Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805015606/ci6578sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805015606/ci6578Isup2.hkl |
CCDC reference: 274367
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.053
- wR factor = 0.117
- Data-to-parameter ratio = 8.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C27A
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.17 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27B PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT412_ALERT_2_C Short Intra XH3 .. XHn H15B .. H20B .. 1.88 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 48.00 A 3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C30 H50 O3
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 25.00 From the CIF: _reflns_number_total 4986 Count of symmetry unique reflns 5003 Completeness (_total/calc) 99.66% 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
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).
C30H50O3 | F(000) = 1016 |
Mr = 458.70 | Dx = 1.103 Mg m−3 |
Monoclinic, P21 | Melting point = 518–520 K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 8.1669 (8) Å | Cell parameters from 14091 reflections |
b = 24.110 (2) Å | θ = 1.5–25.0° |
c = 14.4666 (14) Å | µ = 0.07 mm−1 |
β = 104.057 (2)° | T = 293 K |
V = 2763.2 (4) Å3 | Plate, colourless |
Z = 4 | 0.23 × 0.15 × 0.08 mm |
Siemens SMART CCD area-detector diffractometer | 4986 independent reflections |
Radiation source: fine-focus sealed tube | 3296 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
Detector resolution: 8.33 pixels mm-1 | θmax = 25.0°, θmin = 1.5° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −23→28 |
Tmin = 0.988, Tmax = 0.994 | l = −14→17 |
14091 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)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.117 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0486P)2 + 0.1104P] where P = (Fo2 + 2Fc2)/3 |
4986 reflections | (Δ/σ)max < 0.001 |
596 parameters | Δρmax = 0.16 e Å−3 |
1 restraint | Δρmin = −0.15 e Å−3 |
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 | 0.4019 (5) | 0.49649 (15) | −0.2515 (2) | 0.0736 (11) | |
H1A | 0.4861 | 0.5162 | −0.2429 | 0.110* | |
O2A | 0.4217 (6) | 0.45492 (17) | 0.5085 (3) | 0.1053 (15) | |
O3A | 0.4272 (6) | 0.40694 (19) | 0.6381 (3) | 0.1025 (14) | |
H3A | 0.4460 | 0.4378 | 0.6623 | 0.154* | |
C1A | 0.4333 (5) | 0.4231 (2) | −0.0165 (3) | 0.0514 (13) | |
H1B | 0.4978 | 0.3905 | 0.0097 | 0.062* | |
H1C | 0.4729 | 0.4538 | 0.0263 | 0.062* | |
C2A | 0.4665 (6) | 0.4361 (2) | −0.1140 (3) | 0.0598 (14) | |
H2B | 0.5855 | 0.4441 | −0.1062 | 0.072* | |
H2C | 0.4390 | 0.4038 | −0.1549 | 0.072* | |
C3A | 0.3638 (6) | 0.4847 (2) | −0.1605 (3) | 0.0550 (13) | |
H3B | 0.4002 | 0.5169 | −0.1194 | 0.066* | |
C4A | 0.1742 (6) | 0.47895 (19) | −0.1730 (3) | 0.0474 (12) | |
C5A | 0.1445 (5) | 0.46214 (17) | −0.0730 (3) | 0.0405 (11) | |
H5A | 0.1862 | 0.4941 | −0.0322 | 0.049* | |
C6A | −0.0405 (5) | 0.4583 (2) | −0.0718 (3) | 0.0478 (12) | |
H6A | −0.0883 | 0.4244 | −0.1030 | 0.057* | |
H6B | −0.1016 | 0.4893 | −0.1068 | 0.057* | |
C7A | −0.0605 (6) | 0.45899 (19) | 0.0304 (3) | 0.0463 (11) | |
H7A | −0.0235 | 0.4948 | 0.0584 | 0.056* | |
H7B | −0.1793 | 0.4552 | 0.0289 | 0.056* | |
C8A | 0.0369 (5) | 0.41387 (18) | 0.0942 (3) | 0.0375 (10) | |
C9A | 0.2225 (5) | 0.41276 (18) | 0.0839 (3) | 0.0365 (10) | |
H9A | 0.2696 | 0.4484 | 0.1103 | 0.044* | |
C10A | 0.2469 (5) | 0.41271 (18) | −0.0206 (3) | 0.0373 (10) | |
C11A | 0.3273 (6) | 0.3697 (2) | 0.1496 (3) | 0.0490 (12) | |
H11A | 0.4439 | 0.3730 | 0.1459 | 0.059* | |
H11B | 0.2880 | 0.3331 | 0.1271 | 0.059* | |
C12A | 0.3200 (5) | 0.3752 (2) | 0.2539 (3) | 0.0463 (11) | |
H12A | 0.3776 | 0.3438 | 0.2895 | 0.056* | |
H12B | 0.3794 | 0.4086 | 0.2804 | 0.056* | |
C13A | 0.1401 (5) | 0.37762 (18) | 0.2656 (3) | 0.0396 (10) | |
H13A | 0.0862 | 0.3426 | 0.2406 | 0.048* | |
C14A | 0.0383 (5) | 0.42482 (18) | 0.2026 (3) | 0.0412 (11) | |
C15A | −0.1435 (6) | 0.4277 (2) | 0.2165 (3) | 0.0531 (13) | |
H15A | −0.1959 | 0.4616 | 0.1873 | 0.064* | |
H15B | −0.2074 | 0.3968 | 0.1827 | 0.064* | |
C16A | −0.1581 (6) | 0.4262 (2) | 0.3206 (3) | 0.0601 (14) | |
H16A | −0.1139 | 0.4604 | 0.3521 | 0.072* | |
H16B | −0.2760 | 0.4233 | 0.3218 | 0.072* | |
C17A | −0.0614 (6) | 0.3773 (2) | 0.3745 (3) | 0.0549 (13) | |
C18A | 0.1245 (5) | 0.3822 (2) | 0.3694 (3) | 0.0447 (11) | |
H18A | 0.1615 | 0.4197 | 0.3910 | 0.054* | |
C19A | 0.1199 (6) | 0.48195 (18) | 0.2365 (3) | 0.0499 (12) | |
H19A | 0.1220 | 0.4872 | 0.3026 | 0.075* | |
H19B | 0.0550 | 0.5110 | 0.1995 | 0.075* | |
H19C | 0.2331 | 0.4829 | 0.2285 | 0.075* | |
C20A | −0.0540 (6) | 0.3579 (2) | 0.0622 (3) | 0.0532 (13) | |
H20A | −0.0753 | 0.3546 | −0.0058 | 0.080* | |
H20B | −0.1591 | 0.3569 | 0.0808 | 0.080* | |
H20C | 0.0162 | 0.3278 | 0.0918 | 0.080* | |
C21A | 0.2002 (6) | 0.35597 (19) | −0.0707 (3) | 0.0543 (13) | |
H21A | 0.2604 | 0.3514 | −0.1196 | 0.081* | |
H21B | 0.0810 | 0.3547 | −0.0987 | 0.081* | |
H21C | 0.2304 | 0.3267 | −0.0248 | 0.081* | |
C22A | 0.2223 (6) | 0.3418 (2) | 0.4466 (3) | 0.0542 (13) | |
H22A | 0.2230 | 0.3053 | 0.4169 | 0.065* | |
C23A | 0.1075 (7) | 0.3379 (2) | 0.5189 (3) | 0.0699 (16) | |
H23A | 0.0661 | 0.3003 | 0.5213 | 0.084* | |
H23B | 0.1705 | 0.3484 | 0.5824 | 0.084* | |
C24A | −0.0391 (7) | 0.3779 (3) | 0.4828 (3) | 0.0712 (16) | |
H24A | −0.0117 | 0.4148 | 0.5085 | 0.085* | |
H24B | −0.1406 | 0.3651 | 0.4997 | 0.085* | |
C25A | 0.4062 (6) | 0.35740 (19) | 0.4938 (3) | 0.0550 (13) | |
H25A | 0.4637 | 0.3636 | 0.4426 | 0.066* | |
C26A | 0.4983 (8) | 0.3097 (2) | 0.5556 (4) | 0.092 (2) | |
H26A | 0.6115 | 0.3210 | 0.5856 | 0.138* | |
H26B | 0.5014 | 0.2779 | 0.5162 | 0.138* | |
H26C | 0.4396 | 0.3005 | 0.6035 | 0.138* | |
C27A | 0.4182 (6) | 0.4103 (2) | 0.5498 (3) | 0.0550 (13) | |
C28A | −0.1458 (7) | 0.3220 (2) | 0.3346 (4) | 0.0782 (17) | |
H28A | −0.2565 | 0.3200 | 0.3463 | 0.117* | |
H28B | −0.0787 | 0.2916 | 0.3656 | 0.117* | |
H28C | −0.1547 | 0.3203 | 0.2673 | 0.117* | |
C29A | 0.0973 (6) | 0.4379 (2) | −0.2531 (3) | 0.0623 (15) | |
H29A | 0.1003 | 0.4538 | −0.3135 | 0.093* | |
H29B | −0.0175 | 0.4303 | −0.2520 | 0.093* | |
H29C | 0.1611 | 0.4041 | −0.2439 | 0.093* | |
C30A | 0.0924 (7) | 0.5359 (2) | −0.2004 (3) | 0.0719 (16) | |
H30A | 0.1336 | 0.5513 | −0.2516 | 0.108* | |
H30B | 0.1204 | 0.5602 | −0.1463 | 0.108* | |
H30C | −0.0279 | 0.5317 | −0.2204 | 0.108* | |
O1B | −0.3919 (4) | 0.06052 (18) | −0.5555 (2) | 0.0700 (11) | |
H1D | −0.4123 | 0.0275 | −0.5507 | 0.13 (3)* | |
O2B | 0.3652 (5) | 0.07827 (15) | 0.2089 (2) | 0.0718 (10) | |
O3B | 0.3763 (5) | 0.12571 (16) | 0.3420 (2) | 0.0810 (12) | |
H3C | 0.4566 | 0.1053 | 0.3643 | 0.122* | |
C1B | −0.2454 (5) | 0.1336 (2) | −0.3199 (3) | 0.0446 (12) | |
H1E | −0.2252 | 0.1004 | −0.2810 | 0.054* | |
H1F | −0.3023 | 0.1601 | −0.2880 | 0.054* | |
C2B | −0.3622 (5) | 0.1191 (2) | −0.4166 (3) | 0.0539 (13) | |
H2E | −0.4652 | 0.1024 | −0.4073 | 0.065* | |
H2F | −0.3923 | 0.1526 | −0.4540 | 0.065* | |
C3B | −0.2750 (6) | 0.0791 (2) | −0.4693 (3) | 0.0489 (12) | |
H3D | −0.2443 | 0.0464 | −0.4284 | 0.059* | |
C4B | −0.1127 (6) | 0.1016 (2) | −0.4883 (3) | 0.0490 (12) | |
C5B | 0.0020 (5) | 0.1188 (2) | −0.3901 (3) | 0.0417 (11) | |
H5B | 0.0215 | 0.0840 | −0.3541 | 0.050* | |
C6B | 0.1782 (6) | 0.1380 (2) | −0.3928 (3) | 0.0635 (15) | |
H6C | 0.1739 | 0.1763 | −0.4141 | 0.076* | |
H6D | 0.2204 | 0.1155 | −0.4376 | 0.076* | |
C7B | 0.2961 (5) | 0.1331 (3) | −0.2939 (3) | 0.0643 (16) | |
H7C | 0.4076 | 0.1456 | −0.2968 | 0.077* | |
H7D | 0.3050 | 0.0944 | −0.2755 | 0.077* | |
C8B | 0.2397 (5) | 0.16637 (19) | −0.2169 (3) | 0.0426 (11) | |
C9B | 0.0475 (5) | 0.15561 (17) | −0.2245 (2) | 0.0345 (10) | |
H9B | 0.0428 | 0.1168 | −0.2051 | 0.041* | |
C10B | −0.0743 (5) | 0.15809 (18) | −0.3263 (3) | 0.0376 (10) | |
C11B | −0.0128 (5) | 0.1885 (2) | −0.1481 (3) | 0.0468 (12) | |
H11C | −0.0070 | 0.2279 | −0.1610 | 0.056* | |
H11D | −0.1297 | 0.1793 | −0.1515 | 0.056* | |
C12B | 0.0939 (5) | 0.1762 (2) | −0.0475 (3) | 0.0439 (11) | |
H12C | 0.0583 | 0.2005 | −0.0026 | 0.053* | |
H12D | 0.0735 | 0.1383 | −0.0309 | 0.053* | |
C13B | 0.2814 (5) | 0.18404 (18) | −0.0382 (3) | 0.0355 (10) | |
H13B | 0.2968 | 0.2228 | −0.0545 | 0.043* | |
C14B | 0.3431 (5) | 0.14795 (18) | −0.1129 (3) | 0.0380 (10) | |
C15B | 0.5351 (5) | 0.1556 (2) | −0.1021 (3) | 0.0537 (13) | |
H15C | 0.5736 | 0.1273 | −0.1395 | 0.064* | |
H15D | 0.5535 | 0.1913 | −0.1288 | 0.064* | |
C16B | 0.6443 (5) | 0.1527 (2) | 0.0006 (3) | 0.0547 (13) | |
H16C | 0.6442 | 0.1150 | 0.0242 | 0.066* | |
H16D | 0.7598 | 0.1626 | 0.0013 | 0.066* | |
C17B | 0.5776 (5) | 0.1921 (2) | 0.0662 (3) | 0.0465 (12) | |
C18B | 0.3953 (5) | 0.17462 (18) | 0.0612 (3) | 0.0349 (10) | |
H18B | 0.3973 | 0.1345 | 0.0727 | 0.042* | |
C19B | 0.3177 (5) | 0.08591 (18) | −0.0951 (3) | 0.0481 (12) | |
H19D | 0.3947 | 0.0747 | −0.0368 | 0.072* | |
H19E | 0.3385 | 0.0645 | −0.1470 | 0.072* | |
H19F | 0.2039 | 0.0798 | −0.0903 | 0.072* | |
C20B | 0.2710 (6) | 0.2288 (2) | −0.2339 (3) | 0.0671 (16) | |
H20D | 0.2366 | 0.2368 | −0.3008 | 0.101* | |
H20E | 0.3890 | 0.2370 | −0.2108 | 0.101* | |
H20F | 0.2069 | 0.2512 | −0.2005 | 0.101* | |
C21B | −0.1063 (6) | 0.21777 (19) | −0.3646 (3) | 0.0590 (13) | |
H21D | −0.2039 | 0.2183 | −0.4173 | 0.089* | |
H21E | −0.0099 | 0.2306 | −0.3854 | 0.089* | |
H21F | −0.1249 | 0.2416 | −0.3150 | 0.089* | |
C22B | 0.3501 (5) | 0.20229 (18) | 0.1478 (3) | 0.0390 (10) | |
H22B | 0.2932 | 0.2375 | 0.1270 | 0.047* | |
C23B | 0.5246 (5) | 0.2153 (2) | 0.2166 (3) | 0.0527 (12) | |
H23C | 0.5441 | 0.2550 | 0.2213 | 0.063* | |
H23D | 0.5300 | 0.2007 | 0.2797 | 0.063* | |
C24B | 0.6561 (5) | 0.1867 (2) | 0.1722 (3) | 0.0551 (13) | |
H24C | 0.7643 | 0.2054 | 0.1900 | 0.066* | |
H24D | 0.6709 | 0.1481 | 0.1912 | 0.066* | |
C25B | 0.2342 (5) | 0.16724 (18) | 0.1960 (3) | 0.0411 (11) | |
H25B | 0.1442 | 0.1514 | 0.1454 | 0.049* | |
C26B | 0.1519 (6) | 0.2037 (2) | 0.2579 (3) | 0.0652 (15) | |
H26D | 0.0817 | 0.1813 | 0.2875 | 0.098* | |
H26E | 0.0843 | 0.2316 | 0.2191 | 0.098* | |
H26F | 0.2379 | 0.2212 | 0.3063 | 0.098* | |
C27B | 0.3324 (5) | 0.1198 (2) | 0.2512 (3) | 0.0425 (11) | |
C28B | 0.5975 (6) | 0.2518 (2) | 0.0357 (4) | 0.0666 (15) | |
H28D | 0.7151 | 0.2598 | 0.0428 | 0.100* | |
H28E | 0.5518 | 0.2766 | 0.0749 | 0.100* | |
H28F | 0.5383 | 0.2565 | −0.0297 | 0.100* | |
C29B | −0.1482 (7) | 0.1483 (2) | −0.5636 (3) | 0.0664 (16) | |
H29D | −0.2040 | 0.1331 | −0.6244 | 0.100* | |
H29E | −0.0435 | 0.1650 | −0.5678 | 0.100* | |
H29F | −0.2191 | 0.1759 | −0.5453 | 0.100* | |
C30B | −0.0267 (7) | 0.0540 (2) | −0.5289 (3) | 0.0792 (18) | |
H30D | −0.1064 | 0.0371 | −0.5811 | 0.119* | |
H30E | 0.0133 | 0.0269 | −0.4801 | 0.119* | |
H30F | 0.0667 | 0.0684 | −0.5510 | 0.119* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1A | 0.087 (3) | 0.100 (3) | 0.0429 (19) | −0.026 (2) | 0.0318 (18) | 0.0082 (19) |
O2A | 0.143 (4) | 0.061 (3) | 0.084 (3) | −0.003 (3) | −0.028 (3) | 0.015 (2) |
O3A | 0.154 (4) | 0.099 (3) | 0.064 (3) | −0.021 (3) | 0.044 (3) | −0.025 (2) |
C1A | 0.045 (3) | 0.068 (4) | 0.042 (3) | 0.000 (3) | 0.014 (2) | 0.003 (2) |
C2A | 0.047 (3) | 0.091 (4) | 0.045 (3) | −0.017 (3) | 0.019 (2) | −0.002 (3) |
C3A | 0.064 (3) | 0.068 (4) | 0.035 (3) | −0.026 (3) | 0.017 (2) | −0.003 (2) |
C4A | 0.055 (3) | 0.054 (3) | 0.033 (2) | −0.012 (2) | 0.011 (2) | 0.002 (2) |
C5A | 0.049 (3) | 0.041 (3) | 0.033 (2) | −0.012 (2) | 0.0114 (19) | −0.004 (2) |
C6A | 0.047 (3) | 0.059 (3) | 0.035 (2) | 0.002 (2) | 0.004 (2) | 0.006 (2) |
C7A | 0.040 (3) | 0.058 (3) | 0.040 (2) | 0.006 (2) | 0.008 (2) | 0.001 (2) |
C8A | 0.040 (3) | 0.040 (3) | 0.033 (2) | −0.007 (2) | 0.0095 (18) | −0.006 (2) |
C9A | 0.040 (3) | 0.038 (2) | 0.033 (2) | −0.005 (2) | 0.0097 (18) | −0.001 (2) |
C10A | 0.039 (3) | 0.040 (3) | 0.032 (2) | −0.001 (2) | 0.0080 (18) | −0.001 (2) |
C11A | 0.051 (3) | 0.061 (3) | 0.036 (3) | 0.009 (2) | 0.013 (2) | 0.006 (2) |
C12A | 0.051 (3) | 0.046 (3) | 0.043 (3) | 0.009 (2) | 0.012 (2) | 0.010 (2) |
C13A | 0.043 (3) | 0.037 (3) | 0.040 (2) | −0.005 (2) | 0.014 (2) | 0.000 (2) |
C14A | 0.036 (3) | 0.049 (3) | 0.040 (3) | 0.000 (2) | 0.0133 (19) | −0.001 (2) |
C15A | 0.052 (3) | 0.066 (4) | 0.043 (3) | 0.003 (2) | 0.017 (2) | −0.006 (2) |
C16A | 0.041 (3) | 0.088 (4) | 0.057 (3) | −0.002 (3) | 0.022 (2) | −0.010 (3) |
C17A | 0.059 (3) | 0.070 (4) | 0.040 (3) | −0.011 (3) | 0.019 (2) | −0.006 (3) |
C18A | 0.053 (3) | 0.048 (3) | 0.037 (3) | −0.008 (2) | 0.017 (2) | −0.001 (2) |
C19A | 0.066 (3) | 0.042 (3) | 0.041 (3) | 0.002 (2) | 0.012 (2) | −0.003 (2) |
C20A | 0.054 (3) | 0.065 (3) | 0.044 (3) | −0.017 (2) | 0.018 (2) | −0.011 (2) |
C21A | 0.063 (3) | 0.052 (3) | 0.051 (3) | 0.002 (3) | 0.021 (2) | −0.005 (3) |
C22A | 0.079 (4) | 0.044 (3) | 0.041 (3) | −0.007 (3) | 0.018 (2) | 0.005 (2) |
C23A | 0.093 (4) | 0.079 (4) | 0.045 (3) | −0.018 (4) | 0.030 (3) | 0.006 (3) |
C24A | 0.075 (4) | 0.090 (4) | 0.055 (3) | −0.021 (4) | 0.029 (3) | 0.001 (3) |
C25A | 0.073 (4) | 0.052 (3) | 0.041 (3) | 0.011 (3) | 0.014 (2) | 0.012 (3) |
C26A | 0.118 (5) | 0.078 (4) | 0.074 (4) | 0.039 (4) | 0.011 (4) | 0.020 (3) |
C27A | 0.059 (3) | 0.062 (4) | 0.040 (3) | 0.002 (3) | 0.005 (2) | 0.005 (3) |
C28A | 0.082 (4) | 0.092 (4) | 0.066 (4) | −0.041 (3) | 0.027 (3) | −0.003 (3) |
C29A | 0.070 (4) | 0.083 (4) | 0.031 (3) | −0.020 (3) | 0.007 (2) | −0.004 (3) |
C30A | 0.095 (4) | 0.066 (4) | 0.056 (3) | 0.000 (3) | 0.021 (3) | 0.014 (3) |
O1B | 0.075 (3) | 0.075 (3) | 0.046 (2) | −0.010 (2) | −0.0124 (17) | −0.0130 (18) |
O2B | 0.094 (3) | 0.056 (2) | 0.076 (2) | 0.012 (2) | 0.039 (2) | 0.001 (2) |
O3B | 0.090 (3) | 0.093 (3) | 0.048 (2) | 0.014 (2) | −0.0061 (18) | 0.012 (2) |
C1B | 0.032 (3) | 0.066 (3) | 0.034 (2) | 0.000 (2) | 0.0047 (18) | −0.008 (2) |
C2B | 0.041 (3) | 0.079 (4) | 0.040 (3) | −0.006 (3) | 0.007 (2) | −0.007 (3) |
C3B | 0.052 (3) | 0.058 (3) | 0.028 (2) | −0.002 (2) | −0.007 (2) | −0.003 (2) |
C4B | 0.051 (3) | 0.065 (3) | 0.029 (2) | 0.013 (3) | 0.007 (2) | −0.005 (2) |
C5B | 0.037 (3) | 0.061 (3) | 0.026 (2) | 0.005 (2) | 0.0048 (18) | 0.000 (2) |
C6B | 0.047 (3) | 0.111 (5) | 0.036 (3) | −0.001 (3) | 0.017 (2) | −0.007 (3) |
C7B | 0.034 (3) | 0.122 (5) | 0.040 (3) | −0.002 (3) | 0.014 (2) | −0.013 (3) |
C8B | 0.034 (2) | 0.060 (3) | 0.036 (2) | −0.009 (2) | 0.0115 (19) | 0.000 (2) |
C9B | 0.033 (2) | 0.042 (3) | 0.030 (2) | −0.0025 (19) | 0.0108 (18) | 0.000 (2) |
C10B | 0.031 (2) | 0.050 (3) | 0.031 (2) | 0.000 (2) | 0.0077 (18) | 0.003 (2) |
C11B | 0.035 (3) | 0.068 (3) | 0.037 (2) | 0.003 (2) | 0.0070 (19) | −0.008 (2) |
C12B | 0.034 (3) | 0.062 (3) | 0.037 (2) | −0.001 (2) | 0.0096 (18) | −0.011 (2) |
C13B | 0.031 (2) | 0.039 (3) | 0.035 (2) | −0.003 (2) | 0.0067 (17) | −0.002 (2) |
C14B | 0.030 (2) | 0.048 (3) | 0.035 (2) | −0.004 (2) | 0.0077 (18) | −0.002 (2) |
C15B | 0.033 (3) | 0.082 (4) | 0.048 (3) | −0.001 (2) | 0.012 (2) | −0.001 (3) |
C16B | 0.026 (3) | 0.085 (4) | 0.054 (3) | −0.003 (2) | 0.010 (2) | −0.001 (3) |
C17B | 0.033 (3) | 0.059 (3) | 0.045 (3) | −0.012 (2) | 0.003 (2) | −0.004 (2) |
C18B | 0.030 (2) | 0.039 (3) | 0.034 (2) | −0.003 (2) | 0.0062 (17) | 0.000 (2) |
C19B | 0.048 (3) | 0.054 (3) | 0.040 (3) | 0.007 (2) | 0.004 (2) | −0.010 (2) |
C20B | 0.062 (3) | 0.091 (4) | 0.044 (3) | −0.035 (3) | 0.003 (2) | 0.013 (3) |
C21B | 0.065 (3) | 0.058 (3) | 0.046 (3) | 0.006 (3) | −0.002 (2) | 0.004 (2) |
C22B | 0.040 (3) | 0.039 (3) | 0.034 (2) | −0.004 (2) | 0.0004 (18) | −0.005 (2) |
C23B | 0.047 (3) | 0.060 (3) | 0.046 (3) | −0.011 (2) | 0.002 (2) | −0.013 (2) |
C24B | 0.034 (3) | 0.078 (4) | 0.047 (3) | −0.009 (3) | −0.003 (2) | −0.004 (3) |
C25B | 0.033 (2) | 0.053 (3) | 0.035 (2) | 0.004 (2) | 0.0053 (19) | −0.005 (2) |
C26B | 0.061 (3) | 0.079 (4) | 0.059 (3) | 0.020 (3) | 0.020 (2) | 0.001 (3) |
C27B | 0.038 (3) | 0.053 (3) | 0.035 (3) | −0.004 (2) | 0.005 (2) | −0.001 (2) |
C28B | 0.052 (3) | 0.076 (4) | 0.067 (3) | −0.029 (3) | 0.005 (2) | 0.005 (3) |
C29B | 0.073 (4) | 0.097 (4) | 0.027 (2) | −0.007 (3) | 0.007 (2) | 0.009 (3) |
C30B | 0.081 (4) | 0.103 (5) | 0.045 (3) | 0.026 (4) | −0.001 (3) | −0.026 (3) |
O1A—C3A | 1.452 (5) | O1B—C3B | 1.445 (5) |
O1A—H1A | 0.82 | O1B—H1D | 0.82 |
O2A—C27A | 1.234 (6) | O2B—C27B | 1.236 (5) |
O3A—C27A | 1.264 (5) | O3B—C27B | 1.284 (5) |
O3A—H3A | 0.82 | O3B—H3C | 0.82 |
C1A—C10A | 1.529 (6) | C1B—C2B | 1.530 (5) |
C1A—C2A | 1.532 (6) | C1B—C10B | 1.540 (5) |
C1A—H1B | 0.97 | C1B—H1E | 0.97 |
C1A—H1C | 0.97 | C1B—H1F | 0.97 |
C2A—C3A | 1.501 (7) | C2B—C3B | 1.511 (6) |
C2A—H2B | 0.97 | C2B—H2E | 0.97 |
C2A—H2C | 0.97 | C2B—H2F | 0.97 |
C3A—C4A | 1.521 (6) | C3B—C4B | 1.517 (6) |
C3A—H3B | 0.98 | C3B—H3D | 0.98 |
C4A—C30A | 1.536 (7) | C4B—C30B | 1.534 (6) |
C4A—C29A | 1.537 (6) | C4B—C29B | 1.545 (6) |
C4A—C5A | 1.577 (5) | C4B—C5B | 1.555 (5) |
C5A—C6A | 1.518 (6) | C5B—C6B | 1.522 (6) |
C5A—C10A | 1.545 (6) | C5B—C10B | 1.556 (6) |
C5A—H5A | 0.98 | C5B—H5B | 0.98 |
C6A—C7A | 1.527 (5) | C6B—C7B | 1.524 (6) |
C6A—H6A | 0.97 | C6B—H6C | 0.97 |
C6A—H6B | 0.97 | C6B—H6D | 0.97 |
C7A—C8A | 1.520 (6) | C7B—C8B | 1.531 (6) |
C7A—H7A | 0.97 | C7B—H7C | 0.97 |
C7A—H7B | 0.97 | C7B—H7D | 0.97 |
C8A—C20A | 1.555 (6) | C8B—C20B | 1.557 (6) |
C8A—C9A | 1.559 (5) | C8B—C9B | 1.568 (5) |
C8A—C14A | 1.588 (5) | C8B—C14B | 1.599 (5) |
C9A—C11A | 1.522 (5) | C9B—C11B | 1.535 (5) |
C9A—C10A | 1.572 (5) | C9B—C10B | 1.566 (5) |
C9A—H9A | 0.98 | C9B—H9B | 0.98 |
C10A—C21A | 1.552 (6) | C10B—C21B | 1.541 (6) |
C11A—C12A | 1.529 (5) | C11B—C12B | 1.533 (6) |
C11A—H11A | 0.97 | C11B—H11C | 0.97 |
C11A—H11B | 0.97 | C11B—H11D | 0.97 |
C12A—C13A | 1.521 (6) | C12B—C13B | 1.516 (5) |
C12A—H12A | 0.97 | C12B—H12C | 0.97 |
C12A—H12B | 0.97 | C12B—H12D | 0.97 |
C13A—C18A | 1.541 (5) | C13B—C18B | 1.528 (5) |
C13A—C14A | 1.565 (6) | C13B—C14B | 1.563 (5) |
C13A—H13A | 0.98 | C13B—H13B | 0.98 |
C14A—C15A | 1.548 (6) | C14B—C19B | 1.541 (6) |
C14A—C19A | 1.557 (6) | C14B—C15B | 1.549 (6) |
C15A—C16A | 1.540 (6) | C15B—C16B | 1.538 (5) |
C15A—H15A | 0.97 | C15B—H15C | 0.97 |
C15A—H15B | 0.97 | C15B—H15D | 0.97 |
C16A—C17A | 1.522 (7) | C16B—C17B | 1.533 (6) |
C16A—H16A | 0.97 | C16B—H16C | 0.97 |
C16A—H16B | 0.97 | C16B—H16D | 0.97 |
C17A—C24A | 1.532 (6) | C17B—C24B | 1.518 (6) |
C17A—C18A | 1.542 (6) | C17B—C28B | 1.525 (7) |
C17A—C28A | 1.547 (7) | C17B—C18B | 1.532 (5) |
C18A—C22A | 1.549 (6) | C18B—C22B | 1.541 (5) |
C18A—H18A | 0.98 | C18B—H18B | 0.98 |
C19A—H19A | 0.96 | C19B—H19D | 0.96 |
C19A—H19B | 0.96 | C19B—H19E | 0.96 |
C19A—H19C | 0.96 | C19B—H19F | 0.96 |
C20A—H20A | 0.96 | C20B—H20D | 0.96 |
C20A—H20B | 0.96 | C20B—H20E | 0.96 |
C20A—H20C | 0.96 | C20B—H20F | 0.96 |
C21A—H21A | 0.96 | C21B—H21D | 0.96 |
C21A—H21B | 0.96 | C21B—H21E | 0.96 |
C21A—H21C | 0.96 | C21B—H21F | 0.96 |
C22A—C25A | 1.538 (6) | C22B—C25B | 1.554 (6) |
C22A—C23A | 1.569 (6) | C22B—C23B | 1.559 (6) |
C22A—H22A | 0.98 | C22B—H22B | 0.98 |
C23A—C24A | 1.528 (7) | C23B—C24B | 1.541 (6) |
C23A—H23A | 0.97 | C23B—H23C | 0.97 |
C23A—H23B | 0.97 | C23B—H23D | 0.97 |
C24A—H24A | 0.97 | C24B—H24C | 0.97 |
C24A—H24B | 0.97 | C24B—H24D | 0.97 |
C25A—C27A | 1.502 (7) | C25B—C27B | 1.509 (6) |
C25A—C26A | 1.536 (6) | C25B—C26B | 1.524 (6) |
C25A—H25A | 0.98 | C25B—H25B | 0.98 |
C26A—H26A | 0.96 | C26B—H26D | 0.96 |
C26A—H26B | 0.96 | C26B—H26E | 0.96 |
C26A—H26C | 0.96 | C26B—H26F | 0.96 |
C28A—H28A | 0.96 | C28B—H28D | 0.96 |
C28A—H28B | 0.96 | C28B—H28E | 0.96 |
C28A—H28C | 0.96 | C28B—H28F | 0.96 |
C29A—H29A | 0.96 | C29B—H29D | 0.96 |
C29A—H29B | 0.96 | C29B—H29E | 0.96 |
C29A—H29C | 0.96 | C29B—H29F | 0.96 |
C30A—H30A | 0.96 | C30B—H30D | 0.96 |
C30A—H30B | 0.96 | C30B—H30E | 0.96 |
C30A—H30C | 0.96 | C30B—H30F | 0.96 |
C3A—O1A—H1A | 109.5 | C3B—O1B—H1D | 109.5 |
C27A—O3A—H3A | 109.5 | C27B—O3B—H3C | 109.5 |
C10A—C1A—C2A | 113.2 (3) | C2B—C1B—C10B | 113.9 (3) |
C10A—C1A—H1B | 108.9 | C2B—C1B—H1E | 108.8 |
C2A—C1A—H1B | 108.9 | C10B—C1B—H1E | 108.8 |
C10A—C1A—H1C | 108.9 | C2B—C1B—H1F | 108.8 |
C2A—C1A—H1C | 108.9 | C10B—C1B—H1F | 108.8 |
H1B—C1A—H1C | 107.7 | H1E—C1B—H1F | 107.7 |
C3A—C2A—C1A | 111.6 (4) | C3B—C2B—C1B | 110.0 (4) |
C3A—C2A—H2B | 109.3 | C3B—C2B—H2E | 109.7 |
C1A—C2A—H2B | 109.3 | C1B—C2B—H2E | 109.7 |
C3A—C2A—H2C | 109.3 | C3B—C2B—H2F | 109.7 |
C1A—C2A—H2C | 109.3 | C1B—C2B—H2F | 109.7 |
H2B—C2A—H2C | 108.0 | H2E—C2B—H2F | 108.2 |
O1A—C3A—C2A | 109.9 (4) | O1B—C3B—C2B | 109.8 (4) |
O1A—C3A—C4A | 110.2 (4) | O1B—C3B—C4B | 112.2 (4) |
C2A—C3A—C4A | 115.1 (4) | C2B—C3B—C4B | 113.7 (4) |
O1A—C3A—H3B | 107.1 | O1B—C3B—H3D | 106.9 |
C2A—C3A—H3B | 107.1 | C2B—C3B—H3D | 106.9 |
C4A—C3A—H3B | 107.1 | C4B—C3B—H3D | 106.9 |
C3A—C4A—C30A | 108.4 (4) | C3B—C4B—C30B | 107.7 (4) |
C3A—C4A—C29A | 111.5 (4) | C3B—C4B—C29B | 111.5 (4) |
C30A—C4A—C29A | 107.9 (4) | C30B—C4B—C29B | 107.4 (4) |
C3A—C4A—C5A | 107.1 (3) | C3B—C4B—C5B | 106.8 (3) |
C30A—C4A—C5A | 108.2 (4) | C30B—C4B—C5B | 108.6 (4) |
C29A—C4A—C5A | 113.6 (4) | C29B—C4B—C5B | 114.7 (4) |
C6A—C5A—C10A | 111.7 (3) | C6B—C5B—C4B | 114.9 (3) |
C6A—C5A—C4A | 113.7 (3) | C6B—C5B—C10B | 110.3 (4) |
C10A—C5A—C4A | 117.6 (4) | C4B—C5B—C10B | 117.7 (3) |
C6A—C5A—H5A | 104.0 | C6B—C5B—H5B | 104.0 |
C10A—C5A—H5A | 104.0 | C4B—C5B—H5B | 104.0 |
C4A—C5A—H5A | 104.0 | C10B—C5B—H5B | 104.0 |
C5A—C6A—C7A | 110.6 (3) | C5B—C6B—C7B | 109.7 (4) |
C5A—C6A—H6A | 109.5 | C5B—C6B—H6C | 109.7 |
C7A—C6A—H6A | 109.5 | C7B—C6B—H6C | 109.7 |
C5A—C6A—H6B | 109.5 | C5B—C6B—H6D | 109.7 |
C7A—C6A—H6B | 109.5 | C7B—C6B—H6D | 109.7 |
H6A—C6A—H6B | 108.1 | H6C—C6B—H6D | 108.2 |
C8A—C7A—C6A | 114.7 (4) | C6B—C7B—C8B | 114.2 (4) |
C8A—C7A—H7A | 108.6 | C6B—C7B—H7C | 108.7 |
C6A—C7A—H7A | 108.6 | C8B—C7B—H7C | 108.7 |
C8A—C7A—H7B | 108.6 | C6B—C7B—H7D | 108.7 |
C6A—C7A—H7B | 108.6 | C8B—C7B—H7D | 108.7 |
H7A—C7A—H7B | 107.6 | H7C—C7B—H7D | 107.6 |
C7A—C8A—C20A | 107.4 (3) | C7B—C8B—C20B | 107.5 (4) |
C7A—C8A—C9A | 109.4 (3) | C7B—C8B—C9B | 109.6 (3) |
C20A—C8A—C9A | 111.2 (4) | C20B—C8B—C9B | 110.4 (4) |
C7A—C8A—C14A | 111.0 (3) | C7B—C8B—C14B | 110.8 (4) |
C20A—C8A—C14A | 109.1 (3) | C20B—C8B—C14B | 110.3 (3) |
C9A—C8A—C14A | 108.9 (3) | C9B—C8B—C14B | 108.1 (3) |
C11A—C9A—C8A | 111.3 (3) | C11B—C9B—C10B | 114.6 (3) |
C11A—C9A—C10A | 114.7 (3) | C11B—C9B—C8B | 110.8 (3) |
C8A—C9A—C10A | 116.4 (3) | C10B—C9B—C8B | 117.1 (3) |
C11A—C9A—H9A | 104.2 | C11B—C9B—H9B | 104.2 |
C8A—C9A—H9A | 104.2 | C10B—C9B—H9B | 104.2 |
C10A—C9A—H9A | 104.2 | C8B—C9B—H9B | 104.2 |
C1A—C10A—C5A | 108.0 (3) | C1B—C10B—C21B | 107.6 (3) |
C1A—C10A—C21A | 106.9 (4) | C1B—C10B—C5B | 107.6 (3) |
C5A—C10A—C21A | 114.1 (3) | C21B—C10B—C5B | 114.4 (3) |
C1A—C10A—C9A | 108.6 (3) | C1B—C10B—C9B | 107.9 (3) |
C5A—C10A—C9A | 106.9 (3) | C21B—C10B—C9B | 112.8 (4) |
C21A—C10A—C9A | 112.1 (3) | C5B—C10B—C9B | 106.3 (3) |
C9A—C11A—C12A | 114.0 (4) | C12B—C11B—C9B | 112.1 (3) |
C9A—C11A—H11A | 108.7 | C12B—C11B—H11C | 109.2 |
C12A—C11A—H11A | 108.7 | C9B—C11B—H11C | 109.2 |
C9A—C11A—H11B | 108.7 | C12B—C11B—H11D | 109.2 |
C12A—C11A—H11B | 108.7 | C9B—C11B—H11D | 109.2 |
H11A—C11A—H11B | 107.6 | H11C—C11B—H11D | 107.9 |
C13A—C12A—C11A | 112.5 (3) | C13B—C12B—C11B | 112.9 (3) |
C13A—C12A—H12A | 109.1 | C13B—C12B—H12C | 109.0 |
C11A—C12A—H12A | 109.1 | C11B—C12B—H12C | 109.0 |
C13A—C12A—H12B | 109.1 | C13B—C12B—H12D | 109.0 |
C11A—C12A—H12B | 109.1 | C11B—C12B—H12D | 109.0 |
H12A—C12A—H12B | 107.8 | H12C—C12B—H12D | 107.8 |
C12A—C13A—C18A | 115.0 (3) | C12B—C13B—C18B | 115.8 (3) |
C12A—C13A—C14A | 110.7 (3) | C12B—C13B—C14B | 111.0 (3) |
C18A—C13A—C14A | 111.0 (3) | C18B—C13B—C14B | 110.1 (3) |
C12A—C13A—H13A | 106.6 | C12B—C13B—H13B | 106.5 |
C18A—C13A—H13A | 106.6 | C18B—C13B—H13B | 106.5 |
C14A—C13A—H13A | 106.6 | C14B—C13B—H13B | 106.5 |
C15A—C14A—C19A | 105.7 (4) | C19B—C14B—C15B | 105.9 (4) |
C15A—C14A—C13A | 110.3 (3) | C19B—C14B—C13B | 110.2 (3) |
C19A—C14A—C13A | 109.5 (3) | C15B—C14B—C13B | 110.6 (3) |
C15A—C14A—C8A | 111.0 (3) | C19B—C14B—C8B | 111.4 (3) |
C19A—C14A—C8A | 111.0 (3) | C15B—C14B—C8B | 110.7 (3) |
C13A—C14A—C8A | 109.2 (3) | C13B—C14B—C8B | 108.1 (3) |
C16A—C15A—C14A | 115.5 (4) | C16B—C15B—C14B | 115.3 (4) |
C16A—C15A—H15A | 108.4 | C16B—C15B—H15C | 108.5 |
C14A—C15A—H15A | 108.4 | C14B—C15B—H15C | 108.4 |
C16A—C15A—H15B | 108.4 | C16B—C15B—H15D | 108.4 |
C14A—C15A—H15B | 108.4 | C14B—C15B—H15D | 108.5 |
H15A—C15A—H15B | 107.5 | H15C—C15B—H15D | 107.5 |
C17A—C16A—C15A | 111.4 (4) | C17B—C16B—C15B | 111.1 (4) |
C17A—C16A—H16A | 109.3 | C17B—C16B—H16C | 109.4 |
C15A—C16A—H16A | 109.3 | C15B—C16B—H16C | 109.4 |
C17A—C16A—H16B | 109.3 | C17B—C16B—H16D | 109.4 |
C15A—C16A—H16B | 109.3 | C15B—C16B—H16D | 109.4 |
H16A—C16A—H16B | 108.0 | H16C—C16B—H16D | 108.0 |
C16A—C17A—C24A | 115.8 (4) | C24B—C17B—C28B | 108.9 (4) |
C16A—C17A—C18A | 108.1 (4) | C24B—C17B—C18B | 101.0 (3) |
C24A—C17A—C18A | 100.1 (4) | C28B—C17B—C18B | 114.6 (4) |
C16A—C17A—C28A | 110.3 (4) | C24B—C17B—C16B | 116.4 (4) |
C24A—C17A—C28A | 108.7 (4) | C28B—C17B—C16B | 109.1 (4) |
C18A—C17A—C28A | 113.7 (4) | C18B—C17B—C16B | 106.7 (3) |
C13A—C18A—C17A | 110.9 (3) | C13B—C18B—C17B | 111.4 (3) |
C13A—C18A—C22A | 120.5 (4) | C13B—C18B—C22B | 119.3 (3) |
C17A—C18A—C22A | 105.0 (3) | C17B—C18B—C22B | 105.3 (3) |
C13A—C18A—H18A | 106.5 | C13B—C18B—H18B | 106.7 |
C17A—C18A—H18A | 106.5 | C17B—C18B—H18B | 106.7 |
C22A—C18A—H18A | 106.5 | C22B—C18B—H18B | 106.7 |
C14A—C19A—H19A | 109.5 | C14B—C19B—H19D | 109.5 |
C14A—C19A—H19B | 109.5 | C14B—C19B—H19E | 109.5 |
H19A—C19A—H19B | 109.5 | H19D—C19B—H19E | 109.5 |
C14A—C19A—H19C | 109.5 | C14B—C19B—H19F | 109.5 |
H19A—C19A—H19C | 109.5 | H19D—C19B—H19F | 109.5 |
H19B—C19A—H19C | 109.5 | H19E—C19B—H19F | 109.5 |
C8A—C20A—H20A | 109.5 | C8B—C20B—H20D | 109.5 |
C8A—C20A—H20B | 109.5 | C8B—C20B—H20E | 109.5 |
H20A—C20A—H20B | 109.5 | H20D—C20B—H20E | 109.5 |
C8A—C20A—H20C | 109.5 | C8B—C20B—H20F | 109.5 |
H20A—C20A—H20C | 109.5 | H20D—C20B—H20F | 109.5 |
H20B—C20A—H20C | 109.5 | H20E—C20B—H20F | 109.5 |
C10A—C21A—H21A | 109.5 | C10B—C21B—H21D | 109.5 |
C10A—C21A—H21B | 109.5 | C10B—C21B—H21E | 109.5 |
H21A—C21A—H21B | 109.5 | H21D—C21B—H21E | 109.5 |
C10A—C21A—H21C | 109.5 | C10B—C21B—H21F | 109.5 |
H21A—C21A—H21C | 109.5 | H21D—C21B—H21F | 109.5 |
H21B—C21A—H21C | 109.5 | H21E—C21B—H21F | 109.5 |
C25A—C22A—C18A | 116.3 (4) | C18B—C22B—C25B | 114.9 (3) |
C25A—C22A—C23A | 113.3 (4) | C18B—C22B—C23B | 104.1 (3) |
C18A—C22A—C23A | 103.4 (4) | C25B—C22B—C23B | 112.7 (3) |
C25A—C22A—H22A | 107.8 | C18B—C22B—H22B | 108.3 |
C18A—C22A—H22A | 107.8 | C25B—C22B—H22B | 108.3 |
C23A—C22A—H22A | 107.8 | C23B—C22B—H22B | 108.3 |
C24A—C23A—C22A | 106.2 (4) | C24B—C23B—C22B | 105.4 (3) |
C24A—C23A—H23A | 110.5 | C24B—C23B—H23C | 110.7 |
C22A—C23A—H23A | 110.5 | C22B—C23B—H23C | 110.7 |
C24A—C23A—H23B | 110.5 | C24B—C23B—H23D | 110.7 |
C22A—C23A—H23B | 110.5 | C22B—C23B—H23D | 110.7 |
H23A—C23A—H23B | 108.7 | H23C—C23B—H23D | 108.8 |
C23A—C24A—C17A | 103.5 (4) | C17B—C24B—C23B | 102.5 (4) |
C23A—C24A—H24A | 111.1 | C17B—C24B—H24C | 111.3 |
C17A—C24A—H24A | 111.1 | C23B—C24B—H24C | 111.3 |
C23A—C24A—H24B | 111.1 | C17B—C24B—H24D | 111.3 |
C17A—C24A—H24B | 111.1 | C23B—C24B—H24D | 111.3 |
H24A—C24A—H24B | 109.0 | H24C—C24B—H24D | 109.2 |
C27A—C25A—C26A | 111.3 (4) | C27B—C25B—C26B | 112.3 (4) |
C27A—C25A—C22A | 112.1 (4) | C27B—C25B—C22B | 110.3 (3) |
C26A—C25A—C22A | 111.3 (4) | C26B—C25B—C22B | 110.7 (4) |
C27A—C25A—H25A | 107.3 | C27B—C25B—H25B | 107.8 |
C26A—C25A—H25A | 107.3 | C26B—C25B—H25B | 107.8 |
C22A—C25A—H25A | 107.3 | C22B—C25B—H25B | 107.8 |
C25A—C26A—H26A | 109.5 | C25B—C26B—H26D | 109.5 |
C25A—C26A—H26B | 109.5 | C25B—C26B—H26E | 109.5 |
H26A—C26A—H26B | 109.5 | H26D—C26B—H26E | 109.5 |
C25A—C26A—H26C | 109.5 | C25B—C26B—H26F | 109.5 |
H26A—C26A—H26C | 109.5 | H26D—C26B—H26F | 109.5 |
H26B—C26A—H26C | 109.5 | H26E—C26B—H26F | 109.5 |
O2A—C27A—O3A | 122.9 (5) | O2B—C27B—O3B | 123.8 (5) |
O2A—C27A—C25A | 119.1 (4) | O2B—C27B—C25B | 120.2 (4) |
O3A—C27A—C25A | 118.1 (5) | O3B—C27B—C25B | 116.0 (4) |
C17A—C28A—H28A | 109.5 | C17B—C28B—H28D | 109.5 |
C17A—C28A—H28B | 109.5 | C17B—C28B—H28E | 109.5 |
H28A—C28A—H28B | 109.5 | H28D—C28B—H28E | 109.5 |
C17A—C28A—H28C | 109.5 | C17B—C28B—H28F | 109.5 |
H28A—C28A—H28C | 109.5 | H28D—C28B—H28F | 109.5 |
H28B—C28A—H28C | 109.5 | H28E—C28B—H28F | 109.5 |
C4A—C29A—H29A | 109.5 | C4B—C29B—H29D | 109.5 |
C4A—C29A—H29B | 109.5 | C4B—C29B—H29E | 109.5 |
H29A—C29A—H29B | 109.5 | H29D—C29B—H29E | 109.5 |
C4A—C29A—H29C | 109.5 | C4B—C29B—H29F | 109.5 |
H29A—C29A—H29C | 109.5 | H29D—C29B—H29F | 109.5 |
H29B—C29A—H29C | 109.5 | H29E—C29B—H29F | 109.5 |
C4A—C30A—H30A | 109.5 | C4B—C30B—H30D | 109.5 |
C4A—C30A—H30B | 109.5 | C4B—C30B—H30E | 109.5 |
H30A—C30A—H30B | 109.5 | H30D—C30B—H30E | 109.5 |
C4A—C30A—H30C | 109.5 | C4B—C30B—H30F | 109.5 |
H30A—C30A—H30C | 109.5 | H30D—C30B—H30F | 109.5 |
H30B—C30A—H30C | 109.5 | H30E—C30B—H30F | 109.5 |
C10A—C1A—C2A—C3A | 56.0 (5) | C10B—C1B—C2B—C3B | 56.8 (5) |
C1A—C2A—C3A—O1A | 178.6 (3) | C1B—C2B—C3B—O1B | 173.5 (4) |
C1A—C2A—C3A—C4A | −56.2 (5) | C1B—C2B—C3B—C4B | −59.9 (5) |
O1A—C3A—C4A—C30A | −67.3 (5) | O1B—C3B—C4B—C30B | −62.4 (5) |
C2A—C3A—C4A—C30A | 167.7 (4) | C2B—C3B—C4B—C30B | 172.1 (4) |
O1A—C3A—C4A—C29A | 51.4 (5) | O1B—C3B—C4B—C29B | 55.2 (5) |
C2A—C3A—C4A—C29A | −73.6 (5) | C2B—C3B—C4B—C29B | −70.3 (5) |
O1A—C3A—C4A—C5A | 176.2 (4) | O1B—C3B—C4B—C5B | −178.8 (4) |
C2A—C3A—C4A—C5A | 51.2 (5) | C2B—C3B—C4B—C5B | 55.7 (5) |
C3A—C4A—C5A—C6A | 176.3 (4) | C3B—C4B—C5B—C6B | 175.1 (4) |
C30A—C4A—C5A—C6A | 59.6 (5) | C30B—C4B—C5B—C6B | 59.3 (6) |
C29A—C4A—C5A—C6A | −60.2 (5) | C29B—C4B—C5B—C6B | −60.9 (5) |
C3A—C4A—C5A—C10A | −50.5 (5) | C3B—C4B—C5B—C10B | −52.4 (5) |
C30A—C4A—C5A—C10A | −167.2 (4) | C30B—C4B—C5B—C10B | −168.2 (4) |
C29A—C4A—C5A—C10A | 73.0 (5) | C29B—C4B—C5B—C10B | 71.6 (5) |
C10A—C5A—C6A—C7A | 60.8 (5) | C4B—C5B—C6B—C7B | −159.2 (4) |
C4A—C5A—C6A—C7A | −163.3 (4) | C10B—C5B—C6B—C7B | 64.9 (5) |
C5A—C6A—C7A—C8A | −56.3 (5) | C5B—C6B—C7B—C8B | −58.3 (6) |
C6A—C7A—C8A—C20A | −72.1 (5) | C6B—C7B—C8B—C20B | −72.9 (5) |
C6A—C7A—C8A—C9A | 48.7 (5) | C6B—C7B—C8B—C9B | 47.2 (6) |
C6A—C7A—C8A—C14A | 168.8 (3) | C6B—C7B—C8B—C14B | 166.5 (4) |
C7A—C8A—C9A—C11A | 177.6 (3) | C7B—C8B—C9B—C11B | −179.9 (4) |
C20A—C8A—C9A—C11A | −63.9 (4) | C20B—C8B—C9B—C11B | −61.6 (4) |
C14A—C8A—C9A—C11A | 56.2 (4) | C14B—C8B—C9B—C11B | 59.2 (4) |
C7A—C8A—C9A—C10A | −48.4 (5) | C7B—C8B—C9B—C10B | −46.0 (5) |
C20A—C8A—C9A—C10A | 70.0 (5) | C20B—C8B—C9B—C10B | 72.3 (5) |
C14A—C8A—C9A—C10A | −169.8 (3) | C14B—C8B—C9B—C10B | −166.9 (4) |
C2A—C1A—C10A—C5A | −52.2 (5) | C2B—C1B—C10B—C21B | 73.2 (5) |
C2A—C1A—C10A—C21A | 71.0 (5) | C2B—C1B—C10B—C5B | −50.5 (5) |
C2A—C1A—C10A—C9A | −167.8 (4) | C2B—C1B—C10B—C9B | −164.8 (4) |
C6A—C5A—C10A—C1A | −174.3 (3) | C6B—C5B—C10B—C1B | −175.4 (3) |
C4A—C5A—C10A—C1A | 51.7 (4) | C4B—C5B—C10B—C1B | 50.1 (5) |
C6A—C5A—C10A—C21A | 67.0 (4) | C6B—C5B—C10B—C21B | 65.1 (4) |
C4A—C5A—C10A—C21A | −67.0 (5) | C4B—C5B—C10B—C21B | −69.4 (5) |
C6A—C5A—C10A—C9A | −57.5 (4) | C6B—C5B—C10B—C9B | −60.0 (4) |
C4A—C5A—C10A—C9A | 168.4 (3) | C4B—C5B—C10B—C9B | 165.5 (4) |
C11A—C9A—C10A—C1A | −58.5 (5) | C11B—C9B—C10B—C1B | −60.4 (5) |
C8A—C9A—C10A—C1A | 169.0 (4) | C8B—C9B—C10B—C1B | 167.3 (4) |
C11A—C9A—C10A—C5A | −174.8 (3) | C11B—C9B—C10B—C21B | 58.3 (5) |
C8A—C9A—C10A—C5A | 52.7 (5) | C8B—C9B—C10B—C21B | −74.0 (5) |
C11A—C9A—C10A—C21A | 59.4 (5) | C11B—C9B—C10B—C5B | −175.6 (4) |
C8A—C9A—C10A—C21A | −73.1 (5) | C8B—C9B—C10B—C5B | 52.2 (5) |
C8A—C9A—C11A—C12A | −52.7 (5) | C10B—C9B—C11B—C12B | 169.7 (4) |
C10A—C9A—C11A—C12A | 172.4 (4) | C8B—C9B—C11B—C12B | −55.1 (5) |
C9A—C11A—C12A—C13A | 51.6 (5) | C9B—C11B—C12B—C13B | 53.2 (5) |
C11A—C12A—C13A—C18A | 179.0 (4) | C11B—C12B—C13B—C18B | 177.8 (4) |
C11A—C12A—C13A—C14A | −54.2 (5) | C11B—C12B—C13B—C14B | −55.8 (5) |
C12A—C13A—C14A—C15A | −178.9 (4) | C12B—C13B—C14B—C19B | −62.5 (4) |
C18A—C13A—C14A—C15A | −50.0 (5) | C18B—C13B—C14B—C19B | 67.0 (4) |
C12A—C13A—C14A—C19A | −63.0 (4) | C12B—C13B—C14B—C15B | −179.3 (4) |
C18A—C13A—C14A—C19A | 65.9 (4) | C18B—C13B—C14B—C15B | −49.7 (4) |
C12A—C13A—C14A—C8A | 58.8 (4) | C12B—C13B—C14B—C8B | 59.4 (4) |
C18A—C13A—C14A—C8A | −172.3 (3) | C18B—C13B—C14B—C8B | −171.0 (3) |
C7A—C8A—C14A—C15A | 58.3 (5) | C7B—C8B—C14B—C19B | −59.7 (5) |
C20A—C8A—C14A—C15A | −59.8 (5) | C20B—C8B—C14B—C19B | −178.6 (4) |
C9A—C8A—C14A—C15A | 178.7 (4) | C9B—C8B—C14B—C19B | 60.5 (4) |
C7A—C8A—C14A—C19A | −59.0 (4) | C7B—C8B—C14B—C15B | 57.8 (5) |
C20A—C8A—C14A—C19A | −177.1 (4) | C20B—C8B—C14B—C15B | −61.1 (5) |
C9A—C8A—C14A—C19A | 61.4 (4) | C9B—C8B—C14B—C15B | 178.0 (4) |
C7A—C8A—C14A—C13A | −179.8 (3) | C7B—C8B—C14B—C13B | 179.1 (4) |
C20A—C8A—C14A—C13A | 62.1 (4) | C20B—C8B—C14B—C13B | 60.1 (4) |
C9A—C8A—C14A—C13A | −59.4 (4) | C9B—C8B—C14B—C13B | −60.7 (4) |
C19A—C14A—C15A—C16A | −71.5 (5) | C19B—C14B—C15B—C16B | −73.1 (5) |
C13A—C14A—C15A—C16A | 46.7 (5) | C13B—C14B—C15B—C16B | 46.3 (5) |
C8A—C14A—C15A—C16A | 168.0 (4) | C8B—C14B—C15B—C16B | 166.0 (4) |
C14A—C15A—C16A—C17A | −51.8 (6) | C14B—C15B—C16B—C17B | −51.9 (6) |
C15A—C16A—C17A—C24A | 168.9 (4) | C15B—C16B—C17B—C24B | 170.5 (4) |
C15A—C16A—C17A—C18A | 57.6 (5) | C15B—C16B—C17B—C28B | −65.7 (5) |
C15A—C16A—C17A—C28A | −67.2 (5) | C15B—C16B—C17B—C18B | 58.7 (5) |
C12A—C13A—C18A—C17A | −173.3 (4) | C12B—C13B—C18B—C17B | −171.3 (4) |
C14A—C13A—C18A—C17A | 60.1 (5) | C14B—C13B—C18B—C17B | 61.8 (4) |
C12A—C13A—C18A—C22A | −50.1 (6) | C12B—C13B—C18B—C22B | −48.2 (5) |
C14A—C13A—C18A—C22A | −176.7 (4) | C14B—C13B—C18B—C22B | −175.1 (3) |
C16A—C17A—C18A—C13A | −63.2 (5) | C24B—C17B—C18B—C13B | 172.3 (4) |
C24A—C17A—C18A—C13A | 175.2 (4) | C28B—C17B—C18B—C13B | 55.4 (5) |
C28A—C17A—C18A—C13A | 59.6 (5) | C16B—C17B—C18B—C13B | −65.6 (5) |
C16A—C17A—C18A—C22A | 165.1 (4) | C24B—C17B—C18B—C22B | 41.5 (4) |
C24A—C17A—C18A—C22A | 43.6 (5) | C28B—C17B—C18B—C22B | −75.4 (4) |
C28A—C17A—C18A—C22A | −72.1 (5) | C16B—C17B—C18B—C22B | 163.6 (3) |
C13A—C18A—C22A—C25A | 84.3 (5) | C13B—C18B—C22B—C25B | 89.9 (4) |
C17A—C18A—C22A—C25A | −149.8 (4) | C17B—C18B—C22B—C25B | −144.0 (3) |
C13A—C18A—C22A—C23A | −150.9 (4) | C13B—C18B—C22B—C23B | −146.4 (4) |
C17A—C18A—C22A—C23A | −25.0 (5) | C17B—C18B—C22B—C23B | −20.3 (4) |
C25A—C22A—C23A—C24A | 123.5 (4) | C18B—C22B—C23B—C24B | −8.2 (5) |
C18A—C22A—C23A—C24A | −3.3 (5) | C25B—C22B—C23B—C24B | 116.9 (4) |
C22A—C23A—C24A—C17A | 30.4 (5) | C28B—C17B—C24B—C23B | 75.0 (5) |
C16A—C17A—C24A—C23A | −161.0 (4) | C18B—C17B—C24B—C23B | −46.0 (4) |
C18A—C17A—C24A—C23A | −45.1 (5) | C16B—C17B—C24B—C23B | −161.1 (4) |
C28A—C17A—C24A—C23A | 74.3 (5) | C22B—C23B—C24B—C17B | 33.9 (5) |
C18A—C22A—C25A—C27A | 64.5 (5) | C18B—C22B—C25B—C27B | 73.3 (4) |
C23A—C22A—C25A—C27A | −55.1 (5) | C23B—C22B—C25B—C27B | −45.7 (5) |
C18A—C22A—C25A—C26A | −170.1 (4) | C18B—C22B—C25B—C26B | −161.8 (3) |
C23A—C22A—C25A—C26A | 70.3 (5) | C23B—C22B—C25B—C26B | 79.2 (4) |
C26A—C25A—C27A—O2A | 148.1 (5) | C26B—C25B—C27B—O2B | 159.2 (4) |
C22A—C25A—C27A—O2A | −86.5 (6) | C22B—C25B—C27B—O2B | −76.9 (5) |
C26A—C25A—C27A—O3A | −30.6 (7) | C26B—C25B—C27B—O3B | −20.4 (6) |
C22A—C25A—C27A—O3A | 94.7 (5) | C22B—C25B—C27B—O3B | 103.6 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1A—H1A···O2Bi | 0.82 | 1.91 | 2.705 (6) | 161 |
O1B—H1D···O2Aii | 0.82 | 1.86 | 2.662 (6) | 165 |
O3A—H3A···O1Aiii | 0.82 | 1.98 | 2.724 (6) | 151 |
O3B—H3C···O1Biv | 0.82 | 1.82 | 2.625 (5) | 163 |
C18A—H18A···O2A | 0.98 | 2.52 | 3.262 (6) | 132 |
C18B—H18B···O2B | 0.98 | 2.46 | 3.206 (5) | 133 |
C23A—H23B···O3A | 0.97 | 2.49 | 3.222 (7) | 132 |
C23B—H23D···O3B | 0.97 | 2.49 | 3.237 (6) | 134 |
C30A—H30A···O1A | 0.96 | 2.56 | 2.957 (7) | 105 |
C30B—H30D···O1B | 0.96 | 2.51 | 2.917 (7) | 105 |
Symmetry codes: (i) −x+1, y+1/2, −z; (ii) −x, y−1/2, −z; (iii) x, y, z+1; (iv) x+1, y, z+1. |
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