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The title compound, C14H12O8·0.75CH4O, crystallizes in a centrosymmetric triclinic unit cell, which contains four independent essentially planar mol­ecules and three methanol solvent mol­ecules in the asymmetric unit. The mol­ecules in the crystal are linked by a hydrogen-bonding network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803020336/cv6232sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803020336/cv6232Isup2.hkl
Contains datablock I

CCDC reference: 225773

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.075
  • wR factor = 0.196
  • Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.93 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 49 Perc. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C11A PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.09 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.51 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.11 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT432_ALERT_2_C Short Inter X...Y Contact O8A .. C9B = 2.94 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

3,7,8-Trihydroxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene- 9-carboxylic acid (fulvic acid) top
Crystal data top
C14H12O8·0.75CH4OZ = 8
Mr = 332.27F(000) = 1388
Triclinic, P1Dx = 1.521 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.4830 (7) ÅCell parameters from 1065 reflections
b = 12.6558 (8) Åθ = 2.2–19.4°
c = 19.0259 (13) ŵ = 0.13 mm1
α = 94.608 (3)°T = 298 K
β = 100.871 (3)°Chunk, yellow
γ = 98.399 (3)°0.23 × 0.15 × 0.13 mm
V = 2902.1 (3) Å3
Data collection top
Bruker APEX area-detector
diffractometer
9473 independent reflections
Radiation source: fine-focus sealed tube4625 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
φ and ω scansθmax = 25.0°, θmin = 1.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)
h = 1414
Tmin = 0.953, Tmax = 0.985k = 1415
14782 measured reflectionsl = 2210
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)] = 0.075Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.196H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0668P)2]
where P = (Fo2 + 2Fc2)/3
9473 reflections(Δ/σ)max = 0.002
873 parametersΔρmax = 0.41 e Å3
0 restraintsΔρmin = 0.31 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O1A0.2068 (2)0.7952 (3)0.2622 (2)0.0439 (9)
O2A0.0189 (3)0.6433 (3)0.3645 (2)0.0635 (12)
O3A0.1155 (3)0.8141 (3)0.1913 (2)0.0738 (14)
O4A0.1421 (3)0.9480 (3)0.1110 (2)0.0737 (13)
O5A0.0457 (3)1.0744 (3)0.0674 (2)0.0656 (12)
O6A0.1548 (3)1.1007 (3)0.0785 (2)0.0573 (11)
O7A0.3501 (3)1.0491 (3)0.1263 (2)0.0520 (10)
O8A0.0471 (4)0.5119 (3)0.3025 (2)0.0726 (13)
C1A0.0596 (4)0.9643 (4)0.1380 (3)0.0415 (13)
C2A0.1532 (4)1.0203 (4)0.1204 (3)0.0438 (14)
C3A0.2608 (4)0.9953 (4)0.1459 (3)0.0396 (13)
C4A0.2738 (4)0.9194 (4)0.1925 (3)0.0435 (14)
C5A0.1808 (4)0.8664 (4)0.2132 (3)0.0387 (13)
C6A0.0728 (4)0.8834 (4)0.1870 (3)0.0383 (13)
C7A0.0131 (4)0.8155 (4)0.2131 (3)0.0479 (15)
C8A0.0195 (4)0.7476 (4)0.2663 (3)0.0439 (14)
C9A0.1258 (4)0.7394 (4)0.2889 (3)0.0394 (13)
C10A0.1684 (4)0.6739 (4)0.3460 (3)0.0496 (15)
C11A0.0737 (4)0.5941 (4)0.3611 (3)0.0420 (14)
C12A0.0673 (4)0.6821 (5)0.2981 (3)0.0652 (19)
C13A0.1030 (4)0.5462 (5)0.4312 (3)0.0641 (18)
C14A0.0481 (4)0.9977 (5)0.1043 (3)0.0496 (15)
H4A0.13270.90590.14130.110*
H6A0.09131.10630.06020.086*
H7A0.33121.09600.10160.078*
H8A0.02320.45510.31620.109*
H4AA0.34360.90330.21000.052*
H10G0.20370.72060.38960.060*
H10H0.22320.63540.33060.060*
H12G0.12160.72610.30740.078*
H12H0.10510.62140.26360.078*
H13A0.11000.60030.47090.096*
H13B0.17180.51990.43350.096*
H13C0.04580.48790.43380.096*
O1B0.1174 (2)0.4003 (3)0.1734 (2)0.0398 (9)
O2B0.1088 (3)0.1737 (3)0.2331 (2)0.0536 (10)
O3B0.2086 (3)0.4250 (3)0.1225 (2)0.0662 (12)
O4B0.2396 (3)0.5762 (4)0.0600 (2)0.0763 (14)
O5B0.1547 (3)0.6957 (3)0.0054 (2)0.0651 (12)
O6B0.0461 (3)0.7337 (3)0.0157 (2)0.0543 (10)
O7B0.2469 (3)0.6897 (3)0.0599 (2)0.0602 (11)
O8B0.0187 (3)0.2966 (3)0.3318 (2)0.0498 (10)
C1B0.0402 (4)0.5867 (4)0.0716 (2)0.0363 (12)
C2B0.0512 (4)0.6490 (4)0.0548 (2)0.0378 (13)
C3B0.1610 (4)0.6281 (4)0.0773 (3)0.0428 (14)
C4B0.1783 (4)0.5431 (4)0.1164 (2)0.0387 (13)
C5B0.0873 (4)0.4808 (4)0.1328 (2)0.0341 (12)
C6B0.0226 (4)0.4967 (4)0.1128 (2)0.0363 (13)
C7B0.1061 (4)0.4200 (4)0.1346 (3)0.0428 (14)
C8B0.0698 (4)0.3355 (4)0.1738 (2)0.0387 (13)
C9B0.0389 (4)0.3312 (4)0.1934 (2)0.0343 (12)
C10B0.0823 (4)0.2554 (4)0.2436 (3)0.0460 (14)
C11B0.0071 (4)0.2093 (4)0.2829 (3)0.0445 (14)
C12B0.1542 (4)0.2579 (4)0.1979 (3)0.0520 (15)
C13B0.0200 (5)0.1148 (4)0.3234 (3)0.0647 (18)
C14B0.1503 (4)0.6223 (5)0.0441 (3)0.0465 (14)
H4B0.22540.52970.08630.114*
H6B0.01770.74540.00680.082*
H7B0.22420.73350.03380.090*
H8B0.06740.27680.35360.075*
H4BA0.24910.52780.13140.046*
H10A0.14630.29300.27840.055*
H10B0.10540.19740.21670.055*
H12A0.18930.29690.23070.062*
H12B0.21080.22620.15640.062*
H13D0.03880.09150.34760.097*
H13E0.08780.13640.35820.097*
H13F0.02800.05690.29010.097*
O1C0.5987 (2)0.1707 (3)0.23126 (17)0.0411 (9)
O2C0.3992 (3)0.3881 (3)0.16508 (17)0.0469 (10)
O3C0.3252 (3)0.1831 (3)0.31545 (19)0.0621 (12)
O4C0.2952 (3)0.0411 (4)0.3898 (2)0.0824 (15)
O5C0.3778 (3)0.0807 (3)0.4392 (2)0.0722 (13)
O6C0.5583 (3)0.1213 (3)0.4222 (2)0.0637 (12)
O7C0.7318 (3)0.0939 (3)0.3612 (2)0.0644 (12)
O8C0.3696 (3)0.2467 (3)0.07298 (19)0.0492 (10)
C1C0.4761 (4)0.0191 (4)0.3643 (2)0.0405 (13)
C2C0.5593 (4)0.0426 (4)0.3787 (3)0.0486 (15)
C3C0.6536 (4)0.0317 (4)0.3470 (3)0.0470 (14)
C4C0.6644 (4)0.0427 (4)0.2993 (3)0.0464 (14)
C5C0.5807 (4)0.1038 (4)0.2830 (2)0.0387 (13)
C6C0.4866 (4)0.0985 (4)0.3139 (2)0.0372 (13)
C7C0.4129 (4)0.1753 (4)0.2923 (2)0.0389 (13)
C8C0.4385 (4)0.2434 (4)0.2398 (3)0.0395 (13)
C9C0.5253 (4)0.2369 (4)0.2096 (3)0.0385 (13)
C10C0.5485 (4)0.2942 (4)0.1475 (3)0.0441 (14)
C11C0.4468 (4)0.3384 (4)0.1115 (3)0.0404 (13)
C12C0.3577 (4)0.3153 (4)0.2119 (3)0.0443 (14)
C13C0.4743 (4)0.4210 (4)0.0619 (3)0.0526 (16)
C14C0.3793 (4)0.0079 (5)0.3998 (3)0.0528 (16)
H4C0.30740.09120.36610.124*
H6C0.50120.12710.43800.096*
H7C0.71840.13140.39270.097*
H8C0.31820.26740.04720.074*
H4CA0.72610.05220.27820.056*
H10E0.56970.24510.11270.053*
H10F0.60970.35290.16410.053*
H12E0.28950.27110.18580.053*
H12F0.34070.35660.25240.053*
H13G0.40810.44580.04020.079*
H13H0.50640.38920.02500.079*
H13I0.52610.48050.08910.079*
O1D0.6749 (2)0.5578 (3)0.27929 (17)0.0448 (9)
O2D0.4875 (3)0.7893 (3)0.22805 (18)0.0484 (10)
O3D0.3919 (3)0.5564 (3)0.3543 (2)0.0613 (11)
O4D0.3713 (3)0.4281 (4)0.4381 (2)0.0741 (13)
O5D0.4550 (3)0.3076 (3)0.4887 (2)0.0758 (13)
O6D0.6302 (3)0.2618 (3)0.4683 (2)0.0563 (11)
O7D0.8000 (3)0.2826 (3)0.40396 (19)0.0492 (10)
O8D0.4676 (3)0.6673 (3)0.1261 (2)0.0612 (11)
C1D0.5466 (4)0.3996 (4)0.4075 (2)0.0382 (13)
C2D0.6306 (4)0.3358 (4)0.4227 (3)0.0418 (13)
C3D0.7226 (4)0.3468 (4)0.3895 (2)0.0371 (13)
C4D0.7348 (4)0.4233 (4)0.3434 (2)0.0413 (13)
C5D0.6537 (4)0.4883 (4)0.3287 (3)0.0386 (13)
C6D0.5585 (4)0.4797 (4)0.3579 (3)0.0382 (13)
C7D0.4844 (4)0.5542 (4)0.3354 (3)0.0412 (13)
C8D0.5129 (4)0.6287 (4)0.2867 (3)0.0388 (13)
C9D0.6045 (4)0.6274 (4)0.2608 (3)0.0396 (13)
C10D0.6385 (4)0.6989 (4)0.2076 (3)0.0473 (15)
C11D0.5407 (4)0.7504 (5)0.1732 (3)0.0483 (15)
C12D0.4381 (4)0.7077 (4)0.2648 (3)0.0517 (15)
C13D0.5742 (5)0.8453 (4)0.1340 (3)0.0691 (19)
C14D0.4533 (4)0.3770 (5)0.4468 (3)0.0526 (16)
H4D0.38370.47760.41390.111*
H6D0.57390.25840.48480.084*
H7D0.77970.23760.42940.074*
H8D0.41470.69170.10490.092*
H4DA0.79630.43180.32210.050*
H10C0.66360.65740.17060.057*
H10D0.69920.75450.23150.057*
H12C0.37040.66980.23370.062*
H12D0.41870.74090.30740.062*
H13J0.60580.82170.09450.104*
H13K0.62770.89800.16660.104*
H13L0.51020.87660.11610.104*
O10.7551 (3)0.1438 (3)0.0163 (2)0.0734 (13)
O20.7988 (3)0.1351 (4)0.4928 (2)0.0732 (13)
O30.7243 (4)0.7420 (5)0.4397 (3)0.1075 (19)
C10.6625 (4)0.0780 (5)0.0314 (3)0.0675 (18)
C20.8893 (5)0.0816 (5)0.5165 (3)0.080 (2)
C30.8148 (5)0.7136 (6)0.4787 (4)0.096 (3)
H10.81200.12620.03770.110*
H20.74900.11660.51410.110*
H30.67280.73130.46080.161*
H1A0.67550.06880.08180.101*
H1B0.65090.00920.00360.101*
H1C0.59810.11140.01930.101*
H2A0.95480.13380.53430.119*
H2B0.90050.03540.47690.119*
H2C0.87370.03950.55420.119*
H3A0.83870.76080.52280.144*
H3B0.87270.71880.45180.144*
H3C0.79780.64100.48950.144*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.035 (2)0.041 (2)0.061 (2)0.011 (2)0.011 (2)0.026 (2)
O2A0.056 (2)0.077 (3)0.077 (3)0.026 (2)0.035 (2)0.043 (2)
O3A0.034 (2)0.091 (3)0.099 (3)0.002 (2)0.005 (2)0.057 (3)
O4A0.045 (2)0.075 (3)0.100 (4)0.008 (2)0.002 (2)0.050 (3)
O5A0.058 (2)0.063 (3)0.079 (3)0.011 (2)0.005 (2)0.042 (2)
O6A0.059 (2)0.046 (3)0.065 (3)0.001 (2)0.005 (2)0.030 (2)
O7A0.051 (2)0.041 (3)0.068 (3)0.002 (2)0.022 (2)0.019 (2)
O8A0.115 (4)0.050 (3)0.053 (3)0.004 (3)0.029 (2)0.009 (2)
C1A0.042 (3)0.036 (4)0.046 (3)0.004 (3)0.005 (3)0.014 (3)
C2A0.062 (4)0.031 (3)0.037 (3)0.006 (3)0.006 (3)0.008 (3)
C3A0.048 (3)0.028 (3)0.043 (3)0.004 (3)0.012 (3)0.002 (3)
C4A0.036 (3)0.043 (4)0.053 (3)0.009 (3)0.007 (3)0.014 (3)
C5A0.040 (3)0.032 (3)0.047 (3)0.007 (3)0.016 (3)0.010 (3)
C6A0.034 (3)0.037 (3)0.043 (3)0.008 (3)0.005 (2)0.005 (3)
C7A0.037 (3)0.043 (4)0.064 (4)0.004 (3)0.009 (3)0.020 (3)
C8A0.034 (3)0.049 (4)0.049 (3)0.006 (3)0.006 (3)0.015 (3)
C9A0.039 (3)0.035 (3)0.051 (3)0.010 (3)0.017 (3)0.014 (3)
C10A0.043 (3)0.052 (4)0.058 (4)0.010 (3)0.013 (3)0.026 (3)
C11A0.051 (3)0.040 (4)0.038 (3)0.005 (3)0.016 (3)0.008 (3)
C12A0.046 (3)0.076 (5)0.082 (4)0.011 (3)0.015 (3)0.055 (4)
C13A0.073 (4)0.068 (5)0.059 (4)0.011 (3)0.020 (3)0.032 (3)
C14A0.047 (4)0.040 (4)0.062 (4)0.008 (3)0.006 (3)0.016 (3)
O1B0.035 (2)0.042 (2)0.050 (2)0.014 (2)0.016 (2)0.025 (2)
O2B0.054 (2)0.043 (3)0.062 (3)0.002 (2)0.013 (2)0.018 (2)
O3B0.031 (2)0.080 (3)0.094 (3)0.010 (2)0.015 (2)0.044 (3)
O4B0.042 (2)0.098 (4)0.099 (4)0.025 (2)0.012 (2)0.058 (3)
O5B0.058 (2)0.065 (3)0.078 (3)0.024 (2)0.008 (2)0.035 (2)
O6B0.056 (2)0.050 (3)0.062 (2)0.014 (2)0.011 (2)0.028 (2)
O7B0.045 (2)0.065 (3)0.076 (3)0.008 (2)0.010 (2)0.043 (2)
O8B0.058 (2)0.046 (2)0.053 (2)0.006 (2)0.028 (2)0.011 (2)
C1B0.041 (3)0.037 (3)0.032 (3)0.012 (3)0.006 (2)0.005 (3)
C2B0.048 (3)0.032 (3)0.035 (3)0.012 (3)0.006 (3)0.012 (3)
C3B0.036 (3)0.048 (4)0.044 (3)0.003 (3)0.009 (3)0.015 (3)
C4B0.033 (3)0.045 (4)0.041 (3)0.007 (3)0.008 (2)0.017 (3)
C5B0.036 (3)0.037 (3)0.035 (3)0.012 (3)0.014 (2)0.009 (3)
C6B0.039 (3)0.037 (3)0.034 (3)0.008 (3)0.007 (2)0.008 (3)
C7B0.040 (3)0.046 (4)0.044 (3)0.007 (3)0.010 (3)0.010 (3)
C8B0.039 (3)0.040 (4)0.038 (3)0.004 (3)0.011 (2)0.006 (3)
C9B0.040 (3)0.035 (3)0.031 (3)0.003 (3)0.016 (2)0.008 (2)
C10B0.047 (3)0.047 (4)0.052 (3)0.012 (3)0.021 (3)0.019 (3)
C11B0.054 (4)0.039 (4)0.047 (3)0.014 (3)0.018 (3)0.011 (3)
C12B0.048 (3)0.045 (4)0.062 (4)0.001 (3)0.010 (3)0.016 (3)
C13B0.077 (4)0.053 (4)0.078 (4)0.024 (3)0.031 (3)0.033 (4)
C14B0.047 (3)0.048 (4)0.045 (3)0.013 (3)0.005 (3)0.009 (3)
O1C0.032 (2)0.048 (2)0.050 (2)0.009 (2)0.012 (2)0.027 (2)
O2C0.052 (2)0.043 (2)0.054 (2)0.014 (2)0.019 (2)0.023 (2)
O3C0.054 (2)0.078 (3)0.073 (3)0.028 (2)0.034 (2)0.045 (2)
O4C0.070 (3)0.102 (4)0.107 (4)0.038 (3)0.053 (3)0.073 (3)
O5C0.078 (3)0.078 (3)0.080 (3)0.019 (2)0.039 (2)0.056 (3)
O6C0.068 (3)0.068 (3)0.068 (3)0.021 (2)0.023 (2)0.046 (2)
O7C0.062 (2)0.068 (3)0.076 (3)0.026 (2)0.021 (2)0.041 (2)
O8C0.044 (2)0.046 (3)0.057 (2)0.001 (2)0.0065 (19)0.024 (2)
C1C0.046 (3)0.038 (3)0.038 (3)0.006 (3)0.006 (2)0.013 (3)
C2C0.056 (4)0.046 (4)0.047 (3)0.013 (3)0.006 (3)0.027 (3)
C3C0.046 (3)0.053 (4)0.047 (3)0.019 (3)0.006 (3)0.021 (3)
C4C0.040 (3)0.047 (4)0.057 (4)0.010 (3)0.014 (3)0.018 (3)
C5C0.042 (3)0.035 (3)0.040 (3)0.002 (3)0.008 (2)0.020 (3)
C6C0.039 (3)0.035 (3)0.038 (3)0.002 (3)0.007 (2)0.009 (3)
C7C0.040 (3)0.042 (4)0.034 (3)0.002 (3)0.011 (2)0.007 (3)
C8C0.034 (3)0.041 (4)0.044 (3)0.004 (3)0.008 (2)0.013 (3)
C9C0.040 (3)0.035 (3)0.041 (3)0.002 (3)0.007 (3)0.016 (3)
C10C0.040 (3)0.050 (4)0.047 (3)0.010 (3)0.012 (3)0.023 (3)
C11C0.037 (3)0.038 (4)0.048 (3)0.003 (3)0.008 (3)0.018 (3)
C12C0.049 (3)0.049 (4)0.046 (3)0.017 (3)0.022 (3)0.025 (3)
C13C0.053 (3)0.054 (4)0.055 (3)0.005 (3)0.012 (3)0.033 (3)
C14C0.054 (4)0.056 (4)0.053 (4)0.002 (3)0.019 (3)0.024 (3)
O1D0.037 (2)0.054 (2)0.052 (2)0.0140 (2)0.018 (2)0.028 (2)
O2D0.049 (2)0.039 (2)0.063 (2)0.014 (2)0.014 (2)0.019 (2)
O3D0.048 (2)0.074 (3)0.083 (3)0.031 (2)0.036 (2)0.039 (2)
O4D0.064 (3)0.083 (4)0.103 (3)0.033 (3)0.052 (2)0.054 (3)
O5D0.072 (3)0.092 (3)0.092 (3)0.038 (2)0.047 (2)0.066 (3)
O6D0.053 (2)0.066 (3)0.064 (3)0.022 (2)0.025 (2)0.038 (2)
O7D0.050 (2)0.050 (3)0.062 (3)0.024 (2)0.026 (2)0.028 (2)
O8D0.056 (3)0.059 (3)0.067 (3)0.016 (2)0.001 (2)0.013 (2)
C1D0.036 (3)0.041 (3)0.043 (3)0.010 (3)0.017 (2)0.010 (3)
C2D0.047 (3)0.040 (4)0.044 (3)0.010 (3)0.019 (3)0.017 (3)
C3D0.037 (3)0.039 (3)0.038 (3)0.010 (3)0.010 (2)0.008 (3)
C4D0.039 (3)0.047 (4)0.045 (3)0.012 (3)0.017 (3)0.019 (3)
C5D0.037 (3)0.038 (3)0.045 (3)0.006 (3)0.012 (2)0.013 (3)
C6D0.031 (3)0.038 (3)0.046 (3)0.003 (3)0.009 (2)0.009 (3)
C7D0.035 (3)0.048 (4)0.048 (3)0.017 (3)0.016 (3)0.016 (3)
C8D0.031 (3)0.041 (4)0.046 (3)0.003 (3)0.009 (2)0.015 (3)
C9D0.033 (3)0.039 (3)0.050 (3)0.010 (3)0.008 (3)0.018 (3)
C10D0.036 (3)0.051 (4)0.059 (4)0.010 (3)0.011 (3)0.025 (3)
C11D0.047 (3)0.039 (4)0.060 (4)0.009 (3)0.006 (3)0.017 (3)
C12D0.043 (3)0.050 (4)0.069 (4)0.011 (3)0.015 (3)0.026 (3)
C13D0.080 (4)0.059 (4)0.078 (4)0.020 (4)0.020 (4)0.038 (4)
C14D0.049 (3)0.058 (4)0.063 (4)0.018 (3)0.027 (3)0.024 (3)
O10.048 (2)0.075 (3)0.100 (3)0.004 (2)0.008 (2)0.054 (3)
O20.067 (3)0.086 (3)0.090 (3)0.037 (3)0.036 (2)0.055 (3)
O30.081 (3)0.138 (5)0.148 (4)0.062 (3)0.064 (3)0.108 (4)
C10.067 (4)0.070 (5)0.064 (4)0.007 (4)0.013 (3)0.009 (4)
C20.076 (4)0.083 (5)0.098 (5)0.039 (4)0.034 (4)0.029 (4)
C30.053 (4)0.140 (7)0.104 (6)0.022 (4)0.018 (4)0.057 (5)
Geometric parameters (Å, º) top
O1A—C9A1.350 (5)O7C—C3C1.344 (6)
O1A—C5A1.375 (5)O8C—C11C1.443 (6)
O2A—C11A1.401 (6)C1C—C2C1.388 (7)
O2A—C12A1.450 (5)C1C—C6C1.453 (6)
O3A—C7A1.265 (5)C1C—C14C1.502 (6)
O4A—C14A1.281 (6)C2C—C3C1.415 (7)
O5A—C14A1.244 (6)C3C—C4C1.370 (6)
O6A—C2A1.342 (5)C4C—C5C1.392 (6)
O7A—C3A1.350 (5)C5C—C6C1.404 (6)
O8A—C11A1.417 (6)C6C—C7C1.464 (6)
C1A—C2A1.387 (6)C7C—C8C1.423 (6)
C1A—C6A1.445 (6)C8C—C9C1.328 (6)
C1A—C14A1.511 (7)C8C—C12C1.508 (6)
C2A—C3A1.429 (7)C9C—C10C1.487 (6)
C3A—C4A1.364 (6)C10C—C11C1.529 (6)
C4A—C5A1.394 (6)C11C—C13C1.508 (6)
C5A—C6A1.400 (6)O4C—H4C0.8200
C6A—C7A1.462 (6)O6C—H6C0.8200
C7A—C8A1.419 (6)O7C—H7C0.8200
C8A—C9A1.337 (6)O8C—H8C0.8200
C8A—C12A1.514 (6)C4C—H4CA0.9300
C9A—C10A1.484 (6)C10C—H10E0.9700
C10A—C11A1.525 (6)C10C—H10F0.9700
C11A—C13A1.514 (6)C12C—H12E0.9700
O4A—H4A0.8200C12C—H12F0.9700
O6A—H6A0.8200C13C—H13G0.9600
O7A—H7A0.8200C13C—H13H0.9600
O8A—H8A0.8200C13C—H13I0.9600
C4A—H4AA0.9300O1D—C9D1.353 (5)
C10A—H10G0.9700O1D—C5D1.374 (5)
C10A—H10H0.9700O2D—C12D1.425 (5)
C12A—H12G0.9700O2D—C11D1.431 (6)
C12A—H12H0.9700O3D—C7D1.276 (5)
C13A—H13A0.9600O4D—C14D1.280 (6)
C13A—H13B0.9600O5D—C14D1.233 (6)
C13A—H13C0.9600O6D—C2D1.327 (5)
O1B—C9B1.346 (5)O7D—C3D1.354 (5)
O1B—C5B1.381 (5)O8D—C11D1.414 (6)
O2B—C11B1.422 (6)C1D—C2D1.417 (6)
O2B—C12B1.433 (5)C1D—C6D1.451 (6)
O3B—C7B1.268 (5)C1D—C14D1.504 (6)
O4B—C14B1.281 (6)C2D—C3D1.406 (6)
O5B—C14B1.232 (6)C3D—C4D1.369 (6)
O6B—C2B1.356 (5)C4D—C5D1.399 (6)
O7B—C3B1.342 (5)C5D—C6D1.397 (6)
O8B—C11B1.427 (6)C6D—C7D1.449 (6)
C1B—C2B1.393 (6)C7D—C8D1.429 (6)
C1B—C6B1.453 (6)C8D—C9D1.329 (6)
C1B—C14B1.520 (6)C8D—C12D1.495 (6)
C2B—C3B1.427 (6)C9D—C10D1.489 (6)
C3B—C4B1.375 (6)C10D—C11D1.531 (6)
C4B—C5B1.385 (6)C11D—C13D1.513 (6)
C5B—C6B1.401 (6)O4D—H4D0.8200
C6B—C7B1.461 (6)O6D—H6D0.8200
C7B—C8B1.431 (6)O7D—H7D0.8200
C8B—C9B1.348 (6)O8D—H8D0.8200
C8B—C12B1.496 (6)C4D—H4DA0.9300
C9B—C10B1.494 (6)C10D—H10C0.9700
C10B—C11B1.531 (6)C10D—H10D0.9700
C11B—C13B1.518 (6)C12D—H12C0.9700
O4B—H4B0.8200C12D—H12D0.9700
O6B—H6B0.8200C13D—H13J0.9600
O7B—H7B0.8200C13D—H13K0.9600
O8B—H8B0.8200C13D—H13L0.9600
C4B—H4BA0.9300O1—C11.413 (6)
C10B—H10A0.9700O2—C21.420 (6)
C10B—H10B0.9700O3—C31.342 (6)
C12B—H12A0.9700O1—H10.8200
C12B—H12B0.9700O2—H20.8200
C13B—H13D0.9600O3—H30.8200
C13B—H13E0.9600C1—H1A0.9600
C13B—H13F0.9600C1—H1B0.9600
O1C—C9C1.359 (5)C1—H1C0.9600
O1C—C5C1.378 (5)C2—H2A0.9600
O2C—C11C1.423 (6)C2—H2B0.9600
O2C—C12C1.441 (5)C2—H2C0.9600
O3C—C7C1.268 (5)C3—H3A0.9600
O4C—C14C1.287 (6)C3—H3B0.9600
O5C—C14C1.233 (6)C3—H3C0.9600
O6C—C2C1.344 (5)
C9A—O1A—C5A119.6 (4)C3C—C4C—C5C118.3 (5)
C11A—O2A—C12A114.8 (4)O1C—C5C—C4C112.3 (4)
C2A—C1A—C6A118.8 (4)O1C—C5C—C6C122.6 (4)
C2A—C1A—C14A115.0 (4)C4C—C5C—C6C125.1 (4)
C6A—C1A—C14A126.3 (4)C5C—C6C—C1C115.9 (4)
O6A—C2A—C1A125.7 (5)C5C—C6C—C7C115.8 (4)
O6A—C2A—C3A112.7 (4)C1C—C6C—C7C128.3 (4)
C1A—C2A—C3A121.6 (5)O3C—C7C—C8C117.3 (4)
O7A—C3A—C4A119.8 (5)O3C—C7C—C6C124.6 (4)
O7A—C3A—C2A120.4 (4)C8C—C7C—C6C118.1 (4)
C4A—C3A—C2A119.8 (5)C9C—C8C—C7C121.6 (5)
C3A—C4A—C5A118.9 (5)C9C—C8C—C12C119.4 (4)
O1A—C5A—C4A112.5 (4)C7C—C8C—C12C118.6 (4)
O1A—C5A—C6A123.8 (4)C8C—C9C—O1C121.7 (4)
C4A—C5A—C6A123.8 (4)C8C—C9C—C10C124.5 (4)
C5A—C6A—C1A117.0 (4)O1C—C9C—C10C113.7 (4)
C5A—C6A—C7A114.8 (4)C9C—C10C—C11C110.8 (4)
C1A—C6A—C7A128.2 (4)O2C—C11C—O8C109.4 (4)
O3A—C7A—C8A117.8 (4)O2C—C11C—C13C107.9 (4)
O3A—C7A—C6A123.6 (4)O8C—C11C—C13C111.6 (4)
C8A—C7A—C6A118.6 (4)O2C—C11C—C10C109.6 (4)
C9A—C8A—C7A121.4 (5)O8C—C11C—C10C106.0 (4)
C9A—C8A—C12A118.9 (4)C13C—C11C—C10C112.4 (4)
C7A—C8A—C12A119.7 (4)O2C—C12C—C8C112.8 (4)
C8A—C9A—O1A121.6 (4)O5C—C14C—O4C117.7 (5)
C8A—C9A—C10A125.4 (4)O5C—C14C—C1C119.9 (5)
O1A—C9A—C10A113.0 (4)O4C—C14C—C1C122.4 (5)
C9A—C10A—C11A110.1 (4)C14C—O4C—H4C109.5
O2A—C11A—O8A109.4 (4)C2C—O6C—H6C109.5
O2A—C11A—C13A107.2 (4)C3C—O7C—H7C109.5
O8A—C11A—C13A110.0 (5)C11C—O8C—H8C109.5
O2A—C11A—C10A110.9 (4)C3C—C4C—H4CA120.8
O8A—C11A—C10A106.0 (4)C5C—C4C—H4CA120.8
C13A—C11A—C10A113.3 (4)C9C—C10C—H10E109.5
O2A—C12A—C8A111.7 (4)C11C—C10C—H10E109.5
O5A—C14A—O4A118.8 (5)C9C—C10C—H10F109.5
O5A—C14A—C1A118.9 (5)C11C—C10C—H10F109.5
O4A—C14A—C1A122.2 (5)H10E—C10C—H10F108.1
C14A—O4A—H4A109.5O2C—C12C—H12E109.0
C2A—O6A—H6A109.5C8C—C12C—H12E109.0
C3A—O7A—H7A109.5O2C—C12C—H12F109.0
C11A—O8A—H8A109.5C8C—C12C—H12F109.0
C3A—C4A—H4AA120.6H12E—C12C—H12F107.8
C5A—C4A—H4AA120.6C11C—C13C—H13G109.5
C9A—C10A—H10G109.6C11C—C13C—H13H109.5
C11A—C10A—H10G109.6H13G—C13C—H13H109.5
C9A—C10A—H10H109.6C11C—C13C—H13I109.5
C11A—C10A—H10H109.6H13G—C13C—H13I109.5
H10G—C10A—H10H108.2H13H—C13C—H13I109.5
O2A—C12A—H12G109.3C9D—O1D—C5D119.1 (4)
C8A—C12A—H12G109.3C12D—O2D—C11D114.4 (4)
O2A—C12A—H12H109.3C2D—C1D—C6D118.4 (4)
C8A—C12A—H12H109.3C2D—C1D—C14D114.9 (4)
H12G—C12A—H12H108.0C6D—C1D—C14D126.6 (4)
C11A—C13A—H13A109.5O6D—C2D—C3D114.4 (4)
C11A—C13A—H13B109.5O6D—C2D—C1D124.0 (4)
H13A—C13A—H13B109.5C3D—C2D—C1D121.6 (4)
C11A—C13A—H13C109.5O7D—C3D—C4D119.9 (4)
H13A—C13A—H13C109.5O7D—C3D—C2D120.0 (4)
H13B—C13A—H13C109.5C4D—C3D—C2D120.1 (4)
C9B—O1B—C5B119.7 (4)C3D—C4D—C5D119.2 (4)
C11B—O2B—C12B114.1 (4)O1D—C5D—C6D123.6 (4)
C2B—C1B—C6B118.5 (4)O1D—C5D—C4D112.4 (4)
C2B—C1B—C14B114.8 (4)C6D—C5D—C4D123.9 (4)
C6B—C1B—C14B126.7 (4)C5D—C6D—C7D115.2 (4)
O6B—C2B—C1B124.5 (4)C5D—C6D—C1D116.8 (4)
O6B—C2B—C3B113.2 (4)C7D—C6D—C1D127.9 (4)
C1B—C2B—C3B122.3 (4)O3D—C7D—C8D116.4 (4)
O7B—C3B—C4B120.0 (4)O3D—C7D—C6D124.5 (4)
O7B—C3B—C2B120.5 (4)C8D—C7D—C6D119.0 (4)
C4B—C3B—C2B119.5 (4)C9D—C8D—C7D120.4 (4)
C3B—C4B—C5B118.2 (4)C9D—C8D—C12D120.5 (4)
O1B—C5B—C4B111.8 (4)C7D—C8D—C12D119.2 (4)
O1B—C5B—C6B122.7 (4)C8D—C9D—O1D122.5 (4)
C4B—C5B—C6B125.5 (4)C8D—C9D—C10D124.1 (4)
C5B—C6B—C1B116.0 (4)O1D—C9D—C10D113.4 (4)
C5B—C6B—C7B116.3 (4)C9D—C10D—C11D109.9 (4)
C1B—C6B—C7B127.6 (4)O8D—C11D—O2D110.0 (4)
O3B—C7B—C8B117.8 (4)O8D—C11D—C13D111.6 (4)
O3B—C7B—C6B124.1 (4)O2D—C11D—C13D106.7 (5)
C8B—C7B—C6B118.0 (4)O8D—C11D—C10D105.8 (5)
C9B—C8B—C7B120.5 (4)O2D—C11D—C10D109.4 (4)
C9B—C8B—C12B120.8 (4)O2D—C12D—C8D112.4 (4)
C7B—C8B—C12B118.5 (4)C13D—C11D—C10D113.4 (4)
O1B—C9B—C8B122.5 (4)O5D—C14D—O4D118.5 (5)
O1B—C9B—C10B114.6 (4)O5D—C14D—C1D119.7 (5)
C8B—C9B—C10B122.7 (4)O4D—C14D—C1D121.8 (5)
C9B—C10B—C11B110.1 (4)C14D—O4D—H4D109.5
O2B—C11B—O8B109.7 (4)C2D—O6D—H6D109.5
O2B—C11B—C13B107.2 (4)C3D—O7D—H7D109.5
O8B—C11B—C13B110.3 (4)C11D—O8D—H8D109.5
O2B—C11B—C10B110.2 (4)C3D—C4D—H4DA120.4
O8B—C11B—C10B105.2 (4)C5D—C4D—H4DA120.4
C13B—C11B—C10B114.2 (4)C9D—C10D—H10C109.7
O2B—C12B—C8B113.3 (4)C11D—C10D—H10C109.7
O5B—C14B—O4B119.0 (5)C9D—C10D—H10D109.7
O5B—C14B—C1B120.1 (5)C11D—C10D—H10D109.7
O4B—C14B—C1B120.9 (5)H10C—C10D—H10D108.2
C14B—O4B—H4B109.5O2D—C12D—H12C109.1
C2B—O6B—H6B109.5C8D—C12D—H12C109.1
C3B—O7B—H7B109.5O2D—C12D—H12D109.1
C11B—O8B—H8B109.5C8D—C12D—H12D109.1
C3B—C4B—H4BA120.9H12C—C12D—H12D107.9
C5B—C4B—H4BA120.9C11D—C13D—H13J109.5
C9B—C10B—H10A109.6C11D—C13D—H13K109.5
C11B—C10B—H10A109.6H13J—C13D—H13K109.5
C9B—C10B—H10B109.6C11D—C13D—H13L109.5
C11B—C10B—H10B109.6H13J—C13D—H13L109.5
H10A—C10B—H10B108.1H13K—C13D—H13L109.5
O2B—C12B—H12A108.9C1—O1—H1109.5
C8B—C12B—H12A108.9C2—O2—H2109.5
O2B—C12B—H12B108.9C3—O3—H3109.5
C8B—C12B—H12B108.9O1—C1—H1A109.5
H12A—C12B—H12B107.7O1—C1—H1B109.5
C11B—C13B—H13D109.5H1A—C1—H1B109.5
C11B—C13B—H13E109.5O1—C1—H1C109.5
H13D—C13B—H13E109.5H1A—C1—H1C109.5
C11B—C13B—H13F109.5H1B—C1—H1C109.5
H13D—C13B—H13F109.5O2—C2—H2A109.5
H13E—C13B—H13F109.5O2—C2—H2B109.5
C9C—O1C—C5C120.0 (4)H2A—C2—H2B109.5
C11C—O2C—C12C114.0 (4)O2—C2—H2C109.5
C2C—C1C—C6C118.1 (4)H2A—C2—H2C109.5
C2C—C1C—C14C115.9 (4)H2B—C2—H2C109.5
C6C—C1C—C14C126.0 (5)O3—C3—H3A109.5
O6C—C2C—C1C124.3 (5)O3—C3—H3B109.5
O6C—C2C—C3C112.3 (4)H3A—C3—H3B109.5
C1C—C2C—C3C123.3 (4)O3—C3—H3C109.5
O7C—C3C—C4C118.9 (5)H3A—C3—H3C109.5
O7C—C3C—C2C121.8 (4)H3B—C3—H3C109.5
C4C—C3C—C2C119.2 (5)
C6A—C1A—C2A—O6A176.7 (5)C6C—C1C—C2C—O6C177.6 (5)
C14A—C1A—C2A—O6A1.7 (8)C14C—C1C—C2C—O6C1.1 (8)
C6A—C1A—C2A—C3A3.9 (8)C6C—C1C—C2C—C3C0.2 (8)
C14A—C1A—C2A—C3A177.7 (5)C14C—C1C—C2C—C3C176.7 (5)
O6A—C2A—C3A—O7A1.3 (7)O6C—C2C—C3C—O7C0.9 (8)
C1A—C2A—C3A—O7A178.2 (5)C1C—C2C—C3C—O7C179.0 (5)
O6A—C2A—C3A—C4A176.3 (5)O6C—C2C—C3C—C4C177.7 (5)
C1A—C2A—C3A—C4A4.2 (8)C1C—C2C—C3C—C4C0.4 (9)
O7A—C3A—C4A—C5A178.6 (5)O7C—C3C—C4C—C5C177.7 (5)
C2A—C3A—C4A—C5A1.0 (8)C2C—C3C—C4C—C5C1.0 (8)
C9A—O1A—C5A—C4A178.4 (4)C9C—O1C—C5C—C4C179.3 (4)
C9A—O1A—C5A—C6A1.8 (7)C9C—O1C—C5C—C6C1.7 (7)
C3A—C4A—C5A—O1A177.7 (4)C3C—C4C—C5C—O1C176.3 (4)
C3A—C4A—C5A—C6A2.5 (8)C3C—C4C—C5C—C6C2.6 (8)
O1A—C5A—C6A—C1A177.5 (4)O1C—C5C—C6C—C1C176.2 (4)
C4A—C5A—C6A—C1A2.7 (8)C4C—C5C—C6C—C1C2.6 (8)
O1A—C5A—C6A—C7A2.7 (7)O1C—C5C—C6C—C7C5.1 (7)
C4A—C5A—C6A—C7A177.1 (5)C4C—C5C—C6C—C7C176.1 (5)
C2A—C1A—C6A—C5A0.5 (7)C2C—C1C—C6C—C5C1.2 (7)
C14A—C1A—C6A—C5A178.7 (5)C14C—C1C—C6C—C5C174.9 (5)
C2A—C1A—C6A—C7A179.8 (5)C2C—C1C—C6C—C7C177.4 (5)
C14A—C1A—C6A—C7A1.6 (9)C14C—C1C—C6C—C7C6.5 (9)
C5A—C6A—C7A—O3A174.7 (6)C5C—C6C—C7C—O3C179.0 (5)
C1A—C6A—C7A—O3A5.1 (9)C1C—C6C—C7C—O3C0.4 (9)
C5A—C6A—C7A—C8A5.7 (7)C5C—C6C—C7C—C8C3.5 (7)
C1A—C6A—C7A—C8A174.5 (5)C1C—C6C—C7C—C8C177.9 (5)
O3A—C7A—C8A—C9A175.8 (6)O3C—C7C—C8C—C9C176.3 (5)
C6A—C7A—C8A—C9A4.7 (8)C6C—C7C—C8C—C9C1.4 (8)
O3A—C7A—C8A—C12A3.7 (8)O3C—C7C—C8C—C12C3.5 (7)
C6A—C7A—C8A—C12A175.8 (5)C6C—C7C—C8C—C12C174.2 (4)
C7A—C8A—C9A—O1A0.0 (9)C7C—C8C—C9C—O1C5.2 (8)
C12A—C8A—C9A—O1A179.5 (5)C12C—C8C—C9C—O1C177.9 (4)
C7A—C8A—C9A—C10A177.7 (5)C7C—C8C—C9C—C10C171.1 (5)
C12A—C8A—C9A—C10A2.8 (9)C12C—C8C—C9C—C10C1.6 (8)
C5A—O1A—C9A—C8A3.3 (7)C5C—O1C—C9C—C8C3.6 (7)
C5A—O1A—C9A—C10A174.6 (4)C5C—O1C—C9C—C10C173.0 (4)
C8A—C9A—C10A—C11A15.3 (8)C8C—C9C—C10C—C11C14.1 (8)
O1A—C9A—C10A—C11A166.8 (4)O1C—C9C—C10C—C11C162.4 (4)
C12A—O2A—C11A—O8A53.4 (5)C12C—O2C—C11C—O8C52.2 (5)
C12A—O2A—C11A—C13A172.6 (4)C12C—O2C—C11C—C13C173.7 (4)
C12A—O2A—C11A—C10A63.2 (6)C12C—O2C—C11C—C10C63.6 (5)
C9A—C10A—C11A—O2A43.6 (6)C9C—C10C—C11C—O2C44.7 (6)
C9A—C10A—C11A—O8A75.1 (5)C9C—C10C—C11C—O8C73.2 (5)
C9A—C10A—C11A—C13A164.1 (5)C9C—C10C—C11C—C13C164.7 (4)
C11A—O2A—C12A—C8A48.6 (7)C11C—O2C—C12C—C8C47.2 (6)
C9A—C8A—C12A—O2A17.2 (8)C9C—C8C—C12C—O2C13.4 (7)
C7A—C8A—C12A—O2A163.3 (5)C7C—C8C—C12C—O2C173.7 (4)
C2A—C1A—C14A—O5A3.7 (8)C2C—C1C—C14C—O5C0.5 (8)
C6A—C1A—C14A—O5A174.6 (5)C6C—C1C—C14C—O5C176.7 (5)
C2A—C1A—C14A—O4A174.5 (5)C2C—C1C—C14C—O4C178.3 (6)
C6A—C1A—C14A—O4A7.3 (9)C6C—C1C—C14C—O4C2.1 (9)
C6B—C1B—C2B—O6B178.7 (5)C6D—C1D—C2D—O6D178.4 (5)
C14B—C1B—C2B—O6B1.7 (7)C14D—C1D—C2D—O6D0.7 (8)
C6B—C1B—C2B—C3B0.6 (7)C6D—C1D—C2D—C3D1.5 (8)
C14B—C1B—C2B—C3B179.0 (5)C14D—C1D—C2D—C3D179.3 (5)
O6B—C2B—C3B—O7B0.4 (7)O6D—C2D—C3D—O7D1.7 (7)
C1B—C2B—C3B—O7B179.8 (5)C1D—C2D—C3D—O7D178.4 (5)
O6B—C2B—C3B—C4B178.8 (4)O6D—C2D—C3D—C4D177.5 (5)
C1B—C2B—C3B—C4B0.6 (8)C1D—C2D—C3D—C4D2.4 (8)
O7B—C3B—C4B—C5B179.5 (5)O7D—C3D—C4D—C5D179.5 (5)
C2B—C3B—C4B—C5B0.3 (7)C2D—C3D—C4D—C5D1.3 (8)
C9B—O1B—C5B—C4B179.2 (4)C9D—O1D—C5D—C6D4.7 (7)
C9B—O1B—C5B—C6B2.1 (7)C9D—O1D—C5D—C4D178.7 (4)
C3B—C4B—C5B—O1B178.7 (4)C3D—C4D—C5D—O1D177.4 (4)
C3B—C4B—C5B—C6B0.0 (8)C3D—C4D—C5D—C6D0.8 (8)
O1B—C5B—C6B—C1B178.5 (4)O1D—C5D—C6D—C7D3.3 (7)
C4B—C5B—C6B—C1B0.1 (7)C4D—C5D—C6D—C7D179.6 (5)
O1B—C5B—C6B—C7B2.6 (7)O1D—C5D—C6D—C1D177.8 (4)
C4B—C5B—C6B—C7B178.8 (5)C4D—C5D—C6D—C1D1.6 (8)
C2B—C1B—C6B—C5B0.4 (7)C2D—C1D—C6D—C5D0.4 (7)
C14B—C1B—C6B—C5B179.2 (5)C14D—C1D—C6D—C5D178.6 (5)
C2B—C1B—C6B—C7B178.4 (5)C2D—C1D—C6D—C7D179.1 (5)
C14B—C1B—C6B—C7B2.0 (8)C14D—C1D—C6D—C7D0.1 (9)
C5B—C6B—C7B—O3B177.9 (5)C5D—C6D—C7D—O3D177.6 (5)
C1B—C6B—C7B—O3B3.3 (9)C1D—C6D—C7D—O3D3.7 (9)
C5B—C6B—C7B—C8B0.3 (7)C5D—C6D—C7D—C8D0.1 (7)
C1B—C6B—C7B—C8B178.4 (5)C1D—C6D—C7D—C8D178.7 (5)
O3B—C7B—C8B—C9B174.5 (5)O3D—C7D—C8D—C9D175.8 (5)
C6B—C7B—C8B—C9B3.9 (7)C6D—C7D—C8D—C9D1.9 (8)
O3B—C7B—C8B—C12B0.2 (7)O3D—C7D—C8D—C12D3.8 (7)
C6B—C7B—C8B—C12B178.6 (5)C6D—C7D—C8D—C12D178.5 (5)
C5B—O1B—C9B—C8B1.7 (7)C7D—C8D—C9D—O1D0.7 (8)
C5B—O1B—C9B—C10B173.7 (4)C12D—C8D—C9D—O1D179.7 (5)
C7B—C8B—C9B—O1B4.7 (8)C7D—C8D—C9D—C10D177.4 (5)
C12B—C8B—C9B—O1B179.3 (4)C12D—C8D—C9D—C10D2.2 (8)
C7B—C8B—C9B—C10B170.4 (5)C5D—O1D—C9D—C8D2.5 (7)
C12B—C8B—C9B—C10B4.2 (8)C5D—O1D—C9D—C10D179.2 (4)
O1B—C9B—C10B—C11B160.3 (4)C8D—C9D—C10D—C11D14.9 (8)
C8B—C9B—C10B—C11B15.1 (7)O1D—C9D—C10D—C11D163.4 (5)
C12B—O2B—C11B—O8B51.6 (5)C12D—O2D—C11D—O8D51.4 (5)
C12B—O2B—C11B—C13B171.3 (4)C12D—O2D—C11D—C13D172.6 (4)
C12B—O2B—C11B—C10B63.8 (5)C12D—O2D—C11D—C10D64.4 (5)
C9B—C10B—C11B—O2B47.3 (6)C9D—C10D—C11D—O8D72.8 (5)
C9B—C10B—C11B—O8B70.8 (5)C9D—C10D—C11D—O2D45.6 (6)
C9B—C10B—C11B—C13B168.1 (5)C9D—C10D—C11D—C13D164.6 (5)
C11B—O2B—C12B—C8B43.2 (6)C11D—O2D—C12D—C8D46.3 (6)
C9B—C8B—C12B—O2B8.4 (7)C9D—C8D—C12D—O2D12.0 (7)
C7B—C8B—C12B—O2B176.8 (4)C7D—C8D—C12D—O2D168.4 (4)
C2B—C1B—C14B—O5B5.5 (7)C2D—C1D—C14D—O5D0.5 (8)
C6B—C1B—C14B—O5B174.9 (5)C6D—C1D—C14D—O5D178.5 (5)
C2B—C1B—C14B—O4B175.3 (5)C2D—C1D—C14D—O4D179.6 (5)
C6B—C1B—C14B—O4B4.2 (8)C6D—C1D—C14D—O4D1.3 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4A—H4A···O3A0.821.572.389 (5)173
O6A—H6A···O5A0.821.732.443 (5)144
O8A—H8A···O8B0.822.062.860 (5)166
O4B—H4B···O3B0.821.562.373 (5)168
O6B—H6B···O5B0.821.732.449 (5)146
O4C—H4C···O3C0.821.592.405 (5)176
O6C—H6C···O5C0.821.732.456 (5)147
O4D—H4D···O3D0.821.582.386 (5)168
O6D—H6D···O5D0.821.702.435 (5)148
O7D—H7D···O20.821.852.618 (4)155
O8D—H8D···O7B0.822.102.869 (5)155
O7A—H7A···O8Ci0.822.042.768 (5)148
O7B—H7B···O1ii0.821.902.653 (5)153
O8B—H8B···O7Diii0.822.072.852 (4)159
O7C—H7C···O3iv0.821.902.655 (5)152
O8C—H8C···O5Bv0.822.233.031 (5)166
O1—H1···O5Avi0.821.982.786 (5)167
O2—H2···O5Cvii0.821.972.789 (5)175
O3—H3···O5Dviii0.822.032.850 (5)176
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) x1, y, z; (iv) x, y1, z; (v) x, y+1, z; (vi) x+1, y1, z; (vii) x+1, y, z+1; (viii) x+1, y+1, z+1.
 

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