Cyclo­dimerization product of benzooxanorbornadiene

The crystal structure determination of the title compound, (6aS*,6bR*,7R*,12R*,12aS*,12bS*)-7,12-ep­oxy-6a,6b,7,12,12a,12b-hexa­hydro­dinaphtho[1,2-b;2,3-d]furan, C₂₀H₁₆O₂, establishes the relative stereochemistry. There are four independent mol­ecules in the asymmetric unit.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.060
• wR factor = 0.162
• Data-to-parameter ratio = 16.2

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.611     0.994
            Tmin(prime) and Tmax expected:      0.958     0.991
            RR(prime) =      0.636
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.64

Alert level C
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          3
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C11B   -   C12B    ..       5.26 su
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         28
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              C20 H16 O2

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: COLLECT (Nonius, 2002); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

7,12-epoxy-6a,6 b,7,12,12a,12b-hexahydrodinaphtho[1,2 - b;2,3 - d]furan

Crystal data

C20H16O2	Z = 8
Mr = 288.33	F(000) = 1216
Triclinic, P1	Dx = 1.353 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.3040 (2) Å	Cell parameters from 32108 reflections
b = 10.9700 (3) Å	θ = 2.6–27.5°
c = 25.6730 (7) Å	µ = 0.09 mm^−1
α = 86.0983 (11)°	T = 150 K
β = 80.6997 (16)°	Needle, colourless
γ = 81.6392 (15)°	0.50 × 0.17 × 0.11 mm
V = 2830.41 (12) Å^3

Data collection

Bruker–Nonius KappaCCD diffractometer	12827 independent reflections
Radiation source: fine-focus sealed tube	6468 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.087
Detector resolution: 9 pixels mm^-1	θmax = 27.5°, θmin = 2.6°
φ scans and ω scans with κ offsets	h = −12→13
Absorption correction: multi-scan (SORTAV; Blessing, 1995)	k = −14→14
Tmin = 0.611, Tmax = 0.994	l = −31→33
32108 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.060	H-atom parameters constrained
wR(F^2) = 0.162	w = 1/[σ^2(Fo^2) + (0.0726P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.97	(Δ/σ)max = 0.001
12827 reflections	Δρmax = 0.27 e Å^−3
794 parameters	Δρmin = −0.28 e Å^−3
0 restraints	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0042 (7)

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
O1A	0.27132 (15)	0.10883 (15)	0.42526 (6)	0.0318 (4)
O2A	0.22817 (15)	0.32758 (16)	0.48714 (7)	0.0342 (4)
C1A	0.3712 (2)	0.1233 (2)	0.37966 (9)	0.0308 (6)
H1AA	0.4414	0.0498	0.3784	0.037*
C2A	0.3063 (2)	0.1303 (2)	0.33079 (9)	0.0293 (6)
C3A	0.2863 (2)	0.0239 (2)	0.30867 (10)	0.0336 (6)
H3AA	0.3182	−0.0543	0.3235	0.040*
C4A	0.2203 (2)	0.0297 (3)	0.26529 (10)	0.0350 (6)
H4AA	0.2064	−0.0438	0.2507	0.042*
C5A	0.1752 (2)	0.1434 (3)	0.24357 (10)	0.0352 (6)
H5AA	0.1290	0.1481	0.2142	0.042*
C6A	0.1967 (2)	0.2503 (3)	0.26427 (10)	0.0342 (6)
H6AA	0.1673	0.3279	0.2482	0.041*
C7A	0.2612 (2)	0.2465 (2)	0.30856 (9)	0.0296 (6)
C8A	0.2830 (2)	0.3575 (2)	0.33215 (10)	0.0335 (6)
H8AA	0.2428	0.4353	0.3198	0.040*
C9A	0.3572 (2)	0.3541 (2)	0.37040 (10)	0.0350 (6)
H9AA	0.3636	0.4292	0.3856	0.042*
C10A	0.4307 (2)	0.2371 (2)	0.39051 (9)	0.0298 (6)
H10A	0.5249	0.2294	0.3724	0.036*
C11A	0.4304 (2)	0.2222 (2)	0.45081 (9)	0.0293 (6)
H11A	0.5208	0.1885	0.4590	0.035*
C12A	0.3688 (2)	0.3323 (2)	0.48485 (10)	0.0328 (6)
H12A	0.3985	0.4130	0.4714	0.039*
C13A	0.3872 (2)	0.2955 (2)	0.54149 (10)	0.0316 (6)
C14A	0.4718 (2)	0.3231 (3)	0.57390 (10)	0.0370 (7)
H14A	0.5345	0.3784	0.5621	0.044*
C15A	0.4630 (2)	0.2673 (3)	0.62458 (10)	0.0398 (7)
H15A	0.5179	0.2874	0.6482	0.048*
C16A	0.3751 (3)	0.1829 (3)	0.64087 (11)	0.0404 (7)
H16A	0.3716	0.1450	0.6754	0.048*
C17A	0.2914 (2)	0.1527 (3)	0.60741 (10)	0.0372 (6)
H17A	0.2323	0.0937	0.6182	0.045*
C18A	0.2981 (2)	0.2119 (2)	0.55799 (10)	0.0302 (6)
C19A	0.2287 (2)	0.2038 (2)	0.51091 (10)	0.0321 (6)
H19A	0.1398	0.1745	0.5193	0.039*
C20A	0.3298 (2)	0.1298 (2)	0.47014 (9)	0.0297 (6)
H20A	0.3727	0.0515	0.4861	0.036*
O1B	0.83574 (16)	0.13721 (15)	0.40035 (6)	0.0333 (4)
O2B	0.71205 (14)	0.31494 (16)	0.47512 (7)	0.0345 (4)
C1B	0.8977 (2)	0.2012 (2)	0.35391 (9)	0.0304 (6)
H1BA	0.9879	0.1560	0.3418	0.036*
C2B	0.8102 (2)	0.1972 (2)	0.31224 (9)	0.0280 (6)
C3B	0.8110 (2)	0.0884 (2)	0.28773 (10)	0.0345 (6)
H3BA	0.8749	0.0195	0.2939	0.041*
C4B	0.7202 (2)	0.0783 (3)	0.25444 (10)	0.0370 (7)
H4BA	0.7208	0.0025	0.2385	0.044*
C5B	0.6283 (2)	0.1796 (2)	0.24444 (10)	0.0350 (6)
H5BA	0.5648	0.1733	0.2221	0.042*
C6B	0.6300 (2)	0.2895 (2)	0.26728 (10)	0.0334 (6)
H6BA	0.5690	0.3593	0.2594	0.040*
C7B	0.7193 (2)	0.3006 (2)	0.30177 (9)	0.0294 (6)
C8B	0.7173 (2)	0.4142 (2)	0.32827 (10)	0.0348 (6)
H8BA	0.6526	0.4823	0.3219	0.042*
C9B	0.8014 (2)	0.4272 (2)	0.36075 (10)	0.0351 (6)
H9BA	0.7916	0.5028	0.3779	0.042*
C10B	0.9115 (2)	0.3281 (2)	0.37185 (9)	0.0296 (6)
H10B	0.9966	0.3526	0.3523	0.036*
C11B	0.9284 (2)	0.3022 (2)	0.43075 (9)	0.0284 (6)
H11B	1.0219	0.3053	0.4361	0.034*
C12B	0.8275 (2)	0.3780 (2)	0.47209 (10)	0.0320 (6)
H12B	0.8118	0.4686	0.4633	0.038*
C13B	0.8672 (2)	0.3434 (2)	0.52610 (10)	0.0304 (6)
C14B	0.9228 (2)	0.4026 (3)	0.56072 (10)	0.0358 (6)
H14B	0.9435	0.4841	0.5529	0.043*
C15B	0.9479 (3)	0.3387 (3)	0.60767 (11)	0.0407 (7)
H15B	0.9851	0.3779	0.6325	0.049*
C16B	0.9194 (2)	0.2190 (3)	0.61890 (10)	0.0386 (7)
H16B	0.9383	0.1773	0.6510	0.046*
C17B	0.8635 (2)	0.1592 (3)	0.58372 (10)	0.0366 (6)
H17B	0.8450	0.0768	0.5909	0.044*
C18B	0.8360 (2)	0.2246 (2)	0.53775 (10)	0.0302 (6)
C19B	0.7761 (2)	0.1950 (2)	0.49078 (10)	0.0314 (6)
H19B	0.7165	0.1295	0.4981	0.038*
C20B	0.8887 (2)	0.1717 (2)	0.44454 (9)	0.0305 (6)
H20B	0.9640	0.1104	0.4540	0.037*
O1C	1.27527 (14)	0.37004 (15)	−0.06870 (6)	0.0296 (4)
O2C	1.23650 (15)	0.17772 (15)	0.01272 (7)	0.0320 (4)
C1C	1.2112 (2)	0.3472 (2)	−0.11269 (9)	0.0300 (6)
H1CA	1.1540	0.4243	−0.1225	0.036*
C2C	1.3180 (2)	0.3130 (2)	−0.15882 (9)	0.0305 (6)
C3C	1.3756 (2)	0.4028 (3)	−0.19102 (10)	0.0358 (7)
H3CA	1.3429	0.4873	−0.1857	0.043*
C4C	1.4814 (2)	0.3711 (3)	−0.23139 (10)	0.0391 (7)
H4CA	1.5210	0.4335	−0.2531	0.047*
C5C	1.5276 (2)	0.2478 (3)	−0.23925 (10)	0.0385 (7)
H5CA	1.6005	0.2255	−0.2661	0.046*
C6C	1.4684 (2)	0.1564 (3)	−0.20818 (10)	0.0354 (6)
H6CA	1.4995	0.0720	−0.2146	0.042*
C7C	1.3632 (2)	0.1877 (2)	−0.16746 (10)	0.0318 (6)
C8C	1.2996 (2)	0.0928 (2)	−0.13399 (10)	0.0358 (6)
H8CA	1.3367	0.0088	−0.1377	0.043*
C9C	1.1914 (2)	0.1205 (2)	−0.09853 (10)	0.0361 (6)
H9CA	1.1559	0.0553	−0.0772	0.043*
C10C	1.1231 (2)	0.2493 (2)	−0.09079 (10)	0.0333 (6)
H10C	1.0440	0.2612	−0.1095	0.040*
C11C	1.0760 (2)	0.2855 (2)	−0.03286 (9)	0.0291 (6)
H11C	0.9830	0.3294	−0.0281	0.035*
C12C	1.0948 (2)	0.1846 (2)	0.01111 (10)	0.0325 (6)
H12C	1.0648	0.1046	0.0052	0.039*
C13C	1.0370 (2)	0.2390 (2)	0.06374 (10)	0.0299 (6)
C14C	0.9250 (2)	0.2263 (2)	0.09998 (10)	0.0343 (6)
H14C	0.8636	0.1741	0.0939	0.041*
C15C	0.9042 (2)	0.2923 (2)	0.14599 (10)	0.0349 (6)
H15C	0.8295	0.2825	0.1722	0.042*
C16C	0.9913 (2)	0.3716 (2)	0.15380 (10)	0.0344 (6)
H16C	0.9750	0.4160	0.1852	0.041*
C17C	1.1028 (2)	0.3879 (2)	0.11642 (10)	0.0307 (6)
H17C	1.1608	0.4447	0.1213	0.037*
C18C	1.1257 (2)	0.3184 (2)	0.07215 (10)	0.0292 (6)
C19C	1.2337 (2)	0.3059 (2)	0.02444 (9)	0.0296 (6)
H19C	1.3208	0.3290	0.0299	0.036*
C20C	1.1762 (2)	0.3721 (2)	−0.02292 (9)	0.0277 (6)
H20C	1.1318	0.4575	−0.0150	0.033*
O1D	0.73598 (15)	0.35855 (15)	−0.08917 (6)	0.0334 (4)
O2D	0.77879 (14)	0.18153 (15)	−0.00267 (6)	0.0311 (4)
C1D	0.7033 (2)	0.2958 (2)	−0.13193 (10)	0.0307 (6)
H1DA	0.6220	0.3424	−0.1441	0.037*
C2D	0.8185 (2)	0.2946 (2)	−0.17649 (10)	0.0294 (6)
C3D	0.8340 (2)	0.3965 (2)	−0.21080 (10)	0.0339 (6)
H3DA	0.7665	0.4658	−0.2082	0.041*
C4D	0.9462 (2)	0.3995 (3)	−0.24888 (10)	0.0393 (7)
H4DA	0.9549	0.4701	−0.2721	0.047*
C5D	1.0448 (2)	0.2995 (3)	−0.25281 (10)	0.0395 (7)
H5DA	1.1228	0.3015	−0.2781	0.047*
C6D	1.0292 (2)	0.1963 (3)	−0.21957 (10)	0.0364 (7)
H6DA	1.0965	0.1270	−0.2229	0.044*
C7D	0.9172 (2)	0.1915 (2)	−0.18131 (9)	0.0298 (6)
C8D	0.9010 (2)	0.0833 (2)	−0.14596 (10)	0.0331 (6)
H8DA	0.9720	0.0172	−0.1475	0.040*
C9D	0.7914 (2)	0.0729 (2)	−0.11162 (10)	0.0349 (6)
H9DA	0.7885	0.0010	−0.0889	0.042*
C10D	0.6718 (2)	0.1704 (2)	−0.10739 (10)	0.0313 (6)
H10D	0.6047	0.1427	−0.1264	0.038*
C11D	0.6031 (2)	0.2033 (2)	−0.05089 (9)	0.0294 (6)
H11D	0.5045	0.2072	−0.0473	0.035*
C12D	0.6582 (2)	0.1279 (2)	−0.00388 (10)	0.0300 (6)
H12D	0.6713	0.0364	−0.0069	0.036*
C13D	0.5737 (2)	0.1739 (2)	0.04652 (10)	0.0292 (6)
C14D	0.4771 (2)	0.1275 (3)	0.08251 (10)	0.0357 (6)
H14D	0.4514	0.0494	0.0782	0.043*
C15D	0.4177 (2)	0.1978 (3)	0.12540 (11)	0.0413 (7)
H15D	0.3518	0.1669	0.1511	0.050*
C16D	0.4540 (2)	0.3125 (3)	0.13096 (11)	0.0399 (7)
H16D	0.4124	0.3589	0.1605	0.048*
C17D	0.5499 (2)	0.3610 (3)	0.09436 (10)	0.0343 (6)
H17D	0.5737	0.4401	0.0980	0.041*
C18D	0.6092 (2)	0.2894 (2)	0.05234 (10)	0.0284 (6)
C19D	0.7140 (2)	0.3067 (2)	0.00499 (10)	0.0309 (6)
H19D	0.7746	0.3676	0.0092	0.037*
C20D	0.6439 (2)	0.3317 (2)	−0.04341 (9)	0.0296 (6)
H20D	0.5654	0.3974	−0.0377	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1A	0.0345 (9)	0.0356 (11)	0.0271 (10)	−0.0106 (7)	−0.0050 (7)	−0.0008 (8)
O2A	0.0361 (9)	0.0292 (11)	0.0349 (10)	−0.0009 (7)	−0.0031 (8)	0.0018 (8)
C1A	0.0265 (12)	0.0323 (16)	0.0315 (15)	0.0005 (10)	−0.0009 (11)	−0.0052 (12)
C2A	0.0255 (12)	0.0326 (16)	0.0280 (14)	−0.0021 (10)	0.0014 (10)	−0.0062 (12)
C3A	0.0366 (14)	0.0310 (16)	0.0320 (15)	−0.0019 (11)	−0.0024 (11)	−0.0057 (12)
C4A	0.0368 (14)	0.0367 (17)	0.0317 (15)	−0.0073 (12)	−0.0009 (12)	−0.0078 (13)
C5A	0.0343 (13)	0.0447 (19)	0.0262 (15)	−0.0040 (12)	−0.0039 (11)	−0.0041 (13)
C6A	0.0326 (13)	0.0381 (17)	0.0299 (15)	−0.0025 (11)	−0.0027 (11)	0.0029 (13)
C7A	0.0272 (12)	0.0322 (16)	0.0274 (14)	−0.0022 (10)	0.0001 (10)	−0.0012 (12)
C8A	0.0370 (14)	0.0289 (16)	0.0332 (16)	−0.0053 (11)	−0.0022 (12)	0.0018 (12)
C9A	0.0423 (14)	0.0318 (16)	0.0320 (15)	−0.0135 (12)	−0.0016 (12)	−0.0018 (12)
C10A	0.0262 (12)	0.0335 (16)	0.0293 (15)	−0.0064 (10)	−0.0004 (10)	−0.0023 (12)
C11A	0.0274 (12)	0.0309 (15)	0.0302 (15)	−0.0080 (10)	−0.0025 (10)	−0.0032 (12)
C12A	0.0358 (14)	0.0311 (16)	0.0321 (15)	−0.0105 (11)	−0.0031 (11)	0.0012 (12)
C13A	0.0356 (14)	0.0280 (16)	0.0308 (15)	−0.0048 (11)	−0.0006 (11)	−0.0068 (12)
C14A	0.0382 (14)	0.0401 (17)	0.0338 (16)	−0.0102 (12)	−0.0015 (12)	−0.0094 (13)
C15A	0.0399 (15)	0.0482 (19)	0.0317 (16)	−0.0038 (13)	−0.0057 (12)	−0.0090 (14)
C16A	0.0472 (16)	0.0424 (18)	0.0296 (15)	−0.0009 (13)	−0.0065 (13)	0.0025 (13)
C17A	0.0391 (14)	0.0391 (17)	0.0327 (16)	−0.0095 (12)	−0.0022 (12)	0.0047 (13)
C18A	0.0307 (13)	0.0301 (15)	0.0282 (15)	−0.0025 (11)	−0.0005 (11)	−0.0030 (12)
C19A	0.0300 (13)	0.0340 (16)	0.0333 (15)	−0.0105 (11)	−0.0034 (11)	0.0013 (12)
C20A	0.0329 (13)	0.0310 (15)	0.0268 (14)	−0.0074 (11)	−0.0066 (11)	−0.0003 (12)
O1B	0.0439 (10)	0.0292 (10)	0.0299 (10)	−0.0131 (8)	−0.0079 (8)	−0.0008 (8)
O2B	0.0266 (8)	0.0373 (11)	0.0398 (11)	−0.0054 (7)	−0.0046 (7)	−0.0014 (9)
C1B	0.0301 (13)	0.0301 (16)	0.0303 (15)	−0.0041 (11)	−0.0025 (11)	−0.0014 (12)
C2B	0.0255 (12)	0.0307 (15)	0.0265 (14)	−0.0052 (10)	0.0017 (10)	−0.0040 (11)
C3B	0.0340 (13)	0.0369 (17)	0.0320 (15)	−0.0002 (11)	−0.0056 (11)	−0.0063 (13)
C4B	0.0405 (15)	0.0364 (17)	0.0349 (16)	−0.0034 (12)	−0.0081 (12)	−0.0070 (13)
C5B	0.0359 (14)	0.0420 (18)	0.0290 (15)	−0.0085 (12)	−0.0073 (11)	−0.0034 (13)
C6B	0.0332 (13)	0.0348 (17)	0.0303 (15)	−0.0023 (11)	−0.0031 (11)	0.0033 (12)
C7B	0.0298 (13)	0.0329 (16)	0.0238 (14)	−0.0047 (11)	0.0009 (10)	−0.0005 (11)
C8B	0.0374 (14)	0.0281 (16)	0.0365 (16)	0.0017 (11)	−0.0049 (12)	0.0007 (12)
C9B	0.0425 (14)	0.0307 (16)	0.0313 (15)	−0.0059 (12)	−0.0026 (12)	−0.0005 (12)
C10B	0.0311 (13)	0.0288 (15)	0.0293 (14)	−0.0078 (10)	−0.0014 (10)	−0.0040 (12)
C11B	0.0243 (12)	0.0276 (15)	0.0334 (15)	−0.0051 (10)	−0.0012 (10)	−0.0073 (12)
C12B	0.0321 (13)	0.0265 (15)	0.0381 (16)	−0.0060 (11)	−0.0056 (11)	−0.0008 (12)
C13B	0.0287 (12)	0.0298 (16)	0.0314 (15)	−0.0030 (11)	0.0002 (11)	−0.0066 (12)
C14B	0.0444 (15)	0.0323 (16)	0.0322 (16)	−0.0122 (12)	−0.0017 (12)	−0.0059 (13)
C15B	0.0465 (16)	0.0441 (19)	0.0349 (17)	−0.0140 (13)	−0.0070 (13)	−0.0064 (14)
C16B	0.0426 (15)	0.0438 (19)	0.0307 (16)	−0.0077 (13)	−0.0080 (12)	−0.0009 (13)
C17B	0.0418 (14)	0.0340 (17)	0.0332 (16)	−0.0079 (12)	−0.0014 (12)	0.0002 (13)
C18B	0.0290 (13)	0.0288 (16)	0.0322 (15)	−0.0069 (10)	0.0009 (11)	−0.0050 (12)
C19B	0.0294 (13)	0.0313 (16)	0.0355 (15)	−0.0111 (11)	−0.0049 (11)	−0.0011 (12)
C20B	0.0341 (13)	0.0291 (15)	0.0310 (15)	−0.0045 (11)	−0.0102 (11)	−0.0064 (12)
O1C	0.0292 (8)	0.0323 (11)	0.0279 (10)	−0.0075 (7)	−0.0018 (7)	−0.0041 (8)
O2C	0.0326 (9)	0.0265 (10)	0.0378 (11)	−0.0016 (7)	−0.0097 (8)	−0.0029 (8)
C1C	0.0316 (13)	0.0290 (15)	0.0303 (15)	−0.0010 (10)	−0.0100 (11)	−0.0013 (12)
C2C	0.0312 (13)	0.0344 (16)	0.0269 (14)	−0.0020 (11)	−0.0084 (11)	−0.0029 (12)
C3C	0.0372 (14)	0.0380 (17)	0.0308 (15)	0.0035 (12)	−0.0088 (12)	−0.0018 (13)
C4C	0.0424 (15)	0.0424 (19)	0.0317 (16)	−0.0024 (13)	−0.0072 (12)	0.0008 (13)
C5C	0.0376 (14)	0.0457 (19)	0.0315 (16)	0.0009 (13)	−0.0064 (12)	−0.0073 (14)
C6C	0.0392 (14)	0.0355 (17)	0.0324 (15)	0.0046 (12)	−0.0129 (12)	−0.0107 (13)
C7C	0.0337 (13)	0.0319 (16)	0.0318 (15)	−0.0013 (11)	−0.0137 (11)	−0.0035 (12)
C8C	0.0472 (16)	0.0267 (16)	0.0349 (16)	0.0007 (12)	−0.0149 (13)	−0.0039 (12)
C9C	0.0484 (16)	0.0303 (16)	0.0332 (16)	−0.0101 (12)	−0.0119 (13)	−0.0029 (12)
C10C	0.0294 (13)	0.0355 (16)	0.0371 (16)	−0.0055 (11)	−0.0097 (11)	−0.0036 (12)
C11C	0.0279 (12)	0.0256 (15)	0.0343 (15)	−0.0035 (10)	−0.0067 (11)	−0.0012 (12)
C12C	0.0314 (13)	0.0298 (16)	0.0386 (16)	−0.0085 (11)	−0.0066 (11)	−0.0054 (12)
C13C	0.0315 (13)	0.0262 (15)	0.0324 (15)	−0.0035 (10)	−0.0071 (11)	−0.0001 (12)
C14C	0.0334 (13)	0.0324 (16)	0.0372 (16)	−0.0055 (11)	−0.0082 (12)	0.0060 (13)
C15C	0.0329 (13)	0.0324 (16)	0.0357 (16)	0.0001 (11)	−0.0007 (11)	0.0048 (13)
C16C	0.0337 (13)	0.0360 (17)	0.0312 (15)	0.0021 (11)	−0.0046 (11)	−0.0015 (12)
C17C	0.0317 (13)	0.0272 (15)	0.0348 (15)	−0.0031 (10)	−0.0098 (11)	−0.0029 (12)
C18C	0.0330 (13)	0.0237 (14)	0.0316 (15)	−0.0024 (10)	−0.0084 (11)	−0.0013 (12)
C19C	0.0317 (13)	0.0264 (15)	0.0334 (15)	−0.0063 (10)	−0.0083 (11)	−0.0068 (12)
C20C	0.0293 (12)	0.0242 (14)	0.0290 (14)	−0.0034 (10)	−0.0012 (10)	−0.0068 (11)
O1D	0.0390 (9)	0.0289 (10)	0.0309 (10)	−0.0090 (7)	0.0036 (8)	−0.0024 (8)
O2D	0.0247 (8)	0.0301 (10)	0.0394 (11)	−0.0035 (7)	−0.0069 (7)	−0.0042 (8)
C1D	0.0321 (13)	0.0290 (15)	0.0311 (15)	−0.0032 (11)	−0.0068 (11)	−0.0001 (12)
C2D	0.0325 (13)	0.0290 (15)	0.0282 (14)	−0.0047 (11)	−0.0087 (11)	−0.0017 (12)
C3D	0.0350 (14)	0.0304 (16)	0.0340 (15)	0.0012 (11)	−0.0029 (11)	−0.0018 (13)
C4D	0.0464 (16)	0.0391 (18)	0.0313 (16)	−0.0071 (13)	−0.0027 (12)	0.0010 (13)
C5D	0.0375 (14)	0.0465 (19)	0.0320 (16)	−0.0024 (13)	0.0003 (12)	−0.0051 (14)
C6D	0.0339 (14)	0.0417 (18)	0.0316 (16)	0.0029 (12)	−0.0041 (12)	−0.0081 (13)
C7D	0.0349 (13)	0.0292 (15)	0.0272 (14)	−0.0023 (11)	−0.0107 (11)	−0.0053 (12)
C8D	0.0351 (14)	0.0288 (16)	0.0360 (16)	0.0029 (11)	−0.0119 (12)	−0.0060 (12)
C9D	0.0454 (15)	0.0289 (16)	0.0338 (16)	−0.0050 (12)	−0.0156 (13)	−0.0040 (12)
C10D	0.0311 (13)	0.0334 (16)	0.0311 (15)	−0.0054 (11)	−0.0099 (11)	0.0007 (12)
C11D	0.0258 (12)	0.0314 (16)	0.0324 (15)	−0.0069 (10)	−0.0072 (10)	0.0015 (12)
C12D	0.0300 (13)	0.0253 (15)	0.0367 (15)	−0.0065 (10)	−0.0087 (11)	−0.0009 (12)
C13D	0.0238 (12)	0.0297 (15)	0.0347 (15)	−0.0040 (10)	−0.0083 (11)	0.0049 (12)
C14D	0.0340 (14)	0.0393 (17)	0.0360 (16)	−0.0103 (12)	−0.0111 (12)	0.0077 (13)
C15D	0.0329 (14)	0.055 (2)	0.0343 (17)	−0.0082 (13)	−0.0045 (12)	0.0099 (15)
C16D	0.0353 (14)	0.051 (2)	0.0302 (16)	0.0038 (13)	−0.0046 (12)	0.0002 (14)
C17D	0.0330 (13)	0.0365 (17)	0.0325 (15)	−0.0007 (11)	−0.0054 (11)	−0.0020 (13)
C18D	0.0247 (12)	0.0301 (15)	0.0311 (15)	−0.0041 (10)	−0.0078 (10)	0.0025 (12)
C19D	0.0284 (12)	0.0268 (15)	0.0382 (16)	−0.0061 (10)	−0.0029 (11)	−0.0051 (12)
C20D	0.0277 (12)	0.0257 (15)	0.0320 (15)	−0.0016 (10)	0.0025 (11)	0.0019 (12)

Geometric parameters (Å, º)

O1A—C20A	1.430 (3)	O1C—C20C	1.426 (3)
O1A—C1A	1.445 (3)	O1C—C1C	1.450 (3)
O2A—C12A	1.449 (3)	O2C—C19C	1.453 (3)
O2A—C19A	1.450 (3)	O2C—C12C	1.458 (3)
C1A—C2A	1.506 (3)	C1C—C2C	1.508 (3)
C1A—C10A	1.529 (3)	C1C—C10C	1.527 (3)
C1A—H1AA	1.0000	C1C—H1CA	1.0000
C2A—C3A	1.388 (3)	C2C—C3C	1.380 (4)
C2A—C7A	1.407 (3)	C2C—C7C	1.406 (3)
C3A—C4A	1.389 (3)	C3C—C4C	1.399 (3)
C3A—H3AA	0.9500	C3C—H3CA	0.9500
C4A—C5A	1.379 (4)	C4C—C5C	1.385 (4)
C4A—H4AA	0.9500	C4C—H4CA	0.9500
C5A—C6A	1.381 (4)	C5C—C6C	1.388 (4)
C5A—H5AA	0.9500	C5C—H5CA	0.9500
C6A—C7A	1.402 (3)	C6C—C7C	1.400 (3)
C6A—H6AA	0.9500	C6C—H6CA	0.9500
C7A—C8A	1.458 (3)	C7C—C8C	1.465 (4)
C8A—C9A	1.334 (3)	C8C—C9C	1.332 (3)
C8A—H8AA	0.9500	C8C—H8CA	0.9500
C9A—C10A	1.497 (3)	C9C—C10C	1.495 (3)
C9A—H9AA	0.9500	C9C—H9CA	0.9500
C10A—C11A	1.545 (3)	C10C—C11C	1.548 (3)
C10A—H10A	1.0000	C10C—H10C	1.0000
C11A—C12A	1.539 (3)	C11C—C12C	1.542 (3)
C11A—C20A	1.556 (3)	C11C—C20C	1.560 (3)
C11A—H11A	1.0000	C11C—H11C	1.0000
C12A—C13A	1.517 (3)	C12C—C13C	1.511 (3)
C12A—H12A	1.0000	C12C—H12C	1.0000
C13A—C14A	1.375 (3)	C13C—C14C	1.379 (3)
C13A—C18A	1.389 (3)	C13C—C18C	1.400 (3)
C14A—C15A	1.394 (4)	C14C—C15C	1.398 (4)
C14A—H14A	0.9500	C14C—H14C	0.9500
C15A—C16A	1.386 (4)	C15C—C16C	1.382 (4)
C15A—H15A	0.9500	C15C—H15C	0.9500
C16A—C17A	1.397 (4)	C16C—C17C	1.398 (3)
C16A—H16A	0.9500	C16C—H16C	0.9500
C17A—C18A	1.382 (3)	C17C—C18C	1.381 (3)
C17A—H17A	0.9500	C17C—H17C	0.9500
C18A—C19A	1.514 (3)	C18C—C19C	1.515 (3)
C19A—C20A	1.536 (3)	C19C—C20C	1.531 (3)
C19A—H19A	1.0000	C19C—H19C	1.0000
C20A—H20A	1.0000	C20C—H20C	1.0000
O1B—C20B	1.430 (3)	O1D—C20D	1.429 (3)
O1B—C1B	1.447 (3)	O1D—C1D	1.443 (3)
O2B—C19B	1.446 (3)	O2D—C19D	1.449 (3)
O2B—C12B	1.449 (3)	O2D—C12D	1.456 (3)
C1B—C2B	1.513 (3)	C1D—C2D	1.509 (3)
C1B—C10B	1.529 (3)	C1D—C10D	1.529 (3)
C1B—H1BA	1.0000	C1D—H1DA	1.0000
C2B—C3B	1.385 (3)	C2D—C3D	1.387 (3)
C2B—C7B	1.402 (3)	C2D—C7D	1.405 (3)
C3B—C4B	1.385 (3)	C3D—C4D	1.391 (3)
C3B—H3BA	0.9500	C3D—H3DA	0.9500
C4B—C5B	1.390 (3)	C4D—C5D	1.380 (3)
C4B—H4BA	0.9500	C4D—H4DA	0.9500
C5B—C6B	1.379 (3)	C5D—C6D	1.383 (4)
C5B—H5BA	0.9500	C5D—H5DA	0.9500
C6B—C7B	1.399 (3)	C6D—C7D	1.394 (3)
C6B—H6BA	0.9500	C6D—H6DA	0.9500
C7B—C8B	1.456 (3)	C7D—C8D	1.456 (4)
C8B—C9B	1.324 (3)	C8D—C9D	1.330 (3)
C8B—H8BA	0.9500	C8D—H8DA	0.9500
C9B—C10B	1.501 (3)	C9D—C10D	1.505 (3)
C9B—H9BA	0.9500	C9D—H9DA	0.9500
C10B—C11B	1.552 (3)	C10D—C11D	1.549 (3)
C10B—H10B	1.0000	C10D—H10D	1.0000
C11B—C20B	1.548 (3)	C11D—C12D	1.553 (3)
C11B—C12B	1.553 (3)	C11D—C20D	1.559 (3)
C11B—H11B	1.0000	C11D—H11D	1.0000
C12B—C13B	1.517 (3)	C12D—C13D	1.511 (3)
C12B—H12B	1.0000	C12D—H12D	1.0000
C13B—C14B	1.375 (3)	C13D—C14D	1.375 (3)
C13B—C18B	1.390 (3)	C13D—C18D	1.393 (3)
C14B—C15B	1.394 (4)	C14D—C15D	1.394 (4)
C14B—H14B	0.9500	C14D—H14D	0.9500
C15B—C16B	1.388 (4)	C15D—C16D	1.386 (4)
C15B—H15B	0.9500	C15D—H15D	0.9500
C16B—C17B	1.392 (4)	C16D—C17D	1.388 (4)
C16B—H16B	0.9500	C16D—H16D	0.9500
C17B—C18B	1.386 (3)	C17D—C18D	1.384 (3)
C17B—H17B	0.9500	C17D—H17D	0.9500
C18B—C19B	1.514 (3)	C18D—C19D	1.511 (3)
C19B—C20B	1.527 (3)	C19D—C20D	1.525 (3)
C19B—H19B	1.0000	C19D—H19D	1.0000
C20B—H20B	1.0000	C20D—H20D	1.0000
C20A—O1A—C1A	106.10 (16)	C20C—O1C—C1C	106.42 (16)
C12A—O2A—C19A	96.41 (17)	C19C—O2C—C12C	96.42 (16)
O1A—C1A—C2A	108.42 (17)	O1C—C1C—C2C	108.00 (17)
O1A—C1A—C10A	104.08 (18)	O1C—C1C—C10C	104.33 (19)
C2A—C1A—C10A	116.8 (2)	C2C—C1C—C10C	116.8 (2)
O1A—C1A—H1AA	109.1	O1C—C1C—H1CA	109.1
C2A—C1A—H1AA	109.1	C2C—C1C—H1CA	109.1
C10A—C1A—H1AA	109.1	C10C—C1C—H1CA	109.1
C3A—C2A—C7A	119.7 (2)	C3C—C2C—C7C	119.9 (2)
C3A—C2A—C1A	120.8 (2)	C3C—C2C—C1C	120.9 (2)
C7A—C2A—C1A	119.4 (2)	C7C—C2C—C1C	119.2 (2)
C2A—C3A—C4A	121.2 (3)	C2C—C3C—C4C	120.9 (2)
C2A—C3A—H3AA	119.4	C2C—C3C—H3CA	119.5
C4A—C3A—H3AA	119.4	C4C—C3C—H3CA	119.5
C5A—C4A—C3A	119.3 (2)	C5C—C4C—C3C	119.2 (3)
C5A—C4A—H4AA	120.4	C5C—C4C—H4CA	120.4
C3A—C4A—H4AA	120.4	C3C—C4C—H4CA	120.4
C4A—C5A—C6A	120.5 (2)	C4C—C5C—C6C	120.6 (2)
C4A—C5A—H5AA	119.8	C4C—C5C—H5CA	119.7
C6A—C5A—H5AA	119.8	C6C—C5C—H5CA	119.7
C5A—C6A—C7A	121.1 (2)	C5C—C6C—C7C	120.4 (2)
C5A—C6A—H6AA	119.4	C5C—C6C—H6CA	119.8
C7A—C6A—H6AA	119.4	C7C—C6C—H6CA	119.8
C6A—C7A—C2A	118.2 (2)	C6C—C7C—C2C	119.0 (2)
C6A—C7A—C8A	122.6 (2)	C6C—C7C—C8C	121.3 (2)
C2A—C7A—C8A	119.2 (2)	C2C—C7C—C8C	119.6 (2)
C9A—C8A—C7A	122.5 (2)	C9C—C8C—C7C	122.2 (2)
C9A—C8A—H8AA	118.8	C9C—C8C—H8CA	118.9
C7A—C8A—H8AA	118.8	C7C—C8C—H8CA	118.9
C8A—C9A—C10A	122.9 (2)	C8C—C9C—C10C	123.0 (2)
C8A—C9A—H9AA	118.5	C8C—C9C—H9CA	118.5
C10A—C9A—H9AA	118.5	C10C—C9C—H9CA	118.5
C9A—C10A—C1A	112.2 (2)	C9C—C10C—C1C	113.2 (2)
C9A—C10A—C11A	116.7 (2)	C9C—C10C—C11C	116.2 (2)
C1A—C10A—C11A	102.0 (2)	C1C—C10C—C11C	102.63 (19)
C9A—C10A—H10A	108.5	C9C—C10C—H10C	108.1
C1A—C10A—H10A	108.5	C1C—C10C—H10C	108.1
C11A—C10A—H10A	108.5	C11C—C10C—H10C	108.1
C12A—C11A—C10A	118.4 (2)	C12C—C11C—C10C	117.7 (2)
C12A—C11A—C20A	100.57 (18)	C12C—C11C—C20C	100.84 (18)
C10A—C11A—C20A	104.23 (18)	C10C—C11C—C20C	103.88 (19)
C12A—C11A—H11A	110.9	C12C—C11C—H11C	111.2
C10A—C11A—H11A	110.9	C10C—C11C—H11C	111.2
C20A—C11A—H11A	110.9	C20C—C11C—H11C	111.2
O2A—C12A—C13A	101.26 (18)	O2C—C12C—C13C	100.87 (18)
O2A—C12A—C11A	101.62 (18)	O2C—C12C—C11C	101.14 (18)
C13A—C12A—C11A	107.6 (2)	C13C—C12C—C11C	108.5 (2)
O2A—C12A—H12A	114.9	O2C—C12C—H12C	114.9
C13A—C12A—H12A	114.9	C13C—C12C—H12C	114.9
C11A—C12A—H12A	114.9	C11C—C12C—H12C	114.9
C14A—C13A—C18A	121.2 (2)	C14C—C13C—C18C	120.9 (2)
C14A—C13A—C12A	134.0 (2)	C14C—C13C—C12C	134.3 (2)
C18A—C13A—C12A	104.7 (2)	C18C—C13C—C12C	104.8 (2)
C13A—C14A—C15A	118.0 (3)	C13C—C14C—C15C	118.1 (2)
C13A—C14A—H14A	121.0	C13C—C14C—H14C	120.9
C15A—C14A—H14A	121.0	C15C—C14C—H14C	120.9
C16A—C15A—C14A	120.8 (2)	C16C—C15C—C14C	120.7 (2)
C16A—C15A—H15A	119.6	C16C—C15C—H15C	119.7
C14A—C15A—H15A	119.6	C14C—C15C—H15C	119.7
C15A—C16A—C17A	121.1 (3)	C15C—C16C—C17C	121.4 (2)
C15A—C16A—H16A	119.4	C15C—C16C—H16C	119.3
C17A—C16A—H16A	119.4	C17C—C16C—H16C	119.3
C18A—C17A—C16A	117.4 (3)	C18C—C17C—C16C	117.5 (2)
C18A—C17A—H17A	121.3	C18C—C17C—H17C	121.2
C16A—C17A—H17A	121.3	C16C—C17C—H17C	121.2
C17A—C18A—C13A	121.5 (2)	C17C—C18C—C13C	121.3 (2)
C17A—C18A—C19A	133.7 (2)	C17C—C18C—C19C	134.0 (2)
C13A—C18A—C19A	104.8 (2)	C13C—C18C—C19C	104.7 (2)
O2A—C19A—C18A	101.6 (2)	O2C—C19C—C18C	101.12 (19)
O2A—C19A—C20A	101.08 (19)	O2C—C19C—C20C	100.95 (17)
C18A—C19A—C20A	106.34 (18)	C18C—C19C—C20C	107.77 (18)
O2A—C19A—H19A	115.3	O2C—C19C—H19C	115.1
C18A—C19A—H19A	115.3	C18C—C19C—H19C	115.1
C20A—C19A—H19A	115.3	C20C—C19C—H19C	115.1
O1A—C20A—C19A	111.06 (18)	O1C—C20C—C19C	110.71 (17)
O1A—C20A—C11A	106.34 (19)	O1C—C20C—C11C	106.72 (18)
C19A—C20A—C11A	102.17 (19)	C19C—C20C—C11C	102.08 (19)
O1A—C20A—H20A	112.2	O1C—C20C—H20C	112.3
C19A—C20A—H20A	112.2	C19C—C20C—H20C	112.3
C11A—C20A—H20A	112.2	C11C—C20C—H20C	112.3
C20B—O1B—C1B	107.22 (18)	C20D—O1D—C1D	106.51 (17)
C19B—O2B—C12B	96.11 (16)	C19D—O2D—C12D	96.04 (16)
O1B—C1B—C2B	105.60 (18)	O1D—C1D—C2D	107.44 (18)
O1B—C1B—C10B	105.52 (19)	O1D—C1D—C10D	104.71 (19)
C2B—C1B—C10B	117.3 (2)	C2D—C1D—C10D	116.7 (2)
O1B—C1B—H1BA	109.4	O1D—C1D—H1DA	109.2
C2B—C1B—H1BA	109.4	C2D—C1D—H1DA	109.2
C10B—C1B—H1BA	109.4	C10D—C1D—H1DA	109.2
C3B—C2B—C7B	119.7 (2)	C3D—C2D—C7D	119.0 (2)
C3B—C2B—C1B	120.2 (2)	C3D—C2D—C1D	121.4 (2)
C7B—C2B—C1B	119.9 (2)	C7D—C2D—C1D	119.5 (2)
C2B—C3B—C4B	121.1 (2)	C2D—C3D—C4D	121.4 (2)
C2B—C3B—H3BA	119.4	C2D—C3D—H3DA	119.3
C4B—C3B—H3BA	119.4	C4D—C3D—H3DA	119.3
C3B—C4B—C5B	119.7 (2)	C5D—C4D—C3D	119.7 (3)
C3B—C4B—H4BA	120.2	C5D—C4D—H4DA	120.1
C5B—C4B—H4BA	120.2	C3D—C4D—H4DA	120.1
C6B—C5B—C4B	119.4 (2)	C4D—C5D—C6D	119.4 (2)
C6B—C5B—H5BA	120.3	C4D—C5D—H5DA	120.3
C4B—C5B—H5BA	120.3	C6D—C5D—H5DA	120.3
C5B—C6B—C7B	121.6 (2)	C5D—C6D—C7D	121.7 (2)
C5B—C6B—H6BA	119.2	C5D—C6D—H6DA	119.2
C7B—C6B—H6BA	119.2	C7D—C6D—H6DA	119.2
C6B—C7B—C2B	118.4 (2)	C6D—C7D—C2D	118.8 (2)
C6B—C7B—C8B	122.0 (2)	C6D—C7D—C8D	121.8 (2)
C2B—C7B—C8B	119.5 (2)	C2D—C7D—C8D	119.4 (2)
C9B—C8B—C7B	123.1 (2)	C9D—C8D—C7D	123.0 (2)
C9B—C8B—H8BA	118.4	C9D—C8D—H8DA	118.5
C7B—C8B—H8BA	118.4	C7D—C8D—H8DA	118.5
C8B—C9B—C10B	123.2 (2)	C8D—C9D—C10D	122.6 (2)
C8B—C9B—H9BA	118.4	C8D—C9D—H9DA	118.7
C10B—C9B—H9BA	118.4	C10D—C9D—H9DA	118.7
C9B—C10B—C1B	113.9 (2)	C9D—C10D—C1D	113.1 (2)
C9B—C10B—C11B	116.3 (2)	C9D—C10D—C11D	116.7 (2)
C1B—C10B—C11B	103.07 (19)	C1D—C10D—C11D	102.28 (19)
C9B—C10B—H10B	107.7	C9D—C10D—H10D	108.1
C1B—C10B—H10B	107.7	C1D—C10D—H10D	108.1
C11B—C10B—H10B	107.7	C11D—C10D—H10D	108.1
C20B—C11B—C10B	104.64 (19)	C10D—C11D—C12D	117.44 (19)
C20B—C11B—C12B	100.39 (18)	C10D—C11D—C20D	104.05 (19)
C10B—C11B—C12B	116.94 (19)	C12D—C11D—C20D	100.11 (18)
C20B—C11B—H11B	111.4	C10D—C11D—H11D	111.4
C10B—C11B—H11B	111.4	C12D—C11D—H11D	111.4
C12B—C11B—H11B	111.4	C20D—C11D—H11D	111.4
O2B—C12B—C13B	101.04 (19)	O2D—C12D—C13D	101.00 (18)
O2B—C12B—C11B	101.36 (18)	O2D—C12D—C11D	101.39 (18)
C13B—C12B—C11B	107.97 (19)	C13D—C12D—C11D	107.74 (18)
O2B—C12B—H12B	114.9	O2D—C12D—H12D	115.0
C13B—C12B—H12B	114.9	C13D—C12D—H12D	115.0
C11B—C12B—H12B	114.9	C11D—C12D—H12D	115.0
C14B—C13B—C18B	121.1 (2)	C14D—C13D—C18D	120.7 (2)
C14B—C13B—C12B	134.2 (2)	C14D—C13D—C12D	134.1 (2)
C18B—C13B—C12B	104.7 (2)	C18D—C13D—C12D	105.2 (2)
C13B—C14B—C15B	117.7 (3)	C13D—C14D—C15D	118.3 (3)
C13B—C14B—H14B	121.2	C13D—C14D—H14D	120.8
C15B—C14B—H14B	121.2	C15D—C14D—H14D	120.8
C16B—C15B—C14B	121.3 (2)	C16D—C15D—C14D	120.6 (3)
C16B—C15B—H15B	119.3	C16D—C15D—H15D	119.7
C14B—C15B—H15B	119.3	C14D—C15D—H15D	119.7
C15B—C16B—C17B	120.9 (3)	C15D—C16D—C17D	121.5 (3)
C15B—C16B—H16B	119.6	C15D—C16D—H16D	119.3
C17B—C16B—H16B	119.6	C17D—C16D—H16D	119.3
C18B—C17B—C16B	117.3 (3)	C18D—C17D—C16D	117.3 (3)
C18B—C17B—H17B	121.3	C18D—C17D—H17D	121.4
C16B—C17B—H17B	121.3	C16D—C17D—H17D	121.4
C17B—C18B—C13B	121.6 (2)	C17D—C18D—C13D	121.6 (2)
C17B—C18B—C19B	133.9 (2)	C17D—C18D—C19D	134.2 (2)
C13B—C18B—C19B	104.5 (2)	C13D—C18D—C19D	104.1 (2)
O2B—C19B—C18B	101.80 (19)	O2D—C19D—C18D	101.79 (19)
O2B—C19B—C20B	101.12 (19)	O2D—C19D—C20D	101.54 (18)
C18B—C19B—C20B	107.76 (18)	C18D—C19D—C20D	107.49 (18)
O2B—C19B—H19B	114.8	O2D—C19D—H19D	114.8
C18B—C19B—H19B	114.8	C18D—C19D—H19D	114.8
C20B—C19B—H19B	114.8	C20D—C19D—H19D	114.8
O1B—C20B—C19B	108.96 (18)	O1D—C20D—C19D	110.44 (18)
O1B—C20B—C11B	106.94 (19)	O1D—C20D—C11D	106.72 (18)
C19B—C20B—C11B	102.26 (19)	C19D—C20D—C11D	102.37 (19)
O1B—C20B—H20B	112.7	O1D—C20D—H20D	112.3
C19B—C20B—H20B	112.7	C19D—C20D—H20D	112.3
C11B—C20B—H20B	112.7	C11D—C20D—H20D	112.3

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C12B—H12B···O2A^i	1.00	2.60	3.403 (3)	138
C12D—H12D···O2C^ii	1.00	2.41	3.382 (3)	165
C17B—H17B···O1A^iii	0.95	2.60	3.466 (3)	152
C17C—H17C···O1D^iv	0.95	2.57	3.419 (3)	149
C1B—H1BA···Cg1	1.00	2.74	3.666 (2)	154
C19A—H19A···Cg2^v	1.00	2.82	3.572 (2)	133
C19C—H19C···Cg3^vi	1.00	2.71	3.509 (2)	137
C1D—H1DA···Cg4^v	1.00	2.86	3.635 (2)	135

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y, −z; (iii) −x+1, −y, −z+1; (iv) −x+2, −y+1, −z; (v) x−1, y, z; (vi) x+1, y, z.