Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019726/lh2089sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019726/lh2089Isup2.hkl |
CCDC reference: 613769
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.002 Å
- R factor = 0.028
- wR factor = 0.072
- Data-to-parameter ratio = 11.3
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 62.55 Deg.
Author Response: diffrn reflns theta full (too) Low...62.55\%. (Alert level A) and resolution (too) Low [sin\q/\l < 0.6] (Alert level C): this problem has arisen because initially we were told by the manufacturer of our newly installed Bruker Smart Apex II unit to collect our small-molecule data to 0.85\%A resolution (with copper K\a radiation). This yields a \q max. of ca. 62.55\%, less than the 67\% required by Acta. However, since the crystals of this compound are no longer available (or are of such small size as to preclude collecting a new data set), we can only rely on the current data set. |
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5756 PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6]..... 62.55 Deg. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT480_ALERT_4_C Long H...A H-Bond Reported H1AA .. O1A .. 2.65 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H19E .. O2B .. 2.65 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 28 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C24 H36 O4
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 62.55 From the CIF: _reflns_number_total 5723 Count of symmetry unique reflns 3700 Completeness (_total/calc) 154.68% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2023 Fraction of Friedel pairs measured 0.547 Are heavy atom types Z>Si present no
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker,2000); cell refinement: SAINT-Plus (Bruker,2000); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.
C24H36O4 | F(000) = 848 |
Mr = 388.53 | Dx = 1.214 Mg m−3 |
Monoclinic, P21 | Melting point: 464 K |
Hall symbol: P 2yb | Cu Kα radiation, λ = 1.54178 Å |
a = 12.9462 (3) Å | Cell parameters from 12746 reflections |
b = 7.0036 (1) Å | θ = 3.4–62.6° |
c = 23.5856 (5) Å | µ = 0.64 mm−1 |
β = 96.163 (1)° | T = 100 K |
V = 2126.15 (7) Å3 | Plate, colourless |
Z = 4 | 0.32 × 0.24 × 0.05 mm |
Bruker SMART CCD APEX-II area-detector diffractometer | 5723 independent reflections |
Radiation source: fine-focus sealed tube | 5594 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 62.6°, θmin = 3.4° |
Absorption correction: multi-scan (SADABS; Blessing, 1995) | h = −14→14 |
Tmin = 0.823, Tmax = 0.969 | k = −8→8 |
12746 measured reflections | l = −26→26 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.028 | w = 1/[σ2(Fo2) + (0.039P)2 + 0.4209P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.072 | (Δ/σ)max < 0.001 |
S = 1.03 | Δρmax = 0.15 e Å−3 |
5723 reflections | Δρmin = −0.14 e Å−3 |
508 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.00065 (13) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), 2023 Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.01 (12) |
Experimental. crystal mounted on cryoloop using Paratone-N |
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 | 0.87025 (10) | 0.4310 (2) | 0.53647 (5) | 0.0409 (4) | |
C1A | 0.87621 (12) | 0.7449 (3) | 0.42406 (7) | 0.0245 (4) | |
H1AA | 0.9405 | 0.7845 | 0.4477 | 0.029* | |
H1AB | 0.8416 | 0.8619 | 0.4080 | 0.029* | |
O1B | −0.66168 (10) | 0.5185 (3) | −0.45751 (7) | 0.0530 (4) | |
C1B | −0.39363 (12) | 0.5165 (3) | −0.43266 (7) | 0.0265 (4) | |
H1BA | −0.4022 | 0.5993 | −0.4669 | 0.032* | |
H1BB | −0.3331 | 0.4326 | −0.4361 | 0.032* | |
O2A | 0.58213 (8) | 0.77548 (18) | 0.26186 (5) | 0.0275 (3) | |
C2A | 0.80411 (13) | 0.6466 (3) | 0.46269 (7) | 0.0285 (4) | |
H2AA | 0.7917 | 0.7321 | 0.4947 | 0.034* | |
H2AB | 0.7363 | 0.6183 | 0.4407 | 0.034* | |
O2B | −0.23295 (9) | 0.10443 (17) | −0.27219 (5) | 0.0284 (3) | |
C2B | −0.49118 (14) | 0.3911 (3) | −0.43224 (8) | 0.0342 (4) | |
H2BA | −0.5039 | 0.3206 | −0.4687 | 0.041* | |
H2BB | −0.4807 | 0.2968 | −0.4009 | 0.041* | |
O3A | 0.33768 (9) | 0.28354 (19) | 0.00968 (5) | 0.0331 (3) | |
C3A | 0.85391 (12) | 0.4642 (3) | 0.48551 (7) | 0.0279 (4) | |
O3B | 0.10212 (8) | 0.31591 (18) | −0.05246 (5) | 0.0280 (3) | |
C3B | −0.58288 (13) | 0.5156 (3) | −0.42417 (8) | 0.0346 (4) | |
O4A | 0.26479 (9) | 0.5480 (2) | −0.02874 (5) | 0.0346 (3) | |
H4AC | 0.2169 | 0.4716 | −0.0399 | 0.052* | |
C4A | 0.88619 (13) | 0.3308 (3) | 0.44099 (7) | 0.0268 (4) | |
H4AA | 0.8233 | 0.2772 | 0.4190 | 0.032* | |
H4AB | 0.9259 | 0.2235 | 0.4600 | 0.032* | |
O4B | 0.18457 (9) | 0.04580 (19) | −0.02581 (5) | 0.0325 (3) | |
H4BC | 0.2331 | 0.1213 | −0.0149 | 0.049* | |
C4B | −0.56843 (12) | 0.6442 (3) | −0.37314 (8) | 0.0300 (4) | |
H4BA | −0.5649 | 0.5659 | −0.3380 | 0.036* | |
H4BB | −0.6292 | 0.7301 | −0.3734 | 0.036* | |
C5A | 0.95368 (11) | 0.4303 (3) | 0.39935 (7) | 0.0223 (4) | |
H5AA | 1.0212 | 0.4634 | 0.4219 | 0.027* | |
C5B | −0.46829 (11) | 0.7658 (3) | −0.37218 (7) | 0.0243 (4) | |
H5BA | −0.4783 | 0.8549 | −0.4055 | 0.029* | |
C6A | 0.97864 (12) | 0.2915 (3) | 0.35290 (7) | 0.0240 (4) | |
H6AA | 1.0033 | 0.1694 | 0.3707 | 0.029* | |
H6AB | 1.0354 | 0.3448 | 0.3328 | 0.029* | |
C6B | −0.45361 (12) | 0.8888 (3) | −0.31844 (7) | 0.0256 (4) | |
H6BA | −0.3998 | 0.9864 | −0.3229 | 0.031* | |
H6BB | −0.5194 | 0.9562 | −0.3139 | 0.031* | |
C7A | 0.88391 (12) | 0.2528 (2) | 0.30960 (7) | 0.0240 (4) | |
H7AA | 0.9046 | 0.1688 | 0.2790 | 0.029* | |
H7AB | 0.8301 | 0.1855 | 0.3288 | 0.029* | |
C7B | −0.42156 (12) | 0.7719 (3) | −0.26486 (7) | 0.0253 (4) | |
H7BA | −0.4797 | 0.6875 | −0.2571 | 0.030* | |
H7BB | −0.4071 | 0.8592 | −0.2320 | 0.030* | |
C8A | 0.83850 (12) | 0.4381 (2) | 0.28331 (7) | 0.0199 (3) | |
H8AA | 0.8921 | 0.4999 | 0.2619 | 0.024* | |
C8B | −0.32522 (12) | 0.6503 (2) | −0.27091 (7) | 0.0205 (3) | |
H8BA | −0.2651 | 0.7373 | −0.2747 | 0.025* | |
C9A | 0.81135 (11) | 0.5765 (2) | 0.33002 (6) | 0.0201 (3) | |
H9AA | 0.7589 | 0.5100 | 0.3512 | 0.024* | |
C9B | −0.34235 (11) | 0.5244 (2) | −0.32467 (6) | 0.0206 (3) | |
H9BA | −0.4042 | 0.4426 | −0.3200 | 0.025* | |
C10A | 0.90635 (11) | 0.6206 (2) | 0.37458 (7) | 0.0210 (3) | |
C10B | −0.37009 (11) | 0.6436 (2) | −0.37954 (7) | 0.0217 (3) | |
C11A | 0.75775 (12) | 0.7592 (2) | 0.30395 (7) | 0.0224 (3) | |
H11A | 0.7305 | 0.8338 | 0.3348 | 0.027* | |
H11B | 0.8102 | 0.8388 | 0.2874 | 0.027* | |
C11B | −0.24963 (12) | 0.3862 (3) | −0.32913 (6) | 0.0225 (3) | |
H11C | −0.2673 | 0.2955 | −0.3609 | 0.027* | |
H11D | −0.1879 | 0.4602 | −0.3375 | 0.027* | |
C12A | 0.66901 (12) | 0.7175 (2) | 0.25792 (7) | 0.0200 (3) | |
C12B | −0.22434 (11) | 0.2761 (2) | −0.27397 (7) | 0.0215 (3) | |
C13A | 0.69787 (11) | 0.5877 (2) | 0.21010 (7) | 0.0195 (3) | |
C13B | −0.19819 (12) | 0.4000 (2) | −0.22162 (6) | 0.0199 (3) | |
C14A | 0.74105 (12) | 0.4047 (2) | 0.24201 (7) | 0.0212 (3) | |
H14A | 0.6859 | 0.3603 | 0.2656 | 0.025* | |
C14B | −0.29840 (12) | 0.5215 (2) | −0.21921 (6) | 0.0213 (3) | |
H14B | −0.3570 | 0.4286 | −0.2190 | 0.026* | |
C15A | 0.74515 (13) | 0.2585 (3) | 0.19451 (7) | 0.0274 (4) | |
H15A | 0.7404 | 0.1268 | 0.2093 | 0.033* | |
H15B | 0.8101 | 0.2713 | 0.1762 | 0.033* | |
C15B | −0.28358 (13) | 0.6109 (3) | −0.15964 (7) | 0.0254 (4) | |
H15C | −0.3514 | 0.6351 | −0.1452 | 0.031* | |
H15D | −0.2449 | 0.7328 | −0.1601 | 0.031* | |
C16A | 0.64943 (14) | 0.3076 (3) | 0.15227 (8) | 0.0307 (4) | |
H16A | 0.5956 | 0.2078 | 0.1535 | 0.037* | |
H16B | 0.6693 | 0.3145 | 0.1130 | 0.037* | |
C16B | −0.22069 (13) | 0.4611 (3) | −0.12266 (7) | 0.0269 (4) | |
H16C | −0.2631 | 0.4085 | −0.0938 | 0.032* | |
H16D | −0.1576 | 0.5203 | −0.1026 | 0.032* | |
C17A | 0.60672 (12) | 0.5034 (2) | 0.16992 (7) | 0.0219 (3) | |
H17A | 0.5488 | 0.4770 | 0.1936 | 0.026* | |
C17B | −0.19000 (12) | 0.2997 (3) | −0.16276 (6) | 0.0220 (3) | |
H17B | −0.2456 | 0.2001 | −0.1644 | 0.026* | |
C18A | 0.77873 (12) | 0.6840 (2) | 0.17587 (7) | 0.0231 (4) | |
H18A | 0.7481 | 0.7979 | 0.1567 | 0.035* | |
H18B | 0.7998 | 0.5943 | 0.1474 | 0.035* | |
H18C | 0.8397 | 0.7208 | 0.2019 | 0.035* | |
C18B | −0.10102 (11) | 0.5235 (2) | −0.22750 (7) | 0.0214 (3) | |
H18D | −0.0404 | 0.4405 | −0.2288 | 0.032* | |
H18E | −0.0893 | 0.6098 | −0.1947 | 0.032* | |
H18F | −0.1118 | 0.5986 | −0.2627 | 0.032* | |
C19A | 0.99081 (12) | 0.7308 (3) | 0.34701 (7) | 0.0244 (4) | |
H19A | 1.0495 | 0.7568 | 0.3758 | 0.037* | |
H19B | 0.9621 | 0.8517 | 0.3315 | 0.037* | |
H19C | 1.0147 | 0.6541 | 0.3162 | 0.037* | |
C19B | −0.28060 (12) | 0.7774 (3) | −0.39166 (7) | 0.0230 (3) | |
H19D | −0.2185 | 0.7015 | −0.3963 | 0.035* | |
H19E | −0.2657 | 0.8661 | −0.3597 | 0.035* | |
H19F | −0.3008 | 0.8497 | −0.4267 | 0.035* | |
C20A | 0.56071 (12) | 0.6179 (2) | 0.11749 (7) | 0.0212 (3) | |
H20A | 0.6153 | 0.6298 | 0.0908 | 0.025* | |
C20B | −0.08647 (12) | 0.2023 (2) | −0.14142 (7) | 0.0229 (3) | |
H20B | −0.0307 | 0.3016 | −0.1391 | 0.028* | |
C21A | 0.52524 (13) | 0.8181 (3) | 0.13156 (7) | 0.0276 (4) | |
H21A | 0.4970 | 0.8825 | 0.0964 | 0.041* | |
H21B | 0.5845 | 0.8909 | 0.1497 | 0.041* | |
H21C | 0.4714 | 0.8098 | 0.1577 | 0.041* | |
C21B | −0.05673 (12) | 0.0450 (3) | −0.18117 (7) | 0.0264 (4) | |
H21D | 0.0095 | −0.0119 | −0.1657 | 0.040* | |
H21E | −0.0497 | 0.0992 | −0.2189 | 0.040* | |
H21F | −0.1109 | −0.0534 | −0.1846 | 0.040* | |
C22A | 0.46974 (12) | 0.5030 (3) | 0.08734 (7) | 0.0256 (4) | |
H22A | 0.4939 | 0.3712 | 0.0812 | 0.031* | |
H22B | 0.4141 | 0.4954 | 0.1130 | 0.031* | |
C22B | −0.09222 (12) | 0.1230 (3) | −0.08103 (7) | 0.0281 (4) | |
H22C | −0.1082 | 0.2300 | −0.0559 | 0.034* | |
H22D | −0.1509 | 0.0318 | −0.0825 | 0.034* | |
C23A | 0.42318 (13) | 0.5837 (3) | 0.02998 (7) | 0.0284 (4) | |
H23A | 0.3946 | 0.7125 | 0.0357 | 0.034* | |
H23B | 0.4784 | 0.5960 | 0.0042 | 0.034* | |
C23B | 0.00574 (13) | 0.0223 (3) | −0.05376 (7) | 0.0301 (4) | |
H23C | −0.0088 | −0.0302 | −0.0165 | 0.036* | |
H23D | 0.0207 | −0.0868 | −0.0783 | 0.036* | |
C24A | 0.33839 (12) | 0.4562 (3) | 0.00286 (7) | 0.0251 (4) | |
C24B | 0.10086 (13) | 0.1444 (3) | −0.04455 (6) | 0.0250 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.0416 (7) | 0.0587 (10) | 0.0227 (7) | 0.0166 (7) | 0.0053 (5) | 0.0088 (6) |
C1A | 0.0282 (8) | 0.0245 (9) | 0.0200 (8) | 0.0001 (7) | −0.0010 (6) | −0.0008 (7) |
O1B | 0.0332 (7) | 0.0563 (10) | 0.0643 (10) | −0.0089 (7) | −0.0176 (7) | −0.0071 (8) |
C1B | 0.0290 (8) | 0.0267 (9) | 0.0228 (8) | 0.0029 (7) | −0.0014 (6) | −0.0012 (7) |
O2A | 0.0257 (6) | 0.0314 (7) | 0.0258 (6) | 0.0047 (5) | 0.0040 (4) | −0.0039 (5) |
C2A | 0.0294 (9) | 0.0365 (11) | 0.0202 (8) | 0.0084 (8) | 0.0058 (6) | 0.0001 (7) |
O2B | 0.0342 (6) | 0.0210 (7) | 0.0284 (6) | −0.0015 (5) | −0.0042 (5) | −0.0031 (5) |
C2B | 0.0393 (10) | 0.0282 (10) | 0.0331 (10) | −0.0045 (8) | −0.0059 (8) | −0.0054 (8) |
O3A | 0.0310 (6) | 0.0288 (8) | 0.0369 (7) | 0.0021 (5) | −0.0079 (5) | −0.0045 (6) |
C3A | 0.0215 (8) | 0.0395 (11) | 0.0231 (9) | 0.0012 (7) | 0.0041 (6) | 0.0062 (8) |
O3B | 0.0254 (6) | 0.0300 (8) | 0.0278 (6) | 0.0012 (5) | −0.0004 (5) | −0.0011 (5) |
C3B | 0.0274 (9) | 0.0324 (11) | 0.0419 (11) | −0.0119 (8) | −0.0056 (8) | 0.0064 (9) |
O4A | 0.0287 (6) | 0.0361 (8) | 0.0366 (7) | −0.0035 (5) | −0.0072 (5) | 0.0073 (6) |
C4A | 0.0264 (8) | 0.0264 (10) | 0.0268 (9) | 0.0015 (7) | 0.0000 (7) | 0.0072 (7) |
O4B | 0.0308 (6) | 0.0307 (7) | 0.0338 (7) | 0.0009 (5) | −0.0058 (5) | 0.0022 (6) |
C4B | 0.0186 (8) | 0.0325 (10) | 0.0387 (10) | 0.0016 (7) | 0.0019 (7) | 0.0031 (8) |
C5A | 0.0178 (7) | 0.0254 (9) | 0.0233 (8) | 0.0000 (6) | 0.0005 (6) | −0.0011 (7) |
C5B | 0.0208 (8) | 0.0241 (9) | 0.0277 (9) | 0.0012 (7) | 0.0014 (6) | 0.0025 (7) |
C6A | 0.0217 (8) | 0.0232 (9) | 0.0267 (9) | 0.0019 (7) | 0.0009 (6) | −0.0022 (7) |
C6B | 0.0209 (8) | 0.0247 (9) | 0.0320 (9) | 0.0058 (7) | 0.0061 (7) | −0.0031 (8) |
C7A | 0.0230 (8) | 0.0217 (9) | 0.0268 (8) | 0.0025 (7) | 0.0010 (6) | −0.0049 (7) |
C7B | 0.0256 (8) | 0.0248 (9) | 0.0264 (8) | 0.0028 (7) | 0.0070 (6) | −0.0035 (7) |
C8A | 0.0215 (7) | 0.0175 (8) | 0.0210 (8) | −0.0014 (6) | 0.0039 (6) | −0.0005 (6) |
C8B | 0.0194 (7) | 0.0205 (9) | 0.0223 (8) | −0.0009 (6) | 0.0049 (6) | −0.0020 (7) |
C9A | 0.0202 (7) | 0.0195 (9) | 0.0211 (8) | −0.0026 (6) | 0.0051 (6) | 0.0007 (6) |
C9B | 0.0183 (7) | 0.0209 (9) | 0.0226 (8) | −0.0013 (6) | 0.0033 (6) | −0.0027 (7) |
C10A | 0.0208 (7) | 0.0222 (9) | 0.0201 (8) | −0.0004 (7) | 0.0025 (6) | −0.0020 (7) |
C10B | 0.0202 (8) | 0.0217 (9) | 0.0231 (8) | 0.0017 (7) | 0.0022 (6) | −0.0017 (7) |
C11A | 0.0270 (8) | 0.0176 (9) | 0.0226 (8) | 0.0008 (7) | 0.0032 (6) | −0.0051 (7) |
C11B | 0.0255 (8) | 0.0230 (9) | 0.0187 (8) | 0.0021 (7) | 0.0007 (6) | −0.0035 (7) |
C12A | 0.0244 (8) | 0.0153 (8) | 0.0207 (8) | −0.0003 (7) | 0.0050 (6) | 0.0027 (6) |
C12B | 0.0182 (7) | 0.0208 (10) | 0.0258 (9) | 0.0005 (6) | 0.0042 (6) | −0.0039 (7) |
C13A | 0.0215 (7) | 0.0175 (8) | 0.0197 (8) | −0.0006 (6) | 0.0036 (6) | −0.0001 (7) |
C13B | 0.0216 (8) | 0.0188 (9) | 0.0196 (8) | −0.0013 (7) | 0.0032 (6) | 0.0006 (7) |
C14A | 0.0218 (8) | 0.0173 (8) | 0.0247 (8) | −0.0019 (6) | 0.0039 (6) | −0.0026 (7) |
C14B | 0.0213 (7) | 0.0215 (9) | 0.0220 (8) | −0.0016 (7) | 0.0061 (6) | −0.0023 (7) |
C15A | 0.0332 (9) | 0.0203 (9) | 0.0274 (9) | 0.0021 (7) | −0.0023 (7) | −0.0042 (7) |
C15B | 0.0273 (8) | 0.0279 (10) | 0.0221 (8) | −0.0014 (7) | 0.0076 (6) | −0.0034 (7) |
C16A | 0.0387 (10) | 0.0213 (10) | 0.0296 (9) | 0.0021 (8) | −0.0079 (7) | −0.0070 (8) |
C16B | 0.0280 (8) | 0.0342 (11) | 0.0190 (8) | −0.0028 (8) | 0.0051 (6) | −0.0017 (7) |
C17A | 0.0242 (8) | 0.0197 (9) | 0.0218 (8) | −0.0043 (7) | 0.0029 (6) | −0.0003 (7) |
C17B | 0.0232 (8) | 0.0245 (9) | 0.0185 (8) | −0.0058 (7) | 0.0034 (6) | 0.0003 (7) |
C18A | 0.0238 (8) | 0.0228 (9) | 0.0227 (8) | −0.0027 (7) | 0.0025 (6) | −0.0016 (7) |
C18B | 0.0226 (8) | 0.0205 (9) | 0.0215 (8) | −0.0014 (7) | 0.0042 (6) | 0.0000 (7) |
C19A | 0.0245 (8) | 0.0248 (9) | 0.0235 (8) | −0.0032 (7) | 0.0010 (6) | −0.0026 (7) |
C19B | 0.0238 (8) | 0.0249 (9) | 0.0208 (8) | 0.0022 (7) | 0.0042 (6) | 0.0017 (7) |
C20A | 0.0225 (7) | 0.0221 (9) | 0.0190 (8) | −0.0017 (7) | 0.0028 (6) | 0.0000 (6) |
C20B | 0.0204 (7) | 0.0252 (9) | 0.0231 (8) | −0.0062 (7) | 0.0020 (6) | 0.0021 (7) |
C21A | 0.0313 (9) | 0.0255 (10) | 0.0247 (9) | 0.0023 (7) | −0.0023 (7) | −0.0011 (7) |
C21B | 0.0243 (8) | 0.0278 (10) | 0.0270 (9) | −0.0004 (7) | 0.0024 (6) | 0.0020 (7) |
C22A | 0.0273 (8) | 0.0259 (9) | 0.0227 (9) | −0.0023 (7) | −0.0005 (6) | −0.0002 (7) |
C22B | 0.0266 (8) | 0.0338 (10) | 0.0236 (9) | −0.0076 (8) | 0.0014 (6) | 0.0032 (8) |
C23A | 0.0296 (8) | 0.0315 (10) | 0.0237 (9) | −0.0030 (7) | 0.0004 (7) | 0.0015 (8) |
C23B | 0.0326 (9) | 0.0342 (11) | 0.0229 (9) | −0.0048 (8) | 0.0002 (6) | 0.0075 (7) |
C24A | 0.0253 (8) | 0.0322 (11) | 0.0181 (8) | 0.0010 (7) | 0.0036 (6) | −0.0002 (7) |
C24B | 0.0296 (9) | 0.0312 (11) | 0.0143 (8) | 0.0003 (7) | 0.0032 (6) | −0.0006 (7) |
O1A—C3A | 1.220 (2) | C11B—C12B | 1.518 (2) |
C1A—C2A | 1.536 (2) | C11B—H11C | 0.9900 |
C1A—C10A | 1.539 (2) | C11B—H11D | 0.9900 |
C1A—H1AA | 0.9900 | C12A—C13A | 1.526 (2) |
C1A—H1AB | 0.9900 | C12B—C13B | 1.518 (2) |
O1B—C3B | 1.219 (2) | C13A—C18A | 1.544 (2) |
C1B—C2B | 1.539 (3) | C13A—C17A | 1.549 (2) |
C1B—C10B | 1.540 (2) | C13A—C14A | 1.559 (2) |
C1B—H1BA | 0.9900 | C13B—C18B | 1.545 (2) |
C1B—H1BB | 0.9900 | C13B—C17B | 1.550 (2) |
O2A—C12A | 1.2088 (19) | C13B—C14B | 1.557 (2) |
C2A—C3A | 1.504 (3) | C14A—C15A | 1.523 (2) |
C2A—H2AA | 0.9900 | C14A—H14A | 1.0000 |
C2A—H2AB | 0.9900 | C14B—C15B | 1.532 (2) |
O2B—C12B | 1.208 (2) | C14B—H14B | 1.0000 |
C2B—C3B | 1.502 (3) | C15A—C16A | 1.543 (2) |
C2B—H2BA | 0.9900 | C15A—H15A | 0.9900 |
C2B—H2BB | 0.9900 | C15A—H15B | 0.9900 |
O3A—C24A | 1.220 (2) | C15B—C16B | 1.540 (3) |
C3A—C4A | 1.498 (3) | C15B—H15C | 0.9900 |
O3B—C24B | 1.216 (2) | C15B—H15D | 0.9900 |
C3B—C4B | 1.499 (3) | C16A—C17A | 1.552 (2) |
O4A—C24A | 1.313 (2) | C16A—H16A | 0.9900 |
O4A—H4AC | 0.8400 | C16A—H16B | 0.9900 |
C4A—C5A | 1.549 (2) | C16B—C17B | 1.553 (2) |
C4A—H4AA | 0.9900 | C16B—H16C | 0.9900 |
C4A—H4AB | 0.9900 | C16B—H16D | 0.9900 |
O4B—C24B | 1.320 (2) | C17A—C20A | 1.539 (2) |
O4B—H4BC | 0.8400 | C17A—H17A | 1.0000 |
C4B—C5B | 1.549 (2) | C17B—C20B | 1.540 (2) |
C4B—H4BA | 0.9900 | C17B—H17B | 1.0000 |
C4B—H4BB | 0.9900 | C18A—H18A | 0.9800 |
C5A—C6A | 1.525 (2) | C18A—H18B | 0.9800 |
C5A—C10A | 1.554 (2) | C18A—H18C | 0.9800 |
C5A—H5AA | 1.0000 | C18B—H18D | 0.9800 |
C5B—C6B | 1.527 (2) | C18B—H18E | 0.9800 |
C5B—C10B | 1.558 (2) | C18B—H18F | 0.9800 |
C5B—H5BA | 1.0000 | C19A—H19A | 0.9800 |
C6A—C7A | 1.534 (2) | C19A—H19B | 0.9800 |
C6A—H6AA | 0.9900 | C19A—H19C | 0.9800 |
C6A—H6AB | 0.9900 | C19B—H19D | 0.9800 |
C6B—C7B | 1.526 (2) | C19B—H19E | 0.9800 |
C6B—H6BA | 0.9900 | C19B—H19F | 0.9800 |
C6B—H6BB | 0.9900 | C20A—C21A | 1.523 (2) |
C7A—C8A | 1.529 (2) | C20A—C22A | 1.537 (2) |
C7A—H7AA | 0.9900 | C20A—H20A | 1.0000 |
C7A—H7AB | 0.9900 | C20B—C21B | 1.522 (2) |
C7B—C8B | 1.530 (2) | C20B—C22B | 1.538 (2) |
C7B—H7BA | 0.9900 | C20B—H20B | 1.0000 |
C7B—H7BB | 0.9900 | C21A—H21A | 0.9800 |
C8A—C14A | 1.527 (2) | C21A—H21B | 0.9800 |
C8A—C9A | 1.536 (2) | C21A—H21C | 0.9800 |
C8A—H8AA | 1.0000 | C21B—H21D | 0.9800 |
C8B—C14B | 1.527 (2) | C21B—H21E | 0.9800 |
C8B—C9B | 1.541 (2) | C21B—H21F | 0.9800 |
C8B—H8BA | 1.0000 | C22A—C23A | 1.529 (2) |
C9A—C11A | 1.551 (2) | C22A—H22A | 0.9900 |
C9A—C10A | 1.560 (2) | C22A—H22B | 0.9900 |
C9A—H9AA | 1.0000 | C22B—C23B | 1.531 (2) |
C9B—C10B | 1.549 (2) | C22B—H22C | 0.9900 |
C9B—C11B | 1.554 (2) | C22B—H22D | 0.9900 |
C9B—H9BA | 1.0000 | C23A—C24A | 1.504 (2) |
C10A—C19A | 1.538 (2) | C23A—H23A | 0.9900 |
C10B—C19B | 1.541 (2) | C23A—H23B | 0.9900 |
C11A—C12A | 1.522 (2) | C23B—C24B | 1.496 (2) |
C11A—H11A | 0.9900 | C23B—H23C | 0.9900 |
C11A—H11B | 0.9900 | C23B—H23D | 0.9900 |
C2A—C1A—C10A | 114.59 (14) | C18A—C13A—C17A | 111.18 (12) |
C2A—C1A—H1AA | 108.6 | C12A—C13A—C14A | 103.69 (12) |
C10A—C1A—H1AA | 108.6 | C18A—C13A—C14A | 112.54 (13) |
C2A—C1A—H1AB | 108.6 | C17A—C13A—C14A | 101.07 (13) |
C10A—C1A—H1AB | 108.6 | C12B—C13B—C18B | 111.10 (12) |
H1AA—C1A—H1AB | 107.6 | C12B—C13B—C17B | 117.22 (14) |
C2B—C1B—C10B | 114.53 (14) | C18B—C13B—C17B | 110.87 (12) |
C2B—C1B—H1BA | 108.6 | C12B—C13B—C14B | 103.19 (12) |
C10B—C1B—H1BA | 108.6 | C18B—C13B—C14B | 112.77 (13) |
C2B—C1B—H1BB | 108.6 | C17B—C13B—C14B | 101.06 (12) |
C10B—C1B—H1BB | 108.6 | C15A—C14A—C8A | 118.74 (13) |
H1BA—C1B—H1BB | 107.6 | C15A—C14A—C13A | 103.69 (12) |
C3A—C2A—C1A | 109.18 (13) | C8A—C14A—C13A | 114.23 (13) |
C3A—C2A—H2AA | 109.8 | C15A—C14A—H14A | 106.5 |
C1A—C2A—H2AA | 109.8 | C8A—C14A—H14A | 106.5 |
C3A—C2A—H2AB | 109.8 | C13A—C14A—H14A | 106.5 |
C1A—C2A—H2AB | 109.8 | C8B—C14B—C15B | 119.10 (14) |
H2AA—C2A—H2AB | 108.3 | C8B—C14B—C13B | 114.35 (12) |
C3B—C2B—C1B | 109.26 (16) | C15B—C14B—C13B | 103.55 (12) |
C3B—C2B—H2BA | 109.8 | C8B—C14B—H14B | 106.3 |
C1B—C2B—H2BA | 109.8 | C15B—C14B—H14B | 106.3 |
C3B—C2B—H2BB | 109.8 | C13B—C14B—H14B | 106.3 |
C1B—C2B—H2BB | 109.8 | C14A—C15A—C16A | 103.66 (13) |
H2BA—C2B—H2BB | 108.3 | C14A—C15A—H15A | 111.0 |
O1A—C3A—C4A | 122.67 (17) | C16A—C15A—H15A | 111.0 |
O1A—C3A—C2A | 122.43 (17) | C14A—C15A—H15B | 111.0 |
C4A—C3A—C2A | 114.84 (14) | C16A—C15A—H15B | 111.0 |
O1B—C3B—C4B | 122.11 (19) | H15A—C15A—H15B | 109.0 |
O1B—C3B—C2B | 123.09 (19) | C14B—C15B—C16B | 104.31 (14) |
C4B—C3B—C2B | 114.74 (14) | C14B—C15B—H15C | 110.9 |
C24A—O4A—H4AC | 109.5 | C16B—C15B—H15C | 110.9 |
C3A—C4A—C5A | 112.48 (14) | C14B—C15B—H15D | 110.9 |
C3A—C4A—H4AA | 109.1 | C16B—C15B—H15D | 110.9 |
C5A—C4A—H4AA | 109.1 | H15C—C15B—H15D | 108.9 |
C3A—C4A—H4AB | 109.1 | C15A—C16A—C17A | 107.96 (13) |
C5A—C4A—H4AB | 109.1 | C15A—C16A—H16A | 110.1 |
H4AA—C4A—H4AB | 107.8 | C17A—C16A—H16A | 110.1 |
C24B—O4B—H4BC | 109.5 | C15A—C16A—H16B | 110.1 |
C3B—C4B—C5B | 111.98 (14) | C17A—C16A—H16B | 110.1 |
C3B—C4B—H4BA | 109.2 | H16A—C16A—H16B | 108.4 |
C5B—C4B—H4BA | 109.2 | C15B—C16B—C17B | 107.78 (13) |
C3B—C4B—H4BB | 109.2 | C15B—C16B—H16C | 110.2 |
C5B—C4B—H4BB | 109.2 | C17B—C16B—H16C | 110.2 |
H4BA—C4B—H4BB | 107.9 | C15B—C16B—H16D | 110.2 |
C6A—C5A—C4A | 110.22 (14) | C17B—C16B—H16D | 110.2 |
C6A—C5A—C10A | 112.47 (13) | H16C—C16B—H16D | 108.5 |
C4A—C5A—C10A | 113.45 (13) | C20A—C17A—C13A | 119.77 (14) |
C6A—C5A—H5AA | 106.8 | C20A—C17A—C16A | 111.31 (13) |
C4A—C5A—H5AA | 106.8 | C13A—C17A—C16A | 103.35 (13) |
C10A—C5A—H5AA | 106.8 | C20A—C17A—H17A | 107.3 |
C6B—C5B—C4B | 110.58 (13) | C13A—C17A—H17A | 107.3 |
C6B—C5B—C10B | 111.84 (12) | C16A—C17A—H17A | 107.3 |
C4B—C5B—C10B | 112.81 (14) | C20B—C17B—C13B | 117.86 (12) |
C6B—C5B—H5BA | 107.1 | C20B—C17B—C16B | 113.22 (13) |
C4B—C5B—H5BA | 107.1 | C13B—C17B—C16B | 102.60 (13) |
C10B—C5B—H5BA | 107.1 | C20B—C17B—H17B | 107.5 |
C5A—C6A—C7A | 112.03 (13) | C13B—C17B—H17B | 107.5 |
C5A—C6A—H6AA | 109.2 | C16B—C17B—H17B | 107.5 |
C7A—C6A—H6AA | 109.2 | C13A—C18A—H18A | 109.5 |
C5A—C6A—H6AB | 109.2 | C13A—C18A—H18B | 109.5 |
C7A—C6A—H6AB | 109.2 | H18A—C18A—H18B | 109.5 |
H6AA—C6A—H6AB | 107.9 | C13A—C18A—H18C | 109.5 |
C7B—C6B—C5B | 112.55 (14) | H18A—C18A—H18C | 109.5 |
C7B—C6B—H6BA | 109.1 | H18B—C18A—H18C | 109.5 |
C5B—C6B—H6BA | 109.1 | C13B—C18B—H18D | 109.5 |
C7B—C6B—H6BB | 109.1 | C13B—C18B—H18E | 109.5 |
C5B—C6B—H6BB | 109.1 | H18D—C18B—H18E | 109.5 |
H6BA—C6B—H6BB | 107.8 | C13B—C18B—H18F | 109.5 |
C8A—C7A—C6A | 111.44 (14) | H18D—C18B—H18F | 109.5 |
C8A—C7A—H7AA | 109.3 | H18E—C18B—H18F | 109.5 |
C6A—C7A—H7AA | 109.3 | C10A—C19A—H19A | 109.5 |
C8A—C7A—H7AB | 109.3 | C10A—C19A—H19B | 109.5 |
C6A—C7A—H7AB | 109.3 | H19A—C19A—H19B | 109.5 |
H7AA—C7A—H7AB | 108.0 | C10A—C19A—H19C | 109.5 |
C6B—C7B—C8B | 111.94 (13) | H19A—C19A—H19C | 109.5 |
C6B—C7B—H7BA | 109.2 | H19B—C19A—H19C | 109.5 |
C8B—C7B—H7BA | 109.2 | C10B—C19B—H19D | 109.5 |
C6B—C7B—H7BB | 109.2 | C10B—C19B—H19E | 109.5 |
C8B—C7B—H7BB | 109.2 | H19D—C19B—H19E | 109.5 |
H7BA—C7B—H7BB | 107.9 | C10B—C19B—H19F | 109.5 |
C14A—C8A—C7A | 112.57 (13) | H19D—C19B—H19F | 109.5 |
C14A—C8A—C9A | 108.50 (12) | H19E—C19B—H19F | 109.5 |
C7A—C8A—C9A | 110.64 (13) | C21A—C20A—C22A | 110.43 (13) |
C14A—C8A—H8AA | 108.3 | C21A—C20A—C17A | 113.86 (13) |
C7A—C8A—H8AA | 108.3 | C22A—C20A—C17A | 108.06 (13) |
C9A—C8A—H8AA | 108.3 | C21A—C20A—H20A | 108.1 |
C14B—C8B—C7B | 111.86 (13) | C22A—C20A—H20A | 108.1 |
C14B—C8B—C9B | 108.64 (13) | C17A—C20A—H20A | 108.1 |
C7B—C8B—C9B | 110.40 (13) | C21B—C20B—C22B | 110.49 (14) |
C14B—C8B—H8BA | 108.6 | C21B—C20B—C17B | 112.84 (13) |
C7B—C8B—H8BA | 108.6 | C22B—C20B—C17B | 109.61 (13) |
C9B—C8B—H8BA | 108.6 | C21B—C20B—H20B | 107.9 |
C8A—C9A—C11A | 111.30 (12) | C22B—C20B—H20B | 107.9 |
C8A—C9A—C10A | 112.55 (12) | C17B—C20B—H20B | 107.9 |
C11A—C9A—C10A | 112.99 (13) | C20A—C21A—H21A | 109.5 |
C8A—C9A—H9AA | 106.5 | C20A—C21A—H21B | 109.5 |
C11A—C9A—H9AA | 106.5 | H21A—C21A—H21B | 109.5 |
C10A—C9A—H9AA | 106.5 | C20A—C21A—H21C | 109.5 |
C8B—C9B—C10B | 112.30 (13) | H21A—C21A—H21C | 109.5 |
C8B—C9B—C11B | 111.59 (12) | H21B—C21A—H21C | 109.5 |
C10B—C9B—C11B | 112.98 (12) | C20B—C21B—H21D | 109.5 |
C8B—C9B—H9BA | 106.5 | C20B—C21B—H21E | 109.5 |
C10B—C9B—H9BA | 106.5 | H21D—C21B—H21E | 109.5 |
C11B—C9B—H9BA | 106.5 | C20B—C21B—H21F | 109.5 |
C19A—C10A—C1A | 106.64 (13) | H21D—C21B—H21F | 109.5 |
C19A—C10A—C5A | 108.63 (12) | H21E—C21B—H21F | 109.5 |
C1A—C10A—C5A | 108.76 (13) | C23A—C22A—C20A | 115.19 (15) |
C19A—C10A—C9A | 111.05 (13) | C23A—C22A—H22A | 108.5 |
C1A—C10A—C9A | 112.14 (12) | C20A—C22A—H22A | 108.5 |
C5A—C10A—C9A | 109.51 (13) | C23A—C22A—H22B | 108.5 |
C1B—C10B—C19B | 106.71 (13) | C20A—C22A—H22B | 108.5 |
C1B—C10B—C9B | 112.10 (14) | H22A—C22A—H22B | 107.5 |
C19B—C10B—C9B | 111.79 (12) | C23B—C22B—C20B | 115.78 (13) |
C1B—C10B—C5B | 108.40 (13) | C23B—C22B—H22C | 108.3 |
C19B—C10B—C5B | 108.97 (13) | C20B—C22B—H22C | 108.3 |
C9B—C10B—C5B | 108.78 (12) | C23B—C22B—H22D | 108.3 |
C12A—C11A—C9A | 113.34 (13) | C20B—C22B—H22D | 108.3 |
C12A—C11A—H11A | 108.9 | H22C—C22B—H22D | 107.4 |
C9A—C11A—H11A | 108.9 | C24A—C23A—C22A | 110.94 (15) |
C12A—C11A—H11B | 108.9 | C24A—C23A—H23A | 109.5 |
C9A—C11A—H11B | 108.9 | C22A—C23A—H23A | 109.5 |
H11A—C11A—H11B | 107.7 | C24A—C23A—H23B | 109.5 |
C12B—C11B—C9B | 110.83 (12) | C22A—C23A—H23B | 109.5 |
C12B—C11B—H11C | 109.5 | H23A—C23A—H23B | 108.0 |
C9B—C11B—H11C | 109.5 | C24B—C23B—C22B | 115.45 (16) |
C12B—C11B—H11D | 109.5 | C24B—C23B—H23C | 108.4 |
C9B—C11B—H11D | 109.5 | C22B—C23B—H23C | 108.4 |
H11C—C11B—H11D | 108.1 | C24B—C23B—H23D | 108.4 |
O2A—C12A—C11A | 121.21 (14) | C22B—C23B—H23D | 108.4 |
O2A—C12A—C13A | 124.10 (14) | H23C—C23B—H23D | 107.5 |
C11A—C12A—C13A | 114.56 (12) | O3A—C24A—O4A | 123.01 (16) |
O2B—C12B—C13B | 123.66 (15) | O3A—C24A—C23A | 123.23 (15) |
O2B—C12B—C11B | 121.55 (15) | O4A—C24A—C23A | 113.76 (16) |
C13B—C12B—C11B | 114.53 (14) | O3B—C24B—O4B | 122.95 (16) |
C12A—C13A—C18A | 111.08 (13) | O3B—C24B—C23B | 124.51 (16) |
C12A—C13A—C17A | 116.65 (12) | O4B—C24B—C23B | 112.53 (16) |
C10A—C1A—C2A—C3A | 56.06 (18) | C11A—C12A—C13A—C18A | −64.72 (17) |
C10B—C1B—C2B—C3B | 55.6 (2) | O2A—C12A—C13A—C17A | −9.3 (2) |
C1A—C2A—C3A—O1A | 123.64 (18) | C11A—C12A—C13A—C17A | 166.48 (14) |
C1A—C2A—C3A—C4A | −53.71 (19) | O2A—C12A—C13A—C14A | −119.37 (16) |
C1B—C2B—C3B—O1B | 123.5 (2) | C11A—C12A—C13A—C14A | 56.39 (16) |
C1B—C2B—C3B—C4B | −53.7 (2) | O2B—C12B—C13B—C18B | 124.47 (16) |
O1A—C3A—C4A—C5A | −125.71 (18) | C11B—C12B—C13B—C18B | −61.25 (17) |
C2A—C3A—C4A—C5A | 51.63 (19) | O2B—C12B—C13B—C17B | −4.4 (2) |
O1B—C3B—C4B—C5B | −124.26 (19) | C11B—C12B—C13B—C17B | 169.86 (13) |
C2B—C3B—C4B—C5B | 53.0 (2) | O2B—C12B—C13B—C14B | −114.43 (16) |
C3A—C4A—C5A—C6A | −176.52 (13) | C11B—C12B—C13B—C14B | 59.85 (15) |
C3A—C4A—C5A—C10A | −49.39 (18) | C7A—C8A—C14A—C15A | −51.92 (19) |
C3B—C4B—C5B—C6B | −177.61 (15) | C9A—C8A—C14A—C15A | −174.72 (14) |
C3B—C4B—C5B—C10B | −51.53 (19) | C7A—C8A—C14A—C13A | −174.80 (13) |
C4A—C5A—C6A—C7A | 73.16 (17) | C9A—C8A—C14A—C13A | 62.40 (16) |
C10A—C5A—C6A—C7A | −54.52 (18) | C12A—C13A—C14A—C15A | 166.78 (12) |
C4B—C5B—C6B—C7B | 72.15 (17) | C18A—C13A—C14A—C15A | −73.10 (16) |
C10B—C5B—C6B—C7B | −54.47 (18) | C17A—C13A—C14A—C15A | 45.57 (14) |
C5A—C6A—C7A—C8A | 55.47 (18) | C12A—C13A—C14A—C8A | −62.50 (16) |
C5B—C6B—C7B—C8B | 53.91 (18) | C18A—C13A—C14A—C8A | 57.62 (17) |
C6A—C7A—C8A—C14A | −177.38 (13) | C17A—C13A—C14A—C8A | 176.30 (12) |
C6A—C7A—C8A—C9A | −55.79 (17) | C7B—C8B—C14B—C15B | −54.46 (19) |
C6B—C7B—C8B—C14B | −175.41 (14) | C9B—C8B—C14B—C15B | −176.58 (12) |
C6B—C7B—C8B—C9B | −54.30 (18) | C7B—C8B—C14B—C13B | −177.56 (13) |
C14A—C8A—C9A—C11A | −51.87 (16) | C9B—C8B—C14B—C13B | 60.31 (17) |
C7A—C8A—C9A—C11A | −175.83 (12) | C12B—C13B—C14B—C8B | −61.91 (16) |
C14A—C8A—C9A—C10A | −179.88 (13) | C18B—C13B—C14B—C8B | 58.05 (17) |
C7A—C8A—C9A—C10A | 56.16 (17) | C17B—C13B—C14B—C8B | 176.46 (13) |
C14B—C8B—C9B—C10B | 179.99 (12) | C12B—C13B—C14B—C15B | 166.93 (13) |
C7B—C8B—C9B—C10B | 56.98 (17) | C18B—C13B—C14B—C15B | −73.11 (16) |
C14B—C8B—C9B—C11B | −51.98 (16) | C17B—C13B—C14B—C15B | 45.30 (15) |
C7B—C8B—C9B—C11B | −174.99 (14) | C8A—C14A—C15A—C16A | −163.13 (14) |
C2A—C1A—C10A—C19A | −171.39 (13) | C13A—C14A—C15A—C16A | −35.14 (16) |
C2A—C1A—C10A—C5A | −54.41 (17) | C8B—C14B—C15B—C16B | −160.03 (13) |
C2A—C1A—C10A—C9A | 66.85 (18) | C13B—C14B—C15B—C16B | −31.76 (16) |
C6A—C5A—C10A—C19A | −68.51 (16) | C14A—C15A—C16A—C17A | 11.55 (18) |
C4A—C5A—C10A—C19A | 165.54 (13) | C14B—C15B—C16B—C17B | 6.28 (17) |
C6A—C5A—C10A—C1A | 175.78 (13) | C12A—C13A—C17A—C20A | 86.75 (17) |
C4A—C5A—C10A—C1A | 49.84 (17) | C18A—C13A—C17A—C20A | −42.00 (19) |
C6A—C5A—C10A—C9A | 52.92 (16) | C14A—C13A—C17A—C20A | −161.65 (13) |
C4A—C5A—C10A—C9A | −73.03 (16) | C12A—C13A—C17A—C16A | −148.77 (14) |
C8A—C9A—C10A—C19A | 65.89 (17) | C18A—C13A—C17A—C16A | 82.48 (16) |
C11A—C9A—C10A—C19A | −61.23 (17) | C14A—C13A—C17A—C16A | −37.17 (15) |
C8A—C9A—C10A—C1A | −174.91 (13) | C15A—C16A—C17A—C20A | 146.31 (14) |
C11A—C9A—C10A—C1A | 57.97 (17) | C15A—C16A—C17A—C13A | 16.48 (17) |
C8A—C9A—C10A—C5A | −54.08 (16) | C12B—C13B—C17B—C20B | 83.36 (18) |
C11A—C9A—C10A—C5A | 178.80 (13) | C18B—C13B—C17B—C20B | −45.6 (2) |
C2B—C1B—C10B—C19B | −172.00 (14) | C14B—C13B—C17B—C20B | −165.41 (14) |
C2B—C1B—C10B—C9B | 65.30 (18) | C12B—C13B—C17B—C16B | −151.54 (13) |
C2B—C1B—C10B—C5B | −54.78 (19) | C18B—C13B—C17B—C16B | 79.47 (15) |
C8B—C9B—C10B—C1B | −176.54 (12) | C14B—C13B—C17B—C16B | −40.31 (14) |
C11B—C9B—C10B—C1B | 56.17 (17) | C15B—C16B—C17B—C20B | 149.67 (14) |
C8B—C9B—C10B—C19B | 63.69 (16) | C15B—C16B—C17B—C13B | 21.58 (16) |
C11B—C9B—C10B—C19B | −63.60 (17) | C13A—C17A—C20A—C21A | −54.82 (19) |
C8B—C9B—C10B—C5B | −56.68 (16) | C16A—C17A—C20A—C21A | −175.40 (14) |
C11B—C9B—C10B—C5B | 176.03 (13) | C13A—C17A—C20A—C22A | −177.89 (13) |
C6B—C5B—C10B—C1B | 176.95 (14) | C16A—C17A—C20A—C22A | 61.53 (17) |
C4B—C5B—C10B—C1B | 51.55 (18) | C13B—C17B—C20B—C21B | −59.98 (19) |
C6B—C5B—C10B—C19B | −67.28 (17) | C16B—C17B—C20B—C21B | −179.67 (13) |
C4B—C5B—C10B—C19B | 167.31 (13) | C13B—C17B—C20B—C22B | 176.43 (14) |
C6B—C5B—C10B—C9B | 54.82 (18) | C16B—C17B—C20B—C22B | 56.75 (18) |
C4B—C5B—C10B—C9B | −70.59 (17) | C21A—C20A—C22A—C23A | 62.20 (19) |
C8A—C9A—C11A—C12A | 48.82 (17) | C17A—C20A—C22A—C23A | −172.67 (14) |
C10A—C9A—C11A—C12A | 176.60 (12) | C21B—C20B—C22B—C23B | 55.35 (19) |
C8B—C9B—C11B—C12B | 51.22 (18) | C17B—C20B—C22B—C23B | −179.69 (14) |
C10B—C9B—C11B—C12B | 178.88 (13) | C20A—C22A—C23A—C24A | 177.34 (14) |
C9A—C11A—C12A—O2A | 122.49 (17) | C20B—C22B—C23B—C24B | 62.2 (2) |
C9A—C11A—C12A—C13A | −53.41 (17) | C22A—C23A—C24A—O3A | −30.8 (2) |
C9B—C11B—C12B—O2B | 116.57 (17) | C22A—C23A—C24A—O4A | 148.94 (15) |
C9B—C11B—C12B—C13B | −57.84 (17) | C22B—C23B—C24B—O3B | 6.8 (2) |
O2A—C12A—C13A—C18A | 119.52 (17) | C22B—C23B—C24B—O4B | −174.22 (14) |
D—H···A | D—H | H···A | D···A | D—H···A |
O4A—H4AC···O3B | 0.84 | 1.84 | 2.6715 (17) | 170 |
O4B—H4BC···O3A | 0.84 | 1.81 | 2.6544 (17) | 179 |
C1A—H1AA···O1Ai | 0.99 | 2.65 | 3.562 (2) | 154 |
C19A—H19A···O1Ai | 0.98 | 2.53 | 3.419 (2) | 151 |
C19B—H19E···O2Bii | 0.98 | 2.65 | 3.632 (2) | 178 |
C8B—H8BA···O2Bii | 1.00 | 2.60 | 3.400 (2) | 136 |
C6B—H6BA···O2Bii | 0.99 | 2.49 | 3.311 (2) | 140 |
C23B—H23C···O3Biii | 0.99 | 2.38 | 3.327 (2) | 159 |
Symmetry codes: (i) −x+2, y+1/2, −z+1; (ii) x, y+1, z; (iii) −x, y−1/2, −z. |
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