Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048999/ci2224sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048999/ci2224IIsup2.hkl |
CCDC reference: 629630
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).
C29H38O7 | F(000) = 1072 |
Mr = 498.59 | Dx = 1.330 Mg m−3 |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ac 2ab | Cell parameters from 9044 reflections |
a = 6.5021 (1) Å | θ = 1.4–33.5° |
b = 12.9728 (2) Å | µ = 0.09 mm−1 |
c = 29.5163 (4) Å | T = 100 K |
V = 2489.71 (6) Å3 | Block, colourless |
Z = 4 | 0.37 × 0.26 × 0.21 mm |
Bruker SMART APEXII CCD area-detector diffractometer | 5470 independent reflections |
Radiation source: fine-focus sealed tube | 4724 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.056 |
Detector resolution: 8.33 pixels mm-1 | θmax = 33.5°, θmin = 1.4° |
ω scans | h = −10→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | k = −20→19 |
Tmin = 0.873, Tmax = 0.981 | l = −43→45 |
44842 measured reflections |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.116 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0567P)2 + 0.437P] where P = (Fo2 + 2Fc2)/3 |
5470 reflections | (Δ/σ)max = 0.001 |
333 parameters | Δρmax = 0.34 e Å−3 |
0 restraints | Δρmin = −0.23 e Å−3 |
Experimental. The data were collected with the Oxford Cyrosystem Cobra low-temperature attachment |
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 | ||
O1 | 0.2961 (2) | 0.00552 (10) | 0.13187 (4) | 0.0190 (2) | |
O2 | 0.05890 (18) | −0.11704 (10) | 0.10508 (4) | 0.0180 (2) | |
O3 | −0.75262 (19) | −0.23661 (10) | 0.44792 (4) | 0.0203 (2) | |
O4 | −0.91111 (19) | −0.13808 (11) | 0.39653 (5) | 0.0232 (3) | |
O5 | −0.2838 (2) | −0.17083 (12) | 0.44088 (5) | 0.0239 (3) | |
O6 | 0.2271 (2) | 0.04408 (10) | 0.04040 (4) | 0.0211 (3) | |
O7 | 0.5386 (2) | −0.25688 (10) | 0.10018 (4) | 0.0216 (3) | |
C1 | −0.3146 (3) | 0.03003 (14) | 0.30344 (6) | 0.0188 (3) | |
C2 | −0.3396 (3) | 0.11765 (14) | 0.27032 (6) | 0.0221 (3) | |
H2A | −0.3273 | 0.1829 | 0.2861 | 0.027* | |
H2B | −0.4749 | 0.1145 | 0.2566 | 0.027* | |
C3 | −0.1739 (3) | 0.11012 (13) | 0.23350 (6) | 0.0207 (3) | |
H3A | −0.0395 | 0.1203 | 0.2470 | 0.025* | |
H3B | −0.1954 | 0.1641 | 0.2113 | 0.025* | |
C4 | −0.1804 (3) | 0.00477 (12) | 0.20994 (5) | 0.0154 (3) | |
H4A | −0.3218 | −0.0010 | 0.1987 | 0.018* | |
C5 | −0.0455 (3) | −0.00013 (13) | 0.16631 (5) | 0.0156 (3) | |
C6 | 0.1867 (3) | 0.01703 (14) | 0.17365 (6) | 0.0179 (3) | |
H6A | 0.2096 | 0.0857 | 0.1857 | 0.021* | |
H6B | 0.2379 | −0.0324 | 0.1956 | 0.021* | |
C7 | 0.2687 (2) | −0.09577 (13) | 0.11437 (6) | 0.0171 (3) | |
H7A | 0.3206 | −0.1460 | 0.1364 | 0.021* | |
C8 | −0.0728 (2) | −0.10685 (13) | 0.14421 (5) | 0.0164 (3) | |
H8A | −0.2146 | −0.1099 | 0.1331 | 0.020* | |
C9 | −0.0468 (3) | −0.19657 (13) | 0.17701 (6) | 0.0186 (3) | |
H9A | 0.0940 | −0.1984 | 0.1878 | 0.022* | |
H9B | −0.0741 | −0.2608 | 0.1613 | 0.022* | |
C10 | −0.1930 (3) | −0.18636 (12) | 0.21728 (6) | 0.0176 (3) | |
H10A | −0.1740 | −0.2449 | 0.2373 | 0.021* | |
H10B | −0.3337 | −0.1879 | 0.2064 | 0.021* | |
C11 | −0.1584 (2) | −0.08632 (12) | 0.24422 (5) | 0.0145 (3) | |
C12 | −0.3308 (2) | −0.07453 (13) | 0.28083 (6) | 0.0159 (3) | |
H12A | −0.4615 | −0.0743 | 0.2643 | 0.019* | |
C13 | −0.3444 (3) | −0.16423 (14) | 0.31478 (6) | 0.0183 (3) | |
H13A | −0.3468 | −0.2290 | 0.2983 | 0.022* | |
H13B | −0.2232 | −0.1639 | 0.3339 | 0.022* | |
C14 | −0.5323 (3) | −0.15662 (13) | 0.34375 (6) | 0.0175 (3) | |
H14A | −0.6450 | −0.1233 | 0.3311 | 0.021* | |
C15 | −0.5564 (2) | −0.19234 (13) | 0.38577 (6) | 0.0160 (3) | |
C16 | −0.4091 (3) | −0.24461 (14) | 0.41797 (6) | 0.0177 (3) | |
H16A | −0.3262 | −0.2973 | 0.4027 | 0.021* | |
C17 | −0.5579 (3) | −0.29206 (14) | 0.45230 (6) | 0.0200 (3) | |
H17A | −0.5775 | −0.3648 | 0.4460 | 0.024* | |
H17B | −0.5040 | −0.2849 | 0.4828 | 0.024* | |
C18 | −0.7570 (3) | −0.18425 (13) | 0.40881 (6) | 0.0178 (3) | |
C19 | 0.3862 (3) | −0.10678 (14) | 0.07061 (6) | 0.0177 (3) | |
C20 | 0.3590 (3) | −0.03773 (13) | 0.03481 (6) | 0.0181 (3) | |
C21 | 0.4698 (3) | −0.04796 (15) | −0.00551 (6) | 0.0212 (3) | |
H21A | 0.4535 | −0.0004 | −0.0288 | 0.025* | |
C22 | 0.6045 (3) | −0.13018 (15) | −0.01028 (6) | 0.0228 (3) | |
H22A | 0.6781 | −0.1375 | −0.0371 | 0.027* | |
C23 | 0.6316 (3) | −0.20181 (15) | 0.02417 (6) | 0.0216 (3) | |
H23A | 0.7211 | −0.2570 | 0.0204 | 0.026* | |
C24 | 0.5226 (3) | −0.18967 (14) | 0.06447 (6) | 0.0185 (3) | |
C25 | −0.1214 (3) | 0.08112 (15) | 0.13246 (6) | 0.0228 (3) | |
H25A | −0.0598 | 0.0688 | 0.1034 | 0.034* | |
H25B | −0.0837 | 0.1485 | 0.1430 | 0.034* | |
H25C | −0.2684 | 0.0768 | 0.1298 | 0.034* | |
C26 | 0.0504 (3) | −0.09003 (14) | 0.26891 (6) | 0.0193 (3) | |
H26A | 0.0379 | −0.1313 | 0.2958 | 0.029* | |
H26B | 0.0912 | −0.0214 | 0.2771 | 0.029* | |
H26C | 0.1521 | −0.1197 | 0.2493 | 0.029* | |
C27 | −0.2686 (3) | 0.04575 (15) | 0.34674 (6) | 0.0255 (4) | |
H27A | −0.2630 | 0.1210 | 0.3576 | 0.031* | |
H27B | −0.2540 | −0.0114 | 0.3677 | 0.031* | |
C28 | 0.0497 (3) | 0.04028 (16) | 0.01169 (7) | 0.0268 (4) | |
H28A | −0.0326 | 0.1007 | 0.0165 | 0.040* | |
H28B | −0.0297 | −0.0200 | 0.0187 | 0.040* | |
H28C | 0.0926 | 0.0376 | −0.0194 | 0.040* | |
C29 | 0.6697 (3) | −0.34415 (15) | 0.09405 (7) | 0.0261 (4) | |
H29A | 0.6690 | −0.3854 | 0.1211 | 0.039* | |
H29B | 0.8073 | −0.3212 | 0.0880 | 0.039* | |
H29C | 0.6209 | −0.3846 | 0.0690 | 0.039* | |
H5A | −0.166 (6) | −0.160 (3) | 0.4243 (10) | 0.064 (10)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0177 (5) | 0.0214 (6) | 0.0180 (6) | −0.0041 (5) | 0.0030 (4) | −0.0028 (5) |
O2 | 0.0148 (5) | 0.0232 (6) | 0.0160 (5) | −0.0036 (4) | 0.0013 (4) | −0.0023 (5) |
O3 | 0.0146 (5) | 0.0284 (6) | 0.0179 (5) | 0.0001 (5) | 0.0015 (5) | 0.0040 (5) |
O4 | 0.0139 (5) | 0.0298 (7) | 0.0258 (7) | 0.0017 (5) | 0.0013 (5) | 0.0047 (5) |
O5 | 0.0142 (5) | 0.0381 (7) | 0.0194 (6) | −0.0055 (5) | 0.0006 (5) | −0.0043 (5) |
O6 | 0.0200 (6) | 0.0230 (6) | 0.0204 (6) | 0.0012 (5) | −0.0027 (5) | −0.0014 (5) |
O7 | 0.0228 (6) | 0.0206 (6) | 0.0215 (6) | 0.0036 (5) | 0.0029 (5) | 0.0013 (5) |
C1 | 0.0157 (7) | 0.0203 (8) | 0.0205 (8) | −0.0003 (6) | 0.0036 (6) | −0.0011 (6) |
C2 | 0.0243 (8) | 0.0174 (7) | 0.0248 (9) | 0.0014 (6) | 0.0048 (7) | −0.0013 (6) |
C3 | 0.0239 (8) | 0.0158 (7) | 0.0225 (8) | −0.0014 (6) | 0.0036 (6) | −0.0013 (6) |
C4 | 0.0144 (6) | 0.0153 (7) | 0.0166 (7) | 0.0008 (5) | 0.0010 (5) | 0.0005 (5) |
C5 | 0.0148 (6) | 0.0163 (7) | 0.0157 (7) | −0.0004 (6) | 0.0000 (5) | 0.0018 (5) |
C6 | 0.0170 (7) | 0.0203 (7) | 0.0164 (7) | −0.0037 (6) | 0.0017 (6) | −0.0028 (6) |
C7 | 0.0144 (6) | 0.0189 (7) | 0.0180 (7) | −0.0009 (6) | −0.0003 (6) | −0.0007 (6) |
C8 | 0.0139 (6) | 0.0208 (7) | 0.0144 (7) | −0.0018 (5) | 0.0005 (5) | −0.0003 (6) |
C9 | 0.0205 (7) | 0.0168 (7) | 0.0184 (7) | −0.0005 (6) | 0.0034 (6) | −0.0008 (6) |
C10 | 0.0173 (7) | 0.0172 (7) | 0.0181 (7) | −0.0013 (6) | 0.0018 (6) | 0.0001 (6) |
C11 | 0.0123 (6) | 0.0157 (7) | 0.0156 (7) | 0.0004 (5) | −0.0002 (5) | 0.0008 (5) |
C12 | 0.0129 (6) | 0.0180 (7) | 0.0167 (7) | 0.0002 (5) | 0.0009 (5) | 0.0021 (6) |
C13 | 0.0154 (7) | 0.0216 (7) | 0.0179 (7) | 0.0002 (6) | 0.0020 (6) | 0.0027 (6) |
C14 | 0.0132 (6) | 0.0210 (7) | 0.0184 (7) | −0.0012 (6) | 0.0002 (6) | 0.0013 (6) |
C15 | 0.0117 (6) | 0.0188 (7) | 0.0175 (7) | −0.0012 (5) | 0.0004 (5) | −0.0001 (6) |
C16 | 0.0152 (7) | 0.0231 (8) | 0.0149 (7) | 0.0010 (6) | 0.0002 (5) | −0.0006 (6) |
C17 | 0.0159 (7) | 0.0260 (8) | 0.0180 (8) | 0.0003 (6) | −0.0008 (6) | 0.0047 (6) |
C18 | 0.0146 (7) | 0.0218 (8) | 0.0171 (7) | −0.0018 (6) | 0.0005 (6) | −0.0003 (6) |
C19 | 0.0149 (6) | 0.0225 (8) | 0.0158 (7) | −0.0019 (6) | 0.0001 (5) | −0.0008 (6) |
C20 | 0.0150 (7) | 0.0198 (7) | 0.0197 (8) | −0.0025 (6) | −0.0011 (6) | −0.0015 (6) |
C21 | 0.0204 (8) | 0.0263 (8) | 0.0169 (7) | −0.0040 (7) | 0.0005 (6) | 0.0018 (6) |
C22 | 0.0172 (7) | 0.0322 (9) | 0.0190 (8) | −0.0025 (7) | 0.0031 (6) | −0.0030 (7) |
C23 | 0.0171 (7) | 0.0265 (8) | 0.0213 (8) | −0.0001 (6) | 0.0020 (6) | −0.0027 (7) |
C24 | 0.0157 (7) | 0.0217 (8) | 0.0182 (7) | −0.0018 (6) | −0.0003 (6) | −0.0003 (6) |
C25 | 0.0235 (8) | 0.0246 (8) | 0.0203 (8) | 0.0033 (7) | 0.0017 (7) | 0.0067 (7) |
C26 | 0.0137 (6) | 0.0265 (8) | 0.0177 (7) | −0.0002 (6) | −0.0006 (6) | 0.0027 (6) |
C27 | 0.0282 (9) | 0.0255 (9) | 0.0227 (9) | −0.0035 (7) | 0.0040 (7) | −0.0036 (7) |
C28 | 0.0236 (8) | 0.0321 (10) | 0.0248 (9) | 0.0046 (8) | −0.0051 (7) | −0.0011 (8) |
C29 | 0.0251 (8) | 0.0236 (8) | 0.0296 (10) | 0.0051 (7) | 0.0002 (7) | −0.0014 (7) |
O1—C7 | 1.423 (2) | C10—H10B | 0.97 |
O1—C6 | 1.432 (2) | C11—C26 | 1.541 (2) |
O2—C7 | 1.418 (2) | C11—C12 | 1.565 (2) |
O2—C8 | 1.4439 (19) | C12—C13 | 1.538 (2) |
O3—C18 | 1.340 (2) | C12—H12A | 0.98 |
O3—C17 | 1.462 (2) | C13—C14 | 1.495 (2) |
O4—C18 | 1.222 (2) | C13—H13A | 0.97 |
O5—C16 | 1.427 (2) | C13—H13B | 0.97 |
O5—H5A | 0.92 (4) | C14—C15 | 1.333 (2) |
O6—C20 | 1.374 (2) | C14—H14A | 0.93 |
O6—C28 | 1.432 (2) | C15—C18 | 1.475 (2) |
O7—C24 | 1.372 (2) | C15—C16 | 1.510 (2) |
O7—C29 | 1.429 (2) | C16—C17 | 1.530 (2) |
C1—C27 | 1.328 (3) | C16—H16A | 0.98 |
C1—C2 | 1.508 (2) | C17—H17A | 0.97 |
C1—C12 | 1.515 (2) | C17—H17B | 0.97 |
C2—C3 | 1.533 (2) | C19—C20 | 1.397 (2) |
C2—H2A | 0.97 | C19—C24 | 1.406 (2) |
C2—H2B | 0.97 | C20—C21 | 1.398 (2) |
C3—C4 | 1.534 (2) | C21—C22 | 1.387 (3) |
C3—H3A | 0.97 | C21—H21A | 0.93 |
C3—H3B | 0.97 | C22—C23 | 1.389 (3) |
C4—C5 | 1.559 (2) | C22—H22A | 0.93 |
C4—C11 | 1.562 (2) | C23—C24 | 1.393 (2) |
C4—H4A | 0.98 | C23—H23A | 0.93 |
C5—C25 | 1.534 (2) | C25—H25A | 0.96 |
C5—C8 | 1.541 (2) | C25—H25B | 0.96 |
C5—C6 | 1.541 (2) | C25—H25C | 0.96 |
C6—H6A | 0.97 | C26—H26A | 0.96 |
C6—H6B | 0.97 | C26—H26B | 0.96 |
C7—C19 | 1.508 (2) | C26—H26C | 0.96 |
C7—H7A | 0.98 | C27—H27A | 1.03 |
C8—C9 | 1.523 (2) | C27—H27B | 0.97 |
C8—H8A | 0.98 | C28—H28A | 0.96 |
C9—C10 | 1.528 (2) | C28—H28B | 0.96 |
C9—H9A | 0.97 | C28—H28C | 0.96 |
C9—H9B | 0.97 | C29—H29A | 0.96 |
C10—C11 | 1.539 (2) | C29—H29B | 0.96 |
C10—H10A | 0.97 | C29—H29C | 0.96 |
C7—O1—C6 | 110.28 (12) | C11—C12—H12A | 106.1 |
C7—O2—C8 | 113.43 (12) | C14—C13—C12 | 111.70 (14) |
C18—O3—C17 | 110.13 (13) | C14—C13—H13A | 109.3 |
C16—O5—H5A | 109 (2) | C12—C13—H13A | 109.3 |
C20—O6—C28 | 113.88 (14) | C14—C13—H13B | 109.3 |
C24—O7—C29 | 116.84 (14) | C12—C13—H13B | 109.3 |
C27—C1—C2 | 122.16 (17) | H13A—C13—H13B | 107.9 |
C27—C1—C12 | 125.22 (16) | C15—C14—C13 | 127.23 (15) |
C2—C1—C12 | 112.44 (14) | C15—C14—H14A | 116.4 |
C1—C2—C3 | 109.62 (15) | C13—C14—H14A | 116.4 |
C1—C2—H2A | 109.7 | C14—C15—C18 | 120.52 (15) |
C3—C2—H2A | 109.7 | C14—C15—C16 | 131.86 (15) |
C1—C2—H2B | 109.7 | C18—C15—C16 | 107.61 (14) |
C3—C2—H2B | 109.7 | O5—C16—C15 | 111.03 (15) |
H2A—C2—H2B | 108.2 | O5—C16—C17 | 108.47 (14) |
C2—C3—C4 | 111.04 (14) | C15—C16—C17 | 101.34 (13) |
C2—C3—H3A | 109.4 | O5—C16—H16A | 111.8 |
C4—C3—H3A | 109.4 | C15—C16—H16A | 111.8 |
C2—C3—H3B | 109.4 | C17—C16—H16A | 111.8 |
C4—C3—H3B | 109.4 | O3—C17—C16 | 106.92 (13) |
H3A—C3—H3B | 108.0 | O3—C17—H17A | 110.3 |
C3—C4—C5 | 113.29 (13) | C16—C17—H17A | 110.3 |
C3—C4—C11 | 112.19 (13) | O3—C17—H17B | 110.3 |
C5—C4—C11 | 116.90 (13) | C16—C17—H17B | 110.3 |
C3—C4—H4A | 104.3 | H17A—C17—H17B | 108.6 |
C5—C4—H4A | 104.3 | O4—C18—O3 | 121.42 (15) |
C11—C4—H4A | 104.3 | O4—C18—C15 | 128.56 (15) |
C25—C5—C8 | 107.73 (14) | O3—C18—C15 | 110.02 (14) |
C25—C5—C6 | 107.92 (14) | C20—C19—C24 | 118.24 (15) |
C8—C5—C6 | 107.59 (14) | C20—C19—C7 | 121.54 (15) |
C25—C5—C4 | 109.18 (13) | C24—C19—C7 | 120.19 (15) |
C8—C5—C4 | 108.75 (13) | O6—C20—C19 | 118.94 (15) |
C6—C5—C4 | 115.41 (14) | O6—C20—C21 | 119.81 (16) |
O1—C6—C5 | 110.53 (14) | C19—C20—C21 | 121.19 (16) |
O1—C6—H6A | 109.5 | C22—C21—C20 | 119.00 (17) |
C5—C6—H6A | 109.5 | C22—C21—H21A | 120.5 |
O1—C6—H6B | 109.5 | C20—C21—H21A | 120.5 |
C5—C6—H6B | 109.5 | C21—C22—C23 | 121.36 (17) |
H6A—C6—H6B | 108.1 | C21—C22—H22A | 119.3 |
O2—C7—O1 | 111.75 (13) | C23—C22—H22A | 119.3 |
O2—C7—C19 | 107.66 (13) | C22—C23—C24 | 119.00 (17) |
O1—C7—C19 | 109.56 (14) | C22—C23—H23A | 120.5 |
O2—C7—H7A | 109.3 | C24—C23—H23A | 120.5 |
O1—C7—H7A | 109.3 | O7—C24—C23 | 123.06 (16) |
C19—C7—H7A | 109.3 | O7—C24—C19 | 115.77 (15) |
O2—C8—C9 | 111.89 (13) | C23—C24—C19 | 121.16 (16) |
O2—C8—C5 | 110.65 (13) | C5—C25—H25A | 109.5 |
C9—C8—C5 | 113.88 (13) | C5—C25—H25B | 109.5 |
O2—C8—H8A | 106.6 | H25A—C25—H25B | 109.5 |
C9—C8—H8A | 106.6 | C5—C25—H25C | 109.5 |
C5—C8—H8A | 106.6 | H25A—C25—H25C | 109.5 |
C8—C9—C10 | 111.05 (14) | H25B—C25—H25C | 109.5 |
C8—C9—H9A | 109.4 | C11—C26—H26A | 109.5 |
C10—C9—H9A | 109.4 | C11—C26—H26B | 109.5 |
C8—C9—H9B | 109.4 | H26A—C26—H26B | 109.5 |
C10—C9—H9B | 109.4 | C11—C26—H26C | 109.5 |
H9A—C9—H9B | 108.0 | H26A—C26—H26C | 109.5 |
C9—C10—C11 | 112.59 (13) | H26B—C26—H26C | 109.5 |
C9—C10—H10A | 109.1 | C1—C27—H27A | 116.9 |
C11—C10—H10A | 109.1 | C1—C27—H27B | 121.3 |
C9—C10—H10B | 109.1 | H27A—C27—H27B | 121.6 |
C11—C10—H10B | 109.1 | O6—C28—H28A | 109.5 |
H10A—C10—H10B | 107.8 | O6—C28—H28B | 109.5 |
C10—C11—C26 | 110.30 (13) | H28A—C28—H28B | 109.5 |
C10—C11—C4 | 106.85 (13) | O6—C28—H28C | 109.5 |
C26—C11—C4 | 114.23 (13) | H28A—C28—H28C | 109.5 |
C10—C11—C12 | 109.55 (13) | H28B—C28—H28C | 109.5 |
C26—C11—C12 | 107.91 (13) | O7—C29—H29A | 109.5 |
C4—C11—C12 | 107.93 (12) | O7—C29—H29B | 109.5 |
C1—C12—C13 | 113.23 (14) | H29A—C29—H29B | 109.5 |
C1—C12—C11 | 110.00 (13) | O7—C29—H29C | 109.5 |
C13—C12—C11 | 114.65 (13) | H29A—C29—H29C | 109.5 |
C1—C12—H12A | 106.1 | H29B—C29—H29C | 109.5 |
C13—C12—H12A | 106.1 | ||
C27—C1—C2—C3 | 116.39 (19) | C4—C11—C12—C1 | −56.71 (16) |
C12—C1—C2—C3 | −58.99 (19) | C10—C11—C12—C13 | 58.35 (18) |
C1—C2—C3—C4 | 55.7 (2) | C26—C11—C12—C13 | −61.76 (18) |
C2—C3—C4—C5 | 168.86 (14) | C4—C11—C12—C13 | 174.33 (13) |
C2—C3—C4—C11 | −56.10 (19) | C1—C12—C13—C14 | 62.05 (18) |
C3—C4—C5—C25 | −59.68 (18) | C11—C12—C13—C14 | −170.61 (13) |
C11—C4—C5—C25 | 167.51 (14) | C12—C13—C14—C15 | −151.81 (17) |
C3—C4—C5—C8 | −176.98 (14) | C13—C14—C15—C18 | −176.13 (16) |
C11—C4—C5—C8 | 50.21 (18) | C13—C14—C15—C16 | 3.6 (3) |
C3—C4—C5—C6 | 62.05 (19) | C14—C15—C16—O5 | 81.8 (2) |
C11—C4—C5—C6 | −70.75 (18) | C18—C15—C16—O5 | −98.40 (16) |
C7—O1—C6—C5 | −60.78 (18) | C14—C15—C16—C17 | −163.13 (19) |
C25—C5—C6—O1 | −60.61 (17) | C18—C15—C16—C17 | 16.64 (18) |
C8—C5—C6—O1 | 55.38 (18) | C18—O3—C17—C16 | 16.51 (18) |
C4—C5—C6—O1 | 176.97 (12) | O5—C16—C17—O3 | 97.21 (16) |
C8—O2—C7—O1 | −58.31 (18) | C15—C16—C17—O3 | −19.72 (17) |
C8—O2—C7—C19 | −178.66 (13) | C17—O3—C18—O4 | 174.77 (16) |
C6—O1—C7—O2 | 61.22 (17) | C17—O3—C18—C15 | −5.52 (18) |
C6—O1—C7—C19 | −179.55 (13) | C14—C15—C18—O4 | −8.3 (3) |
C7—O2—C8—C9 | −74.39 (17) | C16—C15—C18—O4 | 171.88 (18) |
C7—O2—C8—C5 | 53.75 (18) | C14—C15—C18—O3 | 171.99 (16) |
C25—C5—C8—O2 | 65.15 (17) | C16—C15—C18—O3 | −7.81 (19) |
C6—C5—C8—O2 | −50.98 (17) | O2—C7—C19—C20 | 68.1 (2) |
C4—C5—C8—O2 | −176.63 (12) | O1—C7—C19—C20 | −53.6 (2) |
C25—C5—C8—C9 | −167.80 (14) | O2—C7—C19—C24 | −109.91 (17) |
C6—C5—C8—C9 | 76.07 (17) | O1—C7—C19—C24 | 128.37 (16) |
C4—C5—C8—C9 | −49.58 (18) | C28—O6—C20—C19 | −114.51 (18) |
O2—C8—C9—C10 | −177.91 (13) | C28—O6—C20—C21 | 68.3 (2) |
C5—C8—C9—C10 | 55.69 (18) | C24—C19—C20—O6 | −179.58 (15) |
C8—C9—C10—C11 | −59.46 (18) | C7—C19—C20—O6 | 2.3 (2) |
C9—C10—C11—C26 | −68.59 (18) | C24—C19—C20—C21 | −2.4 (2) |
C9—C10—C11—C4 | 56.11 (17) | C7—C19—C20—C21 | 179.46 (16) |
C9—C10—C11—C12 | 172.78 (13) | O6—C20—C21—C22 | 179.04 (16) |
C3—C4—C11—C10 | 173.39 (14) | C19—C20—C21—C22 | 1.9 (3) |
C5—C4—C11—C10 | −53.31 (17) | C20—C21—C22—C23 | −0.3 (3) |
C3—C4—C11—C26 | −64.34 (18) | C21—C22—C23—C24 | −0.8 (3) |
C5—C4—C11—C26 | 68.96 (18) | C29—O7—C24—C23 | −1.9 (2) |
C3—C4—C11—C12 | 55.66 (17) | C29—O7—C24—C19 | 177.44 (16) |
C5—C4—C11—C12 | −171.04 (13) | C22—C23—C24—O7 | 179.56 (16) |
C27—C1—C12—C13 | 15.0 (3) | C22—C23—C24—C19 | 0.2 (3) |
C2—C1—C12—C13 | −169.75 (14) | C20—C19—C24—O7 | −178.03 (15) |
C27—C1—C12—C11 | −114.7 (2) | C7—C19—C24—O7 | 0.1 (2) |
C2—C1—C12—C11 | 60.52 (18) | C20—C19—C24—C23 | 1.4 (3) |
C10—C11—C12—C1 | −172.69 (13) | C7—C19—C24—C23 | 179.48 (16) |
C26—C11—C12—C1 | 67.20 (16) |
D—H···A | D—H | H···A | D···A | D—H···A |
C7—H7A···O7 | 0.98 | 2.29 | 2.761 (2) | 109 |
C25—H25A···O2 | 0.96 | 2.53 | 2.939 (2) | 106 |
O5—H5A···O4i | 0.92 (4) | 1.87 (4) | 2.787 (2) | 174 (3) |
C23—H23A···Cg1ii | 0.93 | 2.82 | 3.679 (2) | 154 |
Symmetry codes: (i) x+1, y, z; (ii) x+1/2, −y−1/2, −z. |