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The title compound, C40H62O4, is formed by γ irradiation and contains a tetra­cyclo­[5.4.0.21,9.13,7]tetra­decane moiety. The cage consists of bicyclo­[2.2.2]octa­ne and bicyclo­[3.2.1]octa­ne rings, which are connected via a C—C single bond that is common to both rings. The title compound is formally a dimer of the adduct of a cyclo­hex­yl radical and a 3,5-di-tert-but­yl-ortho-quinone.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805016582/bt6670sup1.cif
Contains datablocks global, publication_text, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805016582/bt6670Isup2.hkl
Contains datablock I

CCDC reference: 274348

Key indicators

  • Single-crystal X-ray study
  • T = 200 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.052
  • wR factor = 0.143
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.154 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.15
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.00 Ratio
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: DIF4 (Langhoff, 1986); cell refinement: DIF4; data reduction: REDU4 (Langhoff, 1986); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.

33,5,9,12-Tetra-tert-butyl-10,14-dicyclohexyl-2,8- dioxatetracyclo[5.4.0.21,9.13,7]tetradeca-4,12-diene-6,11-dione top
Crystal data top
C40H62O4Z = 2
Mr = 606.90F(000) = 668
Triclinic, P1Dx = 1.130 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.006 (2) ÅCell parameters from 34 reflections
b = 10.801 (2) Åθ = 10–12.5°
c = 17.705 (4) ŵ = 0.07 mm1
α = 89.63 (3)°T = 200 K
β = 83.97 (3)°Block, colourless
γ = 69.75 (3)°0.50 × 0.50 × 0.20 mm
V = 1784.4 (7) Å3
Data collection top
Stoe AED2
diffractometer
Rint = 0.154
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 3.5°
Graphite monochromatorh = 1111
φ or ω scans?k = 1212
6351 measured reflectionsl = 921
6254 independent reflections3 standard reflections every 90 min
5087 reflections with I > 2σ(I) intensity decay: none
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)] = 0.053H-atom parameters constrained
wR(F2) = 0.143 w = 1/[σ2(Fo2) + (0.0722P)2 + 0.8303P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max < 0.001
6254 reflectionsΔρmax = 0.28 e Å3
410 parametersΔρmin = 0.23 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0076 (19)
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
C10.34112 (18)0.34108 (17)0.22522 (10)0.0244 (4)
O20.47186 (13)0.30168 (12)0.25703 (7)0.0277 (3)
C30.45111 (19)0.24795 (18)0.33280 (10)0.0269 (4)
C40.49919 (19)0.09991 (18)0.32358 (10)0.0285 (4)
H4A0.58530.04810.34320.034*
C50.4265 (2)0.03837 (18)0.28925 (10)0.0289 (4)
O60.23522 (16)0.08287 (13)0.21222 (8)0.0393 (4)
C60.2997 (2)0.12481 (18)0.25396 (10)0.0276 (4)
C70.24897 (18)0.27408 (16)0.27270 (9)0.0229 (4)
O80.10614 (12)0.33167 (11)0.25873 (6)0.0242 (3)
C90.08514 (19)0.41117 (17)0.18992 (10)0.0247 (4)
C100.10681 (19)0.53876 (17)0.21824 (10)0.0254 (4)
H10A0.05180.56010.26990.030*
O110.32829 (16)0.56494 (13)0.24438 (8)0.0411 (4)
C110.2640 (2)0.49317 (18)0.23200 (9)0.0273 (4)
C120.33887 (19)0.31292 (18)0.14155 (10)0.0272 (4)
C130.20298 (19)0.34727 (17)0.12716 (10)0.0253 (4)
H13A0.18060.33170.07810.030*
C140.28534 (19)0.30049 (17)0.35224 (9)0.0249 (4)
H14A0.25400.39840.36050.030*
C310.5464 (2)0.2913 (2)0.38318 (10)0.0329 (4)
C320.5529 (2)0.2270 (2)0.46073 (11)0.0439 (5)
H32A0.61710.25350.48990.066*
H32B0.58920.13070.45340.066*
H32C0.45670.25560.48850.066*
C330.4916 (3)0.4410 (2)0.39467 (13)0.0463 (6)
H33A0.55950.46710.42100.069*
H33B0.39800.46980.42520.069*
H33C0.48210.48240.34520.069*
C340.6990 (2)0.2477 (2)0.34256 (12)0.0446 (5)
H34A0.76020.27590.37310.067*
H34B0.69760.28810.29280.067*
H34C0.73690.15140.33580.067*
C510.4624 (2)0.11131 (19)0.28657 (11)0.0369 (5)
C520.4955 (3)0.1677 (2)0.20477 (13)0.0557 (7)
H52A0.51460.26300.20520.084*
H52B0.57990.15110.18020.084*
H52C0.41320.12490.17660.084*
C530.3341 (3)0.1410 (2)0.32661 (14)0.0482 (6)
H53A0.35550.23670.32630.072*
H53B0.24960.09880.30000.072*
H53C0.31520.10660.37920.072*
C540.5915 (2)0.1797 (2)0.32953 (13)0.0446 (5)
H54A0.60900.27470.33010.067*
H54B0.57220.14370.38180.067*
H54C0.67610.16440.30420.067*
C910.06624 (19)0.42066 (17)0.17175 (10)0.0271 (4)
C920.1791 (2)0.4992 (2)0.23517 (12)0.0360 (5)
H92A0.27300.49660.22610.054*
H92B0.18270.59100.23590.054*
H92C0.15390.46030.28420.054*
C930.1045 (2)0.4837 (2)0.09550 (11)0.0362 (5)
H93A0.20240.49010.08810.054*
H93B0.03750.42920.05420.054*
H93C0.09820.57230.09540.054*
C940.0695 (2)0.28015 (19)0.16612 (12)0.0340 (4)
H94A0.16240.28360.15140.051*
H94B0.05530.23900.21550.051*
H94C0.00720.22810.12790.051*
C1010.0546 (2)0.66755 (17)0.17429 (10)0.0294 (4)
H10B0.04420.67820.16250.035*
C1020.1407 (2)0.66938 (19)0.09872 (11)0.0365 (5)
H10C0.14730.59240.06650.044*
H10D0.23910.66250.10740.044*
C1030.0703 (3)0.7966 (2)0.05776 (12)0.0458 (5)
H10E0.13020.79750.00970.055*
H10F0.02460.79920.04500.055*
C1040.0519 (3)0.9177 (2)0.10647 (14)0.0535 (6)
H10G0.14740.92090.11380.064*
H10H0.00030.99810.07990.064*
C1050.0298 (3)0.9160 (2)0.18313 (14)0.0524 (6)
H10I0.12960.92510.17620.063*
H10J0.03280.99210.21500.063*
C1060.0398 (3)0.78842 (19)0.22351 (12)0.0424 (5)
H10K0.01900.78800.27200.051*
H10L0.13580.78410.23540.051*
C1210.4727 (2)0.2644 (2)0.08516 (11)0.0364 (5)
C1220.4324 (3)0.2529 (3)0.00531 (12)0.0564 (7)
H12A0.38140.19010.00490.085*
H12B0.51960.22160.03050.085*
H12C0.37040.33950.00970.085*
C1230.5733 (3)0.1298 (2)0.10623 (13)0.0533 (6)
H12D0.52390.06570.10670.080*
H12E0.60260.13650.15670.080*
H12F0.65830.10060.06880.080*
C1240.5466 (2)0.3668 (3)0.08596 (13)0.0508 (6)
H12G0.48120.45240.07160.076*
H12H0.63330.33880.04970.076*
H12I0.57250.37480.13710.076*
C1410.2187 (2)0.24511 (19)0.42166 (10)0.0301 (4)
H14B0.29480.16570.43870.036*
C1420.1662 (3)0.3472 (3)0.48703 (12)0.0475 (6)
H14C0.24770.37150.50050.057*
H14D0.09360.42780.47010.057*
C1430.1010 (3)0.2985 (4)0.55735 (13)0.0689 (8)
H14E0.17630.22420.57800.083*
H14F0.06440.37040.59670.083*
C1440.0200 (3)0.2532 (3)0.54003 (14)0.0633 (8)
H14G0.05320.21370.58560.076*
H14H0.10160.32990.52650.076*
C1450.0305 (3)0.1524 (3)0.47487 (14)0.0548 (6)
H14I0.05110.12800.46180.066*
H14J0.10430.07180.49090.066*
C1460.0928 (2)0.2046 (2)0.40509 (12)0.0393 (5)
H14K0.01720.28180.38700.047*
H14L0.12510.13550.36400.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0235 (9)0.0283 (9)0.0217 (9)0.0085 (7)0.0061 (7)0.0026 (7)
O20.0259 (7)0.0381 (7)0.0211 (6)0.0123 (6)0.0067 (5)0.0047 (5)
C30.0299 (10)0.0324 (10)0.0202 (9)0.0121 (8)0.0057 (7)0.0033 (7)
C40.0274 (10)0.0302 (10)0.0240 (9)0.0048 (8)0.0046 (7)0.0016 (7)
C50.0303 (10)0.0274 (9)0.0244 (9)0.0038 (8)0.0045 (7)0.0004 (7)
O60.0459 (8)0.0277 (7)0.0457 (8)0.0093 (6)0.0228 (7)0.0025 (6)
C60.0317 (10)0.0274 (9)0.0238 (9)0.0097 (8)0.0053 (7)0.0007 (7)
C70.0232 (9)0.0232 (9)0.0220 (9)0.0063 (7)0.0073 (7)0.0016 (7)
O80.0249 (6)0.0241 (6)0.0235 (6)0.0074 (5)0.0061 (5)0.0045 (5)
C90.0287 (9)0.0226 (9)0.0228 (9)0.0078 (7)0.0065 (7)0.0034 (7)
C100.0303 (10)0.0231 (9)0.0221 (9)0.0080 (7)0.0045 (7)0.0005 (7)
O110.0475 (9)0.0336 (8)0.0523 (9)0.0224 (7)0.0215 (7)0.0071 (6)
C110.0363 (10)0.0302 (10)0.0190 (8)0.0151 (8)0.0066 (7)0.0036 (7)
C120.0305 (10)0.0285 (9)0.0212 (9)0.0081 (8)0.0038 (7)0.0015 (7)
C130.0309 (10)0.0254 (9)0.0195 (8)0.0089 (7)0.0055 (7)0.0001 (7)
C140.0304 (10)0.0227 (9)0.0216 (9)0.0083 (7)0.0059 (7)0.0001 (7)
C310.0345 (10)0.0437 (11)0.0264 (10)0.0188 (9)0.0107 (8)0.0036 (8)
C320.0452 (13)0.0657 (15)0.0294 (11)0.0266 (11)0.0164 (9)0.0093 (10)
C330.0587 (14)0.0477 (13)0.0442 (12)0.0284 (11)0.0227 (11)0.0018 (10)
C340.0352 (12)0.0668 (15)0.0396 (12)0.0257 (11)0.0113 (9)0.0092 (10)
C510.0443 (12)0.0253 (10)0.0358 (11)0.0030 (9)0.0123 (9)0.0012 (8)
C520.0756 (18)0.0315 (12)0.0439 (13)0.0049 (11)0.0168 (12)0.0087 (10)
C530.0597 (15)0.0268 (11)0.0616 (15)0.0160 (10)0.0194 (12)0.0057 (10)
C540.0478 (13)0.0301 (11)0.0455 (12)0.0022 (9)0.0142 (10)0.0012 (9)
C910.0269 (9)0.0264 (9)0.0283 (9)0.0083 (7)0.0071 (7)0.0031 (7)
C920.0293 (10)0.0345 (11)0.0409 (11)0.0069 (8)0.0037 (8)0.0002 (9)
C930.0363 (11)0.0388 (11)0.0372 (11)0.0146 (9)0.0156 (9)0.0075 (9)
C940.0327 (10)0.0306 (10)0.0417 (11)0.0126 (8)0.0116 (8)0.0022 (8)
C1010.0359 (10)0.0232 (9)0.0299 (10)0.0097 (8)0.0095 (8)0.0017 (7)
C1020.0482 (12)0.0303 (10)0.0304 (10)0.0124 (9)0.0068 (9)0.0044 (8)
C1030.0622 (15)0.0373 (12)0.0371 (12)0.0153 (11)0.0099 (10)0.0107 (9)
C1040.0822 (18)0.0292 (11)0.0546 (14)0.0230 (12)0.0200 (13)0.0130 (10)
C1050.0778 (17)0.0242 (11)0.0513 (14)0.0106 (11)0.0145 (12)0.0007 (9)
C1060.0623 (15)0.0276 (10)0.0367 (11)0.0135 (10)0.0097 (10)0.0022 (8)
C1210.0302 (10)0.0487 (12)0.0231 (9)0.0049 (9)0.0021 (8)0.0017 (8)
C1220.0443 (13)0.0872 (19)0.0254 (11)0.0085 (13)0.0012 (9)0.0093 (11)
C1230.0444 (13)0.0581 (15)0.0371 (12)0.0053 (11)0.0043 (10)0.0003 (10)
C1240.0357 (12)0.0749 (17)0.0420 (12)0.0214 (11)0.0031 (10)0.0095 (11)
C1410.0293 (10)0.0344 (10)0.0247 (9)0.0083 (8)0.0046 (7)0.0061 (8)
C1420.0451 (13)0.0714 (16)0.0270 (11)0.0238 (12)0.0041 (9)0.0097 (10)
C1430.0586 (16)0.126 (3)0.0272 (12)0.0413 (17)0.0038 (11)0.0002 (14)
C1440.0480 (14)0.106 (2)0.0372 (13)0.0307 (15)0.0020 (11)0.0178 (14)
C1450.0517 (14)0.0675 (16)0.0544 (15)0.0314 (13)0.0104 (11)0.0281 (13)
C1460.0434 (12)0.0452 (12)0.0351 (11)0.0230 (10)0.0040 (9)0.0064 (9)
Geometric parameters (Å, º) top
C1—O21.406 (2)C92—H92A0.98
C1—C121.518 (2)C92—H92B0.98
C1—C71.540 (2)C92—H92C0.98
C1—C111.554 (3)C93—H93A0.98
O2—C31.481 (2)C93—H93B0.98
C3—C41.506 (3)C93—H93C0.98
C3—C311.555 (3)C94—H94A0.98
C3—C141.557 (3)C94—H94B0.98
C4—C51.332 (3)C94—H94C0.98
C4—H4A0.95C101—C1021.517 (3)
C5—C61.487 (3)C101—C1061.530 (3)
C5—C511.530 (3)C101—H10B1.00
O6—C61.214 (2)C102—C1031.528 (3)
C6—C71.540 (2)C102—H10C0.99
C7—O81.395 (2)C102—H10D0.99
C7—C141.543 (2)C103—C1041.518 (3)
O8—C91.477 (2)C103—H10E0.99
C9—C131.508 (2)C103—H10F0.99
C9—C911.550 (3)C104—C1051.512 (4)
C9—C101.561 (2)C104—H10G0.99
C10—C111.523 (3)C104—H10H0.99
C10—C1011.543 (2)C105—C1061.524 (3)
C10—H10A1.00C105—H10I0.99
O11—C111.200 (2)C105—H10J0.99
C12—C131.332 (3)C106—H10K0.99
C12—C1211.518 (3)C106—H10L0.99
C13—H13A0.95C121—C1231.525 (3)
C14—C1411.552 (2)C121—C1221.527 (3)
C14—H14A1.00C121—C1241.529 (3)
C31—C331.525 (3)C122—H12A0.98
C31—C341.532 (3)C122—H12B0.98
C31—C321.532 (3)C122—H12C0.98
C32—H32A0.98C123—H12D0.98
C32—H32B0.98C123—H12E0.98
C32—H32C0.98C123—H12F0.98
C33—H33A0.98C124—H12G0.98
C33—H33B0.98C124—H12H0.98
C33—H33C0.98C124—H12I0.98
C34—H34A0.98C141—C1421.523 (3)
C34—H34B0.98C141—C1461.525 (3)
C34—H34C0.98C141—H14B1.00
C51—C541.527 (3)C142—C1431.521 (3)
C51—C531.531 (3)C142—H14C0.99
C51—C521.533 (3)C142—H14D0.99
C52—H52A0.98C143—C1441.513 (4)
C52—H52B0.98C143—H14E0.99
C52—H52C0.98C143—H14F0.99
C53—H53A0.98C144—C1451.511 (4)
C53—H53B0.98C144—H14G0.99
C53—H53C0.98C144—H14H0.99
C54—H54A0.98C145—C1461.518 (3)
C54—H54B0.98C145—H14I0.99
C54—H54C0.98C145—H14J0.99
C91—C921.529 (3)C146—H14K0.99
C91—C931.533 (3)C146—H14L0.99
C91—C941.533 (3)
O2—C1—C12120.11 (15)H92A—C92—H92B109.5
O2—C1—C7105.00 (13)C91—C92—H92C109.5
C12—C1—C7108.84 (14)H92A—C92—H92C109.5
O2—C1—C11111.67 (14)H92B—C92—H92C109.5
C12—C1—C11101.94 (14)C91—C93—H93A109.5
C7—C1—C11109.00 (14)C91—C93—H93B109.5
C1—O2—C3108.63 (13)H93A—C93—H93B109.5
O2—C3—C4107.89 (14)C91—C93—H93C109.5
O2—C3—C31105.55 (14)H93A—C93—H93C109.5
C4—C3—C31111.70 (15)H93B—C93—H93C109.5
O2—C3—C14103.33 (13)C91—C94—H94A109.5
C4—C3—C14107.56 (15)C91—C94—H94B109.5
C31—C3—C14119.93 (15)H94A—C94—H94B109.5
C5—C4—C3123.01 (17)C91—C94—H94C109.5
C5—C4—H4A118.5H94A—C94—H94C109.5
C3—C4—H4A118.5H94B—C94—H94C109.5
C4—C5—C6115.96 (17)C102—C101—C106109.93 (16)
C4—C5—C51124.50 (17)C102—C101—C10115.85 (16)
C6—C5—C51119.51 (16)C106—C101—C10111.73 (15)
O6—C6—C5123.10 (17)C102—C101—H10B106.2
O6—C6—C7119.49 (16)C106—C101—H10B106.2
C5—C6—C7117.41 (15)C10—C101—H10B106.2
O8—C7—C1109.61 (13)C101—C102—C103110.64 (17)
O8—C7—C6109.04 (14)C101—C102—H10C109.5
C1—C7—C6111.70 (14)C103—C102—H10C109.5
O8—C7—C14116.75 (14)C101—C102—H10D109.5
C1—C7—C1498.48 (13)C103—C102—H10D109.5
C6—C7—C14110.91 (14)H10C—C102—H10D108.1
C7—O8—C9114.29 (13)C104—C103—C102111.41 (18)
O8—C9—C13110.70 (14)C104—C103—H10E109.3
O8—C9—C91103.62 (13)C102—C103—H10E109.3
C13—C9—C91114.20 (15)C104—C103—H10F109.3
O8—C9—C10101.12 (13)C102—C103—H10F109.3
C13—C9—C10107.75 (14)H10E—C103—H10F108.0
C91—C9—C10118.46 (15)C105—C104—C103111.46 (19)
C11—C10—C101114.83 (15)C105—C104—H10G109.3
C11—C10—C9104.29 (14)C103—C104—H10G109.3
C101—C10—C9120.47 (14)C105—C104—H10H109.3
C11—C10—H10A105.3C103—C104—H10H109.3
C101—C10—H10A105.3H10G—C104—H10H108.0
C9—C10—H10A105.3C104—C105—C106111.3 (2)
O11—C11—C10125.03 (17)C104—C105—H10I109.4
O11—C11—C1120.85 (17)C106—C105—H10I109.4
C10—C11—C1114.07 (15)C104—C105—H10J109.4
C13—C12—C121127.71 (17)C106—C105—H10J109.4
C13—C12—C1108.59 (16)H10I—C105—H10J108.0
C121—C12—C1123.52 (16)C105—C106—C101111.20 (17)
C12—C13—C9119.03 (16)C105—C106—H10K109.4
C12—C13—H13A120.5C101—C106—H10K109.4
C9—C13—H13A120.5C105—C106—H10L109.4
C7—C14—C141117.94 (15)C101—C106—H10L109.4
C7—C14—C396.59 (13)H10K—C106—H10L108.0
C141—C14—C3118.89 (15)C12—C121—C123111.19 (17)
C7—C14—H14A107.5C12—C121—C122110.25 (17)
C141—C14—H14A107.5C123—C121—C122108.66 (19)
C3—C14—H14A107.5C12—C121—C124107.33 (17)
C33—C31—C34108.33 (18)C123—C121—C124110.35 (19)
C33—C31—C32109.38 (18)C122—C121—C124109.04 (19)
C34—C31—C32107.98 (17)C121—C122—H12A109.5
C33—C31—C3110.73 (16)C121—C122—H12B109.5
C34—C31—C3108.43 (16)H12A—C122—H12B109.5
C32—C31—C3111.88 (16)C121—C122—H12C109.5
C31—C32—H32A109.5H12A—C122—H12C109.5
C31—C32—H32B109.5H12B—C122—H12C109.5
H32A—C32—H32B109.5C121—C123—H12D109.5
C31—C32—H32C109.5C121—C123—H12E109.5
H32A—C32—H32C109.5H12D—C123—H12E109.5
H32B—C32—H32C109.5C121—C123—H12F109.5
C31—C33—H33A109.5H12D—C123—H12F109.5
C31—C33—H33B109.5H12E—C123—H12F109.5
H33A—C33—H33B109.5C121—C124—H12G109.5
C31—C33—H33C109.5C121—C124—H12H109.5
H33A—C33—H33C109.5H12G—C124—H12H109.5
H33B—C33—H33C109.5C121—C124—H12I109.5
C31—C34—H34A109.5H12G—C124—H12I109.5
C31—C34—H34B109.5H12H—C124—H12I109.5
H34A—C34—H34B109.5C142—C141—C146107.65 (17)
C31—C34—H34C109.5C142—C141—C14110.37 (16)
H34A—C34—H34C109.5C146—C141—C14113.90 (15)
H34B—C34—H34C109.5C142—C141—H14B108.3
C54—C51—C5110.59 (17)C146—C141—H14B108.3
C54—C51—C53107.64 (18)C14—C141—H14B108.3
C5—C51—C53108.12 (16)C143—C142—C141113.0 (2)
C54—C51—C52108.62 (18)C143—C142—H14C109.0
C5—C51—C52111.77 (17)C141—C142—H14C109.0
C53—C51—C52110.0 (2)C143—C142—H14D109.0
C51—C52—H52A109.5C141—C142—H14D109.0
C51—C52—H52B109.5H14C—C142—H14D107.8
H52A—C52—H52B109.5C144—C143—C142111.9 (2)
C51—C52—H52C109.5C144—C143—H14E109.2
H52A—C52—H52C109.5C142—C143—H14E109.2
H52B—C52—H52C109.5C144—C143—H14F109.2
C51—C53—H53A109.5C142—C143—H14F109.2
C51—C53—H53B109.5H14E—C143—H14F107.9
H53A—C53—H53B109.5C145—C144—C143109.9 (2)
C51—C53—H53C109.5C145—C144—H14G109.7
H53A—C53—H53C109.5C143—C144—H14G109.7
H53B—C53—H53C109.5C145—C144—H14H109.7
C51—C54—H54A109.5C143—C144—H14H109.7
C51—C54—H54B109.5H14G—C144—H14H108.2
H54A—C54—H54B109.5C144—C145—C146111.9 (2)
C51—C54—H54C109.5C144—C145—H14I109.2
H54A—C54—H54C109.5C146—C145—H14I109.2
H54B—C54—H54C109.5C144—C145—H14J109.2
C92—C91—C93109.22 (16)C146—C145—H14J109.2
C92—C91—C94109.50 (16)H14I—C145—H14J107.9
C93—C91—C94106.62 (15)C145—C146—C141111.86 (18)
C92—C91—C9109.98 (15)C145—C146—H14K109.2
C93—C91—C9113.28 (15)C141—C146—H14K109.2
C94—C91—C9108.14 (15)C145—C146—H14L109.2
C91—C92—H92A109.5C141—C146—H14L109.2
C91—C92—H92B109.5H14K—C146—H14L107.9
C12—C1—O2—C3138.81 (16)C6—C7—C14—C366.91 (16)
C7—C1—O2—C315.99 (17)O2—C3—C14—C742.37 (15)
C11—C1—O2—C3102.00 (16)C4—C3—C14—C771.59 (15)
C1—O2—C3—C496.49 (16)C31—C3—C14—C7159.39 (15)
C1—O2—C3—C31143.96 (15)O2—C3—C14—C141169.41 (14)
C1—O2—C3—C1417.23 (17)C4—C3—C14—C14155.4 (2)
O2—C3—C4—C571.2 (2)C31—C3—C14—C14173.6 (2)
C31—C3—C4—C5173.23 (17)O2—C3—C31—C3365.60 (19)
C14—C3—C4—C539.7 (2)C4—C3—C31—C33177.41 (16)
C3—C4—C5—C65.1 (3)C14—C3—C31—C3350.3 (2)
C3—C4—C5—C51172.82 (17)O2—C3—C31—C3453.12 (19)
C4—C5—C6—O6169.67 (18)C4—C3—C31—C3463.9 (2)
C51—C5—C6—O612.3 (3)C14—C3—C31—C34168.99 (16)
C4—C5—C6—C710.9 (2)O2—C3—C31—C32172.10 (16)
C51—C5—C6—C7167.15 (16)C4—C3—C31—C3255.1 (2)
O2—C1—C7—O8165.32 (13)C14—C3—C31—C3272.0 (2)
C12—C1—C7—O864.87 (18)C4—C5—C51—C540.8 (3)
C11—C1—C7—O845.54 (18)C6—C5—C51—C54177.10 (17)
O2—C1—C7—C673.71 (17)C4—C5—C51—C53118.4 (2)
C12—C1—C7—C656.10 (18)C6—C5—C51—C5359.5 (2)
C11—C1—C7—C6166.51 (14)C4—C5—C51—C52120.4 (2)
O2—C1—C7—C1442.89 (16)C6—C5—C51—C5261.8 (2)
C12—C1—C7—C14172.70 (14)O8—C9—C91—C9265.30 (17)
C11—C1—C7—C1476.89 (16)C13—C9—C91—C92174.20 (15)
O6—C6—C7—O820.5 (2)C10—C9—C91—C9245.6 (2)
C5—C6—C7—O8158.92 (15)O8—C9—C91—C93172.17 (14)
O6—C6—C7—C1100.8 (2)C13—C9—C91—C9351.7 (2)
C5—C6—C7—C179.78 (19)C10—C9—C91—C9376.9 (2)
O6—C6—C7—C14150.45 (17)O8—C9—C91—C9454.23 (17)
C5—C6—C7—C1429.0 (2)C13—C9—C91—C9466.27 (19)
C1—C7—O8—C915.95 (18)C10—C9—C91—C94165.14 (15)
C6—C7—O8—C9106.61 (15)C11—C10—C101—C10253.9 (2)
C14—C7—O8—C9126.75 (15)C9—C10—C101—C10272.1 (2)
C7—O8—C9—C1337.80 (18)C11—C10—C101—C10673.0 (2)
C7—O8—C9—C91160.64 (13)C9—C10—C101—C106161.00 (17)
C7—O8—C9—C1076.18 (16)C106—C101—C102—C10357.4 (2)
O8—C9—C10—C1166.42 (15)C10—C101—C102—C103174.74 (17)
C13—C9—C10—C1149.75 (17)C101—C102—C103—C10456.7 (3)
C91—C9—C10—C11178.72 (14)C102—C103—C104—C10554.9 (3)
O8—C9—C10—C101162.83 (15)C103—C104—C105—C10654.3 (3)
C13—C9—C10—C10180.99 (19)C104—C105—C106—C10155.8 (3)
C91—C9—C10—C10150.5 (2)C102—C101—C106—C10557.3 (2)
C101—C10—C11—O1135.4 (2)C10—C101—C106—C105172.67 (18)
C9—C10—C11—O11169.40 (17)C13—C12—C121—C123123.1 (2)
C101—C10—C11—C1141.96 (15)C1—C12—C121—C12362.4 (3)
C9—C10—C11—C17.97 (18)C13—C12—C121—C1222.5 (3)
O2—C1—C11—O1117.9 (2)C1—C12—C121—C122177.04 (19)
C12—C1—C11—O11111.62 (18)C13—C12—C121—C124116.1 (2)
C7—C1—C11—O11133.42 (17)C1—C12—C121—C12458.4 (2)
O2—C1—C11—C10164.65 (13)C7—C14—C141—C142137.53 (17)
C12—C1—C11—C1065.87 (18)C3—C14—C141—C142106.30 (19)
C7—C1—C11—C1049.09 (18)C7—C14—C141—C14616.3 (2)
O2—C1—C12—C13173.75 (15)C3—C14—C141—C146132.48 (18)
C7—C1—C12—C1352.81 (19)C146—C141—C142—C14355.8 (2)
C11—C1—C12—C1362.27 (18)C14—C141—C142—C143179.36 (19)
O2—C1—C12—C12110.8 (3)C141—C142—C143—C14455.9 (3)
C7—C1—C12—C121131.77 (18)C142—C143—C144—C14553.6 (3)
C11—C1—C12—C121113.15 (19)C143—C144—C145—C14655.2 (3)
C121—C12—C13—C9171.40 (17)C144—C145—C146—C14158.5 (3)
C1—C12—C13—C93.8 (2)C142—C141—C146—C14556.7 (2)
O8—C9—C13—C1251.7 (2)C14—C141—C146—C145179.43 (18)
C91—C9—C13—C12168.21 (16)C3—C14—C6—C541.55 (13)
C10—C9—C13—C1258.0 (2)O2—C1—C6—C52.26 (15)
O8—C7—C14—C14164.9 (2)C1—O2—C3—C1417.23 (17)
C1—C7—C14—C141178.01 (15)O8—C7—C12—C139.38 (13)
C6—C7—C14—C14160.8 (2)C12—C13—C10—C110.31 (14)
O8—C7—C14—C3167.38 (14)C10—C11—C7—O81.06 (12)
C1—C7—C14—C350.30 (15)
 

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