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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\overline{1}) 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618015152/lg3226sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618015152/lg3226Isup2.hkl
Contains datablock I

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2053229618015152/lg3226Isup3.cml
Supplementary material

CCDC reference: 1875575

Computing details top

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 top
Crystal data top
C22H21NO3·0.5C7H16Z = 4
Mr = 397.50F(000) = 852
Triclinic, P1Dx = 1.264 Mg m3
a = 11.9894 (3) ÅCu Kα radiation, λ = 1.54178 Å
b = 13.6171 (4) ÅCell parameters from 9513 reflections
c = 14.3939 (4) Åθ = 3.5–74.6°
α = 89.4670 (13)°µ = 0.65 mm1
β = 74.3830 (12)°T = 100 K
γ = 68.1250 (12)°Parallelepiped, colourless
V = 2089.34 (10) Å30.41 × 0.20 × 0.09 mm
Data collection top
Bruker D8 Venture/Photon 100 CMOS
diffractometer
8506 independent reflections
Radiation source: Cu Incoatec microsource7414 reflections with I > 2σ(I)
Detector resolution: 10.4167 pixels mm-1Rint = 0.052
φ and ω scansθmax = 74.7°, θmin = 3.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2013)
h = 1415
Tmin = 0.621, Tmax = 0.754k = 1717
58149 measured reflectionsl = 1718
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.155H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0748P)2 + 1.6604P]
where P = (Fo2 + 2Fc2)/3
8506 reflections(Δ/σ)max < 0.001
930 parametersΔρmax = 0.69 e Å3
2653 restraintsΔρmin = 0.59 e Å3
Special details top

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) C10Aa * -0.1498 (0.0059) N1Aa * -0.2478 (0.0061) C11Aa * 0.0576 (0.0046) C12Aa * 0.3646 (0.0033) C3Aa * -0.3441 (0.0051) C4Aa * -0.2343 (0.0072) C9Aa 1.8782 (0.0049) C2Aa

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) C10Bb * -0.0284 (0.0149) N1Bb * -0.2954 (0.0160) C11Bb * -0.0484 (0.0120) C12Bb * 0.5304 (0.0084) C3Bb * -0.3613 (0.0123) C4Bb * -0.3294 (0.0174) C9Bb 0.8771 (0.0198) C2Bb

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) C10Ca * -0.1486 (0.0070) N1Ca * -0.2608 (0.0074) C11Ca * 0.0669 (0.0051) C12Ca * 0.3757 (0.0031) C3Ca * -0.3636 (0.0051) C4Ca * -0.2304 (0.0075) C9Ca 1.8916 (0.0044) C2Ca

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) C10Db * 0.0267 (0.0286) N1Db * -0.3266 (0.0305) C11Db * -0.0737 (0.0207) C12Db * 0.5618 (0.0125) C3Db * -0.3312 (0.0200) C4Db * -0.3909 (0.0300) C9Db 0.9511 (0.0289) C2Db

Rms deviation of fitted atoms = 0.3734

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O1A0.886 (3)0.3171 (16)0.0475 (9)0.0292 (7)0.704 (6)
O2A0.8907 (17)0.4510 (8)0.2136 (9)0.0294 (11)0.704 (6)
O3A0.8491 (17)0.4925 (8)0.0723 (9)0.0237 (7)0.704 (6)
N1A0.8374 (8)0.1721 (6)0.2025 (5)0.0170 (8)0.704 (6)
C4A0.6697 (4)0.0519 (4)0.3007 (4)0.0213 (8)0.704 (6)
C5A0.5521 (4)0.0510 (4)0.3498 (4)0.0250 (9)0.704 (6)
H5A0.5203400.0068830.3234360.030*0.704 (6)
C6A0.4818 (4)0.1142 (4)0.4366 (3)0.0293 (10)0.704 (6)
H6A0.4023200.1126360.4692870.035*0.704 (6)
C7A0.5259 (5)0.1794 (5)0.4761 (4)0.0298 (10)0.704 (6)
H7A0.4763270.2234900.5348990.036*0.704 (6)
C8A0.6434 (6)0.1801 (6)0.4293 (5)0.0254 (13)0.704 (6)
H8A0.6750170.2239130.4563000.031*0.704 (6)
C9A0.7143 (8)0.1161 (8)0.3424 (7)0.0209 (7)0.704 (6)
C10A0.8404 (7)0.1180 (5)0.2924 (5)0.0192 (10)0.704 (6)
H10A0.8652400.1558090.3366020.023*0.704 (6)
H10B0.9037030.0442370.2759640.023*0.704 (6)
C11A0.8284 (10)0.1258 (6)0.1196 (5)0.0182 (9)0.704 (6)
C12A0.7954 (4)0.0352 (4)0.1199 (4)0.0197 (9)0.704 (6)
C13A0.8012 (8)0.0075 (7)0.0306 (5)0.0238 (13)0.704 (6)
H13A0.7801430.0680260.0288090.029*0.704 (6)
C14A0.8364 (15)0.0338 (8)0.0566 (6)0.0238 (8)0.704 (6)
H14A0.8455890.0014960.1164190.029*0.704 (6)
C15A0.8576 (11)0.1260 (7)0.0550 (6)0.0210 (9)0.704 (6)
H15A0.8769840.1570280.1134980.025*0.704 (6)
C16A0.851 (2)0.1743 (10)0.0330 (7)0.0184 (7)0.704 (6)
C17A0.8655 (15)0.2783 (9)0.0303 (6)0.0193 (9)0.704 (6)
C18A0.8599 (14)0.3232 (7)0.1227 (6)0.0187 (8)0.704 (6)
C19A0.8517 (12)0.2653 (6)0.2016 (6)0.0170 (11)0.704 (6)
H19A0.8564530.2935440.2597860.020*0.704 (6)
C20A0.8692 (16)0.4267 (7)0.1411 (8)0.0211 (7)0.704 (6)
C21A0.8579 (16)0.5942 (8)0.0902 (9)0.0267 (10)0.704 (6)
H21A0.9442090.5828700.0908110.032*0.704 (6)
H21B0.7993500.6307490.1537290.032*0.704 (6)
C22A0.8244 (19)0.6604 (11)0.0096 (9)0.0306 (12)0.704 (6)
H22A0.8304480.7292340.0192320.046*0.704 (6)
H22B0.7384560.6719380.0103050.046*0.704 (6)
H22C0.8824720.6231650.0528990.046*0.704 (6)
C1A0.8047 (10)0.1890 (6)0.2950 (6)0.0305 (17)0.704 (6)
H1A0.8747230.2542110.2982680.046*0.704 (6)
H1B0.7426990.2075020.2746530.046*0.704 (6)
H1C0.7654320.1482830.3590630.046*0.704 (6)
C2A0.8538 (3)0.1216 (2)0.2214 (2)0.0252 (7)0.704 (6)
H2A0.8990340.1651550.1581140.030*0.704 (6)
H2B0.9144230.1014370.2434810.030*0.704 (6)
C3A0.7487 (3)0.0196 (2)0.20734 (19)0.0221 (6)0.704 (6)
H3A0.6897760.0457680.1879030.027*0.704 (6)
O1B0.890 (7)0.321 (4)0.054 (2)0.0292 (7)0.296 (6)
O2B0.887 (4)0.466 (2)0.208 (2)0.0294 (11)0.296 (6)
O3B0.848 (4)0.502 (2)0.065 (2)0.0237 (7)0.296 (6)
N1B0.852 (2)0.1820 (15)0.1995 (12)0.0170 (8)0.296 (6)
C4B0.7069 (9)0.0389 (9)0.2929 (9)0.0230 (18)0.296 (6)
C5B0.5934 (10)0.0279 (9)0.3278 (8)0.0247 (18)0.296 (6)
H5B0.5790780.0262300.2975700.030*0.296 (6)
C6B0.5009 (11)0.0933 (10)0.4052 (9)0.0262 (19)0.296 (6)
H6B0.4241910.0832010.4279000.031*0.296 (6)
C7B0.5173 (14)0.1733 (12)0.4506 (9)0.031 (2)0.296 (6)
H7B0.4532850.2175520.5048060.037*0.296 (6)
C8B0.6297 (15)0.1881 (15)0.4157 (12)0.024 (2)0.296 (6)
H8B0.6422960.2431370.4460200.029*0.296 (6)
C9B0.724 (2)0.122 (2)0.3362 (17)0.0209 (7)0.296 (6)
C10B0.8445 (16)0.1366 (13)0.2935 (12)0.021 (2)0.296 (6)
H10C0.8543190.1840320.3396830.025*0.296 (6)
H10D0.9149440.0667440.2844860.025*0.296 (6)
C11B0.843 (3)0.1313 (16)0.1187 (13)0.0182 (9)0.296 (6)
C12B0.8262 (11)0.0328 (10)0.1201 (9)0.0191 (18)0.296 (6)
C13B0.822 (2)0.0091 (17)0.0348 (12)0.021 (2)0.296 (6)
H13B0.8133190.0757390.0336600.025*0.296 (6)
C14B0.829 (4)0.042 (2)0.0500 (14)0.0238 (8)0.296 (6)
H14B0.8221470.0118140.1065000.029*0.296 (6)
C15B0.845 (3)0.1365 (18)0.0507 (15)0.0210 (9)0.296 (6)
H15B0.8493910.1719530.1079450.025*0.296 (6)
C16B0.856 (5)0.181 (3)0.0322 (16)0.0184 (7)0.296 (6)
C17B0.875 (4)0.283 (2)0.0242 (16)0.0193 (9)0.296 (6)
C18B0.867 (3)0.3328 (17)0.1156 (16)0.0187 (8)0.296 (6)
C19B0.859 (3)0.2775 (16)0.1939 (15)0.0180 (19)0.296 (6)
H19B0.8598440.3102170.2517770.022*0.296 (6)
C20B0.869 (4)0.4389 (17)0.134 (2)0.0211 (7)0.296 (6)
C21B0.853 (4)0.605 (2)0.081 (2)0.0267 (10)0.296 (6)
H21C0.9369330.5955240.0869610.032*0.296 (6)
H21D0.7890840.6446400.1410340.032*0.296 (6)
C22B0.831 (5)0.665 (3)0.004 (3)0.0306 (12)0.296 (6)
H22D0.8567110.7249890.0037530.046*0.296 (6)
H22E0.7410300.6912730.0010950.046*0.296 (6)
H22F0.8789390.6176940.0637590.046*0.296 (6)
C1B0.826 (2)0.2035 (15)0.2791 (13)0.029 (3)0.296 (6)
H1D0.8409890.2779280.2624050.044*0.296 (6)
H1E0.7475030.1716480.3316640.044*0.296 (6)
H1F0.8955090.2002860.3003370.044*0.296 (6)
C2B0.8150 (7)0.1421 (5)0.1899 (5)0.0276 (15)0.296 (6)
H2C0.8863300.1819260.1331490.033*0.296 (6)
H2D0.7364000.1346170.1751470.033*0.296 (6)
C3B0.8153 (8)0.0316 (5)0.2091 (4)0.0212 (13)0.296 (6)
H3B0.8927640.0445700.2292030.025*0.296 (6)
O1C0.8906 (6)0.2508 (6)0.4518 (5)0.0247 (11)0.791 (5)
O2C0.9020 (7)0.1141 (7)0.7140 (5)0.0296 (14)0.791 (5)
O3C0.8557 (12)0.1015 (6)0.5754 (8)0.0242 (9)0.791 (5)
N1C0.8426 (10)0.4305 (4)0.6962 (4)0.0179 (6)0.791 (5)
C4C0.6717 (3)0.6602 (3)0.7873 (3)0.0196 (7)0.791 (5)
C5C0.5518 (3)0.7355 (3)0.8318 (3)0.0286 (8)0.791 (5)
H5C0.5193070.7986270.8024040.034*0.791 (5)
C6C0.4794 (4)0.7186 (3)0.9193 (3)0.0321 (9)0.791 (5)
H6C0.3979600.7704100.9492340.039*0.791 (5)
C7C0.5257 (4)0.6266 (3)0.9627 (3)0.0306 (8)0.791 (5)
H7C0.4759190.6153141.0220600.037*0.791 (5)
C8C0.6457 (3)0.5505 (4)0.9190 (4)0.0247 (8)0.791 (5)
H8C0.6773300.4870280.9482020.030*0.791 (5)
C9C0.7185 (7)0.5683 (5)0.8325 (7)0.0200 (6)0.791 (5)
C10C0.8453 (4)0.4849 (3)0.7839 (3)0.0190 (8)0.791 (5)
H10E0.9076170.5182830.7653550.023*0.791 (5)
H10F0.8710320.4321210.8296140.023*0.791 (5)
C11C0.8315 (12)0.4822 (4)0.6118 (4)0.0175 (6)0.791 (5)
C12C0.7993 (4)0.5940 (3)0.6091 (3)0.0194 (8)0.791 (5)
C13C0.8030 (8)0.6317 (4)0.5187 (3)0.0223 (9)0.791 (5)
H13C0.7863480.7052340.5142810.027*0.791 (5)
C14C0.8296 (5)0.5683 (4)0.4346 (3)0.0227 (9)0.791 (5)
H14C0.8339840.5974790.3741580.027*0.791 (5)
C15C0.8494 (6)0.4626 (4)0.4398 (3)0.0209 (10)0.791 (5)
H15C0.8631910.4192230.3832120.025*0.791 (5)
C16C0.8493 (17)0.4186 (5)0.5283 (5)0.0187 (5)0.791 (5)
C17C0.8697 (10)0.3043 (5)0.5283 (5)0.0199 (9)0.791 (5)
C18C0.865 (3)0.2637 (9)0.6218 (8)0.0203 (7)0.791 (5)
C19C0.8557 (12)0.3284 (4)0.6984 (6)0.0193 (7)0.791 (5)
H19C0.8585490.2984040.7580240.023*0.791 (5)
C20C0.875 (2)0.1545 (8)0.6430 (8)0.0221 (8)0.791 (5)
C21C0.8671 (8)0.0066 (5)0.5952 (6)0.0268 (8)0.791 (5)
H21E0.8152500.0064530.6616320.032*0.791 (5)
H21F0.9554620.0522040.5895770.032*0.791 (5)
C22C0.8224 (8)0.0480 (5)0.5218 (3)0.0313 (11)0.791 (5)
H22G0.8320280.1217250.5314070.047*0.791 (5)
H22H0.8721540.0450860.4563490.047*0.791 (5)
H22I0.7337820.0040680.5299650.047*0.791 (5)
C1C0.8043 (6)0.8139 (5)0.7807 (4)0.0301 (13)0.791 (5)
H1G0.8723460.8369240.7816370.045*0.791 (5)
H1H0.7682230.7977470.8457250.045*0.791 (5)
H1I0.7392140.8708200.7606050.045*0.791 (5)
C2C0.8560 (2)0.7144 (2)0.70922 (18)0.0247 (6)0.791 (5)
H2E0.9156430.6552290.7333670.030*0.791 (5)
H2F0.9029010.7281330.6459450.030*0.791 (5)
C3C0.7519 (3)0.68029 (18)0.69429 (16)0.0211 (5)0.791 (5)
H3C0.6936540.7445480.6731720.025*0.791 (5)
O1D0.861 (2)0.262 (2)0.458 (2)0.024 (3)0.209 (5)
O2D0.873 (3)0.121 (3)0.721 (2)0.026 (3)0.209 (5)
O3D0.844 (5)0.104 (2)0.574 (3)0.0242 (9)0.209 (5)
N1D0.850 (4)0.4208 (16)0.7035 (16)0.0179 (6)0.209 (5)
C4D0.7043 (11)0.6564 (11)0.7921 (10)0.020 (2)0.209 (5)
C5D0.5899 (12)0.7406 (12)0.8189 (12)0.027 (2)0.209 (5)
H5D0.5781970.8017120.7843750.033*0.209 (5)
C6D0.4918 (15)0.7385 (12)0.8947 (12)0.028 (2)0.209 (5)
H6D0.4152530.7991710.9128450.034*0.209 (5)
C7D0.5031 (13)0.6507 (13)0.9440 (11)0.028 (2)0.209 (5)
H7D0.4356400.6503460.9968220.034*0.209 (5)
C8D0.6153 (13)0.5615 (14)0.9155 (14)0.022 (3)0.209 (5)
H8D0.6255720.5003440.9498790.027*0.209 (5)
C9D0.713 (3)0.5624 (18)0.836 (3)0.0200 (6)0.209 (5)
C10D0.8362 (18)0.4702 (13)0.7998 (12)0.020 (2)0.209 (5)
H10G0.9052800.4950890.7944600.024*0.209 (5)
H10H0.8425160.4163070.8467860.024*0.209 (5)
C11D0.835 (5)0.4772 (16)0.6232 (17)0.0175 (6)0.209 (5)
C12D0.8200 (19)0.5863 (12)0.6211 (11)0.020 (2)0.209 (5)
C13D0.809 (3)0.6319 (17)0.5375 (13)0.020 (2)0.209 (5)
H13D0.7990590.7044750.5360770.024*0.209 (5)
C14D0.812 (2)0.5792 (16)0.4544 (12)0.025 (3)0.209 (5)
H14D0.8012350.6152590.3986810.029*0.209 (5)
C15D0.831 (3)0.4734 (16)0.4549 (14)0.021 (2)0.209 (5)
H15D0.8326970.4356970.3989230.025*0.209 (5)
C16D0.847 (7)0.421 (2)0.537 (2)0.0187 (5)0.209 (5)
C17D0.856 (4)0.3085 (18)0.5330 (19)0.0199 (9)0.209 (5)
C18D0.862 (11)0.261 (3)0.623 (3)0.0203 (7)0.209 (5)
C19D0.865 (5)0.3181 (18)0.699 (2)0.0193 (7)0.209 (5)
H19D0.8783930.2817310.7544930.023*0.209 (5)
C20D0.869 (8)0.152 (3)0.641 (3)0.0221 (8)0.209 (5)
C21D0.853 (4)0.005 (2)0.586 (2)0.0268 (8)0.209 (5)
H21G0.7905800.0067210.6469050.032*0.209 (5)
H21H0.9374980.0509560.5895250.032*0.209 (5)
C22D0.826 (3)0.044 (2)0.5004 (15)0.024 (2)0.209 (5)
H22J0.8333870.1173600.5053860.036*0.209 (5)
H22K0.8867980.0396670.4407310.036*0.209 (5)
H22L0.7410770.0012330.4990330.036*0.209 (5)
C1D0.835 (3)0.813 (2)0.7767 (18)0.033 (4)0.209 (5)
H1J0.8429620.8814450.7625420.049*0.209 (5)
H1K0.9104420.7650130.7918150.049*0.209 (5)
H1L0.7614560.8254350.8324600.049*0.209 (5)
C2D0.8189 (10)0.7639 (8)0.6877 (7)0.0266 (19)0.209 (5)
H2G0.7404470.8108560.6741900.032*0.209 (5)
H2H0.8900360.7563080.6301040.032*0.209 (5)
C3D0.8144 (10)0.6553 (7)0.7078 (6)0.0216 (16)0.209 (5)
H3D0.8915890.6149160.7276100.026*0.209 (5)
C1E0.4941 (10)0.4854 (11)0.4354 (10)0.086 (4)0.293 (4)
H1EA0.4280510.4571520.4558830.129*0.293 (4)
H1EB0.5759930.4263200.4136910.129*0.293 (4)
H1EC0.4920840.5289930.4900950.129*0.293 (4)
C2E0.4719 (12)0.5550 (10)0.3505 (10)0.081 (2)0.293 (4)
H2EA0.4665760.5053850.3035420.097*0.293 (4)
H2EB0.3843640.6059830.3784010.097*0.293 (4)
C3E0.526 (2)0.6177 (16)0.288 (2)0.071 (2)0.293 (4)
H3EA0.5937890.6202810.3129340.085*0.293 (4)
H3EB0.5679660.5733440.2246330.085*0.293 (4)
C4E0.4686 (15)0.7203 (10)0.2642 (12)0.078 (2)0.293 (4)
H4EA0.4687600.7045730.1971120.094*0.293 (4)
H4EB0.3807800.7374690.3033520.094*0.293 (4)
C5E0.4705 (15)0.8187 (11)0.2596 (12)0.090 (2)0.293 (4)
H5EA0.5466250.8135370.2772470.108*0.293 (4)
H5EB0.3983800.8636920.3136810.108*0.293 (4)
C6E0.4680 (18)0.8833 (14)0.1757 (12)0.095 (3)0.293 (4)
H6EA0.3795820.9282720.1806570.114*0.293 (4)
H6EB0.5114560.9314690.1803880.114*0.293 (4)
C7E0.525 (2)0.8226 (18)0.0810 (13)0.149 (5)0.293 (4)
H7EA0.5194790.8714040.0304650.224*0.293 (4)
H7EB0.6138050.7792880.0742330.224*0.293 (4)
H7EC0.4816380.7760830.0745020.224*0.293 (4)
C1F0.5476 (5)0.4418 (4)0.3395 (4)0.0851 (16)0.707 (4)
H1FA0.5421900.3760200.3180140.128*0.707 (4)
H1FB0.6335690.4271480.3409310.128*0.707 (4)
H1FC0.4898430.4688850.4045360.128*0.707 (4)
C2F0.5135 (5)0.5219 (4)0.2715 (5)0.0846 (14)0.707 (4)
H2FA0.5709020.4893870.2064830.102*0.707 (4)
H2FB0.4284030.5307670.2695450.102*0.707 (4)
C3F0.5122 (10)0.6257 (7)0.2826 (10)0.0800 (17)0.707 (4)
H3FA0.4585330.6560820.3491480.096*0.707 (4)
H3FB0.5985540.6161250.2815960.096*0.707 (4)
C4F0.4757 (6)0.7051 (4)0.2227 (4)0.0677 (12)0.707 (4)
H4FA0.5015210.6657340.1580870.115*0.707 (4)
H4FB0.3829880.7318990.2440180.101*0.707 (4)
C5F0.4995 (6)0.7910 (5)0.2039 (6)0.0942 (15)0.707 (4)
H5FA0.5877350.7642790.1630200.141*0.707 (4)
H5FB0.4998200.8194470.2668640.141*0.707 (4)
C6F0.4355 (6)0.8835 (6)0.1609 (6)0.0933 (17)0.707 (4)
H6FA0.3783260.8639720.1335190.112*0.707 (4)
H6FB0.3811140.9383560.2159140.112*0.707 (4)
C7F0.4893 (6)0.9356 (6)0.0913 (5)0.1035 (18)0.707 (4)
H7FA0.4232190.9958980.0756340.155*0.707 (4)
H7FB0.5428580.9616570.1161170.155*0.707 (4)
H7FC0.5400380.8864080.0327650.155*0.707 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.048 (2)0.0304 (16)0.0155 (17)0.0224 (11)0.009 (2)0.0078 (12)
O2A0.0529 (14)0.028 (3)0.0206 (16)0.025 (3)0.0189 (11)0.0102 (17)
O3A0.0395 (8)0.0194 (18)0.0198 (19)0.0156 (17)0.0147 (14)0.0078 (11)
N1A0.023 (2)0.0167 (14)0.0157 (8)0.0111 (9)0.0070 (10)0.0060 (8)
C4A0.024 (2)0.0202 (16)0.0208 (15)0.0086 (15)0.0084 (15)0.0078 (11)
C5A0.022 (2)0.024 (2)0.030 (2)0.0104 (16)0.0067 (17)0.0099 (16)
C6A0.0233 (16)0.030 (2)0.028 (2)0.0066 (14)0.0016 (15)0.0082 (17)
C7A0.0307 (16)0.0292 (16)0.025 (2)0.0087 (13)0.0047 (17)0.0058 (17)
C8A0.0291 (19)0.0238 (18)0.021 (2)0.0072 (16)0.0069 (16)0.0072 (16)
C9A0.0266 (15)0.0196 (14)0.0184 (14)0.0100 (8)0.0081 (9)0.0097 (12)
C10A0.0294 (16)0.018 (2)0.0141 (13)0.0101 (14)0.0106 (12)0.0083 (14)
C11A0.020 (2)0.0187 (11)0.0175 (8)0.0079 (9)0.0071 (10)0.0022 (7)
C12A0.021 (2)0.0182 (13)0.0227 (14)0.0094 (14)0.0081 (14)0.0038 (10)
C13A0.028 (3)0.0213 (16)0.0254 (16)0.0104 (18)0.0110 (15)0.0005 (13)
C14A0.027 (2)0.0244 (17)0.0190 (13)0.0080 (17)0.0078 (14)0.0034 (12)
C15A0.021 (2)0.0234 (19)0.0170 (10)0.0065 (17)0.0064 (12)0.0023 (11)
C16A0.0184 (18)0.0204 (17)0.0182 (8)0.0083 (12)0.0070 (8)0.0032 (8)
C17A0.022 (3)0.0234 (12)0.0160 (13)0.0124 (9)0.0065 (14)0.0055 (9)
C18A0.0244 (17)0.0201 (16)0.0158 (15)0.0125 (12)0.0067 (14)0.0065 (11)
C19A0.022 (2)0.021 (2)0.0129 (16)0.0111 (16)0.0076 (14)0.0072 (13)
C20A0.0297 (9)0.022 (2)0.0161 (16)0.013 (2)0.0089 (13)0.0067 (12)
C21A0.0444 (16)0.020 (2)0.024 (3)0.0171 (19)0.0162 (17)0.0077 (14)
C22A0.048 (2)0.0257 (15)0.027 (4)0.0204 (12)0.016 (3)0.0101 (18)
C1A0.037 (3)0.021 (2)0.037 (3)0.013 (2)0.013 (3)0.013 (2)
C2A0.0298 (14)0.0204 (12)0.0289 (15)0.0121 (11)0.0105 (11)0.0056 (10)
C3A0.0252 (16)0.0214 (12)0.0246 (12)0.0127 (11)0.0097 (11)0.0061 (9)
O1B0.048 (2)0.0304 (16)0.0155 (17)0.0224 (11)0.009 (2)0.0078 (12)
O2B0.0529 (14)0.028 (3)0.0206 (16)0.025 (3)0.0189 (11)0.0102 (17)
O3B0.0395 (8)0.0194 (18)0.0198 (19)0.0156 (17)0.0147 (14)0.0078 (11)
N1B0.023 (2)0.0167 (14)0.0157 (8)0.0111 (9)0.0070 (10)0.0060 (8)
C4B0.024 (3)0.022 (3)0.025 (3)0.009 (3)0.009 (3)0.013 (2)
C5B0.024 (4)0.025 (4)0.022 (4)0.007 (3)0.006 (3)0.009 (3)
C6B0.027 (4)0.027 (4)0.024 (4)0.011 (3)0.008 (3)0.006 (3)
C7B0.031 (3)0.032 (3)0.021 (4)0.004 (3)0.007 (3)0.003 (3)
C8B0.032 (3)0.023 (3)0.018 (4)0.008 (3)0.013 (3)0.007 (3)
C9B0.0266 (15)0.0196 (14)0.0184 (14)0.0100 (8)0.0081 (9)0.0097 (12)
C10B0.024 (3)0.019 (4)0.021 (3)0.010 (3)0.004 (3)0.008 (3)
C11B0.020 (2)0.0187 (11)0.0175 (8)0.0079 (9)0.0071 (10)0.0022 (7)
C12B0.021 (4)0.026 (3)0.017 (2)0.011 (3)0.012 (3)0.005 (2)
C13B0.022 (4)0.020 (3)0.026 (3)0.010 (3)0.012 (3)0.004 (3)
C14B0.027 (2)0.0244 (17)0.0190 (13)0.0080 (17)0.0078 (14)0.0034 (12)
C15B0.021 (2)0.0234 (19)0.0170 (10)0.0065 (17)0.0064 (12)0.0023 (11)
C16B0.0184 (18)0.0204 (17)0.0182 (8)0.0083 (12)0.0070 (8)0.0032 (8)
C17B0.022 (3)0.0234 (12)0.0160 (13)0.0124 (9)0.0065 (14)0.0055 (9)
C18B0.0244 (17)0.0201 (16)0.0158 (15)0.0125 (12)0.0067 (14)0.0065 (11)
C19B0.022 (4)0.015 (3)0.022 (4)0.013 (3)0.005 (3)0.001 (3)
C20B0.0297 (9)0.022 (2)0.0161 (16)0.013 (2)0.0089 (13)0.0067 (12)
C21B0.0444 (16)0.020 (2)0.024 (3)0.0171 (19)0.0162 (17)0.0077 (14)
C22B0.048 (2)0.0257 (15)0.027 (4)0.0204 (12)0.016 (3)0.0101 (18)
C1B0.033 (7)0.029 (6)0.032 (6)0.017 (5)0.013 (5)0.007 (4)
C2B0.038 (3)0.022 (3)0.028 (3)0.014 (2)0.016 (3)0.007 (2)
C3B0.025 (3)0.020 (2)0.022 (2)0.009 (2)0.012 (2)0.0062 (18)
O1C0.038 (3)0.0224 (18)0.0150 (12)0.013 (2)0.0083 (17)0.0018 (10)
O2C0.048 (4)0.0197 (14)0.0204 (15)0.008 (2)0.016 (2)0.0058 (11)
O3C0.039 (3)0.0185 (7)0.0222 (7)0.0148 (11)0.0138 (10)0.0073 (5)
N1C0.0239 (15)0.0174 (11)0.0151 (11)0.0088 (13)0.0087 (9)0.0036 (8)
C4C0.0215 (15)0.0227 (12)0.0188 (11)0.0113 (12)0.0085 (11)0.0018 (9)
C5C0.0237 (16)0.0287 (13)0.0283 (19)0.0054 (13)0.0063 (15)0.0009 (12)
C6C0.0247 (13)0.036 (2)0.030 (2)0.0113 (13)0.0001 (13)0.0015 (15)
C7C0.0299 (17)0.037 (2)0.0250 (16)0.0168 (14)0.0016 (12)0.0018 (12)
C8C0.0245 (17)0.0307 (16)0.0231 (13)0.0152 (13)0.0065 (14)0.0015 (11)
C9C0.0257 (11)0.0223 (10)0.0165 (11)0.0139 (9)0.0065 (7)0.0013 (8)
C10C0.0269 (14)0.0201 (14)0.0140 (15)0.0119 (11)0.0082 (11)0.0044 (10)
C11C0.0202 (10)0.0200 (9)0.0144 (15)0.0096 (10)0.0056 (16)0.0064 (8)
C12C0.0234 (18)0.0193 (12)0.0181 (14)0.0097 (11)0.0080 (10)0.0053 (10)
C13C0.0300 (15)0.0204 (12)0.018 (2)0.0108 (11)0.0080 (17)0.0080 (14)
C14C0.030 (2)0.0248 (17)0.0142 (17)0.0115 (15)0.0067 (16)0.0070 (13)
C15C0.026 (2)0.0226 (15)0.0139 (17)0.0097 (14)0.0057 (15)0.0044 (12)
C16C0.0205 (11)0.0206 (8)0.0163 (15)0.0085 (8)0.007 (2)0.0051 (9)
C17C0.022 (3)0.0207 (9)0.0177 (10)0.0090 (11)0.0066 (13)0.0029 (8)
C18C0.0252 (19)0.0187 (9)0.0182 (8)0.0086 (8)0.0078 (9)0.0036 (6)
C19C0.023 (2)0.0175 (13)0.0179 (8)0.0062 (17)0.0080 (8)0.0049 (10)
C20C0.031 (2)0.0193 (9)0.0165 (9)0.0090 (7)0.0088 (8)0.0028 (8)
C21C0.045 (2)0.0177 (8)0.0244 (18)0.0157 (12)0.0160 (11)0.0077 (10)
C22C0.0468 (18)0.0246 (14)0.032 (3)0.0181 (13)0.020 (2)0.0125 (17)
C1C0.046 (3)0.0238 (16)0.0266 (17)0.0193 (19)0.0115 (18)0.0035 (12)
C2C0.0332 (13)0.0207 (13)0.0248 (12)0.0150 (11)0.0092 (10)0.0062 (10)
C3C0.0262 (13)0.0170 (10)0.0206 (11)0.0074 (9)0.0089 (9)0.0047 (8)
O1D0.027 (8)0.022 (6)0.021 (5)0.008 (6)0.008 (5)0.001 (4)
O2D0.031 (8)0.025 (6)0.025 (5)0.012 (6)0.010 (5)0.007 (4)
O3D0.039 (3)0.0185 (7)0.0222 (7)0.0148 (11)0.0138 (10)0.0073 (5)
N1D0.0239 (15)0.0174 (11)0.0151 (11)0.0088 (13)0.0087 (9)0.0036 (8)
C4D0.023 (4)0.023 (3)0.022 (3)0.015 (3)0.011 (3)0.002 (3)
C5D0.029 (4)0.030 (3)0.023 (4)0.013 (4)0.003 (4)0.003 (3)
C6D0.030 (4)0.029 (4)0.025 (5)0.014 (3)0.003 (3)0.006 (4)
C7D0.026 (4)0.032 (4)0.027 (4)0.017 (3)0.001 (4)0.006 (4)
C8D0.029 (4)0.025 (4)0.020 (4)0.020 (3)0.004 (4)0.007 (3)
C9D0.0257 (11)0.0223 (10)0.0165 (11)0.0139 (9)0.0065 (7)0.0013 (8)
C10D0.028 (4)0.022 (4)0.016 (4)0.016 (3)0.007 (3)0.004 (3)
C11D0.0202 (10)0.0200 (9)0.0144 (15)0.0096 (10)0.0056 (16)0.0064 (8)
C12D0.023 (4)0.023 (3)0.016 (3)0.009 (3)0.007 (3)0.008 (3)
C13D0.028 (4)0.018 (3)0.018 (4)0.013 (3)0.008 (4)0.001 (3)
C14D0.031 (4)0.021 (4)0.016 (4)0.007 (3)0.003 (4)0.005 (4)
C15D0.025 (4)0.025 (4)0.016 (4)0.013 (3)0.005 (4)0.003 (3)
C16D0.0205 (11)0.0206 (8)0.0163 (15)0.0085 (8)0.007 (2)0.0051 (9)
C17D0.022 (3)0.0207 (9)0.0177 (10)0.0090 (11)0.0066 (13)0.0029 (8)
C18D0.0252 (19)0.0187 (9)0.0182 (8)0.0086 (8)0.0078 (9)0.0036 (6)
C19D0.023 (2)0.0175 (13)0.0179 (8)0.0062 (17)0.0080 (8)0.0049 (10)
C20D0.031 (2)0.0193 (9)0.0165 (9)0.0090 (7)0.0088 (8)0.0028 (8)
C21D0.045 (2)0.0177 (8)0.0244 (18)0.0157 (12)0.0160 (11)0.0077 (10)
C22D0.043 (4)0.019 (3)0.025 (4)0.022 (3)0.018 (3)0.005 (3)
C1D0.039 (9)0.027 (6)0.033 (6)0.015 (6)0.011 (6)0.005 (5)
C2D0.034 (4)0.020 (4)0.028 (4)0.014 (3)0.008 (3)0.005 (3)
C3D0.027 (3)0.022 (3)0.021 (3)0.013 (3)0.009 (3)0.004 (2)
C1E0.038 (5)0.086 (7)0.106 (7)0.006 (5)0.003 (5)0.024 (6)
C2E0.063 (4)0.071 (4)0.097 (4)0.026 (3)0.004 (4)0.013 (4)
C3E0.057 (4)0.080 (3)0.091 (4)0.035 (3)0.034 (3)0.013 (3)
C4E0.060 (3)0.082 (3)0.102 (4)0.031 (3)0.033 (4)0.013 (4)
C5E0.067 (4)0.083 (4)0.116 (4)0.022 (3)0.029 (4)0.012 (4)
C6E0.078 (5)0.091 (4)0.124 (5)0.030 (4)0.041 (4)0.012 (4)
C7E0.120 (8)0.150 (8)0.132 (6)0.011 (7)0.022 (7)0.009 (7)
C1F0.062 (3)0.059 (3)0.102 (4)0.001 (2)0.008 (3)0.014 (3)
C2F0.067 (3)0.088 (3)0.108 (3)0.032 (2)0.037 (2)0.014 (3)
C3F0.065 (3)0.083 (3)0.090 (3)0.024 (2)0.026 (3)0.015 (2)
C4F0.057 (2)0.083 (2)0.081 (3)0.0269 (19)0.049 (2)0.005 (2)
C5F0.072 (3)0.097 (3)0.122 (4)0.028 (2)0.048 (3)0.023 (3)
C6F0.065 (3)0.104 (3)0.110 (4)0.008 (3)0.060 (2)0.012 (3)
C7F0.067 (3)0.122 (5)0.110 (4)0.020 (3)0.031 (3)0.013 (3)
Geometric parameters (Å, º) top
O1A—C17A1.238 (6)C11C—C12C1.427 (4)
O2A—C20A1.217 (6)C12C—C13C1.391 (4)
O3A—C20A1.338 (5)C12C—C3C1.537 (4)
O3A—C21A1.458 (6)C13C—C14C1.386 (4)
N1A—C19A1.340 (6)C13C—H13C0.9500
N1A—C11A1.402 (5)C14C—C15C1.372 (4)
N1A—C10A1.486 (5)C14C—H14C0.9500
C4A—C9A1.394 (6)C15C—C16C1.403 (4)
C4A—C5A1.401 (5)C15C—H15C0.9500
C4A—C3A1.517 (5)C16C—C17C1.482 (4)
C5A—C6A1.387 (5)C17C—C18C1.446 (5)
C5A—H5A0.9500C18C—C19C1.371 (5)
C6A—C7A1.384 (6)C18C—C20C1.482 (4)
C6A—H6A0.9500C19C—H19C0.9500
C7A—C8A1.392 (6)C21C—C22C1.503 (5)
C7A—H7A0.9500C21C—H21E0.9900
C8A—C9A1.393 (6)C21C—H21F0.9900
C8A—H8A0.9500C22C—H22G0.9800
C9A—C10A1.499 (6)C22C—H22H0.9800
C10A—H10A0.9900C22C—H22I0.9800
C10A—H10B0.9900C1C—C2C1.528 (5)
C11A—C16A1.413 (5)C1C—H1G0.9800
C11A—C12A1.429 (5)C1C—H1H0.9800
C12A—C13A1.390 (6)C1C—H1I0.9800
C12A—C3A1.539 (5)C2C—C3C1.548 (3)
C13A—C14A1.396 (7)C2C—H2E0.9900
C13A—H13A0.9500C2C—H2F0.9900
C14A—C15A1.372 (6)C3C—H3C1.0000
C14A—H14A0.9500O1D—C17D1.237 (14)
C15A—C16A1.401 (6)O2D—C20D1.220 (15)
C15A—H15A0.9500O3D—C20D1.326 (14)
C16A—C17A1.490 (5)O3D—C21D1.460 (15)
C17A—C18A1.443 (5)N1D—C19D1.342 (14)
C18A—C19A1.379 (5)N1D—C11D1.397 (13)
C18A—C20A1.486 (5)N1D—C10D1.487 (13)
C19A—H19A0.9500C4D—C5D1.377 (12)
C21A—C22A1.511 (6)C4D—C9D1.404 (14)
C21A—H21A0.9900C4D—C3D1.530 (11)
C21A—H21B0.9900C5D—C6D1.381 (12)
C22A—H22A0.9800C5D—H5D0.9500
C22A—H22B0.9800C6D—C7D1.367 (12)
C22A—H22C0.9800C6D—H6D0.9500
C1A—C2A1.537 (7)C7D—C8D1.396 (13)
C1A—H1A0.9800C7D—H7D0.9500
C1A—H1B0.9800C8D—C9D1.400 (13)
C1A—H1C0.9800C8D—H8D0.9500
C2A—C3A1.545 (4)C9D—C10D1.501 (14)
C2A—H2A0.9900C10D—H10G0.9900
C2A—H2B0.9900C10D—H10H0.9900
C3A—H3A1.0000C11D—C16D1.408 (13)
O1B—C17B1.235 (13)C11D—C12D1.431 (13)
O2B—C20B1.223 (13)C12D—C13D1.365 (13)
O3B—C20B1.322 (13)C12D—C3D1.541 (12)
O3B—C21B1.455 (14)C13D—C14D1.387 (14)
N1B—C19B1.339 (12)C13D—H13D0.9500
N1B—C11B1.406 (12)C14D—C15D1.373 (14)
N1B—C10B1.477 (12)C14D—H14D0.9500
C4B—C5B1.382 (10)C15D—C16D1.400 (14)
C4B—C9B1.406 (12)C15D—H15D0.9500
C4B—C3B1.522 (10)C16D—C17D1.488 (13)
C5B—C6B1.371 (10)C17D—C18D1.444 (13)
C5B—H5B0.9500C18D—C19D1.369 (14)
C6B—C7B1.376 (12)C18D—C20D1.488 (13)
C6B—H6B0.9500C19D—H19D0.9500
C7B—C8B1.395 (13)C21D—C22D1.499 (15)
C7B—H7B0.9500C21D—H21G0.9900
C8B—C9B1.398 (12)C21D—H21H0.9900
C8B—H8B0.9500C22D—H22J0.9800
C9B—C10B1.494 (12)C22D—H22K0.9800
C10B—H10C0.9900C22D—H22L0.9800
C10B—H10D0.9900C1D—C2D1.542 (15)
C11B—C16B1.413 (12)C1D—H1J0.9800
C11B—C12B1.425 (12)C1D—H1K0.9800
C12B—C13B1.382 (12)C1D—H1L0.9800
C12B—C3B1.550 (10)C2D—C3D1.522 (10)
C13B—C14B1.398 (13)C2D—H2G0.9900
C13B—H13B0.9500C2D—H2H0.9900
C14B—C15B1.371 (13)C3D—H3D1.0000
C14B—H14B0.9500C1E—C2E1.559 (13)
C15B—C16B1.401 (13)C1E—H1EA0.9800
C15B—H15B0.9500C1E—H1EB0.9800
C16B—C17B1.485 (12)C1E—H1EC0.9800
C17B—C18B1.447 (12)C2E—C3E1.430 (15)
C18B—C19B1.352 (12)C2E—H2EA0.9900
C18B—C20B1.481 (12)C2E—H2EB0.9900
C19B—H19B0.9500C3E—C4E1.392 (13)
C21B—C22B1.484 (14)C3E—H3EA0.9900
C21B—H21C0.9900C3E—H3EB0.9900
C21B—H21D0.9900C4E—C5E1.349 (12)
C22B—H22D0.9800C4E—H4EA0.9900
C22B—H22E0.9800C4E—H4EB0.9900
C22B—H22F0.9800C5E—C6E1.488 (14)
C1B—C2B1.535 (13)C5E—H5EA0.9900
C1B—H1D0.9800C5E—H5EB0.9900
C1B—H1E0.9800C6E—C7E1.451 (15)
C1B—H1F0.9800C6E—H6EA0.9900
C2B—C3B1.533 (8)C6E—H6EB0.9900
C2B—H2C0.9900C7E—H7EA0.9800
C2B—H2D0.9900C7E—H7EB0.9800
C3B—H3B1.0000C7E—H7EC0.9800
O1C—C17C1.240 (4)C1F—C2F1.475 (7)
O2C—C20C1.219 (5)C1F—H1FA0.9800
O3C—C20C1.335 (4)C1F—H1FB0.9800
O3C—C21C1.460 (4)C1F—H1FC0.9800
N1C—C19C1.340 (4)C2F—C3F1.418 (10)
N1C—C11C1.411 (3)C2F—H2FA0.9900
N1C—C10C1.483 (4)C2F—H2FB0.9900
C4C—C5C1.395 (4)C3F—C4F1.392 (8)
C4C—C9C1.400 (6)C3F—H3FA0.9900
C4C—C3C1.513 (4)C3F—H3FB0.9900
C5C—C6C1.395 (4)C4F—C5F1.312 (7)
C5C—H5C0.9500C4F—H4FA0.9900
C6C—C7C1.386 (5)C4F—H4FB0.9900
C6C—H6C0.9500C5F—C6F1.443 (8)
C7C—C8C1.397 (4)C5F—H5FA0.9900
C7C—H7C0.9500C5F—H5FB0.9900
C8C—C9C1.393 (5)C6F—C7F1.380 (9)
C8C—H8C0.9500C6F—H6FA0.9900
C9C—C10C1.499 (4)C6F—H6FB0.9900
C10C—H10E0.9900C7F—H7FA0.9800
C10C—H10F0.9900C7F—H7FB0.9800
C11C—C16C1.410 (4)C7F—H7FC0.9800
C20A—O3A—C21A114.7 (7)C16C—C15C—H15C119.9
C19A—N1A—C11A120.8 (5)C15C—C16C—C11C120.0 (4)
C19A—N1A—C10A116.9 (5)C15C—C16C—C17C117.0 (4)
C11A—N1A—C10A122.2 (5)C11C—C16C—C17C122.9 (4)
C9A—C4A—C5A118.2 (4)O1C—C17C—C18C125.0 (5)
C9A—C4A—C3A121.1 (4)O1C—C17C—C16C120.3 (5)
C5A—C4A—C3A120.6 (4)C18C—C17C—C16C114.8 (4)
C6A—C5A—C4A120.4 (4)C19C—C18C—C17C118.9 (4)
C6A—C5A—H5A119.8C19C—C18C—C20C115.4 (4)
C4A—C5A—H5A119.8C17C—C18C—C20C125.7 (5)
C7A—C6A—C5A120.8 (4)N1C—C19C—C18C125.4 (5)
C7A—C6A—H6A119.6N1C—C19C—H19C117.3
C5A—C6A—H6A119.6C18C—C19C—H19C117.3
C6A—C7A—C8A119.7 (5)O2C—C20C—O3C121.9 (5)
C6A—C7A—H7A120.2O2C—C20C—C18C124.0 (6)
C8A—C7A—H7A120.2O3C—C20C—C18C114.1 (5)
C7A—C8A—C9A119.5 (6)O3C—C21C—C22C107.4 (4)
C7A—C8A—H8A120.3O3C—C21C—H21E110.2
C9A—C8A—H8A120.3C22C—C21C—H21E110.2
C8A—C9A—C4A121.4 (5)O3C—C21C—H21F110.2
C8A—C9A—C10A119.0 (5)C22C—C21C—H21F110.2
C4A—C9A—C10A119.6 (5)H21E—C21C—H21F108.5
N1A—C10A—C9A110.6 (6)C21C—C22C—H22G109.5
N1A—C10A—H10A109.5C21C—C22C—H22H109.5
C9A—C10A—H10A109.5H22G—C22C—H22H109.5
N1A—C10A—H10B109.5C21C—C22C—H22I109.5
C9A—C10A—H10B109.5H22G—C22C—H22I109.5
H10A—C10A—H10B108.1H22H—C22C—H22I109.5
N1A—C11A—C16A117.1 (4)C2C—C1C—H1G109.5
N1A—C11A—C12A123.3 (5)C2C—C1C—H1H109.5
C16A—C11A—C12A119.6 (5)H1G—C1C—H1H109.5
C13A—C12A—C11A116.7 (5)C2C—C1C—H1I109.5
C13A—C12A—C3A114.9 (5)H1G—C1C—H1I109.5
C11A—C12A—C3A128.4 (4)H1H—C1C—H1I109.5
C12A—C13A—C14A123.4 (6)C1C—C2C—C3C112.8 (3)
C12A—C13A—H13A118.3C1C—C2C—H2E109.0
C14A—C13A—H13A118.3C3C—C2C—H2E109.0
C15A—C14A—C13A119.3 (7)C1C—C2C—H2F109.0
C15A—C14A—H14A120.3C3C—C2C—H2F109.0
C13A—C14A—H14A120.3H2E—C2C—H2F107.8
C14A—C15A—C16A119.9 (6)C4C—C3C—C12C115.3 (3)
C14A—C15A—H15A120.1C4C—C3C—C2C113.5 (2)
C16A—C15A—H15A120.1C12C—C3C—C2C113.1 (3)
C15A—C16A—C11A120.4 (5)C4C—C3C—H3C104.5
C15A—C16A—C17A116.9 (6)C12C—C3C—H3C104.5
C11A—C16A—C17A122.6 (5)C2C—C3C—H3C104.5
O1A—C17A—C18A125.3 (8)C20D—O3D—C21D117 (2)
O1A—C17A—C16A120.2 (8)C19D—N1D—C11D119.7 (15)
C18A—C17A—C16A114.4 (5)C19D—N1D—C10D115.8 (15)
C19A—C18A—C17A119.2 (5)C11D—N1D—C10D124.0 (14)
C19A—C18A—C20A115.1 (5)C5D—C4D—C9D117.2 (12)
C17A—C18A—C20A125.6 (5)C5D—C4D—C3D123.1 (11)
N1A—C19A—C18A125.1 (6)C9D—C4D—C3D119.0 (10)
N1A—C19A—H19A117.4C4D—C5D—C6D121.7 (12)
C18A—C19A—H19A117.4C4D—C5D—H5D119.1
O2A—C20A—O3A122.4 (6)C6D—C5D—H5D119.1
O2A—C20A—C18A123.0 (6)C7D—C6D—C5D121.1 (13)
O3A—C20A—C18A114.6 (6)C7D—C6D—H6D119.5
O3A—C21A—C22A107.5 (7)C5D—C6D—H6D119.5
O3A—C21A—H21A110.2C6D—C7D—C8D118.8 (12)
C22A—C21A—H21A110.2C6D—C7D—H7D120.6
O3A—C21A—H21B110.2C8D—C7D—H7D120.6
C22A—C21A—H21B110.2C7D—C8D—C9D119.9 (13)
H21A—C21A—H21B108.5C7D—C8D—H8D120.1
C21A—C22A—H22A109.5C9D—C8D—H8D120.1
C21A—C22A—H22B109.5C8D—C9D—C4D120.5 (13)
H22A—C22A—H22B109.5C8D—C9D—C10D123.7 (13)
C21A—C22A—H22C109.5C4D—C9D—C10D115.5 (13)
H22A—C22A—H22C109.5N1D—C10D—C9D111 (2)
H22B—C22A—H22C109.5N1D—C10D—H10G109.4
C2A—C1A—H1A109.5C9D—C10D—H10G109.4
C2A—C1A—H1B109.5N1D—C10D—H10H109.4
H1A—C1A—H1B109.5C9D—C10D—H10H109.4
C2A—C1A—H1C109.5H10G—C10D—H10H108.0
H1A—C1A—H1C109.5N1D—C11D—C16D118.0 (13)
H1B—C1A—H1C109.5N1D—C11D—C12D123.2 (13)
C1A—C2A—C3A113.2 (4)C16D—C11D—C12D118.5 (12)
C1A—C2A—H2A108.9C13D—C12D—C11D117.8 (12)
C3A—C2A—H2A108.9C13D—C12D—C3D118.2 (12)
C1A—C2A—H2B108.9C11D—C12D—C3D124.0 (11)
C3A—C2A—H2B108.9C12D—C13D—C14D124.2 (15)
H2A—C2A—H2B107.8C12D—C13D—H13D117.9
C4A—C3A—C12A116.3 (3)C14D—C13D—H13D117.9
C4A—C3A—C2A113.6 (3)C15D—C14D—C13D118.2 (15)
C12A—C3A—C2A112.3 (3)C15D—C14D—H14D120.9
C4A—C3A—H3A104.3C13D—C14D—H14D120.9
C12A—C3A—H3A104.3C14D—C15D—C16D120.6 (15)
C2A—C3A—H3A104.3C14D—C15D—H15D119.7
C20B—O3B—C21B114.8 (17)C16D—C15D—H15D119.7
C19B—N1B—C11B119.7 (13)C15D—C16D—C11D120.3 (14)
C19B—N1B—C10B118.0 (12)C15D—C16D—C17D116.3 (15)
C11B—N1B—C10B122.1 (12)C11D—C16D—C17D122.6 (14)
C5B—C4B—C9B118.3 (9)O1D—C17D—C18D125.0 (18)
C5B—C4B—C3B124.8 (9)O1D—C17D—C16D121.2 (18)
C9B—C4B—C3B116.9 (9)C18D—C17D—C16D113.8 (14)
C6B—C5B—C4B121.5 (10)C19D—C18D—C17D119.6 (15)
C6B—C5B—H5B119.3C19D—C18D—C20D114.3 (15)
C4B—C5B—H5B119.3C17D—C18D—C20D126.0 (15)
C5B—C6B—C7B121.1 (10)N1D—C19D—C18D125.6 (18)
C5B—C6B—H6B119.4N1D—C19D—H19D117.2
C7B—C6B—H6B119.4C18D—C19D—H19D117.2
C6B—C7B—C8B118.8 (11)O2D—C20D—O3D125 (2)
C6B—C7B—H7B120.6O2D—C20D—C18D120 (2)
C8B—C7B—H7B120.6O3D—C20D—C18D114.1 (18)
C7B—C8B—C9B120.4 (13)O3D—C21D—C22D107.3 (17)
C7B—C8B—H8B119.8O3D—C21D—H21G110.3
C9B—C8B—H8B119.8C22D—C21D—H21G110.3
C8B—C9B—C4B119.8 (12)O3D—C21D—H21H110.3
C8B—C9B—C10B122.9 (12)C22D—C21D—H21H110.3
C4B—C9B—C10B117.3 (11)H21G—C21D—H21H108.5
N1B—C10B—C9B113.2 (15)C21D—C22D—H22J109.5
N1B—C10B—H10C108.9C21D—C22D—H22K109.5
C9B—C10B—H10C108.9H22J—C22D—H22K109.5
N1B—C10B—H10D108.9C21D—C22D—H22L109.5
C9B—C10B—H10D108.9H22J—C22D—H22L109.5
H10C—C10B—H10D107.8H22K—C22D—H22L109.5
N1B—C11B—C16B116.3 (11)C2D—C1D—H1J109.5
N1B—C11B—C12B123.4 (12)C2D—C1D—H1K109.5
C16B—C11B—C12B120.2 (11)H1J—C1D—H1K109.5
C13B—C12B—C11B117.2 (11)C2D—C1D—H1L109.5
C13B—C12B—C3B117.6 (11)H1J—C1D—H1L109.5
C11B—C12B—C3B125.2 (10)H1K—C1D—H1L109.5
C12B—C13B—C14B123.0 (15)C3D—C2D—C1D109.3 (13)
C12B—C13B—H13B118.5C3D—C2D—H2G109.8
C14B—C13B—H13B118.5C1D—C2D—H2G109.8
C15B—C14B—C13B119.3 (16)C3D—C2D—H2H109.8
C15B—C14B—H14B120.4C1D—C2D—H2H109.8
C13B—C14B—H14B120.4H2G—C2D—H2H108.3
C14B—C15B—C16B120.6 (15)C2D—C3D—C4D115.2 (8)
C14B—C15B—H15B119.7C2D—C3D—C12D116.5 (9)
C16B—C15B—H15B119.7C4D—C3D—C12D107.3 (10)
C15B—C16B—C11B119.5 (13)C2D—C3D—H3D105.6
C15B—C16B—C17B116.9 (13)C4D—C3D—H3D105.6
C11B—C16B—C17B123.6 (13)C12D—C3D—H3D105.6
O1B—C17B—C18B125.1 (19)C2E—C1E—H1EA109.5
O1B—C17B—C16B120.7 (19)C2E—C1E—H1EB109.5
C18B—C17B—C16B114.0 (12)H1EA—C1E—H1EB109.5
C19B—C18B—C17B118.1 (12)C2E—C1E—H1EC109.5
C19B—C18B—C20B114.4 (13)H1EA—C1E—H1EC109.5
C17B—C18B—C20B127.5 (13)H1EB—C1E—H1EC109.5
N1B—C19B—C18B127.5 (14)C3E—C2E—C1E140.5 (15)
N1B—C19B—H19B116.2C3E—C2E—H2EA101.9
C18B—C19B—H19B116.2C1E—C2E—H2EA101.9
O2B—C20B—O3B123.3 (16)C3E—C2E—H2EB101.9
O2B—C20B—C18B122.5 (16)C1E—C2E—H2EB101.9
O3B—C20B—C18B114.2 (15)H2EA—C2E—H2EB104.7
O3B—C21B—C22B108.3 (18)C4E—C3E—C2E129.6 (19)
O3B—C21B—H21C110.0C4E—C3E—H3EA104.9
C22B—C21B—H21C110.0C2E—C3E—H3EA104.9
O3B—C21B—H21D110.0C4E—C3E—H3EB104.9
C22B—C21B—H21D110.0C2E—C3E—H3EB104.9
H21C—C21B—H21D108.4H3EA—C3E—H3EB105.8
C21B—C22B—H22D109.5C5E—C4E—C3E145.8 (17)
C21B—C22B—H22E109.5C5E—C4E—H4EA100.4
H22D—C22B—H22E109.5C3E—C4E—H4EA100.4
C21B—C22B—H22F109.5C5E—C4E—H4EB100.4
H22D—C22B—H22F109.5C3E—C4E—H4EB100.4
H22E—C22B—H22F109.5H4EA—C4E—H4EB104.3
C2B—C1B—H1D109.5C4E—C5E—C6E127.7 (15)
C2B—C1B—H1E109.5C4E—C5E—H5EA105.4
H1D—C1B—H1E109.5C6E—C5E—H5EA105.4
C2B—C1B—H1F109.5C4E—C5E—H5EB105.4
H1D—C1B—H1F109.5C6E—C5E—H5EB105.4
H1E—C1B—H1F109.5H5EA—C5E—H5EB106.0
C3B—C2B—C1B110.1 (10)C7E—C6E—C5E115.1 (15)
C3B—C2B—H2C109.6C7E—C6E—H6EA108.5
C1B—C2B—H2C109.6C5E—C6E—H6EA108.5
C3B—C2B—H2D109.6C7E—C6E—H6EB108.5
C1B—C2B—H2D109.6C5E—C6E—H6EB108.5
H2C—C2B—H2D108.2H6EA—C6E—H6EB107.5
C4B—C3B—C2B114.6 (7)C6E—C7E—H7EA109.5
C4B—C3B—C12B108.8 (8)C6E—C7E—H7EB109.5
C2B—C3B—C12B115.8 (7)H7EA—C7E—H7EB109.5
C4B—C3B—H3B105.5C6E—C7E—H7EC109.5
C2B—C3B—H3B105.5H7EA—C7E—H7EC109.5
C12B—C3B—H3B105.5H7EB—C7E—H7EC109.5
C20C—O3C—C21C114.3 (5)C2F—C1F—H1FA109.5
C19C—N1C—C11C120.7 (4)C2F—C1F—H1FB109.5
C19C—N1C—C10C117.6 (4)H1FA—C1F—H1FB109.5
C11C—N1C—C10C121.7 (4)C2F—C1F—H1FC109.5
C5C—C4C—C9C118.9 (3)H1FA—C1F—H1FC109.5
C5C—C4C—C3C120.3 (3)H1FB—C1F—H1FC109.5
C9C—C4C—C3C120.7 (3)C3F—C2F—C1F123.2 (7)
C4C—C5C—C6C120.4 (3)C3F—C2F—H2FA106.5
C4C—C5C—H5C119.8C1F—C2F—H2FA106.5
C6C—C5C—H5C119.8C3F—C2F—H2FB106.5
C7C—C6C—C5C120.3 (3)C1F—C2F—H2FB106.5
C7C—C6C—H6C119.8H2FA—C2F—H2FB106.5
C5C—C6C—H6C119.8C4F—C3F—C2F125.2 (11)
C6C—C7C—C8C120.0 (3)C4F—C3F—H3FA106.0
C6C—C7C—H7C120.0C2F—C3F—H3FA106.0
C8C—C7C—H7C120.0C4F—C3F—H3FB106.0
C9C—C8C—C7C119.6 (4)C2F—C3F—H3FB106.0
C9C—C8C—H8C120.2H3FA—C3F—H3FB106.3
C7C—C8C—H8C120.2C5F—C4F—C3F133.2 (7)
C8C—C9C—C4C120.8 (4)C5F—C4F—H4FA103.9
C8C—C9C—C10C119.5 (4)C3F—C4F—H4FA103.9
C4C—C9C—C10C119.6 (4)C5F—C4F—H4FB103.9
N1C—C10C—C9C110.5 (6)C3F—C4F—H4FB103.9
N1C—C10C—H10E109.6H4FA—C4F—H4FB105.4
C9C—C10C—H10E109.6C4F—C5F—C6F130.1 (6)
N1C—C10C—H10F109.6C4F—C5F—H5FA104.7
C9C—C10C—H10F109.6C6F—C5F—H5FA104.7
H10E—C10C—H10F108.1C4F—C5F—H5FB104.7
C16C—C11C—N1C116.7 (3)C6F—C5F—H5FB104.7
C16C—C11C—C12C119.9 (3)H5FA—C5F—H5FB105.7
N1C—C11C—C12C123.3 (3)C7F—C6F—C5F127.2 (6)
C13C—C12C—C11C116.4 (3)C7F—C6F—H6FA105.5
C13C—C12C—C3C115.0 (3)C5F—C6F—H6FA105.5
C11C—C12C—C3C128.5 (3)C7F—C6F—H6FB105.5
C14C—C13C—C12C123.8 (4)C5F—C6F—H6FB105.5
C14C—C13C—H13C118.1H6FA—C6F—H6FB106.1
C12C—C13C—H13C118.1C6F—C7F—H7FA109.5
C15C—C14C—C13C119.2 (4)C6F—C7F—H7FB109.5
C15C—C14C—H14C120.4H7FA—C7F—H7FB109.5
C13C—C14C—H14C120.4C6F—C7F—H7FC109.5
C14C—C15C—C16C120.2 (4)H7FA—C7F—H7FC109.5
C14C—C15C—H15C119.9H7FB—C7F—H7FC109.5
C9A—C4A—C5A—C6A1.2 (9)C6C—C7C—C8C—C9C0.7 (10)
C3A—C4A—C5A—C6A178.2 (4)C7C—C8C—C9C—C4C1.7 (16)
C4A—C5A—C6A—C7A0.3 (7)C7C—C8C—C9C—C10C177.8 (7)
C5A—C6A—C7A—C8A1.3 (8)C5C—C4C—C9C—C8C1.8 (15)
C6A—C7A—C8A—C9A0.9 (10)C3C—C4C—C9C—C8C178.9 (8)
C7A—C8A—C9A—C4A0.6 (15)C5C—C4C—C9C—C10C177.9 (7)
C7A—C8A—C9A—C10A179.7 (8)C3C—C4C—C9C—C10C5.1 (14)
C5A—C4A—C9A—C8A1.6 (14)C19C—N1C—C10C—C9C111.4 (9)
C3A—C4A—C9A—C8A178.6 (8)C11C—N1C—C10C—C9C70.9 (10)
C5A—C4A—C9A—C10A179.3 (7)C8C—C9C—C10C—N1C106.7 (12)
C3A—C4A—C9A—C10A2.4 (13)C4C—C9C—C10C—N1C69.4 (11)
C19A—N1A—C10A—C9A112.8 (8)C19C—N1C—C11C—C16C7.0 (17)
C11A—N1A—C10A—C9A71.3 (9)C10C—N1C—C11C—C16C170.5 (11)
C8A—C9A—C10A—N1A109.1 (10)C19C—N1C—C11C—C12C170.6 (10)
C4A—C9A—C10A—N1A70.0 (11)C10C—N1C—C11C—C12C11.8 (16)
C19A—N1A—C11A—C16A7.7 (15)C16C—C11C—C12C—C13C8.0 (15)
C10A—N1A—C11A—C16A168.0 (12)N1C—C11C—C12C—C13C174.5 (9)
C19A—N1A—C11A—C12A170.8 (9)C16C—C11C—C12C—C3C167.3 (10)
C10A—N1A—C11A—C12A13.5 (13)N1C—C11C—C12C—C3C10.3 (15)
N1A—C11A—C12A—C13A174.4 (8)C11C—C12C—C13C—C14C3.3 (10)
C16A—C11A—C12A—C13A7.2 (14)C3C—C12C—C13C—C14C172.6 (6)
N1A—C11A—C12A—C3A8.3 (12)C12C—C13C—C14C—C15C2.4 (10)
C16A—C11A—C12A—C3A170.1 (11)C13C—C14C—C15C—C16C3.4 (11)
C11A—C12A—C13A—C14A0.3 (14)C14C—C15C—C16C—C11C1.4 (18)
C3A—C12A—C13A—C14A177.4 (11)C14C—C15C—C16C—C17C179.2 (9)
C12A—C13A—C14A—C15A5.1 (19)N1C—C11C—C16C—C15C175.1 (12)
C13A—C14A—C15A—C16A4 (2)C12C—C11C—C16C—C15C7 (2)
C14A—C15A—C16A—C11A3 (2)N1C—C11C—C16C—C17C4 (2)
C14A—C15A—C16A—C17A175.7 (13)C12C—C11C—C16C—C17C173.4 (12)
N1A—C11A—C16A—C15A172.7 (14)C15C—C16C—C17C—O1C2.7 (18)
C12A—C11A—C16A—C15A9 (2)C11C—C16C—C17C—O1C176.7 (13)
N1A—C11A—C16A—C17A8 (2)C15C—C16C—C17C—C18C178.4 (16)
C12A—C11A—C16A—C17A170.1 (14)C11C—C16C—C17C—C18C2 (2)
C15A—C16A—C17A—O1A2 (3)O1C—C17C—C18C—C19C172.5 (17)
C11A—C16A—C17A—O1A179 (2)C16C—C17C—C18C—C19C6 (3)
C15A—C16A—C17A—C18A178.9 (15)O1C—C17C—C18C—C20C5 (3)
C11A—C16A—C17A—C18A2 (2)C16C—C17C—C18C—C20C176 (2)
O1A—C17A—C18A—C19A172 (2)C11C—N1C—C19C—C18C3 (2)
C16A—C17A—C18A—C19A4.9 (19)C10C—N1C—C19C—C18C174.6 (18)
O1A—C17A—C18A—C20A4 (3)C17C—C18C—C19C—N1C4 (3)
C16A—C17A—C18A—C20A178.6 (15)C20C—C18C—C19C—N1C178.3 (15)
C11A—N1A—C19A—C18A0.6 (16)C21C—O3C—C20C—O2C1 (2)
C10A—N1A—C19A—C18A175.4 (10)C21C—O3C—C20C—C18C179.2 (16)
C17A—C18A—C19A—N1A6.1 (18)C19C—C18C—C20C—O2C16 (3)
C20A—C18A—C19A—N1A177.1 (12)C17C—C18C—C20C—O2C161 (2)
C21A—O3A—C20A—O2A1 (2)C19C—C18C—C20C—O3C165 (2)
C21A—O3A—C20A—C18A179.9 (13)C17C—C18C—C20C—O3C17 (3)
C19A—C18A—C20A—O2A13 (2)C20C—O3C—C21C—C22C171.0 (12)
C17A—C18A—C20A—O2A163.9 (17)C5C—C4C—C3C—C12C124.4 (4)
C19A—C18A—C20A—O3A165.8 (13)C9C—C4C—C3C—C12C58.6 (8)
C17A—C18A—C20A—O3A18 (2)C5C—C4C—C3C—C2C102.8 (4)
C20A—O3A—C21A—C22A176.3 (15)C9C—C4C—C3C—C2C74.2 (8)
C9A—C4A—C3A—C12A55.9 (8)C13C—C12C—C3C—C4C142.7 (5)
C5A—C4A—C3A—C12A127.2 (4)C11C—C12C—C3C—C4C32.6 (8)
C9A—C4A—C3A—C2A76.8 (8)C13C—C12C—C3C—C2C84.3 (5)
C5A—C4A—C3A—C2A100.1 (4)C11C—C12C—C3C—C2C100.3 (7)
C13A—C12A—C3A—C4A144.9 (5)C1C—C2C—C3C—C4C57.1 (4)
C11A—C12A—C3A—C4A32.5 (7)C1C—C2C—C3C—C12C169.1 (4)
C13A—C12A—C3A—C2A81.9 (5)C9D—C4D—C5D—C6D8 (4)
C11A—C12A—C3A—C2A100.7 (6)C3D—C4D—C5D—C6D179.2 (15)
C1A—C2A—C3A—C4A56.6 (6)C4D—C5D—C6D—C7D2 (3)
C1A—C2A—C3A—C12A168.8 (5)C5D—C6D—C7D—C8D1 (3)
C9B—C4B—C5B—C6B3 (2)C6D—C7D—C8D—C9D1 (4)
C3B—C4B—C5B—C6B178.6 (11)C7D—C8D—C9D—C4D8 (6)
C4B—C5B—C6B—C7B0.6 (17)C7D—C8D—C9D—C10D180 (3)
C5B—C6B—C7B—C8B0.9 (19)C5D—C4D—C9D—C8D11 (6)
C6B—C7B—C8B—C9B0 (3)C3D—C4D—C9D—C8D178 (3)
C7B—C8B—C9B—C4B2 (4)C5D—C4D—C9D—C10D176 (3)
C7B—C8B—C9B—C10B178 (2)C3D—C4D—C9D—C10D5 (5)
C5B—C4B—C9B—C8B3 (4)C19D—N1D—C10D—C9D120 (4)
C3B—C4B—C9B—C8B178 (2)C11D—N1D—C10D—C9D53 (4)
C5B—C4B—C9B—C10B176.5 (17)C8D—C9D—C10D—N1D111 (5)
C3B—C4B—C9B—C10B2 (3)C4D—C9D—C10D—N1D76 (4)
C19B—N1B—C10B—C9B116 (2)C19D—N1D—C11D—C16D6 (7)
C11B—N1B—C10B—C9B60 (2)C10D—N1D—C11D—C16D178 (5)
C8B—C9B—C10B—N1B106 (3)C19D—N1D—C11D—C12D179 (4)
C4B—C9B—C10B—N1B73 (3)C10D—N1D—C11D—C12D9 (7)
C19B—N1B—C11B—C16B7 (4)N1D—C11D—C12D—C13D178 (4)
C10B—N1B—C11B—C16B178 (3)C16D—C11D—C12D—C13D5 (6)
C19B—N1B—C11B—C12B176 (2)N1D—C11D—C12D—C3D3 (6)
C10B—N1B—C11B—C12B0 (3)C16D—C11D—C12D—C3D176 (4)
N1B—C11B—C12B—C13B179 (2)C11D—C12D—C13D—C14D0 (4)
C16B—C11B—C12B—C13B1 (4)C3D—C12D—C13D—C14D180 (2)
N1B—C11B—C12B—C3B0 (3)C12D—C13D—C14D—C15D2 (4)
C16B—C11B—C12B—C3B178 (3)C13D—C14D—C15D—C16D0 (5)
C11B—C12B—C13B—C14B2 (3)C14D—C15D—C16D—C11D5 (7)
C3B—C12B—C13B—C14B179 (3)C14D—C15D—C16D—C17D175 (4)
C12B—C13B—C14B—C15B2 (5)N1D—C11D—C16D—C15D179 (5)
C13B—C14B—C15B—C16B0 (5)C12D—C11D—C16D—C15D7 (8)
C14B—C15B—C16B—C11B3 (6)N1D—C11D—C16D—C17D9 (8)
C14B—C15B—C16B—C17B179 (3)C12D—C11D—C16D—C17D177 (5)
N1B—C11B—C16B—C15B179 (4)C15D—C16D—C17D—O1D6 (7)
C12B—C11B—C16B—C15B4 (6)C11D—C16D—C17D—O1D176 (5)
N1B—C11B—C16B—C17B1 (5)C15D—C16D—C17D—C18D175 (6)
C12B—C11B—C16B—C17B179 (3)C11D—C16D—C17D—C18D4 (9)
C15B—C16B—C17B—O1B5 (7)O1D—C17D—C18D—C19D176 (7)
C11B—C16B—C17B—O1B178 (6)C16D—C17D—C18D—C19D4 (11)
C15B—C16B—C17B—C18B171 (4)O1D—C17D—C18D—C20D2 (12)
C11B—C16B—C17B—C18B6 (6)C16D—C17D—C18D—C20D179 (8)
O1B—C17B—C18B—C19B176 (6)C11D—N1D—C19D—C18D3 (9)
C16B—C17B—C18B—C19B9 (5)C10D—N1D—C19D—C18D170 (7)
O1B—C17B—C18B—C20B2 (7)C17D—C18D—C19D—N1D7 (13)
C16B—C17B—C18B—C20B173 (4)C20D—C18D—C19D—N1D175 (6)
C11B—N1B—C19B—C18B4 (4)C21D—O3D—C20D—O2D15 (10)
C10B—N1B—C19B—C18B180 (3)C21D—O3D—C20D—C18D179 (6)
C17B—C18B—C19B—N1B4 (5)C19D—C18D—C20D—O2D2 (12)
C20B—C18B—C19B—N1B177 (3)C17D—C18D—C20D—O2D180 (8)
C21B—O3B—C20B—O2B3 (6)C19D—C18D—C20D—O3D169 (8)
C21B—O3B—C20B—C18B178 (3)C17D—C18D—C20D—O3D13 (12)
C19B—C18B—C20B—O2B14 (5)C20D—O3D—C21D—C22D178 (5)
C17B—C18B—C20B—O2B164 (4)C1D—C2D—C3D—C4D62.5 (17)
C19B—C18B—C20B—O3B166 (3)C1D—C2D—C3D—C12D170.5 (15)
C17B—C18B—C20B—O3B16 (5)C5D—C4D—C3D—C2D29.7 (18)
C20B—O3B—C21B—C22B179 (4)C9D—C4D—C3D—C2D160 (3)
C5B—C4B—C3B—C2B23.3 (15)C5D—C4D—C3D—C12D101.8 (16)
C9B—C4B—C3B—C2B157.9 (18)C9D—C4D—C3D—C12D69 (3)
C5B—C4B—C3B—C12B108.2 (12)C13D—C12D—C3D—C2D10 (2)
C9B—C4B—C3B—C12B71 (2)C11D—C12D—C3D—C2D171 (3)
C1B—C2B—C3B—C4B61.3 (14)C13D—C12D—C3D—C4D121 (2)
C1B—C2B—C3B—C12B170.7 (12)C11D—C12D—C3D—C4D58 (3)
C13B—C12B—C3B—C4B124.3 (13)C1E—C2E—C3E—C4E131 (2)
C11B—C12B—C3B—C4B56.7 (17)C2E—C3E—C4E—C5E127 (3)
C13B—C12B—C3B—C2B6.5 (15)C3E—C4E—C5E—C6E129 (3)
C11B—C12B—C3B—C2B172.5 (16)C4E—C5E—C6E—C7E30 (3)
C9C—C4C—C5C—C6C0.8 (9)C1F—C2F—C3F—C4F177.2 (8)
C3C—C4C—C5C—C6C177.9 (4)C2F—C3F—C4F—C5F157.8 (9)
C4C—C5C—C6C—C7C0.2 (6)C3F—C4F—C5F—C6F162.4 (10)
C5C—C6C—C7C—C8C0.3 (7)C4F—C5F—C6F—C7F136.4 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C19A—H19A···O2A0.952.392.752 (17)103
C19C—H19C···O2C0.952.422.779 (11)102
C10A—H10A···O1C0.992.263.245 (11)171
C15C—H15C···O2A0.952.433.155 (13)133
C10C—H10F···O1Ai0.992.353.325 (18)168
C15A—H15A···O2Cii0.952.473.218 (11)136
C2A—H2B···O2Ciii0.992.393.337 (10)161
C10A—H10B···O2Ciii0.992.563.481 (12)156
C2C—H2E···O2Aiv0.992.553.493 (17)159
C6C—H6C···Cg1v0.952.653.561 (7)160
Symmetry codes: (i) x, y, z+1; (ii) x, y, z1; (iii) x+2, y, z+1; (iv) x+2, y+1, z+1; (v) x+1, y+1, z+1.
 

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