Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615013145/fa3372sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229615013145/fa3372Isup2.hkl |
CCDC reference: 1405179
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Bruker, 2003); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).
[K(C6H14O3)3](C20H12) | F(000) = 746 |
Mr = 693.91 | Dx = 1.244 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.5274 (8) Å | Cell parameters from 5340 reflections |
b = 15.4463 (13) Å | θ = 2.2–24.7° |
c = 12.7366 (11) Å | µ = 0.20 mm−1 |
β = 98.731 (1)° | T = 100 K |
V = 1852.6 (3) Å3 | Plate, black |
Z = 2 | 0.18 × 0.08 × 0.04 mm |
Bruker SMART APEX CCD area-detector diffractometer | 5599 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.033 |
0.30° ω scans | θmax = 28.3°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Bruker, 2003) | h = −12→12 |
Tmin = 0.837, Tmax = 1 | k = −20→20 |
16228 measured reflections | l = −16→16 |
8319 independent reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.067 | H-atom parameters constrained |
wR(F2) = 0.177 | w = 1/[σ2(Fo2) + (0.087P)2 + 0.4677P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max < 0.001 |
8319 reflections | Δρmax = 0.46 e Å−3 |
515 parameters | Δρmin = −0.34 e Å−3 |
326 restraints | Absolute structure: Flack x determined using 2042 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.01 (8) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
K1 | 0.63006 (8) | 0.39880 (5) | 0.68407 (6) | 0.0376 (2) | |
C1 | 1.2701 (4) | 0.3280 (3) | 0.1432 (3) | 0.0432 (9) | |
H1 | 1.3504 | 0.3041 | 0.1177 | 0.052* | |
C2 | 1.1792 (4) | 0.2728 (3) | 0.1886 (3) | 0.0455 (9) | |
H2 | 1.2012 | 0.2128 | 0.1938 | 0.055* | |
C3 | 1.0532 (4) | 0.3034 (3) | 0.2277 (3) | 0.0417 (9) | |
C4 | 0.9258 (5) | 0.2579 (3) | 0.2429 (4) | 0.0599 (13) | |
H4 | 0.9288 | 0.1973 | 0.2557 | 0.072* | |
C5 | 0.7956 (5) | 0.3035 (3) | 0.2387 (4) | 0.0548 (11) | |
H5 | 0.7110 | 0.2713 | 0.2401 | 0.066* | |
C6 | 0.7860 (4) | 0.3947 (3) | 0.2323 (3) | 0.0443 (9) | |
C7 | 0.6596 (4) | 0.4489 (3) | 0.1948 (4) | 0.0558 (12) | |
H7A | 0.6107 | 0.4229 | 0.1280 | 0.067* | |
H7B | 0.5942 | 0.4441 | 0.2479 | 0.067* | |
C8 | 0.6793 (5) | 0.5414 (4) | 0.1748 (4) | 0.0675 (14) | |
H8A | 0.6051 | 0.5585 | 0.1153 | 0.081* | |
H8B | 0.6595 | 0.5733 | 0.2383 | 0.081* | |
C9 | 0.8156 (4) | 0.5731 (3) | 0.1497 (3) | 0.0469 (10) | |
C10 | 0.8501 (5) | 0.6362 (3) | 0.0782 (4) | 0.0516 (11) | |
H10 | 0.7786 | 0.6760 | 0.0490 | 0.062* | |
C11 | 0.9864 (5) | 0.6431 (3) | 0.0477 (4) | 0.0537 (11) | |
H11 | 1.0042 | 0.6885 | 0.0012 | 0.064* | |
C12 | 1.0963 (4) | 0.5846 (3) | 0.0842 (3) | 0.0438 (9) | |
C13 | 1.2236 (4) | 0.5610 (3) | 0.0432 (3) | 0.0492 (10) | |
H13 | 1.2618 | 0.6012 | −0.0014 | 0.059* | |
C14 | 1.2939 (4) | 0.4827 (3) | 0.0654 (3) | 0.0453 (10) | |
H14 | 1.3764 | 0.4711 | 0.0342 | 0.054* | |
C15 | 1.2457 (4) | 0.4188 (3) | 0.1339 (3) | 0.0404 (10) | |
C16 | 1.1341 (4) | 0.4482 (2) | 0.1862 (3) | 0.0341 (8) | |
C17 | 1.0442 (3) | 0.3925 (3) | 0.2324 (3) | 0.0359 (8) | |
C18 | 0.9152 (4) | 0.4387 (3) | 0.2367 (3) | 0.0412 (9) | |
C19 | 0.9288 (4) | 0.5210 (3) | 0.1949 (3) | 0.0396 (9) | |
C20 | 1.0649 (4) | 0.5272 (2) | 0.1627 (3) | 0.0387 (9) | |
O1 | 0.7798 (3) | 0.5223 (2) | 0.5734 (3) | 0.0611 (8) | |
O2 | 0.8447 (3) | 0.3430 (2) | 0.5659 (3) | 0.0617 (8) | |
O3 | 0.7117 (4) | 0.2206 (2) | 0.6725 (3) | 0.0715 (10) | |
C21 | 0.7164 (6) | 0.6034 (4) | 0.5475 (5) | 0.0737 (15) | |
H21A | 0.6778 | 0.6263 | 0.6090 | 0.111* | |
H21B | 0.6395 | 0.5968 | 0.4876 | 0.111* | |
H21C | 0.7877 | 0.6436 | 0.5279 | 0.111* | |
C22 | 0.8373 (7) | 0.4858 (3) | 0.4888 (4) | 0.0693 (14) | |
H22A | 0.8990 | 0.5289 | 0.4607 | 0.083* | |
H22B | 0.7595 | 0.4707 | 0.4310 | 0.083* | |
C23 | 0.9209 (5) | 0.4074 (4) | 0.5217 (5) | 0.0779 (16) | |
H23A | 0.9572 | 0.3831 | 0.4590 | 0.093* | |
H23B | 1.0040 | 0.4240 | 0.5743 | 0.093* | |
C24 | 0.9132 (6) | 0.2751 (4) | 0.6097 (6) | 0.0829 (18) | |
H24A | 0.9706 | 0.2943 | 0.6771 | 0.099* | |
H24B | 0.9806 | 0.2563 | 0.5622 | 0.099* | |
C25 | 0.8351 (5) | 0.2020 (3) | 0.6324 (5) | 0.0660 (14) | |
H25A | 0.8105 | 0.1678 | 0.5664 | 0.079* | |
H25B | 0.8963 | 0.1654 | 0.6843 | 0.079* | |
C26 | 0.6253 (6) | 0.1516 (4) | 0.6907 (4) | 0.0697 (14) | |
H26A | 0.5419 | 0.1733 | 0.7189 | 0.105* | |
H26B | 0.6784 | 0.1119 | 0.7421 | 0.105* | |
H26C | 0.5946 | 0.1208 | 0.6238 | 0.105* | |
O4 | 0.8862 (6) | 0.4349 (5) | 0.8253 (4) | 0.0605 (14) | 0.70 |
O5 | 0.6621 (6) | 0.3536 (3) | 0.9046 (5) | 0.0545 (12) | 0.70 |
O6 | 0.4139 (6) | 0.3011 (4) | 0.7618 (4) | 0.0519 (14) | 0.70 |
C27 | 0.981 (2) | 0.5023 (9) | 0.8150 (8) | 0.078 (3) | 0.70 |
H27A | 0.9701 | 0.5205 | 0.7405 | 0.117* | 0.70 |
H27B | 1.0780 | 0.4824 | 0.8381 | 0.117* | 0.70 |
H27C | 0.9598 | 0.5513 | 0.8590 | 0.117* | 0.70 |
C28 | 0.8991 (8) | 0.4068 (5) | 0.9336 (5) | 0.0562 (14) | 0.70 |
H28A | 0.8738 | 0.4550 | 0.9784 | 0.067* | 0.70 |
H28B | 0.9987 | 0.3901 | 0.9592 | 0.067* | 0.70 |
C29 | 0.8036 (8) | 0.3314 (5) | 0.9427 (5) | 0.0625 (14) | 0.70 |
H29A | 0.8327 | 0.2821 | 0.9013 | 0.075* | 0.70 |
H29B | 0.8119 | 0.3134 | 1.0180 | 0.075* | 0.70 |
C30 | 0.5658 (11) | 0.2938 (5) | 0.9314 (6) | 0.0651 (16) | 0.70 |
H30A | 0.5651 | 0.2950 | 1.0091 | 0.078* | 0.70 |
H30B | 0.5933 | 0.2349 | 0.9116 | 0.078* | 0.70 |
C31 | 0.4164 (9) | 0.3161 (6) | 0.8720 (6) | 0.0651 (16) | 0.70 |
H31A | 0.3441 | 0.2797 | 0.8988 | 0.078* | 0.70 |
H31B | 0.3942 | 0.3776 | 0.8842 | 0.078* | 0.70 |
C32 | 0.2775 (7) | 0.2923 (6) | 0.7078 (7) | 0.064 (2) | 0.70 |
H32A | 0.2812 | 0.2821 | 0.6323 | 0.096* | 0.70 |
H32B | 0.2237 | 0.3454 | 0.7158 | 0.096* | 0.70 |
H32C | 0.2309 | 0.2432 | 0.7369 | 0.096* | 0.70 |
O4X | 0.9198 (16) | 0.4319 (10) | 0.7939 (9) | 0.063 (3) | 0.30 |
O5X | 0.7037 (12) | 0.3780 (9) | 0.9181 (12) | 0.059 (2) | 0.30 |
O6X | 0.4492 (15) | 0.3169 (11) | 0.7945 (10) | 0.055 (3) | 0.30 |
C27X | 0.977 (5) | 0.5122 (19) | 0.786 (2) | 0.075 (5) | 0.30 |
H27D | 0.9456 | 0.5357 | 0.7147 | 0.112* | 0.30 |
H27E | 1.0812 | 0.5079 | 0.7979 | 0.112* | 0.30 |
H27F | 0.9467 | 0.5507 | 0.8392 | 0.112* | 0.30 |
C28X | 0.9469 (16) | 0.3830 (11) | 0.8841 (11) | 0.059 (2) | 0.30 |
H28C | 1.0433 | 0.3982 | 0.9200 | 0.071* | 0.30 |
H28D | 0.9497 | 0.3216 | 0.8623 | 0.071* | 0.30 |
C29X | 0.8508 (15) | 0.3892 (16) | 0.9627 (11) | 0.055 (2) | 0.30 |
H29C | 0.8773 | 0.3446 | 1.0179 | 0.066* | 0.30 |
H29D | 0.8629 | 0.4466 | 0.9975 | 0.066* | 0.30 |
C30X | 0.664 (2) | 0.2945 (11) | 0.9330 (14) | 0.063 (2) | 0.30 |
H30C | 0.6927 | 0.2773 | 1.0080 | 0.075* | 0.30 |
H30D | 0.7097 | 0.2549 | 0.8873 | 0.075* | 0.30 |
C31X | 0.496 (2) | 0.2904 (14) | 0.9023 (12) | 0.059 (2) | 0.30 |
H31C | 0.4636 | 0.2304 | 0.9120 | 0.070* | 0.30 |
H31D | 0.4520 | 0.3283 | 0.9509 | 0.070* | 0.30 |
C32X | 0.3063 (17) | 0.3147 (13) | 0.7691 (14) | 0.060 (3) | 0.30 |
H32D | 0.2790 | 0.3326 | 0.6950 | 0.091* | 0.30 |
H32E | 0.2639 | 0.3543 | 0.8157 | 0.091* | 0.30 |
H32F | 0.2724 | 0.2557 | 0.7784 | 0.091* | 0.30 |
O7 | 0.4973 (4) | 0.5355 (3) | 0.7858 (3) | 0.0920 (14) | |
O8 | 0.3742 (4) | 0.5004 (3) | 0.5814 (3) | 0.0816 (12) | |
O9 | 0.4653 (3) | 0.3545 (2) | 0.4845 (2) | 0.0672 (10) | |
C33 | 0.5811 (5) | 0.5675 (3) | 0.8780 (4) | 0.0584 (12) | |
H33A | 0.6573 | 0.5262 | 0.9022 | 0.088* | |
H33B | 0.5218 | 0.5753 | 0.9339 | 0.088* | |
H33C | 0.6224 | 0.6232 | 0.8624 | 0.088* | |
C34 | 0.3904 (6) | 0.5809 (4) | 0.7414 (5) | 0.090 (2) | |
H34A | 0.4272 | 0.6384 | 0.7247 | 0.108* | |
H34B | 0.3270 | 0.5902 | 0.7951 | 0.108* | |
C35 | 0.3055 (5) | 0.5499 (4) | 0.6480 (3) | 0.0580 (12) | |
H35A | 0.2272 | 0.5151 | 0.6692 | 0.070* | |
H35B | 0.2622 | 0.6003 | 0.6074 | 0.070* | |
C36 | 0.3013 (5) | 0.4680 (3) | 0.4912 (3) | 0.0532 (11) | |
H36A | 0.2653 | 0.5171 | 0.4448 | 0.064* | |
H36B | 0.2177 | 0.4365 | 0.5094 | 0.064* | |
C37 | 0.3768 (7) | 0.4110 (4) | 0.4315 (4) | 0.0839 (18) | |
H37A | 0.3061 | 0.3782 | 0.3819 | 0.101* | |
H37B | 0.4317 | 0.4470 | 0.3877 | 0.101* | |
C38 | 0.5271 (5) | 0.2934 (3) | 0.4248 (3) | 0.0513 (11) | |
H38A | 0.5899 | 0.2556 | 0.4726 | 0.077* | |
H38B | 0.5823 | 0.3232 | 0.3768 | 0.077* | |
H38C | 0.4525 | 0.2587 | 0.3832 | 0.077* |
U11 | U22 | U33 | U12 | U13 | U23 | |
K1 | 0.0347 (4) | 0.0460 (5) | 0.0321 (4) | 0.0026 (4) | 0.0048 (3) | −0.0001 (4) |
C1 | 0.034 (2) | 0.058 (3) | 0.039 (2) | 0.0066 (18) | 0.0072 (16) | −0.0098 (19) |
C2 | 0.039 (2) | 0.048 (2) | 0.047 (2) | 0.0066 (19) | −0.0003 (17) | −0.0054 (19) |
C3 | 0.043 (2) | 0.043 (2) | 0.038 (2) | −0.0003 (17) | 0.0053 (17) | −0.0020 (17) |
C4 | 0.061 (3) | 0.044 (3) | 0.080 (3) | −0.006 (2) | 0.028 (3) | −0.002 (2) |
C5 | 0.050 (3) | 0.058 (3) | 0.060 (3) | −0.007 (2) | 0.023 (2) | −0.002 (2) |
C6 | 0.0399 (19) | 0.054 (2) | 0.042 (2) | −0.002 (2) | 0.0156 (15) | −0.007 (2) |
C7 | 0.039 (2) | 0.073 (3) | 0.058 (3) | −0.003 (2) | 0.015 (2) | −0.022 (2) |
C8 | 0.048 (3) | 0.098 (4) | 0.058 (3) | 0.022 (3) | 0.012 (2) | 0.003 (3) |
C9 | 0.049 (2) | 0.055 (3) | 0.036 (2) | 0.0088 (19) | 0.0048 (17) | −0.0135 (19) |
C10 | 0.065 (3) | 0.038 (2) | 0.050 (3) | 0.013 (2) | 0.004 (2) | −0.0070 (19) |
C11 | 0.060 (3) | 0.045 (3) | 0.053 (3) | −0.001 (2) | 0.001 (2) | 0.000 (2) |
C12 | 0.052 (2) | 0.039 (2) | 0.039 (2) | −0.0065 (18) | 0.0022 (18) | −0.0011 (17) |
C13 | 0.050 (2) | 0.058 (3) | 0.040 (2) | −0.012 (2) | 0.0047 (18) | −0.001 (2) |
C14 | 0.032 (2) | 0.068 (3) | 0.036 (2) | −0.0119 (19) | 0.0061 (16) | −0.0093 (19) |
C15 | 0.0273 (17) | 0.059 (3) | 0.0327 (19) | −0.0051 (16) | −0.0016 (14) | −0.0084 (17) |
C16 | 0.0298 (18) | 0.041 (2) | 0.0290 (18) | −0.0045 (16) | −0.0024 (14) | −0.0059 (16) |
C17 | 0.0351 (17) | 0.043 (2) | 0.0299 (17) | −0.0030 (18) | 0.0072 (13) | −0.0047 (18) |
C18 | 0.042 (2) | 0.046 (2) | 0.036 (2) | 0.0006 (17) | 0.0104 (17) | −0.0091 (17) |
C19 | 0.043 (2) | 0.044 (2) | 0.033 (2) | −0.0030 (17) | 0.0077 (16) | −0.0115 (17) |
C20 | 0.042 (2) | 0.039 (2) | 0.033 (2) | −0.0073 (17) | −0.0012 (16) | −0.0098 (16) |
O1 | 0.065 (2) | 0.058 (2) | 0.066 (2) | 0.0013 (16) | 0.0254 (17) | 0.0035 (16) |
O2 | 0.067 (2) | 0.062 (2) | 0.061 (2) | −0.0035 (17) | 0.0248 (16) | −0.0049 (17) |
O3 | 0.061 (2) | 0.065 (2) | 0.093 (3) | 0.0060 (17) | 0.0236 (19) | 0.0158 (19) |
C21 | 0.075 (4) | 0.068 (3) | 0.081 (4) | 0.005 (3) | 0.019 (3) | 0.016 (3) |
C22 | 0.099 (4) | 0.066 (3) | 0.047 (3) | −0.004 (3) | 0.025 (3) | 0.001 (2) |
C23 | 0.057 (3) | 0.094 (4) | 0.090 (4) | 0.004 (3) | 0.035 (3) | 0.013 (4) |
C24 | 0.056 (3) | 0.082 (4) | 0.113 (5) | 0.018 (3) | 0.020 (3) | 0.030 (4) |
C25 | 0.060 (3) | 0.052 (3) | 0.089 (4) | 0.019 (2) | 0.024 (3) | 0.003 (3) |
C26 | 0.072 (3) | 0.066 (3) | 0.072 (4) | −0.005 (3) | 0.013 (3) | −0.010 (3) |
O4 | 0.044 (3) | 0.109 (3) | 0.029 (3) | −0.004 (2) | 0.0046 (19) | −0.020 (2) |
O5 | 0.073 (3) | 0.047 (3) | 0.043 (2) | −0.010 (2) | 0.005 (2) | 0.002 (2) |
O6 | 0.050 (3) | 0.064 (3) | 0.043 (3) | −0.012 (2) | 0.013 (2) | −0.006 (2) |
C27 | 0.067 (5) | 0.132 (7) | 0.034 (5) | −0.023 (5) | 0.003 (5) | −0.014 (4) |
C28 | 0.053 (3) | 0.080 (4) | 0.031 (3) | 0.015 (3) | −0.010 (3) | −0.015 (3) |
C29 | 0.078 (3) | 0.060 (3) | 0.048 (3) | 0.020 (3) | 0.002 (3) | −0.007 (3) |
C30 | 0.092 (4) | 0.059 (3) | 0.044 (3) | −0.017 (4) | 0.009 (3) | 0.002 (3) |
C31 | 0.076 (3) | 0.074 (4) | 0.049 (3) | −0.028 (3) | 0.022 (3) | −0.008 (3) |
C32 | 0.046 (3) | 0.088 (6) | 0.058 (4) | 0.001 (3) | 0.004 (3) | 0.021 (4) |
O4X | 0.063 (6) | 0.092 (5) | 0.033 (5) | −0.010 (5) | 0.006 (4) | −0.011 (5) |
O5X | 0.060 (4) | 0.066 (5) | 0.047 (4) | −0.004 (4) | 0.002 (4) | 0.009 (4) |
O6X | 0.064 (5) | 0.066 (5) | 0.040 (5) | −0.011 (4) | 0.019 (4) | 0.008 (5) |
C27X | 0.048 (8) | 0.112 (8) | 0.065 (11) | −0.024 (7) | 0.012 (10) | 0.007 (7) |
C28X | 0.056 (4) | 0.084 (5) | 0.037 (5) | 0.002 (5) | 0.003 (4) | −0.012 (4) |
C29X | 0.056 (4) | 0.072 (5) | 0.035 (4) | 0.007 (4) | 0.002 (4) | −0.001 (5) |
C30X | 0.078 (4) | 0.059 (4) | 0.050 (4) | −0.001 (4) | 0.007 (4) | 0.006 (4) |
C31X | 0.076 (5) | 0.060 (5) | 0.042 (5) | −0.013 (5) | 0.016 (4) | 0.007 (4) |
C32X | 0.062 (5) | 0.070 (8) | 0.052 (7) | −0.026 (7) | 0.019 (5) | 0.019 (7) |
O7 | 0.075 (2) | 0.118 (3) | 0.074 (2) | 0.053 (2) | −0.016 (2) | −0.043 (2) |
O8 | 0.066 (2) | 0.105 (3) | 0.066 (2) | 0.040 (2) | −0.0148 (18) | −0.035 (2) |
O9 | 0.0580 (19) | 0.090 (2) | 0.0468 (17) | 0.0339 (18) | −0.0131 (14) | −0.0183 (17) |
C33 | 0.057 (3) | 0.063 (3) | 0.056 (3) | 0.001 (2) | 0.012 (2) | −0.013 (2) |
C34 | 0.081 (4) | 0.092 (4) | 0.092 (4) | 0.036 (3) | −0.002 (3) | −0.044 (4) |
C35 | 0.048 (3) | 0.079 (3) | 0.049 (3) | 0.022 (2) | 0.014 (2) | 0.011 (2) |
C36 | 0.048 (2) | 0.067 (3) | 0.044 (2) | 0.014 (2) | 0.005 (2) | 0.011 (2) |
C37 | 0.102 (4) | 0.086 (4) | 0.051 (3) | 0.036 (4) | −0.029 (3) | −0.014 (3) |
C38 | 0.051 (2) | 0.056 (3) | 0.044 (2) | 0.005 (2) | −0.0015 (19) | −0.005 (2) |
K1—O6X | 2.698 (14) | C26—H26B | 0.9800 |
K1—O6 | 2.849 (6) | C26—H26C | 0.9800 |
K1—O2 | 2.850 (3) | O4—C27 | 1.395 (11) |
K1—O4 | 2.858 (6) | O4—C28 | 1.432 (8) |
K1—O9 | 2.860 (3) | O5—C30 | 1.381 (10) |
K1—O5 | 2.865 (6) | O5—C29 | 1.404 (9) |
K1—O7 | 2.869 (3) | O6—C32 | 1.382 (8) |
K1—O3 | 2.871 (4) | O6—C31 | 1.419 (9) |
K1—O1 | 2.876 (3) | C27—H27A | 0.9800 |
K1—O4X | 2.944 (15) | C27—H27B | 0.9800 |
K1—O5X | 2.974 (15) | C27—H27C | 0.9800 |
K1—O8 | 3.025 (3) | C28—C29 | 1.493 (11) |
C1—C2 | 1.401 (6) | C28—H28A | 0.9900 |
C1—C15 | 1.423 (6) | C28—H28B | 0.9900 |
C1—H1 | 0.9500 | C29—H29A | 0.9900 |
C2—C3 | 1.447 (6) | C29—H29B | 0.9900 |
C2—H2 | 0.9500 | C30—C31 | 1.546 (12) |
C3—C17 | 1.382 (6) | C30—H30A | 0.9900 |
C3—C4 | 1.441 (6) | C30—H30B | 0.9900 |
C4—C5 | 1.421 (6) | C31—H31A | 0.9900 |
C4—H4 | 0.9500 | C31—H31B | 0.9900 |
C5—C6 | 1.413 (6) | C32—H32A | 0.9800 |
C5—H5 | 0.9500 | C32—H32B | 0.9800 |
C6—C18 | 1.400 (5) | C32—H32C | 0.9800 |
C6—C7 | 1.484 (6) | O4X—C27X | 1.368 (16) |
C7—C8 | 1.469 (8) | O4X—C28X | 1.366 (15) |
C7—H7A | 0.9900 | O5X—C30X | 1.364 (16) |
C7—H7B | 0.9900 | O5X—C29X | 1.440 (15) |
C8—C9 | 1.467 (7) | O6X—C32X | 1.351 (16) |
C8—H8A | 0.9900 | O6X—C31X | 1.438 (16) |
C8—H8B | 0.9900 | C27X—H27D | 0.9800 |
C9—C19 | 1.398 (6) | C27X—H27E | 0.9800 |
C9—C10 | 1.407 (6) | C27X—H27F | 0.9800 |
C10—C11 | 1.414 (7) | C28X—C29X | 1.458 (14) |
C10—H10 | 0.9500 | C28X—H28C | 0.9900 |
C11—C12 | 1.407 (6) | C28X—H28D | 0.9900 |
C11—H11 | 0.9500 | C29X—H29C | 0.9900 |
C12—C20 | 1.403 (5) | C29X—H29D | 0.9900 |
C12—C13 | 1.438 (6) | C30X—C31X | 1.590 (18) |
C13—C14 | 1.390 (6) | C30X—H30C | 0.9900 |
C13—H13 | 0.9500 | C30X—H30D | 0.9900 |
C14—C15 | 1.438 (6) | C31X—H31C | 0.9900 |
C14—H14 | 0.9500 | C31X—H31D | 0.9900 |
C15—C16 | 1.412 (5) | C32X—H32D | 0.9800 |
C16—C20 | 1.397 (6) | C32X—H32E | 0.9800 |
C16—C17 | 1.405 (5) | C32X—H32F | 0.9800 |
C17—C18 | 1.430 (5) | O7—C34 | 1.294 (6) |
C18—C19 | 1.391 (6) | O7—C33 | 1.406 (6) |
C19—C20 | 1.422 (5) | O8—C36 | 1.346 (6) |
O1—C22 | 1.400 (6) | O8—C35 | 1.379 (5) |
O1—C21 | 1.409 (6) | O9—C37 | 1.325 (6) |
O2—C24 | 1.314 (6) | O9—C38 | 1.397 (5) |
O2—C23 | 1.399 (6) | C33—H33A | 0.9800 |
O3—C25 | 1.381 (6) | C33—H33B | 0.9800 |
O3—C26 | 1.387 (6) | C33—H33C | 0.9800 |
C21—H21A | 0.9800 | C34—C35 | 1.416 (7) |
C21—H21B | 0.9800 | C34—H34A | 0.9900 |
C21—H21C | 0.9800 | C34—H34B | 0.9900 |
C22—C23 | 1.474 (8) | C35—H35A | 0.9900 |
C22—H22A | 0.9900 | C35—H35B | 0.9900 |
C22—H22B | 0.9900 | C36—C37 | 1.427 (7) |
C23—H23A | 0.9900 | C36—H36A | 0.9900 |
C23—H23B | 0.9900 | C36—H36B | 0.9900 |
C24—C25 | 1.406 (8) | C37—H37A | 0.9900 |
C24—H24A | 0.9900 | C37—H37B | 0.9900 |
C24—H24B | 0.9900 | C38—H38A | 0.9800 |
C25—H25A | 0.9900 | C38—H38B | 0.9800 |
C25—H25B | 0.9900 | C38—H38C | 0.9800 |
C26—H26A | 0.9800 | ||
O6X—K1—O6 | 11.0 (3) | O2—C23—H23B | 108.8 |
O6X—K1—O2 | 134.4 (4) | C22—C23—H23B | 108.8 |
O6—K1—O2 | 129.63 (15) | H23A—C23—H23B | 107.6 |
O6X—K1—O4 | 108.4 (3) | O2—C24—C25 | 119.0 (5) |
O6—K1—O4 | 118.52 (16) | O2—C24—H24A | 107.6 |
O2—K1—O4 | 77.22 (12) | C25—C24—H24A | 107.6 |
O6X—K1—O9 | 92.5 (3) | O2—C24—H24B | 107.6 |
O6—K1—O9 | 81.61 (13) | C25—C24—H24B | 107.6 |
O2—K1—O9 | 78.44 (9) | H24A—C24—H24B | 107.0 |
O4—K1—O9 | 155.09 (12) | O3—C25—C24 | 114.6 (4) |
O6X—K1—O5 | 49.9 (3) | O3—C25—H25A | 108.6 |
O6—K1—O5 | 60.34 (15) | C24—C25—H25A | 108.6 |
O2—K1—O5 | 117.75 (14) | O3—C25—H25B | 108.6 |
O4—K1—O5 | 58.45 (15) | C24—C25—H25B | 108.6 |
O9—K1—O5 | 140.82 (13) | H25A—C25—H25B | 107.6 |
O6X—K1—O7 | 75.5 (4) | O3—C26—H26A | 109.5 |
O6—K1—O7 | 80.89 (17) | O3—C26—H26B | 109.5 |
O2—K1—O7 | 149.48 (13) | H26A—C26—H26B | 109.5 |
O4—K1—O7 | 87.99 (14) | O3—C26—H26C | 109.5 |
O9—K1—O7 | 110.92 (10) | H26A—C26—H26C | 109.5 |
O5—K1—O7 | 74.07 (15) | H26B—C26—H26C | 109.5 |
O6X—K1—O3 | 77.1 (4) | C27—O4—C28 | 110.7 (6) |
O6—K1—O3 | 74.06 (15) | C27—O4—K1 | 125.9 (6) |
O2—K1—O3 | 57.41 (10) | C28—O4—K1 | 119.2 (4) |
O4—K1—O3 | 90.42 (16) | C30—O5—C29 | 113.0 (6) |
O9—K1—O3 | 80.88 (10) | C30—O5—K1 | 115.5 (4) |
O5—K1—O3 | 80.04 (14) | C29—O5—K1 | 110.6 (4) |
O7—K1—O3 | 150.50 (13) | C32—O6—C31 | 112.4 (6) |
O6X—K1—O1 | 165.9 (4) | C32—O6—K1 | 123.6 (4) |
O6—K1—O1 | 163.78 (14) | C31—O6—K1 | 110.6 (4) |
O2—K1—O1 | 59.51 (10) | O4—C27—H27A | 109.5 |
O4—K1—O1 | 74.90 (14) | O4—C27—H27B | 109.5 |
O9—K1—O1 | 88.25 (11) | H27A—C27—H27B | 109.5 |
O5—K1—O1 | 130.92 (13) | O4—C27—H27C | 109.5 |
O7—K1—O1 | 91.06 (13) | H27A—C27—H27C | 109.5 |
O3—K1—O1 | 116.91 (10) | H27B—C27—H27C | 109.5 |
O6X—K1—O4X | 117.4 (3) | O4—C28—C29 | 110.3 (5) |
O6—K1—O4X | 127.0 (3) | O4—C28—H28A | 109.6 |
O2—K1—O4X | 66.8 (3) | C29—C28—H28A | 109.6 |
O4—K1—O4X | 10.8 (2) | O4—C28—H28B | 109.6 |
O9—K1—O4X | 144.3 (3) | C29—C28—H28B | 109.6 |
O5—K1—O4X | 67.9 (2) | H28A—C28—H28B | 108.1 |
O7—K1—O4X | 95.9 (3) | O5—C29—C28 | 110.4 (6) |
O3—K1—O4X | 87.1 (3) | O5—C29—H29A | 109.6 |
O1—K1—O4X | 67.6 (3) | C28—C29—H29A | 109.6 |
O6X—K1—O5X | 60.0 (3) | O5—C29—H29B | 109.6 |
O6—K1—O5X | 70.6 (2) | C28—C29—H29B | 109.6 |
O2—K1—O5X | 114.7 (3) | H29A—C29—H29B | 108.1 |
O4—K1—O5X | 48.8 (2) | O5—C30—C31 | 109.0 (6) |
O9—K1—O5X | 151.5 (2) | O5—C30—H30A | 109.9 |
O5—K1—O5X | 10.7 (2) | C31—C30—H30A | 109.9 |
O7—K1—O5X | 71.4 (3) | O5—C30—H30B | 109.9 |
O3—K1—O5X | 85.6 (3) | C31—C30—H30B | 109.9 |
O1—K1—O5X | 120.2 (2) | H30A—C30—H30B | 108.3 |
O4X—K1—O5X | 58.7 (3) | O6—C31—C30 | 108.9 (6) |
O6X—K1—O8 | 86.1 (3) | O6—C31—H31A | 109.9 |
O6—K1—O8 | 81.24 (16) | C30—C31—H31A | 109.9 |
O2—K1—O8 | 121.62 (10) | O6—C31—H31B | 109.9 |
O4—K1—O8 | 136.56 (16) | C30—C31—H31B | 109.9 |
O9—K1—O8 | 56.09 (9) | H31A—C31—H31B | 108.3 |
O5—K1—O8 | 120.62 (14) | O6—C32—H32A | 109.5 |
O7—K1—O8 | 55.39 (10) | O6—C32—H32B | 109.5 |
O3—K1—O8 | 133.01 (11) | H32A—C32—H32B | 109.5 |
O1—K1—O8 | 82.60 (11) | O6—C32—H32C | 109.5 |
O4X—K1—O8 | 138.7 (3) | H32A—C32—H32C | 109.5 |
O5X—K1—O8 | 122.8 (3) | H32B—C32—H32C | 109.5 |
C2—C1—C15 | 122.1 (4) | C27X—O4X—C28X | 122.5 (16) |
C2—C1—H1 | 119.0 | C27X—O4X—K1 | 118.7 (19) |
C15—C1—H1 | 119.0 | C28X—O4X—K1 | 110.3 (9) |
C1—C2—C3 | 122.7 (4) | C30X—O5X—C29X | 109.4 (15) |
C1—C2—H2 | 118.6 | C30X—O5X—K1 | 102.3 (10) |
C3—C2—H2 | 118.6 | C29X—O5X—K1 | 116.7 (9) |
C17—C3—C4 | 114.9 (4) | C32X—O6X—C31X | 112.1 (13) |
C17—C3—C2 | 113.6 (4) | C32X—O6X—K1 | 126.0 (10) |
C4—C3—C2 | 130.3 (4) | C31X—O6X—K1 | 120.1 (9) |
C5—C4—C3 | 120.1 (4) | O4X—C27X—H27D | 109.5 |
C5—C4—H4 | 119.9 | O4X—C27X—H27E | 109.5 |
C3—C4—H4 | 119.9 | H27D—C27X—H27E | 109.5 |
C6—C5—C4 | 123.1 (4) | O4X—C27X—H27F | 109.5 |
C6—C5—H5 | 118.5 | H27D—C27X—H27F | 109.5 |
C4—C5—H5 | 118.5 | H27E—C27X—H27F | 109.5 |
C18—C6—C5 | 115.6 (4) | O4X—C28X—C29X | 118.9 (14) |
C18—C6—C7 | 113.9 (4) | O4X—C28X—H28C | 107.6 |
C5—C6—C7 | 128.5 (4) | C29X—C28X—H28C | 107.6 |
C8—C7—C6 | 119.0 (4) | O4X—C28X—H28D | 107.6 |
C8—C7—H7A | 107.6 | C29X—C28X—H28D | 107.6 |
C6—C7—H7A | 107.6 | H28C—C28X—H28D | 107.0 |
C8—C7—H7B | 107.6 | O5X—C29X—C28X | 113.3 (13) |
C6—C7—H7B | 107.6 | O5X—C29X—H29C | 108.9 |
H7A—C7—H7B | 107.0 | C28X—C29X—H29C | 108.9 |
C9—C8—C7 | 120.2 (4) | O5X—C29X—H29D | 108.9 |
C9—C8—H8A | 107.3 | C28X—C29X—H29D | 108.9 |
C7—C8—H8A | 107.3 | H29C—C29X—H29D | 107.7 |
C9—C8—H8B | 107.3 | O5X—C30X—C31X | 107.1 (14) |
C7—C8—H8B | 107.3 | O5X—C30X—H30C | 110.3 |
H8A—C8—H8B | 106.9 | C31X—C30X—H30C | 110.3 |
C19—C9—C10 | 115.1 (4) | O5X—C30X—H30D | 110.3 |
C19—C9—C8 | 111.8 (4) | C31X—C30X—H30D | 110.3 |
C10—C9—C8 | 132.3 (4) | H30C—C30X—H30D | 108.5 |
C9—C10—C11 | 123.0 (4) | O6X—C31X—C30X | 112.2 (12) |
C9—C10—H10 | 118.5 | O6X—C31X—H31C | 109.2 |
C11—C10—H10 | 118.5 | C30X—C31X—H31C | 109.2 |
C12—C11—C10 | 122.0 (4) | O6X—C31X—H31D | 109.2 |
C12—C11—H11 | 119.0 | C30X—C31X—H31D | 109.2 |
C10—C11—H11 | 119.0 | H31C—C31X—H31D | 107.9 |
C20—C12—C11 | 114.4 (4) | O6X—C32X—H32D | 109.5 |
C20—C12—C13 | 112.4 (4) | O6X—C32X—H32E | 109.5 |
C11—C12—C13 | 132.0 (4) | H32D—C32X—H32E | 109.5 |
C14—C13—C12 | 123.6 (4) | O6X—C32X—H32F | 109.5 |
C14—C13—H13 | 118.2 | H32D—C32X—H32F | 109.5 |
C12—C13—H13 | 118.2 | H32E—C32X—H32F | 109.5 |
C13—C14—C15 | 122.2 (4) | C34—O7—C33 | 119.0 (4) |
C13—C14—H14 | 118.9 | C34—O7—K1 | 125.0 (3) |
C15—C14—H14 | 118.9 | C33—O7—K1 | 113.8 (3) |
C16—C15—C1 | 113.7 (4) | C36—O8—C35 | 120.0 (4) |
C16—C15—C14 | 113.4 (4) | C36—O8—K1 | 117.0 (3) |
C1—C15—C14 | 131.6 (4) | C35—O8—K1 | 116.6 (3) |
C20—C16—C17 | 109.0 (3) | C37—O9—C38 | 117.1 (4) |
C20—C16—C15 | 123.0 (4) | C37—O9—K1 | 121.1 (3) |
C17—C16—C15 | 123.5 (4) | C38—O9—K1 | 115.2 (2) |
C3—C17—C16 | 123.1 (3) | O7—C33—H33A | 109.5 |
C3—C17—C18 | 124.0 (4) | O7—C33—H33B | 109.5 |
C16—C17—C18 | 107.1 (4) | H33A—C33—H33B | 109.5 |
C19—C18—C6 | 124.1 (4) | O7—C33—H33C | 109.5 |
C19—C18—C17 | 108.1 (3) | H33A—C33—H33C | 109.5 |
C6—C18—C17 | 120.8 (4) | H33B—C33—H33C | 109.5 |
C18—C19—C9 | 124.9 (4) | O7—C34—C35 | 119.7 (5) |
C18—C19—C20 | 108.3 (3) | O7—C34—H34A | 107.4 |
C9—C19—C20 | 121.6 (4) | C35—C34—H34A | 107.4 |
C16—C20—C12 | 124.0 (4) | O7—C34—H34B | 107.4 |
C16—C20—C19 | 107.5 (3) | C35—C34—H34B | 107.4 |
C12—C20—C19 | 123.4 (4) | H34A—C34—H34B | 106.9 |
C22—O1—C21 | 112.5 (4) | O8—C35—C34 | 116.1 (4) |
C22—O1—K1 | 113.0 (3) | O8—C35—H35A | 108.3 |
C21—O1—K1 | 118.5 (3) | C34—C35—H35A | 108.3 |
C24—O2—C23 | 118.9 (4) | O8—C35—H35B | 108.3 |
C24—O2—K1 | 111.5 (3) | C34—C35—H35B | 108.3 |
C23—O2—K1 | 117.1 (3) | H35A—C35—H35B | 107.4 |
C25—O3—C26 | 117.5 (4) | O8—C36—C37 | 116.6 (4) |
C25—O3—K1 | 118.1 (3) | O8—C36—H36A | 108.1 |
C26—O3—K1 | 123.8 (3) | C37—C36—H36A | 108.1 |
O1—C21—H21A | 109.5 | O8—C36—H36B | 108.1 |
O1—C21—H21B | 109.5 | C37—C36—H36B | 108.1 |
H21A—C21—H21B | 109.5 | H36A—C36—H36B | 107.3 |
O1—C21—H21C | 109.5 | O9—C37—C36 | 117.8 (4) |
H21A—C21—H21C | 109.5 | O9—C37—H37A | 107.8 |
H21B—C21—H21C | 109.5 | C36—C37—H37A | 107.8 |
O1—C22—C23 | 111.7 (4) | O9—C37—H37B | 107.8 |
O1—C22—H22A | 109.3 | C36—C37—H37B | 107.8 |
C23—C22—H22A | 109.3 | H37A—C37—H37B | 107.2 |
O1—C22—H22B | 109.3 | O9—C38—H38A | 109.5 |
C23—C22—H22B | 109.3 | O9—C38—H38B | 109.5 |
H22A—C22—H22B | 107.9 | H38A—C38—H38B | 109.5 |
O2—C23—C22 | 114.0 (4) | O9—C38—H38C | 109.5 |
O2—C23—H23A | 108.8 | H38A—C38—H38C | 109.5 |
C22—C23—H23A | 108.8 | H38B—C38—H38C | 109.5 |
C15—C1—C2—C3 | 1.0 (6) | O6X—K1—O6—C32 | 145 (3) |
C1—C2—C3—C17 | −10.1 (6) | O2—K1—O6—C32 | −94.5 (6) |
C1—C2—C3—C4 | 156.5 (5) | O4—K1—O6—C32 | 168.4 (6) |
C17—C3—C4—C5 | 13.2 (6) | O9—K1—O6—C32 | −27.2 (6) |
C2—C3—C4—C5 | −153.3 (5) | O5—K1—O6—C32 | 162.5 (7) |
C3—C4—C5—C6 | −7.6 (7) | O7—K1—O6—C32 | 85.7 (6) |
C4—C5—C6—C18 | −3.6 (6) | O3—K1—O6—C32 | −110.0 (6) |
C4—C5—C6—C7 | 159.2 (4) | O1—K1—O6—C32 | 24.7 (9) |
C18—C6—C7—C8 | −4.8 (6) | O4X—K1—O6—C32 | 176.4 (7) |
C5—C6—C7—C8 | −167.8 (4) | O5X—K1—O6—C32 | 159.1 (7) |
C6—C7—C8—C9 | 24.6 (6) | O8—K1—O6—C32 | 29.6 (6) |
C7—C8—C9—C19 | −28.1 (6) | O6X—K1—O6—C31 | 8 (2) |
C7—C8—C9—C10 | 140.9 (5) | O2—K1—O6—C31 | 127.7 (5) |
C19—C9—C10—C11 | 4.3 (6) | O4—K1—O6—C31 | 30.7 (6) |
C8—C9—C10—C11 | −164.5 (5) | O9—K1—O6—C31 | −164.9 (6) |
C9—C10—C11—C12 | 2.5 (7) | O5—K1—O6—C31 | 24.8 (5) |
C10—C11—C12—C20 | −7.9 (6) | O7—K1—O6—C31 | −52.0 (6) |
C10—C11—C12—C13 | 158.4 (4) | O3—K1—O6—C31 | 112.3 (6) |
C20—C12—C13—C14 | 10.3 (5) | O1—K1—O6—C31 | −113.0 (6) |
C11—C12—C13—C14 | −156.2 (4) | O4X—K1—O6—C31 | 38.6 (7) |
C12—C13—C14—C15 | −1.4 (6) | O5X—K1—O6—C31 | 21.3 (6) |
C2—C1—C15—C16 | 7.5 (5) | O8—K1—O6—C31 | −108.1 (6) |
C2—C1—C15—C14 | −158.5 (4) | C27—O4—C28—C29 | −176.8 (10) |
C13—C14—C15—C16 | −7.9 (5) | K1—O4—C28—C29 | 24.7 (8) |
C13—C14—C15—C1 | 158.2 (4) | C30—O5—C29—C28 | −166.9 (6) |
C1—C15—C16—C20 | −160.6 (3) | K1—O5—C29—C28 | 61.9 (6) |
C14—C15—C16—C20 | 8.0 (5) | O4—C28—C29—O5 | −58.1 (8) |
C1—C15—C16—C17 | −7.1 (5) | C29—O5—C30—C31 | −171.4 (6) |
C14—C15—C16—C17 | 161.6 (3) | K1—O5—C30—C31 | −42.6 (8) |
C4—C3—C17—C16 | −158.0 (4) | C32—O6—C31—C30 | 160.5 (7) |
C2—C3—C17—C16 | 10.8 (5) | K1—O6—C31—C30 | −56.7 (7) |
C4—C3—C17—C18 | −8.5 (6) | O5—C30—C31—O6 | 68.4 (8) |
C2—C3—C17—C18 | 160.3 (4) | O6X—K1—O4X—C27X | −134 (2) |
C20—C16—C17—C3 | 154.3 (3) | O6—K1—O4X—C27X | −140.1 (19) |
C15—C16—C17—C3 | −2.4 (6) | O2—K1—O4X—C27X | 96.8 (19) |
C20—C16—C17—C18 | 0.4 (4) | O4—K1—O4X—C27X | −100 (3) |
C15—C16—C17—C18 | −156.3 (3) | O9—K1—O4X—C27X | 82 (2) |
C5—C6—C18—C19 | 155.7 (4) | O5—K1—O4X—C27X | −127 (2) |
C7—C6—C18—C19 | −9.7 (5) | O7—K1—O4X—C27X | −57.0 (19) |
C5—C6—C18—C17 | 8.6 (5) | O3—K1—O4X—C27X | 152.4 (19) |
C7—C6—C18—C17 | −156.7 (4) | O1—K1—O4X—C27X | 31.6 (19) |
C3—C17—C18—C19 | −154.3 (4) | O5X—K1—O4X—C27X | −121 (2) |
C16—C17—C18—C19 | −0.7 (4) | O8—K1—O4X—C27X | −15 (2) |
C3—C17—C18—C6 | −2.5 (6) | O6X—K1—O4X—C28X | 15.1 (12) |
C16—C17—C18—C6 | 151.1 (3) | O6—K1—O4X—C28X | 8.8 (12) |
C6—C18—C19—C9 | 4.7 (6) | O2—K1—O4X—C28X | −114.3 (11) |
C17—C18—C19—C9 | 155.3 (4) | O4—K1—O4X—C28X | 49.2 (18) |
C6—C18—C19—C20 | −149.9 (4) | O9—K1—O4X—C28X | −128.6 (9) |
C17—C18—C19—C20 | 0.7 (4) | O5—K1—O4X—C28X | 21.7 (10) |
C10—C9—C19—C18 | −156.8 (4) | O7—K1—O4X—C28X | 91.9 (11) |
C8—C9—C19—C18 | 14.3 (6) | O3—K1—O4X—C28X | −58.7 (11) |
C10—C9—C19—C20 | −5.3 (5) | O1—K1—O4X—C28X | −179.5 (11) |
C8—C9—C19—C20 | 165.8 (4) | O5X—K1—O4X—C28X | 27.9 (10) |
C17—C16—C20—C12 | −155.5 (3) | O8—K1—O4X—C28X | 133.5 (10) |
C15—C16—C20—C12 | 1.3 (5) | O6X—K1—O5X—C30X | 42.8 (11) |
C17—C16—C20—C19 | 0.0 (4) | O6—K1—O5X—C30X | 39.8 (10) |
C15—C16—C20—C19 | 156.9 (3) | O2—K1—O5X—C30X | −85.8 (10) |
C11—C12—C20—C16 | 158.7 (4) | O4—K1—O5X—C30X | −129.3 (12) |
C13—C12—C20—C16 | −10.3 (5) | O9—K1—O5X—C30X | 26.8 (14) |
C11—C12—C20—C19 | 6.9 (5) | O5—K1—O5X—C30X | 23.4 (17) |
C13—C12—C20—C19 | −162.1 (4) | O7—K1—O5X—C30X | 126.4 (10) |
C18—C19—C20—C16 | −0.4 (4) | O3—K1—O5X—C30X | −34.9 (10) |
C9—C19—C20—C16 | −156.1 (3) | O1—K1—O5X—C30X | −153.6 (9) |
C18—C19—C20—C12 | 155.3 (4) | O4X—K1—O5X—C30X | −124.1 (12) |
C9—C19—C20—C12 | −0.4 (6) | O8—K1—O5X—C30X | 105.0 (10) |
O6X—K1—O1—C22 | −147.1 (11) | O6X—K1—O5X—C29X | 162.2 (15) |
O6—K1—O1—C22 | −105.0 (6) | O6—K1—O5X—C29X | 159.2 (14) |
O2—K1—O1—C22 | 23.7 (3) | O2—K1—O5X—C29X | 33.6 (14) |
O4—K1—O1—C22 | 107.6 (4) | O4—K1—O5X—C29X | −9.9 (12) |
O9—K1—O1—C22 | −53.9 (3) | O9—K1—O5X—C29X | 146.2 (12) |
O5—K1—O1—C22 | 125.6 (4) | O5—K1—O5X—C29X | 143 (3) |
O7—K1—O1—C22 | −164.8 (3) | O7—K1—O5X—C29X | −114.2 (14) |
O3—K1—O1—C22 | 25.0 (4) | O3—K1—O5X—C29X | 84.5 (14) |
O4X—K1—O1—C22 | 99.2 (5) | O1—K1—O5X—C29X | −34.2 (15) |
O5X—K1—O1—C22 | 126.3 (5) | O4X—K1—O5X—C29X | −4.7 (13) |
O8—K1—O1—C22 | −109.9 (3) | O8—K1—O5X—C29X | −135.6 (13) |
O6X—K1—O1—C21 | −12.3 (12) | O6—K1—O6X—C32X | −45 (2) |
O6—K1—O1—C21 | 29.8 (7) | O2—K1—O6X—C32X | −113.8 (15) |
O2—K1—O1—C21 | 158.5 (4) | O4—K1—O6X—C32X | 156.3 (15) |
O4—K1—O1—C21 | −117.7 (4) | O9—K1—O6X—C32X | −37.6 (16) |
O9—K1—O1—C21 | 80.9 (4) | O5—K1—O6X—C32X | 154.6 (18) |
O5—K1—O1—C21 | −99.7 (4) | O7—K1—O6X—C32X | 73.4 (16) |
O7—K1—O1—C21 | −30.0 (4) | O3—K1—O6X—C32X | −117.6 (16) |
O3—K1—O1—C21 | 159.7 (3) | O1—K1—O6X—C32X | 55 (2) |
O4X—K1—O1—C21 | −126.0 (5) | O4X—K1—O6X—C32X | 162.6 (15) |
O5X—K1—O1—C21 | −99.0 (5) | O5X—K1—O6X—C32X | 150.0 (17) |
O8—K1—O1—C21 | 24.9 (4) | O8—K1—O6X—C32X | 18.2 (15) |
O6X—K1—O2—C24 | −36.1 (6) | O6—K1—O6X—C31X | 152 (4) |
O6—K1—O2—C24 | −49.4 (4) | O2—K1—O6X—C31X | 82.9 (16) |
O4—K1—O2—C24 | 67.2 (4) | O4—K1—O6X—C31X | −7.0 (16) |
O9—K1—O2—C24 | −118.1 (4) | O9—K1—O6X—C31X | 159.1 (15) |
O5—K1—O2—C24 | 23.7 (4) | O5—K1—O6X—C31X | −8.7 (13) |
O7—K1—O2—C24 | 130.1 (4) | O7—K1—O6X—C31X | −89.9 (15) |
O3—K1—O2—C24 | −31.7 (4) | O3—K1—O6X—C31X | 79.1 (15) |
O1—K1—O2—C24 | 147.0 (4) | O1—K1—O6X—C31X | −108.2 (16) |
O4X—K1—O2—C24 | 70.3 (5) | O4X—K1—O6X—C31X | −0.7 (17) |
O5X—K1—O2—C24 | 35.2 (5) | O5X—K1—O6X—C31X | −13.3 (14) |
O8—K1—O2—C24 | −155.5 (4) | O8—K1—O6X—C31X | −145.1 (15) |
O6X—K1—O2—C23 | −178.0 (5) | C27X—O4X—C28X—C29X | 93 (3) |
O6—K1—O2—C23 | 168.7 (3) | K1—O4X—C28X—C29X | −54.9 (17) |
O4—K1—O2—C23 | −74.7 (4) | C30X—O5X—C29X—C28X | 98 (2) |
O9—K1—O2—C23 | 100.0 (3) | K1—O5X—C29X—C28X | −18 (2) |
O5—K1—O2—C23 | −118.1 (3) | O4X—C28X—C29X—O5X | 51 (2) |
O7—K1—O2—C23 | −11.8 (4) | C29X—O5X—C30X—C31X | 169.6 (13) |
O3—K1—O2—C23 | −173.5 (4) | K1—O5X—C30X—C31X | −66.0 (13) |
O1—K1—O2—C23 | 5.2 (3) | C32X—O6X—C31X—C30X | −179.0 (16) |
O4X—K1—O2—C23 | −71.5 (4) | K1—O6X—C31X—C30X | −14 (2) |
O5X—K1—O2—C23 | −106.7 (4) | O5X—C30X—C31X—O6X | 59 (2) |
O8—K1—O2—C23 | 62.6 (4) | O6X—K1—O7—C34 | −97.4 (6) |
O6X—K1—O3—C25 | −170.1 (5) | O6—K1—O7—C34 | −87.7 (6) |
O6—K1—O3—C25 | 179.0 (4) | O2—K1—O7—C34 | 92.7 (6) |
O2—K1—O3—C25 | 13.2 (4) | O4—K1—O7—C34 | 153.0 (6) |
O4—K1—O3—C25 | −61.3 (4) | O9—K1—O7—C34 | −10.3 (6) |
O9—K1—O3—C25 | 95.2 (4) | O5—K1—O7—C34 | −149.3 (6) |
O5—K1—O3—C25 | −119.1 (4) | O3—K1—O7—C34 | −119.7 (6) |
O7—K1—O3—C25 | −148.0 (4) | O1—K1—O7—C34 | 78.2 (6) |
O1—K1—O3—C25 | 11.9 (4) | O4X—K1—O7—C34 | 145.7 (6) |
O4X—K1—O3—C25 | −51.1 (4) | O5X—K1—O7—C34 | −160.1 (6) |
O5X—K1—O3—C25 | −109.9 (4) | O8—K1—O7—C34 | −2.1 (5) |
O8—K1—O3—C25 | 117.9 (4) | O6X—K1—O7—C33 | 100.2 (5) |
O6X—K1—O3—C26 | 19.3 (4) | O6—K1—O7—C33 | 109.9 (4) |
O6—K1—O3—C26 | 8.4 (4) | O2—K1—O7—C33 | −69.7 (4) |
O2—K1—O3—C26 | −157.5 (4) | O4—K1—O7—C33 | −9.4 (4) |
O4—K1—O3—C26 | 128.0 (4) | O9—K1—O7—C33 | −172.8 (3) |
O9—K1—O3—C26 | −75.4 (4) | O5—K1—O7—C33 | 48.3 (4) |
O5—K1—O3—C26 | 70.2 (4) | O3—K1—O7—C33 | 77.9 (4) |
O7—K1—O3—C26 | 41.4 (5) | O1—K1—O7—C33 | −84.2 (4) |
O1—K1—O3—C26 | −158.7 (4) | O4X—K1—O7—C33 | −16.7 (4) |
O4X—K1—O3—C26 | 138.3 (4) | O5X—K1—O7—C33 | 37.4 (4) |
O5X—K1—O3—C26 | 79.4 (4) | O8—K1—O7—C33 | −164.5 (4) |
O8—K1—O3—C26 | −52.7 (4) | O6X—K1—O8—C36 | −90.9 (5) |
C21—O1—C22—C23 | 171.8 (5) | O6—K1—O8—C36 | −81.0 (4) |
K1—O1—C22—C23 | −50.7 (5) | O2—K1—O8—C36 | 50.5 (4) |
C24—O2—C23—C22 | −171.7 (5) | O4—K1—O8—C36 | 156.3 (3) |
K1—O2—C23—C22 | −32.8 (6) | O9—K1—O8—C36 | 4.8 (3) |
O1—C22—C23—O2 | 57.0 (7) | O5—K1—O8—C36 | −128.7 (3) |
C23—O2—C24—C25 | −165.8 (5) | O7—K1—O8—C36 | −165.9 (4) |
K1—O2—C24—C25 | 53.1 (7) | O3—K1—O8—C36 | −22.6 (4) |
C26—O3—C25—C24 | 176.3 (5) | O1—K1—O8—C36 | 97.6 (4) |
K1—O3—C25—C24 | 5.0 (7) | O4X—K1—O8—C36 | 140.6 (5) |
O2—C24—C25—O3 | −40.4 (8) | O5X—K1—O8—C36 | −141.0 (4) |
O6X—K1—O4—C27 | −153.2 (11) | O6X—K1—O8—C35 | 61.1 (5) |
O6—K1—O4—C27 | −157.7 (10) | O6—K1—O8—C35 | 71.0 (4) |
O2—K1—O4—C27 | 73.9 (10) | O2—K1—O8—C35 | −157.4 (3) |
O9—K1—O4—C27 | 61.4 (11) | O4—K1—O8—C35 | −51.6 (4) |
O5—K1—O4—C27 | −151.7 (10) | O9—K1—O8—C35 | 156.8 (4) |
O7—K1—O4—C27 | −79.2 (10) | O5—K1—O8—C35 | 23.3 (4) |
O3—K1—O4—C27 | 130.2 (10) | O7—K1—O8—C35 | −13.9 (3) |
O1—K1—O4—C27 | 12.4 (10) | O3—K1—O8—C35 | 129.4 (3) |
O4X—K1—O4—C27 | 58 (2) | O1—K1—O8—C35 | −110.4 (4) |
O5X—K1—O4—C27 | −146.0 (11) | O4X—K1—O8—C35 | −67.4 (5) |
O8—K1—O4—C27 | −49.0 (10) | O5X—K1—O8—C35 | 11.0 (5) |
O6X—K1—O4—C28 | 1.7 (7) | O6X—K1—O9—C37 | 99.7 (6) |
O6—K1—O4—C28 | −2.8 (6) | O6—K1—O9—C37 | 101.2 (4) |
O2—K1—O4—C28 | −131.2 (6) | O2—K1—O9—C37 | −125.3 (4) |
O9—K1—O4—C28 | −143.7 (5) | O4—K1—O9—C37 | −112.9 (5) |
O5—K1—O4—C28 | 3.2 (5) | O5—K1—O9—C37 | 114.6 (5) |
O7—K1—O4—C28 | 75.7 (5) | O7—K1—O9—C37 | 24.3 (5) |
O3—K1—O4—C28 | −74.8 (5) | O3—K1—O9—C37 | 176.3 (4) |
O1—K1—O4—C28 | 167.4 (6) | O1—K1—O9—C37 | −66.1 (4) |
O4X—K1—O4—C28 | −147 (2) | O4X—K1—O9—C37 | −111.9 (7) |
O5X—K1—O4—C28 | 9.0 (6) | O5X—K1—O9—C37 | 113.6 (8) |
O8—K1—O4—C28 | 106.0 (6) | O8—K1—O9—C37 | 16.1 (4) |
O6X—K1—O5—C30 | 15.3 (7) | O6X—K1—O9—C38 | −109.6 (5) |
O6—K1—O5—C30 | 11.1 (6) | O6—K1—O9—C38 | −108.2 (3) |
O2—K1—O5—C30 | −110.9 (6) | O2—K1—O9—C38 | 25.3 (3) |
O4—K1—O5—C30 | −162.9 (6) | O4—K1—O9—C38 | 37.7 (5) |
O9—K1—O5—C30 | −4.2 (7) | O5—K1—O9—C38 | −94.8 (4) |
O7—K1—O5—C30 | 99.5 (6) | O7—K1—O9—C38 | 174.9 (3) |
O3—K1—O5—C30 | −66.2 (6) | O3—K1—O9—C38 | −33.1 (3) |
O1—K1—O5—C30 | 176.7 (5) | O1—K1—O9—C38 | 84.5 (3) |
O4X—K1—O5—C30 | −157.1 (7) | O4X—K1—O9—C38 | 38.7 (6) |
O5X—K1—O5—C30 | 173 (2) | O5X—K1—O9—C38 | −95.8 (7) |
O8—K1—O5—C30 | 68.3 (6) | O8—K1—O9—C38 | 166.7 (4) |
O6X—K1—O5—C29 | 145.2 (7) | C33—O7—C34—C35 | 179.6 (5) |
O6—K1—O5—C29 | 141.0 (5) | K1—O7—C34—C35 | 18.0 (9) |
O2—K1—O5—C29 | 19.0 (5) | C36—O8—C35—C34 | 179.6 (6) |
O4—K1—O5—C29 | −33.0 (4) | K1—O8—C35—C34 | 28.5 (6) |
O9—K1—O5—C29 | 125.7 (4) | O7—C34—C35—O8 | −31.5 (9) |
O7—K1—O5—C29 | −130.6 (5) | C35—O8—C36—C37 | −174.5 (5) |
O3—K1—O5—C29 | 63.7 (4) | K1—O8—C36—C37 | −23.4 (6) |
O1—K1—O5—C29 | −53.4 (5) | C38—O9—C37—C36 | 173.5 (5) |
O4X—K1—O5—C29 | −27.1 (5) | K1—O9—C37—C36 | −36.4 (7) |
O5X—K1—O5—C29 | −56.9 (19) | O8—C36—C37—O9 | 40.0 (8) |
O8—K1—O5—C29 | −161.8 (4) |
C20H12-* | C20H10 | C20H10- | |
Hub | 1.391 (6)–1.430 (5) | 1.411 (2)–1.417 (2) | 1.389 (5)–1.425 (5) |
Rim | 1.390 (6)–1.421 (6) | 1.377 (2)–1.387 (2) | 1.396 (6)–1.453 (6) |
Spoke | 1.382 (6)–1.412 (5) | 1.376 (2)–1.381 (2) | 1.392 (5)–1.417 (5) |
Flank | 1.407 (6)–1.447 (6) | 1.441 (2)–1.450 (2) | 1.388 (5)–1.462 (5) |
Bowl depth | 0.834 (6) | 0.875 (2) | 0.841 (5) |
Note: (*) average for nonhydrogenated A and B rings |
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