Observation of an infrequent enanti­omer/conformer substitutional disorder in ethyl 13-ethyl-4-oxo-8,13-di­hydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxyl­ate heptane hemisolvate

Considering the importance of quinolones due to their broad spectrum of bio­logical activities, the crystal structure of the title compound, C₂₂H₂₁NO₃·0.5C₇H₁₆, has been determined. Two enanti­omers of the benzazepinoquinoline molecule and one mol­ecule of heptane form the asymmetric unit of this centrosymmetric triclinic (P) crystal. All the mol­ecules in the crystal present disorder. Substitutional disorder is observed for the benzazepine mol­ecules, where a minority conformer of the R enanti­omer replaces the main conformer of the S enanti­omer and vice versa. Positional disorder is found for the heptane solvent mol­ecule, which occupies a void left by the independent enanti­omers of both conformers.

Computing details

Data collection: APEX2 (Bruker, 2013); cell refinement: SAINT (Bruker, 2013); data reduction: SAINT (Bruker, 2013); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: PLATON (Spek, 2009).

Ethyl 13-ethyl-4-oxo-8,13-dihydro-4H-benzo[5,6]azepino[3,2,1-ij]quinoline-5-carboxylate heptane hemisolvate

Crystal data

C22H21NO3·0.5C7H16	Z = 4
Mr = 397.50	F(000) = 852
Triclinic, P1	Dx = 1.264 Mg m^−3
a = 11.9894 (3) Å	Cu Kα radiation, λ = 1.54178 Å
b = 13.6171 (4) Å	Cell parameters from 9513 reflections
c = 14.3939 (4) Å	θ = 3.5–74.6°
α = 89.4670 (13)°	µ = 0.65 mm^−1
β = 74.3830 (12)°	T = 100 K
γ = 68.1250 (12)°	Parallelepiped, colourless
V = 2089.34 (10) Å^3	0.41 × 0.20 × 0.09 mm

Data collection

Bruker D8 Venture/Photon 100 CMOS diffractometer	8506 independent reflections
Radiation source: Cu Incoatec microsource	7414 reflections with I > 2σ(I)
Detector resolution: 10.4167 pixels mm^-1	Rint = 0.052
φ and ω scans	θmax = 74.7°, θmin = 3.2°
Absorption correction: multi-scan (SADABS; Bruker, 2013)	h = −14→15
Tmin = 0.621, Tmax = 0.754	k = −17→17
58149 measured reflections	l = −17→18

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.058	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.155	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0748P)^2 + 1.6604P] where P = (Fo^2 + 2Fc^2)/3
8506 reflections	(Δ/σ)max < 0.001
930 parameters	Δρmax = 0.69 e Å^−3
2653 restraints	Δρmin = −0.59 e Å^−3

Special details

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

7.8538 (0.0244) x - 6.2226 (0.0326) y + 3.8100 (0.0461) z = 6.4268 (0.0231)

Angle to previous plane (with approximate esd) = 36.268 ( 0.201 )

* 0.5537 (0.0053) C10A^a * -0.1498 (0.0059) N1A^a * -0.2478 (0.0061) C11A^a * 0.0576 (0.0046) C12A^a * 0.3646 (0.0033) C3A^a * -0.3441 (0.0051) C4A^a * -0.2343 (0.0072) C9A^a 1.8782 (0.0049) C2A^a

Rms deviation of fitted atoms = 0.3162

9.3073 (0.0551) x - 3.9879 (0.0948) y + 4.7559 (0.1199) z = 8.1782 (0.0539)

Angle to previous plane (with approximate esd) = 10.485 ( 0.892 )

* 0.5326 (0.0134) C10B^b * -0.0284 (0.0149) N1B^b * -0.2954 (0.0160) C11B^b * -0.0484 (0.0120) C12B^b * 0.5304 (0.0084) C3B^b * -0.3613 (0.0123) C4B^b * -0.3294 (0.0174) C9B^b 0.8771 (0.0198) C2B^b

Rms deviation of fitted atoms = 0.3575

11.9145 (0.0035) x + 6.4516 (0.0314) y + 3.7218 (0.0463) z = 15.5560 (0.0387)

Angle to previous plane (with approximate esd) = 45.445 ( 0.369 )

* 0.5609 (0.0047) C10C^a * -0.1486 (0.0070) N1C^a * -0.2608 (0.0074) C11C^a * 0.0669 (0.0051) C12C^a * 0.3757 (0.0031) C3C^a * -0.3636 (0.0051) C4C^a * -0.2304 (0.0075) C9C^a 1.8916 (0.0044) C2C^a

Rms deviation of fitted atoms = 0.3242

11.9198 (0.0143) x + 3.9989 (0.1483) y + 4.9184 (0.1909) z = 15.2477 (0.1735)

Angle to previous plane (with approximate esd) = 11.791 ( 0.233 )

* 0.5338 (0.0185) C10D^b * 0.0267 (0.0286) N1D^b * -0.3266 (0.0305) C11D^b * -0.0737 (0.0207) C12D^b * 0.5618 (0.0125) C3D^b * -0.3312 (0.0200) C4D^b * -0.3909 (0.0300) C9D^b 0.9511 (0.0289) C2D^b

Rms deviation of fitted atoms = 0.3734

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
O1A	0.886 (3)	0.3171 (16)	−0.0475 (9)	0.0292 (7)	0.704 (6)
O2A	0.8907 (17)	0.4510 (8)	0.2136 (9)	0.0294 (11)	0.704 (6)
O3A	0.8491 (17)	0.4925 (8)	0.0723 (9)	0.0237 (7)	0.704 (6)
N1A	0.8374 (8)	0.1721 (6)	0.2025 (5)	0.0170 (8)	0.704 (6)
C4A	0.6697 (4)	0.0519 (4)	0.3007 (4)	0.0213 (8)	0.704 (6)
C5A	0.5521 (4)	0.0510 (4)	0.3498 (4)	0.0250 (9)	0.704 (6)
H5A	0.520340	0.006883	0.323436	0.030*	0.704 (6)
C6A	0.4818 (4)	0.1142 (4)	0.4366 (3)	0.0293 (10)	0.704 (6)
H6A	0.402320	0.112636	0.469287	0.035*	0.704 (6)
C7A	0.5259 (5)	0.1794 (5)	0.4761 (4)	0.0298 (10)	0.704 (6)
H7A	0.476327	0.223490	0.534899	0.036*	0.704 (6)
C8A	0.6434 (6)	0.1801 (6)	0.4293 (5)	0.0254 (13)	0.704 (6)
H8A	0.675017	0.223913	0.456300	0.031*	0.704 (6)
C9A	0.7143 (8)	0.1161 (8)	0.3424 (7)	0.0209 (7)	0.704 (6)
C10A	0.8404 (7)	0.1180 (5)	0.2924 (5)	0.0192 (10)	0.704 (6)
H10A	0.865240	0.155809	0.336602	0.023*	0.704 (6)
H10B	0.903703	0.044237	0.275964	0.023*	0.704 (6)
C11A	0.8284 (10)	0.1258 (6)	0.1196 (5)	0.0182 (9)	0.704 (6)
C12A	0.7954 (4)	0.0352 (4)	0.1199 (4)	0.0197 (9)	0.704 (6)
C13A	0.8012 (8)	−0.0075 (7)	0.0306 (5)	0.0238 (13)	0.704 (6)
H13A	0.780143	−0.068026	0.028809	0.029*	0.704 (6)
C14A	0.8364 (15)	0.0338 (8)	−0.0566 (6)	0.0238 (8)	0.704 (6)
H14A	0.845589	−0.001496	−0.116419	0.029*	0.704 (6)
C15A	0.8576 (11)	0.1260 (7)	−0.0550 (6)	0.0210 (9)	0.704 (6)
H15A	0.876984	0.157028	−0.113498	0.025*	0.704 (6)
C16A	0.851 (2)	0.1743 (10)	0.0330 (7)	0.0184 (7)	0.704 (6)
C17A	0.8655 (15)	0.2783 (9)	0.0303 (6)	0.0193 (9)	0.704 (6)
C18A	0.8599 (14)	0.3232 (7)	0.1227 (6)	0.0187 (8)	0.704 (6)
C19A	0.8517 (12)	0.2653 (6)	0.2016 (6)	0.0170 (11)	0.704 (6)
H19A	0.856453	0.293544	0.259786	0.020*	0.704 (6)
C20A	0.8692 (16)	0.4267 (7)	0.1411 (8)	0.0211 (7)	0.704 (6)
C21A	0.8579 (16)	0.5942 (8)	0.0902 (9)	0.0267 (10)	0.704 (6)
H21A	0.944209	0.582870	0.090811	0.032*	0.704 (6)
H21B	0.799350	0.630749	0.153729	0.032*	0.704 (6)
C22A	0.8244 (19)	0.6604 (11)	0.0096 (9)	0.0306 (12)	0.704 (6)
H22A	0.830448	0.729234	0.019232	0.046*	0.704 (6)
H22B	0.738456	0.671938	0.010305	0.046*	0.704 (6)
H22C	0.882472	0.623165	−0.052899	0.046*	0.704 (6)
C1A	0.8047 (10)	−0.1890 (6)	0.2950 (6)	0.0305 (17)	0.704 (6)
H1A	0.874723	−0.254211	0.298268	0.046*	0.704 (6)
H1B	0.742699	−0.207502	0.274653	0.046*	0.704 (6)
H1C	0.765432	−0.148283	0.359063	0.046*	0.704 (6)
C2A	0.8538 (3)	−0.1216 (2)	0.2214 (2)	0.0252 (7)	0.704 (6)
H2A	0.899034	−0.165155	0.158114	0.030*	0.704 (6)
H2B	0.914423	−0.101437	0.243481	0.030*	0.704 (6)
C3A	0.7487 (3)	−0.0196 (2)	0.20734 (19)	0.0221 (6)	0.704 (6)
H3A	0.689776	−0.045768	0.187903	0.027*	0.704 (6)
O1B	0.890 (7)	0.321 (4)	−0.054 (2)	0.0292 (7)	0.296 (6)
O2B	0.887 (4)	0.466 (2)	0.208 (2)	0.0294 (11)	0.296 (6)
O3B	0.848 (4)	0.502 (2)	0.065 (2)	0.0237 (7)	0.296 (6)
N1B	0.852 (2)	0.1820 (15)	0.1995 (12)	0.0170 (8)	0.296 (6)
C4B	0.7069 (9)	0.0389 (9)	0.2929 (9)	0.0230 (18)	0.296 (6)
C5B	0.5934 (10)	0.0279 (9)	0.3278 (8)	0.0247 (18)	0.296 (6)
H5B	0.579078	−0.026230	0.297570	0.030*	0.296 (6)
C6B	0.5009 (11)	0.0933 (10)	0.4052 (9)	0.0262 (19)	0.296 (6)
H6B	0.424191	0.083201	0.427900	0.031*	0.296 (6)
C7B	0.5173 (14)	0.1733 (12)	0.4506 (9)	0.031 (2)	0.296 (6)
H7B	0.453285	0.217552	0.504806	0.037*	0.296 (6)
C8B	0.6297 (15)	0.1881 (15)	0.4157 (12)	0.024 (2)	0.296 (6)
H8B	0.642296	0.243137	0.446020	0.029*	0.296 (6)
C9B	0.724 (2)	0.122 (2)	0.3362 (17)	0.0209 (7)	0.296 (6)
C10B	0.8445 (16)	0.1366 (13)	0.2935 (12)	0.021 (2)	0.296 (6)
H10C	0.854319	0.184032	0.339683	0.025*	0.296 (6)
H10D	0.914944	0.066744	0.284486	0.025*	0.296 (6)
C11B	0.843 (3)	0.1313 (16)	0.1187 (13)	0.0182 (9)	0.296 (6)
C12B	0.8262 (11)	0.0328 (10)	0.1201 (9)	0.0191 (18)	0.296 (6)
C13B	0.822 (2)	−0.0091 (17)	0.0348 (12)	0.021 (2)	0.296 (6)
H13B	0.813319	−0.075739	0.033660	0.025*	0.296 (6)
C14B	0.829 (4)	0.042 (2)	−0.0500 (14)	0.0238 (8)	0.296 (6)
H14B	0.822147	0.011814	−0.106500	0.029*	0.296 (6)
C15B	0.845 (3)	0.1365 (18)	−0.0507 (15)	0.0210 (9)	0.296 (6)
H15B	0.849391	0.171953	−0.107945	0.025*	0.296 (6)
C16B	0.856 (5)	0.181 (3)	0.0322 (16)	0.0184 (7)	0.296 (6)
C17B	0.875 (4)	0.283 (2)	0.0242 (16)	0.0193 (9)	0.296 (6)
C18B	0.867 (3)	0.3328 (17)	0.1156 (16)	0.0187 (8)	0.296 (6)
C19B	0.859 (3)	0.2775 (16)	0.1939 (15)	0.0180 (19)	0.296 (6)
H19B	0.859844	0.310217	0.251777	0.022*	0.296 (6)
C20B	0.869 (4)	0.4389 (17)	0.134 (2)	0.0211 (7)	0.296 (6)
C21B	0.853 (4)	0.605 (2)	0.081 (2)	0.0267 (10)	0.296 (6)
H21C	0.936933	0.595524	0.086961	0.032*	0.296 (6)
H21D	0.789084	0.644640	0.141034	0.032*	0.296 (6)
C22B	0.831 (5)	0.665 (3)	−0.004 (3)	0.0306 (12)	0.296 (6)
H22D	0.856711	0.724989	−0.003753	0.046*	0.296 (6)
H22E	0.741030	0.691273	0.001095	0.046*	0.296 (6)
H22F	0.878939	0.617694	−0.063759	0.046*	0.296 (6)
C1B	0.826 (2)	−0.2035 (15)	0.2791 (13)	0.029 (3)	0.296 (6)
H1D	0.840989	−0.277928	0.262405	0.044*	0.296 (6)
H1E	0.747503	−0.171648	0.331664	0.044*	0.296 (6)
H1F	0.895509	−0.200286	0.300337	0.044*	0.296 (6)
C2B	0.8150 (7)	−0.1421 (5)	0.1899 (5)	0.0276 (15)	0.296 (6)
H2C	0.886330	−0.181926	0.133149	0.033*	0.296 (6)
H2D	0.736400	−0.134617	0.175147	0.033*	0.296 (6)
C3B	0.8153 (8)	−0.0316 (5)	0.2091 (4)	0.0212 (13)	0.296 (6)
H3B	0.892764	−0.044570	0.229203	0.025*	0.296 (6)
O1C	0.8906 (6)	0.2508 (6)	0.4518 (5)	0.0247 (11)	0.791 (5)
O2C	0.9020 (7)	0.1141 (7)	0.7140 (5)	0.0296 (14)	0.791 (5)
O3C	0.8557 (12)	0.1015 (6)	0.5754 (8)	0.0242 (9)	0.791 (5)
N1C	0.8426 (10)	0.4305 (4)	0.6962 (4)	0.0179 (6)	0.791 (5)
C4C	0.6717 (3)	0.6602 (3)	0.7873 (3)	0.0196 (7)	0.791 (5)
C5C	0.5518 (3)	0.7355 (3)	0.8318 (3)	0.0286 (8)	0.791 (5)
H5C	0.519307	0.798627	0.802404	0.034*	0.791 (5)
C6C	0.4794 (4)	0.7186 (3)	0.9193 (3)	0.0321 (9)	0.791 (5)
H6C	0.397960	0.770410	0.949234	0.039*	0.791 (5)
C7C	0.5257 (4)	0.6266 (3)	0.9627 (3)	0.0306 (8)	0.791 (5)
H7C	0.475919	0.615314	1.022060	0.037*	0.791 (5)
C8C	0.6457 (3)	0.5505 (4)	0.9190 (4)	0.0247 (8)	0.791 (5)
H8C	0.677330	0.487028	0.948202	0.030*	0.791 (5)
C9C	0.7185 (7)	0.5683 (5)	0.8325 (7)	0.0200 (6)	0.791 (5)
C10C	0.8453 (4)	0.4849 (3)	0.7839 (3)	0.0190 (8)	0.791 (5)
H10E	0.907617	0.518283	0.765355	0.023*	0.791 (5)
H10F	0.871032	0.432121	0.829614	0.023*	0.791 (5)
C11C	0.8315 (12)	0.4822 (4)	0.6118 (4)	0.0175 (6)	0.791 (5)
C12C	0.7993 (4)	0.5940 (3)	0.6091 (3)	0.0194 (8)	0.791 (5)
C13C	0.8030 (8)	0.6317 (4)	0.5187 (3)	0.0223 (9)	0.791 (5)
H13C	0.786348	0.705234	0.514281	0.027*	0.791 (5)
C14C	0.8296 (5)	0.5683 (4)	0.4346 (3)	0.0227 (9)	0.791 (5)
H14C	0.833984	0.597479	0.374158	0.027*	0.791 (5)
C15C	0.8494 (6)	0.4626 (4)	0.4398 (3)	0.0209 (10)	0.791 (5)
H15C	0.863191	0.419223	0.383212	0.025*	0.791 (5)
C16C	0.8493 (17)	0.4186 (5)	0.5283 (5)	0.0187 (5)	0.791 (5)
C17C	0.8697 (10)	0.3043 (5)	0.5283 (5)	0.0199 (9)	0.791 (5)
C18C	0.865 (3)	0.2637 (9)	0.6218 (8)	0.0203 (7)	0.791 (5)
C19C	0.8557 (12)	0.3284 (4)	0.6984 (6)	0.0193 (7)	0.791 (5)
H19C	0.858549	0.298404	0.758024	0.023*	0.791 (5)
C20C	0.875 (2)	0.1545 (8)	0.6430 (8)	0.0221 (8)	0.791 (5)
C21C	0.8671 (8)	−0.0066 (5)	0.5952 (6)	0.0268 (8)	0.791 (5)
H21E	0.815250	−0.006453	0.661632	0.032*	0.791 (5)
H21F	0.955462	−0.052204	0.589577	0.032*	0.791 (5)
C22C	0.8224 (8)	−0.0480 (5)	0.5218 (3)	0.0313 (11)	0.791 (5)
H22G	0.832028	−0.121725	0.531407	0.047*	0.791 (5)
H22H	0.872154	−0.045086	0.456349	0.047*	0.791 (5)
H22I	0.733782	−0.004068	0.529965	0.047*	0.791 (5)
C1C	0.8043 (6)	0.8139 (5)	0.7807 (4)	0.0301 (13)	0.791 (5)
H1G	0.872346	0.836924	0.781637	0.045*	0.791 (5)
H1H	0.768223	0.797747	0.845725	0.045*	0.791 (5)
H1I	0.739214	0.870820	0.760605	0.045*	0.791 (5)
C2C	0.8560 (2)	0.7144 (2)	0.70922 (18)	0.0247 (6)	0.791 (5)
H2E	0.915643	0.655229	0.733367	0.030*	0.791 (5)
H2F	0.902901	0.728133	0.645945	0.030*	0.791 (5)
C3C	0.7519 (3)	0.68029 (18)	0.69429 (16)	0.0211 (5)	0.791 (5)
H3C	0.693654	0.744548	0.673172	0.025*	0.791 (5)
O1D	0.861 (2)	0.262 (2)	0.458 (2)	0.024 (3)	0.209 (5)
O2D	0.873 (3)	0.121 (3)	0.721 (2)	0.026 (3)	0.209 (5)
O3D	0.844 (5)	0.104 (2)	0.574 (3)	0.0242 (9)	0.209 (5)
N1D	0.850 (4)	0.4208 (16)	0.7035 (16)	0.0179 (6)	0.209 (5)
C4D	0.7043 (11)	0.6564 (11)	0.7921 (10)	0.020 (2)	0.209 (5)
C5D	0.5899 (12)	0.7406 (12)	0.8189 (12)	0.027 (2)	0.209 (5)
H5D	0.578197	0.801712	0.784375	0.033*	0.209 (5)
C6D	0.4918 (15)	0.7385 (12)	0.8947 (12)	0.028 (2)	0.209 (5)
H6D	0.415253	0.799171	0.912845	0.034*	0.209 (5)
C7D	0.5031 (13)	0.6507 (13)	0.9440 (11)	0.028 (2)	0.209 (5)
H7D	0.435640	0.650346	0.996822	0.034*	0.209 (5)
C8D	0.6153 (13)	0.5615 (14)	0.9155 (14)	0.022 (3)	0.209 (5)
H8D	0.625572	0.500344	0.949879	0.027*	0.209 (5)
C9D	0.713 (3)	0.5624 (18)	0.836 (3)	0.0200 (6)	0.209 (5)
C10D	0.8362 (18)	0.4702 (13)	0.7998 (12)	0.020 (2)	0.209 (5)
H10G	0.905280	0.495089	0.794460	0.024*	0.209 (5)
H10H	0.842516	0.416307	0.846786	0.024*	0.209 (5)
C11D	0.835 (5)	0.4772 (16)	0.6232 (17)	0.0175 (6)	0.209 (5)
C12D	0.8200 (19)	0.5863 (12)	0.6211 (11)	0.020 (2)	0.209 (5)
C13D	0.809 (3)	0.6319 (17)	0.5375 (13)	0.020 (2)	0.209 (5)
H13D	0.799059	0.704475	0.536077	0.024*	0.209 (5)
C14D	0.812 (2)	0.5792 (16)	0.4544 (12)	0.025 (3)	0.209 (5)
H14D	0.801235	0.615259	0.398681	0.029*	0.209 (5)
C15D	0.831 (3)	0.4734 (16)	0.4549 (14)	0.021 (2)	0.209 (5)
H15D	0.832697	0.435697	0.398923	0.025*	0.209 (5)
C16D	0.847 (7)	0.421 (2)	0.537 (2)	0.0187 (5)	0.209 (5)
C17D	0.856 (4)	0.3085 (18)	0.5330 (19)	0.0199 (9)	0.209 (5)
C18D	0.862 (11)	0.261 (3)	0.623 (3)	0.0203 (7)	0.209 (5)
C19D	0.865 (5)	0.3181 (18)	0.699 (2)	0.0193 (7)	0.209 (5)
H19D	0.878393	0.281731	0.754493	0.023*	0.209 (5)
C20D	0.869 (8)	0.152 (3)	0.641 (3)	0.0221 (8)	0.209 (5)
C21D	0.853 (4)	−0.005 (2)	0.586 (2)	0.0268 (8)	0.209 (5)
H21G	0.790580	−0.006721	0.646905	0.032*	0.209 (5)
H21H	0.937498	−0.050956	0.589525	0.032*	0.209 (5)
C22D	0.826 (3)	−0.044 (2)	0.5004 (15)	0.024 (2)	0.209 (5)
H22J	0.833387	−0.117360	0.505386	0.036*	0.209 (5)
H22K	0.886798	−0.039667	0.440731	0.036*	0.209 (5)
H22L	0.741077	0.001233	0.499033	0.036*	0.209 (5)
C1D	0.835 (3)	0.813 (2)	0.7767 (18)	0.033 (4)	0.209 (5)
H1J	0.842962	0.881445	0.762542	0.049*	0.209 (5)
H1K	0.910442	0.765013	0.791815	0.049*	0.209 (5)
H1L	0.761456	0.825435	0.832460	0.049*	0.209 (5)
C2D	0.8189 (10)	0.7639 (8)	0.6877 (7)	0.0266 (19)	0.209 (5)
H2G	0.740447	0.810856	0.674190	0.032*	0.209 (5)
H2H	0.890036	0.756308	0.630104	0.032*	0.209 (5)
C3D	0.8144 (10)	0.6553 (7)	0.7078 (6)	0.0216 (16)	0.209 (5)
H3D	0.891589	0.614916	0.727610	0.026*	0.209 (5)
C1E	0.4941 (10)	0.4854 (11)	0.4354 (10)	0.086 (4)	0.293 (4)
H1EA	0.428051	0.457152	0.455883	0.129*	0.293 (4)
H1EB	0.575993	0.426320	0.413691	0.129*	0.293 (4)
H1EC	0.492084	0.528993	0.490095	0.129*	0.293 (4)
C2E	0.4719 (12)	0.5550 (10)	0.3505 (10)	0.081 (2)	0.293 (4)
H2EA	0.466576	0.505385	0.303542	0.097*	0.293 (4)
H2EB	0.384364	0.605983	0.378401	0.097*	0.293 (4)
C3E	0.526 (2)	0.6177 (16)	0.288 (2)	0.071 (2)	0.293 (4)
H3EA	0.593789	0.620281	0.312934	0.085*	0.293 (4)
H3EB	0.567966	0.573344	0.224633	0.085*	0.293 (4)
C4E	0.4686 (15)	0.7203 (10)	0.2642 (12)	0.078 (2)	0.293 (4)
H4EA	0.468760	0.704573	0.197112	0.094*	0.293 (4)
H4EB	0.380780	0.737469	0.303352	0.094*	0.293 (4)
C5E	0.4705 (15)	0.8187 (11)	0.2596 (12)	0.090 (2)	0.293 (4)
H5EA	0.546625	0.813537	0.277247	0.108*	0.293 (4)
H5EB	0.398380	0.863692	0.313681	0.108*	0.293 (4)
C6E	0.4680 (18)	0.8833 (14)	0.1757 (12)	0.095 (3)	0.293 (4)
H6EA	0.379582	0.928272	0.180657	0.114*	0.293 (4)
H6EB	0.511456	0.931469	0.180388	0.114*	0.293 (4)
C7E	0.525 (2)	0.8226 (18)	0.0810 (13)	0.149 (5)	0.293 (4)
H7EA	0.519479	0.871404	0.030465	0.224*	0.293 (4)
H7EB	0.613805	0.779288	0.074233	0.224*	0.293 (4)
H7EC	0.481638	0.776083	0.074502	0.224*	0.293 (4)
C1F	0.5476 (5)	0.4418 (4)	0.3395 (4)	0.0851 (16)	0.707 (4)
H1FA	0.542190	0.376020	0.318014	0.128*	0.707 (4)
H1FB	0.633569	0.427148	0.340931	0.128*	0.707 (4)
H1FC	0.489843	0.468885	0.404536	0.128*	0.707 (4)
C2F	0.5135 (5)	0.5219 (4)	0.2715 (5)	0.0846 (14)	0.707 (4)
H2FA	0.570902	0.489387	0.206483	0.102*	0.707 (4)
H2FB	0.428403	0.530767	0.269545	0.102*	0.707 (4)
C3F	0.5122 (10)	0.6257 (7)	0.2826 (10)	0.0800 (17)	0.707 (4)
H3FA	0.458533	0.656082	0.349148	0.096*	0.707 (4)
H3FB	0.598554	0.616125	0.281596	0.096*	0.707 (4)
C4F	0.4757 (6)	0.7051 (4)	0.2227 (4)	0.0677 (12)	0.707 (4)
H4FA	0.501521	0.665734	0.158087	0.115*	0.707 (4)
H4FB	0.382988	0.731899	0.244018	0.101*	0.707 (4)
C5F	0.4995 (6)	0.7910 (5)	0.2039 (6)	0.0942 (15)	0.707 (4)
H5FA	0.587735	0.764279	0.163020	0.141*	0.707 (4)
H5FB	0.499820	0.819447	0.266864	0.141*	0.707 (4)
C6F	0.4355 (6)	0.8835 (6)	0.1609 (6)	0.0933 (17)	0.707 (4)
H6FA	0.378326	0.863972	0.133519	0.112*	0.707 (4)
H6FB	0.381114	0.938356	0.215914	0.112*	0.707 (4)
C7F	0.4893 (6)	0.9356 (6)	0.0913 (5)	0.1035 (18)	0.707 (4)
H7FA	0.423219	0.995898	0.075634	0.155*	0.707 (4)
H7FB	0.542858	0.961657	0.116117	0.155*	0.707 (4)
H7FC	0.540038	0.886408	0.032765	0.155*	0.707 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1A	0.048 (2)	0.0304 (16)	0.0155 (17)	−0.0224 (11)	−0.009 (2)	0.0078 (12)
O2A	0.0529 (14)	0.028 (3)	0.0206 (16)	−0.025 (3)	−0.0189 (11)	0.0102 (17)
O3A	0.0395 (8)	0.0194 (18)	0.0198 (19)	−0.0156 (17)	−0.0147 (14)	0.0078 (11)
N1A	0.023 (2)	0.0167 (14)	0.0157 (8)	−0.0111 (9)	−0.0070 (10)	0.0060 (8)
C4A	0.024 (2)	0.0202 (16)	0.0208 (15)	−0.0086 (15)	−0.0084 (15)	0.0078 (11)
C5A	0.022 (2)	0.024 (2)	0.030 (2)	−0.0104 (16)	−0.0067 (17)	0.0099 (16)
C6A	0.0233 (16)	0.030 (2)	0.028 (2)	−0.0066 (14)	−0.0016 (15)	0.0082 (17)
C7A	0.0307 (16)	0.0292 (16)	0.025 (2)	−0.0087 (13)	−0.0047 (17)	0.0058 (17)
C8A	0.0291 (19)	0.0238 (18)	0.021 (2)	−0.0072 (16)	−0.0069 (16)	0.0072 (16)
C9A	0.0266 (15)	0.0196 (14)	0.0184 (14)	−0.0100 (8)	−0.0081 (9)	0.0097 (12)
C10A	0.0294 (16)	0.018 (2)	0.0141 (13)	−0.0101 (14)	−0.0106 (12)	0.0083 (14)
C11A	0.020 (2)	0.0187 (11)	0.0175 (8)	−0.0079 (9)	−0.0071 (10)	0.0022 (7)
C12A	0.021 (2)	0.0182 (13)	0.0227 (14)	−0.0094 (14)	−0.0081 (14)	0.0038 (10)
C13A	0.028 (3)	0.0213 (16)	0.0254 (16)	−0.0104 (18)	−0.0110 (15)	0.0005 (13)
C14A	0.027 (2)	0.0244 (17)	0.0190 (13)	−0.0080 (17)	−0.0078 (14)	−0.0034 (12)
C15A	0.021 (2)	0.0234 (19)	0.0170 (10)	−0.0065 (17)	−0.0064 (12)	0.0023 (11)
C16A	0.0184 (18)	0.0204 (17)	0.0182 (8)	−0.0083 (12)	−0.0070 (8)	0.0032 (8)
C17A	0.022 (3)	0.0234 (12)	0.0160 (13)	−0.0124 (9)	−0.0065 (14)	0.0055 (9)
C18A	0.0244 (17)	0.0201 (16)	0.0158 (15)	−0.0125 (12)	−0.0067 (14)	0.0065 (11)
C19A	0.022 (2)	0.021 (2)	0.0129 (16)	−0.0111 (16)	−0.0076 (14)	0.0072 (13)
C20A	0.0297 (9)	0.022 (2)	0.0161 (16)	−0.013 (2)	−0.0089 (13)	0.0067 (12)
C21A	0.0444 (16)	0.020 (2)	0.024 (3)	−0.0171 (19)	−0.0162 (17)	0.0077 (14)
C22A	0.048 (2)	0.0257 (15)	0.027 (4)	−0.0204 (12)	−0.016 (3)	0.0101 (18)
C1A	0.037 (3)	0.021 (2)	0.037 (3)	−0.013 (2)	−0.013 (3)	0.013 (2)
C2A	0.0298 (14)	0.0204 (12)	0.0289 (15)	−0.0121 (11)	−0.0105 (11)	0.0056 (10)
C3A	0.0252 (16)	0.0214 (12)	0.0246 (12)	−0.0127 (11)	−0.0097 (11)	0.0061 (9)
O1B	0.048 (2)	0.0304 (16)	0.0155 (17)	−0.0224 (11)	−0.009 (2)	0.0078 (12)
O2B	0.0529 (14)	0.028 (3)	0.0206 (16)	−0.025 (3)	−0.0189 (11)	0.0102 (17)
O3B	0.0395 (8)	0.0194 (18)	0.0198 (19)	−0.0156 (17)	−0.0147 (14)	0.0078 (11)
N1B	0.023 (2)	0.0167 (14)	0.0157 (8)	−0.0111 (9)	−0.0070 (10)	0.0060 (8)
C4B	0.024 (3)	0.022 (3)	0.025 (3)	−0.009 (3)	−0.009 (3)	0.013 (2)
C5B	0.024 (4)	0.025 (4)	0.022 (4)	−0.007 (3)	−0.006 (3)	0.009 (3)
C6B	0.027 (4)	0.027 (4)	0.024 (4)	−0.011 (3)	−0.008 (3)	0.006 (3)
C7B	0.031 (3)	0.032 (3)	0.021 (4)	−0.004 (3)	−0.007 (3)	0.003 (3)
C8B	0.032 (3)	0.023 (3)	0.018 (4)	−0.008 (3)	−0.013 (3)	0.007 (3)
C9B	0.0266 (15)	0.0196 (14)	0.0184 (14)	−0.0100 (8)	−0.0081 (9)	0.0097 (12)
C10B	0.024 (3)	0.019 (4)	0.021 (3)	−0.010 (3)	−0.004 (3)	0.008 (3)
C11B	0.020 (2)	0.0187 (11)	0.0175 (8)	−0.0079 (9)	−0.0071 (10)	0.0022 (7)
C12B	0.021 (4)	0.026 (3)	0.017 (2)	−0.011 (3)	−0.012 (3)	0.005 (2)
C13B	0.022 (4)	0.020 (3)	0.026 (3)	−0.010 (3)	−0.012 (3)	0.004 (3)
C14B	0.027 (2)	0.0244 (17)	0.0190 (13)	−0.0080 (17)	−0.0078 (14)	−0.0034 (12)
C15B	0.021 (2)	0.0234 (19)	0.0170 (10)	−0.0065 (17)	−0.0064 (12)	0.0023 (11)
C16B	0.0184 (18)	0.0204 (17)	0.0182 (8)	−0.0083 (12)	−0.0070 (8)	0.0032 (8)
C17B	0.022 (3)	0.0234 (12)	0.0160 (13)	−0.0124 (9)	−0.0065 (14)	0.0055 (9)
C18B	0.0244 (17)	0.0201 (16)	0.0158 (15)	−0.0125 (12)	−0.0067 (14)	0.0065 (11)
C19B	0.022 (4)	0.015 (3)	0.022 (4)	−0.013 (3)	−0.005 (3)	−0.001 (3)
C20B	0.0297 (9)	0.022 (2)	0.0161 (16)	−0.013 (2)	−0.0089 (13)	0.0067 (12)
C21B	0.0444 (16)	0.020 (2)	0.024 (3)	−0.0171 (19)	−0.0162 (17)	0.0077 (14)
C22B	0.048 (2)	0.0257 (15)	0.027 (4)	−0.0204 (12)	−0.016 (3)	0.0101 (18)
C1B	0.033 (7)	0.029 (6)	0.032 (6)	−0.017 (5)	−0.013 (5)	0.007 (4)
C2B	0.038 (3)	0.022 (3)	0.028 (3)	−0.014 (2)	−0.016 (3)	0.007 (2)
C3B	0.025 (3)	0.020 (2)	0.022 (2)	−0.009 (2)	−0.012 (2)	0.0062 (18)
O1C	0.038 (3)	0.0224 (18)	0.0150 (12)	−0.013 (2)	−0.0083 (17)	0.0018 (10)
O2C	0.048 (4)	0.0197 (14)	0.0204 (15)	−0.008 (2)	−0.016 (2)	0.0058 (11)
O3C	0.039 (3)	0.0185 (7)	0.0222 (7)	−0.0148 (11)	−0.0138 (10)	0.0073 (5)
N1C	0.0239 (15)	0.0174 (11)	0.0151 (11)	−0.0088 (13)	−0.0087 (9)	0.0036 (8)
C4C	0.0215 (15)	0.0227 (12)	0.0188 (11)	−0.0113 (12)	−0.0085 (11)	0.0018 (9)
C5C	0.0237 (16)	0.0287 (13)	0.0283 (19)	−0.0054 (13)	−0.0063 (15)	0.0009 (12)
C6C	0.0247 (13)	0.036 (2)	0.030 (2)	−0.0113 (13)	−0.0001 (13)	−0.0015 (15)
C7C	0.0299 (17)	0.037 (2)	0.0250 (16)	−0.0168 (14)	−0.0016 (12)	0.0018 (12)
C8C	0.0245 (17)	0.0307 (16)	0.0231 (13)	−0.0152 (13)	−0.0065 (14)	0.0015 (11)
C9C	0.0257 (11)	0.0223 (10)	0.0165 (11)	−0.0139 (9)	−0.0065 (7)	0.0013 (8)
C10C	0.0269 (14)	0.0201 (14)	0.0140 (15)	−0.0119 (11)	−0.0082 (11)	0.0044 (10)
C11C	0.0202 (10)	0.0200 (9)	0.0144 (15)	−0.0096 (10)	−0.0056 (16)	0.0064 (8)
C12C	0.0234 (18)	0.0193 (12)	0.0181 (14)	−0.0097 (11)	−0.0080 (10)	0.0053 (10)
C13C	0.0300 (15)	0.0204 (12)	0.018 (2)	−0.0108 (11)	−0.0080 (17)	0.0080 (14)
C14C	0.030 (2)	0.0248 (17)	0.0142 (17)	−0.0115 (15)	−0.0067 (16)	0.0070 (13)
C15C	0.026 (2)	0.0226 (15)	0.0139 (17)	−0.0097 (14)	−0.0057 (15)	0.0044 (12)
C16C	0.0205 (11)	0.0206 (8)	0.0163 (15)	−0.0085 (8)	−0.007 (2)	0.0051 (9)
C17C	0.022 (3)	0.0207 (9)	0.0177 (10)	−0.0090 (11)	−0.0066 (13)	0.0029 (8)
C18C	0.0252 (19)	0.0187 (9)	0.0182 (8)	−0.0086 (8)	−0.0078 (9)	0.0036 (6)
C19C	0.023 (2)	0.0175 (13)	0.0179 (8)	−0.0062 (17)	−0.0080 (8)	0.0049 (10)
C20C	0.031 (2)	0.0193 (9)	0.0165 (9)	−0.0090 (7)	−0.0088 (8)	0.0028 (8)
C21C	0.045 (2)	0.0177 (8)	0.0244 (18)	−0.0157 (12)	−0.0160 (11)	0.0077 (10)
C22C	0.0468 (18)	0.0246 (14)	0.032 (3)	−0.0181 (13)	−0.020 (2)	0.0125 (17)
C1C	0.046 (3)	0.0238 (16)	0.0266 (17)	−0.0193 (19)	−0.0115 (18)	0.0035 (12)
C2C	0.0332 (13)	0.0207 (13)	0.0248 (12)	−0.0150 (11)	−0.0092 (10)	0.0062 (10)
C3C	0.0262 (13)	0.0170 (10)	0.0206 (11)	−0.0074 (9)	−0.0089 (9)	0.0047 (8)
O1D	0.027 (8)	0.022 (6)	0.021 (5)	−0.008 (6)	−0.008 (5)	0.001 (4)
O2D	0.031 (8)	0.025 (6)	0.025 (5)	−0.012 (6)	−0.010 (5)	0.007 (4)
O3D	0.039 (3)	0.0185 (7)	0.0222 (7)	−0.0148 (11)	−0.0138 (10)	0.0073 (5)
N1D	0.0239 (15)	0.0174 (11)	0.0151 (11)	−0.0088 (13)	−0.0087 (9)	0.0036 (8)
C4D	0.023 (4)	0.023 (3)	0.022 (3)	−0.015 (3)	−0.011 (3)	−0.002 (3)
C5D	0.029 (4)	0.030 (3)	0.023 (4)	−0.013 (4)	−0.003 (4)	0.003 (3)
C6D	0.030 (4)	0.029 (4)	0.025 (5)	−0.014 (3)	−0.003 (3)	0.006 (4)
C7D	0.026 (4)	0.032 (4)	0.027 (4)	−0.017 (3)	0.001 (4)	0.006 (4)
C8D	0.029 (4)	0.025 (4)	0.020 (4)	−0.020 (3)	−0.004 (4)	0.007 (3)
C9D	0.0257 (11)	0.0223 (10)	0.0165 (11)	−0.0139 (9)	−0.0065 (7)	0.0013 (8)
C10D	0.028 (4)	0.022 (4)	0.016 (4)	−0.016 (3)	−0.007 (3)	0.004 (3)
C11D	0.0202 (10)	0.0200 (9)	0.0144 (15)	−0.0096 (10)	−0.0056 (16)	0.0064 (8)
C12D	0.023 (4)	0.023 (3)	0.016 (3)	−0.009 (3)	−0.007 (3)	0.008 (3)
C13D	0.028 (4)	0.018 (3)	0.018 (4)	−0.013 (3)	−0.008 (4)	−0.001 (3)
C14D	0.031 (4)	0.021 (4)	0.016 (4)	−0.007 (3)	−0.003 (4)	0.005 (4)
C15D	0.025 (4)	0.025 (4)	0.016 (4)	−0.013 (3)	−0.005 (4)	−0.003 (3)
C16D	0.0205 (11)	0.0206 (8)	0.0163 (15)	−0.0085 (8)	−0.007 (2)	0.0051 (9)
C17D	0.022 (3)	0.0207 (9)	0.0177 (10)	−0.0090 (11)	−0.0066 (13)	0.0029 (8)
C18D	0.0252 (19)	0.0187 (9)	0.0182 (8)	−0.0086 (8)	−0.0078 (9)	0.0036 (6)
C19D	0.023 (2)	0.0175 (13)	0.0179 (8)	−0.0062 (17)	−0.0080 (8)	0.0049 (10)
C20D	0.031 (2)	0.0193 (9)	0.0165 (9)	−0.0090 (7)	−0.0088 (8)	0.0028 (8)
C21D	0.045 (2)	0.0177 (8)	0.0244 (18)	−0.0157 (12)	−0.0160 (11)	0.0077 (10)
C22D	0.043 (4)	0.019 (3)	0.025 (4)	−0.022 (3)	−0.018 (3)	0.005 (3)
C1D	0.039 (9)	0.027 (6)	0.033 (6)	−0.015 (6)	−0.011 (6)	0.005 (5)
C2D	0.034 (4)	0.020 (4)	0.028 (4)	−0.014 (3)	−0.008 (3)	0.005 (3)
C3D	0.027 (3)	0.022 (3)	0.021 (3)	−0.013 (3)	−0.009 (3)	0.004 (2)
C1E	0.038 (5)	0.086 (7)	0.106 (7)	−0.006 (5)	−0.003 (5)	0.024 (6)
C2E	0.063 (4)	0.071 (4)	0.097 (4)	−0.026 (3)	−0.004 (4)	0.013 (4)
C3E	0.057 (4)	0.080 (3)	0.091 (4)	−0.035 (3)	−0.034 (3)	0.013 (3)
C4E	0.060 (3)	0.082 (3)	0.102 (4)	−0.031 (3)	−0.033 (4)	0.013 (4)
C5E	0.067 (4)	0.083 (4)	0.116 (4)	−0.022 (3)	−0.029 (4)	0.012 (4)
C6E	0.078 (5)	0.091 (4)	0.124 (5)	−0.030 (4)	−0.041 (4)	0.012 (4)
C7E	0.120 (8)	0.150 (8)	0.132 (6)	−0.011 (7)	−0.022 (7)	0.009 (7)
C1F	0.062 (3)	0.059 (3)	0.102 (4)	0.001 (2)	−0.008 (3)	0.014 (3)
C2F	0.067 (3)	0.088 (3)	0.108 (3)	−0.032 (2)	−0.037 (2)	0.014 (3)
C3F	0.065 (3)	0.083 (3)	0.090 (3)	−0.024 (2)	−0.026 (3)	0.015 (2)
C4F	0.057 (2)	0.083 (2)	0.081 (3)	−0.0269 (19)	−0.049 (2)	0.005 (2)
C5F	0.072 (3)	0.097 (3)	0.122 (4)	−0.028 (2)	−0.048 (3)	0.023 (3)
C6F	0.065 (3)	0.104 (3)	0.110 (4)	−0.008 (3)	−0.060 (2)	0.012 (3)
C7F	0.067 (3)	0.122 (5)	0.110 (4)	−0.020 (3)	−0.031 (3)	−0.013 (3)

Geometric parameters (Å, º)

O1A—C17A	1.238 (6)	C11C—C12C	1.427 (4)
O2A—C20A	1.217 (6)	C12C—C13C	1.391 (4)
O3A—C20A	1.338 (5)	C12C—C3C	1.537 (4)
O3A—C21A	1.458 (6)	C13C—C14C	1.386 (4)
N1A—C19A	1.340 (6)	C13C—H13C	0.9500
N1A—C11A	1.402 (5)	C14C—C15C	1.372 (4)
N1A—C10A	1.486 (5)	C14C—H14C	0.9500
C4A—C9A	1.394 (6)	C15C—C16C	1.403 (4)
C4A—C5A	1.401 (5)	C15C—H15C	0.9500
C4A—C3A	1.517 (5)	C16C—C17C	1.482 (4)
C5A—C6A	1.387 (5)	C17C—C18C	1.446 (5)
C5A—H5A	0.9500	C18C—C19C	1.371 (5)
C6A—C7A	1.384 (6)	C18C—C20C	1.482 (4)
C6A—H6A	0.9500	C19C—H19C	0.9500
C7A—C8A	1.392 (6)	C21C—C22C	1.503 (5)
C7A—H7A	0.9500	C21C—H21E	0.9900
C8A—C9A	1.393 (6)	C21C—H21F	0.9900
C8A—H8A	0.9500	C22C—H22G	0.9800
C9A—C10A	1.499 (6)	C22C—H22H	0.9800
C10A—H10A	0.9900	C22C—H22I	0.9800
C10A—H10B	0.9900	C1C—C2C	1.528 (5)
C11A—C16A	1.413 (5)	C1C—H1G	0.9800
C11A—C12A	1.429 (5)	C1C—H1H	0.9800
C12A—C13A	1.390 (6)	C1C—H1I	0.9800
C12A—C3A	1.539 (5)	C2C—C3C	1.548 (3)
C13A—C14A	1.396 (7)	C2C—H2E	0.9900
C13A—H13A	0.9500	C2C—H2F	0.9900
C14A—C15A	1.372 (6)	C3C—H3C	1.0000
C14A—H14A	0.9500	O1D—C17D	1.237 (14)
C15A—C16A	1.401 (6)	O2D—C20D	1.220 (15)
C15A—H15A	0.9500	O3D—C20D	1.326 (14)
C16A—C17A	1.490 (5)	O3D—C21D	1.460 (15)
C17A—C18A	1.443 (5)	N1D—C19D	1.342 (14)
C18A—C19A	1.379 (5)	N1D—C11D	1.397 (13)
C18A—C20A	1.486 (5)	N1D—C10D	1.487 (13)
C19A—H19A	0.9500	C4D—C5D	1.377 (12)
C21A—C22A	1.511 (6)	C4D—C9D	1.404 (14)
C21A—H21A	0.9900	C4D—C3D	1.530 (11)
C21A—H21B	0.9900	C5D—C6D	1.381 (12)
C22A—H22A	0.9800	C5D—H5D	0.9500
C22A—H22B	0.9800	C6D—C7D	1.367 (12)
C22A—H22C	0.9800	C6D—H6D	0.9500
C1A—C2A	1.537 (7)	C7D—C8D	1.396 (13)
C1A—H1A	0.9800	C7D—H7D	0.9500
C1A—H1B	0.9800	C8D—C9D	1.400 (13)
C1A—H1C	0.9800	C8D—H8D	0.9500
C2A—C3A	1.545 (4)	C9D—C10D	1.501 (14)
C2A—H2A	0.9900	C10D—H10G	0.9900
C2A—H2B	0.9900	C10D—H10H	0.9900
C3A—H3A	1.0000	C11D—C16D	1.408 (13)
O1B—C17B	1.235 (13)	C11D—C12D	1.431 (13)
O2B—C20B	1.223 (13)	C12D—C13D	1.365 (13)
O3B—C20B	1.322 (13)	C12D—C3D	1.541 (12)
O3B—C21B	1.455 (14)	C13D—C14D	1.387 (14)
N1B—C19B	1.339 (12)	C13D—H13D	0.9500
N1B—C11B	1.406 (12)	C14D—C15D	1.373 (14)
N1B—C10B	1.477 (12)	C14D—H14D	0.9500
C4B—C5B	1.382 (10)	C15D—C16D	1.400 (14)
C4B—C9B	1.406 (12)	C15D—H15D	0.9500
C4B—C3B	1.522 (10)	C16D—C17D	1.488 (13)
C5B—C6B	1.371 (10)	C17D—C18D	1.444 (13)
C5B—H5B	0.9500	C18D—C19D	1.369 (14)
C6B—C7B	1.376 (12)	C18D—C20D	1.488 (13)
C6B—H6B	0.9500	C19D—H19D	0.9500
C7B—C8B	1.395 (13)	C21D—C22D	1.499 (15)
C7B—H7B	0.9500	C21D—H21G	0.9900
C8B—C9B	1.398 (12)	C21D—H21H	0.9900
C8B—H8B	0.9500	C22D—H22J	0.9800
C9B—C10B	1.494 (12)	C22D—H22K	0.9800
C10B—H10C	0.9900	C22D—H22L	0.9800
C10B—H10D	0.9900	C1D—C2D	1.542 (15)
C11B—C16B	1.413 (12)	C1D—H1J	0.9800
C11B—C12B	1.425 (12)	C1D—H1K	0.9800
C12B—C13B	1.382 (12)	C1D—H1L	0.9800
C12B—C3B	1.550 (10)	C2D—C3D	1.522 (10)
C13B—C14B	1.398 (13)	C2D—H2G	0.9900
C13B—H13B	0.9500	C2D—H2H	0.9900
C14B—C15B	1.371 (13)	C3D—H3D	1.0000
C14B—H14B	0.9500	C1E—C2E	1.559 (13)
C15B—C16B	1.401 (13)	C1E—H1EA	0.9800
C15B—H15B	0.9500	C1E—H1EB	0.9800
C16B—C17B	1.485 (12)	C1E—H1EC	0.9800
C17B—C18B	1.447 (12)	C2E—C3E	1.430 (15)
C18B—C19B	1.352 (12)	C2E—H2EA	0.9900
C18B—C20B	1.481 (12)	C2E—H2EB	0.9900
C19B—H19B	0.9500	C3E—C4E	1.392 (13)
C21B—C22B	1.484 (14)	C3E—H3EA	0.9900
C21B—H21C	0.9900	C3E—H3EB	0.9900
C21B—H21D	0.9900	C4E—C5E	1.349 (12)
C22B—H22D	0.9800	C4E—H4EA	0.9900
C22B—H22E	0.9800	C4E—H4EB	0.9900
C22B—H22F	0.9800	C5E—C6E	1.488 (14)
C1B—C2B	1.535 (13)	C5E—H5EA	0.9900
C1B—H1D	0.9800	C5E—H5EB	0.9900
C1B—H1E	0.9800	C6E—C7E	1.451 (15)
C1B—H1F	0.9800	C6E—H6EA	0.9900
C2B—C3B	1.533 (8)	C6E—H6EB	0.9900
C2B—H2C	0.9900	C7E—H7EA	0.9800
C2B—H2D	0.9900	C7E—H7EB	0.9800
C3B—H3B	1.0000	C7E—H7EC	0.9800
O1C—C17C	1.240 (4)	C1F—C2F	1.475 (7)
O2C—C20C	1.219 (5)	C1F—H1FA	0.9800
O3C—C20C	1.335 (4)	C1F—H1FB	0.9800
O3C—C21C	1.460 (4)	C1F—H1FC	0.9800
N1C—C19C	1.340 (4)	C2F—C3F	1.418 (10)
N1C—C11C	1.411 (3)	C2F—H2FA	0.9900
N1C—C10C	1.483 (4)	C2F—H2FB	0.9900
C4C—C5C	1.395 (4)	C3F—C4F	1.392 (8)
C4C—C9C	1.400 (6)	C3F—H3FA	0.9900
C4C—C3C	1.513 (4)	C3F—H3FB	0.9900
C5C—C6C	1.395 (4)	C4F—C5F	1.312 (7)
C5C—H5C	0.9500	C4F—H4FA	0.9900
C6C—C7C	1.386 (5)	C4F—H4FB	0.9900
C6C—H6C	0.9500	C5F—C6F	1.443 (8)
C7C—C8C	1.397 (4)	C5F—H5FA	0.9900
C7C—H7C	0.9500	C5F—H5FB	0.9900
C8C—C9C	1.393 (5)	C6F—C7F	1.380 (9)
C8C—H8C	0.9500	C6F—H6FA	0.9900
C9C—C10C	1.499 (4)	C6F—H6FB	0.9900
C10C—H10E	0.9900	C7F—H7FA	0.9800
C10C—H10F	0.9900	C7F—H7FB	0.9800
C11C—C16C	1.410 (4)	C7F—H7FC	0.9800
C20A—O3A—C21A	114.7 (7)	C16C—C15C—H15C	119.9
C19A—N1A—C11A	120.8 (5)	C15C—C16C—C11C	120.0 (4)
C19A—N1A—C10A	116.9 (5)	C15C—C16C—C17C	117.0 (4)
C11A—N1A—C10A	122.2 (5)	C11C—C16C—C17C	122.9 (4)
C9A—C4A—C5A	118.2 (4)	O1C—C17C—C18C	125.0 (5)
C9A—C4A—C3A	121.1 (4)	O1C—C17C—C16C	120.3 (5)
C5A—C4A—C3A	120.6 (4)	C18C—C17C—C16C	114.8 (4)
C6A—C5A—C4A	120.4 (4)	C19C—C18C—C17C	118.9 (4)
C6A—C5A—H5A	119.8	C19C—C18C—C20C	115.4 (4)
C4A—C5A—H5A	119.8	C17C—C18C—C20C	125.7 (5)
C7A—C6A—C5A	120.8 (4)	N1C—C19C—C18C	125.4 (5)
C7A—C6A—H6A	119.6	N1C—C19C—H19C	117.3
C5A—C6A—H6A	119.6	C18C—C19C—H19C	117.3
C6A—C7A—C8A	119.7 (5)	O2C—C20C—O3C	121.9 (5)
C6A—C7A—H7A	120.2	O2C—C20C—C18C	124.0 (6)
C8A—C7A—H7A	120.2	O3C—C20C—C18C	114.1 (5)
C7A—C8A—C9A	119.5 (6)	O3C—C21C—C22C	107.4 (4)
C7A—C8A—H8A	120.3	O3C—C21C—H21E	110.2
C9A—C8A—H8A	120.3	C22C—C21C—H21E	110.2
C8A—C9A—C4A	121.4 (5)	O3C—C21C—H21F	110.2
C8A—C9A—C10A	119.0 (5)	C22C—C21C—H21F	110.2
C4A—C9A—C10A	119.6 (5)	H21E—C21C—H21F	108.5
N1A—C10A—C9A	110.6 (6)	C21C—C22C—H22G	109.5
N1A—C10A—H10A	109.5	C21C—C22C—H22H	109.5
C9A—C10A—H10A	109.5	H22G—C22C—H22H	109.5
N1A—C10A—H10B	109.5	C21C—C22C—H22I	109.5
C9A—C10A—H10B	109.5	H22G—C22C—H22I	109.5
H10A—C10A—H10B	108.1	H22H—C22C—H22I	109.5
N1A—C11A—C16A	117.1 (4)	C2C—C1C—H1G	109.5
N1A—C11A—C12A	123.3 (5)	C2C—C1C—H1H	109.5
C16A—C11A—C12A	119.6 (5)	H1G—C1C—H1H	109.5
C13A—C12A—C11A	116.7 (5)	C2C—C1C—H1I	109.5
C13A—C12A—C3A	114.9 (5)	H1G—C1C—H1I	109.5
C11A—C12A—C3A	128.4 (4)	H1H—C1C—H1I	109.5
C12A—C13A—C14A	123.4 (6)	C1C—C2C—C3C	112.8 (3)
C12A—C13A—H13A	118.3	C1C—C2C—H2E	109.0
C14A—C13A—H13A	118.3	C3C—C2C—H2E	109.0
C15A—C14A—C13A	119.3 (7)	C1C—C2C—H2F	109.0
C15A—C14A—H14A	120.3	C3C—C2C—H2F	109.0
C13A—C14A—H14A	120.3	H2E—C2C—H2F	107.8
C14A—C15A—C16A	119.9 (6)	C4C—C3C—C12C	115.3 (3)
C14A—C15A—H15A	120.1	C4C—C3C—C2C	113.5 (2)
C16A—C15A—H15A	120.1	C12C—C3C—C2C	113.1 (3)
C15A—C16A—C11A	120.4 (5)	C4C—C3C—H3C	104.5
C15A—C16A—C17A	116.9 (6)	C12C—C3C—H3C	104.5
C11A—C16A—C17A	122.6 (5)	C2C—C3C—H3C	104.5
O1A—C17A—C18A	125.3 (8)	C20D—O3D—C21D	117 (2)
O1A—C17A—C16A	120.2 (8)	C19D—N1D—C11D	119.7 (15)
C18A—C17A—C16A	114.4 (5)	C19D—N1D—C10D	115.8 (15)
C19A—C18A—C17A	119.2 (5)	C11D—N1D—C10D	124.0 (14)
C19A—C18A—C20A	115.1 (5)	C5D—C4D—C9D	117.2 (12)
C17A—C18A—C20A	125.6 (5)	C5D—C4D—C3D	123.1 (11)
N1A—C19A—C18A	125.1 (6)	C9D—C4D—C3D	119.0 (10)
N1A—C19A—H19A	117.4	C4D—C5D—C6D	121.7 (12)
C18A—C19A—H19A	117.4	C4D—C5D—H5D	119.1
O2A—C20A—O3A	122.4 (6)	C6D—C5D—H5D	119.1
O2A—C20A—C18A	123.0 (6)	C7D—C6D—C5D	121.1 (13)
O3A—C20A—C18A	114.6 (6)	C7D—C6D—H6D	119.5
O3A—C21A—C22A	107.5 (7)	C5D—C6D—H6D	119.5
O3A—C21A—H21A	110.2	C6D—C7D—C8D	118.8 (12)
C22A—C21A—H21A	110.2	C6D—C7D—H7D	120.6
O3A—C21A—H21B	110.2	C8D—C7D—H7D	120.6
C22A—C21A—H21B	110.2	C7D—C8D—C9D	119.9 (13)
H21A—C21A—H21B	108.5	C7D—C8D—H8D	120.1
C21A—C22A—H22A	109.5	C9D—C8D—H8D	120.1
C21A—C22A—H22B	109.5	C8D—C9D—C4D	120.5 (13)
H22A—C22A—H22B	109.5	C8D—C9D—C10D	123.7 (13)
C21A—C22A—H22C	109.5	C4D—C9D—C10D	115.5 (13)
H22A—C22A—H22C	109.5	N1D—C10D—C9D	111 (2)
H22B—C22A—H22C	109.5	N1D—C10D—H10G	109.4
C2A—C1A—H1A	109.5	C9D—C10D—H10G	109.4
C2A—C1A—H1B	109.5	N1D—C10D—H10H	109.4
H1A—C1A—H1B	109.5	C9D—C10D—H10H	109.4
C2A—C1A—H1C	109.5	H10G—C10D—H10H	108.0
H1A—C1A—H1C	109.5	N1D—C11D—C16D	118.0 (13)
H1B—C1A—H1C	109.5	N1D—C11D—C12D	123.2 (13)
C1A—C2A—C3A	113.2 (4)	C16D—C11D—C12D	118.5 (12)
C1A—C2A—H2A	108.9	C13D—C12D—C11D	117.8 (12)
C3A—C2A—H2A	108.9	C13D—C12D—C3D	118.2 (12)
C1A—C2A—H2B	108.9	C11D—C12D—C3D	124.0 (11)
C3A—C2A—H2B	108.9	C12D—C13D—C14D	124.2 (15)
H2A—C2A—H2B	107.8	C12D—C13D—H13D	117.9
C4A—C3A—C12A	116.3 (3)	C14D—C13D—H13D	117.9
C4A—C3A—C2A	113.6 (3)	C15D—C14D—C13D	118.2 (15)
C12A—C3A—C2A	112.3 (3)	C15D—C14D—H14D	120.9
C4A—C3A—H3A	104.3	C13D—C14D—H14D	120.9
C12A—C3A—H3A	104.3	C14D—C15D—C16D	120.6 (15)
C2A—C3A—H3A	104.3	C14D—C15D—H15D	119.7
C20B—O3B—C21B	114.8 (17)	C16D—C15D—H15D	119.7
C19B—N1B—C11B	119.7 (13)	C15D—C16D—C11D	120.3 (14)
C19B—N1B—C10B	118.0 (12)	C15D—C16D—C17D	116.3 (15)
C11B—N1B—C10B	122.1 (12)	C11D—C16D—C17D	122.6 (14)
C5B—C4B—C9B	118.3 (9)	O1D—C17D—C18D	125.0 (18)
C5B—C4B—C3B	124.8 (9)	O1D—C17D—C16D	121.2 (18)
C9B—C4B—C3B	116.9 (9)	C18D—C17D—C16D	113.8 (14)
C6B—C5B—C4B	121.5 (10)	C19D—C18D—C17D	119.6 (15)
C6B—C5B—H5B	119.3	C19D—C18D—C20D	114.3 (15)
C4B—C5B—H5B	119.3	C17D—C18D—C20D	126.0 (15)
C5B—C6B—C7B	121.1 (10)	N1D—C19D—C18D	125.6 (18)
C5B—C6B—H6B	119.4	N1D—C19D—H19D	117.2
C7B—C6B—H6B	119.4	C18D—C19D—H19D	117.2
C6B—C7B—C8B	118.8 (11)	O2D—C20D—O3D	125 (2)
C6B—C7B—H7B	120.6	O2D—C20D—C18D	120 (2)
C8B—C7B—H7B	120.6	O3D—C20D—C18D	114.1 (18)
C7B—C8B—C9B	120.4 (13)	O3D—C21D—C22D	107.3 (17)
C7B—C8B—H8B	119.8	O3D—C21D—H21G	110.3
C9B—C8B—H8B	119.8	C22D—C21D—H21G	110.3
C8B—C9B—C4B	119.8 (12)	O3D—C21D—H21H	110.3
C8B—C9B—C10B	122.9 (12)	C22D—C21D—H21H	110.3
C4B—C9B—C10B	117.3 (11)	H21G—C21D—H21H	108.5
N1B—C10B—C9B	113.2 (15)	C21D—C22D—H22J	109.5
N1B—C10B—H10C	108.9	C21D—C22D—H22K	109.5
C9B—C10B—H10C	108.9	H22J—C22D—H22K	109.5
N1B—C10B—H10D	108.9	C21D—C22D—H22L	109.5
C9B—C10B—H10D	108.9	H22J—C22D—H22L	109.5
H10C—C10B—H10D	107.8	H22K—C22D—H22L	109.5
N1B—C11B—C16B	116.3 (11)	C2D—C1D—H1J	109.5
N1B—C11B—C12B	123.4 (12)	C2D—C1D—H1K	109.5
C16B—C11B—C12B	120.2 (11)	H1J—C1D—H1K	109.5
C13B—C12B—C11B	117.2 (11)	C2D—C1D—H1L	109.5
C13B—C12B—C3B	117.6 (11)	H1J—C1D—H1L	109.5
C11B—C12B—C3B	125.2 (10)	H1K—C1D—H1L	109.5
C12B—C13B—C14B	123.0 (15)	C3D—C2D—C1D	109.3 (13)
C12B—C13B—H13B	118.5	C3D—C2D—H2G	109.8
C14B—C13B—H13B	118.5	C1D—C2D—H2G	109.8
C15B—C14B—C13B	119.3 (16)	C3D—C2D—H2H	109.8
C15B—C14B—H14B	120.4	C1D—C2D—H2H	109.8
C13B—C14B—H14B	120.4	H2G—C2D—H2H	108.3
C14B—C15B—C16B	120.6 (15)	C2D—C3D—C4D	115.2 (8)
C14B—C15B—H15B	119.7	C2D—C3D—C12D	116.5 (9)
C16B—C15B—H15B	119.7	C4D—C3D—C12D	107.3 (10)
C15B—C16B—C11B	119.5 (13)	C2D—C3D—H3D	105.6
C15B—C16B—C17B	116.9 (13)	C4D—C3D—H3D	105.6
C11B—C16B—C17B	123.6 (13)	C12D—C3D—H3D	105.6
O1B—C17B—C18B	125.1 (19)	C2E—C1E—H1EA	109.5
O1B—C17B—C16B	120.7 (19)	C2E—C1E—H1EB	109.5
C18B—C17B—C16B	114.0 (12)	H1EA—C1E—H1EB	109.5
C19B—C18B—C17B	118.1 (12)	C2E—C1E—H1EC	109.5
C19B—C18B—C20B	114.4 (13)	H1EA—C1E—H1EC	109.5
C17B—C18B—C20B	127.5 (13)	H1EB—C1E—H1EC	109.5
N1B—C19B—C18B	127.5 (14)	C3E—C2E—C1E	140.5 (15)
N1B—C19B—H19B	116.2	C3E—C2E—H2EA	101.9
C18B—C19B—H19B	116.2	C1E—C2E—H2EA	101.9
O2B—C20B—O3B	123.3 (16)	C3E—C2E—H2EB	101.9
O2B—C20B—C18B	122.5 (16)	C1E—C2E—H2EB	101.9
O3B—C20B—C18B	114.2 (15)	H2EA—C2E—H2EB	104.7
O3B—C21B—C22B	108.3 (18)	C4E—C3E—C2E	129.6 (19)
O3B—C21B—H21C	110.0	C4E—C3E—H3EA	104.9
C22B—C21B—H21C	110.0	C2E—C3E—H3EA	104.9
O3B—C21B—H21D	110.0	C4E—C3E—H3EB	104.9
C22B—C21B—H21D	110.0	C2E—C3E—H3EB	104.9
H21C—C21B—H21D	108.4	H3EA—C3E—H3EB	105.8
C21B—C22B—H22D	109.5	C5E—C4E—C3E	145.8 (17)
C21B—C22B—H22E	109.5	C5E—C4E—H4EA	100.4
H22D—C22B—H22E	109.5	C3E—C4E—H4EA	100.4
C21B—C22B—H22F	109.5	C5E—C4E—H4EB	100.4
H22D—C22B—H22F	109.5	C3E—C4E—H4EB	100.4
H22E—C22B—H22F	109.5	H4EA—C4E—H4EB	104.3
C2B—C1B—H1D	109.5	C4E—C5E—C6E	127.7 (15)
C2B—C1B—H1E	109.5	C4E—C5E—H5EA	105.4
H1D—C1B—H1E	109.5	C6E—C5E—H5EA	105.4
C2B—C1B—H1F	109.5	C4E—C5E—H5EB	105.4
H1D—C1B—H1F	109.5	C6E—C5E—H5EB	105.4
H1E—C1B—H1F	109.5	H5EA—C5E—H5EB	106.0
C3B—C2B—C1B	110.1 (10)	C7E—C6E—C5E	115.1 (15)
C3B—C2B—H2C	109.6	C7E—C6E—H6EA	108.5
C1B—C2B—H2C	109.6	C5E—C6E—H6EA	108.5
C3B—C2B—H2D	109.6	C7E—C6E—H6EB	108.5
C1B—C2B—H2D	109.6	C5E—C6E—H6EB	108.5
H2C—C2B—H2D	108.2	H6EA—C6E—H6EB	107.5
C4B—C3B—C2B	114.6 (7)	C6E—C7E—H7EA	109.5
C4B—C3B—C12B	108.8 (8)	C6E—C7E—H7EB	109.5
C2B—C3B—C12B	115.8 (7)	H7EA—C7E—H7EB	109.5
C4B—C3B—H3B	105.5	C6E—C7E—H7EC	109.5
C2B—C3B—H3B	105.5	H7EA—C7E—H7EC	109.5
C12B—C3B—H3B	105.5	H7EB—C7E—H7EC	109.5
C20C—O3C—C21C	114.3 (5)	C2F—C1F—H1FA	109.5
C19C—N1C—C11C	120.7 (4)	C2F—C1F—H1FB	109.5
C19C—N1C—C10C	117.6 (4)	H1FA—C1F—H1FB	109.5
C11C—N1C—C10C	121.7 (4)	C2F—C1F—H1FC	109.5
C5C—C4C—C9C	118.9 (3)	H1FA—C1F—H1FC	109.5
C5C—C4C—C3C	120.3 (3)	H1FB—C1F—H1FC	109.5
C9C—C4C—C3C	120.7 (3)	C3F—C2F—C1F	123.2 (7)
C4C—C5C—C6C	120.4 (3)	C3F—C2F—H2FA	106.5
C4C—C5C—H5C	119.8	C1F—C2F—H2FA	106.5
C6C—C5C—H5C	119.8	C3F—C2F—H2FB	106.5
C7C—C6C—C5C	120.3 (3)	C1F—C2F—H2FB	106.5
C7C—C6C—H6C	119.8	H2FA—C2F—H2FB	106.5
C5C—C6C—H6C	119.8	C4F—C3F—C2F	125.2 (11)
C6C—C7C—C8C	120.0 (3)	C4F—C3F—H3FA	106.0
C6C—C7C—H7C	120.0	C2F—C3F—H3FA	106.0
C8C—C7C—H7C	120.0	C4F—C3F—H3FB	106.0
C9C—C8C—C7C	119.6 (4)	C2F—C3F—H3FB	106.0
C9C—C8C—H8C	120.2	H3FA—C3F—H3FB	106.3
C7C—C8C—H8C	120.2	C5F—C4F—C3F	133.2 (7)
C8C—C9C—C4C	120.8 (4)	C5F—C4F—H4FA	103.9
C8C—C9C—C10C	119.5 (4)	C3F—C4F—H4FA	103.9
C4C—C9C—C10C	119.6 (4)	C5F—C4F—H4FB	103.9
N1C—C10C—C9C	110.5 (6)	C3F—C4F—H4FB	103.9
N1C—C10C—H10E	109.6	H4FA—C4F—H4FB	105.4
C9C—C10C—H10E	109.6	C4F—C5F—C6F	130.1 (6)
N1C—C10C—H10F	109.6	C4F—C5F—H5FA	104.7
C9C—C10C—H10F	109.6	C6F—C5F—H5FA	104.7
H10E—C10C—H10F	108.1	C4F—C5F—H5FB	104.7
C16C—C11C—N1C	116.7 (3)	C6F—C5F—H5FB	104.7
C16C—C11C—C12C	119.9 (3)	H5FA—C5F—H5FB	105.7
N1C—C11C—C12C	123.3 (3)	C7F—C6F—C5F	127.2 (6)
C13C—C12C—C11C	116.4 (3)	C7F—C6F—H6FA	105.5
C13C—C12C—C3C	115.0 (3)	C5F—C6F—H6FA	105.5
C11C—C12C—C3C	128.5 (3)	C7F—C6F—H6FB	105.5
C14C—C13C—C12C	123.8 (4)	C5F—C6F—H6FB	105.5
C14C—C13C—H13C	118.1	H6FA—C6F—H6FB	106.1
C12C—C13C—H13C	118.1	C6F—C7F—H7FA	109.5
C15C—C14C—C13C	119.2 (4)	C6F—C7F—H7FB	109.5
C15C—C14C—H14C	120.4	H7FA—C7F—H7FB	109.5
C13C—C14C—H14C	120.4	C6F—C7F—H7FC	109.5
C14C—C15C—C16C	120.2 (4)	H7FA—C7F—H7FC	109.5
C14C—C15C—H15C	119.9	H7FB—C7F—H7FC	109.5
C9A—C4A—C5A—C6A	1.2 (9)	C6C—C7C—C8C—C9C	0.7 (10)
C3A—C4A—C5A—C6A	178.2 (4)	C7C—C8C—C9C—C4C	−1.7 (16)
C4A—C5A—C6A—C7A	0.3 (7)	C7C—C8C—C9C—C10C	−177.8 (7)
C5A—C6A—C7A—C8A	−1.3 (8)	C5C—C4C—C9C—C8C	1.8 (15)
C6A—C7A—C8A—C9A	0.9 (10)	C3C—C4C—C9C—C8C	178.9 (8)
C7A—C8A—C9A—C4A	0.6 (15)	C5C—C4C—C9C—C10C	177.9 (7)
C7A—C8A—C9A—C10A	179.7 (8)	C3C—C4C—C9C—C10C	−5.1 (14)
C5A—C4A—C9A—C8A	−1.6 (14)	C19C—N1C—C10C—C9C	−111.4 (9)
C3A—C4A—C9A—C8A	−178.6 (8)	C11C—N1C—C10C—C9C	70.9 (10)
C5A—C4A—C9A—C10A	179.3 (7)	C8C—C9C—C10C—N1C	106.7 (12)
C3A—C4A—C9A—C10A	2.4 (13)	C4C—C9C—C10C—N1C	−69.4 (11)
C19A—N1A—C10A—C9A	112.8 (8)	C19C—N1C—C11C—C16C	−7.0 (17)
C11A—N1A—C10A—C9A	−71.3 (9)	C10C—N1C—C11C—C16C	170.5 (11)
C8A—C9A—C10A—N1A	−109.1 (10)	C19C—N1C—C11C—C12C	170.6 (10)
C4A—C9A—C10A—N1A	70.0 (11)	C10C—N1C—C11C—C12C	−11.8 (16)
C19A—N1A—C11A—C16A	7.7 (15)	C16C—C11C—C12C—C13C	−8.0 (15)
C10A—N1A—C11A—C16A	−168.0 (12)	N1C—C11C—C12C—C13C	174.5 (9)
C19A—N1A—C11A—C12A	−170.8 (9)	C16C—C11C—C12C—C3C	167.3 (10)
C10A—N1A—C11A—C12A	13.5 (13)	N1C—C11C—C12C—C3C	−10.3 (15)
N1A—C11A—C12A—C13A	−174.4 (8)	C11C—C12C—C13C—C14C	3.3 (10)
C16A—C11A—C12A—C13A	7.2 (14)	C3C—C12C—C13C—C14C	−172.6 (6)
N1A—C11A—C12A—C3A	8.3 (12)	C12C—C13C—C14C—C15C	2.4 (10)
C16A—C11A—C12A—C3A	−170.1 (11)	C13C—C14C—C15C—C16C	−3.4 (11)
C11A—C12A—C13A—C14A	−0.3 (14)	C14C—C15C—C16C—C11C	−1.4 (18)
C3A—C12A—C13A—C14A	177.4 (11)	C14C—C15C—C16C—C17C	179.2 (9)
C12A—C13A—C14A—C15A	−5.1 (19)	N1C—C11C—C16C—C15C	−175.1 (12)
C13A—C14A—C15A—C16A	4 (2)	C12C—C11C—C16C—C15C	7 (2)
C14A—C15A—C16A—C11A	3 (2)	N1C—C11C—C16C—C17C	4 (2)
C14A—C15A—C16A—C17A	−175.7 (13)	C12C—C11C—C16C—C17C	−173.4 (12)
N1A—C11A—C16A—C15A	172.7 (14)	C15C—C16C—C17C—O1C	2.7 (18)
C12A—C11A—C16A—C15A	−9 (2)	C11C—C16C—C17C—O1C	−176.7 (13)
N1A—C11A—C16A—C17A	−8 (2)	C15C—C16C—C17C—C18C	−178.4 (16)
C12A—C11A—C16A—C17A	170.1 (14)	C11C—C16C—C17C—C18C	2 (2)
C15A—C16A—C17A—O1A	−2 (3)	O1C—C17C—C18C—C19C	172.5 (17)
C11A—C16A—C17A—O1A	179 (2)	C16C—C17C—C18C—C19C	−6 (3)
C15A—C16A—C17A—C18A	−178.9 (15)	O1C—C17C—C18C—C20C	−5 (3)
C11A—C16A—C17A—C18A	2 (2)	C16C—C17C—C18C—C20C	176 (2)
O1A—C17A—C18A—C19A	−172 (2)	C11C—N1C—C19C—C18C	3 (2)
C16A—C17A—C18A—C19A	4.9 (19)	C10C—N1C—C19C—C18C	−174.6 (18)
O1A—C17A—C18A—C20A	4 (3)	C17C—C18C—C19C—N1C	4 (3)
C16A—C17A—C18A—C20A	−178.6 (15)	C20C—C18C—C19C—N1C	−178.3 (15)
C11A—N1A—C19A—C18A	−0.6 (16)	C21C—O3C—C20C—O2C	1 (2)
C10A—N1A—C19A—C18A	175.4 (10)	C21C—O3C—C20C—C18C	179.2 (16)
C17A—C18A—C19A—N1A	−6.1 (18)	C19C—C18C—C20C—O2C	−16 (3)
C20A—C18A—C19A—N1A	177.1 (12)	C17C—C18C—C20C—O2C	161 (2)
C21A—O3A—C20A—O2A	1 (2)	C19C—C18C—C20C—O3C	165 (2)
C21A—O3A—C20A—C18A	179.9 (13)	C17C—C18C—C20C—O3C	−17 (3)
C19A—C18A—C20A—O2A	13 (2)	C20C—O3C—C21C—C22C	171.0 (12)
C17A—C18A—C20A—O2A	−163.9 (17)	C5C—C4C—C3C—C12C	−124.4 (4)
C19A—C18A—C20A—O3A	−165.8 (13)	C9C—C4C—C3C—C12C	58.6 (8)
C17A—C18A—C20A—O3A	18 (2)	C5C—C4C—C3C—C2C	102.8 (4)
C20A—O3A—C21A—C22A	−176.3 (15)	C9C—C4C—C3C—C2C	−74.2 (8)
C9A—C4A—C3A—C12A	−55.9 (8)	C13C—C12C—C3C—C4C	142.7 (5)
C5A—C4A—C3A—C12A	127.2 (4)	C11C—C12C—C3C—C4C	−32.6 (8)
C9A—C4A—C3A—C2A	76.8 (8)	C13C—C12C—C3C—C2C	−84.3 (5)
C5A—C4A—C3A—C2A	−100.1 (4)	C11C—C12C—C3C—C2C	100.3 (7)
C13A—C12A—C3A—C4A	−144.9 (5)	C1C—C2C—C3C—C4C	−57.1 (4)
C11A—C12A—C3A—C4A	32.5 (7)	C1C—C2C—C3C—C12C	169.1 (4)
C13A—C12A—C3A—C2A	81.9 (5)	C9D—C4D—C5D—C6D	8 (4)
C11A—C12A—C3A—C2A	−100.7 (6)	C3D—C4D—C5D—C6D	179.2 (15)
C1A—C2A—C3A—C4A	56.6 (6)	C4D—C5D—C6D—C7D	−2 (3)
C1A—C2A—C3A—C12A	−168.8 (5)	C5D—C6D—C7D—C8D	−1 (3)
C9B—C4B—C5B—C6B	−3 (2)	C6D—C7D—C8D—C9D	−1 (4)
C3B—C4B—C5B—C6B	178.6 (11)	C7D—C8D—C9D—C4D	8 (6)
C4B—C5B—C6B—C7B	0.6 (17)	C7D—C8D—C9D—C10D	−180 (3)
C5B—C6B—C7B—C8B	0.9 (19)	C5D—C4D—C9D—C8D	−11 (6)
C6B—C7B—C8B—C9B	0 (3)	C3D—C4D—C9D—C8D	178 (3)
C7B—C8B—C9B—C4B	−2 (4)	C5D—C4D—C9D—C10D	176 (3)
C7B—C8B—C9B—C10B	178 (2)	C3D—C4D—C9D—C10D	5 (5)
C5B—C4B—C9B—C8B	3 (4)	C19D—N1D—C10D—C9D	−120 (4)
C3B—C4B—C9B—C8B	−178 (2)	C11D—N1D—C10D—C9D	53 (4)
C5B—C4B—C9B—C10B	−176.5 (17)	C8D—C9D—C10D—N1D	111 (5)
C3B—C4B—C9B—C10B	2 (3)	C4D—C9D—C10D—N1D	−76 (4)
C19B—N1B—C10B—C9B	116 (2)	C19D—N1D—C11D—C16D	−6 (7)
C11B—N1B—C10B—C9B	−60 (2)	C10D—N1D—C11D—C16D	−178 (5)
C8B—C9B—C10B—N1B	−106 (3)	C19D—N1D—C11D—C12D	−179 (4)
C4B—C9B—C10B—N1B	73 (3)	C10D—N1D—C11D—C12D	9 (7)
C19B—N1B—C11B—C16B	7 (4)	N1D—C11D—C12D—C13D	178 (4)
C10B—N1B—C11B—C16B	−178 (3)	C16D—C11D—C12D—C13D	5 (6)
C19B—N1B—C11B—C12B	−176 (2)	N1D—C11D—C12D—C3D	−3 (6)
C10B—N1B—C11B—C12B	0 (3)	C16D—C11D—C12D—C3D	−176 (4)
N1B—C11B—C12B—C13B	−179 (2)	C11D—C12D—C13D—C14D	0 (4)
C16B—C11B—C12B—C13B	−1 (4)	C3D—C12D—C13D—C14D	−180 (2)
N1B—C11B—C12B—C3B	0 (3)	C12D—C13D—C14D—C15D	−2 (4)
C16B—C11B—C12B—C3B	178 (3)	C13D—C14D—C15D—C16D	0 (5)
C11B—C12B—C13B—C14B	−2 (3)	C14D—C15D—C16D—C11D	5 (7)
C3B—C12B—C13B—C14B	179 (3)	C14D—C15D—C16D—C17D	175 (4)
C12B—C13B—C14B—C15B	2 (5)	N1D—C11D—C16D—C15D	179 (5)
C13B—C14B—C15B—C16B	0 (5)	C12D—C11D—C16D—C15D	−7 (8)
C14B—C15B—C16B—C11B	−3 (6)	N1D—C11D—C16D—C17D	9 (8)
C14B—C15B—C16B—C17B	179 (3)	C12D—C11D—C16D—C17D	−177 (5)
N1B—C11B—C16B—C15B	−179 (4)	C15D—C16D—C17D—O1D	6 (7)
C12B—C11B—C16B—C15B	4 (6)	C11D—C16D—C17D—O1D	176 (5)
N1B—C11B—C16B—C17B	−1 (5)	C15D—C16D—C17D—C18D	−175 (6)
C12B—C11B—C16B—C17B	−179 (3)	C11D—C16D—C17D—C18D	−4 (9)
C15B—C16B—C17B—O1B	−5 (7)	O1D—C17D—C18D—C19D	176 (7)
C11B—C16B—C17B—O1B	178 (6)	C16D—C17D—C18D—C19D	−4 (11)
C15B—C16B—C17B—C18B	171 (4)	O1D—C17D—C18D—C20D	−2 (12)
C11B—C16B—C17B—C18B	−6 (6)	C16D—C17D—C18D—C20D	179 (8)
O1B—C17B—C18B—C19B	−176 (6)	C11D—N1D—C19D—C18D	−3 (9)
C16B—C17B—C18B—C19B	9 (5)	C10D—N1D—C19D—C18D	170 (7)
O1B—C17B—C18B—C20B	2 (7)	C17D—C18D—C19D—N1D	7 (13)
C16B—C17B—C18B—C20B	−173 (4)	C20D—C18D—C19D—N1D	−175 (6)
C11B—N1B—C19B—C18B	−4 (4)	C21D—O3D—C20D—O2D	−15 (10)
C10B—N1B—C19B—C18B	−180 (3)	C21D—O3D—C20D—C18D	179 (6)
C17B—C18B—C19B—N1B	−4 (5)	C19D—C18D—C20D—O2D	2 (12)
C20B—C18B—C19B—N1B	177 (3)	C17D—C18D—C20D—O2D	180 (8)
C21B—O3B—C20B—O2B	3 (6)	C19D—C18D—C20D—O3D	169 (8)
C21B—O3B—C20B—C18B	−178 (3)	C17D—C18D—C20D—O3D	−13 (12)
C19B—C18B—C20B—O2B	14 (5)	C20D—O3D—C21D—C22D	−178 (5)
C17B—C18B—C20B—O2B	−164 (4)	C1D—C2D—C3D—C4D	62.5 (17)
C19B—C18B—C20B—O3B	−166 (3)	C1D—C2D—C3D—C12D	−170.5 (15)
C17B—C18B—C20B—O3B	16 (5)	C5D—C4D—C3D—C2D	29.7 (18)
C20B—O3B—C21B—C22B	179 (4)	C9D—C4D—C3D—C2D	−160 (3)
C5B—C4B—C3B—C2B	−23.3 (15)	C5D—C4D—C3D—C12D	−101.8 (16)
C9B—C4B—C3B—C2B	157.9 (18)	C9D—C4D—C3D—C12D	69 (3)
C5B—C4B—C3B—C12B	108.2 (12)	C13D—C12D—C3D—C2D	−10 (2)
C9B—C4B—C3B—C12B	−71 (2)	C11D—C12D—C3D—C2D	171 (3)
C1B—C2B—C3B—C4B	−61.3 (14)	C13D—C12D—C3D—C4D	121 (2)
C1B—C2B—C3B—C12B	170.7 (12)	C11D—C12D—C3D—C4D	−58 (3)
C13B—C12B—C3B—C4B	−124.3 (13)	C1E—C2E—C3E—C4E	−131 (2)
C11B—C12B—C3B—C4B	56.7 (17)	C2E—C3E—C4E—C5E	127 (3)
C13B—C12B—C3B—C2B	6.5 (15)	C3E—C4E—C5E—C6E	129 (3)
C11B—C12B—C3B—C2B	−172.5 (16)	C4E—C5E—C6E—C7E	−30 (3)
C9C—C4C—C5C—C6C	−0.8 (9)	C1F—C2F—C3F—C4F	−177.2 (8)
C3C—C4C—C5C—C6C	−177.9 (4)	C2F—C3F—C4F—C5F	−157.8 (9)
C4C—C5C—C6C—C7C	−0.2 (6)	C3F—C4F—C5F—C6F	−162.4 (10)
C5C—C6C—C7C—C8C	0.3 (7)	C4F—C5F—C6F—C7F	−136.4 (9)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C19A—H19A···O2A	0.95	2.39	2.752 (17)	103
C19C—H19C···O2C	0.95	2.42	2.779 (11)	102
C10A—H10A···O1C	0.99	2.26	3.245 (11)	171
C15C—H15C···O2A	0.95	2.43	3.155 (13)	133
C10C—H10F···O1A^i	0.99	2.35	3.325 (18)	168
C15A—H15A···O2C^ii	0.95	2.47	3.218 (11)	136
C2A—H2B···O2C^iii	0.99	2.39	3.337 (10)	161
C10A—H10B···O2C^iii	0.99	2.56	3.481 (12)	156
C2C—H2E···O2A^iv	0.99	2.55	3.493 (17)	159
C6C—H6C···Cg1^v	0.95	2.65	3.561 (7)	160

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