Structure and molecular modelling of protected dipeptide fragment (Boc–Phe–Leu–OBzl) of enkephalin

The conformational characteristics of a flexible totally protected C-terminal dipeptide fragment (Boc–Phe–Leu–OBzl) of enkephalin are studied using X-ray data, molecular modelling and data retrieved from the Cambridge Structural Database. The dipeptide crystallizes with seven conformers in the asymmetric unit. C₂₇H₃₆N₂O₅, T = 133 K, monoclinic, P2₁, a = 13.706 (3), b = 22.800 (3), c = 30.674 (5) Å, β = 97.15 (3)°, V = 9511 (3) ų, Z = 14, D_c = 1.145 Mg m⁻³. Six of the seven molecules exhibit folded conformations with hydrophobic groups disposed at the opposite side of the peptide backbone. The characteristic Φ₁ and Ψ₁ angles of the Phe residue and Φ₂ of the Leu fragment are in the allowed region defined in the Ramachandran diagram. However, they do not belong to the family of the lowest energy conformations. In the crystal, molecules are interconnected via N—H...O hydrogen bonds of peptide groups forming an infinite sheet similar to a parallel β-sheet. Molecular dynamics simulations performed in vacuo reproduce the conformers and rotamers detected in the solid state.

Computing details

Data collection: Siemens SMART (V. 4.202, Siemens 1996); cell refinement: Bruker SAINT (V. 5.00, Bruker 1998); data reduction: Bruker SAINT (V. 5.00, Bruker 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1990); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

N-tert-butyloxycarbonyl-L-phenylalanyl-L-leucine benzyl ester

Crystal data

C27H36N2O5	F(000) = 3528
Mr = 468.58	Dx = 1.145 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 13.706 (3) Å	Cell parameters from 8192 reflections
b = 22.800 (5) Å	θ = 1.9–25.0°
c = 30.674 (6) Å	µ = 0.08 mm^−1
β = 97.15 (3)°	T = 133 K
V = 9511 (3) Å^3	Prismatic, colourless
Z = 14	0.58 × 0.55 × 0.55 mm

Data collection

Stoe-Siemens-Huber four circle diffractometer	33467 independent reflections
Radiation source: fine-focus sealed tube	29661 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
Detector resolution: 8.192 pixels/mm pixels mm^-1	θmax = 25.0°, θmin = 1.9°
phi scan	h = −16→16
Absorption correction: multi-scan SADABS (Sheldrick, 1997)	k = −27→27
Tmin = 0.956, Tmax = 0.958	l = 0→36
105749 measured reflections

Refinement

Refinement on F^2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F^2 > 2σ(F^2)] = 0.046	w = 1/[σ^2(Fo^2) + (0.0331P)^2 + 3.5222P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.104	(Δ/σ)max = 0.001
S = 1.13	Δρmax = 0.49 e Å^−3
33467 reflections	Δρmin = −0.22 e Å^−3
2101 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
1 restraint	Extinction coefficient: 0.00094 (7)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Secondary atom site location: difference Fourier map	Absolute structure parameter: −0.2 (4)

Special details

Experimental. Intensities were measured with a Siemens CCD area detector

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
C22A	0.54847 (19)	0.85333 (11)	0.17684 (9)	0.0374 (6)
C23A	0.6070 (2)	0.84957 (12)	0.14298 (10)	0.0429 (6)
H23A	0.6686	0.8301	0.1479	0.051*
C24A	0.5763 (2)	0.87383 (13)	0.10242 (10)	0.0476 (7)
H24A	0.6168	0.8711	0.0795	0.057*
C25A	0.4871 (2)	0.90200 (13)	0.09521 (10)	0.0488 (7)
H25A	0.4665	0.9193	0.0674	0.059*
C26A	0.4278 (2)	0.90524 (12)	0.12805 (10)	0.0463 (7)
H26A	0.3660	0.9245	0.1229	0.056*
C27A	0.4580 (2)	0.88047 (12)	0.16856 (9)	0.0418 (6)
H27A	0.4160	0.8821	0.1910	0.050*
C21A	0.5849 (2)	0.82994 (11)	0.22151 (9)	0.0452 (7)
H21A	0.6452	0.8513	0.2335	0.054*
H21B	0.5345	0.8364	0.2415	0.054*
O21A	0.60648 (13)	0.76712 (7)	0.21938 (6)	0.0403 (4)
C2'A	0.53009 (18)	0.73108 (11)	0.22098 (7)	0.0295 (5)
O2A	0.45077 (15)	0.74596 (8)	0.22825 (7)	0.0487 (5)
C2AA	0.55892 (17)	0.66926 (10)	0.20930 (7)	0.0270 (5)
H2AA	0.6287	0.6620	0.2220	0.032*
C2BA	0.55033 (18)	0.66341 (10)	0.15932 (7)	0.0296 (5)
H2B1	0.5842	0.6972	0.1476	0.036*
H2B2	0.4799	0.6658	0.1474	0.036*
C2CA	0.59282 (18)	0.60694 (11)	0.14249 (8)	0.0316 (5)
H2CA	0.5710	0.5734	0.1599	0.038*
C2DA	0.5524 (2)	0.59735 (12)	0.09422 (8)	0.0436 (7)
H2D1	0.4811	0.5916	0.0917	0.065*
H2D2	0.5832	0.5625	0.0831	0.065*
H2D3	0.5672	0.6317	0.0770	0.065*
C2EA	0.7051 (2)	0.60779 (13)	0.14822 (10)	0.0465 (7)
H2E1	0.7280	0.6392	0.1302	0.070*
H2E2	0.7296	0.5700	0.1390	0.070*
H2E3	0.7296	0.6147	0.1792	0.070*
N2A	0.49631 (14)	0.62604 (8)	0.22661 (6)	0.0264 (4)
H2A	0.4517	0.6077	0.2084	0.032*
C'1A	0.50456 (16)	0.61335 (9)	0.26948 (7)	0.0236 (5)
O1A	0.56588 (12)	0.63675 (7)	0.29662 (5)	0.0336 (4)
C1AA	0.43344 (16)	0.56623 (10)	0.28209 (7)	0.0252 (5)
H1AA	0.3901	0.5536	0.2551	0.030*
C1BA	0.36974 (11)	0.58919 (6)	0.31536 (5)	0.0292 (5)
H1B1	0.3405	0.6269	0.3044	0.035*
H1B2	0.4125	0.5973	0.3431	0.035*
C1CA	0.28664 (11)	0.54846 (6)	0.32544 (5)	0.0307 (5)
C1DA	0.23046 (11)	0.56592 (6)	0.35788 (5)	0.0448 (7)
H1DA	0.2448	0.6016	0.3733	0.054*
C1EA	0.1525 (2)	0.53054 (16)	0.36771 (10)	0.0572 (8)
H1EA	0.1132	0.5428	0.3894	0.069*
C1FA	0.1324 (2)	0.47826 (16)	0.34621 (11)	0.0569 (8)
H1FA	0.0804	0.4540	0.3534	0.068*
C1GA	0.1887 (2)	0.46148 (14)	0.31403 (10)	0.0507 (7)
H1GA	0.1753	0.4254	0.2990	0.061*
C1HA	0.26466 (19)	0.49667 (12)	0.30351 (8)	0.0373 (6)
H1HA	0.3019	0.4849	0.2809	0.045*
N1A	0.49066 (13)	0.51590 (8)	0.30012 (6)	0.0243 (4)
H1A	0.5232	0.5186	0.3267	0.029*
C5A	0.49535 (17)	0.46582 (10)	0.27769 (7)	0.0269 (5)
O0A	0.45706 (13)	0.45733 (7)	0.24025 (5)	0.0346 (4)
OA	0.54930 (12)	0.42618 (7)	0.30310 (5)	0.0341 (4)
C4A	0.53899 (19)	0.36325 (11)	0.29385 (10)	0.0401 (6)
C3A	0.4326 (2)	0.34522 (13)	0.29423 (11)	0.0496 (7)
H3A1	0.4093	0.3593	0.3213	0.074*
H3A2	0.4276	0.3024	0.2929	0.074*
H3A3	0.3923	0.3623	0.2687	0.074*
C2A	0.6020 (2)	0.33620 (12)	0.33267 (11)	0.0559 (8)
H2A1	0.6704	0.3488	0.3327	0.084*
H2A2	0.5983	0.2934	0.3305	0.084*
H2A3	0.5782	0.3489	0.3600	0.084*
C1A	0.5773 (2)	0.34823 (8)	0.25095 (7)	0.0552 (8)
H1A1	0.5376	0.3685	0.2267	0.083*
H1A2	0.5730	0.3058	0.2461	0.083*
H1A3	0.6460	0.3608	0.2523	0.083*
C22B	0.99643 (15)	−0.19620 (8)	0.20889 (6)	0.0370 (6)
C23B	0.95827 (15)	−0.25119 (7)	0.19693 (6)	0.0589 (8)
H23B	0.9830	−0.2728	0.1742	0.071*
C24B	0.8838 (3)	−0.27411 (15)	0.21849 (12)	0.0665 (10)
H24B	0.8585	−0.3120	0.2107	0.080*
C25B	0.8461 (2)	−0.24318 (14)	0.25069 (10)	0.0540 (8)
H25B	0.7938	−0.2589	0.2646	0.065*
C26B	0.8850 (2)	−0.18859 (13)	0.26280 (9)	0.0458 (7)
H26B	0.8602	−0.1672	0.2856	0.055*
C27B	0.9596 (2)	−0.16517 (12)	0.24186 (8)	0.0385 (6)
H27B	0.9856	−0.1276	0.2502	0.046*
C21B	1.0790 (2)	−0.17304 (12)	0.18590 (10)	0.0473 (7)
H21C	1.1426	−0.1886	0.2000	0.057*
H21D	1.0701	−0.1855	0.1547	0.057*
O21B	1.07838 (13)	−0.10987 (8)	0.18865 (6)	0.0391 (4)
C2'B	1.14453 (18)	−0.08095 (13)	0.16902 (8)	0.0381 (6)
O2B	1.20507 (16)	−0.10449 (10)	0.14986 (8)	0.0670 (7)
C2AB	1.13696 (17)	−0.01500 (11)	0.17326 (8)	0.0315 (5)
H2AB	1.1439	0.0031	0.1441	0.038*
C2BB	1.22079 (17)	0.00685 (12)	0.20668 (8)	0.0358 (6)
H2B3	1.2110	−0.0089	0.2359	0.043*
H2B4	1.2832	−0.0096	0.1989	0.043*
C2CB	1.2319 (2)	0.07315 (13)	0.21050 (10)	0.0494 (7)
H2CB	1.1658	0.0905	0.2131	0.059*
C2DB	1.3006 (3)	0.08836 (16)	0.25193 (12)	0.0696 (10)
H2D4	1.3647	0.0698	0.2507	0.104*
H2D5	1.2724	0.0740	0.2778	0.104*
H2D6	1.3089	0.1310	0.2540	0.104*
C2EB	1.2700 (3)	0.09931 (18)	0.17041 (14)	0.0796 (12)
H2E4	1.3373	0.0856	0.1689	0.119*
H2E5	1.2697	0.1422	0.1726	0.119*
H2E6	1.2277	0.0870	0.1439	0.119*
N2B	1.04338 (13)	0.00301 (9)	0.18645 (6)	0.0279 (4)
H2B	1.0424	0.0203	0.2120	0.033*
C1'B	0.95913 (17)	−0.00595 (10)	0.16088 (7)	0.0259 (5)
O1B	0.95500 (12)	−0.02370 (8)	0.12301 (5)	0.0354 (4)
C1AB	0.86768 (15)	0.00775 (9)	0.18272 (7)	0.0226 (5)
H1AB	0.8893	0.0172	0.2143	0.027*
C1BB	0.79878 (10)	−0.04517 (6)	0.18110 (4)	0.0276 (5)
H1B3	0.7690	−0.0523	0.1505	0.033*
H1B4	0.8362	−0.0806	0.1918	0.033*
C1CB	0.71889 (10)	−0.03285 (6)	0.20986 (4)	0.0284 (5)
C1DB	0.73810 (10)	−0.04003 (6)	0.25511 (4)	0.0381 (6)
H1DB	0.7993	−0.0556	0.2679	0.046*
C1EB	0.6668 (2)	−0.02421 (14)	0.28157 (9)	0.0540 (8)
H1EB	0.6795	−0.0293	0.3125	0.065*
C1FB	0.5782 (2)	−0.00126 (15)	0.26340 (11)	0.0587 (9)
H1FB	0.5302	0.0100	0.2816	0.070*
C1GB	0.5597 (2)	0.00525 (13)	0.21860 (11)	0.0505 (8)
H1GB	0.4982	0.0205	0.2058	0.061*
C1HB	0.62959 (18)	−0.01017 (11)	0.19211 (9)	0.0364 (6)
H1HB	0.6160	−0.0051	0.1612	0.044*
N1B	0.81676 (13)	0.05870 (8)	0.16257 (6)	0.0243 (4)
H1B	0.7964	0.0587	0.1342	0.029*
C5B	0.80060 (17)	0.10561 (10)	0.18691 (7)	0.0281 (5)
O0B	0.83790 (13)	0.11378 (7)	0.22450 (5)	0.0356 (4)
OB	0.73811 (13)	0.14287 (7)	0.16343 (5)	0.0380 (4)
C4B	0.6954 (2)	0.19227 (11)	0.18581 (9)	0.0411 (6)
C3B	0.6286 (3)	0.22039 (13)	0.14852 (11)	0.0616 (9)
H3B1	0.6674	0.2320	0.1252	0.092*
H3B2	0.5972	0.2551	0.1594	0.092*
H3B3	0.5779	0.1922	0.1368	0.092*
C2B	0.7745 (2)	0.23524 (12)	0.20373 (10)	0.0476 (7)
H2B5	0.8179	0.2167	0.2276	0.071*
H2B6	0.7438	0.2700	0.2149	0.071*
H2B7	0.8129	0.2468	0.1802	0.071*
C1B	0.6364 (2)	0.16882 (9)	0.22029 (8)	0.0520 (8)
H1B5	0.5855	0.1422	0.2065	0.078*
H1B6	0.6054	0.2015	0.2341	0.078*
H1B7	0.6800	0.1475	0.2426	0.078*
C22C	1.13091 (15)	−0.10202 (9)	0.01759 (7)	0.0497 (7)
C23C	1.09556 (15)	−0.13790 (9)	0.04873 (7)	0.0666 (10)
H23C	1.1096	−0.1291	0.0791	0.080*
C24C	1.0391 (3)	−0.18709 (17)	0.03480 (14)	0.0702 (11)
H24C	1.0149	−0.2118	0.0560	0.084*
C25C	1.0184 (2)	−0.19987 (15)	−0.00849 (14)	0.0650 (10)
H25C	0.9797	−0.2332	−0.0177	0.078*
C26C	1.0539 (2)	−0.16414 (15)	−0.03876 (12)	0.0600 (8)
H26C	1.0397	−0.1731	−0.0691	0.072*
C27C	1.1099 (2)	−0.11532 (14)	−0.02604 (10)	0.0488 (7)
H27C	1.1337	−0.0910	−0.0475	0.059*
C21C	1.1889 (2)	−0.04825 (18)	0.03206 (12)	0.0684 (10)
H21E	1.2379	−0.0579	0.0575	0.082*
H21F	1.2248	−0.0344	0.0079	0.082*
O21C	1.12448 (15)	−0.00191 (10)	0.04419 (6)	0.0562 (6)
C2'C	1.0842 (2)	0.03383 (14)	0.01206 (9)	0.0491 (8)
O2C	1.11037 (19)	0.03629 (12)	−0.02366 (7)	0.0770 (7)
C2AC	0.9997 (2)	0.06831 (12)	0.02701 (8)	0.0406 (6)
H2AC	0.9686	0.0924	0.0018	0.049*
C2BC	1.0343 (2)	0.10970 (13)	0.06548 (9)	0.0459 (7)
H2B8	1.0802	0.0879	0.0871	0.055*
H2B9	1.0716	0.1424	0.0542	0.055*
C2CC	0.9529 (2)	0.13555 (13)	0.08914 (9)	0.0439 (7)
H2CC	0.9215	0.1019	0.1031	0.053*
C2DC	0.8713 (3)	0.16622 (15)	0.05919 (11)	0.0632 (9)
H2D7	0.8995	0.1983	0.0435	0.095*
H2D8	0.8227	0.1821	0.0769	0.095*
H2D9	0.8394	0.1380	0.0379	0.095*
C2EC	0.9966 (3)	0.17540 (16)	0.12641 (11)	0.0636 (9)
H2E7	1.0282	0.2092	0.1142	0.095*
H2E8	1.0455	0.1535	0.1461	0.095*
H2E9	0.9442	0.1891	0.1429	0.095*
N2C	0.92740 (15)	0.02664 (9)	0.03899 (6)	0.0340 (5)
H2C	0.9400	0.0081	0.0642	0.041*
C1'C	0.84280 (19)	0.01485 (11)	0.01390 (8)	0.0327 (6)
O1C	0.81610 (14)	0.04026 (9)	−0.02071 (6)	0.0488 (5)
C1AC	0.78428 (17)	−0.03566 (11)	0.03007 (7)	0.0295 (5)
H1AC	0.8049	−0.0415	0.0622	0.035*
C1BC	0.80928 (11)	−0.09096 (7)	0.00518 (5)	0.0329 (5)
H1B8	0.7806	−0.0872	−0.0259	0.040*
H1B9	0.8816	−0.0935	0.0059	0.040*
C1CC	0.77231 (11)	−0.14710 (7)	0.02359 (5)	0.0378 (6)
C1DC	0.81290 (11)	−0.16712 (7)	0.06469 (5)	0.0507 (8)
H1DC	0.8614	−0.1445	0.0820	0.061*
C1EC	0.7820 (3)	−0.22047 (17)	0.08027 (14)	0.0740 (11)
H1EC	0.8101	−0.2345	0.1082	0.089*
C1FC	0.7116 (4)	−0.25271 (18)	0.05574 (19)	0.0992 (15)
H1FC	0.6907	−0.2890	0.0667	0.119*
C1GC	0.6707 (4)	−0.23276 (18)	0.01505 (17)	0.0920 (14)
H1GC	0.6211	−0.2551	−0.0019	0.110*
C1HC	0.7019 (3)	−0.18042 (14)	−0.00087 (12)	0.0596 (8)
H1HC	0.6744	−0.1672	−0.0291	0.072*
N1C	0.67986 (14)	−0.02385 (9)	0.02295 (6)	0.0293 (4)
H1C	0.6410	−0.0435	0.0031	0.035*
C5C	0.64373 (17)	0.01782 (10)	0.04743 (7)	0.0289 (5)
O0C	0.69124 (13)	0.04255 (8)	0.07838 (5)	0.0395 (4)
OC	0.54758 (12)	0.02800 (7)	0.03375 (5)	0.0331 (4)
C4C	0.49780 (19)	0.07919 (11)	0.05025 (8)	0.0348 (6)
C3C	0.5464 (2)	0.13461 (12)	0.03685 (9)	0.0451 (7)
H3C1	0.6135	0.1368	0.0521	0.068*
H3C2	0.5087	0.1687	0.0447	0.068*
H3C3	0.5485	0.1343	0.0050	0.068*
C2C	0.4958 (2)	0.07538 (12)	0.09953 (8)	0.0424 (7)
H2C1	0.4722	0.0365	0.1070	0.064*
H2C2	0.4517	0.1056	0.1087	0.064*
H2C3	0.5623	0.0816	0.1147	0.064*
C1C	0.39460 (13)	0.07337 (11)	0.02632 (8)	0.0475 (7)
H1C1	0.3976	0.0709	−0.0054	0.071*
H1C2	0.3556	0.1077	0.0326	0.071*
H1C3	0.3639	0.0378	0.0362	0.071*
C22D	−0.20825 (12)	0.84985 (8)	0.37841 (6)	0.0413 (6)
C23D	−0.25139 (12)	0.89825 (8)	0.39585 (6)	0.0523 (8)
H23D	−0.2120	0.9251	0.4140	0.063*
C24D	−0.3528 (2)	0.90742 (17)	0.38667 (10)	0.0582 (9)
H24D	−0.3830	0.9402	0.3987	0.070*
C25D	−0.4082 (2)	0.86799 (18)	0.35989 (12)	0.0664 (10)
H25D	−0.4772	0.8739	0.3537	0.080*
C26D	−0.3665 (2)	0.82053 (17)	0.34196 (11)	0.0623 (9)
H26D	−0.4056	0.7945	0.3229	0.075*
C27D	−0.2665 (2)	0.81107 (14)	0.35194 (9)	0.0489 (7)
H27D	−0.2374	0.7775	0.3405	0.059*
C21D	−0.09914 (19)	0.83749 (12)	0.39011 (9)	0.0381 (6)
H21G	−0.0805	0.8424	0.4221	0.046*
H21H	−0.0847	0.7965	0.3823	0.046*
O21D	−0.04237 (12)	0.87789 (7)	0.36618 (5)	0.0350 (4)
C2'D	0.05365 (19)	0.86769 (10)	0.37101 (8)	0.0333 (6)
O2D	0.09237 (14)	0.82689 (8)	0.39117 (7)	0.0541 (5)
C2AD	0.11032 (18)	0.91171 (10)	0.34666 (8)	0.0320 (5)
H2AD	0.1054	0.8995	0.3152	0.038*
C2BD	0.21842 (19)	0.91282 (12)	0.36527 (9)	0.0411 (6)
H2BX	0.2423	0.8719	0.3691	0.049*
H2BY	0.2249	0.9314	0.3947	0.049*
C2CD	0.2843 (2)	0.94583 (13)	0.33649 (10)	0.0487 (7)
H2CD	0.2463	0.9800	0.3229	0.058*
C2DD	0.3751 (3)	0.96933 (18)	0.36484 (14)	0.0745 (11)
H2DX	0.4103	0.9368	0.3807	0.112*
H2DY	0.3551	0.9977	0.3860	0.112*
H2DZ	0.4184	0.9886	0.3461	0.112*
C2ED	0.3119 (2)	0.90719 (15)	0.29990 (11)	0.0591 (8)
H2EX	0.3524	0.9296	0.2816	0.089*
H2EY	0.2521	0.8937	0.2819	0.089*
H2EZ	0.3492	0.8733	0.3125	0.089*
N2D	0.06903 (15)	0.97032 (8)	0.34843 (6)	0.0295 (4)
H2D	0.0676	0.9861	0.3745	0.035*
C1'D	0.03330 (16)	1.00186 (10)	0.31372 (7)	0.0230 (5)
O1D	0.02701 (13)	0.98323 (7)	0.27582 (5)	0.0346 (4)
C1AD	−0.00272 (16)	1.06219 (10)	0.32494 (7)	0.0243 (5)
H1AD	0.0362	1.0750	0.3531	0.029*
C1BD	−0.11161 (10)	1.05814 (6)	0.33262 (5)	0.0290 (5)
H1BX	−0.1525	1.0511	0.3042	0.035*
H1BY	−0.1202	1.0243	0.3520	0.035*
C1CD	−0.14685 (10)	1.11329 (6)	0.35321 (5)	0.0292 (5)
C1DD	−0.18018 (10)	1.16049 (6)	0.32678 (5)	0.0480 (7)
H1DD	−0.1831	1.1579	0.2957	0.058*
C1ED	−0.2094 (3)	1.21189 (14)	0.34638 (11)	0.0581 (8)
H1ED	−0.2309	1.2446	0.3285	0.070*
C1FD	−0.2074 (2)	1.21573 (13)	0.39101 (10)	0.0481 (7)
H1FD	−0.2293	1.2505	0.4039	0.058*
C1GD	−0.1741 (2)	1.16961 (14)	0.41698 (10)	0.0503 (8)
H1GD	−0.1714	1.1725	0.4480	0.060*
C1HD	−0.14387 (19)	1.11839 (12)	0.39803 (8)	0.0400 (6)
H1HD	−0.1208	1.0864	0.4163	0.048*
N1D	0.01247 (14)	1.10479 (8)	0.29155 (6)	0.0263 (4)
H1D	−0.0171	1.1000	0.2646	0.032*
C5D	0.07103 (17)	1.15161 (10)	0.30090 (7)	0.0292 (5)
O0D	0.12130 (13)	1.16002 (8)	0.33602 (5)	0.0392 (4)
OD	0.06738 (13)	1.18664 (7)	0.26538 (5)	0.0380 (4)
C4D	0.1025 (2)	1.24790 (11)	0.26940 (9)	0.0424 (7)
C3D	0.2105 (2)	1.25126 (14)	0.28680 (12)	0.0590 (8)
H3D1	0.2203	1.2373	0.3173	0.088*
H3D2	0.2329	1.2920	0.2857	0.088*
H3D3	0.2481	1.2266	0.2687	0.088*
C2D	0.0860 (3)	1.26871 (14)	0.22193 (10)	0.0616 (9)
H2DA	0.1227	1.2435	0.2038	0.092*
H2DB	0.1089	1.3093	0.2203	0.092*
H2DC	0.0157	1.2667	0.2111	0.092*
C1D	0.03859 (18)	1.28065 (9)	0.29705 (9)	0.0544 (8)
H1D1	−0.0301	1.2780	0.2837	0.082*
H1D2	0.0588	1.3219	0.2990	0.082*
H1D3	0.0451	1.2635	0.3266	0.082*
C22E	−0.03455 (15)	0.53100 (10)	0.15323 (8)	0.0513 (8)
C23E	−0.00827 (15)	0.52908 (9)	0.19846 (8)	0.0983 (18)
H23E	0.0069	0.5642	0.2146	0.118*
C24E	−0.0045 (4)	0.4763 (4)	0.21949 (16)	0.135 (3)
H24E	0.0135	0.4747	0.2504	0.161*
C25E	−0.0266 (3)	0.4254 (3)	0.1964 (2)	0.110 (2)
H25E	−0.0236	0.3888	0.2113	0.132*
C26E	−0.0523 (3)	0.42752 (17)	0.15291 (15)	0.0744 (11)
H26E	−0.0680	0.3923	0.1370	0.089*
C27E	−0.0561 (2)	0.48032 (14)	0.13114 (11)	0.0533 (8)
H27E	−0.0742	0.4813	0.1002	0.064*
C21E	−0.0329 (2)	0.58779 (15)	0.12975 (17)	0.0827 (13)
H21I	−0.0760	0.5864	0.1014	0.099*
H21J	−0.0550	0.6201	0.1477	0.099*
O21E	0.06995 (14)	0.59598 (9)	0.12270 (9)	0.0661 (7)
C2'E	0.0954 (2)	0.64931 (12)	0.11088 (9)	0.0427 (6)
O2E	0.04064 (17)	0.69014 (10)	0.10731 (9)	0.0721 (7)
C2AE	0.20420 (17)	0.65304 (10)	0.10558 (8)	0.0306 (5)
H2AE	0.2389	0.6711	0.1329	0.037*
C2BE	0.21962 (18)	0.69313 (11)	0.06732 (8)	0.0350 (6)
H2BZ	0.1725	0.7261	0.0667	0.042*
H2BA	0.2039	0.6709	0.0396	0.042*
C2CE	0.3231 (2)	0.71822 (11)	0.06867 (9)	0.0387 (6)
H2CE	0.3710	0.6850	0.0715	0.046*
C2DE	0.3482 (2)	0.75928 (13)	0.10781 (10)	0.0521 (8)
H2DD	0.4148	0.7748	0.1076	0.078*
H2DE	0.3447	0.7376	0.1352	0.078*
H2DF	0.3011	0.7918	0.1058	0.078*
C2EE	0.3325 (2)	0.75066 (14)	0.02587 (11)	0.0560 (8)
H2EA	0.2843	0.7826	0.0221	0.084*
H2EB	0.3202	0.7233	0.0011	0.084*
H2EC	0.3989	0.7669	0.0269	0.084*
N2E	0.24549 (14)	0.59503 (8)	0.10116 (6)	0.0280 (4)
H2E	0.2375	0.5784	0.0751	0.034*
C1'E	0.29493 (15)	0.56530 (10)	0.13446 (7)	0.0256 (5)
O1E	0.32607 (12)	0.58761 (7)	0.16999 (5)	0.0340 (4)
C1AE	0.30697 (16)	0.50017 (10)	0.12604 (7)	0.0253 (5)
H1AE	0.2838	0.4919	0.0944	0.030*
C1BE	0.24179 (11)	0.46575 (7)	0.15488 (5)	0.0335 (6)
H1BZ	0.2638	0.4741	0.1862	0.040*
H1BA	0.1728	0.4791	0.1483	0.040*
C1CE	0.24668 (11)	0.40000 (7)	0.14689 (5)	0.0337 (6)
C1DE	0.18311 (11)	0.37421 (7)	0.11350 (5)	0.0398 (6)
H1DE	0.1340	0.3970	0.0967	0.048*
C1EE	0.1923 (2)	0.31486 (13)	0.10508 (10)	0.0511 (7)
H1EE	0.1490	0.2971	0.0822	0.061*
C1FE	0.2627 (2)	0.28116 (13)	0.12910 (11)	0.0551 (8)
H1FE	0.2679	0.2405	0.1230	0.066*
C1GE	0.3252 (3)	0.30679 (13)	0.16197 (11)	0.0584 (8)
H1GE	0.3745	0.2840	0.1786	0.070*
C1HE	0.3166 (2)	0.36595 (12)	0.17089 (9)	0.0474 (7)
H1HE	0.3597	0.3833	0.1940	0.057*
N1E	0.40896 (13)	0.48256 (8)	0.13539 (6)	0.0272 (4)
H1E	0.4422	0.4903	0.1612	0.033*
C5E	0.45322 (17)	0.45414 (10)	0.10430 (8)	0.0293 (5)
O0E	0.41758 (13)	0.44754 (8)	0.06641 (5)	0.0384 (4)
OE	0.54298 (12)	0.43575 (8)	0.12159 (6)	0.0380 (4)
C4E	0.60272 (19)	0.40005 (12)	0.09507 (9)	0.0425 (7)
C3E	0.5468 (2)	0.34539 (13)	0.07821 (10)	0.0527 (8)
H3E1	0.5165	0.3273	0.1022	0.079*
H3E2	0.5923	0.3175	0.0672	0.079*
H3E3	0.4955	0.3561	0.0544	0.079*
C2E	0.6900 (2)	0.38464 (15)	0.12847 (12)	0.0613 (9)
H2ED	0.7206	0.4207	0.1410	0.092*
H2EE	0.7381	0.3623	0.1141	0.092*
H2EF	0.6678	0.3609	0.1520	0.092*
C1E	0.63436 (18)	0.43637 (11)	0.05781 (5)	0.0680 (10)
H1E1	0.5763	0.4476	0.0376	0.102*
H1E2	0.6788	0.4132	0.0420	0.102*
H1E3	0.6684	0.4717	0.0698	0.102*
C22F	1.11204 (12)	0.69224 (8)	0.29753 (5)	0.0302 (5)
C23F	1.11331 (11)	0.64485 (8)	0.26912 (5)	0.0368 (6)
H23F	1.0699	0.6127	0.2711	0.044*
C24F	1.17811 (18)	0.64466 (12)	0.23784 (8)	0.0365 (6)
H24F	1.1790	0.6123	0.2184	0.044*
C25F	1.24143 (18)	0.69120 (12)	0.23477 (8)	0.0352 (6)
H25F	1.2854	0.6910	0.2131	0.042*
C26F	1.24055 (19)	0.73789 (12)	0.26317 (8)	0.0367 (6)
H26F	1.2846	0.7698	0.2614	0.044*
C27F	1.17559 (17)	0.73835 (11)	0.29421 (8)	0.0338 (6)
H27F	1.1748	0.7709	0.3135	0.041*
C21F	1.0432 (2)	0.69580 (13)	0.33193 (9)	0.0439 (7)
H21K	1.0814	0.6962	0.3615	0.053*
H21L	1.0046	0.7326	0.3282	0.053*
O21F	0.97723 (12)	0.64579 (8)	0.32792 (5)	0.0354 (4)
C2'F	0.89569 (17)	0.65140 (11)	0.34706 (8)	0.0311 (5)
O2F	0.87632 (14)	0.69383 (8)	0.36693 (7)	0.0506 (5)
C2AF	0.83218 (16)	0.59645 (10)	0.34121 (7)	0.0276 (5)
H2AF	0.8660	0.5648	0.3600	0.033*
C2BF	0.81533 (18)	0.57399 (11)	0.29396 (8)	0.0318 (5)
H2BB	0.8799	0.5682	0.2833	0.038*
H2BC	0.7791	0.6042	0.2752	0.038*
C2CF	0.75788 (19)	0.51647 (11)	0.28894 (8)	0.0367 (6)
H2CF	0.6969	0.5214	0.3034	0.044*
C2DF	0.7271 (2)	0.50281 (13)	0.24074 (9)	0.0464 (7)
H2DG	0.6851	0.5344	0.2274	0.070*
H2DH	0.6907	0.4657	0.2381	0.070*
H2DI	0.7858	0.4995	0.2256	0.070*
C2EF	0.8168 (3)	0.46623 (13)	0.31152 (11)	0.0594 (9)
H2EG	0.7785	0.4299	0.3075	0.089*
H2EH	0.8316	0.4747	0.3430	0.089*
H2EI	0.8784	0.4616	0.2987	0.089*
N2F	0.73877 (13)	0.60826 (9)	0.35683 (6)	0.0276 (4)
H2F	0.6881	0.6171	0.3374	0.033*
C1'F	0.72544 (17)	0.60641 (10)	0.39921 (7)	0.0276 (5)
O1F	0.78940 (13)	0.58958 (8)	0.42800 (5)	0.0420 (4)
C1AF	0.62736 (17)	0.63037 (10)	0.40873 (7)	0.0265 (5)
H1AF	0.5811	0.6303	0.3808	0.032*
C1BF	0.64245 (11)	0.69387 (6)	0.42459 (5)	0.0314 (5)
H1BB	0.6796	0.6936	0.4544	0.038*
H1BC	0.6829	0.7146	0.4049	0.038*
C1CF	0.54747 (11)	0.72774 (6)	0.42597 (5)	0.0313 (5)
C1DF	0.47819 (11)	0.73169 (6)	0.38893 (5)	0.0395 (6)
H1DF	0.4879	0.7114	0.3628	0.047*
C1EF	0.3939 (2)	0.76591 (13)	0.39056 (11)	0.0516 (8)
H1EF	0.3461	0.7685	0.3654	0.062*
C1FF	0.3792 (2)	0.79570 (13)	0.42787 (12)	0.0559 (8)
H1FF	0.3221	0.8192	0.4286	0.067*
C1GF	0.4481 (3)	0.79122 (13)	0.46424 (11)	0.0556 (8)
H1GF	0.4380	0.8117	0.4903	0.067*
C1HF	0.5318 (2)	0.75757 (12)	0.46378 (9)	0.0435 (7)
H1HF	0.5784	0.7549	0.4893	0.052*
N1F	0.58453 (15)	0.59553 (9)	0.44107 (6)	0.0312 (4)
H1F	0.5809	0.6094	0.4676	0.037*
C5F	0.55075 (17)	0.54214 (11)	0.42988 (7)	0.0302 (5)
O0F	0.55360 (14)	0.52061 (7)	0.39369 (5)	0.0383 (4)
OF	0.51320 (13)	0.51572 (8)	0.46340 (5)	0.0390 (4)
C4F	0.4789 (2)	0.45490 (13)	0.45905 (9)	0.0468 (7)
C3F	0.3934 (3)	0.44992 (19)	0.42287 (12)	0.0852 (14)
H3F1	0.3442	0.4799	0.4271	0.128*
H3F2	0.3637	0.4109	0.4238	0.128*
H3F3	0.4171	0.4557	0.3943	0.128*
C2F	0.4446 (2)	0.44349 (14)	0.50363 (10)	0.0541 (8)
H2F1	0.5000	0.4488	0.5268	0.081*
H2F2	0.4199	0.4032	0.5046	0.081*
H2F3	0.3920	0.4711	0.5082	0.081*
C1F	0.56146 (17)	0.41470 (8)	0.45096 (13)	0.0819 (12)
H1F1	0.5845	0.4248	0.4229	0.123*
H1F2	0.5381	0.3740	0.4499	0.123*
H1F3	0.6157	0.4190	0.4748	0.123*
C22G	−0.15889 (13)	0.08786 (8)	0.52278 (6)	0.0423 (6)
C23G	−0.08071 (13)	0.12499 (8)	0.53663 (6)	0.0410 (6)
H23G	−0.0149	0.1114	0.5379	0.049*
C24G	−0.0995 (2)	0.18172 (13)	0.54853 (9)	0.0457 (7)
H24G	−0.0461	0.2071	0.5580	0.055*
C25G	−0.1945 (2)	0.20217 (14)	0.54686 (10)	0.0498 (7)
H25G	−0.2065	0.2416	0.5548	0.060*
C26G	−0.2721 (2)	0.16496 (14)	0.53359 (10)	0.0518 (8)
H26G	−0.3378	0.1785	0.5330	0.062*
C27G	−0.2544 (2)	0.10846 (14)	0.52122 (10)	0.0487 (7)
H27G	−0.3080	0.0833	0.5115	0.058*
C21G	−0.1423 (2)	0.02665 (14)	0.50767 (11)	0.0546 (8)
H21M	−0.1729	−0.0017	0.5263	0.066*
H21N	−0.1731	0.0216	0.4769	0.066*
O21	−0.03915 (14)	0.01588 (9)	0.51051 (6)	0.0507 (5)
C2'G	−0.0047 (2)	−0.02612 (12)	0.48738 (9)	0.0445 (7)
O2G	−0.05698 (17)	−0.05773 (10)	0.46361 (8)	0.0681 (7)
C2AG	0.10549 (19)	−0.03106 (11)	0.49778 (8)	0.0349 (6)
H2AG	0.1297	−0.0571	0.4752	0.042*
C2BG	0.1330 (2)	−0.05939 (12)	0.54276 (9)	0.0448 (7)
H2BD	0.1145	−0.0324	0.5656	0.054*
H2BE	0.2052	−0.0646	0.5478	0.054*
C2CG	0.0831 (2)	−0.11972 (13)	0.54813 (10)	0.0493 (7)
H2CG	0.0109	−0.1155	0.5387	0.059*
C2DG	0.0982 (3)	−0.13776 (14)	0.59600 (11)	0.0609 (9)
H2DJ	0.0678	−0.1762	0.5993	0.091*
H2DK	0.0678	−0.1087	0.6136	0.091*
H2DL	0.1687	−0.1401	0.6062	0.091*
C2EG	0.1235 (3)	−0.16557 (15)	0.51905 (11)	0.0778 (12)
H2EJ	0.1954	−0.1664	0.5251	0.117*
H2EK	0.1040	−0.1556	0.4881	0.117*
H2EL	0.0971	−0.2042	0.5253	0.117*
N2G	0.15328 (15)	0.02607 (9)	0.49556 (6)	0.0328 (5)
H2G	0.1893	0.0404	0.5189	0.039*
C1'G	0.14217 (18)	0.05622 (11)	0.45840 (7)	0.0317 (5)
O1G	0.09502 (16)	0.03662 (8)	0.42480 (6)	0.0514 (5)
C1AG	0.18570 (18)	0.11757 (10)	0.45876 (7)	0.0305 (5)
H1AG	0.2269	0.1243	0.4876	0.037*
C1BG	0.10175 (10)	0.16235 (6)	0.45345 (5)	0.0337 (6)
H1BD	0.0628	0.1569	0.4243	0.040*
H1BE	0.0577	0.1549	0.4761	0.040*
C1CG	0.13768 (10)	0.22531 (6)	0.45751 (5)	0.0329 (6)
C1DG	0.15406 (10)	0.25209 (6)	0.49848 (5)	0.0377 (6)
H1DG	0.1415	0.2315	0.5241	0.045*
C1EG	0.1891 (2)	0.30944 (14)	0.50154 (10)	0.0497 (8)
H1EG	0.2010	0.3278	0.5295	0.060*
C1FG	0.2069 (2)	0.33998 (13)	0.46463 (12)	0.0555 (8)
H1FG	0.2302	0.3792	0.4670	0.067*
C1GG	0.1906 (3)	0.31334 (14)	0.42462 (11)	0.0646 (9)
H1GG	0.2028	0.3341	0.3990	0.078*
C1HG	0.1561 (2)	0.25594 (13)	0.42113 (9)	0.0529 (8)
H1HG	0.1453	0.2378	0.3931	0.064*
N1G	0.24716 (15)	0.12307 (9)	0.42371 (6)	0.0344 (5)
H1G	0.2199	0.1195	0.3963	0.041*
C5G	0.34381 (19)	0.13338 (11)	0.43164 (7)	0.0339 (6)
O0G	0.39066 (13)	0.13643 (9)	0.46792 (5)	0.0446 (5)
OG	0.38176 (12)	0.13945 (8)	0.39337 (5)	0.0383 (4)
C4G	0.4869 (2)	0.15301 (14)	0.39284 (9)	0.0462 (7)
C3G	0.5490 (2)	0.10278 (16)	0.41354 (11)	0.0622 (9)
H3G1	0.5391	0.0990	0.4445	0.093*
H3G2	0.6186	0.1107	0.4114	0.093*
H3G3	0.5295	0.0662	0.3980	0.093*
C2G	0.4943 (2)	0.15718 (17)	0.34405 (10)	0.0616 (9)
H2G1	0.4768	0.1193	0.3301	0.092*
H2G2	0.5618	0.1675	0.3396	0.092*
H2G3	0.4491	0.1874	0.3309	0.092*
C1G	0.5119 (3)	0.21083 (16)	0.41532 (11)	0.0683 (10)
H1G1	0.4665	0.2411	0.4023	0.102*
H1G2	0.5795	0.2218	0.4116	0.102*
H1G3	0.5058	0.2072	0.4467	0.102*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C22A	0.0433 (15)	0.0229 (13)	0.0470 (16)	−0.0142 (11)	0.0092 (12)	−0.0027 (11)
C23A	0.0365 (15)	0.0354 (15)	0.0575 (18)	−0.0047 (12)	0.0086 (13)	−0.0023 (13)
C24A	0.0465 (17)	0.0456 (17)	0.0534 (18)	−0.0092 (14)	0.0170 (14)	0.0029 (14)
C25A	0.0524 (18)	0.0421 (16)	0.0514 (17)	−0.0123 (14)	0.0048 (14)	0.0124 (13)
C26A	0.0378 (15)	0.0382 (16)	0.0626 (19)	−0.0064 (12)	0.0051 (14)	0.0037 (14)
C27A	0.0406 (16)	0.0364 (15)	0.0509 (17)	−0.0121 (12)	0.0157 (13)	−0.0053 (13)
C21A	0.0620 (19)	0.0271 (14)	0.0455 (16)	−0.0155 (13)	0.0027 (14)	−0.0013 (12)
O21A	0.0384 (10)	0.0310 (10)	0.0502 (11)	−0.0113 (8)	0.0000 (8)	0.0006 (8)
C2'A	0.0331 (14)	0.0301 (13)	0.0247 (12)	−0.0083 (11)	0.0013 (10)	0.0015 (10)
O2A	0.0474 (12)	0.0342 (11)	0.0697 (14)	−0.0045 (9)	0.0270 (10)	−0.0025 (9)
C2AA	0.0280 (12)	0.0255 (12)	0.0268 (12)	−0.0046 (10)	0.0003 (10)	0.0020 (9)
C2BA	0.0336 (13)	0.0296 (13)	0.0258 (12)	−0.0032 (10)	0.0038 (10)	0.0079 (10)
C2CA	0.0381 (13)	0.0278 (12)	0.0297 (12)	−0.0043 (11)	0.0070 (10)	0.0037 (10)
C2DA	0.0622 (18)	0.0392 (15)	0.0312 (14)	−0.0022 (14)	0.0129 (13)	0.0001 (12)
C2EA	0.0390 (15)	0.0463 (16)	0.0567 (17)	0.0007 (13)	0.0160 (13)	0.0016 (14)
N2A	0.0288 (10)	0.0264 (10)	0.0225 (9)	−0.0066 (8)	−0.0024 (8)	0.0015 (8)
C'1A	0.0265 (11)	0.0200 (11)	0.0230 (11)	0.0027 (9)	−0.0021 (9)	0.0013 (9)
O1A	0.0383 (9)	0.0336 (9)	0.0259 (8)	−0.0088 (8)	−0.0070 (7)	0.0023 (7)
C1AA	0.0280 (12)	0.0240 (12)	0.0217 (11)	0.0007 (10)	−0.0043 (9)	0.0019 (9)
C1BA	0.0343 (13)	0.0252 (12)	0.0269 (12)	0.0031 (10)	−0.0006 (10)	0.0002 (10)
C1CA	0.0308 (13)	0.0331 (13)	0.0278 (12)	0.0066 (10)	0.0017 (10)	0.0057 (10)
C1DA	0.0451 (16)	0.0502 (17)	0.0401 (15)	0.0064 (13)	0.0094 (12)	−0.0026 (13)
C1EA	0.0449 (17)	0.083 (2)	0.0475 (17)	0.0022 (17)	0.0194 (14)	0.0053 (17)
C1FA	0.0395 (17)	0.071 (2)	0.0615 (19)	−0.0145 (16)	0.0130 (15)	0.0102 (17)
C1GA	0.0401 (16)	0.0530 (18)	0.0599 (18)	−0.0092 (14)	0.0095 (14)	−0.0020 (15)
C1HA	0.0368 (14)	0.0389 (15)	0.0372 (14)	−0.0035 (12)	0.0085 (11)	−0.0016 (12)
N1A	0.0296 (10)	0.0217 (10)	0.0203 (9)	−0.0012 (8)	−0.0020 (8)	0.0004 (7)
C5A	0.0267 (12)	0.0249 (12)	0.0296 (12)	−0.0029 (10)	0.0057 (10)	0.0032 (10)
O0A	0.0422 (10)	0.0305 (9)	0.0297 (9)	−0.0003 (8)	−0.0013 (8)	−0.0065 (7)
OA	0.0362 (9)	0.0236 (9)	0.0403 (10)	0.0044 (7)	−0.0044 (8)	0.0003 (7)
C4A	0.0395 (15)	0.0208 (13)	0.0595 (17)	0.0011 (11)	0.0044 (13)	0.0007 (12)
C3A	0.0424 (16)	0.0366 (16)	0.069 (2)	−0.0065 (13)	0.0050 (14)	0.0091 (14)
C2A	0.0516 (18)	0.0284 (15)	0.085 (2)	0.0042 (13)	−0.0001 (16)	0.0133 (15)
C1A	0.0566 (19)	0.0307 (15)	0.081 (2)	0.0031 (14)	0.0189 (17)	−0.0152 (15)
C22B	0.0420 (15)	0.0310 (13)	0.0352 (14)	0.0067 (11)	−0.0055 (11)	0.0036 (11)
C23B	0.073 (2)	0.0499 (19)	0.0522 (18)	−0.0009 (17)	0.0021 (16)	−0.0165 (15)
C24B	0.076 (2)	0.054 (2)	0.067 (2)	−0.0251 (18)	0.0015 (19)	−0.0162 (17)
C25B	0.0513 (18)	0.0553 (19)	0.0543 (18)	−0.0143 (15)	0.0027 (14)	0.0033 (15)
C26B	0.0550 (18)	0.0442 (16)	0.0375 (15)	−0.0005 (14)	0.0035 (13)	0.0036 (13)
C27B	0.0463 (16)	0.0334 (14)	0.0337 (14)	−0.0029 (12)	−0.0029 (12)	0.0030 (11)
C21B	0.0544 (18)	0.0381 (16)	0.0500 (17)	0.0136 (13)	0.0094 (14)	−0.0012 (13)
O21B	0.0431 (11)	0.0362 (10)	0.0400 (10)	0.0110 (8)	0.0135 (8)	0.0040 (8)
C2'B	0.0240 (13)	0.0534 (17)	0.0372 (14)	0.0038 (12)	0.0047 (11)	−0.0048 (13)
O2B	0.0471 (13)	0.0620 (14)	0.0987 (18)	0.0055 (11)	0.0360 (13)	−0.0181 (13)
C2AB	0.0273 (12)	0.0419 (15)	0.0265 (12)	0.0042 (11)	0.0081 (10)	0.0037 (11)
C2BB	0.0243 (12)	0.0480 (16)	0.0353 (13)	0.0027 (11)	0.0042 (10)	0.0031 (12)
C2CB	0.0306 (14)	0.0506 (18)	0.067 (2)	−0.0006 (13)	0.0069 (13)	−0.0013 (15)
C2DB	0.055 (2)	0.066 (2)	0.086 (3)	−0.0071 (17)	0.0030 (18)	−0.024 (2)
C2EB	0.063 (2)	0.074 (3)	0.100 (3)	−0.020 (2)	0.002 (2)	0.030 (2)
N2B	0.0252 (10)	0.0380 (11)	0.0209 (9)	0.0029 (9)	0.0046 (8)	0.0018 (8)
C1'B	0.0314 (12)	0.0257 (12)	0.0202 (11)	0.0028 (10)	0.0023 (9)	0.0056 (9)
O1B	0.0384 (10)	0.0489 (11)	0.0185 (8)	0.0055 (8)	0.0029 (7)	−0.0004 (7)
C1AB	0.0233 (11)	0.0244 (11)	0.0195 (10)	0.0029 (9)	0.0003 (9)	0.0028 (9)
C1BB	0.0325 (13)	0.0241 (12)	0.0253 (11)	0.0023 (10)	−0.0002 (10)	−0.0007 (9)
C1CB	0.0321 (13)	0.0219 (12)	0.0312 (12)	−0.0073 (10)	0.0048 (10)	−0.0004 (10)
C1DB	0.0469 (16)	0.0342 (14)	0.0329 (13)	−0.0128 (12)	0.0039 (12)	0.0019 (11)
C1EB	0.069 (2)	0.062 (2)	0.0348 (15)	−0.0300 (17)	0.0229 (15)	−0.0073 (14)
C1FB	0.0461 (18)	0.069 (2)	0.067 (2)	−0.0203 (16)	0.0317 (16)	−0.0221 (17)
C1GB	0.0333 (15)	0.0522 (18)	0.068 (2)	−0.0030 (13)	0.0136 (14)	−0.0175 (15)
C1HB	0.0324 (13)	0.0370 (14)	0.0399 (14)	−0.0033 (11)	0.0053 (11)	−0.0050 (11)
N1B	0.0306 (10)	0.0247 (10)	0.0164 (9)	0.0021 (8)	−0.0013 (8)	0.0023 (7)
C5B	0.0304 (12)	0.0245 (12)	0.0285 (12)	−0.0002 (10)	0.0003 (10)	0.0007 (10)
O0B	0.0470 (10)	0.0306 (9)	0.0257 (9)	0.0074 (8)	−0.0096 (8)	−0.0057 (7)
OB	0.0541 (11)	0.0267 (9)	0.0295 (9)	0.0132 (8)	−0.0099 (8)	−0.0022 (7)
C4B	0.0509 (16)	0.0266 (13)	0.0421 (15)	0.0122 (12)	−0.0087 (13)	−0.0060 (11)
C3B	0.077 (2)	0.0367 (16)	0.063 (2)	0.0271 (16)	−0.0209 (17)	−0.0044 (15)
C2B	0.0610 (19)	0.0276 (14)	0.0514 (17)	0.0067 (13)	−0.0045 (14)	−0.0088 (12)
C1B	0.0526 (18)	0.0363 (16)	0.067 (2)	0.0101 (13)	0.0086 (15)	−0.0106 (14)
C22C	0.0313 (15)	0.069 (2)	0.0488 (17)	0.0134 (14)	0.0071 (13)	−0.0015 (15)
C23C	0.056 (2)	0.104 (3)	0.0423 (18)	0.031 (2)	0.0137 (15)	0.0151 (19)
C24C	0.054 (2)	0.067 (2)	0.094 (3)	0.0261 (18)	0.027 (2)	0.034 (2)
C25C	0.0472 (19)	0.0477 (19)	0.102 (3)	0.0139 (15)	0.0161 (19)	0.017 (2)
C26C	0.055 (2)	0.062 (2)	0.062 (2)	0.0029 (17)	0.0015 (16)	0.0021 (17)
C27C	0.0420 (16)	0.0593 (19)	0.0453 (17)	0.0056 (14)	0.0063 (13)	0.0061 (14)
C21C	0.0409 (18)	0.103 (3)	0.063 (2)	0.0103 (18)	0.0115 (15)	−0.027 (2)
O21C	0.0480 (12)	0.0795 (15)	0.0422 (11)	0.0047 (11)	0.0102 (9)	−0.0144 (11)
C2'C	0.0504 (17)	0.062 (2)	0.0366 (16)	−0.0269 (15)	0.0132 (13)	−0.0096 (14)
O2C	0.0940 (18)	0.0941 (19)	0.0504 (14)	−0.0156 (15)	0.0393 (13)	−0.0035 (13)
C2AC	0.0445 (15)	0.0461 (16)	0.0315 (13)	−0.0151 (13)	0.0060 (12)	0.0040 (12)
C2BC	0.0487 (16)	0.0499 (17)	0.0393 (15)	−0.0188 (14)	0.0061 (12)	−0.0050 (13)
C2CC	0.0537 (17)	0.0394 (15)	0.0384 (14)	−0.0122 (13)	0.0043 (13)	0.0007 (12)
C2DC	0.076 (2)	0.054 (2)	0.059 (2)	−0.0003 (17)	0.0052 (17)	0.0041 (16)
C2EC	0.072 (2)	0.062 (2)	0.059 (2)	−0.0154 (17)	0.0132 (17)	−0.0206 (17)
N2C	0.0381 (11)	0.0418 (12)	0.0209 (10)	−0.0086 (10)	−0.0011 (8)	0.0043 (9)
C1'C	0.0421 (14)	0.0316 (13)	0.0239 (12)	−0.0025 (11)	0.0019 (11)	0.0030 (10)
O1C	0.0589 (12)	0.0505 (12)	0.0328 (10)	−0.0150 (10)	−0.0111 (9)	0.0169 (9)
C1AC	0.0305 (13)	0.0332 (13)	0.0239 (11)	0.0010 (10)	0.0000 (10)	0.0024 (10)
C1BC	0.0350 (14)	0.0358 (14)	0.0288 (12)	0.0017 (11)	0.0071 (10)	0.0011 (11)
C1CC	0.0391 (15)	0.0296 (13)	0.0472 (16)	0.0067 (11)	0.0159 (12)	0.0025 (12)
C1DC	0.0480 (17)	0.0510 (18)	0.0558 (18)	0.0152 (14)	0.0168 (14)	0.0172 (15)
C1EC	0.086 (3)	0.059 (2)	0.083 (3)	0.022 (2)	0.036 (2)	0.038 (2)
C1FC	0.124 (4)	0.050 (2)	0.133 (4)	−0.017 (3)	0.050 (3)	0.021 (3)
C1GC	0.108 (3)	0.054 (2)	0.118 (4)	−0.039 (2)	0.028 (3)	−0.012 (2)
C1HC	0.066 (2)	0.0491 (19)	0.066 (2)	−0.0163 (16)	0.0158 (17)	−0.0105 (16)
N1C	0.0294 (10)	0.0325 (11)	0.0247 (10)	−0.0017 (9)	−0.0022 (8)	−0.0042 (8)
C5C	0.0312 (13)	0.0313 (13)	0.0229 (12)	−0.0014 (10)	−0.0019 (10)	0.0030 (10)
O0C	0.0428 (10)	0.0449 (11)	0.0274 (9)	0.0058 (8)	−0.0088 (8)	−0.0092 (8)
OC	0.0346 (9)	0.0367 (10)	0.0268 (8)	0.0020 (8)	−0.0003 (7)	−0.0055 (7)
C4C	0.0372 (14)	0.0366 (14)	0.0298 (13)	0.0063 (11)	0.0012 (11)	−0.0002 (11)
C3C	0.0502 (17)	0.0417 (16)	0.0423 (15)	0.0010 (13)	0.0010 (13)	0.0082 (13)
C2C	0.0540 (17)	0.0426 (16)	0.0313 (14)	0.0090 (13)	0.0076 (12)	0.0004 (12)
C1C	0.0392 (15)	0.0598 (19)	0.0423 (16)	0.0072 (14)	0.0004 (12)	−0.0042 (14)
C22D	0.0510 (16)	0.0462 (16)	0.0284 (13)	0.0081 (13)	0.0110 (12)	0.0106 (12)
C23D	0.0586 (19)	0.0564 (19)	0.0402 (16)	0.0068 (15)	−0.0003 (14)	0.0035 (14)
C24D	0.0404 (17)	0.088 (3)	0.0468 (17)	0.0109 (17)	0.0060 (14)	0.0223 (17)
C25D	0.0419 (18)	0.088 (3)	0.070 (2)	0.0023 (19)	0.0103 (17)	0.025 (2)
C26D	0.054 (2)	0.074 (2)	0.057 (2)	−0.0232 (18)	−0.0021 (16)	0.0154 (18)
C27D	0.0480 (18)	0.0544 (18)	0.0446 (16)	−0.0123 (14)	0.0072 (13)	0.0078 (14)
C21D	0.0403 (15)	0.0353 (14)	0.0391 (14)	0.0036 (12)	0.0061 (12)	0.0049 (12)
O21D	0.0363 (10)	0.0344 (9)	0.0341 (9)	0.0083 (8)	0.0036 (7)	0.0058 (7)
C2'D	0.0386 (14)	0.0256 (13)	0.0337 (13)	0.0063 (11)	−0.0032 (11)	−0.0026 (11)
O2D	0.0411 (11)	0.0369 (11)	0.0820 (15)	0.0071 (9)	−0.0014 (10)	0.0223 (11)
C2AD	0.0370 (14)	0.0273 (13)	0.0302 (12)	0.0087 (11)	−0.0015 (10)	−0.0008 (10)
C2BD	0.0410 (15)	0.0347 (14)	0.0454 (15)	0.0069 (12)	−0.0032 (12)	0.0077 (12)
C2CD	0.0394 (16)	0.0420 (16)	0.0642 (19)	0.0044 (13)	0.0046 (14)	0.0057 (14)
C2DD	0.050 (2)	0.073 (2)	0.099 (3)	−0.0158 (18)	0.0079 (19)	−0.010 (2)
C2ED	0.0551 (19)	0.062 (2)	0.061 (2)	0.0099 (16)	0.0115 (16)	0.0083 (17)
N2D	0.0408 (12)	0.0269 (10)	0.0195 (9)	0.0074 (9)	−0.0008 (8)	−0.0023 (8)
C1'D	0.0241 (11)	0.0243 (11)	0.0204 (11)	−0.0016 (9)	0.0012 (9)	−0.0004 (9)
O1D	0.0532 (11)	0.0309 (9)	0.0189 (8)	0.0076 (8)	0.0012 (7)	−0.0013 (7)
C1AD	0.0263 (12)	0.0258 (12)	0.0195 (11)	−0.0011 (9)	−0.0021 (9)	0.0005 (9)
C1BD	0.0294 (12)	0.0283 (13)	0.0286 (12)	−0.0019 (10)	0.0011 (10)	−0.0022 (10)
C1CD	0.0221 (11)	0.0319 (13)	0.0333 (13)	−0.0004 (10)	0.0027 (10)	−0.0028 (10)
C1DD	0.0598 (18)	0.0456 (17)	0.0379 (15)	0.0226 (14)	0.0032 (13)	−0.0020 (13)
C1ED	0.073 (2)	0.0437 (17)	0.058 (2)	0.0255 (16)	0.0133 (16)	0.0000 (15)
C1FD	0.0449 (17)	0.0414 (16)	0.0596 (19)	0.0039 (13)	0.0136 (14)	−0.0225 (15)
C1GD	0.0413 (16)	0.069 (2)	0.0404 (16)	0.0028 (15)	0.0054 (13)	−0.0184 (15)
C1HD	0.0403 (15)	0.0472 (16)	0.0332 (14)	0.0060 (12)	0.0075 (11)	−0.0005 (12)
N1D	0.0328 (10)	0.0245 (10)	0.0204 (9)	−0.0041 (8)	−0.0021 (8)	0.0006 (8)
C5D	0.0324 (13)	0.0261 (12)	0.0290 (12)	−0.0021 (10)	0.0029 (10)	−0.0021 (10)
O0D	0.0425 (10)	0.0397 (10)	0.0318 (9)	−0.0147 (8)	−0.0090 (8)	−0.0004 (8)
OD	0.0535 (11)	0.0287 (9)	0.0303 (9)	−0.0140 (8)	−0.0006 (8)	0.0049 (7)
C4D	0.0503 (17)	0.0293 (14)	0.0470 (16)	−0.0127 (12)	0.0031 (13)	0.0028 (12)
C3D	0.0512 (19)	0.0452 (18)	0.080 (2)	−0.0181 (15)	0.0072 (16)	0.0059 (16)
C2D	0.093 (3)	0.0398 (17)	0.0521 (18)	−0.0231 (17)	0.0086 (17)	0.0110 (14)
C1D	0.067 (2)	0.0358 (16)	0.0598 (19)	−0.0041 (15)	0.0034 (16)	−0.0013 (14)
C22E	0.0270 (14)	0.060 (2)	0.071 (2)	−0.0112 (13)	0.0224 (13)	−0.0252 (16)
C23E	0.064 (2)	0.175 (5)	0.061 (3)	−0.052 (3)	0.030 (2)	−0.062 (3)
C24E	0.063 (3)	0.286 (10)	0.055 (3)	−0.009 (5)	0.010 (2)	0.031 (4)
C25E	0.058 (3)	0.152 (5)	0.128 (5)	0.042 (3)	0.046 (3)	0.087 (4)
C26E	0.070 (2)	0.055 (2)	0.104 (3)	−0.0031 (18)	0.033 (2)	−0.003 (2)
C27E	0.0496 (18)	0.057 (2)	0.0527 (18)	−0.0104 (15)	0.0049 (14)	−0.0116 (15)
C21E	0.0392 (18)	0.050 (2)	0.168 (4)	−0.0048 (15)	0.048 (2)	−0.012 (2)
O21E	0.0373 (11)	0.0359 (12)	0.131 (2)	−0.0030 (9)	0.0347 (12)	−0.0117 (12)
C2'E	0.0421 (15)	0.0345 (15)	0.0527 (17)	0.0040 (13)	0.0108 (13)	−0.0037 (13)
O2E	0.0547 (14)	0.0554 (14)	0.112 (2)	0.0196 (12)	0.0341 (13)	0.0183 (14)
C2AE	0.0340 (13)	0.0250 (12)	0.0320 (12)	−0.0008 (10)	0.0011 (10)	−0.0057 (10)
C2BE	0.0375 (14)	0.0317 (13)	0.0342 (13)	0.0053 (11)	−0.0017 (11)	−0.0010 (11)
C2CE	0.0385 (15)	0.0314 (14)	0.0460 (15)	0.0039 (11)	0.0040 (12)	0.0054 (12)
C2DE	0.0496 (18)	0.0407 (16)	0.0631 (19)	−0.0093 (14)	−0.0041 (15)	0.0009 (14)
C2EE	0.060 (2)	0.0471 (18)	0.065 (2)	0.0064 (15)	0.0209 (16)	0.0130 (15)
N2E	0.0325 (10)	0.0284 (11)	0.0228 (10)	−0.0020 (9)	0.0021 (8)	−0.0058 (8)
C1'E	0.0180 (11)	0.0323 (13)	0.0270 (12)	−0.0030 (9)	0.0043 (9)	−0.0039 (10)
O1E	0.0343 (9)	0.0379 (10)	0.0277 (9)	0.0029 (8)	−0.0048 (7)	−0.0104 (8)
C1AE	0.0204 (11)	0.0282 (12)	0.0272 (12)	0.0006 (9)	0.0020 (9)	−0.0022 (10)
C1BE	0.0308 (13)	0.0388 (14)	0.0317 (13)	−0.0058 (11)	0.0076 (10)	−0.0029 (11)
C1CE	0.0349 (14)	0.0365 (14)	0.0312 (13)	−0.0125 (11)	0.0099 (11)	0.0047 (11)
C1DE	0.0380 (15)	0.0418 (16)	0.0398 (15)	−0.0077 (12)	0.0055 (12)	0.0004 (12)
C1EE	0.0573 (19)	0.0467 (18)	0.0483 (17)	−0.0177 (15)	0.0031 (14)	−0.0058 (14)
C1FE	0.069 (2)	0.0343 (16)	0.063 (2)	−0.0097 (15)	0.0108 (17)	0.0024 (15)
C1GE	0.067 (2)	0.0360 (16)	0.068 (2)	−0.0064 (15)	−0.0089 (17)	0.0140 (15)
C1HE	0.0553 (18)	0.0408 (16)	0.0432 (16)	−0.0116 (14)	−0.0044 (14)	0.0058 (13)
N1E	0.0248 (10)	0.0306 (11)	0.0257 (10)	−0.0007 (8)	0.0003 (8)	−0.0018 (8)
C5E	0.0254 (12)	0.0269 (12)	0.0363 (14)	0.0023 (10)	0.0062 (10)	0.0099 (10)
O0E	0.0410 (10)	0.0513 (11)	0.0234 (9)	0.0183 (9)	0.0057 (7)	0.0033 (8)
OE	0.0275 (9)	0.0446 (11)	0.0416 (10)	0.0088 (8)	0.0035 (7)	0.0028 (8)
C4E	0.0343 (14)	0.0410 (16)	0.0549 (17)	0.0158 (12)	0.0163 (12)	0.0110 (13)
C3E	0.0527 (18)	0.0455 (18)	0.0587 (19)	0.0192 (14)	0.0022 (15)	0.0058 (14)
C2E	0.0386 (17)	0.060 (2)	0.084 (2)	0.0190 (15)	0.0030 (16)	0.0008 (18)
C1E	0.061 (2)	0.065 (2)	0.087 (2)	0.0217 (17)	0.0457 (19)	0.0272 (19)
C22F	0.0235 (12)	0.0392 (14)	0.0272 (12)	−0.0020 (10)	0.0006 (9)	−0.0036 (11)
C23F	0.0326 (13)	0.0444 (15)	0.0336 (13)	−0.0104 (12)	0.0056 (11)	−0.0088 (12)
C24F	0.0354 (14)	0.0445 (15)	0.0298 (13)	−0.0010 (12)	0.0043 (11)	−0.0093 (12)
C25F	0.0299 (13)	0.0475 (16)	0.0293 (13)	0.0024 (12)	0.0085 (10)	0.0060 (12)
C26F	0.0345 (14)	0.0354 (14)	0.0416 (14)	−0.0038 (11)	0.0101 (11)	0.0029 (12)
C27F	0.0311 (13)	0.0327 (14)	0.0373 (13)	0.0014 (11)	0.0031 (11)	−0.0050 (11)
C21F	0.0379 (15)	0.0530 (17)	0.0429 (15)	−0.0192 (13)	0.0137 (12)	−0.0185 (13)
O21F	0.0288 (9)	0.0391 (10)	0.0404 (9)	−0.0054 (8)	0.0122 (7)	−0.0115 (8)
C2'F	0.0280 (13)	0.0367 (14)	0.0288 (12)	0.0020 (11)	0.0047 (10)	−0.0023 (11)
O2F	0.0451 (11)	0.0396 (11)	0.0729 (14)	−0.0095 (9)	0.0301 (10)	−0.0212 (10)
C2AF	0.0248 (11)	0.0307 (13)	0.0275 (12)	0.0002 (10)	0.0031 (9)	0.0021 (10)
C2BF	0.0313 (13)	0.0339 (13)	0.0306 (13)	−0.0017 (10)	0.0060 (10)	0.0022 (10)
C2CF	0.0372 (14)	0.0365 (14)	0.0363 (14)	−0.0066 (11)	0.0044 (11)	0.0002 (11)
C2DF	0.0506 (17)	0.0425 (16)	0.0450 (16)	−0.0103 (13)	0.0007 (13)	−0.0077 (13)
C2EF	0.079 (2)	0.0344 (16)	0.0609 (19)	−0.0107 (15)	−0.0051 (17)	0.0049 (14)
N2F	0.0237 (10)	0.0372 (11)	0.0214 (9)	−0.0002 (8)	0.0010 (8)	0.0056 (8)
C1'F	0.0327 (12)	0.0262 (12)	0.0231 (11)	−0.0022 (10)	0.0004 (10)	0.0045 (9)
O1F	0.0420 (10)	0.0567 (12)	0.0261 (9)	0.0149 (9)	0.0000 (8)	0.0114 (8)
C1AF	0.0296 (12)	0.0306 (12)	0.0194 (10)	−0.0025 (10)	0.0035 (9)	0.0040 (9)
C1BF	0.0336 (13)	0.0326 (13)	0.0273 (12)	−0.0049 (11)	0.0006 (10)	0.0003 (10)
C1CF	0.0337 (13)	0.0222 (12)	0.0391 (14)	−0.0045 (10)	0.0081 (11)	0.0035 (10)
C1DF	0.0390 (15)	0.0375 (15)	0.0410 (14)	−0.0018 (12)	0.0008 (12)	0.0048 (12)
C1EF	0.0409 (16)	0.0469 (18)	0.066 (2)	0.0029 (13)	0.0016 (14)	0.0159 (16)
C1FF	0.0534 (19)	0.0344 (16)	0.083 (2)	0.0131 (14)	0.0203 (18)	0.0150 (16)
C1GF	0.073 (2)	0.0336 (16)	0.064 (2)	0.0071 (15)	0.0236 (18)	−0.0084 (14)
C1HF	0.0535 (17)	0.0320 (14)	0.0454 (16)	−0.0021 (13)	0.0072 (13)	−0.0040 (12)
N1F	0.0397 (11)	0.0341 (12)	0.0209 (10)	−0.0064 (9)	0.0081 (8)	−0.0008 (8)
C5F	0.0321 (13)	0.0357 (14)	0.0223 (12)	−0.0022 (11)	0.0008 (9)	0.0034 (10)
O0F	0.0586 (11)	0.0324 (9)	0.0233 (9)	−0.0095 (8)	0.0030 (8)	0.0024 (7)
OF	0.0494 (11)	0.0417 (10)	0.0271 (9)	−0.0135 (9)	0.0089 (8)	0.0079 (8)
C4F	0.0523 (17)	0.0422 (16)	0.0467 (16)	−0.0110 (14)	0.0097 (13)	0.0140 (13)
C3F	0.091 (3)	0.098 (3)	0.060 (2)	−0.058 (2)	−0.015 (2)	0.023 (2)
C2F	0.0569 (19)	0.0569 (19)	0.0504 (17)	−0.0048 (15)	0.0144 (14)	0.0240 (15)
C1F	0.122 (3)	0.052 (2)	0.081 (3)	0.016 (2)	0.048 (2)	0.0254 (19)
C22G	0.0405 (15)	0.0451 (16)	0.0407 (15)	−0.0012 (13)	0.0026 (12)	0.0000 (13)
C23G	0.0370 (15)	0.0508 (17)	0.0362 (14)	−0.0042 (12)	0.0081 (11)	−0.0014 (12)
C24G	0.0538 (18)	0.0483 (17)	0.0366 (15)	−0.0099 (14)	0.0119 (13)	−0.0017 (13)
C25G	0.0567 (19)	0.0475 (17)	0.0465 (17)	0.0018 (15)	0.0106 (14)	0.0002 (14)
C26G	0.0480 (18)	0.0542 (19)	0.0525 (18)	0.0106 (15)	0.0041 (14)	−0.0014 (15)
C27G	0.0381 (15)	0.0542 (18)	0.0519 (17)	−0.0018 (14)	−0.0022 (13)	−0.0014 (14)
C21G	0.0360 (15)	0.0530 (19)	0.072 (2)	−0.0022 (14)	−0.0068 (14)	−0.0118 (16)
O21	0.0476 (11)	0.0554 (13)	0.0480 (11)	0.0093 (10)	0.0012 (9)	−0.0094 (10)
C2'G	0.0575 (18)	0.0302 (14)	0.0413 (15)	−0.0088 (13)	−0.0117 (14)	0.0010 (12)
O2G	0.0669 (15)	0.0519 (13)	0.0773 (15)	−0.0048 (11)	−0.0236 (12)	−0.0197 (12)
C2AG	0.0430 (15)	0.0263 (13)	0.0340 (13)	−0.0016 (11)	−0.0006 (11)	−0.0005 (10)
C2BG	0.0604 (18)	0.0345 (15)	0.0359 (14)	−0.0002 (13)	−0.0082 (13)	0.0004 (12)
C2CG	0.0548 (18)	0.0412 (16)	0.0483 (17)	−0.0018 (14)	−0.0080 (14)	0.0016 (13)
C2DG	0.081 (2)	0.0421 (18)	0.060 (2)	−0.0038 (17)	0.0105 (17)	0.0083 (15)
C2EG	0.138 (4)	0.0391 (18)	0.052 (2)	0.004 (2)	−0.002 (2)	−0.0011 (15)
N2G	0.0395 (12)	0.0329 (11)	0.0239 (10)	−0.0074 (9)	−0.0041 (8)	−0.0008 (9)
C1'G	0.0387 (14)	0.0338 (13)	0.0218 (12)	−0.0018 (11)	0.0004 (10)	−0.0050 (10)
O1G	0.0870 (15)	0.0389 (11)	0.0238 (9)	−0.0156 (10)	−0.0105 (9)	−0.0038 (8)
C1AG	0.0370 (14)	0.0336 (13)	0.0203 (11)	−0.0048 (11)	0.0017 (10)	−0.0016 (10)
C1BG	0.0329 (13)	0.0356 (14)	0.0334 (13)	−0.0063 (11)	0.0067 (11)	−0.0026 (11)
C1CG	0.0316 (13)	0.0312 (13)	0.0354 (13)	0.0011 (11)	0.0020 (11)	−0.0021 (11)
C1DG	0.0333 (14)	0.0453 (16)	0.0354 (14)	−0.0025 (12)	0.0079 (11)	−0.0084 (12)
C1EG	0.0443 (16)	0.0513 (18)	0.0552 (18)	−0.0061 (14)	0.0120 (14)	−0.0281 (15)
C1FG	0.0537 (19)	0.0352 (16)	0.079 (2)	−0.0127 (14)	0.0126 (16)	−0.0147 (16)
C1GG	0.099 (3)	0.0410 (18)	0.0534 (19)	−0.0205 (18)	0.0090 (18)	0.0037 (15)
C1HG	0.078 (2)	0.0441 (17)	0.0354 (15)	−0.0139 (16)	0.0014 (14)	−0.0043 (13)
N1G	0.0331 (11)	0.0468 (13)	0.0226 (10)	−0.0043 (9)	0.0009 (8)	−0.0010 (9)
C5G	0.0422 (15)	0.0343 (14)	0.0252 (12)	−0.0010 (12)	0.0035 (11)	0.0036 (10)
O0G	0.0409 (10)	0.0654 (13)	0.0253 (9)	−0.0075 (9)	−0.0046 (8)	0.0072 (9)
OG	0.0359 (9)	0.0538 (11)	0.0254 (8)	−0.0068 (9)	0.0049 (7)	0.0039 (8)
C4G	0.0405 (15)	0.0612 (19)	0.0373 (14)	−0.0157 (14)	0.0061 (12)	−0.0024 (14)
C3G	0.0347 (16)	0.083 (2)	0.068 (2)	−0.0008 (16)	0.0022 (14)	0.0004 (19)
C2G	0.057 (2)	0.083 (2)	0.0482 (18)	−0.0176 (18)	0.0215 (15)	−0.0041 (17)
C1G	0.073 (2)	0.076 (2)	0.060 (2)	−0.0323 (19)	0.0250 (18)	−0.0164 (18)

Geometric parameters (Å, º)

C22A—C27A	1.381 (4)	C1'D—C1AD	1.515 (3)
C22A—C23A	1.391 (4)	C1AD—N1D	1.445 (3)
C22A—C21A	1.497 (4)	C1AD—C1BD	1.542 (3)
C23A—C24A	1.378 (4)	C1BD—C1CD	1.5130
C24A—C25A	1.374 (4)	C1CD—C1HD	1.375 (3)
C25A—C26A	1.373 (4)	C1CD—C1DD	1.3899
C26A—C27A	1.381 (4)	C1DD—C1ED	1.398 (3)
C21A—O21A	1.466 (3)	C1ED—C1FD	1.369 (4)
O21A—C2'A	1.337 (3)	C1FD—C1GD	1.363 (4)
C2'A—O2A	1.186 (3)	C1GD—C1HD	1.390 (4)
C2'A—C2AA	1.519 (3)	N1D—C5D	1.345 (3)
C2AA—N2A	1.450 (3)	C5D—O0D	1.219 (3)
C2AA—C2BA	1.529 (3)	C5D—OD	1.347 (3)
C2BA—C2CA	1.529 (3)	OD—C4D	1.477 (3)
C2CA—C2EA	1.527 (4)	C4D—C1D	1.493 (3)
C2CA—C2DA	1.530 (3)	C4D—C3D	1.511 (4)
N2A—C'1A	1.337 (3)	C4D—C2D	1.521 (4)
C'1A—O1A	1.229 (3)	C22E—C27E	1.353 (4)
C'1A—C1AA	1.532 (3)	C22E—C23E	1.3901
C1AA—N1A	1.459 (3)	C22E—C21E	1.483 (5)
C1AA—C1BA	1.516 (3)	C23E—C24E	1.363 (8)
C1BA—C1CA	1.5306	C24E—C25E	1.373 (9)
C1CA—C1HA	1.374 (3)	C25E—C26E	1.339 (7)
C1CA—C1DA	1.3901	C26E—C27E	1.375 (5)
C1DA—C1EA	1.401 (4)	C21E—O21E	1.464 (3)
C1EA—C1FA	1.373 (5)	O21E—C2'E	1.328 (3)
C1FA—C1GA	1.381 (4)	C2'E—O2E	1.192 (3)
C1GA—C1HA	1.383 (4)	C2'E—C2AE	1.522 (4)
N1A—C5A	1.339 (3)	C2AE—N2E	1.452 (3)
C5A—O0A	1.217 (3)	C2AE—C2BE	1.523 (3)
C5A—OA	1.352 (3)	C2BE—C2CE	1.525 (4)
OA—C4A	1.466 (3)	C2CE—C2EE	1.526 (4)
C4A—C2A	1.513 (4)	C2CE—C2DE	1.527 (4)
C4A—C1A	1.516 (3)	N2E—C1'E	1.338 (3)
C4A—C3A	1.516 (4)	C1'E—O1E	1.230 (3)
C22B—C27B	1.381 (3)	C1'E—C1AE	1.520 (3)
C22B—C23B	1.3900	C1AE—N1E	1.448 (3)
C22B—C21B	1.502 (4)	C1AE—C1BE	1.547 (3)
C23B—C24B	1.386 (4)	C1BE—C1CE	1.5218
C24B—C25B	1.366 (5)	C1CE—C1HE	1.374 (3)
C25B—C26B	1.386 (4)	C1CE—C1DE	1.3899
C26B—C27B	1.381 (4)	C1DE—C1EE	1.386 (3)
C21B—O21B	1.443 (3)	C1EE—C1FE	1.373 (4)
O21B—C2'B	1.325 (3)	C1FE—C1GE	1.371 (4)
C2'B—O2B	1.201 (3)	C1GE—C1HE	1.384 (4)
C2'B—C2AB	1.514 (4)	N1E—C5E	1.357 (3)
C2AB—N2B	1.451 (3)	C5E—O0E	1.213 (3)
C2AB—C2BB	1.525 (3)	C5E—OE	1.345 (3)
C2BB—C2CB	1.522 (4)	OE—C4E	1.470 (3)
C2CB—C2EB	1.517 (5)	C4E—C2E	1.516 (4)
C2CB—C2DB	1.525 (4)	C4E—C1E	1.517 (3)
N2B—C1'B	1.328 (3)	C4E—C3E	1.520 (4)
C1'B—O1B	1.225 (3)	C22F—C27F	1.377 (3)
C1'B—C1AB	1.525 (3)	C22F—C23F	1.3897
C1AB—N1B	1.453 (3)	C22F—C21F	1.503 (3)
C1AB—C1BB	1.529 (3)	C23F—C24F	1.386 (3)
C1BB—C1CB	1.5155	C24F—C25F	1.381 (4)
C1CB—C1HB	1.377 (3)	C25F—C26F	1.377 (4)
C1CB—C1DB	1.3898	C26F—C27F	1.382 (4)
C1DB—C1EB	1.394 (3)	C21F—O21F	1.451 (3)
C1EB—C1FB	1.375 (5)	O21F—C2'F	1.332 (3)
C1FB—C1GB	1.374 (4)	C2'F—O2F	1.191 (3)
C1GB—C1HB	1.377 (4)	C2'F—C2AF	1.523 (3)
N1B—C5B	1.339 (3)	C2AF—N2F	1.447 (3)
C5B—O0B	1.216 (3)	C2AF—C2BF	1.527 (3)
C5B—OB	1.349 (3)	C2BF—C2CF	1.527 (3)
OB—C4B	1.477 (3)	C2CF—C2DF	1.518 (4)
C4B—C1B	1.507 (4)	C2CF—C2EF	1.518 (4)
C4B—C2B	1.512 (4)	N2F—C1'F	1.336 (3)
C4B—C3B	1.516 (4)	C1'F—O1F	1.226 (3)
C22C—C27C	1.367 (4)	C1'F—C1AF	1.513 (3)
C22C—C23C	1.3899	C1AF—N1F	1.451 (3)
C22C—C21C	1.498 (4)	C1AF—C1BF	1.533 (3)
C23C—C24C	1.399 (5)	C1BF—C1CF	1.5187
C24C—C25C	1.354 (5)	C1CF—C1HF	1.384 (3)
C25C—C26C	1.369 (5)	C1CF—C1DF	1.3900
C26C—C27C	1.380 (5)	C1DF—C1EF	1.401 (3)
C21C—O21C	1.455 (4)	C1EF—C1FF	1.367 (5)
O21C—C2'C	1.343 (4)	C1FF—C1GF	1.373 (5)
C2'C—O2C	1.196 (3)	C1GF—C1HF	1.382 (4)
C2'C—C2AC	1.517 (4)	N1F—C5F	1.332 (3)
C2AC—N2C	1.452 (3)	C5F—O0F	1.219 (3)
C2AC—C2BC	1.539 (4)	C5F—OF	1.348 (3)
C2BC—C2CC	1.524 (4)	OF—C4F	1.465 (3)
C2CC—C2EC	1.523 (4)	C4F—C1F	1.501 (4)
C2CC—C2DC	1.525 (4)	C4F—C3F	1.514 (4)
N2C—C1'C	1.337 (3)	C4F—C2F	1.522 (4)
C1'C—O1C	1.225 (3)	C22G—C27G	1.387 (3)
C1'C—C1AC	1.521 (3)	C22G—C23G	1.3900
C1AC—N1C	1.446 (3)	C22G—C21G	1.497 (4)
C1AC—C1BC	1.535 (3)	C23G—C24G	1.377 (3)
C1BC—C1CC	1.5117	C24G—C25G	1.378 (4)
C1CC—C1HC	1.375 (4)	C25G—C26G	1.383 (4)
C1CC—C1DC	1.3902	C26G—C27G	1.373 (4)
C1DC—C1EC	1.392 (4)	C21G—O21	1.427 (3)
C1EC—C1FC	1.362 (6)	O21—C2'G	1.314 (3)
C1FC—C1GC	1.380 (7)	C2'G—O2G	1.198 (3)
C1GC—C1HC	1.378 (5)	C2'G—C2AG	1.508 (4)
N1C—C5C	1.343 (3)	C2AG—N2G	1.463 (3)
C5C—O0C	1.220 (3)	C2AG—C2BG	1.528 (3)
C5C—OC	1.352 (3)	C2BG—C2CG	1.554 (4)
OC—C4C	1.473 (3)	C2CG—C2DG	1.514 (4)
C4C—C3C	1.509 (4)	C2CG—C2EG	1.523 (5)
C4C—C1C	1.516 (3)	N2G—C1'G	1.323 (3)
C4C—C2C	1.518 (3)	C1'G—O1G	1.230 (3)
C22D—C27D	1.385 (3)	C1'G—C1AG	1.520 (3)
C22D—C23D	1.3901	C1AG—N1G	1.452 (3)
C22D—C21D	1.520 (3)	C1AG—C1BG	1.532 (3)
C23D—C24D	1.399 (3)	C1BG—C1CG	1.5177
C24D—C25D	1.380 (5)	C1CG—C1HG	1.366 (3)
C25D—C26D	1.371 (5)	C1CG—C1DG	1.3901
C26D—C27D	1.383 (4)	C1DG—C1EG	1.392 (3)
C21D—O21D	1.461 (3)	C1EG—C1FG	1.376 (5)
O21D—C2'D	1.326 (3)	C1FG—C1GG	1.363 (4)
C2'D—O2D	1.203 (3)	C1GG—C1HG	1.391 (4)
C2'D—C2AD	1.521 (4)	N1G—C5G	1.338 (3)
C2AD—N2D	1.455 (3)	C5G—O0G	1.216 (3)
C2AD—C2BD	1.520 (4)	C5G—OG	1.349 (3)
C2BD—C2CD	1.536 (4)	OG—C4G	1.476 (3)
C2CD—C2ED	1.512 (4)	C4G—C1G	1.507 (4)
C2CD—C2DD	1.525 (4)	C4G—C2G	1.516 (4)
N2D—C1'D	1.327 (3)	C4G—C3G	1.518 (4)
C1'D—O1D	1.231 (3)
C27A—C22A—C23A	118.6 (3)	N1D—C1AD—C1'D	111.67 (18)
C27A—C22A—C21A	121.2 (3)	N1D—C1AD—C1BD	112.08 (17)
C23A—C22A—C21A	120.2 (3)	C1'D—C1AD—C1BD	109.22 (17)
C24A—C23A—C22A	120.7 (3)	C1CD—C1BD—C1AD	112.29 (10)
C25A—C24A—C23A	119.8 (3)	C1HD—C1CD—C1DD	118.97 (13)
C26A—C25A—C24A	120.2 (3)	C1HD—C1CD—C1BD	121.08 (13)
C25A—C26A—C27A	120.0 (3)	C1DD—C1CD—C1BD	119.9
C26A—C27A—C22A	120.7 (3)	C1CD—C1DD—C1ED	119.27 (15)
O21A—C21A—C22A	110.7 (2)	C1FD—C1ED—C1DD	120.8 (3)
C2'A—O21A—C21A	115.8 (2)	C1GD—C1FD—C1ED	119.9 (3)
O2A—C2'A—O21A	124.9 (2)	C1FD—C1GD—C1HD	119.9 (3)
O2A—C2'A—C2AA	125.5 (2)	C1CD—C1HD—C1GD	121.0 (2)
O21A—C2'A—C2AA	109.5 (2)	C5D—N1D—C1AD	121.13 (18)
N2A—C2AA—C2'A	111.16 (19)	O0D—C5D—N1D	124.7 (2)
N2A—C2AA—C2BA	109.44 (18)	O0D—C5D—OD	125.6 (2)
C2'A—C2AA—C2BA	109.13 (18)	N1D—C5D—OD	109.69 (19)
C2AA—C2BA—C2CA	115.28 (19)	C5D—OD—C4D	120.94 (19)
C2EA—C2CA—C2BA	111.8 (2)	OD—C4D—C1D	108.2 (2)
C2EA—C2CA—C2DA	110.5 (2)	OD—C4D—C3D	111.8 (2)
C2BA—C2CA—C2DA	109.9 (2)	C1D—C4D—C3D	113.1 (3)
C'1A—N2A—C2AA	121.71 (18)	OD—C4D—C2D	101.9 (2)
O1A—C'1A—N2A	122.6 (2)	C1D—C4D—C2D	111.1 (3)
O1A—C'1A—C1AA	122.45 (19)	C3D—C4D—C2D	110.2 (3)
N2A—C'1A—C1AA	114.91 (18)	C27E—C22E—C23E	119.09 (19)
N1A—C1AA—C1BA	110.09 (16)	C27E—C22E—C21E	121.2 (3)
N1A—C1AA—C'1A	108.56 (17)	C23E—C22E—C21E	119.6 (2)
C1BA—C1AA—C'1A	111.44 (17)	C24E—C23E—C22E	119.3 (3)
C1AA—C1BA—C1CA	115.59 (10)	C23E—C24E—C25E	120.6 (4)
C1HA—C1CA—C1DA	119.30 (12)	C26E—C25E—C24E	119.8 (5)
C1HA—C1CA—C1BA	123.09 (13)	C25E—C26E—C27E	120.4 (4)
C1DA—C1CA—C1BA	117.6	C22E—C27E—C26E	120.8 (3)
C1CA—C1DA—C1EA	119.64 (16)	O21E—C21E—C22E	104.8 (3)
C1FA—C1EA—C1DA	120.6 (3)	C2'E—O21E—C21E	116.6 (2)
C1EA—C1FA—C1GA	119.1 (3)	O2E—C2'E—O21E	123.8 (3)
C1FA—C1GA—C1HA	120.7 (3)	O2E—C2'E—C2AE	124.1 (3)
C1CA—C1HA—C1GA	120.6 (2)	O21E—C2'E—C2AE	112.0 (2)
C5A—N1A—C1AA	122.25 (18)	N2E—C2AE—C2'E	110.9 (2)
O0A—C5A—N1A	125.3 (2)	N2E—C2AE—C2BE	112.4 (2)
O0A—C5A—OA	125.3 (2)	C2'E—C2AE—C2BE	110.3 (2)
N1A—C5A—OA	109.37 (19)	C2AE—C2BE—C2CE	115.0 (2)
C5A—OA—C4A	120.67 (18)	C2BE—C2CE—C2EE	109.6 (2)
OA—C4A—C2A	102.4 (2)	C2BE—C2CE—C2DE	111.6 (2)
OA—C4A—C1A	110.7 (2)	C2EE—C2CE—C2DE	110.1 (2)
C2A—C4A—C1A	111.5 (2)	C1'E—N2E—C2AE	123.83 (19)
OA—C4A—C3A	109.5 (2)	O1E—C1'E—N2E	123.6 (2)
C2A—C4A—C3A	109.8 (2)	O1E—C1'E—C1AE	121.4 (2)
C1A—C4A—C3A	112.5 (2)	N2E—C1'E—C1AE	114.87 (19)
C27B—C22B—C23B	119.69 (14)	N1E—C1AE—C1'E	111.08 (18)
C27B—C22B—C21B	122.0 (2)	N1E—C1AE—C1BE	110.97 (17)
C23B—C22B—C21B	118.30 (13)	C1'E—C1AE—C1BE	108.41 (17)
C24B—C23B—C22B	119.32 (16)	C1CE—C1BE—C1AE	111.56 (10)
C25B—C24B—C23B	121.2 (3)	C1HE—C1CE—C1DE	119.16 (14)
C24B—C25B—C26B	119.4 (3)	C1HE—C1CE—C1BE	120.81 (14)
C27B—C26B—C25B	120.3 (3)	C1DE—C1CE—C1BE	120.0
C22B—C27B—C26B	120.2 (2)	C1EE—C1DE—C1CE	119.15 (14)
O21B—C21B—C22B	108.3 (2)	C1FE—C1EE—C1DE	121.3 (3)
C2'B—O21B—C21B	117.4 (2)	C1GE—C1FE—C1EE	119.3 (3)
O2B—C2'B—O21B	123.6 (3)	C1FE—C1GE—C1HE	120.0 (3)
O2B—C2'B—C2AB	123.0 (3)	C1CE—C1HE—C1GE	121.1 (3)
O21B—C2'B—C2AB	113.4 (2)	C5E—N1E—C1AE	119.87 (19)
N2B—C2AB—C2'B	112.2 (2)	O0E—C5E—OE	125.4 (2)
N2B—C2AB—C2BB	109.78 (19)	O0E—C5E—N1E	124.8 (2)
C2'B—C2AB—C2BB	109.2 (2)	OE—C5E—N1E	109.8 (2)
C2CB—C2BB—C2AB	115.8 (2)	C5E—OE—C4E	119.98 (19)
C2EB—C2CB—C2BB	111.7 (3)	OE—C4E—C2E	101.6 (2)
C2EB—C2CB—C2DB	110.3 (3)	OE—C4E—C1E	110.2 (2)
C2BB—C2CB—C2DB	109.6 (3)	C2E—C4E—C1E	111.1 (2)
C1'B—N2B—C2AB	121.70 (19)	OE—C4E—C3E	110.5 (2)
O1B—C1'B—N2B	123.0 (2)	C2E—C4E—C3E	111.2 (2)
O1B—C1'B—C1AB	122.7 (2)	C1E—C4E—C3E	111.7 (2)
N2B—C1'B—C1AB	114.25 (19)	C27F—C22F—C23F	119.33 (13)
N1B—C1AB—C1'B	110.75 (17)	C27F—C22F—C21F	117.97 (18)
N1B—C1AB—C1BB	110.80 (16)	C23F—C22F—C21F	122.70 (12)
C1'B—C1AB—C1BB	111.24 (17)	C24F—C23F—C22F	119.71 (13)
C1CB—C1BB—C1AB	108.84 (10)	C25F—C24F—C23F	120.5 (2)
C1HB—C1CB—C1DB	119.19 (12)	C26F—C25F—C24F	119.7 (2)
C1HB—C1CB—C1BB	120.70 (12)	C25F—C26F—C27F	119.9 (2)
C1DB—C1CB—C1BB	119.9	C22F—C27F—C26F	120.9 (2)
C1CB—C1DB—C1EB	119.45 (15)	O21F—C21F—C22F	109.71 (19)
C1FB—C1EB—C1DB	120.7 (3)	C2'F—O21F—C21F	115.82 (19)
C1GB—C1FB—C1EB	119.4 (3)	O2F—C2'F—O21F	123.8 (2)
C1FB—C1GB—C1HB	120.5 (3)	O2F—C2'F—C2AF	124.6 (2)
C1GB—C1HB—C1CB	120.8 (2)	O21F—C2'F—C2AF	111.6 (2)
C5B—N1B—C1AB	120.38 (18)	N2F—C2AF—C2'F	108.90 (19)
O0B—C5B—N1B	124.9 (2)	N2F—C2AF—C2BF	109.94 (18)
O0B—C5B—OB	125.0 (2)	C2'F—C2AF—C2BF	113.84 (19)
N1B—C5B—OB	110.08 (19)	C2AF—C2BF—C2CF	113.5 (2)
C5B—OB—C4B	119.58 (18)	C2DF—C2CF—C2EF	110.9 (2)
OB—C4B—C1B	109.5 (2)	C2DF—C2CF—C2BF	110.6 (2)
OB—C4B—C2B	110.8 (2)	C2EF—C2CF—C2BF	111.3 (2)
C1B—C4B—C2B	113.4 (2)	C1'F—N2F—C2AF	123.39 (19)
OB—C4B—C3B	102.1 (2)	O1F—C1'F—N2F	122.6 (2)
C1B—C4B—C3B	110.7 (3)	O1F—C1'F—C1AF	123.2 (2)
C2B—C4B—C3B	109.8 (2)	N2F—C1'F—C1AF	114.14 (19)
C27C—C22C—C23C	119.53 (16)	N1F—C1AF—C1'F	112.28 (19)
C27C—C22C—C21C	120.7 (2)	N1F—C1AF—C1BF	110.50 (17)
C23C—C22C—C21C	119.71 (16)	C1'F—C1AF—C1BF	108.31 (17)
C22C—C23C—C24C	119.28 (19)	C1CF—C1BF—C1AF	114.00 (10)
C25C—C24C—C23C	120.8 (3)	C1HF—C1CF—C1DF	119.43 (14)
C24C—C25C—C26C	119.2 (4)	C1HF—C1CF—C1BF	119.77 (14)
C25C—C26C—C27C	121.3 (3)	C1DF—C1CF—C1BF	120.7
C22C—C27C—C26C	119.8 (3)	C1CF—C1DF—C1EF	119.32 (15)
O21C—C21C—C22C	110.7 (2)	C1FF—C1EF—C1DF	121.0 (3)
C2'C—O21C—C21C	117.4 (2)	C1EF—C1FF—C1GF	119.0 (3)
O2C—C2'C—O21C	123.9 (3)	C1FF—C1GF—C1HF	121.4 (3)
O2C—C2'C—C2AC	125.4 (3)	C1GF—C1HF—C1CF	119.8 (3)
O21C—C2'C—C2AC	110.6 (2)	C5F—N1F—C1AF	118.77 (19)
N2C—C2AC—C2'C	107.9 (2)	O0F—C5F—N1F	123.6 (2)
N2C—C2AC—C2BC	111.2 (2)	O0F—C5F—OF	125.0 (2)
C2'C—C2AC—C2BC	112.0 (2)	N1F—C5F—OF	111.4 (2)
C2CC—C2BC—C2AC	115.3 (2)	C5F—OF—C4F	120.2 (2)
C2EC—C2CC—C2BC	110.2 (2)	OF—C4F—C1F	110.7 (2)
C2EC—C2CC—C2DC	111.6 (3)	OF—C4F—C3F	110.4 (2)
C2BC—C2CC—C2DC	114.6 (2)	C1F—C4F—C3F	111.3 (3)
C1'C—N2C—C2AC	123.8 (2)	OF—C4F—C2F	102.2 (2)
O1C—C1'C—N2C	123.2 (2)	C1F—C4F—C2F	111.6 (3)
O1C—C1'C—C1AC	121.9 (2)	C3F—C4F—C2F	110.4 (3)
N2C—C1'C—C1AC	114.8 (2)	C27G—C22G—C23G	119.55 (15)
N1C—C1AC—C1'C	111.20 (19)	C27G—C22G—C21G	119.0 (2)
N1C—C1AC—C1BC	110.85 (18)	C23G—C22G—C21G	121.45 (13)
C1'C—C1AC—C1BC	107.47 (18)	C24G—C23G—C22G	119.40 (15)
C1CC—C1BC—C1AC	113.81 (11)	C23G—C24G—C25G	121.0 (3)
C1HC—C1CC—C1DC	119.20 (16)	C24G—C25G—C26G	119.5 (3)
C1HC—C1CC—C1BC	120.60 (16)	C27G—C26G—C25G	120.1 (3)
C1DC—C1CC—C1BC	120.1	C26G—C27G—C22G	120.5 (3)
C1CC—C1DC—C1EC	119.6 (2)	O21—C21G—C22G	109.2 (2)
C1FC—C1EC—C1DC	120.4 (4)	C2'G—O21—C21G	120.8 (2)
C1EC—C1FC—C1GC	120.1 (4)	O2G—C2'G—O21	122.6 (3)
C1HC—C1GC—C1FC	119.8 (4)	O2G—C2'G—C2AG	126.3 (3)
C1CC—C1HC—C1GC	120.9 (4)	O21—C2'G—C2AG	111.0 (2)
C5C—N1C—C1AC	118.31 (19)	N2G—C2AG—C2'G	111.5 (2)
O0C—C5C—N1C	124.3 (2)	N2G—C2AG—C2BG	110.9 (2)
O0C—C5C—OC	124.5 (2)	C2'G—C2AG—C2BG	110.5 (2)
N1C—C5C—OC	111.15 (19)	C2AG—C2BG—C2CG	114.1 (2)
C5C—OC—C4C	120.30 (18)	C2DG—C2CG—C2EG	111.5 (3)
OC—C4C—C3C	109.3 (2)	C2DG—C2CG—C2BG	109.5 (2)
OC—C4C—C1C	102.03 (17)	C2EG—C2CG—C2BG	110.4 (3)
C3C—C4C—C1C	111.0 (2)	C1'G—N2G—C2AG	119.89 (19)
OC—C4C—C2C	111.3 (2)	O1G—C1'G—N2G	121.7 (2)
C3C—C4C—C2C	112.5 (2)	O1G—C1'G—C1AG	120.3 (2)
C1C—C4C—C2C	110.2 (2)	N2G—C1'G—C1AG	118.0 (2)
C27D—C22D—C23D	119.39 (15)	N1G—C1AG—C1'G	109.72 (19)
C27D—C22D—C21D	119.9 (2)	N1G—C1AG—C1BG	111.17 (18)
C23D—C22D—C21D	120.63 (12)	C1'G—C1AG—C1BG	108.88 (18)
C22D—C23D—C24D	120.05 (18)	C1CG—C1BG—C1AG	112.95 (10)
C25D—C24D—C23D	118.8 (3)	C1HG—C1CG—C1DG	119.24 (14)
C26D—C25D—C24D	121.8 (3)	C1HG—C1CG—C1BG	120.49 (14)
C25D—C26D—C27D	119.1 (3)	C1DG—C1CG—C1BG	120.3
C26D—C27D—C22D	120.9 (3)	C1CG—C1DG—C1EG	119.28 (14)
O21D—C21D—C22D	109.53 (19)	C1FG—C1EG—C1DG	121.0 (2)
C2'D—O21D—C21D	114.60 (19)	C1GG—C1FG—C1EG	119.3 (3)
O2D—C2'D—O21D	124.1 (2)	C1FG—C1GG—C1HG	120.3 (3)
O2D—C2'D—C2AD	122.9 (2)	C1CG—C1HG—C1GG	120.9 (3)
O21D—C2'D—C2AD	112.9 (2)	C5G—N1G—C1AG	122.23 (19)
N2D—C2AD—C2BD	109.6 (2)	O0G—C5G—N1G	125.1 (2)
N2D—C2AD—C2'D	111.3 (2)	O0G—C5G—OG	125.0 (2)
C2BD—C2AD—C2'D	111.1 (2)	N1G—C5G—OG	109.9 (2)
C2AD—C2BD—C2CD	114.0 (2)	C5G—OG—C4G	120.91 (19)
C2ED—C2CD—C2DD	111.5 (3)	OG—C4G—C1G	110.1 (3)
C2ED—C2CD—C2BD	111.1 (3)	OG—C4G—C2G	102.1 (2)
C2DD—C2CD—C2BD	110.0 (3)	C1G—C4G—C2G	111.0 (3)
C1'D—N2D—C2AD	125.04 (19)	OG—C4G—C3G	109.6 (2)
O1D—C1'D—N2D	123.1 (2)	C1G—C4G—C3G	112.7 (3)
O1D—C1'D—C1AD	122.77 (19)	C2G—C4G—C3G	110.9 (3)
N2D—C1'D—C1AD	114.07 (18)
C27A—C22A—C23A—C24A	1.7 (4)	O1D—C1'D—C1AD—N1D	−35.2 (3)
C21A—C22A—C23A—C24A	−176.4 (2)	N2D—C1'D—C1AD—N1D	146.91 (19)
C22A—C23A—C24A—C25A	−0.1 (4)	O1D—C1'D—C1AD—C1BD	89.3 (2)
C23A—C24A—C25A—C26A	−1.0 (4)	N2D—C1'D—C1AD—C1BD	−88.6 (2)
C24A—C25A—C26A—C27A	0.4 (4)	N1D—C1AD—C1BD—C1CD	−67.83 (16)
C25A—C26A—C27A—C22A	1.3 (4)	C1'D—C1AD—C1BD—C1CD	167.88 (11)
C23A—C22A—C27A—C26A	−2.4 (4)	C1AD—C1BD—C1CD—C1HD	−93.10 (18)
C21A—C22A—C27A—C26A	175.8 (2)	C1AD—C1BD—C1CD—C1DD	84.96 (11)
C27A—C22A—C21A—O21A	122.3 (3)	C1HD—C1CD—C1DD—C1ED	0.2 (2)
C23A—C22A—C21A—O21A	−59.5 (3)	C1BD—C1CD—C1DD—C1ED	−177.86 (18)
C22A—C21A—O21A—C2'A	−84.9 (3)	C1CD—C1DD—C1ED—C1FD	−1.4 (4)
C21A—O21A—C2'A—O2A	−7.8 (3)	C1DD—C1ED—C1FD—C1GD	1.9 (5)
C21A—O21A—C2'A—C2AA	168.67 (19)	C1ED—C1FD—C1GD—C1HD	−1.2 (5)
O2A—C2'A—C2AA—N2A	−26.0 (3)	C1DD—C1CD—C1HD—C1GD	0.4 (3)
O21A—C2'A—C2AA—N2A	157.57 (18)	C1BD—C1CD—C1HD—C1GD	178.45 (19)
O2A—C2'A—C2AA—C2BA	94.8 (3)	C1FD—C1GD—C1HD—C1CD	0.1 (4)
O21A—C2'A—C2AA—C2BA	−81.6 (2)	C1'D—C1AD—N1D—C5D	−118.2 (2)
N2A—C2AA—C2BA—C2CA	−67.7 (3)	C1BD—C1AD—N1D—C5D	118.9 (2)
C2'A—C2AA—C2BA—C2CA	170.4 (2)	C1AD—N1D—C5D—O0D	6.0 (4)
C2AA—C2BA—C2CA—C2EA	−74.4 (3)	C1AD—N1D—C5D—OD	−175.53 (19)
C2AA—C2BA—C2CA—C2DA	162.5 (2)	O0D—C5D—OD—C4D	−18.0 (4)
C2'A—C2AA—N2A—C'1A	−73.3 (3)	N1D—C5D—OD—C4D	163.5 (2)
C2BA—C2AA—N2A—C'1A	166.1 (2)	C5D—OD—C4D—C1D	−63.9 (3)
C2AA—N2A—C'1A—O1A	−0.9 (3)	C5D—OD—C4D—C3D	61.3 (3)
C2AA—N2A—C'1A—C1AA	−179.39 (19)	C5D—OD—C4D—C2D	178.9 (2)
O1A—C'1A—C1AA—N1A	−61.9 (3)	C27E—C22E—C23E—C24E	0.2 (3)
N2A—C'1A—C1AA—N1A	116.6 (2)	C21E—C22E—C23E—C24E	−176.3 (3)
O1A—C'1A—C1AA—C1BA	59.5 (3)	C22E—C23E—C24E—C25E	−0.1 (6)
N2A—C'1A—C1AA—C1BA	−122.03 (19)	C23E—C24E—C25E—C26E	−0.2 (7)
N1A—C1AA—C1BA—C1CA	−67.53 (17)	C24E—C25E—C26E—C27E	0.4 (6)
C'1A—C1AA—C1BA—C1CA	171.96 (11)	C23E—C22E—C27E—C26E	0.0 (4)
C1AA—C1BA—C1CA—C1HA	−5.36 (16)	C21E—C22E—C27E—C26E	176.4 (3)
C1AA—C1BA—C1CA—C1DA	175.80 (10)	C25E—C26E—C27E—C22E	−0.3 (5)
C1HA—C1CA—C1DA—C1EA	0.01 (19)	C27E—C22E—C21E—O21E	−93.9 (3)
C1BA—C1CA—C1DA—C1EA	178.90 (16)	C23E—C22E—C21E—O21E	82.5 (3)
C1CA—C1DA—C1EA—C1FA	1.3 (4)	C22E—C21E—O21E—C2'E	−165.7 (3)
C1DA—C1EA—C1FA—C1GA	−1.4 (5)	C21E—O21E—C2'E—O2E	2.6 (5)
C1EA—C1FA—C1GA—C1HA	0.1 (5)	C21E—O21E—C2'E—C2AE	178.6 (3)
C1DA—C1CA—C1HA—C1GA	−1.3 (3)	O2E—C2'E—C2AE—N2E	−166.1 (3)
C1BA—C1CA—C1HA—C1GA	179.91 (19)	O21E—C2'E—C2AE—N2E	17.9 (3)
C1FA—C1GA—C1HA—C1CA	1.2 (4)	O2E—C2'E—C2AE—C2BE	−40.8 (4)
C1BA—C1AA—N1A—C5A	131.4 (2)	O21E—C2'E—C2AE—C2BE	143.2 (2)
C'1A—C1AA—N1A—C5A	−106.3 (2)	N2E—C2AE—C2BE—C2CE	−77.0 (3)
C1AA—N1A—C5A—O0A	3.0 (4)	C2'E—C2AE—C2BE—C2CE	158.6 (2)
C1AA—N1A—C5A—OA	−177.05 (18)	C2AE—C2BE—C2CE—C2EE	172.5 (2)
O0A—C5A—OA—C4A	−21.5 (3)	C2AE—C2BE—C2CE—C2DE	−65.1 (3)
N1A—C5A—OA—C4A	158.6 (2)	C2'E—C2AE—N2E—C1'E	−97.5 (3)
C5A—OA—C4A—C2A	−173.5 (2)	C2BE—C2AE—N2E—C1'E	138.4 (2)
C5A—OA—C4A—C1A	67.6 (3)	C2AE—N2E—C1'E—O1E	−13.8 (3)
C5A—OA—C4A—C3A	−57.0 (3)	C2AE—N2E—C1'E—C1AE	163.8 (2)
C27B—C22B—C23B—C24B	−0.2 (2)	O1E—C1'E—C1AE—N1E	−53.9 (3)
C21B—C22B—C23B—C24B	178.3 (3)	N2E—C1'E—C1AE—N1E	128.3 (2)
C22B—C23B—C24B—C25B	1.2 (4)	O1E—C1'E—C1AE—C1BE	68.2 (3)
C23B—C24B—C25B—C26B	−1.8 (5)	N2E—C1'E—C1AE—C1BE	−109.5 (2)
C24B—C25B—C26B—C27B	1.4 (5)	N1E—C1AE—C1BE—C1CE	−60.06 (17)
C23B—C22B—C27B—C26B	−0.1 (3)	C1'E—C1AE—C1BE—C1CE	177.69 (12)
C21B—C22B—C27B—C26B	−178.6 (2)	C1AE—C1BE—C1CE—C1HE	89.35 (19)
C25B—C26B—C27B—C22B	−0.4 (4)	C1AE—C1BE—C1CE—C1DE	−87.40 (11)
C27B—C22B—C21B—O21B	−25.7 (3)	C1HE—C1CE—C1DE—C1EE	−0.4 (2)
C23B—C22B—C21B—O21B	155.77 (14)	C1BE—C1CE—C1DE—C1EE	176.38 (16)
C22B—C21B—O21B—C2'B	−178.1 (2)	C1CE—C1DE—C1EE—C1FE	0.2 (3)
C21B—O21B—C2'B—O2B	−1.1 (4)	C1DE—C1EE—C1FE—C1GE	−0.2 (5)
C21B—O21B—C2'B—C2AB	179.2 (2)	C1EE—C1FE—C1GE—C1HE	0.5 (5)
O2B—C2'B—C2AB—N2B	163.7 (2)	C1DE—C1CE—C1HE—C1GE	0.7 (3)
O21B—C2'B—C2AB—N2B	−16.7 (3)	C1BE—C1CE—C1HE—C1GE	−176.0 (2)
O2B—C2'B—C2AB—C2BB	−74.4 (3)	C1FE—C1GE—C1HE—C1CE	−0.8 (5)
O21B—C2'B—C2AB—C2BB	105.2 (2)	C1'E—C1AE—N1E—C5E	−125.9 (2)
N2B—C2AB—C2BB—C2CB	−64.4 (3)	C1BE—C1AE—N1E—C5E	113.4 (2)
C2'B—C2AB—C2BB—C2CB	172.3 (2)	C1AE—N1E—C5E—O0E	8.9 (3)
C2AB—C2BB—C2CB—C2EB	−71.1 (3)	C1AE—N1E—C5E—OE	−172.50 (19)
C2AB—C2BB—C2CB—C2DB	166.3 (2)	O0E—C5E—OE—C4E	−5.8 (4)
C2'B—C2AB—N2B—C1'B	−64.6 (3)	N1E—C5E—OE—C4E	175.7 (2)
C2BB—C2AB—N2B—C1'B	173.8 (2)	C5E—OE—C4E—C2E	−174.3 (2)
C2AB—N2B—C1'B—O1B	−8.3 (3)	C5E—OE—C4E—C1E	67.8 (3)
C2AB—N2B—C1'B—C1AB	171.7 (2)	C5E—OE—C4E—C3E	−56.2 (3)
O1B—C1'B—C1AB—N1B	−68.1 (3)	C27F—C22F—C23F—C24F	−0.15 (16)
N2B—C1'B—C1AB—N1B	112.0 (2)	C21F—C22F—C23F—C24F	179.4 (2)
O1B—C1'B—C1AB—C1BB	55.6 (3)	C22F—C23F—C24F—C25F	0.0 (3)
N2B—C1'B—C1AB—C1BB	−124.35 (19)	C23F—C24F—C25F—C26F	0.4 (4)
N1B—C1AB—C1BB—C1CB	−66.07 (16)	C24F—C25F—C26F—C27F	−0.8 (4)
C1'B—C1AB—C1BB—C1CB	170.27 (12)	C23F—C22F—C27F—C26F	−0.2 (3)
C1AB—C1BB—C1CB—C1HB	94.69 (17)	C21F—C22F—C27F—C26F	−179.8 (2)
C1AB—C1BB—C1CB—C1DB	−80.18 (10)	C25F—C26F—C27F—C22F	0.7 (4)
C1HB—C1CB—C1DB—C1EB	0.04 (18)	C27F—C22F—C21F—O21F	175.4 (2)
C1BB—C1CB—C1DB—C1EB	174.98 (15)	C23F—C22F—C21F—O21F	−4.1 (3)
C1CB—C1DB—C1EB—C1FB	−0.5 (3)	C22F—C21F—O21F—C2'F	−161.3 (2)
C1DB—C1EB—C1FB—C1GB	0.9 (4)	C21F—O21F—C2'F—O2F	−0.9 (4)
C1EB—C1FB—C1GB—C1HB	−1.0 (5)	C21F—O21F—C2'F—C2AF	−179.6 (2)
C1FB—C1GB—C1HB—C1CB	0.6 (4)	O2F—C2'F—C2AF—N2F	9.7 (3)
C1DB—C1CB—C1HB—C1GB	−0.1 (3)	O21F—C2'F—C2AF—N2F	−171.62 (18)
C1BB—C1CB—C1HB—C1GB	−175.01 (19)	O2F—C2'F—C2AF—C2BF	132.8 (3)
C1'B—C1AB—N1B—C5B	−122.3 (2)	O21F—C2'F—C2AF—C2BF	−48.6 (3)
C1BB—C1AB—N1B—C5B	113.7 (2)	N2F—C2AF—C2BF—C2CF	−61.7 (3)
C1AB—N1B—C5B—O0B	11.6 (4)	C2'F—C2AF—C2BF—C2CF	175.8 (2)
C1AB—N1B—C5B—OB	−169.30 (19)	C2AF—C2BF—C2CF—C2DF	169.3 (2)
O0B—C5B—OB—C4B	−12.0 (4)	C2AF—C2BF—C2CF—C2EF	−67.0 (3)
N1B—C5B—OB—C4B	168.9 (2)	C2'F—C2AF—N2F—C1'F	−81.2 (3)
C5B—OB—C4B—C1B	−60.6 (3)	C2BF—C2AF—N2F—C1'F	153.5 (2)
C5B—OB—C4B—C2B	65.3 (3)	C2AF—N2F—C1'F—O1F	−6.4 (4)
C5B—OB—C4B—C3B	−177.9 (2)	C2AF—N2F—C1'F—C1AF	169.9 (2)
C27C—C22C—C23C—C24C	0.1 (2)	O1F—C1'F—C1AF—N1F	−44.0 (3)
C21C—C22C—C23C—C24C	178.2 (3)	N2F—C1'F—C1AF—N1F	139.7 (2)
C22C—C23C—C24C—C25C	−0.2 (4)	O1F—C1'F—C1AF—C1BF	78.3 (3)
C23C—C24C—C25C—C26C	0.3 (5)	N2F—C1'F—C1AF—C1BF	−98.0 (2)
C24C—C25C—C26C—C27C	−0.3 (5)	N1F—C1AF—C1BF—C1CF	−69.17 (17)
C23C—C22C—C27C—C26C	0.0 (3)	C1'F—C1AF—C1BF—C1CF	167.46 (12)
C21C—C22C—C27C—C26C	−178.1 (3)	C1AF—C1BF—C1CF—C1HF	128.98 (19)
C25C—C26C—C27C—C22C	0.1 (5)	C1AF—C1BF—C1CF—C1DF	−54.38 (10)
C27C—C22C—C21C—O21C	102.2 (3)	C1HF—C1CF—C1DF—C1EF	0.13 (19)
C23C—C22C—C21C—O21C	−75.9 (3)	C1BF—C1CF—C1DF—C1EF	−176.52 (15)
C22C—C21C—O21C—C2'C	−87.4 (3)	C1CF—C1DF—C1EF—C1FF	0.5 (3)
C21C—O21C—C2'C—O2C	−13.1 (4)	C1DF—C1EF—C1FF—C1GF	−0.7 (4)
C21C—O21C—C2'C—C2AC	164.8 (2)	C1EF—C1FF—C1GF—C1HF	0.3 (5)
O2C—C2'C—C2AC—N2C	119.0 (3)	C1FF—C1GF—C1HF—C1CF	0.3 (4)
O21C—C2'C—C2AC—N2C	−58.9 (3)	C1DF—C1CF—C1HF—C1GF	−0.5 (3)
O2C—C2'C—C2AC—C2BC	−118.2 (3)	C1BF—C1CF—C1HF—C1GF	176.2 (2)
O21C—C2'C—C2AC—C2BC	63.9 (3)	C1'F—C1AF—N1F—C5F	−70.3 (3)
N2C—C2AC—C2BC—C2CC	−46.0 (3)	C1BF—C1AF—N1F—C5F	168.66 (19)
C2'C—C2AC—C2BC—C2CC	−166.9 (2)	C1AF—N1F—C5F—O0F	−0.1 (4)
C2AC—C2BC—C2CC—C2EC	179.9 (3)	C1AF—N1F—C5F—OF	−179.80 (19)
C2AC—C2BC—C2CC—C2DC	−53.3 (3)	O0F—C5F—OF—C4F	4.9 (4)
C2'C—C2AC—N2C—C1'C	−104.0 (3)	N1F—C5F—OF—C4F	−175.4 (2)
C2BC—C2AC—N2C—C1'C	132.8 (3)	C5F—OF—C4F—C1F	60.5 (3)
C2AC—N2C—C1'C—O1C	−3.6 (4)	C5F—OF—C4F—C3F	−63.1 (3)
C2AC—N2C—C1'C—C1AC	172.6 (2)	C5F—OF—C4F—C2F	179.4 (2)
O1C—C1'C—C1AC—N1C	−41.4 (3)	C27G—C22G—C23G—C24G	−0.09 (19)
N2C—C1'C—C1AC—N1C	142.2 (2)	C21G—C22G—C23G—C24G	177.3 (3)
O1C—C1'C—C1AC—C1BC	80.0 (3)	C22G—C23G—C24G—C25G	−0.1 (3)
N2C—C1'C—C1AC—C1BC	−96.3 (2)	C23G—C24G—C25G—C26G	0.8 (4)
N1C—C1AC—C1BC—C1CC	−69.39 (17)	C24G—C25G—C26G—C27G	−1.5 (5)
C1'C—C1AC—C1BC—C1CC	168.91 (12)	C25G—C26G—C27G—C22G	1.3 (5)
C1AC—C1BC—C1CC—C1HC	115.2 (2)	C23G—C22G—C27G—C26G	−0.5 (3)
C1AC—C1BC—C1CC—C1DC	−68.10 (11)	C21G—C22G—C27G—C26G	−178.0 (3)
C1HC—C1CC—C1DC—C1EC	0.2 (2)	C27G—C22G—C21G—O21	177.7 (2)
C1BC—C1CC—C1DC—C1EC	−176.54 (18)	C23G—C22G—C21G—O21	0.2 (3)
C1CC—C1DC—C1EC—C1FC	−0.7 (4)	C22G—C21G—O21—C2'G	−158.9 (2)
C1DC—C1EC—C1FC—C1GC	0.3 (7)	C21G—O21—C2'G—O2G	−1.2 (4)
C1EC—C1FC—C1GC—C1HC	0.6 (7)	C21G—O21—C2'G—C2AG	−176.9 (2)
C1DC—C1CC—C1HC—C1GC	0.7 (4)	O2G—C2'G—C2AG—N2G	134.7 (3)
C1BC—C1CC—C1HC—C1GC	177.5 (3)	O21—C2'G—C2AG—N2G	−49.8 (3)
C1FC—C1GC—C1HC—C1CC	−1.1 (6)	O2G—C2'G—C2AG—C2BG	−101.4 (3)
C1'C—C1AC—N1C—C5C	−70.2 (3)	O21—C2'G—C2AG—C2BG	74.1 (3)
C1BC—C1AC—N1C—C5C	170.34 (18)	N2G—C2AG—C2BG—C2CG	178.6 (2)
C1AC—N1C—C5C—O0C	−7.6 (3)	C2'G—C2AG—C2BG—C2CG	54.5 (3)
C1AC—N1C—C5C—OC	173.42 (19)	C2AG—C2BG—C2CG—C2DG	−168.4 (3)
O0C—C5C—OC—C4C	12.5 (3)	C2AG—C2BG—C2CG—C2EG	68.5 (3)
N1C—C5C—OC—C4C	−168.55 (19)	C2'G—C2AG—N2G—C1'G	−59.6 (3)
C5C—OC—C4C—C3C	61.8 (3)	C2BG—C2AG—N2G—C1'G	176.8 (2)
C5C—OC—C4C—C1C	179.4 (2)	C2AG—N2G—C1'G—O1G	−2.5 (4)
C5C—OC—C4C—C2C	−63.0 (3)	C2AG—N2G—C1'G—C1AG	174.7 (2)
C27D—C22D—C23D—C24D	0.08 (19)	O1G—C1'G—C1AG—N1G	−54.9 (3)
C21D—C22D—C23D—C24D	−176.6 (2)	N2G—C1'G—C1AG—N1G	127.8 (2)
C22D—C23D—C24D—C25D	−0.5 (3)	O1G—C1'G—C1AG—C1BG	66.9 (3)
C23D—C24D—C25D—C26D	−0.4 (5)	N2G—C1'G—C1AG—C1BG	−110.3 (2)
C24D—C25D—C26D—C27D	1.8 (5)	N1G—C1AG—C1BG—C1CG	−64.18 (18)
C25D—C26D—C27D—C22D	−2.2 (4)	C1'G—C1AG—C1BG—C1CG	174.83 (12)
C23D—C22D—C27D—C26D	1.3 (3)	C1AG—C1BG—C1CG—C1HG	91.2 (2)
C21D—C22D—C27D—C26D	178.1 (2)	C1AG—C1BG—C1CG—C1DG	−87.51 (11)
C27D—C22D—C21D—O21D	107.5 (2)	C1HG—C1CG—C1DG—C1EG	−0.2 (2)
C23D—C22D—C21D—O21D	−75.8 (2)	C1BG—C1CG—C1DG—C1EG	178.57 (15)
C22D—C21D—O21D—C2'D	−174.46 (19)	C1CG—C1DG—C1EG—C1FG	0.6 (3)
C21D—O21D—C2'D—O2D	4.1 (4)	C1DG—C1EG—C1FG—C1GG	−0.6 (5)
C21D—O21D—C2'D—C2AD	−178.4 (2)	C1EG—C1FG—C1GG—C1HG	0.2 (5)
O2D—C2'D—C2AD—N2D	−145.2 (2)	C1DG—C1CG—C1HG—C1GG	−0.2 (4)
O21D—C2'D—C2AD—N2D	37.2 (3)	C1BG—C1CG—C1HG—C1GG	−179.0 (3)
O2D—C2'D—C2AD—C2BD	−22.7 (3)	C1FG—C1GG—C1HG—C1CG	0.2 (5)
O21D—C2'D—C2AD—C2BD	159.7 (2)	C1'G—C1AG—N1G—C5G	−117.0 (2)
N2D—C2AD—C2BD—C2CD	−69.1 (3)	C1BG—C1AG—N1G—C5G	122.5 (2)
C2'D—C2AD—C2BD—C2CD	167.4 (2)	C1AG—N1G—C5G—O0G	3.6 (4)
C2AD—C2BD—C2CD—C2ED	−82.4 (3)	C1AG—N1G—C5G—OG	−176.8 (2)
C2AD—C2BD—C2CD—C2DD	153.7 (3)	O0G—C5G—OG—C4G	−2.4 (4)
C2BD—C2AD—N2D—C1'D	116.5 (3)	N1G—C5G—OG—C4G	178.1 (2)
C2'D—C2AD—N2D—C1'D	−120.2 (2)	C5G—OG—C4G—C1G	−60.6 (3)
C2AD—N2D—C1'D—O1D	3.7 (4)	C5G—OG—C4G—C2G	−178.5 (2)
C2AD—N2D—C1'D—C1AD	−178.5 (2)	C5G—OG—C4G—C3G	63.8 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2A—H2A···O1E	0.88	2.02	2.867 (3)	163
N1A—H1A···O0F	0.88	2.05	2.894 (2)	161
N2B—H2B···O1D^i	0.88	2.17	2.815 (2)	130
N1B—H1B···O0C	0.88	2.13	2.942 (3)	154
N2C—H2C···O1B	0.88	1.93	2.803 (2)	171
N1C—H1C···O0E^ii	0.88	2.19	2.968 (3)	147
N2D—H2D···O1G^iii	0.88	1.92	2.773 (3)	162
N1D—H1D···O0B^iv	0.88	2.23	2.962 (3)	141
N2E—H2E···O1C^v	0.88	1.94	2.801 (3)	165
N1E—H1E···O0A	0.88	2.52	3.253 (3)	141
N2F—H2F···O1A	0.88	2.01	2.891 (3)	176
N1F—H1F···O0G^vi	0.88	2.06	2.923 (3)	166
N2G—H2G···O1F^vii	0.88	1.97	2.785 (3)	153
N1G—H1G···O0D^viii	0.88	2.34	3.125 (3)	149

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