Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807014547/ci2328sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807014547/ci2328Isup2.hkl |
CCDC reference: 648062
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).
C15H14O3 | F(000) = 1024 |
Mr = 242.26 | Dx = 1.350 Mg m−3 |
Monoclinic, P21 | Melting point = 381–383 K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 7.1615 (1) Å | Cell parameters from 7133 reflections |
b = 18.6558 (3) Å | θ = 1.1–30.0° |
c = 18.0323 (3) Å | µ = 0.09 mm−1 |
β = 98.216 (1)° | T = 100 K |
V = 2384.45 (6) Å3 | Block, orange |
Z = 8 | 0.32 × 0.20 × 0.10 mm |
Bruker SMART APEX2 CCD area-detector diffractometer | 7133 independent reflections |
Radiation source: fine-focus sealed tube | 4478 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.080 |
Detector resolution: 8.33 pixels mm-1 | θmax = 30.0°, θmin = 1.1° |
ω scans | h = −10→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2005) | k = −23→26 |
Tmin = 0.971, Tmax = 0.991 | l = −25→24 |
30798 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)] = 0.061 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.166 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0867P)2] where P = (Fo2 + 2Fc2)/3 |
7133 reflections | (Δ/σ)max = 0.001 |
661 parameters | Δρmax = 0.32 e Å−3 |
1 restraint | Δρmin = −0.23 e Å−3 |
Experimental. The data was 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 | ||
O1A | 0.6580 (4) | 0.21187 (14) | 0.70449 (15) | 0.0282 (6) | |
O2A | 0.5580 (5) | 0.05077 (16) | 0.50539 (17) | 0.0397 (8) | |
O3A | 0.5400 (5) | 0.15793 (17) | 0.40699 (16) | 0.0369 (7) | |
C1A | 0.5790 (5) | 0.2599 (2) | 0.5788 (2) | 0.0206 (8) | |
C2A | 0.6183 (5) | 0.1992 (2) | 0.6299 (2) | 0.0220 (8) | |
C3A | 0.6100 (6) | 0.1286 (2) | 0.6089 (2) | 0.0259 (9) | |
C4A | 0.5695 (6) | 0.1118 (2) | 0.5300 (2) | 0.0290 (9) | |
C5A | 0.5494 (6) | 0.1743 (2) | 0.4720 (2) | 0.0258 (9) | |
C6A | 0.5450 (5) | 0.2486 (2) | 0.5000 (2) | 0.0210 (8) | |
C7A | 0.5062 (6) | 0.3073 (2) | 0.4513 (2) | 0.0268 (9) | |
C8A | 0.4989 (6) | 0.3753 (2) | 0.4825 (2) | 0.0288 (9) | |
H8AA | 0.4713 | 0.4144 | 0.4509 | 0.035* | |
C9A | 0.5309 (6) | 0.3867 (2) | 0.5586 (2) | 0.0287 (9) | |
H9AA | 0.5256 | 0.4329 | 0.5774 | 0.034* | |
C10A | 0.5715 (5) | 0.3286 (2) | 0.6081 (2) | 0.0228 (8) | |
C11A | 0.6075 (6) | 0.3408 (2) | 0.6920 (2) | 0.0250 (8) | |
H11A | 0.6750 | 0.3864 | 0.7013 | 0.030* | |
C12A | 0.7348 (6) | 0.2819 (2) | 0.7266 (2) | 0.0296 (9) | |
H12A | 0.8582 | 0.2869 | 0.7109 | 0.036* | |
H12B | 0.7500 | 0.2860 | 0.7807 | 0.036* | |
C13A | 0.6482 (7) | 0.0684 (2) | 0.6645 (2) | 0.0349 (10) | |
H13A | 0.7416 | 0.0833 | 0.7052 | 0.052* | |
H13B | 0.6937 | 0.0274 | 0.6403 | 0.052* | |
H13C | 0.5338 | 0.0561 | 0.6835 | 0.052* | |
C14A | 0.4724 (7) | 0.2999 (3) | 0.3673 (2) | 0.0344 (10) | |
H14A | 0.4366 | 0.3455 | 0.3450 | 0.052* | |
H14B | 0.3731 | 0.2658 | 0.3532 | 0.052* | |
H14C | 0.5858 | 0.2836 | 0.3500 | 0.052* | |
C15A | 0.4225 (6) | 0.3460 (2) | 0.7260 (2) | 0.0299 (9) | |
H15A | 0.4507 | 0.3567 | 0.7785 | 0.045* | |
H15B | 0.3563 | 0.3012 | 0.7193 | 0.045* | |
H15C | 0.3452 | 0.3835 | 0.7013 | 0.045* | |
O1B | 0.0281 (6) | −0.00811 (17) | 0.47135 (18) | 0.0447 (9) | |
O2B | 0.1842 (5) | 0.08673 (19) | 0.71010 (17) | 0.0439 (8) | |
O3B | 0.0985 (4) | 0.21937 (17) | 0.65883 (17) | 0.0362 (7) | |
C1B | 0.0381 (6) | 0.1206 (2) | 0.4840 (2) | 0.0258 (9) | |
C2B | 0.0554 (6) | 0.0488 (2) | 0.5175 (2) | 0.0309 (10) | |
C3B | 0.1082 (7) | 0.0355 (2) | 0.5917 (2) | 0.0344 (10) | |
C4B | 0.1359 (6) | 0.0942 (2) | 0.6426 (2) | 0.0310 (9) | |
C5B | 0.0954 (6) | 0.1717 (2) | 0.6135 (2) | 0.0270 (9) | |
C6B | 0.0550 (6) | 0.1828 (2) | 0.5303 (2) | 0.0281 (9) | |
C7B | 0.0395 (6) | 0.2515 (2) | 0.4986 (2) | 0.0271 (9) | |
C8B | 0.0118 (6) | 0.2565 (2) | 0.4203 (3) | 0.0327 (10) | |
H8BA | 0.0028 | 0.3014 | 0.3978 | 0.039* | |
C9B | −0.0024 (6) | 0.1962 (2) | 0.3762 (2) | 0.0290 (9) | |
H9BA | −0.0181 | 0.2016 | 0.3244 | 0.035* | |
C10B | 0.0056 (6) | 0.1278 (2) | 0.4060 (2) | 0.0269 (9) | |
C11B | −0.0124 (7) | 0.0629 (2) | 0.3567 (2) | 0.0331 (10) | |
H11B | −0.1054 | 0.0734 | 0.3127 | 0.040* | |
C12B | −0.0878 (8) | 0.0028 (3) | 0.3993 (3) | 0.0422 (12) | |
H12C | −0.2159 | 0.0139 | 0.4071 | 0.051* | |
H12D | −0.0908 | −0.0409 | 0.3702 | 0.051* | |
C13B | 0.1301 (9) | −0.0389 (3) | 0.6226 (3) | 0.0489 (14) | |
H13D | 0.1818 | −0.0693 | 0.5876 | 0.073* | |
H13E | 0.0092 | −0.0570 | 0.6306 | 0.073* | |
H13F | 0.2136 | −0.0382 | 0.6692 | 0.073* | |
C14B | 0.0538 (7) | 0.3195 (2) | 0.5433 (3) | 0.0350 (11) | |
H14D | 0.1694 | 0.3195 | 0.5777 | 0.052* | |
H14E | −0.0512 | 0.3228 | 0.5708 | 0.052* | |
H14F | 0.0525 | 0.3598 | 0.5101 | 0.052* | |
C15B | 0.1747 (7) | 0.0454 (2) | 0.3298 (2) | 0.0365 (11) | |
H15D | 0.2093 | 0.0840 | 0.2992 | 0.055* | |
H15E | 0.1620 | 0.0020 | 0.3010 | 0.055* | |
H15F | 0.2707 | 0.0393 | 0.3723 | 0.055* | |
O1C | 0.4970 (4) | 0.23221 (15) | 1.19470 (15) | 0.0305 (7) | |
O2C | 0.5707 (5) | 0.40133 (17) | 1.01213 (18) | 0.0384 (8) | |
O3C | 0.6244 (4) | 0.29885 (18) | 0.91400 (17) | 0.0352 (7) | |
C1C | 0.5238 (5) | 0.1891 (2) | 1.0696 (2) | 0.0200 (8) | |
C2C | 0.5218 (6) | 0.2485 (2) | 1.1238 (2) | 0.0253 (8) | |
C3C | 0.5330 (6) | 0.3195 (2) | 1.1074 (2) | 0.0292 (9) | |
C4C | 0.5597 (6) | 0.3387 (2) | 1.0318 (2) | 0.0289 (9) | |
C5C | 0.5808 (6) | 0.2800 (2) | 0.9737 (2) | 0.0264 (9) | |
C6C | 0.5520 (6) | 0.2039 (2) | 0.9942 (2) | 0.0235 (8) | |
C7C | 0.5458 (6) | 0.1485 (2) | 0.9417 (2) | 0.0281 (9) | |
C8C | 0.5140 (6) | 0.0791 (2) | 0.9657 (2) | 0.0291 (9) | |
H8CA | 0.5122 | 0.0415 | 0.9318 | 0.035* | |
C9C | 0.4853 (6) | 0.0645 (2) | 1.0381 (2) | 0.0278 (9) | |
H9CA | 0.4622 | 0.0176 | 1.0516 | 0.033* | |
C10C | 0.4904 (5) | 0.1192 (2) | 1.0918 (2) | 0.0232 (8) | |
C11C | 0.4568 (6) | 0.1035 (2) | 1.1708 (2) | 0.0263 (9) | |
H11C | 0.3210 | 0.1059 | 1.1728 | 0.032* | |
C12C | 0.5541 (6) | 0.1611 (2) | 1.2211 (2) | 0.0303 (9) | |
H12E | 0.5240 | 0.1547 | 1.2715 | 0.036* | |
H12F | 0.6896 | 0.1564 | 1.2231 | 0.036* | |
C13C | 0.5224 (7) | 0.3783 (2) | 1.1636 (3) | 0.0379 (11) | |
H13G | 0.5332 | 0.3581 | 1.2130 | 0.057* | |
H13H | 0.4037 | 0.4027 | 1.1524 | 0.057* | |
H13I | 0.6234 | 0.4117 | 1.1613 | 0.057* | |
C14C | 0.5694 (6) | 0.1594 (3) | 0.8602 (2) | 0.0320 (10) | |
H14G | 0.5439 | 0.1153 | 0.8333 | 0.048* | |
H14H | 0.6964 | 0.1744 | 0.8571 | 0.048* | |
H14I | 0.4830 | 0.1956 | 0.8385 | 0.048* | |
C15C | 0.5297 (7) | 0.0300 (2) | 1.2000 (2) | 0.0327 (10) | |
H15G | 0.5087 | 0.0245 | 1.2511 | 0.049* | |
H15H | 0.6623 | 0.0265 | 1.1974 | 0.049* | |
H15I | 0.4637 | −0.0071 | 1.1700 | 0.049* | |
O1D | 1.0754 (5) | 0.37834 (17) | 1.05163 (17) | 0.0385 (8) | |
O2D | 0.9971 (4) | 0.16851 (17) | 1.18210 (17) | 0.0344 (7) | |
O3D | 0.9832 (4) | 0.08972 (17) | 1.05741 (17) | 0.0362 (7) | |
C1D | 1.0648 (5) | 0.2665 (2) | 0.9836 (2) | 0.0225 (8) | |
C2D | 1.0529 (6) | 0.3061 (2) | 1.0529 (2) | 0.0289 (9) | |
C3D | 1.0312 (6) | 0.2760 (2) | 1.1192 (2) | 0.0299 (9) | |
C4D | 1.0137 (6) | 0.1999 (2) | 1.1236 (2) | 0.0293 (9) | |
C5D | 1.0099 (5) | 0.1535 (2) | 1.0520 (2) | 0.0267 (9) | |
C6D | 1.0425 (5) | 0.1904 (2) | 0.9816 (2) | 0.0255 (9) | |
C7D | 1.0586 (5) | 0.1517 (2) | 0.9159 (2) | 0.0264 (9) | |
C8D | 1.1000 (6) | 0.1899 (2) | 0.8539 (2) | 0.0283 (9) | |
H8DA | 1.1119 | 0.1652 | 0.8100 | 0.034* | |
C9D | 1.1241 (5) | 0.2637 (2) | 0.8556 (2) | 0.0269 (9) | |
H9DA | 1.1552 | 0.2872 | 0.8135 | 0.032* | |
C10D | 1.1024 (6) | 0.3034 (2) | 0.9195 (2) | 0.0253 (9) | |
C11D | 1.1177 (6) | 0.3842 (2) | 0.9189 (2) | 0.0292 (9) | |
H11D | 1.2514 | 0.3974 | 0.9287 | 0.035* | |
C12D | 1.0205 (7) | 0.4143 (2) | 0.9807 (2) | 0.0362 (11) | |
H12G | 1.0501 | 0.4649 | 0.9866 | 0.043* | |
H12H | 0.8851 | 0.4099 | 0.9667 | 0.043* | |
C13D | 1.0272 (8) | 0.3190 (3) | 1.1908 (3) | 0.0398 (11) | |
H13J | 1.0288 | 0.3693 | 1.1795 | 0.060* | |
H13K | 1.1358 | 0.3072 | 1.2263 | 0.060* | |
H13L | 0.9147 | 0.3077 | 1.2116 | 0.060* | |
C14D | 1.0288 (6) | 0.0721 (2) | 0.9077 (3) | 0.0317 (10) | |
H14J | 1.0474 | 0.0576 | 0.8582 | 0.048* | |
H14K | 0.9026 | 0.0604 | 0.9157 | 0.048* | |
H14L | 1.1173 | 0.0475 | 0.9440 | 0.048* | |
C15D | 1.0303 (7) | 0.4193 (2) | 0.8452 (2) | 0.0329 (10) | |
H15J | 1.0345 | 0.4705 | 0.8506 | 0.049* | |
H15K | 0.9015 | 0.4040 | 0.8329 | 0.049* | |
H15L | 1.1000 | 0.4053 | 0.8059 | 0.049* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.0432 (17) | 0.0232 (15) | 0.0188 (14) | 0.0001 (13) | 0.0057 (12) | −0.0015 (11) |
O2A | 0.067 (2) | 0.0238 (17) | 0.0289 (17) | −0.0033 (16) | 0.0087 (16) | −0.0068 (13) |
O3A | 0.054 (2) | 0.0357 (18) | 0.0208 (15) | −0.0065 (16) | 0.0052 (14) | −0.0057 (14) |
C1A | 0.0208 (18) | 0.0224 (19) | 0.0186 (18) | −0.0016 (16) | 0.0030 (15) | 0.0022 (15) |
C2A | 0.0267 (19) | 0.025 (2) | 0.0156 (17) | 0.0025 (17) | 0.0062 (15) | 0.0032 (15) |
C3A | 0.030 (2) | 0.023 (2) | 0.027 (2) | 0.0040 (17) | 0.0085 (17) | 0.0042 (17) |
C4A | 0.039 (2) | 0.023 (2) | 0.027 (2) | −0.0039 (18) | 0.0121 (18) | −0.0056 (17) |
C5A | 0.029 (2) | 0.026 (2) | 0.023 (2) | −0.0027 (17) | 0.0049 (16) | −0.0006 (16) |
C6A | 0.0235 (19) | 0.0230 (19) | 0.0170 (17) | −0.0015 (16) | 0.0047 (15) | 0.0006 (15) |
C7A | 0.028 (2) | 0.028 (2) | 0.025 (2) | 0.0008 (18) | 0.0066 (17) | 0.0029 (18) |
C8A | 0.034 (2) | 0.027 (2) | 0.025 (2) | 0.0002 (18) | 0.0045 (18) | 0.0079 (17) |
C9A | 0.033 (2) | 0.022 (2) | 0.031 (2) | 0.0010 (18) | 0.0036 (18) | 0.0031 (17) |
C10A | 0.0230 (19) | 0.026 (2) | 0.0197 (19) | −0.0022 (16) | 0.0038 (16) | −0.0002 (15) |
C11A | 0.029 (2) | 0.0217 (19) | 0.0238 (19) | −0.0052 (17) | 0.0027 (17) | −0.0030 (17) |
C12A | 0.036 (2) | 0.030 (2) | 0.022 (2) | −0.0030 (18) | 0.0017 (18) | −0.0050 (17) |
C13A | 0.050 (3) | 0.025 (2) | 0.033 (2) | 0.001 (2) | 0.016 (2) | 0.0028 (18) |
C14A | 0.045 (3) | 0.038 (3) | 0.019 (2) | 0.000 (2) | 0.0018 (19) | 0.0070 (18) |
C15A | 0.034 (2) | 0.030 (2) | 0.027 (2) | 0.0034 (19) | 0.0075 (18) | 0.0001 (18) |
O1B | 0.081 (3) | 0.0230 (17) | 0.0297 (17) | −0.0059 (16) | 0.0055 (17) | −0.0043 (14) |
O2B | 0.064 (2) | 0.044 (2) | 0.0234 (16) | 0.0118 (18) | 0.0046 (15) | −0.0008 (14) |
O3B | 0.0461 (19) | 0.0329 (17) | 0.0314 (16) | −0.0068 (15) | 0.0112 (14) | −0.0119 (14) |
C1B | 0.032 (2) | 0.0202 (19) | 0.027 (2) | 0.0000 (17) | 0.0102 (17) | −0.0037 (16) |
C2B | 0.044 (3) | 0.023 (2) | 0.028 (2) | −0.0015 (19) | 0.0096 (19) | −0.0015 (18) |
C3B | 0.046 (3) | 0.028 (2) | 0.029 (2) | 0.002 (2) | 0.009 (2) | 0.0022 (18) |
C4B | 0.036 (2) | 0.032 (2) | 0.027 (2) | 0.0004 (19) | 0.0077 (18) | −0.0002 (18) |
C5B | 0.027 (2) | 0.030 (2) | 0.025 (2) | −0.0014 (18) | 0.0079 (17) | −0.0020 (18) |
C6B | 0.031 (2) | 0.023 (2) | 0.032 (2) | −0.0035 (18) | 0.0092 (18) | −0.0009 (18) |
C7B | 0.025 (2) | 0.022 (2) | 0.035 (2) | 0.0012 (17) | 0.0065 (18) | −0.0022 (17) |
C8B | 0.035 (2) | 0.026 (2) | 0.037 (2) | −0.0004 (19) | 0.006 (2) | 0.0015 (19) |
C9B | 0.031 (2) | 0.032 (2) | 0.024 (2) | −0.0024 (19) | 0.0017 (17) | 0.0003 (18) |
C10B | 0.028 (2) | 0.024 (2) | 0.029 (2) | −0.0013 (18) | 0.0048 (17) | −0.0038 (17) |
C11B | 0.043 (3) | 0.032 (2) | 0.024 (2) | 0.001 (2) | 0.0022 (19) | −0.0055 (18) |
C12B | 0.063 (3) | 0.026 (2) | 0.038 (3) | −0.011 (2) | 0.006 (2) | −0.004 (2) |
C13B | 0.086 (4) | 0.028 (2) | 0.034 (3) | 0.006 (3) | 0.013 (3) | 0.001 (2) |
C14B | 0.037 (2) | 0.024 (2) | 0.044 (3) | −0.0013 (19) | 0.006 (2) | −0.0072 (19) |
C15B | 0.051 (3) | 0.029 (2) | 0.031 (2) | 0.006 (2) | 0.008 (2) | −0.0076 (19) |
O1C | 0.0478 (19) | 0.0247 (15) | 0.0206 (14) | 0.0017 (14) | 0.0103 (13) | 0.0032 (12) |
O2C | 0.0460 (19) | 0.0268 (17) | 0.0431 (19) | 0.0019 (14) | 0.0085 (16) | 0.0098 (15) |
O3C | 0.0364 (17) | 0.0425 (18) | 0.0273 (16) | 0.0010 (15) | 0.0069 (13) | 0.0079 (14) |
C1C | 0.0202 (17) | 0.0201 (19) | 0.0192 (18) | 0.0030 (15) | 0.0011 (15) | 0.0032 (15) |
C2C | 0.030 (2) | 0.023 (2) | 0.0225 (19) | 0.0009 (17) | 0.0028 (16) | −0.0019 (16) |
C3C | 0.035 (2) | 0.024 (2) | 0.030 (2) | 0.0029 (18) | 0.0077 (18) | −0.0028 (17) |
C4C | 0.025 (2) | 0.029 (2) | 0.031 (2) | 0.0011 (19) | 0.0028 (18) | 0.0077 (19) |
C5C | 0.0195 (19) | 0.032 (2) | 0.027 (2) | 0.0000 (17) | −0.0001 (16) | 0.0072 (18) |
C6C | 0.0252 (19) | 0.028 (2) | 0.0167 (18) | −0.0012 (17) | 0.0016 (15) | 0.0031 (15) |
C7C | 0.0234 (19) | 0.035 (2) | 0.026 (2) | 0.0015 (18) | 0.0031 (16) | 0.0004 (18) |
C8C | 0.030 (2) | 0.027 (2) | 0.031 (2) | −0.0013 (18) | 0.0037 (18) | −0.0072 (18) |
C9C | 0.029 (2) | 0.023 (2) | 0.031 (2) | −0.0042 (18) | 0.0033 (18) | 0.0002 (17) |
C10C | 0.0233 (19) | 0.023 (2) | 0.023 (2) | 0.0024 (16) | 0.0020 (16) | 0.0020 (16) |
C11C | 0.027 (2) | 0.026 (2) | 0.026 (2) | 0.0042 (17) | 0.0069 (17) | 0.0080 (17) |
C12C | 0.040 (2) | 0.026 (2) | 0.027 (2) | 0.0025 (19) | 0.0081 (18) | 0.0050 (18) |
C13C | 0.055 (3) | 0.025 (2) | 0.033 (2) | 0.002 (2) | 0.006 (2) | −0.0042 (19) |
C14C | 0.036 (2) | 0.045 (3) | 0.0162 (19) | 0.004 (2) | 0.0069 (17) | −0.0010 (18) |
C15C | 0.044 (3) | 0.025 (2) | 0.029 (2) | 0.007 (2) | 0.0064 (19) | 0.0093 (18) |
O1D | 0.059 (2) | 0.0290 (17) | 0.0270 (17) | −0.0052 (16) | 0.0044 (15) | −0.0035 (13) |
O2D | 0.0378 (17) | 0.0371 (18) | 0.0290 (16) | 0.0044 (14) | 0.0070 (13) | 0.0092 (14) |
O3D | 0.0417 (18) | 0.0303 (18) | 0.0378 (18) | 0.0000 (15) | 0.0105 (15) | 0.0035 (14) |
C1D | 0.0200 (19) | 0.025 (2) | 0.0218 (19) | −0.0001 (16) | 0.0006 (15) | 0.0025 (16) |
C2D | 0.032 (2) | 0.027 (2) | 0.028 (2) | 0.0028 (18) | 0.0054 (18) | −0.0015 (18) |
C3D | 0.029 (2) | 0.032 (2) | 0.028 (2) | 0.0044 (18) | 0.0040 (18) | 0.0018 (18) |
C4D | 0.0230 (19) | 0.039 (3) | 0.027 (2) | 0.0046 (19) | 0.0056 (17) | 0.0049 (19) |
C5D | 0.0233 (19) | 0.029 (2) | 0.027 (2) | 0.0055 (18) | 0.0015 (16) | 0.0042 (18) |
C6D | 0.0201 (18) | 0.030 (2) | 0.026 (2) | 0.0022 (17) | 0.0037 (16) | −0.0015 (17) |
C7D | 0.0226 (18) | 0.028 (2) | 0.029 (2) | 0.0035 (17) | 0.0014 (16) | 0.0006 (18) |
C8D | 0.027 (2) | 0.031 (2) | 0.027 (2) | 0.0009 (18) | 0.0027 (17) | −0.0021 (18) |
C9D | 0.023 (2) | 0.037 (2) | 0.022 (2) | 0.0035 (18) | 0.0043 (16) | 0.0012 (17) |
C10D | 0.026 (2) | 0.026 (2) | 0.024 (2) | 0.0007 (17) | 0.0022 (16) | 0.0015 (17) |
C11D | 0.034 (2) | 0.025 (2) | 0.029 (2) | −0.0011 (18) | 0.0035 (18) | 0.0031 (17) |
C12D | 0.053 (3) | 0.024 (2) | 0.032 (2) | 0.004 (2) | 0.006 (2) | 0.0002 (19) |
C13D | 0.055 (3) | 0.035 (3) | 0.031 (2) | 0.002 (2) | 0.011 (2) | −0.003 (2) |
C14D | 0.037 (2) | 0.021 (2) | 0.036 (2) | 0.0029 (18) | 0.0053 (19) | −0.0009 (18) |
C15D | 0.043 (3) | 0.026 (2) | 0.031 (2) | 0.002 (2) | 0.007 (2) | 0.0071 (18) |
O1A—C2A | 1.354 (5) | O1C—C2C | 1.351 (5) |
O1A—C12A | 1.450 (5) | O1C—C12C | 1.448 (5) |
O2A—C4A | 1.221 (5) | O2C—C4C | 1.227 (5) |
O3A—C5A | 1.204 (5) | O3C—C5C | 1.214 (5) |
C1A—C10A | 1.391 (6) | C1C—C10C | 1.394 (6) |
C1A—C6A | 1.422 (5) | C1C—C6C | 1.430 (5) |
C1A—C2A | 1.463 (5) | C1C—C2C | 1.480 (6) |
C2A—C3A | 1.369 (6) | C2C—C3C | 1.361 (6) |
C3A—C4A | 1.445 (6) | C3C—C4C | 1.449 (6) |
C3A—C13A | 1.505 (6) | C3C—C13C | 1.504 (6) |
C4A—C5A | 1.559 (6) | C4C—C5C | 1.536 (6) |
C5A—C6A | 1.477 (6) | C5C—C6C | 1.490 (6) |
C6A—C7A | 1.407 (6) | C6C—C7C | 1.398 (6) |
C7A—C8A | 1.391 (6) | C7C—C8C | 1.394 (6) |
C7A—C14A | 1.506 (6) | C7C—C14C | 1.517 (6) |
C8A—C9A | 1.374 (6) | C8C—C9C | 1.377 (6) |
C8A—H8AA | 0.93 | C8C—H8CA | 0.93 |
C9A—C10A | 1.407 (6) | C9C—C10C | 1.404 (6) |
C9A—H9AA | 0.93 | C9C—H9CA | 0.93 |
C10A—C11A | 1.515 (5) | C10C—C11C | 1.507 (5) |
C11A—C12A | 1.505 (6) | C11C—C12C | 1.512 (6) |
C11A—C15A | 1.540 (6) | C11C—C15C | 1.534 (6) |
C11A—H11A | 0.98 | C11C—H11C | 0.98 |
C12A—H12A | 0.97 | C12C—H12E | 0.97 |
C12A—H12B | 0.97 | C12C—H12F | 0.97 |
C13A—H13A | 0.96 | C13C—H13G | 0.96 |
C13A—H13B | 0.96 | C13C—H13H | 0.96 |
C13A—H13C | 0.96 | C13C—H13I | 0.96 |
C14A—H14A | 0.96 | C14C—H14G | 0.96 |
C14A—H14B | 0.96 | C14C—H14H | 0.96 |
C14A—H14C | 0.96 | C14C—H14I | 0.96 |
C15A—H15A | 0.96 | C15C—H15G | 0.96 |
C15A—H15B | 0.96 | C15C—H15H | 0.96 |
C15A—H15C | 0.96 | C15C—H15I | 0.96 |
O1B—C2B | 1.347 (5) | O1D—C2D | 1.359 (5) |
O1B—C12B | 1.452 (6) | O1D—C12D | 1.448 (5) |
O2B—C4B | 1.226 (5) | O2D—C4D | 1.227 (5) |
O3B—C5B | 1.207 (5) | O3D—C5D | 1.211 (5) |
C1B—C10B | 1.400 (6) | C1D—C10D | 1.404 (6) |
C1B—C6B | 1.424 (6) | C1D—C6D | 1.428 (6) |
C1B—C2B | 1.467 (6) | C1D—C2D | 1.464 (6) |
C2B—C3B | 1.360 (6) | C2D—C3D | 1.349 (6) |
C3B—C4B | 1.424 (6) | C3D—C4D | 1.430 (6) |
C3B—C13B | 1.495 (7) | C3D—C13D | 1.523 (6) |
C4B—C5B | 1.551 (6) | C4D—C5D | 1.551 (6) |
C5B—C6B | 1.500 (6) | C5D—C6D | 1.493 (6) |
C6B—C7B | 1.403 (6) | C6D—C7D | 1.407 (6) |
C7B—C8B | 1.399 (6) | C7D—C8D | 1.393 (6) |
C7B—C14B | 1.499 (6) | C7D—C14D | 1.504 (6) |
C8B—C9B | 1.373 (6) | C8D—C9D | 1.389 (6) |
C8B—H8BA | 0.93 | C8D—H8DA | 0.93 |
C9B—C10B | 1.383 (6) | C9D—C10D | 1.396 (6) |
C9B—H9BA | 0.93 | C9D—H9DA | 0.93 |
C10B—C11B | 1.496 (6) | C10D—C11D | 1.512 (6) |
C11B—C12B | 1.502 (6) | C11D—C12D | 1.504 (6) |
C11B—C15B | 1.524 (6) | C11D—C15D | 1.532 (6) |
C11B—H11B | 0.98 | C11D—H11D | 0.98 |
C12B—H12C | 0.97 | C12D—H12G | 0.97 |
C12B—H12D | 0.97 | C12D—H12H | 0.97 |
C13B—H13D | 0.96 | C13D—H13J | 0.96 |
C13B—H13E | 0.96 | C13D—H13K | 0.96 |
C13B—H13F | 0.96 | C13D—H13L | 0.96 |
C14B—H14D | 0.96 | C14D—H14J | 0.96 |
C14B—H14E | 0.96 | C14D—H14K | 0.96 |
C14B—H14F | 0.96 | C14D—H14L | 0.96 |
C15B—H15D | 0.96 | C15D—H15J | 0.96 |
C15B—H15E | 0.96 | C15D—H15K | 0.96 |
C15B—H15F | 0.96 | C15D—H15L | 0.96 |
C2A—O1A—C12A | 116.5 (3) | C2C—O1C—C12C | 116.7 (3) |
C10A—C1A—C6A | 120.4 (3) | C10C—C1C—C6C | 120.5 (4) |
C10A—C1A—C2A | 119.2 (3) | C10C—C1C—C2C | 119.5 (3) |
C6A—C1A—C2A | 120.3 (3) | C6C—C1C—C2C | 120.0 (3) |
O1A—C2A—C3A | 115.9 (3) | O1C—C2C—C3C | 116.4 (4) |
O1A—C2A—C1A | 119.0 (3) | O1C—C2C—C1C | 118.1 (3) |
C3A—C2A—C1A | 125.0 (4) | C3C—C2C—C1C | 125.4 (4) |
C2A—C3A—C4A | 118.5 (4) | C2C—C3C—C4C | 117.7 (4) |
C2A—C3A—C13A | 122.5 (4) | C2C—C3C—C13C | 123.6 (4) |
C4A—C3A—C13A | 119.0 (4) | C4C—C3C—C13C | 118.7 (4) |
O2A—C4A—C3A | 123.7 (4) | O2C—C4C—C3C | 122.0 (4) |
O2A—C4A—C5A | 117.3 (4) | O2C—C4C—C5C | 117.7 (4) |
C3A—C4A—C5A | 118.9 (4) | C3C—C4C—C5C | 120.3 (4) |
O3A—C5A—C6A | 124.7 (4) | O3C—C5C—C6C | 123.9 (4) |
O3A—C5A—C4A | 116.8 (4) | O3C—C5C—C4C | 117.5 (4) |
C6A—C5A—C4A | 118.5 (3) | C6C—C5C—C4C | 118.6 (3) |
C7A—C6A—C1A | 119.9 (4) | C7C—C6C—C1C | 120.4 (4) |
C7A—C6A—C5A | 121.9 (3) | C7C—C6C—C5C | 122.0 (4) |
C1A—C6A—C5A | 118.2 (3) | C1C—C6C—C5C | 117.6 (4) |
C8A—C7A—C6A | 118.1 (4) | C8C—C7C—C6C | 117.8 (4) |
C8A—C7A—C14A | 118.8 (4) | C8C—C7C—C14C | 118.2 (4) |
C6A—C7A—C14A | 123.1 (4) | C6C—C7C—C14C | 124.0 (4) |
C9A—C8A—C7A | 122.3 (4) | C9C—C8C—C7C | 122.1 (4) |
C9A—C8A—H8AA | 118.8 | C9C—C8C—H8CA | 118.9 |
C7A—C8A—H8AA | 118.8 | C7C—C8C—H8CA | 118.9 |
C8A—C9A—C10A | 120.3 (4) | C8C—C9C—C10C | 121.1 (4) |
C8A—C9A—H9AA | 119.9 | C8C—C9C—H9CA | 119.4 |
C10A—C9A—H9AA | 119.9 | C10C—C9C—H9CA | 119.4 |
C1A—C10A—C9A | 118.9 (4) | C1C—C10C—C9C | 118.0 (4) |
C1A—C10A—C11A | 120.5 (3) | C1C—C10C—C11C | 120.7 (4) |
C9A—C10A—C11A | 120.6 (4) | C9C—C10C—C11C | 121.2 (4) |
C12A—C11A—C10A | 108.1 (3) | C10C—C11C—C12C | 107.9 (3) |
C12A—C11A—C15A | 112.7 (4) | C10C—C11C—C15C | 114.0 (3) |
C10A—C11A—C15A | 111.9 (3) | C12C—C11C—C15C | 108.9 (3) |
C12A—C11A—H11A | 108.0 | C10C—C11C—H11C | 108.6 |
C10A—C11A—H11A | 108.0 | C12C—C11C—H11C | 108.6 |
C15A—C11A—H11A | 108.0 | C15C—C11C—H11C | 108.6 |
O1A—C12A—C11A | 111.2 (3) | O1C—C12C—C11C | 111.7 (3) |
O1A—C12A—H12A | 109.4 | O1C—C12C—H12E | 109.3 |
C11A—C12A—H12A | 109.4 | C11C—C12C—H12E | 109.3 |
O1A—C12A—H12B | 109.4 | O1C—C12C—H12F | 109.3 |
C11A—C12A—H12B | 109.4 | C11C—C12C—H12F | 109.3 |
H12A—C12A—H12B | 108.0 | H12E—C12C—H12F | 107.9 |
C3A—C13A—H13A | 109.5 | C3C—C13C—H13G | 109.5 |
C3A—C13A—H13B | 109.5 | C3C—C13C—H13H | 109.5 |
H13A—C13A—H13B | 109.5 | H13G—C13C—H13H | 109.5 |
C3A—C13A—H13C | 109.5 | C3C—C13C—H13I | 109.5 |
H13A—C13A—H13C | 109.5 | H13G—C13C—H13I | 109.5 |
H13B—C13A—H13C | 109.5 | H13H—C13C—H13I | 109.5 |
C7A—C14A—H14A | 109.5 | C7C—C14C—H14G | 109.5 |
C7A—C14A—H14B | 109.5 | C7C—C14C—H14H | 109.5 |
H14A—C14A—H14B | 109.5 | H14G—C14C—H14H | 109.5 |
C7A—C14A—H14C | 109.5 | C7C—C14C—H14I | 109.5 |
H14A—C14A—H14C | 109.5 | H14G—C14C—H14I | 109.5 |
H14B—C14A—H14C | 109.5 | H14H—C14C—H14I | 109.5 |
C11A—C15A—H15A | 109.5 | C11C—C15C—H15G | 109.5 |
C11A—C15A—H15B | 109.5 | C11C—C15C—H15H | 109.5 |
H15A—C15A—H15B | 109.5 | H15G—C15C—H15H | 109.5 |
C11A—C15A—H15C | 109.5 | C11C—C15C—H15I | 109.5 |
H15A—C15A—H15C | 109.5 | H15G—C15C—H15I | 109.5 |
H15B—C15A—H15C | 109.5 | H15H—C15C—H15I | 109.5 |
C2B—O1B—C12B | 117.1 (4) | C2D—O1D—C12D | 117.1 (3) |
C10B—C1B—C6B | 119.9 (4) | C10D—C1D—C6D | 120.0 (4) |
C10B—C1B—C2B | 119.6 (4) | C10D—C1D—C2D | 119.8 (4) |
C6B—C1B—C2B | 120.5 (4) | C6D—C1D—C2D | 120.1 (4) |
O1B—C2B—C3B | 117.4 (4) | C3D—C2D—O1D | 117.1 (4) |
O1B—C2B—C1B | 118.0 (4) | C3D—C2D—C1D | 125.1 (4) |
C3B—C2B—C1B | 124.5 (4) | O1D—C2D—C1D | 117.7 (4) |
C2B—C3B—C4B | 119.1 (4) | C2D—C3D—C4D | 118.9 (4) |
C2B—C3B—C13B | 122.4 (4) | C2D—C3D—C13D | 123.4 (4) |
C4B—C3B—C13B | 118.5 (4) | C4D—C3D—C13D | 117.7 (4) |
O2B—C4B—C3B | 123.1 (4) | O2D—C4D—C3D | 122.8 (4) |
O2B—C4B—C5B | 117.1 (4) | O2D—C4D—C5D | 117.2 (4) |
C3B—C4B—C5B | 119.8 (4) | C3D—C4D—C5D | 120.0 (4) |
O3B—C5B—C6B | 123.9 (4) | O3D—C5D—C6D | 124.6 (4) |
O3B—C5B—C4B | 118.3 (4) | O3D—C5D—C4D | 117.7 (4) |
C6B—C5B—C4B | 117.8 (4) | C6D—C5D—C4D | 117.6 (4) |
C7B—C6B—C1B | 120.7 (4) | C7D—C6D—C1D | 120.6 (4) |
C7B—C6B—C5B | 121.8 (4) | C7D—C6D—C5D | 121.4 (4) |
C1B—C6B—C5B | 117.5 (4) | C1D—C6D—C5D | 117.9 (4) |
C8B—C7B—C6B | 117.6 (4) | C8D—C7D—C6D | 117.7 (4) |
C8B—C7B—C14B | 118.4 (4) | C8D—C7D—C14D | 118.0 (4) |
C6B—C7B—C14B | 124.0 (4) | C6D—C7D—C14D | 124.2 (4) |
C9B—C8B—C7B | 121.2 (4) | C9D—C8D—C7D | 122.0 (4) |
C9B—C8B—H8BA | 119.4 | C9D—C8D—H8DA | 119.0 |
C7B—C8B—H8BA | 119.4 | C7D—C8D—H8DA | 119.0 |
C8B—C9B—C10B | 122.3 (4) | C8D—C9D—C10D | 121.1 (4) |
C8B—C9B—H9BA | 118.8 | C8D—C9D—H9DA | 119.4 |
C10B—C9B—H9BA | 118.8 | C10D—C9D—H9DA | 119.4 |
C9B—C10B—C1B | 118.1 (4) | C9D—C10D—C1D | 118.4 (4) |
C9B—C10B—C11B | 121.4 (4) | C9D—C10D—C11D | 120.5 (4) |
C1B—C10B—C11B | 120.5 (4) | C1D—C10D—C11D | 121.1 (4) |
C10B—C11B—C12B | 107.9 (4) | C12D—C11D—C10D | 109.0 (4) |
C10B—C11B—C15B | 110.9 (4) | C12D—C11D—C15D | 108.0 (4) |
C12B—C11B—C15B | 113.6 (4) | C10D—C11D—C15D | 114.2 (4) |
C10B—C11B—H11B | 108.1 | C12D—C11D—H11D | 108.5 |
C12B—C11B—H11B | 108.1 | C10D—C11D—H11D | 108.5 |
C15B—C11B—H11B | 108.1 | C15D—C11D—H11D | 108.5 |
O1B—C12B—C11B | 111.2 (4) | O1D—C12D—C11D | 112.7 (4) |
O1B—C12B—H12C | 109.4 | O1D—C12D—H12G | 109.1 |
C11B—C12B—H12C | 109.4 | C11D—C12D—H12G | 109.1 |
O1B—C12B—H12D | 109.4 | O1D—C12D—H12H | 109.1 |
C11B—C12B—H12D | 109.4 | C11D—C12D—H12H | 109.1 |
H12C—C12B—H12D | 108.0 | H12G—C12D—H12H | 107.8 |
C3B—C13B—H13D | 109.5 | C3D—C13D—H13J | 109.5 |
C3B—C13B—H13E | 109.5 | C3D—C13D—H13K | 109.5 |
H13D—C13B—H13E | 109.5 | H13J—C13D—H13K | 109.5 |
C3B—C13B—H13F | 109.5 | C3D—C13D—H13L | 109.5 |
H13D—C13B—H13F | 109.5 | H13J—C13D—H13L | 109.5 |
H13E—C13B—H13F | 109.5 | H13K—C13D—H13L | 109.5 |
C7B—C14B—H14D | 109.5 | C7D—C14D—H14J | 109.5 |
C7B—C14B—H14E | 109.5 | C7D—C14D—H14K | 109.5 |
H14D—C14B—H14E | 109.5 | H14J—C14D—H14K | 109.5 |
C7B—C14B—H14F | 109.5 | C7D—C14D—H14L | 109.5 |
H14D—C14B—H14F | 109.5 | H14J—C14D—H14L | 109.5 |
H14E—C14B—H14F | 109.5 | H14K—C14D—H14L | 109.5 |
C11B—C15B—H15D | 109.5 | C11D—C15D—H15J | 109.5 |
C11B—C15B—H15E | 109.5 | C11D—C15D—H15K | 109.5 |
H15D—C15B—H15E | 109.5 | H15J—C15D—H15K | 109.5 |
C11B—C15B—H15F | 109.5 | C11D—C15D—H15L | 109.5 |
H15D—C15B—H15F | 109.5 | H15J—C15D—H15L | 109.5 |
H15E—C15B—H15F | 109.5 | H15K—C15D—H15L | 109.5 |
C12A—O1A—C2A—C3A | 158.0 (4) | C12C—O1C—C2C—C3C | −157.6 (4) |
C12A—O1A—C2A—C1A | −24.9 (5) | C12C—O1C—C2C—C1C | 25.8 (5) |
C10A—C1A—C2A—O1A | −4.0 (5) | C10C—C1C—C2C—O1C | 3.4 (6) |
C6A—C1A—C2A—O1A | 177.3 (3) | C6C—C1C—C2C—O1C | −179.2 (3) |
C10A—C1A—C2A—C3A | 172.8 (4) | C10C—C1C—C2C—C3C | −172.9 (4) |
C6A—C1A—C2A—C3A | −6.0 (6) | C6C—C1C—C2C—C3C | 4.5 (6) |
O1A—C2A—C3A—C4A | −179.6 (3) | O1C—C2C—C3C—C4C | 180.0 (4) |
C1A—C2A—C3A—C4A | 3.5 (6) | C1C—C2C—C3C—C4C | −3.6 (7) |
O1A—C2A—C3A—C13A | −1.8 (6) | O1C—C2C—C3C—C13C | 1.0 (7) |
C1A—C2A—C3A—C13A | −178.7 (4) | C1C—C2C—C3C—C13C | 177.4 (4) |
C2A—C3A—C4A—O2A | −179.6 (4) | C2C—C3C—C4C—O2C | 179.8 (4) |
C13A—C3A—C4A—O2A | 2.5 (7) | C13C—C3C—C4C—O2C | −1.2 (7) |
C2A—C3A—C4A—C5A | 3.8 (6) | C2C—C3C—C4C—C5C | −2.0 (6) |
C13A—C3A—C4A—C5A | −174.1 (4) | C13C—C3C—C4C—C5C | 177.0 (4) |
O2A—C4A—C5A—O3A | −6.2 (6) | O2C—C4C—C5C—O3C | 6.6 (6) |
C3A—C4A—C5A—O3A | 170.7 (4) | C3C—C4C—C5C—O3C | −171.7 (4) |
O2A—C4A—C5A—C6A | 174.4 (4) | O2C—C4C—C5C—C6C | −175.0 (4) |
C3A—C4A—C5A—C6A | −8.7 (6) | C3C—C4C—C5C—C6C | 6.7 (6) |
C10A—C1A—C6A—C7A | 0.9 (6) | C10C—C1C—C6C—C7C | 0.2 (6) |
C2A—C1A—C6A—C7A | 179.7 (4) | C2C—C1C—C6C—C7C | −177.1 (4) |
C10A—C1A—C6A—C5A | −178.3 (4) | C10C—C1C—C6C—C5C | 178.1 (4) |
C2A—C1A—C6A—C5A | 0.4 (5) | C2C—C1C—C6C—C5C | 0.7 (5) |
O3A—C5A—C6A—C7A | 7.8 (6) | O3C—C5C—C6C—C7C | −9.7 (6) |
C4A—C5A—C6A—C7A | −172.8 (4) | C4C—C5C—C6C—C7C | 171.9 (4) |
O3A—C5A—C6A—C1A | −173.0 (4) | O3C—C5C—C6C—C1C | 172.5 (4) |
C4A—C5A—C6A—C1A | 6.4 (5) | C4C—C5C—C6C—C1C | −5.8 (5) |
C1A—C6A—C7A—C8A | −1.2 (6) | C1C—C6C—C7C—C8C | −0.9 (6) |
C5A—C6A—C7A—C8A | 178.0 (4) | C5C—C6C—C7C—C8C | −178.6 (4) |
C1A—C6A—C7A—C14A | 178.8 (4) | C1C—C6C—C7C—C14C | 178.5 (4) |
C5A—C6A—C7A—C14A | −2.0 (6) | C5C—C6C—C7C—C14C | 0.8 (6) |
C6A—C7A—C8A—C9A | 1.0 (6) | C6C—C7C—C8C—C9C | 1.4 (6) |
C14A—C7A—C8A—C9A | −179.0 (4) | C14C—C7C—C8C—C9C | −178.0 (4) |
C7A—C8A—C9A—C10A | −0.5 (7) | C7C—C8C—C9C—C10C | −1.3 (6) |
C6A—C1A—C10A—C9A | −0.3 (6) | C6C—C1C—C10C—C9C | −0.1 (6) |
C2A—C1A—C10A—C9A | −179.1 (4) | C2C—C1C—C10C—C9C | 177.3 (4) |
C6A—C1A—C10A—C11A | 179.9 (3) | C6C—C1C—C10C—C11C | −178.8 (4) |
C2A—C1A—C10A—C11A | 1.2 (5) | C2C—C1C—C10C—C11C | −1.4 (6) |
C8A—C9A—C10A—C1A | 0.1 (6) | C8C—C9C—C10C—C1C | 0.5 (6) |
C8A—C9A—C10A—C11A | 179.8 (4) | C8C—C9C—C10C—C11C | 179.3 (4) |
C1A—C10A—C11A—C12A | 27.4 (5) | C1C—C10C—C11C—C12C | −26.4 (5) |
C9A—C10A—C11A—C12A | −152.4 (4) | C9C—C10C—C11C—C12C | 154.9 (4) |
C1A—C10A—C11A—C15A | −97.3 (4) | C1C—C10C—C11C—C15C | −147.6 (4) |
C9A—C10A—C11A—C15A | 83.0 (5) | C9C—C10C—C11C—C15C | 33.7 (5) |
C2A—O1A—C12A—C11A | 55.5 (5) | C2C—O1C—C12C—C11C | −56.1 (5) |
C10A—C11A—C12A—O1A | −53.7 (4) | C10C—C11C—C12C—O1C | 53.4 (4) |
C15A—C11A—C12A—O1A | 70.5 (4) | C15C—C11C—C12C—O1C | 177.7 (3) |
C12B—O1B—C2B—C3B | 159.2 (4) | C12D—O1D—C2D—C3D | −154.7 (4) |
C12B—O1B—C2B—C1B | −24.6 (6) | C12D—O1D—C2D—C1D | 28.8 (6) |
C10B—C1B—C2B—O1B | −3.8 (6) | C10D—C1D—C2D—C3D | −175.0 (4) |
C6B—C1B—C2B—O1B | 176.5 (4) | C6D—C1D—C2D—C3D | 3.6 (7) |
C10B—C1B—C2B—C3B | 172.1 (4) | C10D—C1D—C2D—O1D | 1.3 (6) |
C6B—C1B—C2B—C3B | −7.7 (7) | C6D—C1D—C2D—O1D | 179.9 (4) |
O1B—C2B—C3B—C4B | −179.1 (4) | O1D—C2D—C3D—C4D | −177.8 (4) |
C1B—C2B—C3B—C4B | 5.0 (7) | C1D—C2D—C3D—C4D | −1.5 (7) |
O1B—C2B—C3B—C13B | −1.9 (7) | O1D—C2D—C3D—C13D | 1.2 (7) |
C1B—C2B—C3B—C13B | −177.8 (5) | C1D—C2D—C3D—C13D | 177.5 (4) |
C2B—C3B—C4B—O2B | −179.7 (4) | C2D—C3D—C4D—O2D | 178.6 (4) |
C13B—C3B—C4B—O2B | 3.0 (7) | C13D—C3D—C4D—O2D | −0.5 (7) |
C2B—C3B—C4B—C5B | 3.2 (6) | C2D—C3D—C4D—C5D | −3.0 (6) |
C13B—C3B—C4B—C5B | −174.1 (4) | C13D—C3D—C4D—C5D | 177.9 (4) |
O2B—C4B—C5B—O3B | −5.9 (6) | O2D—C4D—C5D—O3D | 3.0 (6) |
C3B—C4B—C5B—O3B | 171.4 (4) | C3D—C4D—C5D—O3D | −175.5 (4) |
O2B—C4B—C5B—C6B | 174.0 (4) | O2D—C4D—C5D—C6D | −176.1 (4) |
C3B—C4B—C5B—C6B | −8.7 (6) | C3D—C4D—C5D—C6D | 5.4 (6) |
C10B—C1B—C6B—C7B | −0.1 (6) | C10D—C1D—C6D—C7D | 0.3 (6) |
C2B—C1B—C6B—C7B | 179.7 (4) | C2D—C1D—C6D—C7D | −178.3 (4) |
C10B—C1B—C6B—C5B | −178.3 (4) | C10D—C1D—C6D—C5D | 177.7 (4) |
C2B—C1B—C6B—C5B | 1.5 (6) | C2D—C1D—C6D—C5D | −0.9 (6) |
O3B—C5B—C6B—C7B | 7.8 (7) | O3D—C5D—C6D—C7D | −4.9 (6) |
C4B—C5B—C6B—C7B | −172.1 (4) | C4D—C5D—C6D—C7D | 174.1 (4) |
O3B—C5B—C6B—C1B | −174.0 (4) | O3D—C5D—C6D—C1D | 177.7 (4) |
C4B—C5B—C6B—C1B | 6.1 (6) | C4D—C5D—C6D—C1D | −3.3 (5) |
C1B—C6B—C7B—C8B | −1.5 (6) | C1D—C6D—C7D—C8D | 1.1 (6) |
C5B—C6B—C7B—C8B | 176.6 (4) | C5D—C6D—C7D—C8D | −176.3 (4) |
C1B—C6B—C7B—C14B | 179.4 (4) | C1D—C6D—C7D—C14D | −177.1 (4) |
C5B—C6B—C7B—C14B | −2.4 (6) | C5D—C6D—C7D—C14D | 5.5 (6) |
C6B—C7B—C8B—C9B | 0.9 (6) | C6D—C7D—C8D—C9D | −0.3 (6) |
C14B—C7B—C8B—C9B | 180.0 (4) | C14D—C7D—C8D—C9D | 178.0 (4) |
C7B—C8B—C9B—C10B | 1.4 (7) | C7D—C8D—C9D—C10D | −1.8 (7) |
C8B—C9B—C10B—C1B | −3.0 (6) | C8D—C9D—C10D—C1D | 3.2 (6) |
C8B—C9B—C10B—C11B | 179.3 (4) | C8D—C9D—C10D—C11D | −176.3 (4) |
C6B—C1B—C10B—C9B | 2.3 (6) | C6D—C1D—C10D—C9D | −2.4 (6) |
C2B—C1B—C10B—C9B | −177.5 (4) | C2D—C1D—C10D—C9D | 176.2 (4) |
C6B—C1B—C10B—C11B | −180.0 (4) | C6D—C1D—C10D—C11D | 177.1 (4) |
C2B—C1B—C10B—C11B | 0.3 (6) | C2D—C1D—C10D—C11D | −4.3 (6) |
C9B—C10B—C11B—C12B | −153.9 (4) | C9D—C10D—C11D—C12D | 159.1 (4) |
C1B—C10B—C11B—C12B | 28.5 (6) | C1D—C10D—C11D—C12D | −20.4 (6) |
C9B—C10B—C11B—C15B | 81.2 (5) | C9D—C10D—C11D—C15D | 38.3 (6) |
C1B—C10B—C11B—C15B | −96.5 (5) | C1D—C10D—C11D—C15D | −141.2 (4) |
C2B—O1B—C12B—C11B | 55.7 (6) | C2D—O1D—C12D—C11D | −55.5 (5) |
C10B—C11B—C12B—O1B | −54.3 (5) | C10D—C11D—C12D—O1D | 48.1 (5) |
C15B—C11B—C12B—O1B | 69.0 (5) | C15D—C11D—C12D—O1D | 172.7 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
C9C—H9CA···O2Ci | 0.93 | 2.45 | 3.185 (5) | 136 |
C8D—H8DA···O2Bii | 0.93 | 2.43 | 3.352 (5) | 169 |
C11D—H11D···O2Cii | 0.98 | 2.55 | 3.449 (5) | 152 |
C12A—H12A···O3Bii | 0.97 | 2.43 | 3.248 (5) | 142 |
C12C—H12E···O3Aiii | 0.97 | 2.43 | 3.368 (5) | 162 |
C12C—H12F···O2D | 0.97 | 2.43 | 3.349 (5) | 158 |
C12D—H12G···O3Div | 0.97 | 2.46 | 3.343 (5) | 151 |
C12D—H12H···O2C | 0.97 | 2.51 | 3.358 (6) | 146 |
C14B—H14F···O1Bv | 0.96 | 2.56 | 3.273 (5) | 131 |
C15A—H15B···O3B | 0.96 | 2.52 | 3.410 (5) | 154 |
Symmetry codes: (i) −x+1, y−1/2, −z+2; (ii) x+1, y, z; (iii) x, y, z+1; (iv) −x+2, y+1/2, −z+2; (v) −x, y+1/2, −z+1. |