sharing C₆(CF₃)₂ hexagons plus an isolated p-C₆(CF₃)₂ hexagon. There are no cage Csp³–Csp³ bonds. There are intramolecular F

F contacts between pairs of neighboring CF₃ groups that range from 2.582 (3) to 2.647 (3) Å.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806024561/tk2058sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806024561/tk2058Isup2.hkl Contains datablock I

CCDC reference: 618335

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.004 Å
R factor = 0.052
wR factor = 0.123
Data-to-parameter ratio = 12.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C63

Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.680
            Test value =     -0.675
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -0.68 e/A   3
PLAT213_ALERT_2_C Atom F5      has ADP max/min Ratio .............       3.40 prolat
PLAT213_ALERT_2_C Atom F6      has ADP max/min Ratio .............       3.40 prolat
PLAT213_ALERT_2_C Atom F7      has ADP max/min Ratio .............       3.80 prolat
PLAT213_ALERT_2_C Atom F8      has ADP max/min Ratio .............       3.80 prolat
PLAT213_ALERT_2_C Atom F9      has ADP max/min Ratio .............       3.40 prolat
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C62
PLAT432_ALERT_2_C Short Inter X...Y Contact  F8     ..  C60     ..       2.93 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact  F24    ..  C33     ..       2.95 Ang.

Alert level G
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   EO
            From the CIF: _chemical_formula_sum:C68 F24

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 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
   0 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 top

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.

1,6,11,18,24,27,52,55-Octakis(trifluoromethyl)-1,6,11,18,24,27,52,55- octahydro(C₆₀—I_h)[5,6]fullerene top

Crystal data top

C₆₈F₂₄	F(000) = 2496
M_r = 1272.68	D_x = 2.029 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 999 reflections
a = 17.4108 (13) Å	θ = 1.2–28.3°
b = 9.7708 (8) Å	µ = 0.19 mm⁻¹
c = 24.5142 (18) Å	T = 100 K
β = 92.589 (4)°	Plate, red
V = 4166.0 (6) Å³	0.30 × 0.12 × 0.03 mm
Z = 4

Data collection top

Bruker Kappa-APEX-II diffractometer	10338 independent reflections
Radiation source: fine-focus sealed tube	6471 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.070
φ and ω scans	θ_max = 28.3°, θ_min = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −23→23
T_min = 0.945, T_max = 0.995	k = −13→12
64785 measured reflections	l = −32→32

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)] = 0.052	w = 1/[σ²(F_o²) + (0.0437P)² + 4.7196P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.123	(Δ/σ)_max = 0.001
S = 1.01	Δρ_max = 0.65 e Å⁻³
10338 reflections	Δρ_min = −0.68 e Å⁻³
830 parameters	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00067 (18)

Special details top

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

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

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

	x	y	z	U_iso*/U_eq
C1	0.22124 (14)	0.2746 (3)	0.24747 (10)	0.0127 (5)
C2	0.25629 (14)	0.1396 (3)	0.26847 (10)	0.0140 (5)
C3	0.33586 (14)	0.1603 (3)	0.28204 (10)	0.0146 (5)
C4	0.35119 (14)	0.3077 (3)	0.27928 (10)	0.0136 (5)
C5	0.28656 (14)	0.3764 (3)	0.26463 (10)	0.0126 (5)
C6	0.27245 (14)	0.5246 (3)	0.28036 (10)	0.0129 (5)
C7	0.19557 (14)	0.5335 (3)	0.30937 (10)	0.0129 (5)
C8	0.14030 (14)	0.4365 (3)	0.30563 (10)	0.0139 (5)
C9	0.15086 (14)	0.3035 (3)	0.27928 (10)	0.0139 (5)
C10	0.11050 (14)	0.2087 (3)	0.30659 (10)	0.0153 (5)
C11	0.13044 (14)	0.0582 (3)	0.30904 (10)	0.0151 (5)
C12	0.21583 (14)	0.0432 (3)	0.29604 (10)	0.0156 (5)
C13	0.25460 (15)	−0.0364 (3)	0.33760 (10)	0.0151 (5)
C14	0.33389 (15)	−0.0223 (3)	0.34837 (11)	0.0162 (6)
C15	0.37546 (14)	0.0785 (3)	0.31957 (10)	0.0152 (5)
C16	0.43262 (14)	0.1391 (3)	0.35817 (10)	0.0139 (5)
C17	0.45045 (13)	0.2758 (3)	0.35619 (10)	0.0137 (5)
C18	0.42179 (14)	0.3690 (3)	0.30883 (10)	0.0133 (5)
C19	0.39667 (14)	0.4957 (3)	0.34041 (10)	0.0130 (5)
C20	0.32964 (14)	0.5630 (3)	0.32804 (10)	0.0132 (5)
C21	0.28796 (14)	0.6234 (2)	0.37144 (10)	0.0128 (5)
C22	0.20720 (14)	0.6094 (3)	0.36087 (10)	0.0138 (5)
C23	0.15886 (14)	0.5927 (3)	0.40357 (10)	0.0145 (5)
C24	0.08359 (14)	0.5121 (3)	0.39750 (10)	0.0147 (5)
C25	0.08749 (14)	0.4150 (3)	0.34979 (10)	0.0136 (5)
C26	0.07019 (14)	0.2792 (3)	0.35093 (10)	0.0151 (5)
C27	0.04430 (14)	0.2055 (3)	0.40141 (11)	0.0171 (6)
C28	0.09398 (14)	0.0760 (3)	0.40960 (11)	0.0159 (6)
C29	0.13200 (15)	0.0113 (3)	0.36909 (11)	0.0169 (6)
C30	0.20374 (15)	−0.0557 (3)	0.38220 (11)	0.0163 (6)
C31	0.23379 (15)	−0.0626 (3)	0.43563 (11)	0.0158 (6)
C32	0.31579 (15)	−0.0456 (3)	0.44695 (11)	0.0156 (5)
C33	0.36464 (15)	−0.0261 (3)	0.40440 (11)	0.0163 (6)
C34	0.42548 (14)	0.0728 (3)	0.41021 (11)	0.0158 (6)
C35	0.43517 (14)	0.1468 (3)	0.45886 (10)	0.0144 (5)
C36	0.45202 (13)	0.2912 (3)	0.45677 (10)	0.0144 (5)
C37	0.45832 (13)	0.3531 (3)	0.40570 (10)	0.0128 (5)
C38	0.42546 (13)	0.4859 (3)	0.39647 (10)	0.0127 (5)
C39	0.38830 (14)	0.5497 (3)	0.43864 (10)	0.0130 (5)
C40	0.31746 (14)	0.6199 (3)	0.42581 (10)	0.0134 (5)
C41	0.26722 (14)	0.6038 (3)	0.46942 (10)	0.0133 (5)
C42	0.18964 (14)	0.5851 (3)	0.45796 (10)	0.0136 (5)
C43	0.14582 (14)	0.4827 (3)	0.48733 (10)	0.0144 (5)
C44	0.08733 (14)	0.4274 (3)	0.45061 (10)	0.0151 (6)
C45	0.07062 (14)	0.2898 (3)	0.45195 (10)	0.0152 (6)
C46	0.11155 (14)	0.2037 (3)	0.49026 (10)	0.0152 (6)
C47	0.12577 (14)	0.0740 (3)	0.46462 (11)	0.0159 (6)
C48	0.19369 (15)	0.0033 (3)	0.47825 (10)	0.0162 (6)
C49	0.25012 (15)	0.0605 (3)	0.51686 (10)	0.0158 (6)
C50	0.32691 (15)	0.0308 (3)	0.49711 (10)	0.0157 (5)
C51	0.38656 (14)	0.1224 (3)	0.50319 (10)	0.0144 (5)
C52	0.38170 (14)	0.2526 (3)	0.53866 (10)	0.0142 (5)
C53	0.41581 (14)	0.3605 (3)	0.50067 (10)	0.0137 (5)
C54	0.38474 (14)	0.4874 (3)	0.49199 (10)	0.0133 (5)
C55	0.31115 (14)	0.5381 (3)	0.51877 (10)	0.0141 (5)
C56	0.26694 (14)	0.4145 (3)	0.53781 (10)	0.0131 (5)
C57	0.18391 (14)	0.4005 (3)	0.52550 (10)	0.0151 (5)
C58	0.16573 (14)	0.2580 (3)	0.52780 (10)	0.0157 (6)
C59	0.23668 (14)	0.1862 (3)	0.54056 (10)	0.0145 (5)
C60	0.29781 (14)	0.2883 (3)	0.54635 (10)	0.0138 (5)
C61	0.48598 (14)	0.3959 (3)	0.26918 (11)	0.0166 (6)
C62	0.27434 (15)	0.6277 (3)	0.23282 (11)	0.0171 (6)
C63	0.20642 (15)	0.2736 (3)	0.18545 (11)	0.0181 (6)
C64	0.07957 (16)	−0.0344 (3)	0.27210 (11)	0.0217 (6)
C65	−0.04221 (15)	0.1744 (3)	0.40065 (11)	0.0213 (6)
C66	0.01591 (15)	0.6113 (3)	0.39374 (11)	0.0191 (6)
C67	0.32465 (15)	0.6428 (3)	0.56423 (10)	0.0169 (6)
C68	0.42757 (14)	0.2324 (3)	0.59262 (11)	0.0163 (6)
F1	0.46455 (9)	0.48379 (17)	0.23004 (6)	0.0229 (4)
F2	0.54855 (8)	0.44616 (18)	0.29523 (6)	0.0255 (4)
F3	0.50610 (9)	0.27971 (17)	0.24473 (7)	0.0265 (4)
F4	0.33392 (11)	0.6099 (2)	0.20285 (8)	0.0427 (5)
F5	0.21278 (11)	0.6183 (2)	0.20020 (8)	0.0552 (7)
F6	0.27690 (15)	0.75423 (18)	0.25125 (7)	0.0540 (6)
F7	0.16248 (16)	0.3742 (3)	0.16825 (8)	0.0771 (9)
F8	0.27068 (10)	0.2797 (3)	0.16012 (7)	0.0607 (7)
F9	0.17235 (14)	0.1612 (2)	0.16785 (7)	0.0571 (7)
F10	0.08222 (10)	0.00024 (19)	0.21986 (6)	0.0327 (4)
F11	0.10336 (10)	−0.16455 (17)	0.27600 (7)	0.0292 (4)
F12	0.00646 (9)	−0.03223 (19)	0.28504 (7)	0.0347 (4)
F13	−0.06549 (9)	0.1040 (2)	0.35714 (7)	0.0380 (5)
F14	−0.05876 (10)	0.1007 (2)	0.44434 (8)	0.0445 (5)
F15	−0.08411 (9)	0.28705 (19)	0.40206 (8)	0.0386 (5)
F16	−0.05163 (8)	0.54770 (17)	0.39481 (6)	0.0252 (4)
F17	0.01959 (9)	0.69977 (18)	0.43555 (7)	0.0288 (4)
F18	0.01618 (9)	0.68472 (17)	0.34767 (6)	0.0240 (4)
F19	0.36322 (9)	0.59083 (16)	0.60769 (6)	0.0231 (4)
F20	0.36551 (9)	0.75030 (16)	0.54698 (6)	0.0232 (4)
F21	0.25796 (9)	0.69190 (17)	0.58111 (6)	0.0268 (4)
F22	0.42282 (9)	0.33956 (16)	0.62591 (6)	0.0224 (4)
F23	0.40313 (9)	0.12192 (16)	0.61924 (6)	0.0230 (4)
F24	0.50244 (8)	0.21278 (16)	0.58395 (6)	0.0222 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0123 (12)	0.0145 (13)	0.0116 (12)	−0.0017 (10)	0.0014 (10)	−0.0012 (10)
C2	0.0182 (13)	0.0139 (13)	0.0101 (12)	0.0019 (11)	0.0023 (10)	−0.0048 (10)
C3	0.0146 (13)	0.0184 (14)	0.0114 (12)	0.0003 (11)	0.0060 (10)	−0.0030 (11)
C4	0.0141 (12)	0.0168 (14)	0.0104 (12)	−0.0016 (10)	0.0045 (10)	−0.0004 (10)
C5	0.0147 (12)	0.0156 (13)	0.0077 (12)	−0.0027 (10)	0.0043 (10)	−0.0007 (10)
C6	0.0128 (12)	0.0139 (13)	0.0121 (12)	−0.0001 (10)	0.0011 (10)	−0.0008 (10)
C7	0.0138 (12)	0.0129 (13)	0.0121 (12)	0.0037 (10)	0.0000 (10)	0.0028 (10)
C8	0.0133 (12)	0.0175 (14)	0.0109 (12)	0.0032 (10)	−0.0008 (10)	0.0022 (11)
C9	0.0112 (12)	0.0183 (14)	0.0120 (12)	−0.0001 (10)	−0.0018 (10)	−0.0001 (11)
C10	0.0139 (12)	0.0185 (14)	0.0133 (13)	−0.0012 (11)	−0.0004 (10)	−0.0025 (11)
C11	0.0149 (12)	0.0156 (14)	0.0148 (13)	−0.0047 (10)	0.0007 (10)	−0.0021 (11)
C12	0.0170 (13)	0.0140 (13)	0.0157 (13)	−0.0018 (11)	0.0004 (10)	−0.0048 (11)
C13	0.0220 (13)	0.0060 (12)	0.0173 (13)	−0.0008 (11)	0.0010 (11)	−0.0025 (10)
C14	0.0194 (13)	0.0100 (13)	0.0195 (14)	0.0033 (11)	0.0029 (11)	−0.0018 (11)
C15	0.0159 (13)	0.0159 (14)	0.0142 (13)	0.0045 (11)	0.0036 (10)	−0.0036 (11)
C16	0.0114 (12)	0.0167 (14)	0.0137 (13)	0.0054 (10)	0.0033 (10)	−0.0007 (11)
C17	0.0078 (11)	0.0188 (14)	0.0146 (13)	0.0015 (10)	0.0020 (10)	0.0007 (11)
C18	0.0113 (12)	0.0156 (13)	0.0131 (13)	0.0004 (10)	0.0028 (10)	0.0007 (10)
C19	0.0125 (12)	0.0116 (13)	0.0150 (13)	−0.0026 (10)	0.0027 (10)	0.0010 (10)
C20	0.0161 (12)	0.0116 (13)	0.0121 (12)	−0.0034 (10)	0.0028 (10)	0.0019 (10)
C21	0.0177 (13)	0.0058 (12)	0.0148 (13)	−0.0012 (10)	0.0013 (10)	0.0027 (10)
C22	0.0171 (13)	0.0092 (12)	0.0152 (13)	0.0039 (10)	0.0009 (10)	0.0020 (10)
C23	0.0160 (13)	0.0126 (13)	0.0151 (13)	0.0058 (10)	0.0017 (10)	0.0000 (11)
C24	0.0121 (12)	0.0194 (14)	0.0126 (13)	0.0046 (10)	0.0015 (10)	0.0027 (11)
C25	0.0103 (12)	0.0204 (14)	0.0100 (12)	0.0025 (10)	0.0005 (10)	0.0011 (11)
C26	0.0092 (12)	0.0211 (15)	0.0150 (13)	−0.0005 (10)	−0.0009 (10)	0.0002 (11)
C27	0.0132 (12)	0.0199 (14)	0.0183 (14)	−0.0008 (11)	0.0033 (10)	0.0027 (11)
C28	0.0151 (13)	0.0128 (13)	0.0200 (14)	−0.0056 (10)	0.0020 (11)	0.0034 (11)
C29	0.0192 (13)	0.0110 (13)	0.0203 (14)	−0.0056 (11)	0.0003 (11)	0.0023 (11)
C30	0.0174 (13)	0.0098 (13)	0.0216 (14)	−0.0035 (10)	0.0014 (11)	−0.0010 (11)
C31	0.0204 (13)	0.0077 (13)	0.0192 (14)	−0.0014 (10)	0.0012 (11)	0.0049 (11)
C32	0.0191 (13)	0.0091 (13)	0.0187 (14)	0.0037 (11)	0.0003 (11)	0.0053 (11)
C33	0.0172 (13)	0.0117 (13)	0.0200 (14)	0.0060 (11)	0.0004 (11)	−0.0012 (11)
C34	0.0134 (12)	0.0135 (13)	0.0207 (14)	0.0062 (10)	0.0022 (11)	0.0010 (11)
C35	0.0105 (12)	0.0162 (14)	0.0165 (13)	0.0061 (10)	0.0000 (10)	0.0024 (11)
C36	0.0083 (11)	0.0172 (14)	0.0176 (13)	0.0022 (10)	−0.0011 (10)	−0.0001 (11)
C37	0.0084 (11)	0.0150 (13)	0.0151 (13)	−0.0010 (10)	0.0017 (10)	0.0000 (11)
C38	0.0095 (11)	0.0130 (13)	0.0157 (13)	−0.0030 (10)	0.0009 (10)	−0.0006 (10)
C39	0.0137 (12)	0.0100 (12)	0.0153 (13)	−0.0032 (10)	−0.0008 (10)	−0.0015 (10)
C40	0.0168 (13)	0.0081 (12)	0.0152 (13)	−0.0022 (10)	0.0006 (10)	−0.0036 (10)
C41	0.0197 (13)	0.0092 (12)	0.0109 (12)	0.0032 (10)	0.0005 (10)	−0.0013 (10)
C42	0.0175 (13)	0.0117 (13)	0.0117 (12)	0.0054 (10)	0.0027 (10)	−0.0023 (10)
C43	0.0146 (12)	0.0172 (14)	0.0117 (12)	0.0064 (10)	0.0064 (10)	−0.0005 (11)
C44	0.0112 (12)	0.0234 (15)	0.0109 (12)	0.0070 (11)	0.0028 (10)	0.0012 (11)
C45	0.0091 (12)	0.0236 (15)	0.0134 (13)	0.0006 (11)	0.0050 (10)	0.0006 (11)
C46	0.0126 (12)	0.0195 (14)	0.0142 (13)	0.0006 (11)	0.0074 (10)	0.0032 (11)
C47	0.0156 (13)	0.0149 (14)	0.0175 (14)	−0.0047 (11)	0.0038 (10)	0.0048 (11)
C48	0.0190 (13)	0.0143 (14)	0.0155 (13)	−0.0023 (11)	0.0030 (11)	0.0061 (11)
C49	0.0176 (13)	0.0179 (14)	0.0120 (13)	0.0013 (11)	0.0020 (10)	0.0069 (11)
C50	0.0186 (13)	0.0132 (13)	0.0154 (13)	0.0032 (11)	−0.0003 (10)	0.0036 (11)
C51	0.0144 (12)	0.0130 (13)	0.0156 (13)	0.0055 (10)	−0.0024 (10)	0.0028 (11)
C52	0.0137 (12)	0.0141 (13)	0.0148 (13)	0.0018 (10)	0.0004 (10)	0.0018 (11)
C53	0.0111 (12)	0.0175 (14)	0.0123 (12)	−0.0002 (10)	−0.0013 (10)	−0.0001 (11)
C54	0.0128 (12)	0.0141 (13)	0.0129 (13)	−0.0008 (10)	−0.0001 (10)	−0.0037 (10)
C55	0.0156 (12)	0.0129 (13)	0.0138 (13)	0.0023 (11)	0.0006 (10)	−0.0013 (10)
C56	0.0160 (12)	0.0172 (14)	0.0063 (11)	0.0025 (10)	0.0021 (10)	0.0003 (10)
C57	0.0132 (12)	0.0209 (14)	0.0114 (12)	0.0040 (11)	0.0045 (10)	−0.0019 (11)
C58	0.0149 (12)	0.0227 (15)	0.0098 (12)	0.0013 (11)	0.0045 (10)	0.0030 (11)
C59	0.0157 (12)	0.0181 (14)	0.0097 (12)	0.0007 (11)	0.0016 (10)	0.0030 (11)
C60	0.0141 (12)	0.0178 (14)	0.0094 (12)	0.0000 (11)	0.0004 (10)	−0.0002 (10)
C61	0.0146 (13)	0.0205 (15)	0.0149 (13)	0.0008 (11)	0.0014 (10)	−0.0007 (11)
C62	0.0166 (13)	0.0197 (15)	0.0150 (13)	0.0008 (11)	0.0005 (10)	−0.0005 (11)
C63	0.0166 (13)	0.0218 (15)	0.0160 (13)	−0.0022 (11)	0.0020 (11)	−0.0030 (12)
C64	0.0231 (15)	0.0219 (16)	0.0201 (15)	−0.0039 (12)	0.0008 (12)	0.0007 (12)
C65	0.0152 (13)	0.0306 (17)	0.0181 (14)	−0.0023 (12)	0.0013 (11)	0.0048 (13)
C66	0.0160 (13)	0.0266 (16)	0.0149 (13)	0.0046 (12)	0.0029 (11)	0.0035 (12)
C67	0.0183 (13)	0.0184 (14)	0.0138 (13)	0.0059 (11)	0.0007 (11)	0.0015 (11)
C68	0.0141 (12)	0.0167 (14)	0.0181 (13)	0.0016 (11)	0.0006 (10)	0.0002 (11)
F1	0.0198 (8)	0.0301 (9)	0.0191 (8)	−0.0024 (7)	0.0051 (7)	0.0090 (7)
F2	0.0146 (8)	0.0418 (11)	0.0202 (8)	−0.0093 (7)	0.0012 (6)	−0.0009 (8)
F3	0.0261 (9)	0.0253 (9)	0.0294 (9)	0.0033 (7)	0.0147 (7)	−0.0051 (8)
F4	0.0420 (11)	0.0477 (12)	0.0407 (11)	0.0195 (10)	0.0282 (9)	0.0263 (10)
F5	0.0330 (11)	0.0869 (17)	0.0435 (12)	−0.0244 (11)	−0.0217 (9)	0.0461 (12)
F6	0.129 (2)	0.0117 (9)	0.0213 (10)	0.0041 (11)	0.0079 (11)	0.0024 (8)
F7	0.139 (2)	0.0734 (17)	0.0174 (10)	0.0765 (17)	−0.0138 (12)	−0.0035 (11)
F8	0.0251 (10)	0.144 (2)	0.0137 (9)	−0.0232 (12)	0.0073 (8)	−0.0148 (12)
F9	0.0929 (17)	0.0575 (14)	0.0195 (10)	−0.0510 (13)	−0.0126 (10)	−0.0015 (10)
F10	0.0438 (11)	0.0353 (11)	0.0182 (9)	−0.0175 (9)	−0.0075 (8)	0.0013 (8)
F11	0.0354 (10)	0.0182 (9)	0.0335 (10)	−0.0063 (8)	−0.0034 (8)	−0.0029 (8)
F12	0.0179 (8)	0.0415 (11)	0.0445 (11)	−0.0103 (8)	0.0012 (8)	−0.0136 (9)
F13	0.0185 (9)	0.0566 (13)	0.0389 (11)	−0.0134 (9)	0.0009 (8)	−0.0174 (10)
F14	0.0208 (9)	0.0709 (15)	0.0421 (11)	−0.0122 (9)	0.0057 (8)	0.0292 (11)
F15	0.0142 (8)	0.0375 (11)	0.0643 (13)	0.0024 (8)	0.0051 (8)	−0.0009 (10)
F16	0.0132 (8)	0.0362 (10)	0.0264 (9)	0.0070 (7)	0.0045 (7)	0.0057 (8)
F17	0.0304 (9)	0.0336 (10)	0.0224 (9)	0.0161 (8)	0.0011 (7)	−0.0078 (8)
F18	0.0245 (8)	0.0270 (9)	0.0208 (9)	0.0098 (7)	0.0023 (7)	0.0087 (7)
F19	0.0296 (9)	0.0230 (9)	0.0159 (8)	0.0023 (7)	−0.0069 (7)	−0.0021 (7)
F20	0.0305 (9)	0.0168 (8)	0.0221 (8)	−0.0031 (7)	−0.0013 (7)	−0.0017 (7)
F21	0.0229 (8)	0.0321 (10)	0.0254 (9)	0.0072 (7)	0.0025 (7)	−0.0125 (8)
F22	0.0254 (8)	0.0231 (9)	0.0183 (8)	0.0056 (7)	−0.0050 (7)	−0.0045 (7)
F23	0.0252 (9)	0.0236 (9)	0.0199 (8)	−0.0013 (7)	−0.0020 (7)	0.0087 (7)
F24	0.0143 (8)	0.0266 (9)	0.0255 (9)	0.0041 (7)	−0.0021 (7)	0.0027 (7)

Geometric parameters (Å, º) top

C1—C9	1.508 (3)	C34—C35	1.399 (4)
C1—C63	1.531 (4)	C35—C51	1.427 (3)
C1—C2	1.533 (4)	C35—C36	1.442 (4)
C1—C5	1.554 (3)	C36—C37	1.399 (4)
C2—C12	1.372 (4)	C36—C53	1.441 (3)
C2—C3	1.424 (3)	C37—C38	1.432 (4)
C3—C15	1.380 (4)	C38—C39	1.392 (3)
C3—C4	1.467 (4)	C39—C40	1.434 (3)
C4—C5	1.345 (3)	C39—C54	1.446 (3)
C4—C18	1.521 (4)	C40—C41	1.420 (3)
C5—C6	1.522 (4)	C41—C42	1.379 (4)
C6—C62	1.542 (4)	C41—C55	1.542 (3)
C6—C7	1.546 (3)	C42—C43	1.466 (4)
C6—C20	1.547 (4)	C43—C57	1.380 (4)
C7—C8	1.351 (4)	C43—C44	1.434 (4)
C7—C22	1.470 (4)	C44—C45	1.376 (4)
C8—C9	1.466 (4)	C45—C46	1.427 (4)
C8—C25	1.467 (3)	C46—C58	1.393 (4)
C9—C10	1.358 (4)	C46—C47	1.441 (4)
C10—C26	1.489 (3)	C47—C48	1.397 (4)
C10—C11	1.511 (4)	C48—C49	1.446 (4)
C11—C64	1.534 (4)	C49—C59	1.382 (4)
C11—C29	1.541 (4)	C49—C50	1.471 (4)
C11—C12	1.541 (3)	C50—C51	1.374 (4)
C12—C13	1.427 (4)	C51—C52	1.545 (4)
C13—C14	1.401 (4)	C52—C60	1.522 (3)
C13—C30	1.450 (4)	C52—C68	1.527 (4)
C14—C15	1.427 (4)	C52—C53	1.543 (3)
C14—C33	1.452 (4)	C53—C54	1.365 (4)
C15—C16	1.467 (4)	C54—C55	1.547 (3)
C16—C17	1.372 (4)	C55—C56	1.517 (4)
C16—C34	1.441 (4)	C55—C67	1.523 (4)
C17—C37	1.431 (4)	C56—C60	1.357 (4)
C17—C18	1.541 (4)	C56—C57	1.470 (3)
C18—C19	1.535 (3)	C57—C58	1.430 (4)
C18—C61	1.537 (3)	C58—C59	1.443 (4)
C19—C20	1.362 (3)	C59—C60	1.461 (4)
C19—C38	1.445 (3)	C61—F1	1.328 (3)
C20—C21	1.441 (3)	C61—F2	1.332 (3)
C21—C40	1.407 (4)	C61—F3	1.338 (3)
C21—C22	1.425 (3)	C62—F4	1.310 (3)
C22—C23	1.382 (3)	C62—F5	1.311 (3)
C23—C42	1.416 (4)	C62—F6	1.316 (3)
C23—C24	1.530 (4)	C63—F7	1.304 (3)
C24—C25	1.509 (4)	C63—F8	1.305 (3)
C24—C66	1.526 (4)	C63—F9	1.311 (3)
C24—C44	1.542 (4)	C64—F12	1.326 (3)
C25—C26	1.362 (4)	C64—F10	1.327 (3)
C26—C27	1.518 (4)	C64—F11	1.339 (3)
C27—C65	1.536 (4)	C65—F13	1.317 (3)
C27—C45	1.540 (4)	C65—F15	1.322 (3)
C27—C28	1.541 (4)	C65—F14	1.332 (3)
C28—C29	1.373 (4)	C66—F16	1.331 (3)
C28—C47	1.435 (4)	C66—F18	1.338 (3)
C29—C30	1.434 (4)	C66—F17	1.340 (3)
C30—C31	1.390 (4)	C67—F19	1.334 (3)
C31—C48	1.435 (4)	C67—F21	1.339 (3)
C31—C32	1.452 (4)	C67—F20	1.347 (3)
C32—C33	1.389 (4)	C68—F22	1.333 (3)
C32—C50	1.444 (4)	C68—F23	1.340 (3)
C33—C34	1.436 (4)	C68—F24	1.344 (3)

C9—C1—C63	114.2 (2)	C36—C37—C17	121.5 (2)
C9—C1—C2	107.9 (2)	C36—C37—C38	119.1 (2)
C63—C1—C2	112.0 (2)	C17—C37—C38	108.8 (2)
C9—C1—C5	110.0 (2)	C39—C38—C37	119.0 (2)
C63—C1—C5	111.2 (2)	C39—C38—C19	121.6 (2)
C2—C1—C5	100.62 (19)	C37—C38—C19	109.3 (2)
C12—C2—C3	119.9 (2)	C38—C39—C40	118.4 (2)
C12—C2—C1	123.4 (2)	C38—C39—C54	121.6 (2)
C3—C2—C1	108.9 (2)	C40—C39—C54	109.2 (2)
C15—C3—C2	121.7 (2)	C21—C40—C41	120.3 (2)
C15—C3—C4	120.9 (2)	C21—C40—C39	119.5 (2)
C2—C3—C4	107.8 (2)	C41—C40—C39	109.6 (2)
C5—C4—C3	110.5 (2)	C42—C41—C40	119.5 (2)
C5—C4—C18	125.4 (2)	C42—C41—C55	123.5 (2)
C3—C4—C18	120.6 (2)	C40—C41—C55	109.6 (2)
C4—C5—C6	123.3 (2)	C41—C42—C23	120.7 (2)
C4—C5—C1	110.3 (2)	C41—C42—C43	121.1 (2)
C6—C5—C1	123.6 (2)	C23—C42—C43	108.3 (2)
C5—C6—C62	114.9 (2)	C57—C43—C44	120.8 (2)
C5—C6—C7	108.8 (2)	C57—C43—C42	119.0 (2)
C62—C6—C7	111.1 (2)	C44—C43—C42	108.6 (2)
C5—C6—C20	108.5 (2)	C45—C44—C43	119.9 (2)
C62—C6—C20	112.2 (2)	C45—C44—C24	122.9 (2)
C7—C6—C20	100.37 (19)	C43—C44—C24	109.2 (2)
C8—C7—C22	118.8 (2)	C44—C45—C46	119.5 (2)
C8—C7—C6	123.9 (2)	C44—C45—C27	124.0 (2)
C22—C7—C6	109.6 (2)	C46—C45—C27	109.6 (2)
C7—C8—C9	123.3 (2)	C58—C46—C45	120.9 (2)
C7—C8—C25	121.2 (2)	C58—C46—C47	119.9 (2)
C9—C8—C25	107.1 (2)	C45—C46—C47	108.8 (2)
C10—C9—C8	108.0 (2)	C48—C47—C28	121.2 (2)
C10—C9—C1	125.3 (2)	C48—C47—C46	119.4 (2)
C8—C9—C1	121.0 (2)	C28—C47—C46	109.4 (2)
C9—C10—C26	108.4 (2)	C47—C48—C31	118.8 (2)
C9—C10—C11	124.1 (2)	C47—C48—C49	120.5 (2)
C26—C10—C11	122.4 (2)	C31—C48—C49	108.2 (2)
C10—C11—C64	115.2 (2)	C59—C49—C48	119.7 (2)
C10—C11—C29	108.8 (2)	C59—C49—C50	119.1 (2)
C64—C11—C29	111.9 (2)	C48—C49—C50	108.0 (2)
C10—C11—C12	107.8 (2)	C51—C50—C32	120.0 (2)
C64—C11—C12	111.0 (2)	C51—C50—C49	122.0 (2)
C29—C11—C12	101.2 (2)	C32—C50—C49	107.0 (2)
C2—C12—C13	119.3 (2)	C50—C51—C35	119.8 (2)
C2—C12—C11	123.9 (2)	C50—C51—C52	122.5 (2)
C13—C12—C11	109.5 (2)	C35—C51—C52	109.9 (2)
C14—C13—C12	120.7 (2)	C60—C52—C68	112.9 (2)
C14—C13—C30	120.1 (2)	C60—C52—C53	108.4 (2)
C12—C13—C30	108.9 (2)	C68—C52—C53	114.3 (2)
C13—C14—C15	119.5 (2)	C60—C52—C51	109.6 (2)
C13—C14—C33	119.6 (2)	C68—C52—C51	109.9 (2)
C15—C14—C33	108.2 (2)	C53—C52—C51	100.97 (19)
C3—C15—C14	118.7 (2)	C54—C53—C36	119.6 (2)
C3—C15—C16	120.0 (2)	C54—C53—C52	123.6 (2)
C14—C15—C16	107.7 (2)	C36—C53—C52	108.8 (2)
C17—C16—C34	119.8 (2)	C53—C54—C39	119.3 (2)
C17—C16—C15	121.2 (2)	C53—C54—C55	123.7 (2)
C34—C16—C15	107.8 (2)	C39—C54—C55	108.6 (2)
C16—C17—C37	119.8 (2)	C56—C55—C67	111.9 (2)
C16—C17—C18	122.4 (2)	C56—C55—C41	109.4 (2)
C37—C17—C18	110.0 (2)	C67—C55—C41	110.4 (2)
C4—C18—C19	108.4 (2)	C56—C55—C54	108.5 (2)
C4—C18—C61	111.2 (2)	C67—C55—C54	115.0 (2)
C19—C18—C61	114.4 (2)	C41—C55—C54	101.04 (19)
C4—C18—C17	110.7 (2)	C60—C56—C57	109.0 (2)
C19—C18—C17	100.76 (19)	C60—C56—C55	124.6 (2)
C61—C18—C17	111.0 (2)	C57—C56—C55	121.3 (2)
C20—C19—C38	120.1 (2)	C43—C57—C58	119.5 (2)
C20—C19—C18	122.6 (2)	C43—C57—C56	121.6 (2)
C38—C19—C18	109.4 (2)	C58—C57—C56	107.4 (2)
C19—C20—C21	119.2 (2)	C46—C58—C57	119.3 (2)
C19—C20—C6	124.5 (2)	C46—C58—C59	120.4 (2)
C21—C20—C6	109.2 (2)	C57—C58—C59	107.1 (2)
C40—C21—C22	119.0 (2)	C49—C59—C58	120.0 (2)
C40—C21—C20	121.0 (2)	C49—C59—C60	120.7 (2)
C22—C21—C20	110.6 (2)	C58—C59—C60	107.5 (2)
C23—C22—C21	120.2 (2)	C56—C60—C59	108.9 (2)
C23—C22—C7	121.7 (2)	C56—C60—C52	124.4 (2)
C21—C22—C7	107.5 (2)	C59—C60—C52	122.0 (2)
C22—C23—C42	120.1 (2)	F1—C61—F2	107.8 (2)
C22—C23—C24	122.4 (2)	F1—C61—F3	107.2 (2)
C42—C23—C24	110.5 (2)	F2—C61—F3	107.6 (2)
C25—C24—C66	114.5 (2)	F1—C61—C18	112.3 (2)
C25—C24—C23	109.3 (2)	F2—C61—C18	111.3 (2)
C66—C24—C23	109.5 (2)	F3—C61—C18	110.5 (2)
C25—C24—C44	108.4 (2)	F4—C62—F5	107.1 (2)
C66—C24—C44	113.3 (2)	F4—C62—F6	107.6 (2)
C23—C24—C44	101.0 (2)	F5—C62—F6	106.8 (2)
C26—C25—C8	107.5 (2)	F4—C62—C6	112.5 (2)
C26—C25—C24	125.4 (2)	F5—C62—C6	111.7 (2)
C8—C25—C24	122.3 (2)	F6—C62—C6	110.8 (2)
C25—C26—C10	108.9 (2)	F7—C63—F8	108.3 (3)
C25—C26—C27	123.6 (2)	F7—C63—F9	105.9 (2)
C10—C26—C27	122.9 (2)	F8—C63—F9	105.5 (2)
C26—C27—C65	114.3 (2)	F7—C63—C1	112.7 (2)
C26—C27—C45	108.3 (2)	F8—C63—C1	111.3 (2)
C65—C27—C45	111.8 (2)	F9—C63—C1	112.7 (2)
C26—C27—C28	108.1 (2)	F12—C64—F10	107.6 (2)
C65—C27—C28	112.5 (2)	F12—C64—F11	107.2 (2)
C45—C27—C28	100.9 (2)	F10—C64—F11	106.7 (2)
C29—C28—C47	119.7 (2)	F12—C64—C11	112.6 (2)
C29—C28—C27	124.8 (2)	F10—C64—C11	112.0 (2)
C47—C28—C27	108.9 (2)	F11—C64—C11	110.5 (2)
C28—C29—C30	119.5 (2)	F13—C65—F15	107.8 (2)
C28—C29—C11	124.5 (2)	F13—C65—F14	107.4 (2)
C30—C29—C11	109.1 (2)	F15—C65—F14	106.8 (2)
C31—C30—C29	121.4 (2)	F13—C65—C27	112.3 (2)
C31—C30—C13	120.0 (2)	F15—C65—C27	112.1 (2)
C29—C30—C13	109.1 (2)	F14—C65—C27	110.2 (2)
C30—C31—C48	119.3 (2)	F16—C66—F18	107.7 (2)
C30—C31—C32	120.0 (2)	F16—C66—F17	107.3 (2)
C48—C31—C32	108.4 (2)	F18—C66—F17	107.4 (2)
C33—C32—C50	120.4 (2)	F16—C66—C24	112.5 (2)
C33—C32—C31	120.2 (2)	F18—C66—C24	111.1 (2)
C50—C32—C31	108.3 (2)	F17—C66—C24	110.7 (2)
C32—C33—C34	119.5 (2)	F19—C67—F21	107.6 (2)
C32—C33—C14	120.1 (2)	F19—C67—F20	107.1 (2)
C34—C33—C14	108.4 (2)	F21—C67—F20	107.2 (2)
C35—C34—C33	119.5 (2)	F19—C67—C55	112.6 (2)
C35—C34—C16	120.7 (2)	F21—C67—C55	111.1 (2)
C33—C34—C16	107.9 (2)	F20—C67—C55	111.1 (2)
C34—C35—C51	120.7 (2)	F22—C68—F23	107.7 (2)
C34—C35—C36	119.5 (2)	F22—C68—F24	107.2 (2)
C51—C35—C36	108.6 (2)	F23—C68—F24	107.1 (2)
C37—C36—C53	121.3 (2)	F22—C68—C52	112.6 (2)
C37—C36—C35	118.6 (2)	F23—C68—C52	111.2 (2)
C53—C36—C35	109.7 (2)	F24—C68—C52	110.8 (2)

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