Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618015152/lg3226sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618015152/lg3226Isup2.hkl | |
Chemical Markup Language (CML) file https://doi.org/10.1107/S2053229618015152/lg3226Isup3.cml |
CCDC reference: 1875575
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).
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) Å3 | 0.41 × 0.20 × 0.09 mm |
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 on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.155 | H-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 parameters | Δρmax = 0.69 e Å−3 |
2653 restraints | Δρmin = −0.59 e Å−3 |
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 |
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) |
U11 | U22 | U33 | U12 | U13 | U23 | |
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) |
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) |
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···O1Ai | 0.99 | 2.35 | 3.325 (18) | 168 |
C15A—H15A···O2Cii | 0.95 | 2.47 | 3.218 (11) | 136 |
C2A—H2B···O2Ciii | 0.99 | 2.39 | 3.337 (10) | 161 |
C10A—H10B···O2Ciii | 0.99 | 2.56 | 3.481 (12) | 156 |
C2C—H2E···O2Aiv | 0.99 | 2.55 | 3.493 (17) | 159 |
C6C—H6C···Cg1v | 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. |
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