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The 9,9′-bifluorene-9,9′-diol mol­ecules in the title compound, C26H18O2·C4H8O2, adopt a gauche conformation stabilized by intra­molecular O—H...O hydrogen bonds between hydroxyl groups. There are two formula units per asymmetric unit. The mol­ecules are linked into one-dimensional chains by inter­molecular O—H...O hydrogen bonds; ethyl acetate mol­ecules are bound to these chains, also by O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048306/bi2092sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048306/bi2092Isup2.hkl
Contains datablock I

CCDC reference: 633606

Key indicators

  • Single-crystal X-ray study
  • T = 203 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.046
  • wR factor = 0.120
  • Data-to-parameter ratio = 13.3

checkCIF/PLATON results

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Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.830 0.976 Tmin(prime) and Tmax expected: 0.950 0.975 RR(prime) = 0.873 Please check that your absorption correction is appropriate. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.87 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C53 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C57
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 0 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

(I) top
Crystal data top
C26H18O2·C4H8O2Z = 4
Mr = 450.51F(000) = 952
Triclinic, P1Dx = 1.268 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.5498 (18) ÅCell parameters from 3729 reflections
b = 12.464 (2) Åθ = 2.3–26.3°
c = 19.203 (3) ŵ = 0.08 mm1
α = 73.437 (2)°T = 203 K
β = 85.872 (2)°Block, colourless
γ = 77.195 (2)°0.60 × 0.50 × 0.30 mm
V = 2359.9 (7) Å3
Data collection top
Bruker SMART CCD
diffractometer
8153 independent reflections
Radiation source: fine-focus sealed tube6351 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 912
Tmin = 0.830, Tmax = 0.976k = 1414
11565 measured reflectionsl = 1722
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)] = 0.046H-atom parameters constrained
wR(F2) = 0.120 w = 1/[σ2(Fo2) + (0.0573P)2 + 0.4614P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
8153 reflectionsΔρmax = 0.27 e Å3
614 parametersΔρmin = 0.20 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0050 (7)
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
O10.56369 (11)1.07576 (10)0.28840 (6)0.0383 (3)
H1A0.62931.10190.27280.057*
O20.31156 (10)1.06629 (10)0.28241 (6)0.0351 (3)
H2A0.34251.10960.29890.053*
C10.64660 (16)0.91569 (15)0.23417 (10)0.0356 (4)
C20.72308 (17)0.83185 (16)0.28689 (11)0.0443 (5)
H2B0.70970.82850.33630.053*
C30.8205 (2)0.75239 (18)0.26494 (13)0.0561 (6)
H3A0.87430.69550.30010.067*
C40.8395 (2)0.75564 (18)0.19261 (14)0.0590 (6)
H4A0.90410.69960.17920.071*
C50.7651 (2)0.83999 (17)0.13998 (12)0.0513 (5)
H5A0.77820.84220.09070.062*
C60.67019 (17)0.92183 (15)0.16074 (10)0.0386 (4)
C70.58574 (17)1.02563 (15)0.11669 (10)0.0372 (4)
C80.5745 (2)1.06945 (17)0.04224 (11)0.0485 (5)
H8A0.62521.03070.01100.058*
C90.4872 (2)1.17119 (18)0.01452 (11)0.0545 (6)
H9A0.47771.20150.03600.065*
C100.4138 (2)1.22879 (17)0.06041 (11)0.0489 (5)
H10A0.35571.29840.04060.059*
C110.42460 (18)1.18552 (15)0.13509 (10)0.0402 (4)
H11A0.37441.22520.16600.048*
C120.51028 (16)1.08302 (14)0.16351 (9)0.0337 (4)
C130.53529 (16)1.01292 (14)0.24235 (9)0.0322 (4)
C140.36148 (16)0.90081 (15)0.23621 (10)0.0340 (4)
C150.30381 (18)0.93715 (17)0.16895 (10)0.0429 (5)
H15A0.28941.01470.14230.051*
C160.2676 (2)0.8570 (2)0.14152 (12)0.0588 (6)
H16A0.22770.88040.09590.071*
C170.2894 (3)0.7431 (2)0.18052 (14)0.0673 (7)
H17A0.26720.68960.16020.081*
C180.3431 (2)0.70647 (19)0.24872 (13)0.0585 (6)
H18A0.35550.62910.27550.070*
C190.37841 (18)0.78620 (16)0.27704 (11)0.0411 (5)
C200.42623 (18)0.77485 (16)0.34918 (11)0.0425 (5)
C210.4494 (2)0.68188 (19)0.41010 (13)0.0603 (6)
H21A0.44030.60940.40830.072*
C220.4861 (2)0.6973 (2)0.47364 (13)0.0699 (7)
H22A0.50260.63460.51530.084*
C230.4990 (2)0.8038 (2)0.47664 (12)0.0623 (6)
H23A0.52280.81310.52050.075*
C240.47703 (18)0.89762 (19)0.41535 (10)0.0460 (5)
H24A0.48670.96990.41720.055*
C250.44090 (16)0.88233 (16)0.35201 (10)0.0369 (4)
C260.41075 (16)0.96960 (14)0.27835 (9)0.0311 (4)
O31.04486 (11)0.13999 (10)0.27544 (7)0.0416 (3)
H3B1.12240.11830.26540.062*
O40.79207 (11)0.15330 (10)0.26577 (6)0.0369 (3)
H4B0.84560.10270.29320.055*
C270.98625 (16)0.18844 (15)0.14580 (10)0.0358 (4)
C280.94563 (18)0.09608 (16)0.13487 (11)0.0435 (5)
H28A0.91970.04040.17430.052*
C290.9441 (2)0.08770 (18)0.06446 (12)0.0519 (5)
H29A0.91510.02640.05610.062*
C300.9844 (2)0.16765 (18)0.00649 (12)0.0522 (5)
H30A0.98120.16070.04080.063*
C311.02932 (19)0.25793 (16)0.01690 (11)0.0444 (5)
H31A1.05900.31130.02250.053*
C321.02954 (17)0.26782 (15)0.08702 (10)0.0360 (4)
C331.06867 (16)0.35485 (14)0.11385 (9)0.0340 (4)
C341.12403 (18)0.44694 (16)0.07804 (10)0.0417 (5)
H34A1.13760.46480.02750.050*
C351.1589 (2)0.51210 (17)0.11785 (11)0.0488 (5)
H35A1.19690.57460.09420.059*
C361.1385 (2)0.48639 (18)0.19224 (11)0.0488 (5)
H36A1.16360.53120.21860.059*
C371.08148 (17)0.39501 (16)0.22854 (10)0.0411 (4)
H37A1.06760.37790.27910.049*
C381.04568 (16)0.32997 (14)0.18897 (9)0.0328 (4)
C390.98345 (16)0.22600 (14)0.21498 (9)0.0334 (4)
C400.82917 (16)0.31628 (15)0.30279 (9)0.0344 (4)
C410.87541 (18)0.27317 (18)0.37299 (10)0.0437 (5)
H41A0.92440.19800.38910.052*
C420.8479 (2)0.3432 (2)0.41929 (11)0.0548 (6)
H42A0.87900.31510.46710.066*
C430.7758 (2)0.4532 (2)0.39608 (12)0.0568 (6)
H43A0.75810.49910.42830.068*
C440.7289 (2)0.49684 (18)0.32593 (11)0.0478 (5)
H44A0.67960.57190.31020.057*
C450.75611 (17)0.42776 (15)0.27940 (9)0.0359 (4)
C460.70980 (16)0.44671 (15)0.20562 (9)0.0345 (4)
C470.62757 (19)0.54068 (16)0.16176 (11)0.0449 (5)
H47A0.60230.60970.17470.054*
C480.5839 (2)0.52989 (17)0.09849 (11)0.0509 (5)
H48A0.52740.59230.06830.061*
C490.6217 (2)0.42927 (18)0.07883 (11)0.0495 (5)
H49A0.58990.42390.03570.059*
C500.70597 (17)0.33581 (16)0.12166 (10)0.0404 (4)
H50A0.73180.26740.10800.049*
C510.75105 (16)0.34562 (14)0.18502 (9)0.0322 (4)
C520.84005 (16)0.25675 (14)0.24266 (9)0.0317 (4)
O50.31467 (13)0.22901 (11)0.36106 (7)0.0489 (3)
O60.29845 (13)0.40786 (11)0.36703 (7)0.0474 (3)
C530.4604 (2)0.3413 (2)0.29124 (14)0.0692 (7)
H53A0.49710.27410.27470.104*
H53B0.52690.35980.31540.104*
H53C0.42830.40540.24990.104*
C540.35137 (18)0.31763 (16)0.34291 (10)0.0415 (4)
C550.1890 (2)0.39850 (19)0.41710 (11)0.0518 (5)
H55A0.21930.36010.46690.062*
H55B0.13280.35460.40390.062*
C560.1171 (3)0.5178 (2)0.41126 (14)0.0780 (8)
H56A0.04260.51630.44400.117*
H56B0.08780.55460.36180.117*
H56C0.17410.56020.42430.117*
O70.92918 (16)0.77217 (13)0.43872 (8)0.0677 (5)
O80.88615 (13)0.96313 (11)0.39494 (7)0.0493 (4)
C571.0655 (2)0.85953 (19)0.34522 (13)0.0626 (6)
H57A1.11250.78180.34900.094*
H57B1.12350.90310.35600.094*
H57C1.03260.89510.29630.094*
C580.95503 (19)0.85738 (18)0.39784 (11)0.0475 (5)
C590.7814 (2)0.9715 (2)0.44822 (12)0.0564 (6)
H59A0.74070.90530.45700.068*
H59B0.71501.04070.42880.068*
C600.8303 (2)0.9755 (2)0.51783 (12)0.0675 (7)
H60A0.75870.98050.55220.101*
H60B0.86871.04210.50940.101*
H60C0.89540.90670.53730.101*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0309 (6)0.0450 (7)0.0461 (7)0.0147 (6)0.0027 (5)0.0195 (6)
O20.0261 (6)0.0369 (7)0.0451 (7)0.0048 (5)0.0004 (5)0.0171 (5)
C10.0260 (9)0.0320 (10)0.0486 (11)0.0084 (7)0.0034 (8)0.0102 (8)
C20.0319 (10)0.0428 (11)0.0549 (12)0.0056 (9)0.0005 (9)0.0103 (9)
C30.0368 (11)0.0427 (12)0.0783 (16)0.0012 (9)0.0018 (11)0.0072 (11)
C40.0434 (12)0.0436 (12)0.0846 (17)0.0013 (10)0.0152 (12)0.0211 (12)
C50.0470 (12)0.0440 (12)0.0634 (14)0.0078 (10)0.0166 (10)0.0208 (10)
C60.0341 (10)0.0348 (10)0.0492 (11)0.0118 (8)0.0100 (8)0.0144 (8)
C70.0373 (10)0.0341 (10)0.0423 (11)0.0127 (8)0.0058 (8)0.0114 (8)
C80.0583 (13)0.0459 (12)0.0437 (12)0.0170 (10)0.0123 (10)0.0149 (9)
C90.0704 (15)0.0507 (13)0.0391 (11)0.0166 (11)0.0005 (10)0.0046 (10)
C100.0533 (13)0.0382 (11)0.0481 (12)0.0081 (9)0.0025 (10)0.0013 (9)
C110.0373 (10)0.0336 (10)0.0475 (12)0.0078 (8)0.0041 (8)0.0089 (8)
C120.0300 (9)0.0322 (9)0.0415 (10)0.0125 (8)0.0034 (8)0.0109 (8)
C130.0277 (9)0.0311 (9)0.0396 (10)0.0072 (7)0.0009 (7)0.0122 (8)
C140.0281 (9)0.0377 (10)0.0401 (10)0.0114 (8)0.0065 (8)0.0154 (8)
C150.0425 (11)0.0483 (12)0.0433 (11)0.0193 (9)0.0035 (9)0.0147 (9)
C160.0663 (15)0.0795 (17)0.0496 (13)0.0423 (13)0.0078 (11)0.0294 (12)
C170.0878 (18)0.0690 (16)0.0717 (17)0.0484 (14)0.0218 (14)0.0423 (14)
C180.0682 (15)0.0422 (12)0.0745 (16)0.0264 (11)0.0211 (13)0.0249 (11)
C190.0352 (10)0.0356 (10)0.0538 (12)0.0109 (8)0.0112 (9)0.0147 (9)
C200.0319 (10)0.0390 (11)0.0504 (12)0.0064 (8)0.0053 (9)0.0049 (9)
C210.0511 (13)0.0433 (13)0.0734 (16)0.0084 (10)0.0018 (12)0.0028 (11)
C220.0575 (15)0.0725 (18)0.0565 (15)0.0090 (13)0.0076 (12)0.0168 (12)
C230.0487 (13)0.0831 (18)0.0428 (13)0.0114 (12)0.0088 (10)0.0019 (12)
C240.0336 (10)0.0597 (13)0.0425 (11)0.0090 (9)0.0011 (9)0.0111 (10)
C250.0247 (9)0.0426 (11)0.0394 (10)0.0063 (8)0.0028 (8)0.0065 (8)
C260.0260 (9)0.0308 (9)0.0363 (10)0.0047 (7)0.0022 (7)0.0105 (7)
O30.0253 (6)0.0413 (7)0.0477 (8)0.0035 (5)0.0031 (5)0.0021 (6)
O40.0293 (6)0.0324 (7)0.0444 (7)0.0088 (5)0.0042 (5)0.0005 (5)
C270.0270 (9)0.0306 (9)0.0488 (11)0.0034 (7)0.0024 (8)0.0119 (8)
C280.0396 (11)0.0339 (10)0.0584 (13)0.0095 (8)0.0073 (9)0.0155 (9)
C290.0513 (13)0.0463 (12)0.0695 (15)0.0162 (10)0.0097 (11)0.0323 (11)
C300.0553 (13)0.0557 (13)0.0548 (13)0.0130 (11)0.0092 (10)0.0309 (11)
C310.0472 (12)0.0410 (11)0.0469 (12)0.0106 (9)0.0080 (9)0.0161 (9)
C320.0302 (9)0.0332 (10)0.0446 (11)0.0046 (8)0.0024 (8)0.0132 (8)
C330.0284 (9)0.0317 (9)0.0399 (10)0.0044 (7)0.0023 (8)0.0080 (8)
C340.0448 (11)0.0396 (11)0.0402 (11)0.0154 (9)0.0025 (9)0.0057 (8)
C350.0546 (13)0.0421 (11)0.0526 (13)0.0261 (10)0.0015 (10)0.0053 (9)
C360.0538 (13)0.0502 (12)0.0502 (13)0.0256 (10)0.0058 (10)0.0137 (10)
C370.0387 (11)0.0481 (11)0.0386 (10)0.0155 (9)0.0054 (8)0.0094 (9)
C380.0248 (9)0.0321 (9)0.0386 (10)0.0056 (7)0.0037 (7)0.0050 (8)
C390.0278 (9)0.0315 (9)0.0387 (10)0.0066 (7)0.0028 (7)0.0054 (7)
C400.0279 (9)0.0398 (10)0.0345 (10)0.0102 (8)0.0001 (7)0.0064 (8)
C410.0381 (11)0.0501 (12)0.0382 (11)0.0076 (9)0.0049 (8)0.0051 (9)
C420.0562 (13)0.0728 (16)0.0368 (11)0.0150 (12)0.0045 (10)0.0154 (11)
C430.0607 (14)0.0680 (15)0.0512 (13)0.0159 (12)0.0014 (11)0.0301 (11)
C440.0476 (12)0.0445 (12)0.0543 (13)0.0090 (9)0.0007 (10)0.0191 (10)
C450.0310 (9)0.0379 (10)0.0394 (10)0.0102 (8)0.0001 (8)0.0096 (8)
C460.0294 (9)0.0342 (10)0.0374 (10)0.0079 (8)0.0006 (7)0.0053 (8)
C470.0429 (11)0.0326 (10)0.0527 (12)0.0045 (8)0.0022 (9)0.0035 (9)
C480.0507 (13)0.0422 (12)0.0479 (12)0.0037 (10)0.0158 (10)0.0055 (9)
C490.0506 (12)0.0532 (13)0.0400 (11)0.0080 (10)0.0154 (9)0.0038 (9)
C500.0380 (11)0.0415 (11)0.0409 (11)0.0067 (8)0.0056 (8)0.0101 (8)
C510.0254 (9)0.0346 (10)0.0340 (9)0.0079 (7)0.0006 (7)0.0040 (7)
C520.0276 (9)0.0293 (9)0.0357 (10)0.0070 (7)0.0031 (7)0.0033 (7)
O50.0525 (8)0.0418 (8)0.0565 (9)0.0170 (7)0.0058 (7)0.0159 (7)
O60.0490 (8)0.0397 (8)0.0559 (8)0.0125 (6)0.0123 (7)0.0176 (6)
C530.0596 (15)0.0498 (13)0.1008 (19)0.0197 (11)0.0360 (14)0.0274 (13)
C540.0404 (11)0.0369 (11)0.0473 (11)0.0077 (9)0.0027 (9)0.0118 (9)
C550.0509 (12)0.0613 (14)0.0441 (12)0.0144 (11)0.0101 (10)0.0168 (10)
C560.0753 (18)0.0729 (18)0.0815 (18)0.0006 (14)0.0213 (14)0.0313 (14)
O70.0709 (11)0.0507 (9)0.0675 (10)0.0142 (8)0.0093 (8)0.0045 (8)
O80.0436 (8)0.0462 (8)0.0498 (8)0.0055 (6)0.0054 (6)0.0046 (6)
C570.0597 (14)0.0500 (13)0.0719 (15)0.0083 (11)0.0177 (12)0.0138 (11)
C580.0425 (11)0.0458 (12)0.0472 (12)0.0093 (10)0.0039 (9)0.0008 (10)
C590.0347 (11)0.0646 (14)0.0613 (14)0.0067 (10)0.0052 (10)0.0082 (11)
C600.0494 (13)0.0923 (19)0.0548 (14)0.0117 (13)0.0110 (11)0.0160 (13)
Geometric parameters (Å, º) top
O1—C131.422 (2)C31—C321.387 (3)
O1—H1A0.830C31—H31A0.940
O2—C261.4270 (19)C32—C331.470 (2)
O2—H2A0.830C33—C341.386 (2)
C1—C21.382 (3)C33—C381.401 (2)
C1—C61.397 (3)C34—C351.381 (3)
C1—C131.524 (2)C34—H34A0.940
C2—C31.393 (3)C35—C361.384 (3)
C2—H2B0.940C35—H35A0.940
C3—C41.379 (3)C36—C371.392 (3)
C3—H3A0.940C36—H36A0.940
C4—C51.373 (3)C37—C381.380 (2)
C4—H4A0.940C37—H37A0.940
C5—C61.387 (3)C38—C391.523 (2)
C5—H5A0.940C39—C521.569 (2)
C6—C71.469 (3)C40—C411.382 (3)
C7—C81.381 (3)C40—C451.395 (2)
C7—C121.402 (2)C40—C521.526 (2)
C8—C91.381 (3)C41—C421.389 (3)
C8—H8A0.940C41—H41A0.940
C9—C101.381 (3)C42—C431.376 (3)
C9—H9A0.940C42—H42A0.940
C10—C111.384 (3)C43—C441.383 (3)
C10—H10A0.940C43—H43A0.940
C11—C121.382 (2)C44—C451.384 (3)
C11—H11A0.940C44—H44A0.940
C12—C131.525 (2)C45—C461.470 (2)
C13—C261.570 (2)C46—C471.388 (2)
C14—C151.379 (3)C46—C511.396 (2)
C14—C191.398 (3)C47—C481.381 (3)
C14—C261.521 (2)C47—H47A0.940
C15—C161.386 (3)C48—C491.379 (3)
C15—H15A0.940C48—H48A0.940
C16—C171.379 (3)C49—C501.387 (3)
C16—H16A0.940C49—H49A0.940
C17—C181.377 (3)C50—C511.384 (2)
C17—H17A0.940C50—H50A0.940
C18—C191.387 (3)C51—C521.524 (2)
C18—H18A0.940O5—C541.201 (2)
C19—C201.466 (3)O6—C541.331 (2)
C20—C211.383 (3)O6—C551.452 (2)
C20—C251.399 (3)C53—C541.488 (3)
C21—C221.383 (3)C53—H53A0.970
C21—H21A0.940C53—H53B0.970
C22—C231.381 (4)C53—H53C0.970
C22—H22A0.940C55—C561.488 (3)
C23—C241.393 (3)C55—H55A0.980
C23—H23A0.940C55—H55B0.980
C24—C251.375 (3)C56—H56A0.970
C24—H24A0.940C56—H56B0.970
C25—C261.523 (2)C56—H56C0.970
O3—C391.417 (2)O7—C581.200 (2)
O3—H3B0.830O8—C581.345 (2)
O4—C521.431 (2)O8—C591.458 (2)
O4—H4B0.830C57—C581.486 (3)
C27—C281.386 (3)C57—H57A0.970
C27—C321.397 (2)C57—H57B0.970
C27—C391.526 (3)C57—H57C0.970
C28—C291.387 (3)C59—C601.485 (3)
C28—H28A0.940C59—H59A0.980
C29—C301.378 (3)C59—H59B0.980
C29—H29A0.940C60—H60A0.970
C30—C311.382 (3)C60—H60B0.970
C30—H30A0.940C60—H60C0.970
C13—O1—H1A109.5C38—C33—C32108.52 (15)
C26—O2—H2A109.5C35—C34—C33118.91 (17)
C2—C1—C6120.24 (17)C35—C34—H34A120.5
C2—C1—C13129.51 (17)C33—C34—H34A120.5
C6—C1—C13110.21 (15)C34—C35—C36120.68 (18)
C1—C2—C3118.31 (19)C34—C35—H35A119.7
C1—C2—H2B120.8C36—C35—H35A119.7
C3—C2—H2B120.8C35—C36—C37120.83 (18)
C4—C3—C2121.2 (2)C35—C36—H36A119.6
C4—C3—H3A119.4C37—C36—H36A119.6
C2—C3—H3A119.4C38—C37—C36118.77 (18)
C5—C4—C3120.60 (19)C38—C37—H37A120.6
C5—C4—H4A119.7C36—C37—H37A120.6
C3—C4—H4A119.7C37—C38—C33120.28 (16)
C4—C5—C6118.9 (2)C37—C38—C39129.34 (16)
C4—C5—H5A120.5C33—C38—C39110.35 (15)
C6—C5—H5A120.5O3—C39—C38114.66 (14)
C5—C6—C1120.60 (18)O3—C39—C27114.72 (14)
C5—C6—C7130.48 (18)C38—C39—C27101.70 (14)
C1—C6—C7108.85 (15)O3—C39—C52102.91 (13)
C8—C7—C12120.85 (17)C38—C39—C52112.63 (14)
C8—C7—C6130.60 (17)C27—C39—C52110.58 (14)
C12—C7—C6108.54 (16)C41—C40—C45120.35 (17)
C9—C8—C7118.77 (19)C41—C40—C52129.23 (17)
C9—C8—H8A120.6C45—C40—C52110.36 (15)
C7—C8—H8A120.6C40—C41—C42118.61 (19)
C8—C9—C10120.60 (19)C40—C41—H41A120.7
C8—C9—H9A119.7C42—C41—H41A120.7
C10—C9—H9A119.7C43—C42—C41120.92 (19)
C9—C10—C11121.00 (19)C43—C42—H42A119.5
C9—C10—H10A119.5C41—C42—H42A119.5
C11—C10—H10A119.5C42—C43—C44120.8 (2)
C12—C11—C10118.95 (18)C42—C43—H43A119.6
C12—C11—H11A120.5C44—C43—H43A119.6
C10—C11—H11A120.5C43—C44—C45118.65 (19)
C11—C12—C7119.82 (17)C43—C44—H44A120.7
C11—C12—C13129.94 (16)C45—C44—H44A120.7
C7—C12—C13110.17 (15)C44—C45—C40120.66 (17)
O1—C13—C1114.01 (14)C44—C45—C46130.49 (17)
O1—C13—C12114.18 (14)C40—C45—C46108.59 (15)
C1—C13—C12101.75 (14)C47—C46—C51120.93 (17)
O1—C13—C26103.46 (13)C47—C46—C45129.96 (17)
C1—C13—C26112.76 (14)C51—C46—C45108.80 (15)
C12—C13—C26111.02 (13)C48—C47—C46118.07 (18)
C15—C14—C19120.60 (17)C48—C47—H47A121.0
C15—C14—C26129.41 (16)C46—C47—H47A121.0
C19—C14—C26109.96 (16)C49—C48—C47121.19 (18)
C14—C15—C16118.61 (19)C49—C48—H48A119.4
C14—C15—H15A120.7C47—C48—H48A119.4
C16—C15—H15A120.7C48—C49—C50121.04 (19)
C17—C16—C15120.7 (2)C48—C49—H49A119.5
C17—C16—H16A119.7C50—C49—H49A119.5
C15—C16—H16A119.7C51—C50—C49118.39 (18)
C18—C17—C16121.2 (2)C51—C50—H50A120.8
C18—C17—H17A119.4C49—C50—H50A120.8
C16—C17—H17A119.4C50—C51—C46120.33 (16)
C17—C18—C19118.6 (2)C50—C51—C52129.47 (16)
C17—C18—H18A120.7C46—C51—C52110.13 (15)
C19—C18—H18A120.7O4—C52—C51109.92 (13)
C18—C19—C14120.2 (2)O4—C52—C40111.86 (13)
C18—C19—C20130.75 (19)C51—C52—C40101.65 (14)
C14—C19—C20108.88 (16)O4—C52—C39107.70 (13)
C21—C20—C25120.3 (2)C51—C52—C39113.07 (13)
C21—C20—C19131.1 (2)C40—C52—C39112.64 (14)
C25—C20—C19108.56 (16)C54—O6—C55117.79 (15)
C22—C21—C20118.9 (2)C54—C53—H53A109.5
C22—C21—H21A120.5C54—C53—H53B109.5
C20—C21—H21A120.5H53A—C53—H53B109.5
C23—C22—C21120.8 (2)C54—C53—H53C109.5
C23—C22—H22A119.6H53A—C53—H53C109.5
C21—C22—H22A119.6H53B—C53—H53C109.5
C22—C23—C24120.7 (2)O5—C54—O6123.63 (18)
C22—C23—H23A119.7O5—C54—C53125.03 (18)
C24—C23—H23A119.7O6—C54—C53111.34 (17)
C25—C24—C23118.7 (2)O6—C55—C56106.15 (17)
C25—C24—H24A120.7O6—C55—H55A110.5
C23—C24—H24A120.7C56—C55—H55A110.5
C24—C25—C20120.72 (17)O6—C55—H55B110.5
C24—C25—C26129.15 (17)C56—C55—H55B110.5
C20—C25—C26110.14 (16)H55A—C55—H55B108.7
O2—C26—C14109.70 (13)C55—C56—H56A109.5
O2—C26—C25112.71 (13)C55—C56—H56B109.5
C14—C26—C25101.93 (14)H56A—C56—H56B109.5
O2—C26—C13108.70 (13)C55—C56—H56C109.5
C14—C26—C13112.25 (13)H56A—C56—H56C109.5
C25—C26—C13111.48 (14)H56B—C56—H56C109.5
C39—O3—H3B109.5C58—O8—C59116.59 (15)
C52—O4—H4B109.5C58—C57—H57A109.5
C28—C27—C32120.04 (18)C58—C57—H57B109.5
C28—C27—C39129.53 (17)H57A—C57—H57B109.5
C32—C27—C39110.28 (15)C58—C57—H57C109.5
C27—C28—C29118.47 (18)H57A—C57—H57C109.5
C27—C28—H28A120.8H57B—C57—H57C109.5
C29—C28—H28A120.8O7—C58—O8123.14 (19)
C30—C29—C28121.18 (19)O7—C58—C57124.8 (2)
C30—C29—H29A119.4O8—C58—C57112.08 (17)
C28—C29—H29A119.4O8—C59—C60111.35 (17)
C29—C30—C31120.9 (2)O8—C59—H59A109.4
C29—C30—H30A119.5C60—C59—H59A109.4
C31—C30—H30A119.5O8—C59—H59B109.4
C30—C31—C32118.26 (18)C60—C59—H59B109.4
C30—C31—H31A120.9H59A—C59—H59B108.0
C32—C31—H31A120.9C59—C60—H60A109.5
C31—C32—C27121.06 (17)C59—C60—H60B109.5
C31—C32—C33130.17 (17)H60A—C60—H60B109.5
C27—C32—C33108.77 (16)C59—C60—H60C109.5
C34—C33—C38120.51 (17)H60A—C60—H60C109.5
C34—C33—C32130.93 (17)H60B—C60—H60C109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O4i0.831.942.7513 (16)164
O2—H2A···O10.832.282.7006 (17)112
O2—H2A···O5i0.832.122.8597 (18)148
O3—H3B···O2ii0.831.982.7598 (16)157
O4—H4B···O30.832.232.6518 (17)111
O4—H4B···O8iii0.832.212.9521 (17)149
Symmetry codes: (i) x, y+1, z; (ii) x+1, y1, z; (iii) x, y1, z.
 

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