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The title compound, C26H30O7, crystallizes with three independent mol­ecules in the asymmetric unit. The crystal structure is stabilized by intra- and inter­molecular C—H...O hydrogen-bonding inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806046885/rz2087sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806046885/rz2087Isup2.hkl
Contains datablock I

CCDC reference: 630222

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.045
  • wR factor = 0.112
  • Data-to-parameter ratio = 7.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O7 - C26 .. 11.78 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O7
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.29 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.89 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.79 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.52 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O7 - C23 .. 5.67 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C62 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
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 25.01 From the CIF: _reflns_number_total 6625 Count of symmetry unique reflns 6628 Completeness (_total/calc) 99.95% 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 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C15 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C30 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C31 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C32 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C35 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C39 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C40 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C41 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C43 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C56 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C57 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C58 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C61 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C65 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C66 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C67 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C69 = . S
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 27 ALERT level G = General alerts; check 27 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 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.

Obacunone top
Crystal data top
C26H30O7F(000) = 2904
Mr = 454.50Dx = 1.326 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 2806 reflections
a = 12.531 (2) Åθ = 2.1–26.1°
b = 23.041 (5) ŵ = 0.10 mm1
c = 23.649 (5) ÅT = 293 K
V = 6828 (2) Å3Block, colourless
Z = 120.30 × 0.25 × 0.20 mm
Data collection top
Bruker SMART APEX area-detector
diffractometer
6625 independent reflections
Radiation source: fine-focus sealed tube3328 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.098
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1413
Tmin = 0.972, Tmax = 0.981k = 2726
34845 measured reflectionsl = 2823
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.045H-atom parameters constrained
wR(F2) = 0.113 w = 1/[σ2(Fo2) + (0.0501P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.84(Δ/σ)max < 0.001
6625 reflectionsΔρmax = 0.20 e Å3
909 parametersΔρmin = 0.21 e Å3
3402 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00153 (17)
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
O10.0005 (3)0.19056 (16)0.96013 (14)0.0771 (10)
O20.0878 (3)0.2288 (2)0.88883 (17)0.1064 (14)
O30.3613 (3)0.01825 (17)0.98026 (17)0.0873 (12)
O40.6046 (3)0.12341 (17)0.99122 (15)0.0886 (11)
O50.7003 (3)0.05236 (19)0.90189 (19)0.0978 (12)
O60.6939 (4)0.0168 (2)0.9663 (3)0.160 (2)
O70.7697 (4)0.1650 (3)0.7502 (3)0.159 (2)
O80.4192 (3)0.31591 (15)0.44019 (13)0.0654 (9)
O90.2742 (4)0.3495 (3)0.40004 (19)0.176 (3)
O100.6543 (2)0.39193 (15)0.65123 (13)0.0671 (9)
O110.5451 (2)0.26971 (14)0.75424 (12)0.0608 (8)
O120.5205 (2)0.36795 (15)0.83072 (12)0.0672 (9)
O130.6954 (3)0.36627 (16)0.83349 (14)0.0752 (10)
O140.1894 (3)0.4059 (2)0.88228 (17)0.1028 (14)
O151.0580 (2)0.32458 (13)0.67204 (13)0.0571 (8)
O161.0940 (3)0.24572 (15)0.72103 (16)0.0814 (11)
O170.7828 (3)0.54047 (14)0.65897 (13)0.0632 (9)
O180.8853 (2)0.61457 (13)0.79796 (12)0.0565 (8)
O190.6579 (3)0.63751 (13)0.81367 (14)0.0621 (9)
O200.6659 (3)0.68626 (14)0.73355 (14)0.0714 (10)
O210.5427 (4)0.55180 (18)0.97283 (18)0.0990 (13)
C10.0031 (5)0.2098 (2)0.9062 (2)0.0729 (15)
C20.0935 (5)0.2128 (2)0.8730 (2)0.0715 (14)
H20.08530.22200.83500.086*
C30.1915 (4)0.2039 (2)0.8905 (2)0.0657 (14)
H30.24450.21360.86470.079*
C40.2311 (4)0.1804 (2)0.94636 (19)0.0619 (12)
C50.3469 (4)0.1600 (2)0.93362 (19)0.0596 (12)
H50.33980.13570.89980.072*
C60.4041 (4)0.1199 (2)0.9777 (2)0.0630 (13)
C70.3316 (5)0.0675 (3)0.9849 (2)0.0748 (15)
C80.2168 (4)0.0818 (2)0.9994 (2)0.0784 (15)
H8A0.21420.09771.03730.094*
H8B0.17540.04630.99920.094*
C90.1645 (4)0.1257 (2)0.9582 (2)0.0617 (13)
H90.16120.10530.92190.074*
C100.0456 (4)0.1339 (3)0.9760 (2)0.0720 (15)
C110.4277 (4)0.2064 (2)0.9166 (2)0.0692 (14)
H11A0.39140.23740.89660.083*
H11B0.45990.22280.95030.083*
C120.5144 (4)0.1809 (2)0.8790 (2)0.0712 (14)
H12A0.57860.20410.88290.085*
H12B0.49150.18320.83990.085*
C130.5414 (4)0.1168 (2)0.8932 (2)0.0656 (13)
C140.5159 (4)0.1055 (2)0.9547 (2)0.0655 (13)
C150.5847 (5)0.0633 (3)0.9837 (3)0.0897 (17)
H150.55300.04271.01590.108*
C160.6643 (5)0.0309 (3)0.9503 (3)0.1013 (19)
C170.6642 (4)0.1102 (3)0.8842 (2)0.0799 (15)
H170.70040.13910.90780.096*
C180.2245 (5)0.2295 (2)0.9918 (2)0.0814 (16)
H18A0.15620.24810.98950.122*
H18B0.27980.25750.98490.122*
H18C0.23360.21301.02870.122*
C190.4154 (5)0.1472 (3)1.0374 (2)0.0943 (18)
H19A0.34600.15131.05420.141*
H19B0.44830.18471.03420.141*
H19C0.45870.12261.06070.141*
C200.0228 (4)0.0873 (3)0.9470 (2)0.0894 (18)
H20A0.09660.09350.95610.134*
H20B0.00120.04960.95980.134*
H20C0.01340.08980.90670.134*
C210.0251 (5)0.1334 (3)1.0391 (2)0.099 (2)
H21A0.07070.16121.05730.148*
H21B0.03970.09541.05390.148*
H21C0.04810.14321.04630.148*
C220.4837 (4)0.0731 (2)0.8551 (2)0.0780 (15)
H22A0.51600.03550.85920.117*
H22B0.48900.08540.81640.117*
H22C0.40980.07090.86580.117*
C230.7465 (5)0.1681 (4)0.8054 (3)0.122 (2)
H230.75960.20050.82770.147*
C240.7013 (4)0.1179 (3)0.8251 (3)0.0934 (17)
C250.7005 (6)0.0824 (4)0.7772 (4)0.130 (2)
H250.67390.04470.77760.156*
C260.7382 (5)0.1052 (4)0.7342 (3)0.126 (2)
H260.74530.08810.69880.151*
C270.3194 (5)0.3381 (3)0.4438 (2)0.0799 (16)
C280.2658 (4)0.3408 (2)0.4965 (2)0.0644 (13)
H280.19660.35530.49610.077*
C290.3040 (4)0.3248 (2)0.5460 (2)0.0604 (13)
H290.25550.32630.57570.073*
C300.4157 (3)0.30432 (19)0.56203 (17)0.0431 (10)
C310.4236 (3)0.31523 (18)0.62623 (16)0.0421 (10)
H310.40620.35650.63040.051*
C320.5348 (3)0.30931 (19)0.65448 (18)0.0470 (11)
C330.6032 (3)0.3545 (2)0.62557 (19)0.0519 (11)
C340.6060 (3)0.3510 (2)0.56217 (18)0.0619 (13)
H34A0.64680.31700.55140.074*
H34B0.64350.38480.54780.074*
C350.4957 (3)0.3477 (2)0.53325 (17)0.0504 (11)
H350.46410.38610.53970.060*
C360.5097 (3)0.3442 (2)0.46792 (18)0.0521 (12)
C370.3438 (3)0.28453 (19)0.66513 (17)0.0499 (11)
H37A0.27750.27750.64510.060*
H37B0.37250.24750.67730.060*
C380.3237 (3)0.3232 (2)0.71606 (18)0.0528 (12)
H38A0.29180.30000.74580.063*
H38B0.27250.35290.70550.063*
C390.4249 (3)0.35334 (19)0.73993 (16)0.0427 (10)
C400.5219 (3)0.3196 (2)0.71899 (17)0.0461 (11)
C410.6156 (4)0.3181 (2)0.75609 (19)0.0534 (12)
H410.68480.31300.73740.064*
C420.6160 (4)0.3521 (2)0.8096 (2)0.0568 (12)
C430.4216 (3)0.3474 (2)0.80498 (18)0.0601 (12)
H430.41200.30630.81460.072*
C440.4265 (4)0.23985 (19)0.54478 (19)0.0621 (13)
H44A0.50060.22940.54370.093*
H44B0.39540.23420.50810.093*
H44C0.39010.21600.57190.093*
C450.5888 (4)0.2496 (2)0.6462 (2)0.0690 (14)
H45A0.61340.24620.60790.104*
H45B0.53830.21930.65400.104*
H45C0.64830.24620.67150.104*
C460.5184 (4)0.4047 (2)0.44315 (19)0.0679 (14)
H46A0.52990.40210.40310.102*
H46B0.57730.42470.46030.102*
H46C0.45360.42570.45030.102*
C470.6014 (4)0.3068 (2)0.4475 (2)0.0720 (15)
H47A0.59680.26910.46460.108*
H47B0.66790.32460.45770.108*
H47C0.59770.30290.40710.108*
C480.4320 (3)0.41737 (19)0.72268 (18)0.0547 (12)
H48A0.49180.43510.74120.082*
H48B0.36760.43700.73360.082*
H48C0.44090.42010.68250.082*
C490.2446 (4)0.3627 (3)0.8563 (2)0.0817 (16)
H490.22140.32440.85390.098*
C500.3366 (4)0.3824 (3)0.8347 (2)0.0649 (13)
C510.3383 (5)0.4419 (3)0.8501 (2)0.0889 (17)
H510.39230.46840.84230.107*
C520.2492 (5)0.4526 (3)0.8775 (3)0.099 (2)
H520.23050.48880.89170.119*
C531.0377 (4)0.2884 (2)0.7158 (2)0.0599 (13)
C540.9604 (3)0.3050 (2)0.7579 (2)0.0580 (12)
H540.92670.27500.77730.070*
C550.9324 (3)0.3587 (2)0.7719 (2)0.0541 (12)
H550.88850.36280.80340.065*
C560.9650 (3)0.41435 (18)0.74172 (16)0.0422 (10)
C570.8975 (3)0.46329 (17)0.76889 (16)0.0419 (10)
H570.82380.44970.76490.050*
C580.8977 (3)0.52331 (19)0.73865 (18)0.0470 (11)
C590.8537 (4)0.5126 (2)0.67990 (18)0.0485 (11)
C600.9098 (4)0.4645 (2)0.64788 (18)0.0573 (12)
H60A0.98010.47810.63700.069*
H60B0.87030.45680.61340.069*
C610.9224 (3)0.40707 (18)0.68051 (16)0.0473 (11)
H610.84920.39300.68540.057*
C620.9773 (4)0.3598 (2)0.6432 (2)0.0663 (14)
C630.9098 (3)0.47394 (19)0.83268 (17)0.0512 (11)
H63A0.96800.50080.83950.061*
H63B0.92600.43770.85170.061*
C640.8051 (3)0.49936 (18)0.85607 (17)0.0487 (11)
H64A0.82060.51980.89100.058*
H64B0.75720.46760.86510.058*
C650.7467 (3)0.54172 (19)0.81513 (17)0.0451 (11)
C660.8290 (3)0.56534 (18)0.77308 (17)0.0428 (10)
C670.8109 (4)0.62455 (19)0.7527 (2)0.0546 (12)
H670.84210.63400.71580.066*
C680.7079 (4)0.6526 (2)0.7658 (2)0.0562 (12)
C690.7048 (4)0.59314 (19)0.85058 (19)0.0530 (11)
H690.76490.61040.87100.064*
C701.0864 (3)0.4243 (2)0.74710 (18)0.0555 (12)
H70A1.10020.45040.77780.083*
H70B1.11320.44060.71260.083*
H70C1.12120.38790.75420.083*
C711.0095 (3)0.5512 (2)0.7308 (2)0.0661 (14)
H71A1.05020.52870.70440.099*
H71B1.04590.55230.76650.099*
H71C1.00140.59000.71660.099*
C720.8912 (4)0.3167 (3)0.6220 (2)0.106 (2)
H72A0.92400.28770.59870.158*
H72B0.83860.33730.60040.158*
H72C0.85750.29850.65380.158*
C731.0421 (5)0.3831 (3)0.5953 (2)0.117 (2)
H73A1.09430.40980.60970.176*
H73B0.99610.40280.56910.176*
H73C1.07750.35170.57640.176*
C740.6530 (3)0.51264 (19)0.78365 (18)0.0497 (12)
H74A0.61070.54190.76530.075*
H74B0.60950.49180.81020.075*
H74C0.68040.48620.75580.075*
C750.6365 (5)0.5636 (2)0.9463 (2)0.0790 (15)
H750.70330.56150.96340.095*
C760.6196 (4)0.5787 (2)0.8920 (2)0.0615 (13)
C770.5086 (5)0.5787 (2)0.8843 (2)0.0813 (16)
H770.47220.58850.85140.098*
C780.4639 (5)0.5616 (3)0.9342 (3)0.0936 (18)
H780.39110.55720.94080.112*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.100 (3)0.076 (3)0.055 (2)0.023 (2)0.011 (2)0.0080 (19)
O20.092 (3)0.132 (4)0.095 (3)0.037 (3)0.000 (3)0.011 (3)
O30.089 (3)0.057 (3)0.116 (3)0.001 (2)0.004 (2)0.022 (2)
O40.095 (2)0.092 (3)0.079 (2)0.017 (2)0.042 (2)0.025 (2)
O50.075 (2)0.092 (3)0.126 (3)0.004 (2)0.015 (2)0.031 (3)
O60.124 (4)0.114 (4)0.243 (6)0.031 (3)0.018 (4)0.084 (4)
O70.109 (3)0.222 (5)0.148 (4)0.025 (4)0.010 (3)0.063 (5)
O80.062 (2)0.079 (2)0.0552 (19)0.0176 (19)0.0025 (17)0.0162 (18)
O90.091 (3)0.367 (8)0.071 (3)0.005 (4)0.010 (3)0.036 (4)
O100.060 (2)0.082 (3)0.058 (2)0.0236 (19)0.0018 (18)0.0019 (19)
O110.0573 (19)0.058 (2)0.067 (2)0.0022 (16)0.0087 (16)0.0162 (17)
O120.0510 (19)0.105 (3)0.0461 (18)0.0046 (19)0.0066 (16)0.0026 (18)
O130.0494 (19)0.103 (3)0.073 (2)0.002 (2)0.0116 (19)0.003 (2)
O140.078 (3)0.155 (4)0.075 (3)0.024 (3)0.027 (2)0.012 (3)
O150.0478 (18)0.062 (2)0.061 (2)0.0190 (16)0.0004 (16)0.0035 (17)
O160.077 (2)0.054 (2)0.113 (3)0.024 (2)0.016 (2)0.004 (2)
O170.069 (2)0.062 (2)0.059 (2)0.0175 (19)0.0102 (18)0.0066 (17)
O180.0636 (18)0.0418 (18)0.064 (2)0.0074 (16)0.0082 (17)0.0061 (15)
O190.081 (2)0.0405 (19)0.065 (2)0.0153 (17)0.0073 (19)0.0030 (16)
O200.099 (3)0.052 (2)0.063 (2)0.022 (2)0.011 (2)0.0011 (18)
O210.110 (3)0.095 (3)0.093 (3)0.004 (3)0.034 (3)0.005 (2)
C10.090 (4)0.061 (3)0.067 (3)0.016 (3)0.001 (3)0.012 (3)
C20.089 (4)0.071 (3)0.055 (3)0.022 (3)0.001 (3)0.001 (3)
C30.080 (3)0.061 (3)0.056 (3)0.011 (3)0.002 (3)0.009 (2)
C40.086 (3)0.050 (3)0.049 (3)0.001 (3)0.002 (3)0.001 (2)
C50.081 (3)0.049 (3)0.048 (3)0.002 (3)0.010 (2)0.007 (2)
C60.079 (3)0.057 (3)0.053 (3)0.003 (3)0.012 (2)0.010 (2)
C70.090 (4)0.063 (3)0.071 (3)0.004 (3)0.008 (3)0.021 (3)
C80.088 (3)0.068 (3)0.080 (3)0.003 (3)0.005 (3)0.017 (3)
C90.081 (3)0.056 (3)0.048 (3)0.004 (3)0.001 (3)0.002 (2)
C100.090 (3)0.078 (4)0.048 (3)0.011 (3)0.008 (3)0.004 (3)
C110.083 (3)0.056 (3)0.068 (3)0.005 (3)0.020 (3)0.008 (2)
C120.075 (3)0.068 (3)0.071 (3)0.007 (3)0.014 (3)0.018 (3)
C130.071 (3)0.059 (3)0.067 (3)0.003 (3)0.021 (3)0.008 (2)
C140.073 (3)0.057 (3)0.067 (3)0.014 (3)0.028 (3)0.019 (2)
C150.080 (3)0.085 (4)0.105 (4)0.004 (3)0.018 (3)0.044 (3)
C160.086 (4)0.087 (4)0.130 (5)0.011 (4)0.019 (4)0.041 (4)
C170.067 (3)0.083 (3)0.090 (3)0.004 (3)0.017 (3)0.026 (3)
C180.111 (4)0.066 (4)0.067 (3)0.004 (3)0.005 (3)0.017 (3)
C190.131 (5)0.094 (4)0.057 (3)0.002 (4)0.029 (3)0.003 (3)
C200.090 (4)0.084 (4)0.093 (4)0.000 (4)0.004 (4)0.009 (4)
C210.124 (5)0.119 (5)0.053 (3)0.015 (4)0.025 (3)0.011 (3)
C220.065 (3)0.082 (4)0.087 (4)0.006 (3)0.012 (3)0.020 (3)
C230.107 (4)0.147 (5)0.113 (4)0.004 (4)0.003 (4)0.031 (4)
C240.058 (3)0.122 (5)0.100 (4)0.011 (3)0.013 (3)0.011 (4)
C250.095 (4)0.164 (6)0.132 (5)0.032 (4)0.003 (4)0.000 (5)
C260.077 (4)0.204 (7)0.098 (5)0.021 (5)0.000 (4)0.008 (5)
C270.070 (3)0.116 (4)0.054 (3)0.015 (3)0.012 (3)0.004 (3)
C280.051 (3)0.090 (4)0.053 (3)0.005 (3)0.000 (3)0.003 (3)
C290.049 (3)0.080 (3)0.053 (3)0.003 (3)0.003 (2)0.003 (3)
C300.039 (2)0.049 (3)0.042 (2)0.008 (2)0.001 (2)0.002 (2)
C310.040 (2)0.041 (2)0.045 (2)0.001 (2)0.003 (2)0.002 (2)
C320.038 (2)0.050 (3)0.053 (3)0.006 (2)0.000 (2)0.002 (2)
C330.039 (2)0.067 (3)0.050 (3)0.003 (2)0.000 (2)0.000 (2)
C340.048 (3)0.083 (3)0.055 (3)0.016 (3)0.005 (2)0.002 (3)
C350.050 (2)0.054 (3)0.047 (2)0.010 (2)0.004 (2)0.002 (2)
C360.050 (3)0.063 (3)0.043 (2)0.009 (2)0.002 (2)0.007 (2)
C370.049 (2)0.054 (3)0.047 (3)0.011 (2)0.002 (2)0.001 (2)
C380.041 (2)0.065 (3)0.052 (3)0.004 (2)0.002 (2)0.005 (2)
C390.034 (2)0.053 (3)0.042 (2)0.002 (2)0.0011 (19)0.007 (2)
C400.039 (2)0.055 (3)0.044 (2)0.002 (2)0.004 (2)0.013 (2)
C410.045 (2)0.061 (3)0.054 (3)0.001 (2)0.000 (2)0.001 (2)
C420.050 (3)0.072 (3)0.049 (3)0.001 (3)0.002 (3)0.016 (2)
C430.044 (2)0.090 (3)0.046 (3)0.007 (2)0.003 (2)0.011 (2)
C440.073 (3)0.050 (3)0.063 (3)0.007 (3)0.003 (3)0.007 (2)
C450.064 (3)0.065 (3)0.078 (3)0.024 (3)0.009 (3)0.007 (3)
C460.078 (3)0.073 (4)0.053 (3)0.014 (3)0.002 (3)0.007 (3)
C470.065 (3)0.087 (4)0.064 (3)0.008 (3)0.024 (3)0.020 (3)
C480.060 (3)0.052 (3)0.052 (3)0.005 (2)0.001 (2)0.002 (2)
C490.071 (3)0.102 (4)0.073 (3)0.008 (3)0.012 (3)0.019 (3)
C500.046 (3)0.103 (4)0.045 (3)0.000 (3)0.003 (2)0.008 (3)
C510.075 (3)0.119 (4)0.072 (3)0.009 (3)0.015 (3)0.025 (3)
C520.091 (4)0.135 (5)0.070 (4)0.014 (4)0.007 (4)0.033 (4)
C530.052 (3)0.052 (3)0.075 (3)0.003 (3)0.000 (3)0.009 (3)
C540.055 (3)0.050 (3)0.070 (3)0.008 (2)0.007 (3)0.001 (2)
C550.049 (2)0.053 (3)0.060 (3)0.011 (2)0.008 (2)0.000 (2)
C560.045 (2)0.045 (2)0.037 (2)0.008 (2)0.001 (2)0.000 (2)
C570.042 (2)0.047 (2)0.037 (2)0.003 (2)0.0050 (19)0.0012 (19)
C580.049 (2)0.047 (3)0.046 (2)0.002 (2)0.005 (2)0.000 (2)
C590.053 (3)0.047 (3)0.045 (3)0.003 (2)0.002 (2)0.005 (2)
C600.062 (3)0.065 (3)0.045 (3)0.015 (3)0.001 (2)0.003 (2)
C610.048 (2)0.049 (3)0.046 (2)0.011 (2)0.002 (2)0.005 (2)
C620.063 (3)0.082 (3)0.054 (3)0.033 (3)0.004 (3)0.017 (3)
C630.061 (3)0.053 (3)0.040 (2)0.003 (2)0.004 (2)0.002 (2)
C640.067 (3)0.041 (3)0.039 (2)0.008 (2)0.001 (2)0.007 (2)
C650.053 (2)0.039 (2)0.043 (2)0.005 (2)0.003 (2)0.004 (2)
C660.050 (2)0.036 (2)0.042 (2)0.004 (2)0.010 (2)0.002 (2)
C670.068 (3)0.040 (3)0.055 (3)0.001 (2)0.001 (2)0.001 (2)
C680.079 (3)0.040 (3)0.050 (3)0.006 (3)0.008 (3)0.012 (2)
C690.069 (3)0.038 (3)0.051 (3)0.006 (2)0.003 (2)0.011 (2)
C700.040 (3)0.066 (3)0.060 (3)0.010 (2)0.003 (2)0.002 (2)
C710.054 (3)0.059 (3)0.086 (4)0.006 (3)0.008 (3)0.000 (3)
C720.088 (4)0.112 (5)0.117 (5)0.043 (4)0.043 (4)0.070 (4)
C730.139 (5)0.149 (6)0.063 (4)0.092 (5)0.040 (4)0.029 (4)
C740.048 (3)0.047 (3)0.054 (3)0.005 (2)0.001 (2)0.011 (2)
C750.083 (4)0.080 (4)0.074 (4)0.004 (3)0.026 (3)0.009 (3)
C760.075 (3)0.053 (3)0.056 (3)0.005 (3)0.011 (3)0.009 (2)
C770.082 (4)0.080 (4)0.082 (4)0.013 (3)0.013 (3)0.012 (3)
C780.083 (4)0.095 (4)0.103 (4)0.005 (4)0.033 (4)0.028 (4)
Geometric parameters (Å, º) top
O1—C11.352 (6)C32—C451.546 (6)
O1—C101.471 (6)C32—C401.552 (6)
O2—C11.219 (6)C33—C341.502 (6)
O3—C71.198 (6)C34—C351.544 (6)
O4—C151.420 (7)C34—H34A0.9700
O4—C141.466 (5)C34—H34B0.9700
O5—C161.325 (7)C35—C361.557 (6)
O5—C171.468 (6)C35—H350.9800
O6—C161.222 (7)C36—C471.515 (6)
O7—C231.339 (8)C36—C461.517 (6)
O7—C261.482 (9)C37—C381.520 (6)
O8—C271.353 (6)C37—H37A0.9700
O8—C361.463 (5)C37—H37B0.9700
O9—C271.210 (6)C38—C391.551 (5)
O10—C331.233 (5)C38—H38A0.9700
O11—C411.423 (5)C38—H38B0.9700
O11—C401.449 (5)C39—C401.526 (5)
O12—C421.347 (5)C39—C481.533 (6)
O12—C431.460 (5)C39—C431.545 (5)
O13—C421.190 (5)C40—C411.466 (6)
O14—C521.317 (7)C41—C421.488 (6)
O14—C491.358 (6)C41—H410.9800
O15—C531.353 (6)C43—C501.510 (7)
O15—C621.465 (5)C43—H430.9800
O16—C531.216 (5)C44—H44A0.9600
O17—C591.203 (5)C44—H44B0.9600
O18—C671.438 (5)C44—H44C0.9600
O18—C661.460 (5)C45—H45A0.9600
O19—C681.339 (5)C45—H45B0.9600
O19—C691.467 (5)C45—H45C0.9600
O20—C681.209 (5)C46—H46A0.9600
O21—C751.360 (6)C46—H46B0.9600
O21—C781.364 (7)C46—H46C0.9600
C1—C21.444 (7)C47—H47A0.9600
C2—C31.312 (6)C47—H47B0.9600
C2—H20.9300C47—H47C0.9600
C3—C41.512 (6)C48—H48A0.9600
C3—H30.9300C48—H48B0.9600
C4—C91.538 (6)C48—H48C0.9600
C4—C51.554 (7)C49—C501.340 (6)
C4—C181.562 (6)C49—H490.9300
C5—C111.527 (6)C50—C511.420 (7)
C5—C61.566 (6)C51—C521.314 (7)
C5—H50.9800C51—H510.9300
C6—C71.521 (7)C52—H520.9300
C6—C141.539 (7)C53—C541.441 (6)
C6—C191.554 (7)C54—C551.329 (6)
C7—C81.516 (7)C54—H540.9300
C8—C91.548 (6)C55—C561.523 (6)
C8—H8A0.9700C55—H550.9300
C8—H8B0.9700C56—C701.543 (6)
C9—C101.560 (7)C56—C571.549 (5)
C9—H90.9800C56—C611.552 (5)
C10—C211.514 (6)C57—C631.536 (5)
C10—C201.537 (7)C57—C581.557 (6)
C11—C121.523 (6)C57—H570.9800
C11—H11A0.9700C58—C591.515 (6)
C11—H11B0.9700C58—C661.531 (6)
C12—C131.551 (7)C58—C711.552 (6)
C12—H12A0.9700C59—C601.515 (6)
C12—H12B0.9700C60—C611.539 (6)
C13—C141.510 (7)C60—H60A0.9700
C13—C221.534 (6)C60—H60B0.9700
C13—C171.562 (7)C61—C621.562 (6)
C14—C151.471 (7)C61—H610.9800
C15—C161.475 (9)C62—C731.493 (7)
C15—H150.9800C62—C721.549 (7)
C17—C241.482 (8)C63—C641.539 (6)
C17—H170.9800C63—H63A0.9700
C18—H18A0.9600C63—H63B0.9700
C18—H18B0.9600C64—C651.557 (6)
C18—H18C0.9600C64—H64A0.9700
C19—H19A0.9600C64—H64B0.9700
C19—H19B0.9600C65—C661.532 (6)
C19—H19C0.9600C65—C691.544 (5)
C20—H20A0.9600C65—C741.544 (6)
C20—H20B0.9600C66—C671.465 (6)
C20—H20C0.9600C67—C681.476 (6)
C21—H21A0.9600C67—H670.9800
C21—H21B0.9600C69—C761.486 (6)
C21—H21C0.9600C69—H690.9800
C22—H22A0.9600C70—H70A0.9600
C22—H22B0.9600C70—H70B0.9600
C22—H22C0.9600C70—H70C0.9600
C23—C241.369 (9)C71—H71A0.9600
C23—H230.9300C71—H71B0.9600
C24—C251.398 (9)C71—H71C0.9600
C25—C261.237 (9)C72—H72A0.9600
C25—H250.9300C72—H72B0.9600
C26—H260.9300C72—H72C0.9600
C27—C281.418 (7)C73—H73A0.9600
C28—C291.316 (6)C73—H73B0.9600
C28—H280.9300C73—H73C0.9600
C29—C301.525 (6)C74—H74A0.9600
C29—H290.9300C74—H74B0.9600
C30—C311.542 (5)C74—H74C0.9600
C30—C441.546 (6)C75—C761.347 (7)
C30—C351.571 (6)C75—H750.9300
C31—C371.532 (5)C76—C771.404 (7)
C31—C321.551 (5)C77—C781.363 (7)
C31—H310.9800C77—H770.9300
C32—C331.513 (6)C78—H780.9300
C1—O1—C10123.0 (4)H38A—C38—H38B107.6
C15—O4—C1461.2 (3)C40—C39—C48111.0 (3)
C16—O5—C17118.7 (5)C40—C39—C43107.4 (3)
C23—O7—C26103.9 (7)C48—C39—C43110.6 (4)
C27—O8—C36121.3 (4)C40—C39—C38107.7 (3)
C41—O11—C4061.4 (3)C48—C39—C38112.4 (3)
C42—O12—C43120.7 (4)C43—C39—C38107.5 (3)
C52—O14—C49105.7 (5)O11—C40—C4158.4 (3)
C53—O15—C62124.6 (4)O11—C40—C39112.2 (3)
C67—O18—C6660.7 (3)C41—C40—C39117.1 (4)
C68—O19—C69119.8 (4)O11—C40—C32115.1 (4)
C75—O21—C78106.5 (5)C41—C40—C32120.1 (4)
O2—C1—O1117.7 (5)C39—C40—C32118.7 (3)
O2—C1—C2122.0 (5)O11—C41—C4060.2 (3)
O1—C1—C2120.0 (5)O11—C41—C42116.2 (4)
C3—C2—C1127.3 (5)C40—C41—C42120.0 (4)
C3—C2—H2116.3O11—C41—H41116.2
C1—C2—H2116.3C40—C41—H41116.2
C2—C3—C4129.7 (5)C42—C41—H41116.2
C2—C3—H3115.2O13—C42—O12119.4 (5)
C4—C3—H3115.2O13—C42—C41123.5 (5)
C3—C4—C9106.0 (4)O12—C42—C41117.1 (4)
C3—C4—C5104.2 (4)O12—C43—C50103.4 (4)
C9—C4—C5107.1 (4)O12—C43—C39111.3 (3)
C3—C4—C18108.8 (4)C50—C43—C39115.8 (4)
C9—C4—C18116.1 (4)O12—C43—H43108.7
C5—C4—C18113.7 (4)C50—C43—H43108.7
C11—C5—C4117.3 (4)C39—C43—H43108.7
C11—C5—C6106.5 (4)C30—C44—H44A109.5
C4—C5—C6118.5 (4)C30—C44—H44B109.5
C11—C5—H5104.3H44A—C44—H44B109.5
C4—C5—H5104.3C30—C44—H44C109.5
C6—C5—H5104.3H44A—C44—H44C109.5
C7—C6—C14114.4 (4)H44B—C44—H44C109.5
C7—C6—C19105.9 (4)C32—C45—H45A109.5
C14—C6—C19109.0 (4)C32—C45—H45B109.5
C7—C6—C5105.7 (4)H45A—C45—H45B109.5
C14—C6—C5108.0 (4)C32—C45—H45C109.5
C19—C6—C5114.0 (4)H45A—C45—H45C109.5
O3—C7—C8121.5 (5)H45B—C45—H45C109.5
O3—C7—C6123.8 (5)C36—C46—H46A109.5
C8—C7—C6114.7 (5)C36—C46—H46B109.5
C7—C8—C9113.7 (4)H46A—C46—H46B109.5
C7—C8—H8A108.8C36—C46—H46C109.5
C9—C8—H8A108.8H46A—C46—H46C109.5
C7—C8—H8B108.8H46B—C46—H46C109.5
C9—C8—H8B108.8C36—C47—H47A109.5
H8A—C8—H8B107.7C36—C47—H47B109.5
C4—C9—C8114.8 (4)H47A—C47—H47B109.5
C4—C9—C10117.9 (4)C36—C47—H47C109.5
C8—C9—C10108.3 (4)H47A—C47—H47C109.5
C4—C9—H9104.8H47B—C47—H47C109.5
C8—C9—H9104.8C39—C48—H48A109.5
C10—C9—H9104.8C39—C48—H48B109.5
O1—C10—C21101.2 (4)H48A—C48—H48B109.5
O1—C10—C20106.9 (4)C39—C48—H48C109.5
C21—C10—C20109.9 (5)H48A—C48—H48C109.5
O1—C10—C9114.0 (4)H48B—C48—H48C109.5
C21—C10—C9115.3 (5)C50—C49—O14111.2 (6)
C20—C10—C9109.1 (4)C50—C49—H49124.4
C12—C11—C5110.9 (4)O14—C49—H49124.4
C12—C11—H11A109.5C49—C50—C51104.0 (5)
C5—C11—H11A109.5C49—C50—C43127.1 (6)
C12—C11—H11B109.5C51—C50—C43128.7 (5)
C5—C11—H11B109.5C52—C51—C50107.1 (6)
H11A—C11—H11B108.1C52—C51—H51126.4
C11—C12—C13113.4 (4)C50—C51—H51126.4
C11—C12—H12A108.9C51—C52—O14111.9 (7)
C13—C12—H12A108.9C51—C52—H52124.1
C11—C12—H12B108.9O14—C52—H52124.1
C13—C12—H12B108.9O16—C53—O15117.9 (5)
H12A—C12—H12B107.7O16—C53—C54122.3 (5)
C14—C13—C22110.7 (4)O15—C53—C54119.4 (5)
C14—C13—C12109.1 (4)C55—C54—C53126.7 (5)
C22—C13—C12113.3 (4)C55—C54—H54116.7
C14—C13—C17108.9 (4)C53—C54—H54116.7
C22—C13—C17108.6 (5)C54—C55—C56126.6 (4)
C12—C13—C17106.1 (4)C54—C55—H55116.7
O4—C14—C1557.8 (3)C56—C55—H55116.7
O4—C14—C13111.0 (4)C55—C56—C70110.5 (3)
C15—C14—C13116.1 (5)C55—C56—C57105.8 (3)
O4—C14—C6114.9 (4)C70—C56—C57113.4 (4)
C15—C14—C6120.7 (5)C55—C56—C61104.7 (3)
C13—C14—C6119.7 (4)C70—C56—C61115.6 (3)
O4—C15—C1461.0 (3)C57—C56—C61106.1 (3)
O4—C15—C16116.1 (5)C63—C57—C56118.0 (3)
C14—C15—C16118.7 (6)C63—C57—C58108.0 (3)
O4—C15—H15116.5C56—C57—C58117.1 (3)
C14—C15—H15116.5C63—C57—H57104.0
C16—C15—H15116.5C56—C57—H57104.0
O6—C16—O5120.0 (8)C58—C57—H57104.0
O6—C16—C15119.6 (7)C59—C58—C66112.7 (3)
O5—C16—C15120.3 (6)C59—C58—C71106.6 (4)
O5—C17—C24106.3 (5)C66—C58—C71108.0 (4)
O5—C17—C13110.6 (4)C59—C58—C57106.0 (3)
C24—C17—C13115.3 (4)C66—C58—C57108.5 (3)
O5—C17—H17108.1C71—C58—C57115.2 (4)
C24—C17—H17108.1O17—C59—C60121.9 (4)
C13—C17—H17108.1O17—C59—C58124.0 (4)
C4—C18—H18A109.5C60—C59—C58114.1 (4)
C4—C18—H18B109.5C59—C60—C61115.2 (4)
H18A—C18—H18B109.5C59—C60—H60A108.5
C4—C18—H18C109.5C61—C60—H60A108.5
H18A—C18—H18C109.5C59—C60—H60B108.5
H18B—C18—H18C109.5C61—C60—H60B108.5
C6—C19—H19A109.5H60A—C60—H60B107.5
C6—C19—H19B109.5C60—C61—C56114.2 (3)
H19A—C19—H19B109.5C60—C61—C62111.2 (3)
C6—C19—H19C109.5C56—C61—C62116.8 (3)
H19A—C19—H19C109.5C60—C61—H61104.3
H19B—C19—H19C109.5C56—C61—H61104.3
C10—C20—H20A109.5C62—C61—H61104.3
C10—C20—H20B109.5O15—C62—C73100.2 (4)
H20A—C20—H20B109.5O15—C62—C72106.1 (4)
C10—C20—H20C109.5C73—C62—C72111.4 (5)
H20A—C20—H20C109.5O15—C62—C61115.3 (4)
H20B—C20—H20C109.5C73—C62—C61114.6 (5)
C10—C21—H21A109.5C72—C62—C61108.8 (4)
C10—C21—H21B109.5C57—C63—C64109.2 (3)
H21A—C21—H21B109.5C57—C63—H63A109.8
C10—C21—H21C109.5C64—C63—H63A109.8
H21A—C21—H21C109.5C57—C63—H63B109.8
H21B—C21—H21C109.5C64—C63—H63B109.8
C13—C22—H22A109.5H63A—C63—H63B108.3
C13—C22—H22B109.5C63—C64—C65114.5 (4)
H22A—C22—H22B109.5C63—C64—H64A108.6
C13—C22—H22C109.5C65—C64—H64A108.6
H22A—C22—H22C109.5C63—C64—H64B108.6
H22B—C22—H22C109.5C65—C64—H64B108.6
O7—C23—C24112.1 (8)H64A—C64—H64B107.6
O7—C23—H23123.9C66—C65—C69108.0 (4)
C24—C23—H23123.9C66—C65—C74110.7 (3)
C23—C24—C25102.8 (7)C69—C65—C74109.6 (3)
C23—C24—C17123.5 (7)C66—C65—C64108.1 (3)
C25—C24—C17133.7 (7)C69—C65—C64107.7 (3)
C26—C25—C24114.5 (9)C74—C65—C64112.7 (4)
C26—C25—H25122.8O18—C66—C6758.9 (3)
C24—C25—H25122.8O18—C66—C58115.7 (3)
C25—C26—O7106.7 (8)C67—C66—C58120.1 (4)
C25—C26—H26126.7O18—C66—C65109.8 (3)
O7—C26—H26126.7C67—C66—C65116.1 (4)
O9—C27—O8117.5 (5)C58—C66—C65119.9 (4)
O9—C27—C28121.4 (6)O18—C67—C6660.4 (3)
O8—C27—C28120.7 (5)O18—C67—C68118.7 (4)
C29—C28—C27126.6 (5)C66—C67—C68118.2 (4)
C29—C28—H28116.7O18—C67—H67116.0
C27—C28—H28116.7C66—C67—H67116.0
C28—C29—C30129.9 (4)C68—C67—H67116.0
C28—C29—H29115.1O20—C68—O19119.7 (5)
C30—C29—H29115.1O20—C68—C67121.9 (5)
C29—C30—C31104.6 (3)O19—C68—C67118.2 (5)
C29—C30—C44108.2 (4)O19—C69—C76105.1 (4)
C31—C30—C44114.2 (4)O19—C69—C65110.4 (3)
C29—C30—C35106.3 (3)C76—C69—C65115.6 (4)
C31—C30—C35106.4 (3)O19—C69—H69108.5
C44—C30—C35116.2 (4)C76—C69—H69108.5
C37—C31—C30118.3 (3)C65—C69—H69108.5
C37—C31—C32106.7 (3)C56—C70—H70A109.5
C30—C31—C32117.8 (3)C56—C70—H70B109.5
C37—C31—H31104.0H70A—C70—H70B109.5
C30—C31—H31104.0C56—C70—H70C109.5
C32—C31—H31104.0H70A—C70—H70C109.5
C33—C32—C45107.9 (4)H70B—C70—H70C109.5
C33—C32—C31104.7 (3)C58—C71—H71A109.5
C45—C32—C31114.6 (4)C58—C71—H71B109.5
C33—C32—C40113.5 (4)H71A—C71—H71B109.5
C45—C32—C40107.8 (4)C58—C71—H71C109.5
C31—C32—C40108.5 (3)H71A—C71—H71C109.5
O10—C33—C34121.1 (4)H71B—C71—H71C109.5
O10—C33—C32123.6 (4)C62—C72—H72A109.5
C34—C33—C32115.3 (4)C62—C72—H72B109.5
C33—C34—C35115.1 (4)H72A—C72—H72B109.5
C33—C34—H34A108.5C62—C72—H72C109.5
C35—C34—H34A108.5H72A—C72—H72C109.5
C33—C34—H34B108.5H72B—C72—H72C109.5
C35—C34—H34B108.5C62—C73—H73A109.5
H34A—C34—H34B107.5C62—C73—H73B109.5
C34—C35—C36109.9 (3)H73A—C73—H73B109.5
C34—C35—C30114.2 (3)C62—C73—H73C109.5
C36—C35—C30117.9 (4)H73A—C73—H73C109.5
C34—C35—H35104.4H73B—C73—H73C109.5
C36—C35—H35104.4C65—C74—H74A109.5
C30—C35—H35104.4C65—C74—H74B109.5
O8—C36—C47101.1 (4)H74A—C74—H74B109.5
O8—C36—C46107.0 (4)C65—C74—H74C109.5
C47—C36—C46110.2 (4)H74A—C74—H74C109.5
O8—C36—C35112.4 (3)H74B—C74—H74C109.5
C47—C36—C35115.6 (4)C76—C75—O21110.8 (5)
C46—C36—C35110.0 (4)C76—C75—H75124.6
C38—C37—C31108.2 (4)O21—C75—H75124.6
C38—C37—H37A110.1C75—C76—C77106.2 (5)
C31—C37—H37A110.1C75—C76—C69125.0 (5)
C38—C37—H37B110.1C77—C76—C69128.8 (5)
C31—C37—H37B110.1C78—C77—C76107.2 (6)
H37A—C37—H37B108.4C78—C77—H77126.4
C37—C38—C39114.6 (3)C76—C77—H77126.4
C37—C38—H38A108.6C77—C78—O21109.2 (5)
C39—C38—H38A108.6C77—C78—H78125.4
C37—C38—H38B108.6O21—C78—H78125.4
C39—C38—H38B108.6
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C18—H18A···O10.962.463.041 (7)119
C22—H22A···O50.962.552.970 (6)107
C44—H44B···O80.962.493.033 (6)116
C55—H55···O130.932.523.312 (5)143
C61—H61···O100.972.573.448 (4)149
C64—H64B···O130.972.573.403 (6)144
C70—H70C···O150.962.562.925 (5)103
C74—H74A···O190.962.552.964 (5)106
C9—H9···O17i0.982.533.460 (6)159
C22—H22C···O17i0.962.583.439 (6)149
C23—H23···O2ii0.932.483.188 (8)133
C37—H37B···O19i0.972.573.424 (5)147
C37—H37B···O20i0.972.583.299 (5)131
C72—H72A···O8iii0.962.563.409 (7)148
C73—H73B···O21iv0.962.553.430 (7)152
Symmetry codes: (i) x+1, y1/2, z+3/2; (ii) x+1, y, z; (iii) x+1/2, y+1/2, z+1; (iv) x+3/2, y+1, z1/2.
Puckering parameters (Å, °) for seven- and six-membered rings. top
q2q3φ2φ3Qθ2
Molecule 1
ring A0.821 (4)0.273 (4)-20.1 (3)75.6 (10)0.866 (4)71.6 (3)
ring B0.053 (4)0.528 (4)103 (5)0.503 (4)5.8 (4)
ring C0.755 (5)-0.102 (5)-159.5 (3)0.764 (5)97.7 (4)
ring D0.495 (6)-0.190 (6)97.4 (6)0.530 (6)111.0 (7)
Molecule 2
ring A0.816 (4)0.301 (5)-16.2 (4)70.8 (8)0.870 (4)69.8 (3)
ring B0.100 (4)0.527 (4)87 (3)0.536 (4)10.7 (4)
ring C0.778 (5)-0.108 (4)-152.0 (3)0.786 (5)97.9 (3)
ring D0.480 (5)-0.200 (4)96.6 (6)0.520 (5)112.7 (5)
Molecule 3
ring A0.901 (4)0.240 (4)-36.3 (3)78.2 (10)0.932 (4)75.1 (2)
ring B0.085 (4)0.536 (4)76 (3)0.542 (4)9.0 (4)
ring C0.757 (4)-0.099 (4)-154.7 (3)0.763 (4)97.5 (3)
ring D0.537 (4)-0.166 (4)95.7 (4)0.562 (4)107.2 (4)
 

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