Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007437/na6072sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007437/na6072Isup2.hkl |
CCDC reference: 170312
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.006 Å
- R factor = 0.063
- wR factor = 0.148
- Data-to-parameter ratio = 14.5
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level A:
RINTA_01 Alert A The value of Rint is greater than 0.20 Rint given 0.229
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
0 Alert Level C = Please check
Cell refinement: DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998); data reduction: DENZO and COLLECT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1990).
C20H16O7 | F(000) = 1536 |
Mr = 368.33 | Dx = 1.527 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 12.996 (3) Å | Cell parameters from 25343 reflections |
b = 5.8243 (12) Å | θ = 2.9–27.5° |
c = 42.693 (9) Å | µ = 0.12 mm−1 |
β = 97.42 (3)° | T = 150 K |
V = 3204.4 (11) Å3 | Needle/plate, colourless |
Z = 8 | 0.2 × 0.05 × 0.01 mm |
Nonius KappaCCD area-detector diffractometer | 2259 reflections with I > 2σ(I) |
φ and ω scans to fill Ewald Sphere | Rint = 0.229 |
Absorption correction: multi-scan (Blessing, 1997) | θmax = 27.5°, θmin = 3.0° |
Tmin = 0.977, Tmax = 0.999 | h = −16→16 |
34875 measured reflections | k = −7→7 |
7091 independent reflections | l = −54→55 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.063 | w = 1/[σ2(Fo2) + (0.0439P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.148 | (Δ/σ)max = 0.017 |
S = 0.87 | Δρmax = 0.28 e Å−3 |
7091 reflections | Δρmin = −0.30 e Å−3 |
488 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.8514 (3) | −0.0200 (7) | 0.05237 (9) | 0.0293 (11) | |
H1 | 0.8124 | 0.1177 | 0.0584 | 0.035* | |
C2 | 0.9479 (3) | −0.0537 (6) | 0.07788 (9) | 0.0248 (11) | |
H2 | 0.9349 | 0.0123 | 0.0986 | 0.03* | |
C3 | 1.0350 (3) | 0.0780 (6) | 0.06434 (9) | 0.0270 (11) | |
H3 | 1.0677 | 0.1957 | 0.0795 | 0.032* | |
C4 | 0.9786 (3) | 0.1888 (7) | 0.03447 (9) | 0.0336 (12) | |
H4A | 0.9517 | 0.3423 | 0.0392 | 0.04* | |
H4B | 1.0255 | 0.2047 | 0.0181 | 0.04* | |
C5 | 1.1127 (3) | −0.1071 (6) | 0.05759 (9) | 0.0261 (11) | |
H5 | 1.1112 | −0.12 | 0.0342 | 0.031* | |
C6 | 0.9872 (4) | −0.2952 (7) | 0.08177 (10) | 0.0290 (11) | |
C7 | 1.2229 (3) | −0.0610 (7) | 0.07191 (9) | 0.0252 (11) | |
C8 | 1.2795 (3) | −0.2185 (7) | 0.09198 (10) | 0.0307 (12) | |
H8 | 1.2499 | −0.3592 | 0.0977 | 0.037* | |
C9 | 1.3790 (4) | −0.1603 (7) | 0.10295 (10) | 0.0290 (11) | |
C10 | 1.4253 (3) | 0.0382 (7) | 0.09466 (10) | 0.0304 (11) | |
C11 | 1.3719 (3) | 0.1947 (7) | 0.07505 (10) | 0.0351 (12) | |
H11 | 1.4032 | 0.333 | 0.0693 | 0.042* | |
C12 | 1.2694 (4) | 0.1418 (7) | 0.06398 (9) | 0.0330 (12) | |
H12 | 1.2297 | 0.2481 | 0.0505 | 0.04* | |
C13 | 1.5341 (3) | −0.1361 (7) | 0.13167 (10) | 0.0394 (13) | |
H13A | 1.6016 | −0.2157 | 0.1324 | 0.047* | |
H13B | 1.5279 | −0.0749 | 0.153 | 0.047* | |
C14 | 0.7752 (3) | −0.2158 (7) | 0.04596 (10) | 0.0262 (11) | |
C15 | 0.7791 (3) | −0.3568 (7) | 0.01972 (10) | 0.0324 (12) | |
H15 | 0.8319 | −0.3396 | 0.0065 | 0.039* | |
C16 | 0.7033 (4) | −0.5216 (7) | 0.01382 (10) | 0.0327 (12) | |
C17 | 0.6289 (4) | −0.5531 (7) | 0.03320 (11) | 0.0346 (12) | |
C18 | 0.6240 (4) | −0.4219 (8) | 0.05920 (11) | 0.0480 (14) | |
H18 | 0.5727 | −0.4466 | 0.0728 | 0.058* | |
C19 | 0.6980 (4) | −0.2492 (8) | 0.06489 (10) | 0.0421 (13) | |
H19 | 0.6953 | −0.1504 | 0.0825 | 0.051* | |
C20 | 0.6065 (4) | −0.8187 (8) | −0.00530 (11) | 0.0493 (14) | |
H20A | 0.6336 | −0.9754 | −0.0005 | 0.059* | |
H20B | 0.5531 | −0.8268 | −0.024 | 0.059* | |
O1 | 0.8948 (2) | 0.0338 (4) | 0.02426 (6) | 0.0319 (8) | |
O2 | 1.0769 (2) | −0.3221 (4) | 0.06927 (6) | 0.0320 (8) | |
O3 | 0.9482 (2) | −0.4556 (5) | 0.09356 (6) | 0.0366 (8) | |
O4 | 1.4511 (2) | −0.2911 (4) | 0.12200 (7) | 0.0468 (9) | |
O5 | 1.5270 (2) | 0.0480 (5) | 0.10889 (7) | 0.0384 (8) | |
O6 | 0.6884 (3) | −0.6701 (5) | −0.01138 (7) | 0.0532 (10) | |
O7 | 0.5621 (2) | −0.7275 (5) | 0.02135 (8) | 0.0492 (9) | |
C21 | 1.0850 (3) | 0.5919 (6) | 0.20466 (9) | 0.0275 (11) | |
H21 | 1.1263 | 0.4551 | 0.1996 | 0.033* | |
C22 | 1.0928 (3) | 0.6116 (6) | 0.24158 (9) | 0.0253 (11) | |
H22 | 1.1555 | 0.5293 | 0.252 | 0.03* | |
C23 | 0.9933 (3) | 0.4956 (6) | 0.24929 (9) | 0.0260 (11) | |
H23 | 1.0068 | 0.381 | 0.2668 | 0.031* | |
C24 | 0.9494 (3) | 0.3854 (7) | 0.21798 (10) | 0.0375 (12) | |
H24A | 0.9808 | 0.2326 | 0.2155 | 0.045* | |
H24B | 0.8732 | 0.3684 | 0.2164 | 0.045* | |
C25 | 0.9258 (3) | 0.6974 (6) | 0.25787 (9) | 0.0253 (11) | |
H25 | 0.8738 | 0.7313 | 0.2391 | 0.03* | |
C26 | 1.0886 (4) | 0.8511 (7) | 0.25394 (9) | 0.0273 (11) | |
C27 | 0.8680 (3) | 0.6654 (7) | 0.28589 (10) | 0.0234 (10) | |
C28 | 0.8106 (3) | 0.4663 (7) | 0.28816 (9) | 0.0300 (11) | |
H28 | 0.8121 | 0.3505 | 0.2726 | 0.036* | |
C29 | 0.7503 (3) | 0.4306 (7) | 0.31281 (9) | 0.0290 (11) | |
H29 | 0.711 | 0.2944 | 0.3143 | 0.035* | |
C30 | 0.7516 (3) | 0.6023 (7) | 0.33448 (10) | 0.0247 (11) | |
C31 | 0.8076 (3) | 0.7996 (7) | 0.33240 (10) | 0.0254 (11) | |
C32 | 0.8674 (3) | 0.8377 (6) | 0.30857 (10) | 0.0268 (11) | |
H32 | 0.9063 | 0.9749 | 0.3076 | 0.032* | |
C33 | 0.7182 (4) | 0.8357 (8) | 0.37286 (12) | 0.0713 (19) | |
H33A | 0.7407 | 0.8312 | 0.3959 | 0.086* | |
H33B | 0.6528 | 0.9245 | 0.3691 | 0.086* | |
C34 | 1.1210 (4) | 0.7956 (6) | 0.18704 (9) | 0.0261 (11) | |
C35 | 1.2267 (3) | 0.8437 (6) | 0.19155 (9) | 0.0271 (11) | |
H35 | 1.2739 | 0.7503 | 0.2048 | 0.033* | |
C36 | 1.2602 (4) | 1.0304 (7) | 0.17627 (10) | 0.0286 (11) | |
C37 | 1.1919 (4) | 1.1658 (7) | 0.15673 (10) | 0.0310 (12) | |
C38 | 1.0889 (4) | 1.1223 (7) | 0.15196 (9) | 0.0341 (12) | |
H38 | 1.0425 | 1.2166 | 0.1386 | 0.041* | |
C39 | 1.0535 (3) | 0.9324 (7) | 0.16757 (9) | 0.0310 (11) | |
H39 | 0.9815 | 0.8969 | 0.1647 | 0.037* | |
C40 | 1.3511 (4) | 1.3264 (7) | 0.16035 (10) | 0.0411 (13) | |
H40A | 1.4022 | 1.3352 | 0.1451 | 0.049* | |
H40B | 1.364 | 1.4555 | 0.1754 | 0.049* | |
O8 | 0.9774 (2) | 0.5428 (4) | 0.19476 (6) | 0.0346 (8) | |
O9 | 0.9945 (2) | 0.8947 (4) | 0.26320 (6) | 0.0322 (8) | |
O10 | 1.1542 (2) | 0.9978 (5) | 0.25638 (6) | 0.0413 (9) | |
O11 | 0.7013 (2) | 0.6093 (4) | 0.36117 (6) | 0.0338 (8) | |
O12 | 0.7957 (2) | 0.9437 (4) | 0.35731 (6) | 0.0376 (8) | |
O13 | 1.3609 (2) | 1.1101 (5) | 0.17700 (7) | 0.0410 (9) | |
O14 | 1.2472 (3) | 1.3389 (5) | 0.14405 (7) | 0.0420 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.029 (3) | 0.037 (3) | 0.024 (3) | 0.003 (2) | 0.009 (2) | −0.001 (2) |
C2 | 0.031 (3) | 0.022 (2) | 0.020 (3) | −0.004 (2) | −0.002 (2) | −0.003 (2) |
C3 | 0.031 (3) | 0.024 (3) | 0.025 (3) | −0.002 (2) | −0.001 (2) | −0.004 (2) |
C4 | 0.034 (3) | 0.031 (3) | 0.036 (3) | −0.007 (2) | 0.003 (2) | 0.003 (2) |
C5 | 0.030 (3) | 0.023 (3) | 0.026 (3) | 0.000 (2) | 0.003 (2) | 0.004 (2) |
C6 | 0.026 (3) | 0.034 (3) | 0.026 (3) | −0.010 (3) | −0.001 (2) | −0.004 (2) |
C7 | 0.021 (3) | 0.026 (3) | 0.028 (3) | −0.002 (2) | 0.003 (2) | −0.001 (2) |
C8 | 0.027 (3) | 0.024 (3) | 0.041 (3) | −0.002 (2) | 0.002 (2) | 0.003 (2) |
C9 | 0.030 (3) | 0.022 (3) | 0.033 (3) | 0.000 (3) | 0.000 (2) | 0.003 (2) |
C10 | 0.020 (3) | 0.037 (3) | 0.034 (3) | 0.000 (3) | 0.002 (2) | −0.002 (2) |
C11 | 0.030 (3) | 0.032 (3) | 0.042 (3) | −0.010 (2) | 0.000 (3) | 0.004 (2) |
C12 | 0.035 (3) | 0.034 (3) | 0.028 (3) | 0.003 (3) | −0.001 (2) | 0.006 (2) |
C13 | 0.032 (3) | 0.039 (3) | 0.044 (3) | 0.002 (3) | −0.008 (3) | 0.004 (3) |
C14 | 0.021 (3) | 0.032 (3) | 0.025 (3) | −0.001 (2) | 0.001 (2) | −0.003 (2) |
C15 | 0.028 (3) | 0.037 (3) | 0.032 (3) | −0.001 (2) | 0.006 (2) | 0.001 (2) |
C16 | 0.035 (3) | 0.035 (3) | 0.028 (3) | −0.002 (3) | 0.003 (2) | −0.006 (2) |
C17 | 0.031 (3) | 0.036 (3) | 0.036 (3) | −0.014 (3) | 0.003 (3) | −0.004 (3) |
C18 | 0.037 (4) | 0.064 (4) | 0.045 (4) | −0.022 (3) | 0.013 (3) | −0.007 (3) |
C19 | 0.042 (4) | 0.055 (3) | 0.029 (3) | −0.007 (3) | 0.006 (3) | −0.005 (2) |
C20 | 0.044 (4) | 0.044 (3) | 0.058 (4) | −0.009 (3) | 0.001 (3) | −0.006 (3) |
O1 | 0.032 (2) | 0.0372 (18) | 0.0263 (18) | −0.0066 (15) | 0.0045 (15) | 0.0017 (14) |
O2 | 0.025 (2) | 0.0249 (17) | 0.046 (2) | −0.0014 (15) | 0.0070 (16) | 0.0006 (15) |
O3 | 0.037 (2) | 0.0343 (19) | 0.040 (2) | −0.0057 (16) | 0.0080 (16) | 0.0059 (15) |
O4 | 0.040 (2) | 0.0328 (19) | 0.062 (2) | −0.0040 (17) | −0.0166 (19) | 0.0103 (17) |
O5 | 0.027 (2) | 0.0399 (19) | 0.046 (2) | −0.0027 (16) | −0.0035 (17) | 0.0018 (16) |
O6 | 0.058 (3) | 0.052 (2) | 0.052 (2) | −0.0219 (19) | 0.0143 (19) | −0.0237 (18) |
O7 | 0.044 (2) | 0.049 (2) | 0.056 (2) | −0.0150 (18) | 0.0081 (19) | −0.0080 (17) |
C21 | 0.021 (3) | 0.031 (3) | 0.031 (3) | −0.004 (2) | 0.004 (2) | −0.007 (2) |
C22 | 0.023 (3) | 0.034 (3) | 0.019 (3) | 0.004 (2) | −0.001 (2) | 0.001 (2) |
C23 | 0.024 (3) | 0.022 (2) | 0.033 (3) | 0.001 (2) | 0.006 (2) | 0.000 (2) |
C24 | 0.043 (3) | 0.031 (3) | 0.038 (3) | −0.006 (2) | 0.007 (3) | −0.003 (2) |
C25 | 0.025 (3) | 0.023 (3) | 0.027 (3) | −0.006 (2) | 0.000 (2) | 0.000 (2) |
C26 | 0.028 (3) | 0.033 (3) | 0.023 (3) | −0.008 (3) | 0.010 (2) | −0.003 (2) |
C27 | 0.018 (3) | 0.021 (2) | 0.031 (3) | −0.001 (2) | 0.002 (2) | 0.005 (2) |
C28 | 0.034 (3) | 0.029 (3) | 0.027 (3) | −0.001 (2) | 0.004 (2) | −0.003 (2) |
C29 | 0.030 (3) | 0.026 (3) | 0.031 (3) | −0.006 (2) | 0.002 (2) | 0.005 (2) |
C30 | 0.024 (3) | 0.021 (3) | 0.030 (3) | 0.001 (2) | 0.008 (2) | 0.002 (2) |
C31 | 0.025 (3) | 0.022 (3) | 0.030 (3) | 0.001 (2) | 0.005 (2) | −0.006 (2) |
C32 | 0.024 (3) | 0.022 (2) | 0.035 (3) | −0.005 (2) | 0.007 (2) | 0.003 (2) |
C33 | 0.095 (5) | 0.047 (4) | 0.084 (4) | −0.032 (3) | 0.058 (4) | −0.025 (3) |
C34 | 0.030 (3) | 0.026 (3) | 0.023 (3) | 0.003 (2) | 0.006 (2) | −0.005 (2) |
C35 | 0.030 (3) | 0.023 (3) | 0.028 (3) | 0.008 (2) | 0.003 (2) | 0.001 (2) |
C36 | 0.031 (3) | 0.028 (3) | 0.028 (3) | 0.007 (3) | 0.008 (2) | −0.002 (2) |
C37 | 0.045 (4) | 0.023 (3) | 0.027 (3) | −0.006 (3) | 0.013 (3) | −0.001 (2) |
C38 | 0.037 (4) | 0.039 (3) | 0.024 (3) | 0.003 (3) | −0.003 (2) | −0.001 (2) |
C39 | 0.029 (3) | 0.034 (3) | 0.030 (3) | −0.005 (2) | 0.005 (2) | −0.009 (2) |
C40 | 0.057 (4) | 0.029 (3) | 0.040 (3) | −0.009 (3) | 0.017 (3) | 0.000 (2) |
O8 | 0.037 (2) | 0.0395 (18) | 0.0270 (18) | −0.0030 (16) | 0.0026 (16) | −0.0005 (15) |
O9 | 0.035 (2) | 0.0247 (17) | 0.0400 (19) | −0.0064 (15) | 0.0177 (16) | −0.0021 (14) |
O10 | 0.044 (2) | 0.044 (2) | 0.038 (2) | −0.0217 (18) | 0.0156 (17) | −0.0155 (15) |
O11 | 0.037 (2) | 0.0370 (19) | 0.0298 (19) | −0.0086 (15) | 0.0135 (16) | −0.0035 (15) |
O12 | 0.047 (2) | 0.0341 (18) | 0.036 (2) | −0.0079 (16) | 0.0203 (17) | −0.0083 (15) |
O13 | 0.034 (2) | 0.0347 (19) | 0.057 (2) | −0.0005 (16) | 0.0168 (17) | 0.0136 (16) |
O14 | 0.046 (2) | 0.041 (2) | 0.038 (2) | −0.0026 (18) | 0.0028 (18) | 0.0085 (16) |
C1—O1 | 1.425 (4) | C21—O8 | 1.436 (4) |
C1—C14 | 1.512 (5) | C21—C34 | 1.511 (5) |
C1—C2 | 1.563 (5) | C21—C22 | 1.571 (5) |
C1—H1 | 1.0000 | C21—H21 | 1.0000 |
C2—C6 | 1.498 (5) | C22—C26 | 1.495 (5) |
C2—C3 | 1.541 (5) | C22—C23 | 1.532 (5) |
C2—H2 | 1.0000 | C22—H22 | 1.0000 |
C3—C5 | 1.529 (5) | C23—C24 | 1.526 (5) |
C3—C4 | 1.529 (5) | C23—C25 | 1.538 (5) |
C3—H3 | 1.0000 | C23—H23 | 1.0000 |
C4—O1 | 1.438 (4) | C24—O8 | 1.431 (4) |
C4—H4A | 0.9900 | C24—H24A | 0.9900 |
C4—H4B | 0.9900 | C24—H24B | 0.9900 |
C5—O2 | 1.447 (4) | C25—O9 | 1.455 (4) |
C5—C7 | 1.507 (5) | C25—C27 | 1.504 (5) |
C5—H5 | 1.0000 | C25—H25 | 1.0000 |
C6—O3 | 1.204 (4) | C26—O10 | 1.201 (4) |
C6—O2 | 1.352 (5) | C26—O9 | 1.358 (4) |
C7—C12 | 1.388 (5) | C27—C28 | 1.389 (5) |
C7—C8 | 1.398 (5) | C27—C32 | 1.395 (5) |
C8—C9 | 1.360 (5) | C28—C29 | 1.406 (5) |
C8—H8 | 0.9500 | C28—H28 | 0.9500 |
C9—C10 | 1.371 (5) | C29—C30 | 1.361 (5) |
C9—O4 | 1.387 (4) | C29—H29 | 0.9500 |
C10—C11 | 1.365 (5) | C30—C31 | 1.369 (5) |
C10—O5 | 1.383 (5) | C30—O11 | 1.385 (4) |
C11—C12 | 1.389 (5) | C31—O12 | 1.379 (4) |
C11—H11 | 0.9500 | C31—C32 | 1.375 (5) |
C12—H12 | 0.9500 | C32—H32 | 0.9500 |
C13—O4 | 1.426 (4) | C33—O11 | 1.417 (4) |
C13—O5 | 1.443 (4) | C33—O12 | 1.423 (5) |
C13—H13A | 0.9900 | C33—H33A | 0.9900 |
C13—H13B | 0.9900 | C33—H33B | 0.9900 |
C14—C19 | 1.381 (5) | C34—C39 | 1.381 (5) |
C14—C15 | 1.395 (5) | C34—C35 | 1.391 (5) |
C15—C16 | 1.375 (5) | C35—C36 | 1.368 (5) |
C15—H15 | 0.9500 | C35—H35 | 0.9500 |
C16—C17 | 1.363 (5) | C36—O13 | 1.386 (5) |
C16—O6 | 1.374 (4) | C36—C37 | 1.383 (5) |
C17—C18 | 1.356 (5) | C37—C38 | 1.352 (5) |
C17—O7 | 1.389 (5) | C37—O14 | 1.388 (4) |
C18—C19 | 1.391 (5) | C38—C39 | 1.400 (5) |
C18—H18 | 0.9500 | C38—H38 | 0.9500 |
C19—H19 | 0.9500 | C39—H39 | 0.9500 |
C20—O6 | 1.422 (5) | C40—O13 | 1.444 (4) |
C20—O7 | 1.442 (5) | C40—O14 | 1.439 (5) |
C20—H20A | 0.9900 | C40—H40A | 0.9900 |
C20—H20B | 0.9900 | C40—H40B | 0.9900 |
O1—C1—C14 | 109.5 (3) | O8—C21—C34 | 111.2 (3) |
O1—C1—C2 | 104.2 (3) | O8—C21—C22 | 104.1 (3) |
C14—C1—C2 | 118.6 (3) | C34—C21—C22 | 117.3 (3) |
O1—C1—H1 | 108.0 | O8—C21—H21 | 107.9 |
C14—C1—H1 | 108.0 | C34—C21—H21 | 107.9 |
C2—C1—H1 | 108.0 | C22—C21—H21 | 107.9 |
C6—C2—C3 | 104.6 (3) | C26—C22—C23 | 105.4 (3) |
C6—C2—C1 | 115.2 (3) | C26—C22—C21 | 115.0 (3) |
C3—C2—C1 | 103.8 (3) | C23—C22—C21 | 103.7 (3) |
C6—C2—H2 | 110.9 | C26—C22—H22 | 110.8 |
C3—C2—H2 | 110.9 | C23—C22—H22 | 110.8 |
C1—C2—H2 | 110.9 | C21—C22—H22 | 110.8 |
C5—C3—C4 | 113.4 (3) | C24—C23—C22 | 103.1 (3) |
C5—C3—C2 | 104.8 (3) | C24—C23—C25 | 111.7 (3) |
C4—C3—C2 | 103.1 (3) | C22—C23—C25 | 103.7 (3) |
C5—C3—H3 | 111.7 | C24—C23—H23 | 112.5 |
C4—C3—H3 | 111.7 | C22—C23—H23 | 112.5 |
C2—C3—H3 | 111.7 | C25—C23—H23 | 112.5 |
O1—C4—C3 | 104.5 (3) | O8—C24—C23 | 103.8 (3) |
O1—C4—H4A | 110.8 | O8—C24—H24A | 111.0 |
C3—C4—H4A | 110.8 | C23—C24—H24A | 111.0 |
O1—C4—H4B | 110.8 | O8—C24—H24B | 111.0 |
C3—C4—H4B | 110.8 | C23—C24—H24B | 111.0 |
H4A—C4—H4B | 108.9 | H24A—C24—H24B | 109.0 |
O2—C5—C7 | 110.2 (3) | O9—C25—C27 | 109.4 (3) |
O2—C5—C3 | 107.2 (3) | O9—C25—C23 | 106.5 (3) |
C7—C5—C3 | 114.5 (3) | C27—C25—C23 | 117.0 (3) |
O2—C5—H5 | 108.3 | O9—C25—H25 | 107.9 |
C7—C5—H5 | 108.3 | C27—C25—H25 | 107.9 |
C3—C5—H5 | 108.3 | C23—C25—H25 | 107.9 |
O3—C6—O2 | 120.4 (4) | O10—C26—O9 | 119.8 (4) |
O3—C6—C2 | 128.2 (4) | O10—C26—C22 | 129.5 (4) |
O2—C6—C2 | 111.4 (4) | O9—C26—C22 | 110.6 (4) |
C12—C7—C8 | 119.8 (4) | C28—C27—C32 | 120.0 (4) |
C12—C7—C5 | 118.3 (4) | C28—C27—C25 | 119.1 (4) |
C8—C7—C5 | 121.9 (4) | C32—C27—C25 | 120.8 (3) |
C9—C8—C7 | 116.7 (4) | C27—C28—C29 | 122.1 (4) |
C9—C8—H8 | 121.7 | C27—C28—H28 | 118.9 |
C7—C8—H8 | 121.7 | C29—C28—H28 | 118.9 |
C8—C9—C10 | 123.4 (4) | C30—C29—C28 | 116.2 (4) |
C8—C9—O4 | 127.3 (4) | C30—C29—H29 | 121.9 |
C10—C9—O4 | 109.2 (4) | C28—C29—H29 | 121.9 |
C11—C10—C9 | 121.0 (4) | C29—C30—C31 | 122.1 (4) |
C11—C10—O5 | 128.6 (4) | C29—C30—O11 | 128.0 (4) |
C9—C10—O5 | 110.4 (4) | C31—C30—O11 | 109.9 (3) |
C10—C11—C12 | 116.8 (4) | C30—C31—O12 | 110.3 (4) |
C10—C11—H11 | 121.6 | C30—C31—C32 | 122.6 (4) |
C12—C11—H11 | 121.6 | O12—C31—C32 | 127.0 (4) |
C7—C12—C11 | 122.3 (4) | C31—C32—C27 | 116.9 (4) |
C7—C12—H12 | 118.9 | C31—C32—H32 | 121.6 |
C11—C12—H12 | 118.9 | C27—C32—H32 | 121.6 |
O4—C13—O5 | 107.2 (3) | O11—C33—O12 | 109.5 (3) |
O4—C13—H13A | 110.3 | O11—C33—H33A | 109.8 |
O5—C13—H13A | 110.3 | O12—C33—H33A | 109.8 |
O4—C13—H13B | 110.3 | O11—C33—H33B | 109.8 |
O5—C13—H13B | 110.3 | O12—C33—H33B | 109.8 |
H13A—C13—H13B | 108.5 | H33A—C33—H33B | 108.2 |
C19—C14—C15 | 119.4 (4) | C39—C34—C35 | 120.4 (4) |
C19—C14—C1 | 120.6 (4) | C39—C34—C21 | 122.6 (4) |
C15—C14—C1 | 119.9 (4) | C35—C34—C21 | 117.0 (4) |
C16—C15—C14 | 117.3 (4) | C36—C35—C34 | 117.6 (4) |
C16—C15—H15 | 121.3 | C36—C35—H35 | 121.2 |
C14—C15—H15 | 121.3 | C34—C35—H35 | 121.2 |
C17—C16—O6 | 110.6 (4) | C35—C36—O13 | 127.9 (4) |
C17—C16—C15 | 122.0 (4) | C35—C36—C37 | 121.5 (4) |
O6—C16—C15 | 127.4 (4) | O13—C36—C37 | 110.6 (4) |
C18—C17—C16 | 122.2 (4) | C38—C37—C36 | 121.9 (4) |
C18—C17—O7 | 128.1 (4) | C38—C37—O14 | 129.0 (4) |
C16—C17—O7 | 109.7 (4) | C36—C37—O14 | 109.0 (4) |
C17—C18—C19 | 116.5 (4) | C37—C38—C39 | 117.2 (4) |
C17—C18—H18 | 121.8 | C37—C38—H38 | 121.4 |
C19—C18—H18 | 121.8 | C39—C38—H38 | 121.4 |
C14—C19—C18 | 122.5 (4) | C34—C39—C38 | 121.4 (4) |
C14—C19—H19 | 118.7 | C34—C39—H39 | 119.3 |
C18—C19—H19 | 118.7 | C38—C39—H39 | 119.3 |
O6—C20—O7 | 107.8 (3) | O13—C40—O14 | 107.4 (3) |
O6—C20—H20A | 110.1 | O13—C40—H40A | 110.2 |
O7—C20—H20A | 110.1 | O14—C40—H40A | 110.2 |
O6—C20—H20B | 110.1 | O13—C40—H40B | 110.2 |
O7—C20—H20B | 110.1 | O14—C40—H40B | 110.2 |
H20A—C20—H20B | 108.5 | H40A—C40—H40B | 108.5 |
C1—O1—C4 | 104.4 (3) | C24—O8—C21 | 104.4 (3) |
C6—O2—C5 | 111.6 (3) | C26—O9—C25 | 111.3 (3) |
C9—O4—C13 | 104.5 (3) | C30—O11—C33 | 104.4 (3) |
C10—O5—C13 | 103.9 (3) | C31—O12—C33 | 104.3 (3) |
C16—O6—C20 | 105.8 (3) | C36—O13—C40 | 105.0 (3) |
C17—O7—C20 | 105.1 (3) | C37—O14—C40 | 106.0 (3) |
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