Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The title compound, C30H50O3, a lupane triterpene, was isolated from the leaves of Ceriops deca­ndra (Griff.) Ding Hou. There are two crystallographically independent mol­ecules in the asymmetric unit. In both mol­ecules, the cyclo­penta­ne ring adopts an envelope conformation. In the crystal structure, mol­ecules are inter­connected into a two-dimensional network by inter­molecular O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805015606/ci6578sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805015606/ci6578Isup2.hkl
Contains datablock I

CCDC reference: 274367

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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

Computing details top

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).

2-(9-hydroxy-3a,5a,5 b,8,8,11a-(hexamethylicosahydro-1H-cyclopenta[a]chrysen- 1-yl)propanoic acid top
Crystal data top
C30H50O3F(000) = 1016
Mr = 458.70Dx = 1.103 Mg m3
Monoclinic, P21Melting point = 518–520 K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 8.1669 (8) ÅCell parameters from 14091 reflections
b = 24.110 (2) Åθ = 1.5–25.0°
c = 14.4666 (14) ŵ = 0.07 mm1
β = 104.057 (2)°T = 293 K
V = 2763.2 (4) Å3Plate, colourless
Z = 40.23 × 0.15 × 0.08 mm
Data collection top
Siemens SMART CCD area-detector
diffractometer
4986 independent reflections
Radiation source: fine-focus sealed tube3296 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
Detector resolution: 8.33 pixels mm-1θmax = 25.0°, θmin = 1.5°
ω scansh = 99
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 2328
Tmin = 0.988, Tmax = 0.994l = 1417
14091 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.117H-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 parametersΔρmax = 0.16 e Å3
1 restraintΔρmin = 0.15 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1A0.4019 (5)0.49649 (15)0.2515 (2)0.0736 (11)
H1A0.48610.51620.24290.110*
O2A0.4217 (6)0.45492 (17)0.5085 (3)0.1053 (15)
O3A0.4272 (6)0.40694 (19)0.6381 (3)0.1025 (14)
H3A0.44600.43780.66230.154*
C1A0.4333 (5)0.4231 (2)0.0165 (3)0.0514 (13)
H1B0.49780.39050.00970.062*
H1C0.47290.45380.02630.062*
C2A0.4665 (6)0.4361 (2)0.1140 (3)0.0598 (14)
H2B0.58550.44410.10620.072*
H2C0.43900.40380.15490.072*
C3A0.3638 (6)0.4847 (2)0.1605 (3)0.0550 (13)
H3B0.40020.51690.11940.066*
C4A0.1742 (6)0.47895 (19)0.1730 (3)0.0474 (12)
C5A0.1445 (5)0.46214 (17)0.0730 (3)0.0405 (11)
H5A0.18620.49410.03220.049*
C6A0.0405 (5)0.4583 (2)0.0718 (3)0.0478 (12)
H6A0.08830.42440.10300.057*
H6B0.10160.48930.10680.057*
C7A0.0605 (6)0.45899 (19)0.0304 (3)0.0463 (11)
H7A0.02350.49480.05840.056*
H7B0.17930.45520.02890.056*
C8A0.0369 (5)0.41387 (18)0.0942 (3)0.0375 (10)
C9A0.2225 (5)0.41276 (18)0.0839 (3)0.0365 (10)
H9A0.26960.44840.11030.044*
C10A0.2469 (5)0.41271 (18)0.0206 (3)0.0373 (10)
C11A0.3273 (6)0.3697 (2)0.1496 (3)0.0490 (12)
H11A0.44390.37300.14590.059*
H11B0.28800.33310.12710.059*
C12A0.3200 (5)0.3752 (2)0.2539 (3)0.0463 (11)
H12A0.37760.34380.28950.056*
H12B0.37940.40860.28040.056*
C13A0.1401 (5)0.37762 (18)0.2656 (3)0.0396 (10)
H13A0.08620.34260.24060.048*
C14A0.0383 (5)0.42482 (18)0.2026 (3)0.0412 (11)
C15A0.1435 (6)0.4277 (2)0.2165 (3)0.0531 (13)
H15A0.19590.46160.18730.064*
H15B0.20740.39680.18270.064*
C16A0.1581 (6)0.4262 (2)0.3206 (3)0.0601 (14)
H16A0.11390.46040.35210.072*
H16B0.27600.42330.32180.072*
C17A0.0614 (6)0.3773 (2)0.3745 (3)0.0549 (13)
C18A0.1245 (5)0.3822 (2)0.3694 (3)0.0447 (11)
H18A0.16150.41970.39100.054*
C19A0.1199 (6)0.48195 (18)0.2365 (3)0.0499 (12)
H19A0.12200.48720.30260.075*
H19B0.05500.51100.19950.075*
H19C0.23310.48290.22850.075*
C20A0.0540 (6)0.3579 (2)0.0622 (3)0.0532 (13)
H20A0.07530.35460.00580.080*
H20B0.15910.35690.08080.080*
H20C0.01620.32780.09180.080*
C21A0.2002 (6)0.35597 (19)0.0707 (3)0.0543 (13)
H21A0.26040.35140.11960.081*
H21B0.08100.35470.09870.081*
H21C0.23040.32670.02480.081*
C22A0.2223 (6)0.3418 (2)0.4466 (3)0.0542 (13)
H22A0.22300.30530.41690.065*
C23A0.1075 (7)0.3379 (2)0.5189 (3)0.0699 (16)
H23A0.06610.30030.52130.084*
H23B0.17050.34840.58240.084*
C24A0.0391 (7)0.3779 (3)0.4828 (3)0.0712 (16)
H24A0.01170.41480.50850.085*
H24B0.14060.36510.49970.085*
C25A0.4062 (6)0.35740 (19)0.4938 (3)0.0550 (13)
H25A0.46370.36360.44260.066*
C26A0.4983 (8)0.3097 (2)0.5556 (4)0.092 (2)
H26A0.61150.32100.58560.138*
H26B0.50140.27790.51620.138*
H26C0.43960.30050.60350.138*
C27A0.4182 (6)0.4103 (2)0.5498 (3)0.0550 (13)
C28A0.1458 (7)0.3220 (2)0.3346 (4)0.0782 (17)
H28A0.25650.32000.34630.117*
H28B0.07870.29160.36560.117*
H28C0.15470.32030.26730.117*
C29A0.0973 (6)0.4379 (2)0.2531 (3)0.0623 (15)
H29A0.10030.45380.31350.093*
H29B0.01750.43030.25200.093*
H29C0.16110.40410.24390.093*
C30A0.0924 (7)0.5359 (2)0.2004 (3)0.0719 (16)
H30A0.13360.55130.25160.108*
H30B0.12040.56020.14630.108*
H30C0.02790.53170.22040.108*
O1B0.3919 (4)0.06052 (18)0.5555 (2)0.0700 (11)
H1D0.41230.02750.55070.13 (3)*
O2B0.3652 (5)0.07827 (15)0.2089 (2)0.0718 (10)
O3B0.3763 (5)0.12571 (16)0.3420 (2)0.0810 (12)
H3C0.45660.10530.36430.122*
C1B0.2454 (5)0.1336 (2)0.3199 (3)0.0446 (12)
H1E0.22520.10040.28100.054*
H1F0.30230.16010.28800.054*
C2B0.3622 (5)0.1191 (2)0.4166 (3)0.0539 (13)
H2E0.46520.10240.40730.065*
H2F0.39230.15260.45400.065*
C3B0.2750 (6)0.0791 (2)0.4693 (3)0.0489 (12)
H3D0.24430.04640.42840.059*
C4B0.1127 (6)0.1016 (2)0.4883 (3)0.0490 (12)
C5B0.0020 (5)0.1188 (2)0.3901 (3)0.0417 (11)
H5B0.02150.08400.35410.050*
C6B0.1782 (6)0.1380 (2)0.3928 (3)0.0635 (15)
H6C0.17390.17630.41410.076*
H6D0.22040.11550.43760.076*
C7B0.2961 (5)0.1331 (3)0.2939 (3)0.0643 (16)
H7C0.40760.14560.29680.077*
H7D0.30500.09440.27550.077*
C8B0.2397 (5)0.16637 (19)0.2169 (3)0.0426 (11)
C9B0.0475 (5)0.15561 (17)0.2245 (2)0.0345 (10)
H9B0.04280.11680.20510.041*
C10B0.0743 (5)0.15809 (18)0.3263 (3)0.0376 (10)
C11B0.0128 (5)0.1885 (2)0.1481 (3)0.0468 (12)
H11C0.00700.22790.16100.056*
H11D0.12970.17930.15150.056*
C12B0.0939 (5)0.1762 (2)0.0475 (3)0.0439 (11)
H12C0.05830.20050.00260.053*
H12D0.07350.13830.03090.053*
C13B0.2814 (5)0.18404 (18)0.0382 (3)0.0355 (10)
H13B0.29680.22280.05450.043*
C14B0.3431 (5)0.14795 (18)0.1129 (3)0.0380 (10)
C15B0.5351 (5)0.1556 (2)0.1021 (3)0.0537 (13)
H15C0.57360.12730.13950.064*
H15D0.55350.19130.12880.064*
C16B0.6443 (5)0.1527 (2)0.0006 (3)0.0547 (13)
H16C0.64420.11500.02420.066*
H16D0.75980.16260.00130.066*
C17B0.5776 (5)0.1921 (2)0.0662 (3)0.0465 (12)
C18B0.3953 (5)0.17462 (18)0.0612 (3)0.0349 (10)
H18B0.39730.13450.07270.042*
C19B0.3177 (5)0.08591 (18)0.0951 (3)0.0481 (12)
H19D0.39470.07470.03680.072*
H19E0.33850.06450.14700.072*
H19F0.20390.07980.09030.072*
C20B0.2710 (6)0.2288 (2)0.2339 (3)0.0671 (16)
H20D0.23660.23680.30080.101*
H20E0.38900.23700.21080.101*
H20F0.20690.25120.20050.101*
C21B0.1063 (6)0.21777 (19)0.3646 (3)0.0590 (13)
H21D0.20390.21830.41730.089*
H21E0.00990.23060.38540.089*
H21F0.12490.24160.31500.089*
C22B0.3501 (5)0.20229 (18)0.1478 (3)0.0390 (10)
H22B0.29320.23750.12700.047*
C23B0.5246 (5)0.2153 (2)0.2166 (3)0.0527 (12)
H23C0.54410.25500.22130.063*
H23D0.53000.20070.27970.063*
C24B0.6561 (5)0.1867 (2)0.1722 (3)0.0551 (13)
H24C0.76430.20540.19000.066*
H24D0.67090.14810.19120.066*
C25B0.2342 (5)0.16724 (18)0.1960 (3)0.0411 (11)
H25B0.14420.15140.14540.049*
C26B0.1519 (6)0.2037 (2)0.2579 (3)0.0652 (15)
H26D0.08170.18130.28750.098*
H26E0.08430.23160.21910.098*
H26F0.23790.22120.30630.098*
C27B0.3324 (5)0.1198 (2)0.2512 (3)0.0425 (11)
C28B0.5975 (6)0.2518 (2)0.0357 (4)0.0666 (15)
H28D0.71510.25980.04280.100*
H28E0.55180.27660.07490.100*
H28F0.53830.25650.02970.100*
C29B0.1482 (7)0.1483 (2)0.5636 (3)0.0664 (16)
H29D0.20400.13310.62440.100*
H29E0.04350.16500.56780.100*
H29F0.21910.17590.54530.100*
C30B0.0267 (7)0.0540 (2)0.5289 (3)0.0792 (18)
H30D0.10640.03710.58110.119*
H30E0.01330.02690.48010.119*
H30F0.06670.06840.55100.119*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.087 (3)0.100 (3)0.0429 (19)0.026 (2)0.0318 (18)0.0082 (19)
O2A0.143 (4)0.061 (3)0.084 (3)0.003 (3)0.028 (3)0.015 (2)
O3A0.154 (4)0.099 (3)0.064 (3)0.021 (3)0.044 (3)0.025 (2)
C1A0.045 (3)0.068 (4)0.042 (3)0.000 (3)0.014 (2)0.003 (2)
C2A0.047 (3)0.091 (4)0.045 (3)0.017 (3)0.019 (2)0.002 (3)
C3A0.064 (3)0.068 (4)0.035 (3)0.026 (3)0.017 (2)0.003 (2)
C4A0.055 (3)0.054 (3)0.033 (2)0.012 (2)0.011 (2)0.002 (2)
C5A0.049 (3)0.041 (3)0.033 (2)0.012 (2)0.0114 (19)0.004 (2)
C6A0.047 (3)0.059 (3)0.035 (2)0.002 (2)0.004 (2)0.006 (2)
C7A0.040 (3)0.058 (3)0.040 (2)0.006 (2)0.008 (2)0.001 (2)
C8A0.040 (3)0.040 (3)0.033 (2)0.007 (2)0.0095 (18)0.006 (2)
C9A0.040 (3)0.038 (2)0.033 (2)0.005 (2)0.0097 (18)0.001 (2)
C10A0.039 (3)0.040 (3)0.032 (2)0.001 (2)0.0080 (18)0.001 (2)
C11A0.051 (3)0.061 (3)0.036 (3)0.009 (2)0.013 (2)0.006 (2)
C12A0.051 (3)0.046 (3)0.043 (3)0.009 (2)0.012 (2)0.010 (2)
C13A0.043 (3)0.037 (3)0.040 (2)0.005 (2)0.014 (2)0.000 (2)
C14A0.036 (3)0.049 (3)0.040 (3)0.000 (2)0.0133 (19)0.001 (2)
C15A0.052 (3)0.066 (4)0.043 (3)0.003 (2)0.017 (2)0.006 (2)
C16A0.041 (3)0.088 (4)0.057 (3)0.002 (3)0.022 (2)0.010 (3)
C17A0.059 (3)0.070 (4)0.040 (3)0.011 (3)0.019 (2)0.006 (3)
C18A0.053 (3)0.048 (3)0.037 (3)0.008 (2)0.017 (2)0.001 (2)
C19A0.066 (3)0.042 (3)0.041 (3)0.002 (2)0.012 (2)0.003 (2)
C20A0.054 (3)0.065 (3)0.044 (3)0.017 (2)0.018 (2)0.011 (2)
C21A0.063 (3)0.052 (3)0.051 (3)0.002 (3)0.021 (2)0.005 (3)
C22A0.079 (4)0.044 (3)0.041 (3)0.007 (3)0.018 (2)0.005 (2)
C23A0.093 (4)0.079 (4)0.045 (3)0.018 (4)0.030 (3)0.006 (3)
C24A0.075 (4)0.090 (4)0.055 (3)0.021 (4)0.029 (3)0.001 (3)
C25A0.073 (4)0.052 (3)0.041 (3)0.011 (3)0.014 (2)0.012 (3)
C26A0.118 (5)0.078 (4)0.074 (4)0.039 (4)0.011 (4)0.020 (3)
C27A0.059 (3)0.062 (4)0.040 (3)0.002 (3)0.005 (2)0.005 (3)
C28A0.082 (4)0.092 (4)0.066 (4)0.041 (3)0.027 (3)0.003 (3)
C29A0.070 (4)0.083 (4)0.031 (3)0.020 (3)0.007 (2)0.004 (3)
C30A0.095 (4)0.066 (4)0.056 (3)0.000 (3)0.021 (3)0.014 (3)
O1B0.075 (3)0.075 (3)0.046 (2)0.010 (2)0.0124 (17)0.0130 (18)
O2B0.094 (3)0.056 (2)0.076 (2)0.012 (2)0.039 (2)0.001 (2)
O3B0.090 (3)0.093 (3)0.048 (2)0.014 (2)0.0061 (18)0.012 (2)
C1B0.032 (3)0.066 (3)0.034 (2)0.000 (2)0.0047 (18)0.008 (2)
C2B0.041 (3)0.079 (4)0.040 (3)0.006 (3)0.007 (2)0.007 (3)
C3B0.052 (3)0.058 (3)0.028 (2)0.002 (2)0.007 (2)0.003 (2)
C4B0.051 (3)0.065 (3)0.029 (2)0.013 (3)0.007 (2)0.005 (2)
C5B0.037 (3)0.061 (3)0.026 (2)0.005 (2)0.0048 (18)0.000 (2)
C6B0.047 (3)0.111 (5)0.036 (3)0.001 (3)0.017 (2)0.007 (3)
C7B0.034 (3)0.122 (5)0.040 (3)0.002 (3)0.014 (2)0.013 (3)
C8B0.034 (2)0.060 (3)0.036 (2)0.009 (2)0.0115 (19)0.000 (2)
C9B0.033 (2)0.042 (3)0.030 (2)0.0025 (19)0.0108 (18)0.000 (2)
C10B0.031 (2)0.050 (3)0.031 (2)0.000 (2)0.0077 (18)0.003 (2)
C11B0.035 (3)0.068 (3)0.037 (2)0.003 (2)0.0070 (19)0.008 (2)
C12B0.034 (3)0.062 (3)0.037 (2)0.001 (2)0.0096 (18)0.011 (2)
C13B0.031 (2)0.039 (3)0.035 (2)0.003 (2)0.0067 (17)0.002 (2)
C14B0.030 (2)0.048 (3)0.035 (2)0.004 (2)0.0077 (18)0.002 (2)
C15B0.033 (3)0.082 (4)0.048 (3)0.001 (2)0.012 (2)0.001 (3)
C16B0.026 (3)0.085 (4)0.054 (3)0.003 (2)0.010 (2)0.001 (3)
C17B0.033 (3)0.059 (3)0.045 (3)0.012 (2)0.003 (2)0.004 (2)
C18B0.030 (2)0.039 (3)0.034 (2)0.003 (2)0.0062 (17)0.000 (2)
C19B0.048 (3)0.054 (3)0.040 (3)0.007 (2)0.004 (2)0.010 (2)
C20B0.062 (3)0.091 (4)0.044 (3)0.035 (3)0.003 (2)0.013 (3)
C21B0.065 (3)0.058 (3)0.046 (3)0.006 (3)0.002 (2)0.004 (2)
C22B0.040 (3)0.039 (3)0.034 (2)0.004 (2)0.0004 (18)0.005 (2)
C23B0.047 (3)0.060 (3)0.046 (3)0.011 (2)0.002 (2)0.013 (2)
C24B0.034 (3)0.078 (4)0.047 (3)0.009 (3)0.003 (2)0.004 (3)
C25B0.033 (2)0.053 (3)0.035 (2)0.004 (2)0.0053 (19)0.005 (2)
C26B0.061 (3)0.079 (4)0.059 (3)0.020 (3)0.020 (2)0.001 (3)
C27B0.038 (3)0.053 (3)0.035 (3)0.004 (2)0.005 (2)0.001 (2)
C28B0.052 (3)0.076 (4)0.067 (3)0.029 (3)0.005 (2)0.005 (3)
C29B0.073 (4)0.097 (4)0.027 (2)0.007 (3)0.007 (2)0.009 (3)
C30B0.081 (4)0.103 (5)0.045 (3)0.026 (4)0.001 (3)0.026 (3)
Geometric parameters (Å, º) top
O1A—C3A1.452 (5)O1B—C3B1.445 (5)
O1A—H1A0.82O1B—H1D0.82
O2A—C27A1.234 (6)O2B—C27B1.236 (5)
O3A—C27A1.264 (5)O3B—C27B1.284 (5)
O3A—H3A0.82O3B—H3C0.82
C1A—C10A1.529 (6)C1B—C2B1.530 (5)
C1A—C2A1.532 (6)C1B—C10B1.540 (5)
C1A—H1B0.97C1B—H1E0.97
C1A—H1C0.97C1B—H1F0.97
C2A—C3A1.501 (7)C2B—C3B1.511 (6)
C2A—H2B0.97C2B—H2E0.97
C2A—H2C0.97C2B—H2F0.97
C3A—C4A1.521 (6)C3B—C4B1.517 (6)
C3A—H3B0.98C3B—H3D0.98
C4A—C30A1.536 (7)C4B—C30B1.534 (6)
C4A—C29A1.537 (6)C4B—C29B1.545 (6)
C4A—C5A1.577 (5)C4B—C5B1.555 (5)
C5A—C6A1.518 (6)C5B—C6B1.522 (6)
C5A—C10A1.545 (6)C5B—C10B1.556 (6)
C5A—H5A0.98C5B—H5B0.98
C6A—C7A1.527 (5)C6B—C7B1.524 (6)
C6A—H6A0.97C6B—H6C0.97
C6A—H6B0.97C6B—H6D0.97
C7A—C8A1.520 (6)C7B—C8B1.531 (6)
C7A—H7A0.97C7B—H7C0.97
C7A—H7B0.97C7B—H7D0.97
C8A—C20A1.555 (6)C8B—C20B1.557 (6)
C8A—C9A1.559 (5)C8B—C9B1.568 (5)
C8A—C14A1.588 (5)C8B—C14B1.599 (5)
C9A—C11A1.522 (5)C9B—C11B1.535 (5)
C9A—C10A1.572 (5)C9B—C10B1.566 (5)
C9A—H9A0.98C9B—H9B0.98
C10A—C21A1.552 (6)C10B—C21B1.541 (6)
C11A—C12A1.529 (5)C11B—C12B1.533 (6)
C11A—H11A0.97C11B—H11C0.97
C11A—H11B0.97C11B—H11D0.97
C12A—C13A1.521 (6)C12B—C13B1.516 (5)
C12A—H12A0.97C12B—H12C0.97
C12A—H12B0.97C12B—H12D0.97
C13A—C18A1.541 (5)C13B—C18B1.528 (5)
C13A—C14A1.565 (6)C13B—C14B1.563 (5)
C13A—H13A0.98C13B—H13B0.98
C14A—C15A1.548 (6)C14B—C19B1.541 (6)
C14A—C19A1.557 (6)C14B—C15B1.549 (6)
C15A—C16A1.540 (6)C15B—C16B1.538 (5)
C15A—H15A0.97C15B—H15C0.97
C15A—H15B0.97C15B—H15D0.97
C16A—C17A1.522 (7)C16B—C17B1.533 (6)
C16A—H16A0.97C16B—H16C0.97
C16A—H16B0.97C16B—H16D0.97
C17A—C24A1.532 (6)C17B—C24B1.518 (6)
C17A—C18A1.542 (6)C17B—C28B1.525 (7)
C17A—C28A1.547 (7)C17B—C18B1.532 (5)
C18A—C22A1.549 (6)C18B—C22B1.541 (5)
C18A—H18A0.98C18B—H18B0.98
C19A—H19A0.96C19B—H19D0.96
C19A—H19B0.96C19B—H19E0.96
C19A—H19C0.96C19B—H19F0.96
C20A—H20A0.96C20B—H20D0.96
C20A—H20B0.96C20B—H20E0.96
C20A—H20C0.96C20B—H20F0.96
C21A—H21A0.96C21B—H21D0.96
C21A—H21B0.96C21B—H21E0.96
C21A—H21C0.96C21B—H21F0.96
C22A—C25A1.538 (6)C22B—C25B1.554 (6)
C22A—C23A1.569 (6)C22B—C23B1.559 (6)
C22A—H22A0.98C22B—H22B0.98
C23A—C24A1.528 (7)C23B—C24B1.541 (6)
C23A—H23A0.97C23B—H23C0.97
C23A—H23B0.97C23B—H23D0.97
C24A—H24A0.97C24B—H24C0.97
C24A—H24B0.97C24B—H24D0.97
C25A—C27A1.502 (7)C25B—C27B1.509 (6)
C25A—C26A1.536 (6)C25B—C26B1.524 (6)
C25A—H25A0.98C25B—H25B0.98
C26A—H26A0.96C26B—H26D0.96
C26A—H26B0.96C26B—H26E0.96
C26A—H26C0.96C26B—H26F0.96
C28A—H28A0.96C28B—H28D0.96
C28A—H28B0.96C28B—H28E0.96
C28A—H28C0.96C28B—H28F0.96
C29A—H29A0.96C29B—H29D0.96
C29A—H29B0.96C29B—H29E0.96
C29A—H29C0.96C29B—H29F0.96
C30A—H30A0.96C30B—H30D0.96
C30A—H30B0.96C30B—H30E0.96
C30A—H30C0.96C30B—H30F0.96
C3A—O1A—H1A109.5C3B—O1B—H1D109.5
C27A—O3A—H3A109.5C27B—O3B—H3C109.5
C10A—C1A—C2A113.2 (3)C2B—C1B—C10B113.9 (3)
C10A—C1A—H1B108.9C2B—C1B—H1E108.8
C2A—C1A—H1B108.9C10B—C1B—H1E108.8
C10A—C1A—H1C108.9C2B—C1B—H1F108.8
C2A—C1A—H1C108.9C10B—C1B—H1F108.8
H1B—C1A—H1C107.7H1E—C1B—H1F107.7
C3A—C2A—C1A111.6 (4)C3B—C2B—C1B110.0 (4)
C3A—C2A—H2B109.3C3B—C2B—H2E109.7
C1A—C2A—H2B109.3C1B—C2B—H2E109.7
C3A—C2A—H2C109.3C3B—C2B—H2F109.7
C1A—C2A—H2C109.3C1B—C2B—H2F109.7
H2B—C2A—H2C108.0H2E—C2B—H2F108.2
O1A—C3A—C2A109.9 (4)O1B—C3B—C2B109.8 (4)
O1A—C3A—C4A110.2 (4)O1B—C3B—C4B112.2 (4)
C2A—C3A—C4A115.1 (4)C2B—C3B—C4B113.7 (4)
O1A—C3A—H3B107.1O1B—C3B—H3D106.9
C2A—C3A—H3B107.1C2B—C3B—H3D106.9
C4A—C3A—H3B107.1C4B—C3B—H3D106.9
C3A—C4A—C30A108.4 (4)C3B—C4B—C30B107.7 (4)
C3A—C4A—C29A111.5 (4)C3B—C4B—C29B111.5 (4)
C30A—C4A—C29A107.9 (4)C30B—C4B—C29B107.4 (4)
C3A—C4A—C5A107.1 (3)C3B—C4B—C5B106.8 (3)
C30A—C4A—C5A108.2 (4)C30B—C4B—C5B108.6 (4)
C29A—C4A—C5A113.6 (4)C29B—C4B—C5B114.7 (4)
C6A—C5A—C10A111.7 (3)C6B—C5B—C4B114.9 (3)
C6A—C5A—C4A113.7 (3)C6B—C5B—C10B110.3 (4)
C10A—C5A—C4A117.6 (4)C4B—C5B—C10B117.7 (3)
C6A—C5A—H5A104.0C6B—C5B—H5B104.0
C10A—C5A—H5A104.0C4B—C5B—H5B104.0
C4A—C5A—H5A104.0C10B—C5B—H5B104.0
C5A—C6A—C7A110.6 (3)C5B—C6B—C7B109.7 (4)
C5A—C6A—H6A109.5C5B—C6B—H6C109.7
C7A—C6A—H6A109.5C7B—C6B—H6C109.7
C5A—C6A—H6B109.5C5B—C6B—H6D109.7
C7A—C6A—H6B109.5C7B—C6B—H6D109.7
H6A—C6A—H6B108.1H6C—C6B—H6D108.2
C8A—C7A—C6A114.7 (4)C6B—C7B—C8B114.2 (4)
C8A—C7A—H7A108.6C6B—C7B—H7C108.7
C6A—C7A—H7A108.6C8B—C7B—H7C108.7
C8A—C7A—H7B108.6C6B—C7B—H7D108.7
C6A—C7A—H7B108.6C8B—C7B—H7D108.7
H7A—C7A—H7B107.6H7C—C7B—H7D107.6
C7A—C8A—C20A107.4 (3)C7B—C8B—C20B107.5 (4)
C7A—C8A—C9A109.4 (3)C7B—C8B—C9B109.6 (3)
C20A—C8A—C9A111.2 (4)C20B—C8B—C9B110.4 (4)
C7A—C8A—C14A111.0 (3)C7B—C8B—C14B110.8 (4)
C20A—C8A—C14A109.1 (3)C20B—C8B—C14B110.3 (3)
C9A—C8A—C14A108.9 (3)C9B—C8B—C14B108.1 (3)
C11A—C9A—C8A111.3 (3)C11B—C9B—C10B114.6 (3)
C11A—C9A—C10A114.7 (3)C11B—C9B—C8B110.8 (3)
C8A—C9A—C10A116.4 (3)C10B—C9B—C8B117.1 (3)
C11A—C9A—H9A104.2C11B—C9B—H9B104.2
C8A—C9A—H9A104.2C10B—C9B—H9B104.2
C10A—C9A—H9A104.2C8B—C9B—H9B104.2
C1A—C10A—C5A108.0 (3)C1B—C10B—C21B107.6 (3)
C1A—C10A—C21A106.9 (4)C1B—C10B—C5B107.6 (3)
C5A—C10A—C21A114.1 (3)C21B—C10B—C5B114.4 (3)
C1A—C10A—C9A108.6 (3)C1B—C10B—C9B107.9 (3)
C5A—C10A—C9A106.9 (3)C21B—C10B—C9B112.8 (4)
C21A—C10A—C9A112.1 (3)C5B—C10B—C9B106.3 (3)
C9A—C11A—C12A114.0 (4)C12B—C11B—C9B112.1 (3)
C9A—C11A—H11A108.7C12B—C11B—H11C109.2
C12A—C11A—H11A108.7C9B—C11B—H11C109.2
C9A—C11A—H11B108.7C12B—C11B—H11D109.2
C12A—C11A—H11B108.7C9B—C11B—H11D109.2
H11A—C11A—H11B107.6H11C—C11B—H11D107.9
C13A—C12A—C11A112.5 (3)C13B—C12B—C11B112.9 (3)
C13A—C12A—H12A109.1C13B—C12B—H12C109.0
C11A—C12A—H12A109.1C11B—C12B—H12C109.0
C13A—C12A—H12B109.1C13B—C12B—H12D109.0
C11A—C12A—H12B109.1C11B—C12B—H12D109.0
H12A—C12A—H12B107.8H12C—C12B—H12D107.8
C12A—C13A—C18A115.0 (3)C12B—C13B—C18B115.8 (3)
C12A—C13A—C14A110.7 (3)C12B—C13B—C14B111.0 (3)
C18A—C13A—C14A111.0 (3)C18B—C13B—C14B110.1 (3)
C12A—C13A—H13A106.6C12B—C13B—H13B106.5
C18A—C13A—H13A106.6C18B—C13B—H13B106.5
C14A—C13A—H13A106.6C14B—C13B—H13B106.5
C15A—C14A—C19A105.7 (4)C19B—C14B—C15B105.9 (4)
C15A—C14A—C13A110.3 (3)C19B—C14B—C13B110.2 (3)
C19A—C14A—C13A109.5 (3)C15B—C14B—C13B110.6 (3)
C15A—C14A—C8A111.0 (3)C19B—C14B—C8B111.4 (3)
C19A—C14A—C8A111.0 (3)C15B—C14B—C8B110.7 (3)
C13A—C14A—C8A109.2 (3)C13B—C14B—C8B108.1 (3)
C16A—C15A—C14A115.5 (4)C16B—C15B—C14B115.3 (4)
C16A—C15A—H15A108.4C16B—C15B—H15C108.5
C14A—C15A—H15A108.4C14B—C15B—H15C108.4
C16A—C15A—H15B108.4C16B—C15B—H15D108.4
C14A—C15A—H15B108.4C14B—C15B—H15D108.5
H15A—C15A—H15B107.5H15C—C15B—H15D107.5
C17A—C16A—C15A111.4 (4)C17B—C16B—C15B111.1 (4)
C17A—C16A—H16A109.3C17B—C16B—H16C109.4
C15A—C16A—H16A109.3C15B—C16B—H16C109.4
C17A—C16A—H16B109.3C17B—C16B—H16D109.4
C15A—C16A—H16B109.3C15B—C16B—H16D109.4
H16A—C16A—H16B108.0H16C—C16B—H16D108.0
C16A—C17A—C24A115.8 (4)C24B—C17B—C28B108.9 (4)
C16A—C17A—C18A108.1 (4)C24B—C17B—C18B101.0 (3)
C24A—C17A—C18A100.1 (4)C28B—C17B—C18B114.6 (4)
C16A—C17A—C28A110.3 (4)C24B—C17B—C16B116.4 (4)
C24A—C17A—C28A108.7 (4)C28B—C17B—C16B109.1 (4)
C18A—C17A—C28A113.7 (4)C18B—C17B—C16B106.7 (3)
C13A—C18A—C17A110.9 (3)C13B—C18B—C17B111.4 (3)
C13A—C18A—C22A120.5 (4)C13B—C18B—C22B119.3 (3)
C17A—C18A—C22A105.0 (3)C17B—C18B—C22B105.3 (3)
C13A—C18A—H18A106.5C13B—C18B—H18B106.7
C17A—C18A—H18A106.5C17B—C18B—H18B106.7
C22A—C18A—H18A106.5C22B—C18B—H18B106.7
C14A—C19A—H19A109.5C14B—C19B—H19D109.5
C14A—C19A—H19B109.5C14B—C19B—H19E109.5
H19A—C19A—H19B109.5H19D—C19B—H19E109.5
C14A—C19A—H19C109.5C14B—C19B—H19F109.5
H19A—C19A—H19C109.5H19D—C19B—H19F109.5
H19B—C19A—H19C109.5H19E—C19B—H19F109.5
C8A—C20A—H20A109.5C8B—C20B—H20D109.5
C8A—C20A—H20B109.5C8B—C20B—H20E109.5
H20A—C20A—H20B109.5H20D—C20B—H20E109.5
C8A—C20A—H20C109.5C8B—C20B—H20F109.5
H20A—C20A—H20C109.5H20D—C20B—H20F109.5
H20B—C20A—H20C109.5H20E—C20B—H20F109.5
C10A—C21A—H21A109.5C10B—C21B—H21D109.5
C10A—C21A—H21B109.5C10B—C21B—H21E109.5
H21A—C21A—H21B109.5H21D—C21B—H21E109.5
C10A—C21A—H21C109.5C10B—C21B—H21F109.5
H21A—C21A—H21C109.5H21D—C21B—H21F109.5
H21B—C21A—H21C109.5H21E—C21B—H21F109.5
C25A—C22A—C18A116.3 (4)C18B—C22B—C25B114.9 (3)
C25A—C22A—C23A113.3 (4)C18B—C22B—C23B104.1 (3)
C18A—C22A—C23A103.4 (4)C25B—C22B—C23B112.7 (3)
C25A—C22A—H22A107.8C18B—C22B—H22B108.3
C18A—C22A—H22A107.8C25B—C22B—H22B108.3
C23A—C22A—H22A107.8C23B—C22B—H22B108.3
C24A—C23A—C22A106.2 (4)C24B—C23B—C22B105.4 (3)
C24A—C23A—H23A110.5C24B—C23B—H23C110.7
C22A—C23A—H23A110.5C22B—C23B—H23C110.7
C24A—C23A—H23B110.5C24B—C23B—H23D110.7
C22A—C23A—H23B110.5C22B—C23B—H23D110.7
H23A—C23A—H23B108.7H23C—C23B—H23D108.8
C23A—C24A—C17A103.5 (4)C17B—C24B—C23B102.5 (4)
C23A—C24A—H24A111.1C17B—C24B—H24C111.3
C17A—C24A—H24A111.1C23B—C24B—H24C111.3
C23A—C24A—H24B111.1C17B—C24B—H24D111.3
C17A—C24A—H24B111.1C23B—C24B—H24D111.3
H24A—C24A—H24B109.0H24C—C24B—H24D109.2
C27A—C25A—C26A111.3 (4)C27B—C25B—C26B112.3 (4)
C27A—C25A—C22A112.1 (4)C27B—C25B—C22B110.3 (3)
C26A—C25A—C22A111.3 (4)C26B—C25B—C22B110.7 (4)
C27A—C25A—H25A107.3C27B—C25B—H25B107.8
C26A—C25A—H25A107.3C26B—C25B—H25B107.8
C22A—C25A—H25A107.3C22B—C25B—H25B107.8
C25A—C26A—H26A109.5C25B—C26B—H26D109.5
C25A—C26A—H26B109.5C25B—C26B—H26E109.5
H26A—C26A—H26B109.5H26D—C26B—H26E109.5
C25A—C26A—H26C109.5C25B—C26B—H26F109.5
H26A—C26A—H26C109.5H26D—C26B—H26F109.5
H26B—C26A—H26C109.5H26E—C26B—H26F109.5
O2A—C27A—O3A122.9 (5)O2B—C27B—O3B123.8 (5)
O2A—C27A—C25A119.1 (4)O2B—C27B—C25B120.2 (4)
O3A—C27A—C25A118.1 (5)O3B—C27B—C25B116.0 (4)
C17A—C28A—H28A109.5C17B—C28B—H28D109.5
C17A—C28A—H28B109.5C17B—C28B—H28E109.5
H28A—C28A—H28B109.5H28D—C28B—H28E109.5
C17A—C28A—H28C109.5C17B—C28B—H28F109.5
H28A—C28A—H28C109.5H28D—C28B—H28F109.5
H28B—C28A—H28C109.5H28E—C28B—H28F109.5
C4A—C29A—H29A109.5C4B—C29B—H29D109.5
C4A—C29A—H29B109.5C4B—C29B—H29E109.5
H29A—C29A—H29B109.5H29D—C29B—H29E109.5
C4A—C29A—H29C109.5C4B—C29B—H29F109.5
H29A—C29A—H29C109.5H29D—C29B—H29F109.5
H29B—C29A—H29C109.5H29E—C29B—H29F109.5
C4A—C30A—H30A109.5C4B—C30B—H30D109.5
C4A—C30A—H30B109.5C4B—C30B—H30E109.5
H30A—C30A—H30B109.5H30D—C30B—H30E109.5
C4A—C30A—H30C109.5C4B—C30B—H30F109.5
H30A—C30A—H30C109.5H30D—C30B—H30F109.5
H30B—C30A—H30C109.5H30E—C30B—H30F109.5
C10A—C1A—C2A—C3A56.0 (5)C10B—C1B—C2B—C3B56.8 (5)
C1A—C2A—C3A—O1A178.6 (3)C1B—C2B—C3B—O1B173.5 (4)
C1A—C2A—C3A—C4A56.2 (5)C1B—C2B—C3B—C4B59.9 (5)
O1A—C3A—C4A—C30A67.3 (5)O1B—C3B—C4B—C30B62.4 (5)
C2A—C3A—C4A—C30A167.7 (4)C2B—C3B—C4B—C30B172.1 (4)
O1A—C3A—C4A—C29A51.4 (5)O1B—C3B—C4B—C29B55.2 (5)
C2A—C3A—C4A—C29A73.6 (5)C2B—C3B—C4B—C29B70.3 (5)
O1A—C3A—C4A—C5A176.2 (4)O1B—C3B—C4B—C5B178.8 (4)
C2A—C3A—C4A—C5A51.2 (5)C2B—C3B—C4B—C5B55.7 (5)
C3A—C4A—C5A—C6A176.3 (4)C3B—C4B—C5B—C6B175.1 (4)
C30A—C4A—C5A—C6A59.6 (5)C30B—C4B—C5B—C6B59.3 (6)
C29A—C4A—C5A—C6A60.2 (5)C29B—C4B—C5B—C6B60.9 (5)
C3A—C4A—C5A—C10A50.5 (5)C3B—C4B—C5B—C10B52.4 (5)
C30A—C4A—C5A—C10A167.2 (4)C30B—C4B—C5B—C10B168.2 (4)
C29A—C4A—C5A—C10A73.0 (5)C29B—C4B—C5B—C10B71.6 (5)
C10A—C5A—C6A—C7A60.8 (5)C4B—C5B—C6B—C7B159.2 (4)
C4A—C5A—C6A—C7A163.3 (4)C10B—C5B—C6B—C7B64.9 (5)
C5A—C6A—C7A—C8A56.3 (5)C5B—C6B—C7B—C8B58.3 (6)
C6A—C7A—C8A—C20A72.1 (5)C6B—C7B—C8B—C20B72.9 (5)
C6A—C7A—C8A—C9A48.7 (5)C6B—C7B—C8B—C9B47.2 (6)
C6A—C7A—C8A—C14A168.8 (3)C6B—C7B—C8B—C14B166.5 (4)
C7A—C8A—C9A—C11A177.6 (3)C7B—C8B—C9B—C11B179.9 (4)
C20A—C8A—C9A—C11A63.9 (4)C20B—C8B—C9B—C11B61.6 (4)
C14A—C8A—C9A—C11A56.2 (4)C14B—C8B—C9B—C11B59.2 (4)
C7A—C8A—C9A—C10A48.4 (5)C7B—C8B—C9B—C10B46.0 (5)
C20A—C8A—C9A—C10A70.0 (5)C20B—C8B—C9B—C10B72.3 (5)
C14A—C8A—C9A—C10A169.8 (3)C14B—C8B—C9B—C10B166.9 (4)
C2A—C1A—C10A—C5A52.2 (5)C2B—C1B—C10B—C21B73.2 (5)
C2A—C1A—C10A—C21A71.0 (5)C2B—C1B—C10B—C5B50.5 (5)
C2A—C1A—C10A—C9A167.8 (4)C2B—C1B—C10B—C9B164.8 (4)
C6A—C5A—C10A—C1A174.3 (3)C6B—C5B—C10B—C1B175.4 (3)
C4A—C5A—C10A—C1A51.7 (4)C4B—C5B—C10B—C1B50.1 (5)
C6A—C5A—C10A—C21A67.0 (4)C6B—C5B—C10B—C21B65.1 (4)
C4A—C5A—C10A—C21A67.0 (5)C4B—C5B—C10B—C21B69.4 (5)
C6A—C5A—C10A—C9A57.5 (4)C6B—C5B—C10B—C9B60.0 (4)
C4A—C5A—C10A—C9A168.4 (3)C4B—C5B—C10B—C9B165.5 (4)
C11A—C9A—C10A—C1A58.5 (5)C11B—C9B—C10B—C1B60.4 (5)
C8A—C9A—C10A—C1A169.0 (4)C8B—C9B—C10B—C1B167.3 (4)
C11A—C9A—C10A—C5A174.8 (3)C11B—C9B—C10B—C21B58.3 (5)
C8A—C9A—C10A—C5A52.7 (5)C8B—C9B—C10B—C21B74.0 (5)
C11A—C9A—C10A—C21A59.4 (5)C11B—C9B—C10B—C5B175.6 (4)
C8A—C9A—C10A—C21A73.1 (5)C8B—C9B—C10B—C5B52.2 (5)
C8A—C9A—C11A—C12A52.7 (5)C10B—C9B—C11B—C12B169.7 (4)
C10A—C9A—C11A—C12A172.4 (4)C8B—C9B—C11B—C12B55.1 (5)
C9A—C11A—C12A—C13A51.6 (5)C9B—C11B—C12B—C13B53.2 (5)
C11A—C12A—C13A—C18A179.0 (4)C11B—C12B—C13B—C18B177.8 (4)
C11A—C12A—C13A—C14A54.2 (5)C11B—C12B—C13B—C14B55.8 (5)
C12A—C13A—C14A—C15A178.9 (4)C12B—C13B—C14B—C19B62.5 (4)
C18A—C13A—C14A—C15A50.0 (5)C18B—C13B—C14B—C19B67.0 (4)
C12A—C13A—C14A—C19A63.0 (4)C12B—C13B—C14B—C15B179.3 (4)
C18A—C13A—C14A—C19A65.9 (4)C18B—C13B—C14B—C15B49.7 (4)
C12A—C13A—C14A—C8A58.8 (4)C12B—C13B—C14B—C8B59.4 (4)
C18A—C13A—C14A—C8A172.3 (3)C18B—C13B—C14B—C8B171.0 (3)
C7A—C8A—C14A—C15A58.3 (5)C7B—C8B—C14B—C19B59.7 (5)
C20A—C8A—C14A—C15A59.8 (5)C20B—C8B—C14B—C19B178.6 (4)
C9A—C8A—C14A—C15A178.7 (4)C9B—C8B—C14B—C19B60.5 (4)
C7A—C8A—C14A—C19A59.0 (4)C7B—C8B—C14B—C15B57.8 (5)
C20A—C8A—C14A—C19A177.1 (4)C20B—C8B—C14B—C15B61.1 (5)
C9A—C8A—C14A—C19A61.4 (4)C9B—C8B—C14B—C15B178.0 (4)
C7A—C8A—C14A—C13A179.8 (3)C7B—C8B—C14B—C13B179.1 (4)
C20A—C8A—C14A—C13A62.1 (4)C20B—C8B—C14B—C13B60.1 (4)
C9A—C8A—C14A—C13A59.4 (4)C9B—C8B—C14B—C13B60.7 (4)
C19A—C14A—C15A—C16A71.5 (5)C19B—C14B—C15B—C16B73.1 (5)
C13A—C14A—C15A—C16A46.7 (5)C13B—C14B—C15B—C16B46.3 (5)
C8A—C14A—C15A—C16A168.0 (4)C8B—C14B—C15B—C16B166.0 (4)
C14A—C15A—C16A—C17A51.8 (6)C14B—C15B—C16B—C17B51.9 (6)
C15A—C16A—C17A—C24A168.9 (4)C15B—C16B—C17B—C24B170.5 (4)
C15A—C16A—C17A—C18A57.6 (5)C15B—C16B—C17B—C28B65.7 (5)
C15A—C16A—C17A—C28A67.2 (5)C15B—C16B—C17B—C18B58.7 (5)
C12A—C13A—C18A—C17A173.3 (4)C12B—C13B—C18B—C17B171.3 (4)
C14A—C13A—C18A—C17A60.1 (5)C14B—C13B—C18B—C17B61.8 (4)
C12A—C13A—C18A—C22A50.1 (6)C12B—C13B—C18B—C22B48.2 (5)
C14A—C13A—C18A—C22A176.7 (4)C14B—C13B—C18B—C22B175.1 (3)
C16A—C17A—C18A—C13A63.2 (5)C24B—C17B—C18B—C13B172.3 (4)
C24A—C17A—C18A—C13A175.2 (4)C28B—C17B—C18B—C13B55.4 (5)
C28A—C17A—C18A—C13A59.6 (5)C16B—C17B—C18B—C13B65.6 (5)
C16A—C17A—C18A—C22A165.1 (4)C24B—C17B—C18B—C22B41.5 (4)
C24A—C17A—C18A—C22A43.6 (5)C28B—C17B—C18B—C22B75.4 (4)
C28A—C17A—C18A—C22A72.1 (5)C16B—C17B—C18B—C22B163.6 (3)
C13A—C18A—C22A—C25A84.3 (5)C13B—C18B—C22B—C25B89.9 (4)
C17A—C18A—C22A—C25A149.8 (4)C17B—C18B—C22B—C25B144.0 (3)
C13A—C18A—C22A—C23A150.9 (4)C13B—C18B—C22B—C23B146.4 (4)
C17A—C18A—C22A—C23A25.0 (5)C17B—C18B—C22B—C23B20.3 (4)
C25A—C22A—C23A—C24A123.5 (4)C18B—C22B—C23B—C24B8.2 (5)
C18A—C22A—C23A—C24A3.3 (5)C25B—C22B—C23B—C24B116.9 (4)
C22A—C23A—C24A—C17A30.4 (5)C28B—C17B—C24B—C23B75.0 (5)
C16A—C17A—C24A—C23A161.0 (4)C18B—C17B—C24B—C23B46.0 (4)
C18A—C17A—C24A—C23A45.1 (5)C16B—C17B—C24B—C23B161.1 (4)
C28A—C17A—C24A—C23A74.3 (5)C22B—C23B—C24B—C17B33.9 (5)
C18A—C22A—C25A—C27A64.5 (5)C18B—C22B—C25B—C27B73.3 (4)
C23A—C22A—C25A—C27A55.1 (5)C23B—C22B—C25B—C27B45.7 (5)
C18A—C22A—C25A—C26A170.1 (4)C18B—C22B—C25B—C26B161.8 (3)
C23A—C22A—C25A—C26A70.3 (5)C23B—C22B—C25B—C26B79.2 (4)
C26A—C25A—C27A—O2A148.1 (5)C26B—C25B—C27B—O2B159.2 (4)
C22A—C25A—C27A—O2A86.5 (6)C22B—C25B—C27B—O2B76.9 (5)
C26A—C25A—C27A—O3A30.6 (7)C26B—C25B—C27B—O3B20.4 (6)
C22A—C25A—C27A—O3A94.7 (5)C22B—C25B—C27B—O3B103.6 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1A—H1A···O2Bi0.821.912.705 (6)161
O1B—H1D···O2Aii0.821.862.662 (6)165
O3A—H3A···O1Aiii0.821.982.724 (6)151
O3B—H3C···O1Biv0.821.822.625 (5)163
C18A—H18A···O2A0.982.523.262 (6)132
C18B—H18B···O2B0.982.463.206 (5)133
C23A—H23B···O3A0.972.493.222 (7)132
C23B—H23D···O3B0.972.493.237 (6)134
C30A—H30A···O1A0.962.562.957 (7)105
C30B—H30D···O1B0.962.512.917 (7)105
Symmetry codes: (i) x+1, y+1/2, z; (ii) x, y1/2, z; (iii) x, y, z+1; (iv) x+1, y, z+1.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds