Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805009773/ac6165sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805009773/ac6165Isup2.hkl |
CCDC reference: 271804
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.055
- wR factor = 0.158
- Data-to-parameter ratio = 11.3
checkCIF/PLATON results
No syntax errors found Datablock: I
Alert level A PLAT772_ALERT_2_A Suspect O-H Bond in CIF: O23A -H23P .. 1.40 Ang.
Author Response: The structure contains a methanol solvate molecule disordered over two adjacent sites with 0.5 occupancies. The hydrogen listed above is is from one site to the other and so is not real. |
Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 1.042 Test value = 0.800 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 1.04 e/A 3 PLAT415_ALERT_2_B Short Inter D-H..H-X H2O .. H62 .. 2.05 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H5O .. H23O .. 1.98 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H5O .. H23P .. 2.04 Ang.
Alert level C DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.74 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.87 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.59 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.26 Ratio PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O23B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C77B PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 17.00 Perc. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H51 .. H57B .. 1.87 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H2O .. O1 .. 2.70 Ang. PLAT482_ALERT_4_C Small D-H..A Angle Rep for O2 .. O1 .. 91.20 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 C H4 O
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 28.31 From the CIF: _reflns_number_total 10572 Count of symmetry unique reflns 10773 Completeness (_total/calc) 98.13% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 8 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT and XPREP (Siemens, 1995); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Xtal3.6 (Hall et al., 1999), ORTEPII (Johnson, 1976) and WinGX (Farrugia, 1999); software used to prepare material for publication: Please provide missing details.
C36H62O9·2.5CH4O | Dx = 1.205 Mg m−3 |
Mr = 718.96 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 1007 reflections |
a = 10.4015 (16) Å | θ = 2.6–28.1° |
b = 23.653 (4) Å | µ = 0.09 mm−1 |
c = 32.204 (5) Å | T = 150 K |
V = 7923 (2) Å3 | Prism, colourless |
Z = 8 | 0.46 × 0.43 × 0.38 mm |
F(000) = 3160 |
Bruker SMART 1000 CCD area-detector diffractometer | 9296 reflections with I > 2σ(I) |
Radiation source: sealed tube | Rint = 0.050 |
Graphite monochromator | θmax = 28.3°, θmin = 1.1° |
ω scans | h = −13→13 |
78268 measured reflections | k = −30→31 |
10572 independent reflections | l = −41→42 |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.158 | H-atom parameters constrained |
S = 1.38 | w = 1/[σ2(Fo2) + (0.08P)2 + P] where P = (Fo2 + 2Fc2)/3 |
10572 reflections | (Δ/σ)max = 0.003 |
936 parameters | Δρmax = 1.04 e Å−3 |
7 restraints | Δρmin = −0.38 e Å−3 |
Experimental. Crystal decay was assessed with a re-collection the first 674 reflections at the end of the experiment. |
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. The data integration and reduction were undertaken with SAINT and XPREP (Bruker, 1995) and subsequent computations were carried out with the WinGX (Farrugia, 1999) and Xtal (Hall,du Boulay, & Olthof-Hazekamp, 1999) graphical user interface. The data reduction included the application of Lorentz and polarization corrections, The structure was solved in the space group P21/n(#14) by direct methods with SIR97 (Altomare et al. 1998), and extended and refined with SHELXL97 (Sheldrick, 1997). In general anisotropic displacement parameters were refined for the non-hydrogen atoms, and a riding atom model was used for the hydrogen atoms included in the model. The partially occupied non-hydrogen sites were modelled with an isotropic displacement parameter. The absolute structure was not determined. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.3993 (2) | 0.11888 (9) | 0.28091 (6) | 0.0277 (4) | |
H1O | 0.3284 | 0.1041 | 0.2747 | 0.042* | |
O2 | 0.47209 (19) | 0.04213 (9) | 0.34464 (7) | 0.0270 (4) | |
H2O | 0.4506 | 0.0233 | 0.3236 | 0.041* | |
O3 | −0.0093 (2) | 0.35406 (9) | 0.32758 (6) | 0.0262 (4) | |
H3O | −0.0794 | 0.3715 | 0.3296 | 0.039* | |
O4 | −0.24348 (18) | 0.39414 (7) | 0.34607 (5) | 0.0178 (4) | |
O5 | −0.4190 (2) | 0.41220 (9) | 0.28061 (7) | 0.0305 (5) | |
H5O | −0.4102 | 0.3709 | 0.2802 | 0.046* | |
O6 | −0.3197 (2) | 0.48343 (10) | 0.21576 (6) | 0.0309 (5) | |
H6O | −0.2614 | 0.4635 | 0.2053 | 0.046* | |
O7 | −0.1596 (2) | 0.57463 (10) | 0.24485 (7) | 0.0367 (5) | |
H7O | −0.1325 | 0.5704 | 0.2205 | 0.055* | |
O8 | 0.0927 (2) | 0.52014 (14) | 0.31028 (9) | 0.0509 (7) | |
H8O | 0.1231 | 0.5049 | 0.3317 | 0.076* | |
O9 | −0.14399 (18) | 0.47683 (8) | 0.33207 (6) | 0.0227 (4) | |
C1 | 0.3975 (3) | 0.13601 (12) | 0.32394 (8) | 0.0216 (5) | |
H1 | 0.4818 | 0.1540 | 0.3308 | 0.026* | |
C2 | 0.3783 (3) | 0.08490 (11) | 0.35237 (9) | 0.0212 (5) | |
H2 | 0.2921 | 0.0684 | 0.3459 | 0.025* | |
C3 | 0.3785 (3) | 0.10125 (11) | 0.39873 (9) | 0.0215 (5) | |
C4 | 0.2668 (3) | 0.14473 (11) | 0.40400 (8) | 0.0194 (5) | |
H4 | 0.1891 | 0.1242 | 0.3937 | 0.023* | |
C5 | 0.2340 (3) | 0.15941 (12) | 0.44908 (9) | 0.0273 (6) | |
H5A | 0.2970 | 0.1871 | 0.4599 | 0.033* | |
H5B | 0.2388 | 0.1249 | 0.4664 | 0.033* | |
C6 | 0.0980 (3) | 0.18450 (13) | 0.45144 (8) | 0.0272 (6) | |
H6A | 0.0783 | 0.1940 | 0.4807 | 0.033* | |
H6B | 0.0353 | 0.1557 | 0.4422 | 0.033* | |
C7 | 0.0821 (3) | 0.23816 (11) | 0.42444 (8) | 0.0197 (5) | |
C8 | −0.0632 (3) | 0.25346 (11) | 0.41862 (8) | 0.0190 (5) | |
C9 | −0.1375 (3) | 0.26930 (13) | 0.45829 (8) | 0.0275 (6) | |
H9A | −0.0848 | 0.2936 | 0.4766 | 0.033* | |
H9B | −0.1636 | 0.2351 | 0.4738 | 0.033* | |
C10 | −0.2566 (3) | 0.30179 (13) | 0.44179 (9) | 0.0251 (6) | |
H10A | −0.2773 | 0.3339 | 0.4603 | 0.030* | |
H10B | −0.3322 | 0.2764 | 0.4405 | 0.030* | |
C11 | −0.2220 (3) | 0.32372 (11) | 0.39741 (8) | 0.0179 (5) | |
H11 | −0.2695 | 0.2995 | 0.3771 | 0.021* | |
C12 | −0.0768 (3) | 0.30908 (11) | 0.39314 (8) | 0.0176 (5) | |
H12 | −0.0269 | 0.3391 | 0.4078 | 0.021* | |
C13 | −0.0177 (3) | 0.30153 (11) | 0.35004 (8) | 0.0188 (5) | |
H13 | −0.0706 | 0.2740 | 0.3338 | 0.023* | |
C14 | 0.1202 (3) | 0.28000 (11) | 0.35285 (8) | 0.0204 (5) | |
H14A | 0.1750 | 0.3104 | 0.3643 | 0.025* | |
H14B | 0.1514 | 0.2715 | 0.3245 | 0.025* | |
C15 | 0.1362 (2) | 0.22682 (11) | 0.37991 (8) | 0.0162 (5) | |
H15 | 0.0762 | 0.1984 | 0.3675 | 0.019* | |
C16 | 0.2726 (3) | 0.19885 (11) | 0.37670 (8) | 0.0182 (5) | |
C17 | 0.2904 (3) | 0.17949 (11) | 0.33096 (8) | 0.0201 (5) | |
H17A | 0.2083 | 0.1632 | 0.3211 | 0.024* | |
H17B | 0.3088 | 0.2132 | 0.3137 | 0.024* | |
C18 | 0.5120 (3) | 0.12158 (13) | 0.41338 (10) | 0.0298 (6) | |
H18A | 0.5725 | 0.0898 | 0.4128 | 0.045* | |
H18B | 0.5055 | 0.1363 | 0.4418 | 0.045* | |
H18C | 0.5428 | 0.1515 | 0.3949 | 0.045* | |
C19 | 0.3467 (3) | 0.04774 (12) | 0.42384 (9) | 0.0300 (6) | |
H19A | 0.4064 | 0.0174 | 0.4162 | 0.045* | |
H19B | 0.2584 | 0.0358 | 0.4178 | 0.045* | |
H19C | 0.3548 | 0.0559 | 0.4536 | 0.045* | |
C20 | 0.1548 (3) | 0.28616 (13) | 0.44689 (9) | 0.0287 (6) | |
H20A | 0.1100 | 0.2956 | 0.4728 | 0.043* | |
H20B | 0.1579 | 0.3196 | 0.4289 | 0.043* | |
H20C | 0.2425 | 0.2738 | 0.4532 | 0.043* | |
C21 | −0.1413 (3) | 0.20508 (11) | 0.39819 (9) | 0.0237 (6) | |
H21A | −0.1288 | 0.1701 | 0.4140 | 0.036* | |
H21B | −0.1116 | 0.1995 | 0.3696 | 0.036* | |
H21C | −0.2327 | 0.2150 | 0.3980 | 0.036* | |
C22 | −0.2678 (2) | 0.38520 (11) | 0.39052 (8) | 0.0181 (5) | |
C23 | 0.3839 (3) | 0.23979 (12) | 0.38743 (10) | 0.0274 (6) | |
H23A | 0.3968 | 0.2404 | 0.4176 | 0.041* | |
H23B | 0.3624 | 0.2779 | 0.3777 | 0.041* | |
H23C | 0.4629 | 0.2270 | 0.3738 | 0.041* | |
C24 | −0.2623 (2) | 0.44726 (10) | 0.32803 (8) | 0.0177 (5) | |
H24 | −0.3333 | 0.4681 | 0.3423 | 0.021* | |
C25 | −0.2953 (3) | 0.43711 (11) | 0.28266 (8) | 0.0213 (5) | |
H25 | −0.2309 | 0.4105 | 0.2704 | 0.026* | |
C26 | −0.2927 (3) | 0.49256 (13) | 0.25858 (9) | 0.0250 (6) | |
H26 | −0.3612 | 0.5177 | 0.2701 | 0.030* | |
C27 | −0.1638 (3) | 0.52158 (13) | 0.26490 (9) | 0.0283 (6) | |
H27 | −0.0941 | 0.4970 | 0.2535 | 0.034* | |
C28 | −0.1414 (3) | 0.53042 (13) | 0.31142 (9) | 0.0278 (6) | |
H28 | −0.2108 | 0.5551 | 0.3229 | 0.033* | |
C29 | −0.0105 (3) | 0.55618 (15) | 0.32151 (12) | 0.0404 (8) | |
H29A | −0.0015 | 0.5926 | 0.3066 | 0.049* | |
H29B | −0.0059 | 0.5641 | 0.3517 | 0.049* | |
C30 | −0.1947 (3) | 0.42830 (11) | 0.41775 (8) | 0.0216 (5) | |
H30A | −0.1787 | 0.4107 | 0.4452 | 0.026* | |
H30B | −0.1099 | 0.4354 | 0.4048 | 0.026* | |
C31 | −0.2608 (3) | 0.48561 (12) | 0.42491 (10) | 0.0306 (7) | |
H31A | −0.2736 | 0.5046 | 0.3978 | 0.037* | |
H31B | −0.3465 | 0.4792 | 0.4374 | 0.037* | |
C32 | −0.1839 (3) | 0.52341 (12) | 0.45281 (9) | 0.0266 (6) | |
H32 | −0.0961 | 0.5286 | 0.4456 | 0.032* | |
C33 | −0.2250 (3) | 0.55056 (12) | 0.48666 (9) | 0.0252 (6) | |
C34 | −0.3594 (3) | 0.54813 (16) | 0.50357 (10) | 0.0375 (7) | |
H34A | −0.4136 | 0.5258 | 0.4849 | 0.056* | |
H34B | −0.3941 | 0.5865 | 0.5058 | 0.056* | |
H34C | −0.3583 | 0.5305 | 0.5311 | 0.056* | |
C35 | −0.1350 (4) | 0.58701 (13) | 0.51165 (10) | 0.0341 (7) | |
H35A | −0.0507 | 0.5881 | 0.4981 | 0.051* | |
H35B | −0.1261 | 0.5713 | 0.5397 | 0.051* | |
H35C | −0.1698 | 0.6254 | 0.5134 | 0.051* | |
C36 | −0.4134 (3) | 0.38705 (12) | 0.39665 (9) | 0.0243 (6) | |
H36A | −0.4456 | 0.4246 | 0.3891 | 0.036* | |
H36B | −0.4338 | 0.3793 | 0.4258 | 0.036* | |
H36C | −0.4541 | 0.3584 | 0.3790 | 0.036* | |
O10 | −0.3997 (2) | 0.13751 (9) | 0.22779 (6) | 0.0273 (4) | |
H10 | −0.4714 | 0.1258 | 0.2362 | 0.041* | |
O11 | −0.4936 (2) | 0.05506 (9) | 0.17049 (7) | 0.0288 (5) | |
H11O | −0.4720 | 0.0369 | 0.1918 | 0.043* | |
O12 | 0.02821 (19) | 0.35185 (9) | 0.17149 (6) | 0.0262 (4) | |
H12O | 0.0977 | 0.3687 | 0.1667 | 0.039* | |
O13 | 0.25499 (18) | 0.39169 (7) | 0.14829 (6) | 0.0178 (4) | |
O14 | 0.4169 (2) | 0.41404 (9) | 0.21516 (7) | 0.0324 (5) | |
H14O | 0.4261 | 0.4074 | 0.2406 | 0.049* | |
O15 | 0.3271 (2) | 0.50338 (9) | 0.27003 (6) | 0.0281 (4) | |
H15O | 0.2858 | 0.4761 | 0.2800 | 0.042* | |
O16 | 0.2073 (3) | 0.59746 (10) | 0.22487 (8) | 0.0413 (6) | |
H16O | 0.2724 | 0.6015 | 0.2400 | 0.062* | |
O17 | −0.05548 (19) | 0.54494 (9) | 0.16961 (7) | 0.0274 (4) | |
H17O | −0.0656 | 0.5110 | 0.1627 | 0.041* | |
O18 | 0.16520 (18) | 0.47889 (8) | 0.15374 (6) | 0.0209 (4) | |
C37 | −0.4063 (3) | 0.14845 (12) | 0.18410 (8) | 0.0212 (5) | |
H37 | −0.4894 | 0.1675 | 0.1771 | 0.025* | |
C38 | −0.3932 (3) | 0.09362 (11) | 0.15950 (8) | 0.0211 (5) | |
H38 | −0.3099 | 0.0758 | 0.1678 | 0.025* | |
C39 | −0.3886 (3) | 0.10314 (11) | 0.11215 (8) | 0.0204 (5) | |
C40 | −0.2727 (3) | 0.14311 (11) | 0.10428 (8) | 0.0186 (5) | |
H40 | −0.1977 | 0.1223 | 0.1163 | 0.022* | |
C41 | −0.2357 (3) | 0.15185 (12) | 0.05836 (8) | 0.0232 (5) | |
H41A | −0.2425 | 0.1155 | 0.0433 | 0.028* | |
H41B | −0.2956 | 0.1791 | 0.0453 | 0.028* | |
C42 | −0.0979 (3) | 0.17426 (12) | 0.05539 (8) | 0.0223 (5) | |
H42A | −0.0756 | 0.1796 | 0.0258 | 0.027* | |
H42B | −0.0385 | 0.1456 | 0.0670 | 0.027* | |
C43 | −0.0777 (3) | 0.23069 (11) | 0.07860 (8) | 0.0179 (5) | |
C44 | 0.0700 (3) | 0.24404 (11) | 0.08385 (8) | 0.0182 (5) | |
C45 | 0.1459 (3) | 0.25653 (13) | 0.04384 (9) | 0.0268 (6) | |
H45A | 0.0958 | 0.2811 | 0.0250 | 0.032* | |
H45B | 0.1679 | 0.2211 | 0.0291 | 0.032* | |
C46 | 0.2679 (3) | 0.28684 (12) | 0.05923 (9) | 0.0243 (6) | |
H46A | 0.2948 | 0.3161 | 0.0391 | 0.029* | |
H46B | 0.3391 | 0.2595 | 0.0626 | 0.029* | |
C47 | 0.2339 (2) | 0.31457 (11) | 0.10200 (8) | 0.0182 (5) | |
H47 | 0.2805 | 0.2928 | 0.1240 | 0.022* | |
C48 | 0.0880 (2) | 0.30137 (11) | 0.10697 (8) | 0.0176 (5) | |
H48 | 0.0397 | 0.3307 | 0.0909 | 0.021* | |
C49 | 0.0278 (3) | 0.29833 (11) | 0.15008 (8) | 0.0185 (5) | |
H49 | 0.0764 | 0.2701 | 0.1671 | 0.022* | |
C50 | −0.1119 (3) | 0.28012 (11) | 0.14770 (8) | 0.0193 (5) | |
H50A | −0.1622 | 0.3107 | 0.1344 | 0.023* | |
H50B | −0.1452 | 0.2753 | 0.1763 | 0.023* | |
C51 | −0.1340 (2) | 0.22517 (10) | 0.12360 (8) | 0.0158 (5) | |
H51 | −0.0775 | 0.1968 | 0.1376 | 0.019* | |
C52 | −0.2730 (2) | 0.20052 (10) | 0.12786 (8) | 0.0173 (5) | |
C53 | −0.2940 (3) | 0.18768 (11) | 0.17454 (8) | 0.0206 (5) | |
H53A | −0.2145 | 0.1706 | 0.1858 | 0.025* | |
H53B | −0.3080 | 0.2239 | 0.1893 | 0.025* | |
C54 | −0.5184 (3) | 0.12434 (13) | 0.09535 (10) | 0.0265 (6) | |
H54A | −0.5092 | 0.1345 | 0.0660 | 0.040* | |
H54B | −0.5456 | 0.1577 | 0.1112 | 0.040* | |
H54C | −0.5830 | 0.0944 | 0.0982 | 0.040* | |
C55 | −0.3609 (3) | 0.04530 (12) | 0.09204 (10) | 0.0287 (6) | |
H55A | −0.4295 | 0.0187 | 0.0994 | 0.043* | |
H55B | −0.2784 | 0.0308 | 0.1022 | 0.043* | |
H55C | −0.3573 | 0.0496 | 0.0618 | 0.043* | |
C56 | −0.1451 (3) | 0.27709 (12) | 0.05290 (9) | 0.0247 (6) | |
H56A | −0.1013 | 0.2813 | 0.0261 | 0.037* | |
H56B | −0.1419 | 0.3130 | 0.0681 | 0.037* | |
H56C | −0.2349 | 0.2664 | 0.0482 | 0.037* | |
C57 | 0.1427 (3) | 0.19585 (11) | 0.10615 (9) | 0.0244 (6) | |
H57A | 0.1425 | 0.1620 | 0.0886 | 0.037* | |
H57B | 0.1001 | 0.1874 | 0.1326 | 0.037* | |
H57C | 0.2315 | 0.2076 | 0.1114 | 0.037* | |
C58 | 0.2806 (2) | 0.37655 (11) | 0.10466 (8) | 0.0180 (5) | |
C59 | −0.3790 (3) | 0.24246 (11) | 0.11385 (9) | 0.0238 (6) | |
H59A | −0.4594 | 0.2338 | 0.1284 | 0.036* | |
H59B | −0.3924 | 0.2389 | 0.0838 | 0.036* | |
H59C | −0.3523 | 0.2812 | 0.1204 | 0.036* | |
C60 | 0.2777 (2) | 0.44714 (11) | 0.16242 (8) | 0.0181 (5) | |
H60 | 0.3537 | 0.4639 | 0.1479 | 0.022* | |
C61 | 0.3011 (3) | 0.44473 (11) | 0.20878 (8) | 0.0203 (5) | |
H61 | 0.2283 | 0.4245 | 0.2226 | 0.024* | |
C62 | 0.3110 (3) | 0.50446 (12) | 0.22604 (8) | 0.0217 (5) | |
H62 | 0.3892 | 0.5224 | 0.2137 | 0.026* | |
C63 | 0.1952 (3) | 0.53967 (12) | 0.21338 (9) | 0.0242 (6) | |
H63 | 0.1167 | 0.5237 | 0.2269 | 0.029* | |
C64 | 0.1783 (3) | 0.53689 (11) | 0.16623 (9) | 0.0215 (5) | |
H64 | 0.2555 | 0.5537 | 0.1524 | 0.026* | |
C65 | 0.0585 (3) | 0.56647 (12) | 0.15082 (9) | 0.0248 (6) | |
H65A | 0.0655 | 0.6074 | 0.1568 | 0.030* | |
H65B | 0.0523 | 0.5619 | 0.1203 | 0.030* | |
C66 | 0.2083 (3) | 0.41591 (11) | 0.07442 (8) | 0.0211 (5) | |
H66A | 0.1889 | 0.3943 | 0.0488 | 0.025* | |
H66B | 0.1251 | 0.4263 | 0.0873 | 0.025* | |
C67 | 0.2782 (3) | 0.47066 (12) | 0.06191 (9) | 0.0254 (6) | |
H67A | 0.3081 | 0.4903 | 0.0873 | 0.031* | |
H67B | 0.3548 | 0.4609 | 0.0451 | 0.031* | |
C68 | 0.1937 (3) | 0.50972 (12) | 0.03745 (9) | 0.0262 (6) | |
H68 | 0.1065 | 0.5120 | 0.0460 | 0.031* | |
C69 | 0.2267 (3) | 0.54150 (12) | 0.00513 (9) | 0.0274 (6) | |
C70 | 0.3588 (3) | 0.54339 (16) | −0.01410 (11) | 0.0382 (8) | |
H70A | 0.4132 | 0.5143 | −0.0014 | 0.057* | |
H70B | 0.3971 | 0.5807 | −0.0094 | 0.057* | |
H70C | 0.3520 | 0.5364 | −0.0440 | 0.057* | |
C71 | 0.1309 (4) | 0.58038 (15) | −0.01542 (12) | 0.0410 (8) | |
H71A | 0.0483 | 0.5779 | −0.0009 | 0.062* | |
H71B | 0.1195 | 0.5691 | −0.0445 | 0.062* | |
H71C | 0.1626 | 0.6194 | −0.0142 | 0.062* | |
C72 | 0.4268 (3) | 0.37728 (12) | 0.09915 (9) | 0.0234 (5) | |
H72A | 0.4586 | 0.4160 | 0.1024 | 0.035* | |
H72B | 0.4487 | 0.3634 | 0.0714 | 0.035* | |
H72C | 0.4666 | 0.3529 | 0.1201 | 0.035* | |
O19 | 0.1515 (3) | 0.43132 (13) | 0.35901 (11) | 0.0588 (8) | |
H19O | 0.1009 | 0.4157 | 0.3422 | 0.088* | |
C73 | 0.2808 (4) | 0.41550 (16) | 0.34906 (14) | 0.0470 (9) | |
H73A | 0.3160 | 0.3921 | 0.3715 | 0.070* | |
H73B | 0.3334 | 0.4496 | 0.3458 | 0.070* | |
H73C | 0.2814 | 0.3939 | 0.3231 | 0.070* | |
O20 | 0.4373 (3) | 0.29807 (13) | 0.20515 (11) | 0.0633 (9) | |
H20O | 0.4168 | 0.3319 | 0.2010 | 0.095* | |
C74 | 0.3367 (5) | 0.2702 (2) | 0.22155 (17) | 0.0679 (14) | |
H74A | 0.2672 | 0.2682 | 0.2011 | 0.102* | |
H74B | 0.3064 | 0.2902 | 0.2463 | 0.102* | |
H74C | 0.3633 | 0.2318 | 0.2292 | 0.102* | |
O21 | −0.1439 (3) | 0.43460 (11) | 0.16271 (10) | 0.0508 (7) | |
H21O | −0.0782 | 0.4149 | 0.1583 | 0.076* | |
C75 | −0.2370 (6) | 0.42230 (19) | 0.13306 (16) | 0.081 (2) | |
H75A | −0.1955 | 0.4159 | 0.1062 | 0.121* | |
H75B | −0.2969 | 0.4541 | 0.1308 | 0.121* | |
H75C | −0.2841 | 0.3882 | 0.1414 | 0.121* | |
O22 | 0.0358 (3) | 0.68496 (12) | 0.21231 (8) | 0.0477 (7) | |
H22O | 0.0641 | 0.6525 | 0.2177 | 0.071* | |
C76 | −0.0105 (4) | 0.70955 (18) | 0.24823 (11) | 0.0478 (10) | |
H76A | −0.0540 | 0.6808 | 0.2651 | 0.072* | |
H76B | −0.0716 | 0.7395 | 0.2411 | 0.072* | |
H76C | 0.0611 | 0.7257 | 0.2640 | 0.072* | |
O23A | 0.6350 (7) | 0.3030 (3) | 0.2567 (2) | 0.0622 (16)* | 0.50 |
H23O | 0.5432 | 0.3006 | 0.2502 | 0.093* | 0.50 |
C77A | 0.6744 (12) | 0.2659 (5) | 0.2840 (4) | 0.054 (3)* | 0.50 |
H77A | 0.6902 | 0.2297 | 0.2701 | 0.081* | 0.50 |
H77B | 0.6085 | 0.2610 | 0.3054 | 0.081* | 0.50 |
H77C | 0.7542 | 0.2793 | 0.2969 | 0.081* | 0.50 |
O23B | 0.5622 (8) | 0.3004 (3) | 0.2899 (2) | 0.074 (2)* | 0.50 |
H23P | 0.5042 | 0.2958 | 0.2662 | 0.110* | 0.50 |
C77B | 0.6413 (10) | 0.2591 (4) | 0.2890 (3) | 0.038 (2)* | 0.50 |
H77D | 0.6023 | 0.2272 | 0.2741 | 0.057* | 0.50 |
H77E | 0.6622 | 0.2475 | 0.3174 | 0.057* | 0.50 |
H77F | 0.7201 | 0.2708 | 0.2747 | 0.057* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0230 (10) | 0.0384 (11) | 0.0219 (10) | 0.0012 (9) | 0.0048 (8) | −0.0061 (8) |
O2 | 0.0201 (9) | 0.0275 (10) | 0.0334 (11) | 0.0095 (8) | −0.0017 (8) | −0.0097 (9) |
O3 | 0.0236 (10) | 0.0282 (10) | 0.0269 (10) | 0.0094 (8) | 0.0053 (8) | 0.0110 (8) |
O4 | 0.0191 (9) | 0.0186 (8) | 0.0157 (8) | 0.0040 (7) | −0.0026 (7) | −0.0003 (7) |
O5 | 0.0273 (11) | 0.0312 (11) | 0.0329 (11) | −0.0075 (9) | −0.0136 (9) | 0.0080 (9) |
O6 | 0.0257 (11) | 0.0460 (13) | 0.0212 (10) | 0.0040 (10) | −0.0031 (8) | 0.0076 (9) |
O7 | 0.0353 (12) | 0.0375 (12) | 0.0374 (12) | −0.0029 (10) | 0.0019 (10) | 0.0166 (10) |
O8 | 0.0256 (12) | 0.077 (2) | 0.0505 (15) | −0.0091 (13) | −0.0042 (11) | 0.0161 (14) |
O9 | 0.0190 (9) | 0.0243 (9) | 0.0248 (9) | −0.0028 (8) | −0.0065 (8) | 0.0057 (8) |
C1 | 0.0152 (11) | 0.0260 (13) | 0.0237 (13) | 0.0004 (10) | 0.0019 (10) | −0.0056 (10) |
C2 | 0.0155 (12) | 0.0218 (12) | 0.0263 (13) | 0.0038 (10) | −0.0011 (10) | −0.0064 (10) |
C3 | 0.0189 (12) | 0.0207 (12) | 0.0248 (13) | 0.0052 (10) | −0.0030 (10) | −0.0027 (10) |
C4 | 0.0201 (12) | 0.0200 (12) | 0.0180 (12) | 0.0050 (10) | −0.0014 (10) | −0.0007 (9) |
C5 | 0.0355 (16) | 0.0289 (14) | 0.0175 (12) | 0.0169 (13) | −0.0042 (11) | −0.0010 (11) |
C6 | 0.0358 (16) | 0.0312 (14) | 0.0145 (12) | 0.0153 (13) | 0.0037 (11) | 0.0025 (11) |
C7 | 0.0233 (13) | 0.0199 (12) | 0.0159 (11) | 0.0074 (10) | −0.0015 (10) | −0.0027 (9) |
C8 | 0.0201 (12) | 0.0203 (12) | 0.0167 (11) | 0.0062 (10) | 0.0020 (10) | 0.0016 (9) |
C9 | 0.0341 (16) | 0.0310 (14) | 0.0173 (12) | 0.0117 (13) | 0.0051 (11) | 0.0047 (11) |
C10 | 0.0270 (14) | 0.0289 (14) | 0.0194 (13) | 0.0080 (12) | 0.0055 (11) | 0.0046 (11) |
C11 | 0.0181 (12) | 0.0197 (11) | 0.0157 (11) | 0.0034 (10) | 0.0027 (9) | 0.0002 (9) |
C12 | 0.0172 (12) | 0.0196 (12) | 0.0161 (11) | 0.0034 (10) | −0.0004 (9) | −0.0009 (9) |
C13 | 0.0183 (12) | 0.0213 (12) | 0.0167 (11) | 0.0047 (10) | 0.0008 (10) | 0.0029 (10) |
C14 | 0.0183 (12) | 0.0221 (12) | 0.0209 (12) | 0.0056 (10) | 0.0022 (10) | 0.0013 (10) |
C15 | 0.0140 (11) | 0.0192 (11) | 0.0154 (11) | 0.0039 (10) | −0.0018 (9) | −0.0026 (9) |
C16 | 0.0166 (12) | 0.0178 (11) | 0.0203 (12) | 0.0039 (10) | −0.0027 (10) | −0.0036 (9) |
C17 | 0.0173 (12) | 0.0230 (12) | 0.0201 (12) | 0.0032 (10) | 0.0010 (10) | 0.0000 (10) |
C18 | 0.0227 (14) | 0.0302 (15) | 0.0365 (16) | 0.0072 (12) | −0.0120 (12) | −0.0066 (13) |
C19 | 0.0342 (16) | 0.0250 (14) | 0.0309 (15) | 0.0107 (13) | 0.0011 (13) | 0.0021 (12) |
C20 | 0.0290 (15) | 0.0308 (15) | 0.0263 (14) | 0.0108 (12) | −0.0099 (12) | −0.0114 (12) |
C21 | 0.0230 (13) | 0.0185 (12) | 0.0297 (14) | 0.0015 (11) | 0.0028 (11) | 0.0003 (10) |
C22 | 0.0167 (12) | 0.0211 (12) | 0.0165 (11) | 0.0038 (10) | −0.0011 (9) | −0.0003 (9) |
C23 | 0.0203 (13) | 0.0225 (13) | 0.0395 (16) | 0.0015 (11) | −0.0066 (12) | −0.0057 (12) |
C24 | 0.0156 (11) | 0.0183 (11) | 0.0193 (11) | 0.0021 (10) | −0.0034 (9) | 0.0019 (9) |
C25 | 0.0195 (12) | 0.0226 (12) | 0.0217 (12) | 0.0004 (10) | −0.0047 (10) | 0.0021 (10) |
C26 | 0.0220 (13) | 0.0311 (14) | 0.0220 (13) | 0.0016 (11) | −0.0016 (11) | 0.0078 (11) |
C27 | 0.0231 (14) | 0.0329 (15) | 0.0288 (14) | 0.0009 (12) | −0.0009 (12) | 0.0101 (12) |
C28 | 0.0257 (14) | 0.0263 (14) | 0.0313 (15) | −0.0037 (12) | −0.0039 (12) | 0.0077 (11) |
C29 | 0.0393 (18) | 0.0351 (18) | 0.047 (2) | −0.0151 (15) | −0.0125 (16) | 0.0107 (15) |
C30 | 0.0251 (13) | 0.0200 (12) | 0.0197 (12) | 0.0043 (10) | −0.0036 (10) | −0.0015 (10) |
C31 | 0.0329 (16) | 0.0283 (14) | 0.0308 (15) | 0.0115 (13) | −0.0108 (13) | −0.0129 (12) |
C32 | 0.0297 (15) | 0.0226 (13) | 0.0275 (14) | 0.0016 (11) | −0.0045 (12) | −0.0025 (11) |
C33 | 0.0336 (15) | 0.0212 (12) | 0.0209 (12) | 0.0000 (11) | −0.0065 (11) | −0.0004 (10) |
C34 | 0.0368 (18) | 0.0458 (19) | 0.0300 (15) | 0.0044 (15) | −0.0001 (14) | −0.0073 (14) |
C35 | 0.0464 (19) | 0.0256 (14) | 0.0304 (15) | −0.0079 (14) | −0.0079 (14) | −0.0047 (12) |
C36 | 0.0169 (12) | 0.0272 (14) | 0.0286 (14) | 0.0047 (11) | 0.0036 (11) | 0.0004 (11) |
O10 | 0.0216 (10) | 0.0380 (11) | 0.0223 (10) | −0.0074 (9) | 0.0034 (8) | 0.0038 (8) |
O11 | 0.0229 (10) | 0.0276 (11) | 0.0360 (11) | −0.0111 (8) | −0.0019 (9) | 0.0093 (9) |
O12 | 0.0212 (10) | 0.0282 (10) | 0.0293 (10) | −0.0086 (8) | 0.0098 (8) | −0.0126 (8) |
O13 | 0.0181 (9) | 0.0184 (8) | 0.0170 (8) | −0.0027 (7) | −0.0012 (7) | −0.0004 (7) |
O14 | 0.0317 (12) | 0.0318 (11) | 0.0337 (11) | 0.0118 (9) | −0.0174 (10) | −0.0072 (9) |
O15 | 0.0288 (11) | 0.0345 (11) | 0.0210 (10) | 0.0025 (9) | −0.0065 (8) | −0.0052 (8) |
O16 | 0.0424 (14) | 0.0312 (11) | 0.0502 (15) | 0.0155 (10) | −0.0247 (12) | −0.0170 (10) |
O17 | 0.0193 (9) | 0.0271 (10) | 0.0357 (11) | 0.0026 (8) | −0.0009 (8) | 0.0001 (9) |
O18 | 0.0168 (9) | 0.0203 (9) | 0.0255 (9) | 0.0011 (7) | −0.0047 (7) | −0.0009 (7) |
C37 | 0.0140 (11) | 0.0256 (13) | 0.0240 (13) | −0.0020 (10) | 0.0005 (10) | 0.0059 (10) |
C38 | 0.0169 (12) | 0.0220 (12) | 0.0245 (13) | −0.0047 (10) | −0.0010 (10) | 0.0045 (10) |
C39 | 0.0188 (12) | 0.0189 (12) | 0.0236 (12) | −0.0041 (10) | −0.0021 (10) | 0.0016 (10) |
C40 | 0.0173 (12) | 0.0178 (11) | 0.0207 (12) | −0.0022 (10) | −0.0022 (10) | 0.0004 (9) |
C41 | 0.0277 (14) | 0.0228 (12) | 0.0191 (12) | −0.0061 (11) | −0.0025 (10) | −0.0021 (10) |
C42 | 0.0250 (14) | 0.0228 (13) | 0.0191 (12) | −0.0046 (11) | 0.0027 (11) | −0.0036 (10) |
C43 | 0.0188 (12) | 0.0168 (11) | 0.0180 (11) | −0.0028 (10) | 0.0003 (10) | 0.0006 (9) |
C44 | 0.0184 (12) | 0.0184 (12) | 0.0178 (11) | −0.0021 (10) | 0.0022 (10) | −0.0028 (9) |
C45 | 0.0261 (14) | 0.0330 (15) | 0.0212 (13) | −0.0088 (12) | 0.0071 (11) | −0.0072 (11) |
C46 | 0.0222 (14) | 0.0263 (13) | 0.0245 (13) | −0.0033 (11) | 0.0078 (11) | −0.0048 (11) |
C47 | 0.0146 (11) | 0.0203 (12) | 0.0197 (12) | −0.0016 (10) | 0.0021 (9) | −0.0006 (9) |
C48 | 0.0155 (12) | 0.0174 (11) | 0.0197 (12) | −0.0021 (9) | 0.0025 (10) | −0.0013 (9) |
C49 | 0.0180 (12) | 0.0189 (11) | 0.0186 (12) | −0.0020 (10) | 0.0021 (10) | −0.0024 (9) |
C50 | 0.0177 (12) | 0.0184 (11) | 0.0219 (12) | −0.0026 (10) | 0.0059 (10) | −0.0009 (10) |
C51 | 0.0135 (11) | 0.0153 (11) | 0.0186 (11) | −0.0001 (9) | 0.0001 (9) | 0.0009 (9) |
C52 | 0.0150 (11) | 0.0153 (11) | 0.0216 (12) | −0.0012 (9) | 0.0002 (10) | 0.0009 (9) |
C53 | 0.0181 (12) | 0.0215 (12) | 0.0222 (12) | −0.0033 (10) | 0.0020 (10) | −0.0009 (10) |
C54 | 0.0190 (13) | 0.0281 (14) | 0.0323 (15) | −0.0042 (11) | −0.0076 (11) | 0.0021 (12) |
C55 | 0.0300 (15) | 0.0200 (13) | 0.0360 (16) | −0.0061 (12) | −0.0004 (13) | −0.0027 (11) |
C56 | 0.0242 (14) | 0.0275 (13) | 0.0225 (13) | −0.0042 (12) | −0.0042 (11) | 0.0081 (11) |
C57 | 0.0175 (13) | 0.0213 (12) | 0.0346 (15) | 0.0010 (10) | 0.0018 (11) | −0.0023 (11) |
C58 | 0.0162 (12) | 0.0199 (11) | 0.0180 (12) | −0.0016 (10) | 0.0013 (9) | 0.0015 (9) |
C59 | 0.0175 (12) | 0.0201 (12) | 0.0338 (15) | 0.0013 (10) | −0.0016 (11) | 0.0038 (11) |
C60 | 0.0135 (11) | 0.0187 (11) | 0.0220 (12) | −0.0004 (9) | −0.0027 (9) | −0.0010 (9) |
C61 | 0.0187 (12) | 0.0214 (12) | 0.0210 (12) | −0.0008 (10) | −0.0038 (10) | 0.0002 (10) |
C62 | 0.0170 (12) | 0.0264 (13) | 0.0216 (13) | 0.0014 (10) | −0.0033 (10) | −0.0047 (10) |
C63 | 0.0208 (13) | 0.0264 (13) | 0.0255 (13) | 0.0032 (11) | −0.0044 (11) | −0.0057 (11) |
C64 | 0.0188 (12) | 0.0196 (12) | 0.0260 (13) | −0.0005 (10) | −0.0032 (10) | −0.0015 (10) |
C65 | 0.0222 (13) | 0.0241 (13) | 0.0281 (14) | 0.0027 (11) | −0.0035 (11) | 0.0027 (11) |
C66 | 0.0203 (12) | 0.0233 (12) | 0.0197 (12) | −0.0030 (10) | −0.0036 (10) | 0.0029 (10) |
C67 | 0.0239 (14) | 0.0272 (14) | 0.0252 (13) | −0.0045 (11) | −0.0028 (11) | 0.0084 (11) |
C68 | 0.0249 (14) | 0.0246 (13) | 0.0292 (14) | 0.0009 (11) | −0.0026 (12) | 0.0029 (11) |
C69 | 0.0325 (16) | 0.0238 (13) | 0.0258 (14) | −0.0011 (12) | −0.0058 (12) | 0.0038 (11) |
C70 | 0.0363 (18) | 0.0432 (18) | 0.0353 (17) | −0.0021 (15) | 0.0012 (14) | 0.0159 (14) |
C71 | 0.044 (2) | 0.0348 (17) | 0.0439 (19) | 0.0079 (15) | −0.0075 (16) | 0.0139 (15) |
C72 | 0.0160 (12) | 0.0245 (13) | 0.0298 (14) | −0.0012 (10) | 0.0038 (11) | −0.0008 (11) |
O19 | 0.0466 (16) | 0.0481 (16) | 0.082 (2) | 0.0054 (14) | −0.0113 (16) | 0.0003 (15) |
C73 | 0.0344 (18) | 0.0382 (18) | 0.068 (3) | −0.0035 (15) | −0.0143 (18) | 0.0072 (18) |
O20 | 0.069 (2) | 0.0478 (16) | 0.073 (2) | 0.0073 (16) | 0.0050 (18) | −0.0011 (15) |
C74 | 0.066 (3) | 0.068 (3) | 0.071 (3) | −0.017 (3) | −0.019 (3) | 0.029 (3) |
O21 | 0.0400 (14) | 0.0359 (13) | 0.077 (2) | −0.0003 (11) | 0.0025 (14) | −0.0146 (13) |
C75 | 0.133 (5) | 0.046 (2) | 0.063 (3) | 0.042 (3) | −0.053 (3) | −0.022 (2) |
O22 | 0.0579 (17) | 0.0488 (15) | 0.0362 (13) | 0.0204 (13) | −0.0034 (12) | 0.0028 (11) |
C76 | 0.065 (3) | 0.041 (2) | 0.0370 (18) | 0.0166 (18) | −0.0116 (19) | −0.0058 (15) |
O1—C1 | 1.444 (3) | O18—C60 | 1.418 (3) |
O1—H1O | 0.8400 | O18—C64 | 1.436 (3) |
O2—C2 | 1.427 (3) | C37—C53 | 1.523 (4) |
O2—H2O | 0.8400 | C37—C38 | 1.526 (4) |
O3—C13 | 1.440 (3) | C37—H37 | 1.0000 |
O3—H3O | 0.8400 | C38—C39 | 1.542 (4) |
O4—C24 | 1.398 (3) | C38—H38 | 1.0000 |
O4—C22 | 1.469 (3) | C39—C54 | 1.539 (4) |
O5—C25 | 1.416 (3) | C39—C55 | 1.541 (4) |
O5—H5O | 0.9801 | C39—C40 | 1.553 (3) |
O6—C26 | 1.424 (3) | C40—C41 | 1.542 (4) |
O6—H6O | 0.8400 | C40—C52 | 1.556 (3) |
O7—C27 | 1.412 (4) | C40—H40 | 1.0000 |
O7—H7O | 0.8402 | C41—C42 | 1.531 (4) |
O8—C29 | 1.417 (5) | C41—H41A | 0.9900 |
O8—H8O | 0.8400 | C41—H41B | 0.9900 |
O9—C24 | 1.422 (3) | C42—C43 | 1.544 (3) |
O9—C28 | 1.431 (3) | C42—H42A | 0.9900 |
C1—C2 | 1.530 (4) | C42—H42B | 0.9900 |
C1—C17 | 1.533 (4) | C43—C56 | 1.543 (4) |
C1—H1 | 1.0000 | C43—C51 | 1.569 (3) |
C2—C3 | 1.542 (4) | C43—C44 | 1.577 (4) |
C2—H2 | 1.0000 | C44—C45 | 1.540 (4) |
C3—C19 | 1.538 (4) | C44—C57 | 1.545 (4) |
C3—C18 | 1.544 (4) | C44—C48 | 1.558 (3) |
C3—C4 | 1.561 (4) | C45—C46 | 1.540 (4) |
C4—C5 | 1.531 (4) | C45—H45A | 0.9900 |
C4—C16 | 1.554 (4) | C45—H45B | 0.9900 |
C4—H4 | 1.0000 | C46—C47 | 1.566 (4) |
C5—C6 | 1.536 (4) | C46—H46A | 0.9900 |
C5—H5A | 0.9900 | C46—H46B | 0.9900 |
C5—H5B | 0.9900 | C47—C58 | 1.547 (4) |
C6—C7 | 1.547 (4) | C47—C48 | 1.558 (4) |
C6—H6A | 0.9900 | C47—H47 | 1.0000 |
C6—H6B | 0.9900 | C48—C49 | 1.525 (3) |
C7—C20 | 1.544 (4) | C48—H48 | 1.0000 |
C7—C15 | 1.564 (3) | C49—C50 | 1.518 (4) |
C7—C8 | 1.566 (4) | C49—H49 | 1.0000 |
C8—C9 | 1.539 (4) | C50—C51 | 1.531 (3) |
C8—C21 | 1.550 (4) | C50—H50A | 0.9900 |
C8—C12 | 1.557 (4) | C50—H50B | 0.9900 |
C9—C10 | 1.552 (4) | C51—C52 | 1.566 (3) |
C9—H9A | 0.9900 | C51—H51 | 1.0000 |
C9—H9B | 0.9900 | C52—C53 | 1.549 (4) |
C10—C11 | 1.563 (4) | C52—C59 | 1.550 (4) |
C10—H10A | 0.9900 | C53—H53A | 0.9900 |
C10—H10B | 0.9900 | C53—H53B | 0.9900 |
C11—C22 | 1.546 (3) | C54—H54A | 0.9800 |
C11—C12 | 1.556 (4) | C54—H54B | 0.9800 |
C11—H11 | 1.0000 | C54—H54C | 0.9800 |
C12—C13 | 1.529 (3) | C55—H55A | 0.9800 |
C12—H12 | 1.0000 | C55—H55B | 0.9800 |
C13—C14 | 1.525 (4) | C55—H55C | 0.9800 |
C13—H13 | 1.0000 | C56—H56A | 0.9800 |
C14—C15 | 1.539 (3) | C56—H56B | 0.9800 |
C14—H14A | 0.9900 | C56—H56C | 0.9800 |
C14—H14B | 0.9900 | C57—H57A | 0.9800 |
C15—C16 | 1.569 (3) | C57—H57B | 0.9800 |
C15—H15 | 1.0000 | C57—H57C | 0.9800 |
C16—C23 | 1.548 (4) | C58—C72 | 1.530 (4) |
C16—C17 | 1.553 (4) | C58—C66 | 1.543 (4) |
C17—H17A | 0.9900 | C59—H59A | 0.9800 |
C17—H17B | 0.9900 | C59—H59B | 0.9800 |
C18—H18A | 0.9800 | C59—H59C | 0.9800 |
C18—H18B | 0.9800 | C60—C61 | 1.514 (4) |
C18—H18C | 0.9800 | C60—H60 | 1.0000 |
C19—H19A | 0.9800 | C61—C62 | 1.522 (4) |
C19—H19B | 0.9800 | C61—H61 | 1.0000 |
C19—H19C | 0.9800 | C62—C63 | 1.521 (4) |
C20—H20A | 0.9800 | C62—H62 | 1.0000 |
C20—H20B | 0.9800 | C63—C64 | 1.530 (4) |
C20—H20C | 0.9800 | C63—H63 | 1.0000 |
C21—H21A | 0.9800 | C64—C65 | 1.513 (4) |
C21—H21B | 0.9800 | C64—H64 | 1.0000 |
C21—H21C | 0.9800 | C65—H65A | 0.9900 |
C22—C36 | 1.528 (4) | C65—H65B | 0.9900 |
C22—C30 | 1.545 (4) | C66—C67 | 1.539 (4) |
C23—H23A | 0.9800 | C66—H66A | 0.9900 |
C23—H23B | 0.9800 | C66—H66B | 0.9900 |
C23—H23C | 0.9800 | C67—C68 | 1.499 (4) |
C24—C25 | 1.520 (4) | C67—H67A | 0.9900 |
C24—H24 | 1.0000 | C67—H67B | 0.9900 |
C25—C26 | 1.524 (4) | C68—C69 | 1.329 (4) |
C25—H25 | 1.0000 | C68—H68 | 0.9500 |
C26—C27 | 1.520 (4) | C69—C70 | 1.507 (5) |
C26—H26 | 1.0000 | C69—C71 | 1.510 (4) |
C27—C28 | 1.531 (4) | C70—H70A | 0.9800 |
C27—H27 | 1.0000 | C70—H70B | 0.9800 |
C28—C29 | 1.527 (4) | C70—H70C | 0.9800 |
C28—H28 | 1.0000 | C71—H71A | 0.9800 |
C29—H29A | 0.9900 | C71—H71B | 0.9800 |
C29—H29B | 0.9900 | C71—H71C | 0.9800 |
C30—C31 | 1.537 (4) | C72—H72A | 0.9800 |
C30—H30A | 0.9900 | C72—H72B | 0.9800 |
C30—H30B | 0.9900 | C72—H72C | 0.9800 |
C31—C32 | 1.499 (4) | O19—C73 | 1.432 (5) |
C31—H31A | 0.9900 | O19—H19O | 0.8400 |
C31—H31B | 0.9900 | C73—H73A | 0.9800 |
C32—C33 | 1.335 (4) | C73—H73B | 0.9800 |
C32—H32 | 0.9500 | C73—H73C | 0.9800 |
C33—C34 | 1.502 (5) | O20—C74 | 1.345 (6) |
C33—C35 | 1.505 (4) | O20—H20O | 0.8400 |
C34—H34A | 0.9800 | C74—H74A | 0.9800 |
C34—H34B | 0.9800 | C74—H74B | 0.9800 |
C34—H34C | 0.9800 | C74—H74C | 0.9800 |
C35—H35A | 0.9800 | O21—C75 | 1.390 (5) |
C35—H35B | 0.9800 | O21—H21O | 0.8400 |
C35—H35C | 0.9800 | C75—H75A | 0.9800 |
C36—H36A | 0.9800 | C75—H75B | 0.9800 |
C36—H36B | 0.9800 | C75—H75C | 0.9800 |
C36—H36C | 0.9800 | O22—C76 | 1.382 (4) |
O10—C37 | 1.432 (3) | O22—H22O | 0.8400 |
O10—H10 | 0.8400 | C76—H76A | 0.9800 |
O11—C38 | 1.431 (3) | C76—H76B | 0.9800 |
O11—H11O | 0.8400 | C76—H76C | 0.9800 |
O12—C49 | 1.441 (3) | O23A—C77A | 1.307 (13) |
O12—H12O | 0.8400 | O23A—H23O | 0.9800 |
O13—C60 | 1.408 (3) | O23A—H23P | 1.4040 |
O13—C58 | 1.474 (3) | C77A—H77A | 0.9800 |
O14—C61 | 1.422 (3) | C77A—H77B | 0.9800 |
O14—H14O | 0.8400 | C77A—H77C | 0.9800 |
O15—C62 | 1.427 (3) | O23B—C77B | 1.278 (12) |
O15—H15O | 0.8400 | O23B—H23O | 1.2960 |
O16—C63 | 1.422 (3) | O23B—H23P | 0.9801 |
O16—H16O | 0.8400 | C77B—H77D | 0.9800 |
O17—C65 | 1.425 (3) | C77B—H77E | 0.9800 |
O17—H17O | 0.8400 | C77B—H77F | 0.9800 |
C1—O1—H1O | 109.5 | C37—C38—H38 | 107.3 |
C2—O2—H2O | 109.5 | C39—C38—H38 | 107.3 |
C13—O3—H3O | 109.5 | C54—C39—C55 | 107.8 (2) |
C24—O4—C22 | 120.68 (19) | C54—C39—C38 | 111.6 (2) |
C25—O5—H5O | 109.3 | C55—C39—C38 | 107.0 (2) |
C26—O6—H6O | 109.5 | C54—C39—C40 | 115.2 (2) |
C27—O7—H7O | 109.4 | C55—C39—C40 | 109.1 (2) |
C29—O8—H8O | 109.5 | C38—C39—C40 | 105.9 (2) |
C24—O9—C28 | 114.2 (2) | C41—C40—C39 | 115.6 (2) |
O1—C1—C2 | 110.8 (2) | C41—C40—C52 | 110.6 (2) |
O1—C1—C17 | 109.9 (2) | C39—C40—C52 | 116.7 (2) |
C2—C1—C17 | 110.3 (2) | C41—C40—H40 | 104.0 |
O1—C1—H1 | 108.6 | C39—C40—H40 | 104.0 |
C2—C1—H1 | 108.6 | C52—C40—H40 | 104.0 |
C17—C1—H1 | 108.6 | C42—C41—C40 | 109.9 (2) |
O2—C2—C1 | 111.5 (2) | C42—C41—H41A | 109.7 |
O2—C2—C3 | 110.2 (2) | C40—C41—H41A | 109.7 |
C1—C2—C3 | 112.4 (2) | C42—C41—H41B | 109.7 |
O2—C2—H2 | 107.5 | C40—C41—H41B | 109.7 |
C1—C2—H2 | 107.5 | H41A—C41—H41B | 108.2 |
C3—C2—H2 | 107.5 | C41—C42—C43 | 113.4 (2) |
C19—C3—C2 | 107.6 (2) | C41—C42—H42A | 108.9 |
C19—C3—C18 | 106.8 (2) | C43—C42—H42A | 108.9 |
C2—C3—C18 | 112.0 (2) | C41—C42—H42B | 108.9 |
C19—C3—C4 | 109.0 (2) | C43—C42—H42B | 108.9 |
C2—C3—C4 | 105.6 (2) | H42A—C42—H42B | 107.7 |
C18—C3—C4 | 115.5 (2) | C56—C43—C42 | 107.0 (2) |
C5—C4—C16 | 111.0 (2) | C56—C43—C51 | 112.6 (2) |
C5—C4—C3 | 114.7 (2) | C42—C43—C51 | 108.9 (2) |
C16—C4—C3 | 116.9 (2) | C56—C43—C44 | 111.0 (2) |
C5—C4—H4 | 104.2 | C42—C43—C44 | 111.0 (2) |
C16—C4—H4 | 104.2 | C51—C43—C44 | 106.3 (2) |
C3—C4—H4 | 104.2 | C45—C44—C57 | 106.2 (2) |
C4—C5—C6 | 109.9 (2) | C45—C44—C48 | 99.9 (2) |
C4—C5—H5A | 109.7 | C57—C44—C48 | 111.2 (2) |
C6—C5—H5A | 109.7 | C45—C44—C43 | 116.6 (2) |
C4—C5—H5B | 109.7 | C57—C44—C43 | 112.3 (2) |
C6—C5—H5B | 109.7 | C48—C44—C43 | 110.0 (2) |
H5A—C5—H5B | 108.2 | C44—C45—C46 | 104.0 (2) |
C5—C6—C7 | 112.8 (2) | C44—C45—H45A | 110.9 |
C5—C6—H6A | 109.0 | C46—C45—H45A | 110.9 |
C7—C6—H6A | 109.0 | C44—C45—H45B | 110.9 |
C5—C6—H6B | 109.0 | C46—C45—H45B | 110.9 |
C7—C6—H6B | 109.0 | H45A—C45—H45B | 109.0 |
H6A—C6—H6B | 107.8 | C45—C46—C47 | 107.0 (2) |
C20—C7—C6 | 106.7 (2) | C45—C46—H46A | 110.3 |
C20—C7—C15 | 112.3 (2) | C47—C46—H46A | 110.3 |
C6—C7—C15 | 109.6 (2) | C45—C46—H46B | 110.3 |
C20—C7—C8 | 111.0 (2) | C47—C46—H46B | 110.3 |
C6—C7—C8 | 111.1 (2) | H46A—C46—H46B | 108.6 |
C15—C7—C8 | 106.1 (2) | C58—C47—C48 | 119.4 (2) |
C9—C8—C21 | 105.6 (2) | C58—C47—C46 | 112.0 (2) |
C9—C8—C12 | 100.7 (2) | C48—C47—C46 | 103.1 (2) |
C21—C8—C12 | 110.6 (2) | C58—C47—H47 | 107.3 |
C9—C8—C7 | 116.2 (2) | C48—C47—H47 | 107.3 |
C21—C8—C7 | 112.7 (2) | C46—C47—H47 | 107.3 |
C12—C8—C7 | 110.3 (2) | C49—C48—C47 | 120.2 (2) |
C8—C9—C10 | 103.7 (2) | C49—C48—C44 | 110.2 (2) |
C8—C9—H9A | 111.0 | C47—C48—C44 | 104.0 (2) |
C10—C9—H9A | 111.0 | C49—C48—H48 | 107.3 |
C8—C9—H9B | 111.0 | C47—C48—H48 | 107.3 |
C10—C9—H9B | 111.0 | C44—C48—H48 | 107.3 |
H9A—C9—H9B | 109.0 | O12—C49—C50 | 106.1 (2) |
C9—C10—C11 | 107.1 (2) | O12—C49—C48 | 113.1 (2) |
C9—C10—H10A | 110.3 | C50—C49—C48 | 111.1 (2) |
C11—C10—H10A | 110.3 | O12—C49—H49 | 108.8 |
C9—C10—H10B | 110.3 | C50—C49—H49 | 108.8 |
C11—C10—H10B | 110.3 | C48—C49—H49 | 108.8 |
H10A—C10—H10B | 108.6 | C49—C50—C51 | 114.2 (2) |
C22—C11—C12 | 119.7 (2) | C49—C50—H50A | 108.7 |
C22—C11—C10 | 111.9 (2) | C51—C50—H50A | 108.7 |
C12—C11—C10 | 103.3 (2) | C49—C50—H50B | 108.7 |
C22—C11—H11 | 107.1 | C51—C50—H50B | 108.7 |
C12—C11—H11 | 107.1 | H50A—C50—H50B | 107.6 |
C10—C11—H11 | 107.1 | C50—C51—C52 | 114.2 (2) |
C13—C12—C11 | 119.8 (2) | C50—C51—C43 | 110.0 (2) |
C13—C12—C8 | 110.1 (2) | C52—C51—C43 | 117.2 (2) |
C11—C12—C8 | 103.3 (2) | C50—C51—H51 | 104.7 |
C13—C12—H12 | 107.7 | C52—C51—H51 | 104.7 |
C11—C12—H12 | 107.7 | C43—C51—H51 | 104.7 |
C8—C12—H12 | 107.7 | C53—C52—C59 | 107.9 (2) |
O3—C13—C14 | 105.1 (2) | C53—C52—C40 | 107.6 (2) |
O3—C13—C12 | 112.3 (2) | C59—C52—C40 | 114.7 (2) |
C14—C13—C12 | 111.3 (2) | C53—C52—C51 | 106.7 (2) |
O3—C13—H13 | 109.3 | C59—C52—C51 | 113.2 (2) |
C14—C13—H13 | 109.3 | C40—C52—C51 | 106.3 (2) |
C12—C13—H13 | 109.3 | C37—C53—C52 | 115.1 (2) |
C13—C14—C15 | 114.1 (2) | C37—C53—H53A | 108.5 |
C13—C14—H14A | 108.7 | C52—C53—H53A | 108.5 |
C15—C14—H14A | 108.7 | C37—C53—H53B | 108.5 |
C13—C14—H14B | 108.7 | C52—C53—H53B | 108.5 |
C15—C14—H14B | 108.7 | H53A—C53—H53B | 107.5 |
H14A—C14—H14B | 107.6 | C39—C54—H54A | 109.5 |
C14—C15—C7 | 109.9 (2) | C39—C54—H54B | 109.5 |
C14—C15—C16 | 113.9 (2) | H54A—C54—H54B | 109.5 |
C7—C15—C16 | 117.3 (2) | C39—C54—H54C | 109.5 |
C14—C15—H15 | 104.8 | H54A—C54—H54C | 109.5 |
C7—C15—H15 | 104.8 | H54B—C54—H54C | 109.5 |
C16—C15—H15 | 104.8 | C39—C55—H55A | 109.5 |
C23—C16—C17 | 107.9 (2) | C39—C55—H55B | 109.5 |
C23—C16—C4 | 114.7 (2) | H55A—C55—H55B | 109.5 |
C17—C16—C4 | 107.3 (2) | C39—C55—H55C | 109.5 |
C23—C16—C15 | 113.4 (2) | H55A—C55—H55C | 109.5 |
C17—C16—C15 | 107.1 (2) | H55B—C55—H55C | 109.5 |
C4—C16—C15 | 105.9 (2) | C43—C56—H56A | 109.5 |
C1—C17—C16 | 115.1 (2) | C43—C56—H56B | 109.5 |
C1—C17—H17A | 108.5 | H56A—C56—H56B | 109.5 |
C16—C17—H17A | 108.5 | C43—C56—H56C | 109.5 |
C1—C17—H17B | 108.5 | H56A—C56—H56C | 109.5 |
C16—C17—H17B | 108.5 | H56B—C56—H56C | 109.5 |
H17A—C17—H17B | 107.5 | C44—C57—H57A | 109.5 |
C3—C18—H18A | 109.5 | C44—C57—H57B | 109.5 |
C3—C18—H18B | 109.5 | H57A—C57—H57B | 109.5 |
H18A—C18—H18B | 109.5 | C44—C57—H57C | 109.5 |
C3—C18—H18C | 109.5 | H57A—C57—H57C | 109.5 |
H18A—C18—H18C | 109.5 | H57B—C57—H57C | 109.5 |
H18B—C18—H18C | 109.5 | O13—C58—C72 | 106.7 (2) |
C3—C19—H19A | 109.5 | O13—C58—C66 | 111.5 (2) |
C3—C19—H19B | 109.5 | C72—C58—C66 | 113.9 (2) |
H19A—C19—H19B | 109.5 | O13—C58—C47 | 103.06 (19) |
C3—C19—H19C | 109.5 | C72—C58—C47 | 108.4 (2) |
H19A—C19—H19C | 109.5 | C66—C58—C47 | 112.6 (2) |
H19B—C19—H19C | 109.5 | C52—C59—H59A | 109.5 |
C7—C20—H20A | 109.5 | C52—C59—H59B | 109.5 |
C7—C20—H20B | 109.5 | H59A—C59—H59B | 109.5 |
H20A—C20—H20B | 109.5 | C52—C59—H59C | 109.5 |
C7—C20—H20C | 109.5 | H59A—C59—H59C | 109.5 |
H20A—C20—H20C | 109.5 | H59B—C59—H59C | 109.5 |
H20B—C20—H20C | 109.5 | O13—C60—O18 | 106.92 (19) |
C8—C21—H21A | 109.5 | O13—C60—C61 | 108.1 (2) |
C8—C21—H21B | 109.5 | O18—C60—C61 | 110.3 (2) |
H21A—C21—H21B | 109.5 | O13—C60—H60 | 110.5 |
C8—C21—H21C | 109.5 | O18—C60—H60 | 110.5 |
H21A—C21—H21C | 109.5 | C61—C60—H60 | 110.5 |
H21B—C21—H21C | 109.5 | O14—C61—C60 | 107.3 (2) |
O4—C22—C36 | 107.0 (2) | O14—C61—C62 | 111.3 (2) |
O4—C22—C30 | 111.9 (2) | C60—C61—C62 | 109.6 (2) |
C36—C22—C30 | 113.3 (2) | O14—C61—H61 | 109.5 |
O4—C22—C11 | 102.84 (19) | C60—C61—H61 | 109.5 |
C36—C22—C11 | 108.3 (2) | C62—C61—H61 | 109.5 |
C30—C22—C11 | 112.8 (2) | O15—C62—C63 | 111.7 (2) |
C16—C23—H23A | 109.5 | O15—C62—C61 | 110.7 (2) |
C16—C23—H23B | 109.5 | C63—C62—C61 | 110.9 (2) |
H23A—C23—H23B | 109.5 | O15—C62—H62 | 107.8 |
C16—C23—H23C | 109.5 | C63—C62—H62 | 107.8 |
H23A—C23—H23C | 109.5 | C61—C62—H62 | 107.8 |
H23B—C23—H23C | 109.5 | O16—C63—C62 | 112.7 (2) |
O4—C24—O9 | 106.42 (19) | O16—C63—C64 | 108.0 (2) |
O4—C24—C25 | 106.8 (2) | C62—C63—C64 | 109.5 (2) |
O9—C24—C25 | 111.2 (2) | O16—C63—H63 | 108.8 |
O4—C24—H24 | 110.8 | C62—C63—H63 | 108.8 |
O9—C24—H24 | 110.8 | C64—C63—H63 | 108.8 |
C25—C24—H24 | 110.8 | O18—C64—C65 | 105.8 (2) |
O5—C25—C24 | 108.4 (2) | O18—C64—C63 | 109.3 (2) |
O5—C25—C26 | 110.5 (2) | C65—C64—C63 | 113.6 (2) |
C24—C25—C26 | 110.4 (2) | O18—C64—H64 | 109.4 |
O5—C25—H25 | 109.2 | C65—C64—H64 | 109.4 |
C24—C25—H25 | 109.2 | C63—C64—H64 | 109.4 |
C26—C25—H25 | 109.2 | O17—C65—C64 | 112.4 (2) |
O6—C26—C27 | 111.8 (2) | O17—C65—H65A | 109.1 |
O6—C26—C25 | 111.0 (2) | C64—C65—H65A | 109.1 |
C27—C26—C25 | 109.7 (2) | O17—C65—H65B | 109.1 |
O6—C26—H26 | 108.1 | C64—C65—H65B | 109.1 |
C27—C26—H26 | 108.1 | H65A—C65—H65B | 107.9 |
C25—C26—H26 | 108.1 | C67—C66—C58 | 116.3 (2) |
O7—C27—C26 | 111.6 (2) | C67—C66—H66A | 108.2 |
O7—C27—C28 | 108.8 (3) | C58—C66—H66A | 108.2 |
C26—C27—C28 | 109.1 (2) | C67—C66—H66B | 108.2 |
O7—C27—H27 | 109.1 | C58—C66—H66B | 108.2 |
C26—C27—H27 | 109.1 | H66A—C66—H66B | 107.4 |
C28—C27—H27 | 109.1 | C68—C67—C66 | 112.3 (2) |
O9—C28—C29 | 105.7 (2) | C68—C67—H67A | 109.1 |
O9—C28—C27 | 109.3 (2) | C66—C67—H67A | 109.1 |
C29—C28—C27 | 113.5 (3) | C68—C67—H67B | 109.1 |
O9—C28—H28 | 109.4 | C66—C67—H67B | 109.1 |
C29—C28—H28 | 109.4 | H67A—C67—H67B | 107.9 |
C27—C28—H28 | 109.4 | C69—C68—C67 | 127.5 (3) |
O8—C29—C28 | 112.4 (3) | C69—C68—H68 | 116.3 |
O8—C29—H29A | 109.1 | C67—C68—H68 | 116.3 |
C28—C29—H29A | 109.1 | C68—C69—C70 | 125.1 (3) |
O8—C29—H29B | 109.1 | C68—C69—C71 | 121.1 (3) |
C28—C29—H29B | 109.1 | C70—C69—C71 | 113.8 (3) |
H29A—C29—H29B | 107.9 | C69—C70—H70A | 109.5 |
C31—C30—C22 | 116.5 (2) | C69—C70—H70B | 109.5 |
C31—C30—H30A | 108.2 | H70A—C70—H70B | 109.5 |
C22—C30—H30A | 108.2 | C69—C70—H70C | 109.5 |
C31—C30—H30B | 108.2 | H70A—C70—H70C | 109.5 |
C22—C30—H30B | 108.2 | H70B—C70—H70C | 109.5 |
H30A—C30—H30B | 107.3 | C69—C71—H71A | 109.5 |
C32—C31—C30 | 112.2 (2) | C69—C71—H71B | 109.5 |
C32—C31—H31A | 109.2 | H71A—C71—H71B | 109.5 |
C30—C31—H31A | 109.2 | C69—C71—H71C | 109.5 |
C32—C31—H31B | 109.2 | H71A—C71—H71C | 109.5 |
C30—C31—H31B | 109.2 | H71B—C71—H71C | 109.5 |
H31A—C31—H31B | 107.9 | C58—C72—H72A | 109.5 |
C33—C32—C31 | 127.3 (3) | C58—C72—H72B | 109.5 |
C33—C32—H32 | 116.4 | H72A—C72—H72B | 109.5 |
C31—C32—H32 | 116.4 | C58—C72—H72C | 109.5 |
C32—C33—C34 | 125.1 (3) | H72A—C72—H72C | 109.5 |
C32—C33—C35 | 120.9 (3) | H72B—C72—H72C | 109.5 |
C34—C33—C35 | 114.0 (3) | C73—O19—H19O | 109.2 |
C33—C34—H34A | 109.5 | O19—C73—H73A | 109.5 |
C33—C34—H34B | 109.5 | O19—C73—H73B | 109.5 |
H34A—C34—H34B | 109.5 | H73A—C73—H73B | 109.5 |
C33—C34—H34C | 109.5 | O19—C73—H73C | 109.5 |
H34A—C34—H34C | 109.5 | H73A—C73—H73C | 109.5 |
H34B—C34—H34C | 109.5 | H73B—C73—H73C | 109.5 |
C33—C35—H35A | 109.5 | C74—O20—H20O | 109.5 |
C33—C35—H35B | 109.5 | O20—C74—H74A | 109.5 |
H35A—C35—H35B | 109.5 | O20—C74—H74B | 109.5 |
C33—C35—H35C | 109.5 | H74A—C74—H74B | 109.5 |
H35A—C35—H35C | 109.5 | O20—C74—H74C | 109.5 |
H35B—C35—H35C | 109.5 | H74A—C74—H74C | 109.5 |
C22—C36—H36A | 109.5 | H74B—C74—H74C | 109.5 |
C22—C36—H36B | 109.5 | C75—O21—H21O | 109.5 |
H36A—C36—H36B | 109.5 | O21—C75—H75A | 109.5 |
C22—C36—H36C | 109.5 | O21—C75—H75B | 109.5 |
H36A—C36—H36C | 109.5 | H75A—C75—H75B | 109.5 |
H36B—C36—H36C | 109.5 | O21—C75—H75C | 109.5 |
C37—O10—H10 | 109.5 | H75A—C75—H75C | 109.5 |
C38—O11—H11O | 109.5 | H75B—C75—H75C | 109.5 |
C49—O12—H12O | 109.5 | C76—O22—H22O | 109.5 |
C60—O13—C58 | 120.25 (19) | O22—C76—H76A | 109.5 |
C61—O14—H14O | 109.5 | O22—C76—H76B | 109.5 |
C62—O15—H15O | 109.5 | H76A—C76—H76B | 109.5 |
C63—O16—H16O | 109.5 | O22—C76—H76C | 109.5 |
C65—O17—H17O | 109.5 | H76A—C76—H76C | 109.5 |
C60—O18—C64 | 111.86 (19) | H76B—C76—H76C | 109.5 |
O10—C37—C53 | 105.8 (2) | C77A—O23A—H23O | 114.4 |
O10—C37—C38 | 110.6 (2) | C77A—O23A—H23P | 94.5 |
C53—C37—C38 | 110.2 (2) | C77B—O23B—H23O | 94.4 |
O10—C37—H37 | 110.0 | C77B—O23B—H23P | 107.0 |
C53—C37—H37 | 110.0 | O23B—C77B—H77D | 109.5 |
C38—C37—H37 | 110.0 | O23B—C77B—H77E | 109.5 |
O11—C38—C37 | 110.4 (2) | H77D—C77B—H77E | 109.5 |
O11—C38—C39 | 111.1 (2) | O23B—C77B—H77F | 109.5 |
C37—C38—C39 | 113.1 (2) | H77D—C77B—H77F | 109.5 |
O11—C38—H38 | 107.3 | H77E—C77B—H77F | 109.5 |
O1—C1—C2—O2 | 54.5 (3) | O10—C37—C38—O11 | 59.4 (3) |
C17—C1—C2—O2 | 176.3 (2) | C53—C37—C38—O11 | 176.0 (2) |
O1—C1—C2—C3 | 178.8 (2) | O10—C37—C38—C39 | −175.4 (2) |
C17—C1—C2—C3 | −59.3 (3) | C53—C37—C38—C39 | −58.7 (3) |
O2—C2—C3—C19 | −59.9 (3) | O11—C38—C39—C54 | 56.5 (3) |
C1—C2—C3—C19 | 175.1 (2) | C37—C38—C39—C54 | −68.3 (3) |
O2—C2—C3—C18 | 57.2 (3) | O11—C38—C39—C55 | −61.1 (3) |
C1—C2—C3—C18 | −67.8 (3) | C37—C38—C39—C55 | 174.1 (2) |
O2—C2—C3—C4 | −176.1 (2) | O11—C38—C39—C40 | −177.4 (2) |
C1—C2—C3—C4 | 58.8 (3) | C37—C38—C39—C40 | 57.8 (3) |
C19—C3—C4—C5 | 54.8 (3) | C54—C39—C40—C41 | −65.0 (3) |
C2—C3—C4—C5 | 170.1 (2) | C55—C39—C40—C41 | 56.4 (3) |
C18—C3—C4—C5 | −65.5 (3) | C38—C39—C40—C41 | 171.2 (2) |
C19—C3—C4—C16 | −172.7 (2) | C54—C39—C40—C52 | 67.7 (3) |
C2—C3—C4—C16 | −57.4 (3) | C55—C39—C40—C52 | −171.0 (2) |
C18—C3—C4—C16 | 67.0 (3) | C38—C39—C40—C52 | −56.1 (3) |
C16—C4—C5—C6 | 64.7 (3) | C39—C40—C41—C42 | −160.8 (2) |
C3—C4—C5—C6 | −160.1 (2) | C52—C40—C41—C42 | 63.8 (3) |
C4—C5—C6—C7 | −58.4 (3) | C40—C41—C42—C43 | −58.6 (3) |
C5—C6—C7—C20 | −73.2 (3) | C41—C42—C43—C56 | −72.6 (3) |
C5—C6—C7—C15 | 48.7 (3) | C41—C42—C43—C51 | 49.4 (3) |
C5—C6—C7—C8 | 165.6 (2) | C41—C42—C43—C44 | 166.1 (2) |
C20—C7—C8—C9 | −55.0 (3) | C56—C43—C44—C45 | −52.1 (3) |
C6—C7—C8—C9 | 63.6 (3) | C42—C43—C44—C45 | 66.7 (3) |
C15—C7—C8—C9 | −177.3 (2) | C51—C43—C44—C45 | −174.9 (2) |
C20—C7—C8—C21 | −177.1 (2) | C56—C43—C44—C57 | −175.0 (2) |
C6—C7—C8—C21 | −58.5 (3) | C42—C43—C44—C57 | −56.1 (3) |
C15—C7—C8—C21 | 60.6 (3) | C51—C43—C44—C57 | 62.2 (3) |
C20—C7—C8—C12 | 58.7 (3) | C56—C43—C44—C48 | 60.6 (3) |
C6—C7—C8—C12 | 177.4 (2) | C42—C43—C44—C48 | 179.5 (2) |
C15—C7—C8—C12 | −63.5 (3) | C51—C43—C44—C48 | −62.2 (3) |
C21—C8—C9—C10 | −73.7 (3) | C57—C44—C45—C46 | −72.7 (3) |
C12—C8—C9—C10 | 41.4 (3) | C48—C44—C45—C46 | 43.0 (3) |
C7—C8—C9—C10 | 160.5 (2) | C43—C44—C45—C46 | 161.4 (2) |
C8—C9—C10—C11 | −21.6 (3) | C44—C45—C46—C47 | −24.8 (3) |
C9—C10—C11—C22 | −137.2 (2) | C45—C46—C47—C58 | −133.3 (2) |
C9—C10—C11—C12 | −7.1 (3) | C45—C46—C47—C48 | −3.8 (3) |
C22—C11—C12—C13 | −79.1 (3) | C58—C47—C48—C49 | −80.6 (3) |
C10—C11—C12—C13 | 155.8 (2) | C46—C47—C48—C49 | 154.5 (2) |
C22—C11—C12—C8 | 158.1 (2) | C58—C47—C48—C44 | 155.6 (2) |
C10—C11—C12—C8 | 33.0 (2) | C46—C47—C48—C44 | 30.7 (3) |
C9—C8—C12—C13 | −175.6 (2) | C45—C44—C48—C49 | −176.0 (2) |
C21—C8—C12—C13 | −64.3 (3) | C57—C44—C48—C49 | −64.2 (3) |
C7—C8—C12—C13 | 61.1 (3) | C43—C44—C48—C49 | 60.9 (3) |
C9—C8—C12—C11 | −46.6 (2) | C45—C44—C48—C47 | −45.9 (2) |
C21—C8—C12—C11 | 64.8 (2) | C57—C44—C48—C47 | 65.9 (3) |
C7—C8—C12—C11 | −169.8 (2) | C43—C44—C48—C47 | −169.1 (2) |
C11—C12—C13—O3 | 69.8 (3) | C47—C48—C49—O12 | 65.7 (3) |
C8—C12—C13—O3 | −170.8 (2) | C44—C48—C49—O12 | −173.5 (2) |
C11—C12—C13—C14 | −172.6 (2) | C47—C48—C49—C50 | −175.2 (2) |
C8—C12—C13—C14 | −53.2 (3) | C44—C48—C49—C50 | −54.3 (3) |
O3—C13—C14—C15 | 173.8 (2) | O12—C49—C50—C51 | 176.7 (2) |
C12—C13—C14—C15 | 52.0 (3) | C48—C49—C50—C51 | 53.4 (3) |
C13—C14—C15—C7 | −56.0 (3) | C49—C50—C51—C52 | 169.5 (2) |
C13—C14—C15—C16 | 170.1 (2) | C49—C50—C51—C43 | −56.4 (3) |
C20—C7—C15—C14 | −61.7 (3) | C56—C43—C51—C50 | −62.9 (3) |
C6—C7—C15—C14 | 179.8 (2) | C42—C43—C51—C50 | 178.5 (2) |
C8—C7—C15—C14 | 59.7 (3) | C44—C43—C51—C50 | 58.9 (3) |
C20—C7—C15—C16 | 70.4 (3) | C56—C43—C51—C52 | 69.8 (3) |
C6—C7—C15—C16 | −48.1 (3) | C42—C43—C51—C52 | −48.8 (3) |
C8—C7—C15—C16 | −168.1 (2) | C44—C43—C51—C52 | −168.5 (2) |
C5—C4—C16—C23 | 66.6 (3) | C41—C40—C52—C53 | −173.0 (2) |
C3—C4—C16—C23 | −67.6 (3) | C39—C40—C52—C53 | 52.1 (3) |
C5—C4—C16—C17 | −173.5 (2) | C41—C40—C52—C59 | 66.8 (3) |
C3—C4—C16—C17 | 52.3 (3) | C39—C40—C52—C59 | −68.1 (3) |
C5—C4—C16—C15 | −59.3 (3) | C41—C40—C52—C51 | −59.0 (3) |
C3—C4—C16—C15 | 166.5 (2) | C39—C40—C52—C51 | 166.1 (2) |
C14—C15—C16—C23 | 56.4 (3) | C50—C51—C52—C53 | −61.1 (3) |
C7—C15—C16—C23 | −74.0 (3) | C43—C51—C52—C53 | 168.2 (2) |
C14—C15—C16—C17 | −62.6 (3) | C50—C51—C52—C59 | 57.5 (3) |
C7—C15—C16—C17 | 167.1 (2) | C43—C51—C52—C59 | −73.2 (3) |
C14—C15—C16—C4 | −176.9 (2) | C50—C51—C52—C40 | −175.7 (2) |
C7—C15—C16—C4 | 52.7 (3) | C43—C51—C52—C40 | 53.6 (3) |
O1—C1—C17—C16 | 176.5 (2) | O10—C37—C53—C52 | 173.9 (2) |
C2—C1—C17—C16 | 54.1 (3) | C38—C37—C53—C52 | 54.3 (3) |
C23—C16—C17—C1 | 75.2 (3) | C59—C52—C53—C37 | 74.8 (3) |
C4—C16—C17—C1 | −49.0 (3) | C40—C52—C53—C37 | −49.6 (3) |
C15—C16—C17—C1 | −162.4 (2) | C51—C52—C53—C37 | −163.3 (2) |
C24—O4—C22—C36 | 71.5 (3) | C60—O13—C58—C72 | 69.9 (3) |
C24—O4—C22—C30 | −53.2 (3) | C60—O13—C58—C66 | −55.0 (3) |
C24—O4—C22—C11 | −174.5 (2) | C60—O13—C58—C47 | −176.0 (2) |
C12—C11—C22—O4 | 67.0 (3) | C48—C47—C58—O13 | 66.7 (3) |
C10—C11—C22—O4 | −172.0 (2) | C46—C47—C58—O13 | −172.8 (2) |
C12—C11—C22—C36 | 180.0 (2) | C48—C47—C58—C72 | 179.5 (2) |
C10—C11—C22—C36 | −59.0 (3) | C46—C47—C58—C72 | −60.0 (3) |
C12—C11—C22—C30 | −53.8 (3) | C48—C47—C58—C66 | −53.6 (3) |
C10—C11—C22—C30 | 67.2 (3) | C46—C47—C58—C66 | 66.9 (3) |
C22—O4—C24—O9 | 89.1 (3) | C58—O13—C60—O18 | 86.1 (3) |
C22—O4—C24—C25 | −152.1 (2) | C58—O13—C60—C61 | −155.2 (2) |
C28—O9—C24—O4 | 174.0 (2) | C64—O18—C60—O13 | −178.9 (2) |
C28—O9—C24—C25 | 58.1 (3) | C64—O18—C60—C61 | 63.8 (3) |
O4—C24—C25—O5 | 69.5 (3) | O13—C60—C61—O14 | 65.3 (3) |
O9—C24—C25—O5 | −174.8 (2) | O18—C60—C61—O14 | −178.1 (2) |
O4—C24—C25—C26 | −169.3 (2) | O13—C60—C61—C62 | −173.6 (2) |
O9—C24—C25—C26 | −53.6 (3) | O18—C60—C61—C62 | −57.0 (3) |
O5—C25—C26—O6 | −61.8 (3) | O14—C61—C62—O15 | −64.1 (3) |
C24—C25—C26—O6 | 178.3 (2) | C60—C61—C62—O15 | 177.3 (2) |
O5—C25—C26—C27 | 174.1 (2) | O14—C61—C62—C63 | 171.4 (2) |
C24—C25—C26—C27 | 54.2 (3) | C60—C61—C62—C63 | 52.8 (3) |
O6—C26—C27—O7 | 59.4 (3) | O15—C62—C63—O16 | 62.6 (3) |
C25—C26—C27—O7 | −176.9 (2) | C61—C62—C63—O16 | −173.3 (2) |
O6—C26—C27—C28 | 179.6 (2) | O15—C62—C63—C64 | −177.1 (2) |
C25—C26—C27—C28 | −56.8 (3) | C61—C62—C63—C64 | −53.1 (3) |
C24—O9—C28—C29 | 177.0 (2) | C60—O18—C64—C65 | 173.8 (2) |
C24—O9—C28—C27 | −60.5 (3) | C60—O18—C64—C63 | −63.6 (3) |
O7—C27—C28—O9 | −179.3 (2) | O16—C63—C64—O18 | −179.8 (2) |
C26—C27—C28—O9 | 58.8 (3) | C62—C63—C64—O18 | 57.1 (3) |
O7—C27—C28—C29 | −61.6 (3) | O16—C63—C64—C65 | −61.9 (3) |
C26—C27—C28—C29 | 176.5 (3) | C62—C63—C64—C65 | 175.0 (2) |
O9—C28—C29—O8 | 55.6 (3) | O18—C64—C65—O17 | 62.9 (3) |
C27—C28—C29—O8 | −64.2 (4) | C63—C64—C65—O17 | −56.9 (3) |
O4—C22—C30—C31 | 85.1 (3) | O13—C58—C66—C67 | 87.8 (3) |
C36—C22—C30—C31 | −36.0 (3) | C72—C58—C66—C67 | −33.0 (3) |
C11—C22—C30—C31 | −159.5 (2) | C47—C58—C66—C67 | −156.9 (2) |
C22—C30—C31—C32 | 178.1 (3) | C58—C66—C67—C68 | −172.0 (2) |
C30—C31—C32—C33 | −128.7 (3) | C66—C67—C68—C69 | −141.2 (3) |
C31—C32—C33—C34 | 0.1 (5) | C67—C68—C69—C70 | 1.3 (5) |
C31—C32—C33—C35 | 179.7 (3) | C67—C68—C69—C71 | −177.9 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1O···O7i | 0.84 | 1.99 | 2.829 (3) | 174 |
O2—H2O···O1 | 0.84 | 2.70 | 2.843 (3) | 91 |
O3—H3O···O4 | 0.84 | 1.87 | 2.680 (3) | 163 |
O3—H3O···O9 | 0.84 | 2.58 | 3.227 (3) | 135 |
O5—H5O···O23Bii | 0.98 | 1.72 | 2.668 (8) | 161 |
O5—H5O···O23Aii | 0.98 | 1.84 | 2.753 (7) | 154 |
O6—H6O···O21 | 0.84 | 1.96 | 2.756 (4) | 158 |
O7—H7O···O17 | 0.84 | 1.92 | 2.745 (3) | 167 |
O8—H8O···O19 | 0.84 | 1.97 | 2.693 (4) | 143 |
O10—H10···O1ii | 0.84 | 1.98 | 2.737 (3) | 150 |
O11—H11O···O15i | 0.84 | 2.10 | 2.857 (3) | 150 |
O12—H12O···O13 | 0.84 | 1.82 | 2.648 (3) | 167 |
O14—H14O···O5iii | 0.84 | 2.07 | 2.712 (3) | 133 |
O15—H15O···O8 | 0.84 | 2.46 | 2.790 (4) | 104 |
O16—H16O···O10iv | 0.84 | 1.88 | 2.688 (3) | 160 |
O17—H17O···O21 | 0.84 | 1.98 | 2.776 (3) | 157 |
O19—H19O···O3 | 0.84 | 1.91 | 2.676 (4) | 150 |
O20—H20O···O14 | 0.84 | 1.99 | 2.770 (4) | 153 |
O21—H21O···O12 | 0.84 | 1.90 | 2.668 (4) | 150 |
O22—H22O···O16 | 0.84 | 1.99 | 2.762 (3) | 152 |
O23A—H23O···O20 | 0.98 | 1.82 | 2.646 (8) | 140 |
Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) x−1, y, z; (iii) x+1, y, z; (iv) −x, y+1/2, −z+1/2. |
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