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The structure of the title compound, C_{58}H_{48}O_6, is an important example for the functionalization of the upper rim of calix­[4]­arene mol­ecules. The mol­ecule adopts a pinched cone conformation, placing the formyl groups away from each other.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804013595/lh6225sup1.cif
Contains datablocks I, publication_text, 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804013595/lh6225Isup2.hkl
Contains datablock I

CCDC reference: 245289

Key indicators

  • Single-crystal X-ray study
  • T = 198 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.053
  • wR factor = 0.160
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 Perc. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.85 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C32 - C33 .. 5.72 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C56 - C57 .. 5.59 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C31 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C48 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C32 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C46 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C53 PLAT410_ALERT_2_C Short Intra H...H Contact H28B .. H31B .. 1.96 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 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 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: SMART (Bruker, 1997–1999); cell refinement: SMART; data reduction: SAINT (Bruker, 1997–1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997b); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997b); molecular graphics: PLATON (Spek, 2004); software used to prepare material for publication: SHELXTL (Sheldrick, 1997a).

5,11-bis(formyl)-25,26,27,28-tetra-benzoxycalix[4]arene top
Crystal data top
C58H48O6F(000) = 3552
Mr = 840.96Dx = 1.233 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 14515 reflections
a = 18.1209 (13) Åθ = 2.1–25.0°
b = 19.8137 (14) ŵ = 0.08 mm1
c = 25.2396 (17) ÅT = 198 K
V = 9062.1 (11) Å3Irregular, colourless
Z = 80.4 × 0.4 × 0.3 mm
Data collection top
Bruker SMART 1000/P4
diffractometer
10340 independent reflections
Radiation source: fine-focus sealed tube5000 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.067
ω and φ scansθmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2321
Tmin = 0.88, Tmax = 0.98k = 2425
60976 measured reflectionsl = 3232
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) = 0.160H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0729P)2]
where P = (Fo2 + 2Fc2)/3
10340 reflections(Δ/σ)max < 0.001
577 parametersΔρmax = 0.36 e Å3
0 restraintsΔρmin = 0.23 e Å3
Special details top

Experimental. Crystal decay was monitored by repeating the initial 50 frames at the end of the data collection and analyzing duplicate reflections.

1H NMR spectra (300.15 MHz) were acquired on a Bruker AC-300 spectrometer using the solvent as chemical shift standard. Electronic ionization mass spectra were acquired on a VG Instruments ZAB-IF spectrometer at a potential of 70 eV.

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
C10.12535 (12)0.14430 (11)0.71632 (8)0.0404 (5)
C20.19778 (12)0.12053 (10)0.72030 (7)0.0383 (5)
C30.24536 (12)0.14107 (10)0.76145 (7)0.0381 (5)
C40.21628 (12)0.18011 (10)0.80181 (8)0.0391 (5)
H40.24710.19390.83030.047*
C50.14216 (12)0.19958 (10)0.80125 (8)0.0393 (5)
C60.09877 (12)0.18285 (11)0.75787 (8)0.0418 (5)
H60.04920.19840.75670.050*
C70.32683 (12)0.12645 (11)0.75670 (8)0.0437 (5)
H7A0.33450.07810.74840.052*
H7B0.35180.13640.79070.052*
C80.35951 (11)0.16999 (11)0.71287 (8)0.0394 (5)
C90.39857 (11)0.14196 (10)0.67020 (8)0.0375 (5)
C100.42125 (11)0.18074 (11)0.62711 (8)0.0396 (5)
C110.40396 (12)0.24937 (12)0.62761 (9)0.0474 (6)
H110.41720.27660.59810.057*
C120.36814 (13)0.27841 (12)0.66991 (10)0.0534 (6)
H120.35890.32560.67010.064*
C130.34581 (12)0.23917 (11)0.71180 (9)0.0480 (6)
H130.32050.25960.74060.058*
C140.45963 (12)0.15039 (12)0.57919 (8)0.0456 (6)
H14A0.50900.17100.57490.055*
H14B0.46620.10120.58450.055*
C150.41395 (12)0.16295 (11)0.52992 (8)0.0402 (5)
C160.34327 (12)0.13594 (10)0.52456 (7)0.0390 (5)
C170.29328 (12)0.15824 (11)0.48572 (7)0.0397 (5)
C180.31869 (12)0.20448 (11)0.44881 (8)0.0433 (5)
H180.28640.21990.42180.052*
C190.39053 (12)0.22878 (11)0.45062 (8)0.0421 (5)
C200.43687 (12)0.20878 (11)0.49136 (8)0.0432 (5)
H200.48540.22670.49310.052*
C210.21360 (12)0.13619 (12)0.48794 (8)0.0452 (6)
H21A0.21110.08680.49350.054*
H21B0.18910.14680.45390.054*
C220.17393 (12)0.17203 (11)0.53276 (8)0.0416 (5)
C230.14164 (11)0.13670 (11)0.57523 (8)0.0392 (5)
C240.11286 (11)0.17062 (12)0.61924 (8)0.0423 (5)
C250.11551 (12)0.24040 (13)0.61963 (9)0.0518 (6)
H250.09790.26420.64980.062*
C260.14336 (13)0.27641 (13)0.57695 (10)0.0578 (7)
H260.14230.32430.57700.069*
C270.17258 (13)0.24170 (13)0.53455 (9)0.0522 (6)
H270.19240.26650.50560.063*
C280.07982 (12)0.13327 (12)0.66663 (8)0.0454 (6)
H28A0.02880.14940.67280.054*
H28B0.07750.08440.65870.054*
C290.11020 (14)0.23900 (12)0.84468 (10)0.0511 (6)
H290.06000.25200.84120.061*
O290.14175 (10)0.25651 (9)0.88449 (7)0.0661 (5)
C300.41828 (14)0.27670 (12)0.41142 (10)0.0557 (6)
H300.46780.29150.41550.067*
O300.38428 (11)0.29928 (10)0.37443 (7)0.0761 (6)
C310.20064 (17)0.01175 (12)0.67869 (9)0.0643 (7)
H31A0.21550.00790.64420.077*
H31B0.14600.01270.67960.077*
O310.22764 (8)0.08096 (8)0.68124 (5)0.0486 (4)
C320.22718 (13)0.03360 (11)0.72177 (8)0.0454 (6)
C330.19304 (14)0.03389 (13)0.77070 (10)0.0602 (7)
H330.15510.00210.77780.072*
C340.21298 (17)0.07943 (15)0.80944 (11)0.0687 (8)
H340.18970.07800.84310.082*
C350.26585 (17)0.12629 (14)0.79954 (12)0.0679 (8)
H350.27800.15890.82570.081*
C360.30102 (17)0.12638 (14)0.75252 (14)0.0787 (9)
H360.33880.15860.74590.094*
C370.28247 (16)0.07979 (14)0.71360 (11)0.0683 (8)
H370.30840.07990.68090.082*
C380.47791 (12)0.05703 (11)0.70093 (9)0.0471 (6)
H38A0.47070.07190.73800.056*
H38B0.52110.08130.68630.056*
O380.41352 (7)0.07286 (7)0.67031 (5)0.0393 (4)
C390.49172 (12)0.01724 (11)0.69951 (9)0.0433 (5)
C400.49438 (13)0.05461 (13)0.74579 (10)0.0570 (6)
H400.48430.03320.77870.068*
C410.51130 (16)0.12192 (15)0.74488 (13)0.0758 (8)
H410.51380.14650.77710.091*
C420.52457 (16)0.15386 (15)0.69815 (14)0.0773 (8)
H420.53670.20050.69780.093*
C430.52032 (17)0.11826 (15)0.65145 (12)0.0739 (8)
H430.52830.14040.61860.089*
C440.50432 (14)0.04994 (13)0.65256 (10)0.0594 (7)
H440.50210.02540.62030.071*
C450.35197 (15)0.02260 (12)0.55730 (10)0.0612 (7)
H45A0.34630.00070.59180.073*
H45B0.40540.02790.55040.073*
O450.31817 (9)0.08933 (8)0.56087 (5)0.0485 (4)
C460.31909 (14)0.02038 (12)0.51475 (9)0.0528 (6)
C470.3461 (2)0.01946 (16)0.46359 (12)0.0887 (10)
H470.38620.00940.45500.106*
C480.3153 (3)0.0601 (2)0.42455 (13)0.1067 (13)
H480.33380.05850.38930.128*
C490.2583 (2)0.10262 (18)0.43704 (14)0.0928 (11)
H490.23780.13090.41040.111*
C500.23087 (17)0.10472 (14)0.48683 (13)0.0767 (9)
H500.19110.13410.49530.092*
C510.26147 (15)0.06351 (13)0.52530 (10)0.0621 (7)
H510.24200.06510.56020.075*
C520.09104 (14)0.03615 (12)0.53682 (8)0.0543 (7)
H52A0.11830.00230.51560.065*
H52B0.07170.07100.51240.065*
O520.14037 (8)0.06708 (7)0.57492 (5)0.0463 (4)
C530.02796 (12)0.00261 (12)0.56532 (8)0.0441 (6)
C540.03062 (14)0.06576 (13)0.57469 (10)0.0610 (7)
H540.07290.09040.56370.073*
C550.02570 (18)0.09923 (17)0.59937 (13)0.0856 (10)
H550.02360.14680.60410.103*
C560.08439 (18)0.0637 (2)0.61691 (11)0.0821 (10)
H560.12300.08670.63480.099*
C570.09000 (17)0.0051 (2)0.60969 (12)0.0844 (10)
H570.13140.02950.62270.101*
C580.03214 (16)0.03838 (15)0.58225 (11)0.0678 (8)
H580.03510.08550.57570.081*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0427 (13)0.0409 (13)0.0376 (11)0.0092 (10)0.0012 (10)0.0047 (10)
C20.0468 (14)0.0356 (12)0.0326 (11)0.0011 (10)0.0007 (9)0.0010 (9)
C30.0455 (13)0.0346 (12)0.0342 (11)0.0007 (10)0.0026 (9)0.0017 (9)
C40.0454 (14)0.0388 (13)0.0332 (11)0.0035 (10)0.0020 (9)0.0023 (9)
C50.0447 (14)0.0357 (12)0.0374 (11)0.0060 (10)0.0069 (10)0.0039 (10)
C60.0355 (12)0.0433 (14)0.0467 (12)0.0050 (10)0.0036 (10)0.0104 (10)
C70.0484 (14)0.0489 (14)0.0336 (11)0.0085 (11)0.0082 (10)0.0078 (10)
C80.0341 (12)0.0427 (13)0.0414 (11)0.0019 (10)0.0097 (9)0.0084 (10)
C90.0359 (12)0.0361 (13)0.0405 (12)0.0004 (10)0.0108 (9)0.0075 (10)
C100.0325 (12)0.0423 (13)0.0438 (12)0.0041 (10)0.0085 (9)0.0046 (10)
C110.0431 (14)0.0426 (14)0.0564 (14)0.0029 (11)0.0031 (11)0.0024 (11)
C120.0554 (16)0.0366 (14)0.0683 (16)0.0011 (11)0.0027 (13)0.0050 (12)
C130.0485 (14)0.0425 (15)0.0531 (14)0.0031 (11)0.0033 (11)0.0132 (11)
C140.0391 (13)0.0484 (14)0.0494 (13)0.0022 (11)0.0016 (10)0.0041 (11)
C150.0402 (13)0.0412 (13)0.0391 (11)0.0024 (10)0.0003 (9)0.0041 (10)
C160.0476 (14)0.0369 (12)0.0324 (11)0.0067 (10)0.0031 (9)0.0010 (9)
C170.0465 (13)0.0401 (13)0.0325 (11)0.0096 (10)0.0005 (9)0.0019 (10)
C180.0477 (14)0.0446 (14)0.0376 (11)0.0010 (11)0.0022 (10)0.0012 (10)
C190.0455 (14)0.0392 (13)0.0418 (12)0.0005 (11)0.0118 (10)0.0021 (10)
C200.0395 (13)0.0413 (13)0.0488 (13)0.0028 (10)0.0094 (10)0.0055 (11)
C210.0462 (14)0.0505 (14)0.0387 (11)0.0141 (11)0.0076 (10)0.0048 (10)
C220.0370 (12)0.0475 (14)0.0402 (12)0.0101 (11)0.0085 (9)0.0085 (10)
C230.0342 (12)0.0442 (14)0.0391 (12)0.0092 (10)0.0114 (9)0.0082 (10)
C240.0314 (12)0.0527 (15)0.0428 (12)0.0076 (10)0.0062 (9)0.0093 (11)
C250.0427 (14)0.0548 (17)0.0579 (15)0.0001 (12)0.0044 (11)0.0022 (12)
C260.0561 (16)0.0431 (15)0.0742 (17)0.0024 (12)0.0064 (13)0.0125 (13)
C270.0510 (15)0.0533 (16)0.0522 (14)0.0060 (12)0.0042 (12)0.0144 (12)
C280.0371 (13)0.0570 (15)0.0420 (12)0.0086 (11)0.0047 (10)0.0075 (11)
C290.0504 (15)0.0503 (15)0.0527 (14)0.0043 (12)0.0106 (12)0.0001 (12)
O290.0767 (13)0.0675 (13)0.0541 (10)0.0026 (10)0.0094 (9)0.0126 (9)
C300.0499 (16)0.0524 (16)0.0647 (16)0.0034 (12)0.0155 (13)0.0101 (13)
O300.0742 (13)0.0812 (14)0.0728 (12)0.0039 (11)0.0104 (10)0.0313 (11)
C310.098 (2)0.0419 (15)0.0528 (14)0.0060 (14)0.0262 (14)0.0112 (12)
O310.0619 (11)0.0455 (10)0.0385 (8)0.0051 (8)0.0078 (7)0.0062 (7)
C320.0517 (15)0.0403 (13)0.0441 (13)0.0025 (11)0.0098 (11)0.0032 (10)
C330.0511 (16)0.0608 (17)0.0688 (17)0.0099 (13)0.0010 (13)0.0002 (14)
C340.077 (2)0.0676 (19)0.0611 (17)0.0085 (17)0.0007 (15)0.0074 (15)
C350.069 (2)0.0555 (18)0.079 (2)0.0095 (15)0.0217 (16)0.0170 (15)
C360.0649 (19)0.0579 (19)0.113 (2)0.0219 (15)0.0036 (18)0.0170 (18)
C370.076 (2)0.0588 (18)0.0695 (17)0.0138 (15)0.0177 (14)0.0009 (14)
C380.0404 (13)0.0485 (14)0.0523 (13)0.0069 (11)0.0121 (10)0.0097 (11)
O380.0387 (8)0.0376 (9)0.0416 (8)0.0044 (7)0.0104 (6)0.0073 (6)
C390.0383 (13)0.0433 (14)0.0481 (13)0.0053 (10)0.0085 (10)0.0049 (11)
C400.0536 (16)0.0610 (17)0.0563 (15)0.0056 (13)0.0009 (12)0.0053 (13)
C410.076 (2)0.064 (2)0.088 (2)0.0033 (16)0.0081 (17)0.0254 (18)
C420.068 (2)0.0484 (17)0.116 (3)0.0100 (15)0.0113 (18)0.0000 (19)
C430.084 (2)0.0627 (19)0.0746 (19)0.0194 (16)0.0066 (16)0.0204 (16)
C440.0737 (19)0.0489 (16)0.0554 (15)0.0175 (13)0.0102 (13)0.0045 (12)
C450.0768 (19)0.0448 (15)0.0620 (15)0.0121 (14)0.0210 (14)0.0084 (12)
O450.0616 (10)0.0441 (10)0.0398 (8)0.0140 (8)0.0063 (7)0.0066 (7)
C460.0667 (17)0.0404 (14)0.0513 (14)0.0019 (13)0.0131 (12)0.0061 (11)
C470.121 (3)0.075 (2)0.071 (2)0.011 (2)0.0152 (18)0.0011 (17)
C480.173 (4)0.093 (3)0.0547 (19)0.011 (3)0.009 (2)0.0170 (19)
C490.123 (3)0.077 (2)0.079 (2)0.015 (2)0.028 (2)0.0315 (19)
C500.076 (2)0.067 (2)0.087 (2)0.0019 (16)0.0095 (17)0.0323 (17)
C510.0699 (19)0.0556 (17)0.0608 (16)0.0034 (14)0.0054 (13)0.0121 (13)
C520.0632 (17)0.0603 (16)0.0393 (12)0.0296 (13)0.0124 (11)0.0039 (11)
O520.0549 (10)0.0454 (10)0.0387 (8)0.0202 (8)0.0161 (7)0.0043 (7)
C530.0455 (14)0.0502 (15)0.0368 (11)0.0123 (12)0.0136 (10)0.0008 (10)
C540.0506 (16)0.0590 (17)0.0735 (17)0.0101 (13)0.0084 (13)0.0212 (14)
C550.071 (2)0.085 (2)0.100 (2)0.0185 (19)0.0090 (19)0.0452 (19)
C560.060 (2)0.130 (3)0.0564 (17)0.025 (2)0.0014 (14)0.015 (2)
C570.0464 (18)0.138 (3)0.0686 (19)0.008 (2)0.0082 (14)0.042 (2)
C580.0595 (19)0.0681 (19)0.0759 (18)0.0007 (15)0.0199 (15)0.0220 (15)
Geometric parameters (Å, º) top
C1—C61.384 (3)C31—O311.457 (3)
C1—C21.398 (3)C31—C321.490 (3)
C1—C281.517 (3)C31—H31A0.9900
C2—O311.371 (2)C31—H31B0.9900
C2—C31.410 (3)C32—C371.372 (3)
C3—C41.383 (3)C32—C331.381 (3)
C3—C71.509 (3)C33—C341.379 (4)
C4—C51.397 (3)C33—H330.9500
C4—H40.9500C34—C351.357 (4)
C5—C61.388 (3)C34—H340.9500
C5—C291.465 (3)C35—C361.347 (4)
C6—H60.9500C35—H350.9500
C7—C81.523 (3)C36—C371.390 (4)
C7—H7A0.9900C36—H360.9500
C7—H7B0.9900C37—H370.9500
C8—C131.393 (3)C38—O381.434 (2)
C8—C91.403 (3)C38—C391.493 (3)
C9—C101.394 (3)C38—H38A0.9900
C9—O381.396 (2)C38—H38B0.9900
C10—C111.395 (3)C39—C441.370 (3)
C10—C141.519 (3)C39—C401.384 (3)
C11—C121.376 (3)C40—C411.369 (4)
C11—H110.9500C40—H400.9500
C12—C131.373 (3)C41—C421.360 (4)
C12—H120.9500C41—H410.9500
C13—H130.9500C42—C431.376 (4)
C14—C151.515 (3)C42—H420.9500
C14—H14A0.9900C43—C441.385 (3)
C14—H14B0.9900C43—H430.9500
C15—C201.394 (3)C44—H440.9500
C15—C161.395 (3)C45—O451.460 (3)
C16—O451.378 (2)C45—C461.495 (3)
C16—C171.406 (3)C45—H45A0.9900
C17—C181.385 (3)C45—H45B0.9900
C17—C211.509 (3)C46—C511.375 (3)
C18—C191.389 (3)C46—C471.381 (4)
C18—H180.9500C47—C481.389 (5)
C19—C201.385 (3)C47—H470.9500
C19—C301.461 (3)C48—C491.370 (5)
C20—H200.9500C48—H480.9500
C21—C221.517 (3)C49—C501.352 (4)
C21—H21A0.9900C49—H490.9500
C21—H21B0.9900C50—C511.385 (3)
C22—C271.381 (3)C50—H500.9500
C22—C231.408 (3)C51—H510.9500
C23—O521.380 (2)C52—O521.449 (2)
C23—C241.399 (3)C52—C531.505 (3)
C24—C251.383 (3)C52—H52A0.9900
C24—C281.529 (3)C52—H52B0.9900
C25—C261.387 (3)C53—C581.368 (3)
C25—H250.9500C53—C541.376 (3)
C26—C271.378 (3)C54—C551.367 (4)
C26—H260.9500C54—H540.9500
C27—H270.9500C55—C561.350 (4)
C28—H28A0.9900C55—H550.9500
C28—H28B0.9900C56—C571.378 (5)
C29—O291.207 (3)C56—H560.9500
C29—H290.9500C57—C581.419 (4)
C30—O301.205 (3)C57—H570.9500
C30—H300.9500C58—H580.9500
C6—C1—C2117.28 (19)C19—C30—H30116.9
C6—C1—C28121.1 (2)O31—C31—C32115.26 (19)
C2—C1—C28121.42 (19)O31—C31—H31A108.5
O31—C2—C1120.77 (18)C32—C31—H31A108.5
O31—C2—C3116.96 (19)O31—C31—H31B108.5
C1—C2—C3121.98 (19)C32—C31—H31B108.5
C4—C3—C2118.1 (2)H31A—C31—H31B107.5
C4—C3—C7122.58 (18)C2—O31—C31115.93 (18)
C2—C3—C7118.97 (18)C37—C32—C33117.3 (2)
C3—C4—C5120.86 (19)C37—C32—C31121.9 (2)
C3—C4—H4119.6C33—C32—C31120.7 (2)
C5—C4—H4119.6C34—C33—C32121.3 (2)
C6—C5—C4119.11 (19)C34—C33—H33119.4
C6—C5—C29119.6 (2)C32—C33—H33119.4
C4—C5—C29121.3 (2)C35—C34—C33120.1 (3)
C1—C6—C5122.2 (2)C35—C34—H34119.9
C1—C6—H6118.9C33—C34—H34119.9
C5—C6—H6118.9C36—C35—C34119.8 (3)
C3—C7—C8109.23 (17)C36—C35—H35120.1
C3—C7—H7A109.8C34—C35—H35120.1
C8—C7—H7A109.8C35—C36—C37120.5 (3)
C3—C7—H7B109.8C35—C36—H36119.8
C8—C7—H7B109.8C37—C36—H36119.7
H7A—C7—H7B108.3C32—C37—C36120.9 (3)
C13—C8—C9117.7 (2)C32—C37—H37119.6
C13—C8—C7120.14 (19)C36—C37—H37119.6
C9—C8—C7121.97 (19)O38—C38—C39109.80 (17)
C10—C9—O38119.02 (18)O38—C38—H38A109.7
C10—C9—C8122.0 (2)C39—C38—H38A109.7
O38—C9—C8118.99 (18)O38—C38—H38B109.7
C9—C10—C11117.6 (2)C39—C38—H38B109.7
C9—C10—C14122.55 (19)H38A—C38—H38B108.2
C11—C10—C14119.7 (2)C9—O38—C38111.93 (15)
C12—C11—C10121.4 (2)C44—C39—C40118.1 (2)
C12—C11—H11119.3C44—C39—C38121.0 (2)
C10—C11—H11119.3C40—C39—C38120.9 (2)
C13—C12—C11120.0 (2)C41—C40—C39121.0 (3)
C13—C12—H12120.0C41—C40—H40119.5
C11—C12—H12120.0C39—C40—H40119.5
C12—C13—C8121.3 (2)C42—C41—C40120.5 (3)
C12—C13—H13119.4C42—C41—H41119.8
C8—C13—H13119.4C40—C41—H41119.8
C15—C14—C10109.78 (17)C41—C42—C43119.6 (3)
C15—C14—H14A109.7C41—C42—H42120.2
C10—C14—H14A109.7C43—C42—H42120.2
C15—C14—H14B109.7C42—C43—C44119.7 (3)
C10—C14—H14B109.7C42—C43—H43120.1
H14A—C14—H14B108.2C44—C43—H43120.1
C20—C15—C16117.12 (19)C39—C44—C43121.0 (2)
C20—C15—C14121.15 (19)C39—C44—H44119.5
C16—C15—C14121.23 (19)C43—C44—H44119.5
O45—C16—C15119.72 (18)O45—C45—C46113.15 (19)
O45—C16—C17117.48 (18)O45—C45—H45A108.9
C15—C16—C17122.60 (19)C46—C45—H45A108.9
C18—C17—C16117.5 (2)O45—C45—H45B108.9
C18—C17—C21122.30 (19)C46—C45—H45B108.9
C16—C17—C21119.96 (18)H45A—C45—H45B107.8
C17—C18—C19121.2 (2)C16—O45—C45115.29 (18)
C17—C18—H18119.4C51—C46—C47117.3 (2)
C19—C18—H18119.4C51—C46—C45121.2 (2)
C20—C19—C18119.56 (19)C47—C46—C45121.5 (3)
C20—C19—C30118.7 (2)C46—C47—C48120.9 (3)
C18—C19—C30121.7 (2)C46—C47—H47119.6
C19—C20—C15121.6 (2)C48—C47—H47119.6
C19—C20—H20119.2C49—C48—C47119.7 (3)
C15—C20—H20119.2C49—C48—H48120.1
C17—C21—C22110.21 (17)C47—C48—H48120.1
C17—C21—H21A109.6C50—C49—C48120.7 (3)
C22—C21—H21A109.6C50—C49—H49119.7
C17—C21—H21B109.6C48—C49—H49119.7
C22—C21—H21B109.6C49—C50—C51119.1 (3)
H21A—C21—H21B108.1C49—C50—H50120.5
C27—C22—C23117.7 (2)C51—C50—H50120.5
C27—C22—C21120.04 (19)C46—C51—C50122.3 (3)
C23—C22—C21122.1 (2)C46—C51—H51118.8
O52—C23—C24118.60 (18)C50—C51—H51118.8
O52—C23—C22120.0 (2)O52—C52—C53109.76 (16)
C24—C23—C22121.4 (2)O52—C52—H52A109.7
C25—C24—C23118.2 (2)C53—C52—H52A109.7
C25—C24—C28119.5 (2)O52—C52—H52B109.7
C23—C24—C28122.3 (2)C53—C52—H52B109.7
C24—C25—C26121.4 (2)H52A—C52—H52B108.2
C24—C25—H25119.3C23—O52—C52115.91 (16)
C26—C25—H25119.3C58—C53—C54119.0 (2)
C27—C26—C25119.1 (2)C58—C53—C52121.7 (2)
C27—C26—H26120.5C54—C53—C52119.4 (2)
C25—C26—H26120.5C55—C54—C53122.0 (3)
C26—C27—C22122.1 (2)C55—C54—H54119.0
C26—C27—H27119.0C53—C54—H54119.0
C22—C27—H27119.0C56—C55—C54118.9 (3)
C1—C28—C24111.34 (17)C56—C55—H55120.5
C1—C28—H28A109.4C54—C55—H55120.5
C24—C28—H28A109.4C55—C56—C57122.1 (3)
C1—C28—H28B109.4C55—C56—H56119.0
C24—C28—H28B109.4C57—C56—H56119.0
H28A—C28—H28B108.0C56—C57—C58118.0 (3)
O29—C29—C5126.1 (2)C56—C57—H57121.0
O29—C29—H29117.0C58—C57—H57121.0
C5—C29—H29117.0C53—C58—C57120.0 (3)
O30—C30—C19126.2 (2)C53—C58—H58120.0
O30—C30—H30116.9C57—C58—H58120.0
 

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