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The structure of the title compound, C40H44O8, differs from previously determined structures of triptyceno-crown ether mol­ecules as its longer crown ether chain does not congest a triptycene cavity.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802000302/om6075sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802000302/om6075Isup2.hkl
Contains datablock I

CCDC reference: 180782

Key indicators

  • Single-crystal X-ray study
  • T = 233 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.048
  • wR factor = 0.134
  • Data-to-parameter ratio = 12.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: CAD-4-PC (Enraf-Nonius, 1993); cell refinement: CAD-4-PC; data reduction: XCAD4 (Harms, 1995); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: PLATON (Spek, 2001).

(I) top
Crystal data top
C40H44O8F(000) = 1392
Mr = 652.8Dx = 1.255 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 9.3198 (17) Åθ = 10.1–12.2°
b = 23.416 (2) ŵ = 0.09 mm1
c = 15.838 (3) ÅT = 233 K
β = 91.333 (9)°Plate, colourless
V = 3455.4 (10) Å30.63 × 0.50 × 0.04 mm
Z = 4
Data collection top
Enraf-Nonius CAD-4
diffractometer
Rint = 0.029
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 2.1°
Graphite monochromatorh = 011
ω scansk = 1627
7830 measured reflectionsl = 1818
6061 independent reflections3 standard reflections every 120 min
3227 reflections with I > 2σ(I) intensity decay: 2%
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.134H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.061P)2]
where P = (Fo2 + 2Fc2)/3
6061 reflections(Δ/σ)max = 0.001
487 parametersΔρmax = 0.27 e Å3
51 restraintsΔρmin = 0.28 e Å3
0 constraints
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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*/UeqOcc. (<1)
O10.37625 (17)0.33879 (7)0.93471 (10)0.0460 (6)
O20.35324 (16)0.44710 (7)1.02445 (11)0.0432 (6)
O30.09346 (17)0.47780 (7)1.11586 (11)0.0521 (6)
O40.15915 (17)0.46637 (7)1.22264 (11)0.0503 (7)
O50.27604 (19)0.36083 (8)1.21919 (12)0.0588 (7)
O60.2829 (5)0.20700 (18)1.2127 (3)0.0683 (18)0.670
O70.2302 (14)0.0953 (7)1.1290 (10)0.065 (3)0.670
O80.04470 (17)0.10844 (7)0.97597 (11)0.0491 (6)
C10.2581 (2)0.25965 (9)0.86861 (14)0.0338 (8)
C20.0917 (2)0.16957 (9)0.88582 (14)0.0335 (8)
C30.3200 (2)0.21455 (9)0.92888 (14)0.0342 (8)
C40.2311 (2)0.16699 (9)0.93923 (14)0.0336 (8)
C50.2738 (3)0.12337 (11)0.99269 (16)0.0475 (9)
C60.4060 (3)0.12654 (13)1.03509 (18)0.0619 (11)
C70.4944 (3)0.17296 (13)1.02375 (18)0.0608 (11)
C80.4521 (2)0.21679 (11)0.97091 (16)0.0463 (9)
C90.1084 (2)0.27397 (9)0.90228 (13)0.0329 (8)
C100.0208 (2)0.22618 (10)0.91074 (14)0.0338 (8)
C110.1184 (2)0.23286 (11)0.93884 (15)0.0431 (9)
C120.1665 (3)0.28674 (12)0.95888 (17)0.0538 (10)
C130.0801 (3)0.33350 (11)0.95136 (17)0.0523 (10)
C140.0582 (3)0.32737 (10)0.92256 (15)0.0415 (8)
C150.2276 (2)0.22756 (10)0.78553 (14)0.0350 (8)
C160.1410 (2)0.17933 (10)0.79466 (14)0.0349 (8)
C170.1071 (3)0.14583 (11)0.72545 (15)0.0432 (8)
C180.1578 (3)0.16074 (12)0.64672 (16)0.0520 (10)
C190.2403 (3)0.20888 (12)0.63757 (16)0.0537 (10)
C200.2763 (3)0.24264 (11)0.70678 (16)0.0450 (9)
C210.3529 (3)0.31110 (10)0.85650 (15)0.0436 (9)
C220.4724 (2)0.38521 (10)0.93055 (16)0.0438 (9)
C230.4787 (2)0.41374 (10)1.01457 (17)0.0440 (9)
C240.3470 (3)0.46971 (11)1.10691 (17)0.0476 (9)
C250.2223 (3)0.50943 (11)1.11353 (18)0.0529 (10)
C260.0295 (3)0.51328 (11)1.11440 (18)0.0516 (10)
C270.1588 (3)0.47855 (12)1.13442 (17)0.0527 (10)
C280.2952 (3)0.45759 (11)1.25329 (16)0.0438 (9)
C290.3558 (3)0.40339 (11)1.25328 (16)0.0456 (9)
C300.4905 (3)0.39617 (12)1.28762 (18)0.0565 (10)
C310.5631 (3)0.44256 (15)1.31848 (19)0.0678 (11)
C320.5047 (3)0.49599 (14)1.31690 (19)0.0702 (11)
C330.3686 (3)0.50313 (13)1.28521 (18)0.0590 (11)
C340.3401 (14)0.3036 (5)1.2278 (9)0.050 (3)0.670
C350.2262 (10)0.2626 (3)1.2034 (7)0.065 (3)0.670
C360.1791 (6)0.1658 (2)1.2317 (3)0.0711 (19)0.670
C370.1211 (7)0.1344 (3)1.1594 (5)0.060 (3)0.670
C380.1757 (4)0.05180 (12)1.0711 (2)0.0701 (13)
C390.1582 (3)0.06820 (11)0.98109 (18)0.0598 (10)
C400.0043 (3)0.11774 (10)0.89102 (15)0.0441 (9)
C34A0.302 (3)0.3040 (11)1.219 (2)0.067 (7)0.330
C35A0.1826 (19)0.2696 (5)1.1853 (12)0.049 (5)0.330
C36A0.1056 (11)0.1749 (5)1.1706 (8)0.074 (4)0.330
C37A0.150 (2)0.1140 (6)1.1858 (10)0.094 (7)0.330
O7A0.229 (2)0.0963 (13)1.1122 (19)0.041 (4)0.330
O6A0.2251 (9)0.2120 (4)1.1810 (6)0.062 (3)0.330
H120.260500.291400.978100.0650*
H110.179000.201000.944100.0520*
H170.049900.113100.731500.0520*
H180.135600.137800.599500.0620*
H190.272600.219000.583800.0640*
H200.333300.275400.700300.0540*
H21A0.444900.299100.833600.0520*
H130.114500.369900.965800.0630*
H140.117600.359500.916900.0500*
H50.213800.091601.000500.0570*
H60.435100.096901.071600.0740*
H70.584000.174701.052200.0730*
H80.512800.248300.963300.0560*
H24B0.337400.438501.147600.0570*
H25A0.233000.532501.164900.0640*
H25B0.219400.535301.064900.0640*
H26A0.042100.530701.058400.0620*
H26B0.017300.544001.156000.0620*
H27A0.246000.499601.118200.0630*
H27B0.157800.442801.102300.0630*
H300.532000.359601.289700.0680*
H310.654600.437401.341100.0810*
H320.556200.527501.337000.0840*
H330.326200.539601.285600.0710*
H34A0.424800.299701.190400.0600*0.670
H34B0.368800.296901.286100.0600*0.670
H35A0.199100.269001.144800.0780*0.670
H35B0.140800.267401.240000.0780*0.670
H36A0.220700.138001.270400.0850*0.670
H36B0.099100.184401.261900.0850*0.670
H37A0.095700.161101.114600.0720*0.670
H37B0.034700.113301.177000.0720*0.670
H38A0.082100.038901.093300.0500*
H38B0.240700.018901.072500.0840*
H39A0.136200.034300.947500.0720*
H39B0.247500.085000.958600.0720*
H40A0.090300.123500.855300.0530*
H40B0.046600.084100.870200.0530*
H21B0.307000.337500.816200.0520*
H22A0.439400.412300.887100.0530*
H22B0.568000.371600.915800.0530*
H23A0.485500.384901.059400.0530*
H23B0.563800.438201.018900.0530*
H24A0.436100.490301.120600.0570*
H34C0.388400.296501.184400.0800*0.330
H34D0.320000.291501.276400.0800*0.330
H35C0.158200.283201.128900.0590*0.330
H35D0.097500.273401.222300.0590*0.330
H36C0.028200.185501.210500.0880*0.330
H36D0.069700.178801.113200.0880*0.330
H37C0.065500.089701.194800.1130*0.330
H37D0.209900.111501.235800.1130*0.330
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0457 (10)0.0412 (10)0.0516 (11)0.0180 (8)0.0091 (8)0.0071 (8)
O20.0334 (9)0.0426 (10)0.0537 (12)0.0032 (8)0.0006 (8)0.0028 (8)
O30.0390 (10)0.0427 (10)0.0754 (13)0.0036 (9)0.0166 (9)0.0100 (9)
O40.0347 (10)0.0620 (12)0.0546 (12)0.0006 (8)0.0094 (8)0.0143 (9)
O50.0552 (12)0.0454 (11)0.0761 (14)0.0009 (10)0.0096 (10)0.0033 (10)
O60.072 (3)0.045 (2)0.088 (4)0.002 (2)0.001 (2)0.011 (2)
O70.077 (5)0.046 (4)0.073 (8)0.002 (3)0.029 (4)0.008 (4)
O80.0511 (11)0.0478 (10)0.0491 (12)0.0176 (9)0.0137 (9)0.0043 (8)
C10.0290 (12)0.0331 (13)0.0395 (15)0.0044 (10)0.0068 (10)0.0012 (11)
C20.0329 (13)0.0327 (13)0.0351 (14)0.0036 (11)0.0022 (11)0.0008 (10)
C30.0302 (13)0.0382 (14)0.0343 (14)0.0054 (11)0.0042 (10)0.0048 (11)
C40.0328 (13)0.0331 (13)0.0352 (14)0.0040 (11)0.0060 (11)0.0025 (11)
C50.0509 (16)0.0423 (16)0.0496 (17)0.0045 (13)0.0068 (14)0.0086 (13)
C60.0581 (19)0.070 (2)0.0572 (19)0.0229 (17)0.0044 (15)0.0177 (15)
C70.0410 (16)0.079 (2)0.062 (2)0.0127 (16)0.0087 (14)0.0020 (17)
C80.0305 (14)0.0552 (17)0.0532 (17)0.0017 (12)0.0020 (12)0.0025 (14)
C90.0322 (13)0.0344 (13)0.0319 (14)0.0008 (11)0.0007 (10)0.0027 (10)
C100.0320 (13)0.0388 (14)0.0306 (13)0.0003 (11)0.0010 (10)0.0015 (10)
C110.0306 (13)0.0484 (16)0.0503 (17)0.0025 (12)0.0012 (12)0.0023 (12)
C120.0291 (14)0.0625 (19)0.070 (2)0.0100 (14)0.0073 (13)0.0026 (15)
C130.0460 (16)0.0422 (16)0.069 (2)0.0131 (14)0.0066 (14)0.0014 (14)
C140.0381 (14)0.0370 (14)0.0492 (16)0.0021 (12)0.0004 (12)0.0043 (12)
C150.0330 (13)0.0362 (13)0.0360 (14)0.0024 (11)0.0035 (11)0.0020 (11)
C160.0327 (13)0.0346 (14)0.0375 (15)0.0003 (11)0.0020 (11)0.0008 (11)
C170.0453 (14)0.0424 (14)0.0418 (16)0.0057 (12)0.0018 (12)0.0070 (12)
C180.0600 (17)0.0574 (18)0.0385 (16)0.0020 (15)0.0005 (13)0.0092 (13)
C190.0653 (18)0.0600 (18)0.0364 (16)0.0005 (15)0.0114 (14)0.0022 (14)
C200.0477 (15)0.0426 (15)0.0451 (16)0.0049 (12)0.0113 (13)0.0041 (13)
C210.0415 (14)0.0433 (15)0.0462 (16)0.0061 (12)0.0064 (12)0.0019 (12)
C220.0311 (13)0.0380 (14)0.0625 (18)0.0111 (11)0.0073 (12)0.0024 (13)
C230.0270 (13)0.0413 (15)0.0638 (19)0.0043 (11)0.0004 (12)0.0011 (13)
C240.0413 (15)0.0457 (16)0.0560 (18)0.0037 (12)0.0050 (13)0.0011 (13)
C250.0450 (16)0.0463 (16)0.068 (2)0.0052 (14)0.0121 (14)0.0052 (14)
C260.0469 (15)0.0458 (16)0.0629 (19)0.0092 (13)0.0167 (13)0.0135 (13)
C270.0383 (15)0.0695 (19)0.0507 (18)0.0072 (14)0.0072 (13)0.0069 (14)
C280.0333 (14)0.0506 (17)0.0478 (16)0.0027 (13)0.0082 (12)0.0042 (13)
C290.0430 (15)0.0483 (16)0.0455 (16)0.0000 (14)0.0009 (13)0.0045 (13)
C300.0518 (17)0.0584 (18)0.0596 (19)0.0187 (15)0.0109 (14)0.0075 (15)
C310.0555 (19)0.085 (2)0.064 (2)0.0134 (18)0.0254 (16)0.0118 (18)
C320.0555 (19)0.077 (2)0.079 (2)0.0050 (17)0.0233 (17)0.0232 (17)
C330.0504 (17)0.0569 (19)0.070 (2)0.0066 (15)0.0095 (15)0.0105 (15)
C340.040 (6)0.047 (3)0.064 (5)0.004 (3)0.004 (4)0.004 (3)
C350.069 (6)0.062 (4)0.065 (6)0.002 (3)0.018 (3)0.004 (3)
C360.097 (4)0.055 (3)0.061 (3)0.005 (3)0.007 (3)0.003 (3)
C370.055 (3)0.056 (5)0.069 (5)0.009 (3)0.001 (3)0.001 (4)
C380.082 (2)0.0376 (16)0.093 (3)0.0010 (16)0.0491 (19)0.0011 (16)
C390.0637 (18)0.0431 (16)0.074 (2)0.0194 (14)0.0296 (16)0.0080 (15)
C400.0484 (15)0.0408 (15)0.0435 (16)0.0078 (12)0.0092 (13)0.0011 (12)
C34A0.032 (12)0.052 (8)0.117 (16)0.012 (7)0.002 (8)0.009 (8)
C35A0.075 (11)0.036 (5)0.036 (8)0.007 (5)0.005 (7)0.009 (5)
C36A0.087 (8)0.052 (6)0.080 (8)0.007 (5)0.038 (7)0.011 (6)
C37A0.143 (15)0.057 (7)0.080 (12)0.003 (8)0.037 (10)0.005 (8)
O7A0.031 (6)0.054 (7)0.039 (7)0.002 (5)0.016 (4)0.005 (5)
O6A0.067 (6)0.045 (4)0.074 (7)0.013 (4)0.004 (4)0.010 (4)
Geometric parameters (Å, º) top
O1—C211.411 (3)C34A—C35A1.48 (3)
O1—C221.411 (3)C36—C371.474 (9)
O2—C231.418 (3)C36A—C37A1.506 (19)
O2—C241.412 (3)C38—C391.489 (4)
O3—C251.412 (3)C5—H50.94
O3—C261.415 (3)C6—H60.94
O4—C271.426 (3)C7—H70.94
O4—C281.384 (3)C8—H80.94
O5—C291.362 (3)C11—H110.94
O5—C341.475 (12)C12—H120.94
O5—C34A1.35 (3)C13—H130.94
O6—C351.414 (9)C14—H140.94
O6—C361.394 (7)C17—H170.94
O6A—C35A1.407 (15)C18—H180.94
O6A—C36A1.425 (14)C19—H190.94
O7—C371.443 (16)C20—H200.94
O7—C381.469 (16)C21—H21A0.98
O7A—C381.33 (3)C21—H21B0.98
O7A—C37A1.43 (3)C22—H22A0.98
O8—C391.420 (3)C22—H22B0.98
O8—C401.422 (3)C23—H23A0.98
C1—C31.528 (3)C23—H23B0.98
C1—C91.542 (3)C24—H24A0.98
C1—C151.536 (3)C24—H24B0.98
C1—C211.509 (3)C25—H25A0.98
C2—C101.537 (3)C25—H25B0.98
C2—C161.542 (3)C26—H26A0.98
C2—C41.535 (3)C26—H26B0.98
C2—C401.511 (3)C27—H27A0.98
C3—C81.387 (3)C27—H27B0.98
C3—C41.400 (3)C30—H300.94
C4—C51.379 (3)C31—H310.94
C5—C61.391 (4)C32—H320.94
C6—C71.378 (4)C33—H330.94
C7—C81.376 (4)C34—H34A0.98
C9—C101.394 (3)C34—H34B0.98
C9—C141.376 (3)C34A—H34D0.97
C10—C111.390 (3)C34A—H34C0.98
C11—C121.378 (4)C35—H35B0.98
C12—C131.366 (4)C35—H35A0.98
C13—C141.385 (4)C35A—H35C0.98
C15—C201.383 (3)C35A—H35D0.98
C15—C161.398 (3)C36—H36B0.98
C16—C171.379 (3)C36—H36A0.98
C17—C181.388 (4)C36A—H36D0.98
C18—C191.374 (4)C36A—H36C0.98
C19—C201.386 (4)C37—H37A0.98
C22—C231.489 (4)C37—H37B0.98
C24—C251.494 (4)C37A—H37C0.98
C26—C271.494 (4)C37A—H37D0.98
C28—C291.389 (4)C38—H38B0.98
C28—C331.370 (4)C38—H38A0.98
C29—C301.390 (4)C39—H39A0.98
C30—C311.376 (4)C39—H39B0.98
C31—C321.365 (5)C40—H40A0.98
C32—C331.385 (4)C40—H40B0.98
C34—C351.489 (15)
C21—O1—C22113.47 (18)C20—C19—H19120
C23—O2—C24111.13 (19)C15—C20—H20120
C25—O3—C26112.36 (19)C19—C20—H20120
C27—O4—C28113.36 (19)O1—C21—H21A110
C29—O5—C34113.7 (5)O1—C21—H21B110
C29—O5—C34A128.4 (12)C1—C21—H21A110
C35—O6—C36113.6 (5)C1—C21—H21B110
C35A—O6A—C36A111.7 (10)H21A—C21—H21B108
C37—O7—C38113.4 (9)O1—C22—H22A110
C37A—O7A—C38115.8 (18)O1—C22—H22B110
C39—O8—C40111.68 (19)C23—C22—H22A110
C3—C1—C9105.41 (17)C23—C22—H22B110
C9—C1—C15104.58 (15)H22A—C22—H22B108
C3—C1—C15104.88 (17)O2—C23—H23A110
C3—C1—C21114.69 (17)O2—C23—H23B110
C15—C1—C21112.27 (18)C22—C23—H23A110
C9—C1—C21114.05 (18)C22—C23—H23B110
C4—C2—C40115.66 (18)H23A—C23—H23B108
C10—C2—C16104.59 (17)O2—C24—H24A110
C10—C2—C40114.84 (17)O2—C24—H24B110
C16—C2—C40111.08 (18)C25—C24—H24A110
C4—C2—C10104.83 (17)C25—C24—H24B110
C4—C2—C16104.77 (15)H24A—C24—H24B108
C1—C3—C8126.29 (19)O3—C25—H25A110
C1—C3—C4114.03 (17)O3—C25—H25B110
C4—C3—C8119.7 (2)C24—C25—H25A110
C2—C4—C5126.6 (2)C24—C25—H25B110
C3—C4—C5119.9 (2)H25A—C25—H25B108
C2—C4—C3113.57 (18)O3—C26—H26A110
C4—C5—C6119.8 (2)O3—C26—H26B110
C5—C6—C7120.3 (3)C27—C26—H26A110
C6—C7—C8120.3 (3)C27—C26—H26B110
C3—C8—C7120.1 (2)H26A—C26—H26B108
C10—C9—C14120.3 (2)O4—C27—H27A110
C1—C9—C14126.4 (2)O4—C27—H27B110
C1—C9—C10113.29 (18)C26—C27—H27A110
C2—C10—C9114.31 (17)C26—C27—H27B110
C2—C10—C11126.1 (2)H27A—C27—H27B108
C9—C10—C11119.6 (2)C29—C30—H30120
C10—C11—C12119.2 (2)C31—C30—H30120
C11—C12—C13121.2 (2)C30—C31—H31119
C12—C13—C14120.1 (2)C32—C31—H31119
C9—C14—C13119.7 (2)C31—C32—H32120
C1—C15—C16113.73 (19)C33—C32—H32120
C1—C15—C20126.1 (2)C28—C33—H33120
C16—C15—C20120.1 (2)C32—C33—H33120
C2—C16—C15113.70 (19)O5—C34—H34A111
C15—C16—C17120.0 (2)O5—C34—H34B111
C2—C16—C17126.3 (2)C35—C34—H34A111
C16—C17—C18119.6 (2)C35—C34—H34B111
C17—C18—C19120.3 (2)H34A—C34—H34B109
C18—C19—C20120.7 (2)C35A—C34A—H34C108
C15—C20—C19119.3 (2)O5—C34A—H34C109
O1—C21—C1109.53 (19)O5—C34A—H34D109
O1—C22—C23108.41 (19)C35A—C34A—H34D109
O2—C23—C22109.29 (18)H34C—C34A—H34D108
O2—C24—C25110.3 (2)O6—C35—H35A110
O3—C25—C24109.8 (2)H35A—C35—H35B109
O3—C26—C27109.5 (2)O6—C35—H35B110
O4—C27—C26109.7 (2)C34—C35—H35A110
C29—C28—C33120.3 (3)C34—C35—H35B110
O4—C28—C29120.8 (2)O6A—C35A—H35D110
O4—C28—C33118.9 (2)C34A—C35A—H35C110
C28—C29—C30118.8 (2)C34A—C35A—H35D110
O5—C29—C30124.9 (2)O6A—C35A—H35C110
O5—C29—C28116.3 (2)H35C—C35A—H35D108
C29—C30—C31119.9 (3)O6—C36—H36B108
C30—C31—C32121.2 (3)C37—C36—H36A108
C31—C32—C33119.1 (3)O6—C36—H36A108
C28—C33—C32120.6 (3)H36A—C36—H36B107
O5—C34—C35105.6 (9)C37—C36—H36B108
O5—C34A—C35A114 (2)O6A—C36A—H36D110
O6—C35—C34107.2 (8)C37A—C36A—H36C110
O6A—C35A—C34A109.0 (15)H36C—C36A—H36D108
O6—C36—C37116.3 (5)C37A—C36A—H36D110
O6A—C36A—C37A109.9 (10)O6A—C36A—H36C110
O7—C37—C36107.9 (8)H37A—C37—H37B109
O7A—C37A—C36A106.5 (16)O7—C37—H37A110
O7—C38—C39117.8 (7)O7—C37—H37B110
O7A—C38—C39108.5 (13)C36—C37—H37A110
O8—C39—C38108.9 (2)C36—C37—H37B110
O8—C40—C2110.16 (19)O7A—C37A—H37C110
C4—C5—H5120C36A—C37A—H37D110
C6—C5—H5120O7A—C37A—H37D110
C5—C6—H6120C36A—C37A—H37C111
C7—C6—H6120H37C—C37A—H37D109
C6—C7—H7120O7—C38—H38A108
C8—C7—H7120O7A—C38—H38B111
C3—C8—H8120O7A—C38—H38A114
C7—C8—H8120C39—C38—H38A108
C10—C11—H11120C39—C38—H38B108
C12—C11—H11120O7—C38—H38B108
C11—C12—H12119H38A—C38—H38B107
C13—C12—H12119O8—C39—H39B110
C12—C13—H13120C38—C39—H39A110
C14—C13—H13120O8—C39—H39A110
C9—C14—H14120H39A—C39—H39B108
C13—C14—H14120C38—C39—H39B110
C16—C17—H17120H40A—C40—H40B108
C18—C17—H17120C2—C40—H40B110
C17—C18—H18120O8—C40—H40A110
C19—C18—H18120O8—C40—H40B110
C18—C19—H19120C2—C40—H40A110
C22—O1—C21—C1175.73 (17)C4—C2—C16—C1555.8 (2)
C21—O1—C22—C23175.31 (18)C40—C2—C16—C15178.60 (19)
C24—O2—C23—C22173.31 (19)C40—C2—C16—C171.2 (3)
C23—O2—C24—C25174.2 (2)C10—C2—C16—C17125.6 (2)
C26—O3—C25—C24174.6 (2)C4—C2—C40—O858.9 (3)
C25—O3—C26—C27168.7 (2)C1—C3—C4—C21.5 (3)
C28—O4—C27—C26153.3 (2)C1—C3—C4—C5179.4 (2)
C27—O4—C28—C2989.3 (3)C4—C3—C8—C71.2 (4)
C27—O4—C28—C3391.9 (3)C8—C3—C4—C2177.5 (2)
C34—O5—C29—C28174.9 (6)C8—C3—C4—C51.6 (3)
C34—O5—C29—C304.8 (7)C1—C3—C8—C7179.9 (2)
C29—O5—C34—C35168.9 (7)C2—C4—C5—C6178.1 (2)
C36—O6—C35—C34151.2 (8)C3—C4—C5—C60.9 (4)
C35—O6—C36—C3793.9 (7)C4—C5—C6—C70.1 (4)
C38—O7—C37—C36165.9 (8)C5—C6—C7—C80.5 (4)
C37—O7—C38—C3981.4 (11)C6—C7—C8—C30.1 (4)
C40—O8—C39—C38168.9 (2)C1—C9—C14—C13179.3 (2)
C39—O8—C40—C2167.38 (19)C1—C9—C10—C20.6 (3)
C3—C1—C15—C1654.3 (2)C10—C9—C14—C130.1 (3)
C21—C1—C9—C10178.22 (19)C14—C9—C10—C110.8 (3)
C21—C1—C9—C141.2 (3)C1—C9—C10—C11178.7 (2)
C9—C1—C3—C453.9 (2)C14—C9—C10—C2179.9 (2)
C9—C1—C3—C8127.1 (2)C9—C10—C11—C120.8 (3)
C15—C1—C3—C456.2 (2)C2—C10—C11—C12180.0 (2)
C15—C1—C3—C8122.8 (2)C10—C11—C12—C130.2 (4)
C21—C1—C3—C4179.77 (19)C11—C12—C13—C140.5 (4)
C21—C1—C3—C80.8 (3)C12—C13—C14—C90.5 (4)
C3—C1—C9—C1055.1 (2)C1—C15—C16—C17178.8 (2)
C3—C1—C9—C14125.5 (2)C20—C15—C16—C2178.1 (2)
C15—C1—C9—C1055.2 (2)C20—C15—C16—C171.7 (3)
C15—C1—C9—C14124.2 (2)C1—C15—C16—C21.4 (2)
C21—C1—C15—C201.1 (3)C1—C15—C20—C19179.5 (2)
C3—C1—C21—O160.7 (3)C16—C15—C20—C191.1 (4)
C9—C1—C21—O161.0 (2)C2—C16—C17—C18178.9 (2)
C3—C1—C15—C20126.2 (2)C15—C16—C17—C180.9 (4)
C9—C1—C15—C1656.4 (2)C16—C17—C18—C190.6 (4)
C9—C1—C15—C20123.1 (2)C17—C18—C19—C201.2 (4)
C21—C1—C15—C16179.47 (19)C18—C19—C20—C150.3 (4)
C15—C1—C21—O1179.71 (17)O1—C22—C23—O276.4 (2)
C4—C2—C10—C954.5 (2)O2—C24—C25—O374.4 (3)
C4—C2—C10—C11126.2 (2)O3—C26—C27—O475.3 (3)
C40—C2—C4—C52.3 (3)O4—C28—C33—C32179.6 (2)
C10—C2—C4—C355.7 (2)C33—C28—C29—O5179.1 (2)
C10—C2—C4—C5125.3 (2)C33—C28—C29—C301.2 (4)
C16—C2—C4—C354.1 (2)O4—C28—C29—O52.1 (4)
C16—C2—C4—C5124.9 (2)O4—C28—C29—C30177.6 (2)
C40—C2—C4—C3176.76 (19)C29—C28—C33—C320.8 (4)
C10—C2—C40—O863.5 (3)O5—C29—C30—C31178.4 (3)
C16—C2—C40—O8178.11 (17)C28—C29—C30—C312.0 (4)
C4—C2—C16—C17124.4 (2)C29—C30—C31—C320.7 (4)
C10—C2—C16—C1554.2 (2)C30—C31—C32—C331.4 (5)
C16—C2—C10—C955.4 (2)C31—C32—C33—C282.1 (4)
C16—C2—C10—C11123.8 (2)O5—C34—C35—O6178.7 (8)
C40—C2—C10—C9177.42 (19)O6—C36—C37—O773.0 (9)
C40—C2—C10—C111.8 (3)O7—C38—C39—O868.5 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H5···O80.942.462.994 (3)116
C8—H8···O10.942.512.995 (3)113
C11—H11···O80.942.553.047 (3)114
C14—H14···O10.942.472.978 (3)114
C37—H37A···O80.982.573.068 (8)111
 

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