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The title compound, C40H58O4, a lupane triterpene, was isolated from the hypocotyls of Ceriops tagal (Perr.) C. B. Robinson. There are two crystallographically independent mol­ecules in the asymmetric unit. In both mol­ecules, the cyclo­pentane ring adopts an envelope conformation. The mol­ecular structure is stabilized by O—H...O and C—H...O hydrogen bonds. C—H...O inter­molecular hydrogen bonds link the mol­ecules into chains along the a axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805025584/ci6628sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805025584/ci6628Isup2.hkl
Contains datablock I

CCDC reference: 283776

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.089
  • wR factor = 0.264
  • Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O4A - H4AA ... ?
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.264 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT084_ALERT_2_C High R2 Value .................................. 0.26 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.58 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.59 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.89 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.61 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36A PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C36B PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22A PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT412_ALERT_2_C Short Intra XH3 .. XHn H15D .. H28E .. 1.85 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H7AA .. H29F .. 1.89 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 20 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C40 H58 O4
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 6171 Count of symmetry unique reflns 6171 Completeness (_total/calc) 100.00% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 17 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

1-Isopropenyl-3a,5a,5 b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen- 9-yl 4-hydroxy-3-methoxycinnamate top
Crystal data top
C40H58O4F(000) = 1320
Mr = 602.86Dx = 1.164 Mg m3
Monoclinic, P21Melting point = 502–503 K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 7.9738 (17) ÅCell parameters from 17061 reflections
b = 36.351 (8) Åθ = 1.7–25.0°
c = 11.875 (3) ŵ = 0.07 mm1
β = 92.012 (3)°T = 293 K
V = 3439.9 (14) Å3Block, colourless
Z = 40.56 × 0.29 × 0.20 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
6145 independent reflections
Radiation source: fine-focus sealed tube5155 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
Detector resolution: 8.33 pixels mm-1θmax = 25.0°, θmin = 1.7°
ω scansh = 99
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 4043
Tmin = 0.960, Tmax = 0.985l = 1214
17061 measured reflections
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)] = 0.089Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.264H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.1917P)2 + 1.227P]
where P = (Fo2 + 2Fc2)/3
6145 reflections(Δ/σ)max = 0.001
811 parametersΔρmax = 0.60 e Å3
1 restraintΔρmin = 0.32 e Å3
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
O1B0.0674 (6)0.28008 (12)0.7036 (4)0.0508 (11)
O2B0.1583 (7)0.26499 (15)0.5969 (5)0.0675 (14)
O3B0.1539 (10)0.47395 (18)0.6101 (6)0.089 (2)
O4B0.4778 (12)0.4868 (2)0.5779 (6)0.106 (3)
H4BA0.39860.50110.57400.159*
C1B0.1187 (8)0.18013 (18)0.7890 (6)0.0443 (14)
H1BA0.07860.16850.71950.053*
H1BB0.07220.16660.85100.053*
C2B0.0531 (9)0.21922 (19)0.7914 (7)0.0526 (16)
H2BA0.06790.21900.77990.063*
H2BB0.07920.23000.86470.063*
C3B0.1303 (8)0.24224 (16)0.7012 (6)0.0457 (14)
H3BA0.09410.23170.62840.055*
C4B0.3202 (8)0.24367 (17)0.7037 (5)0.0446 (14)
C5B0.3833 (8)0.20272 (16)0.7062 (5)0.0380 (12)
H5BA0.34130.19240.63440.046*
C6B0.3094 (8)0.17698 (16)0.7972 (5)0.0374 (12)
C7B0.3613 (7)0.13674 (15)0.7640 (5)0.0367 (12)
H7BA0.30780.13270.68950.044*
C8B0.5510 (7)0.13025 (16)0.7474 (5)0.0379 (12)
C9B0.6210 (8)0.15972 (19)0.6686 (6)0.0501 (16)
H9BA0.74240.15790.66980.060*
H9BB0.57990.15500.59220.060*
C10B0.5712 (8)0.19882 (18)0.7022 (6)0.0466 (14)
H10C0.62160.20460.77570.056*
H10D0.61390.21620.64830.056*
C11B0.2887 (8)0.10674 (17)0.8392 (6)0.0457 (15)
H11A0.16880.11050.84390.055*
H11B0.33840.10900.91460.055*
C12B0.3210 (8)0.06720 (16)0.7946 (6)0.0444 (14)
H12A0.28240.04930.84860.053*
H12B0.25780.06350.72420.053*
C13B0.5053 (7)0.06128 (16)0.7761 (5)0.0370 (12)
H13A0.56520.06540.84850.044*
C14B0.5730 (8)0.08996 (17)0.6906 (5)0.0415 (13)
C15B0.7589 (8)0.08280 (19)0.6637 (6)0.0499 (15)
H15A0.78910.09850.60140.060*
H15B0.82920.08960.72860.060*
C16B0.7955 (9)0.0426 (2)0.6330 (7)0.0545 (17)
H16A0.91500.03940.62380.065*
H16B0.73810.03650.56200.065*
C17B0.7361 (8)0.01639 (17)0.7259 (6)0.0470 (15)
C18B0.5470 (8)0.02212 (17)0.7378 (5)0.0421 (14)
H18A0.49390.01880.66290.050*
C19B0.4940 (8)0.01092 (17)0.8108 (6)0.0445 (14)
H19A0.52010.00490.89000.053*
C20B0.6151 (10)0.0423 (2)0.7751 (8)0.0612 (19)
H20A0.67440.05240.84070.073*
H20D0.55260.06190.73740.073*
C21B0.7383 (9)0.0249 (2)0.6955 (8)0.0605 (19)
H21A0.70230.02870.61750.073*
H21B0.84980.03520.70750.073*
C22B0.3125 (8)0.02324 (17)0.8009 (6)0.0470 (15)
C23B0.2311 (10)0.0328 (2)0.8924 (7)0.0600 (18)
H23C0.12300.04230.88530.072*
H23D0.28240.02990.96340.072*
C24B0.2383 (10)0.0271 (2)0.6857 (7)0.0609 (19)
H24A0.12800.03750.68940.091*
H24B0.30760.04300.64240.091*
H24F0.23100.00340.65050.091*
C25B0.3912 (10)0.26715 (19)0.8011 (8)0.062 (2)
H25A0.35700.29230.79020.093*
H25B0.51150.26570.80320.093*
H25C0.34960.25820.87080.093*
C26B0.3738 (10)0.2613 (2)0.5928 (7)0.0595 (18)
H26A0.30980.28320.57870.089*
H26B0.35410.24420.53190.089*
H26C0.49110.26730.59850.089*
C27B0.3661 (11)0.1867 (2)0.9204 (6)0.0562 (18)
H27A0.29820.20640.94730.084*
H27B0.48160.19410.92230.084*
H27C0.35350.16540.96750.084*
C28B0.6572 (9)0.1319 (2)0.8580 (6)0.0536 (16)
H28A0.65630.15650.88720.080*
H28B0.77050.12470.84380.080*
H28C0.61110.11540.91190.080*
C29B0.4749 (10)0.0874 (2)0.5777 (5)0.0521 (16)
H29A0.49620.06400.54340.078*
H29B0.50990.10670.52880.078*
H29C0.35700.08970.59000.078*
C30B0.8411 (9)0.0223 (2)0.8330 (7)0.0599 (18)
H30A0.81830.04620.86290.090*
H30B0.95790.02050.81680.090*
H30C0.81380.00390.88730.090*
C31B0.0761 (8)0.28741 (18)0.6469 (6)0.0460 (15)
C32B0.1152 (9)0.32686 (19)0.6510 (6)0.0510 (16)
H32A0.03570.34290.68220.061*
C33B0.2582 (9)0.3401 (2)0.6122 (6)0.0554 (17)
H33A0.33580.32270.58610.067*
C34B0.3145 (9)0.3790 (2)0.6037 (6)0.0545 (17)
C35B0.4810 (12)0.3863 (2)0.5862 (7)0.068 (2)
H35A0.55840.36720.57880.082*
C36B0.5340 (14)0.4235 (4)0.5794 (8)0.089 (3)
H36B0.64700.42900.56690.106*
C37B0.4184 (16)0.4516 (3)0.5914 (6)0.076 (3)
C38B0.2523 (13)0.4443 (2)0.6060 (6)0.067 (2)
C39B0.1998 (11)0.4077 (2)0.6140 (6)0.0562 (18)
H39A0.08650.40250.62630.067*
C40B0.0214 (16)0.4695 (3)0.5954 (9)0.089 (3)
H40A0.06920.49260.57400.134*
H40B0.03900.45160.53760.134*
H40C0.07420.46130.66490.134*
O1A1.3004 (7)0.05753 (13)0.2018 (4)0.0561 (12)
O2A1.5106 (7)0.07228 (15)0.0890 (5)0.0625 (13)
O3A1.5410 (13)0.13643 (15)0.1202 (6)0.096 (2)
O4A1.8674 (14)0.1463 (2)0.1059 (8)0.119 (3)
H4AA1.96050.14640.07860.179*
C1A1.2437 (8)0.15721 (17)0.2857 (6)0.0470 (15)
H1AA1.27200.16870.21510.056*
H1AB1.29630.17150.34630.056*
C2A1.3158 (9)0.1184 (2)0.2892 (7)0.0538 (16)
H2AA1.29650.10740.36200.065*
H2AB1.43590.11940.27920.065*
C3A1.2324 (9)0.09484 (16)0.1956 (5)0.0447 (15)
H3AA1.26110.10540.12280.054*
C4A1.0452 (8)0.09258 (17)0.1992 (6)0.0444 (14)
C5A0.9731 (8)0.13220 (16)0.2052 (5)0.0430 (14)
H5AA1.00310.14340.13350.052*
C6A1.0539 (8)0.15861 (16)0.2969 (5)0.0414 (13)
C7A0.9872 (8)0.19874 (16)0.2611 (5)0.0386 (13)
H7AA1.02950.20300.18570.046*
C8A0.7953 (8)0.20311 (17)0.2480 (5)0.0406 (13)
C9A0.7220 (9)0.1725 (2)0.1697 (7)0.0553 (18)
H9AA0.60060.17300.17160.066*
H9AB0.75300.17750.09290.066*
C10A0.7837 (9)0.13402 (19)0.2032 (7)0.0543 (17)
H10A0.74410.12790.27720.065*
H10B0.73800.11610.14990.065*
C11A1.0646 (8)0.22979 (19)0.3358 (6)0.0512 (16)
H11C1.02690.22710.41210.061*
H11D1.18590.22750.33790.061*
C12A1.0150 (8)0.26809 (17)0.2911 (6)0.0472 (15)
H12C1.05630.28660.34390.057*
H12D1.06790.27230.21990.057*
C13A0.8275 (8)0.27221 (16)0.2743 (5)0.0398 (13)
H13B0.77740.26770.34720.048*
C14A0.7570 (8)0.24265 (18)0.1904 (5)0.0421 (14)
C15A0.5661 (10)0.2477 (2)0.1697 (6)0.0574 (18)
H15C0.52860.23130.10960.069*
H15D0.50970.24050.23730.069*
C16A0.5125 (10)0.2868 (2)0.1384 (6)0.0588 (18)
H16C0.55640.29330.06580.071*
H16D0.39110.28820.13220.071*
C17A0.5775 (9)0.3140 (2)0.2272 (6)0.0531 (16)
C18A0.7700 (8)0.31095 (18)0.2342 (5)0.0454 (14)
H18B0.81100.31470.15820.054*
C19A0.8248 (10)0.34466 (19)0.3068 (6)0.0540 (17)
H19D0.81670.33800.38640.065*
C20A0.6893 (11)0.3741 (2)0.2777 (8)0.066 (2)
H20B0.63950.38310.34580.080*
H20C0.73830.39470.23880.080*
C21A0.5562 (11)0.3549 (2)0.2013 (7)0.064 (2)
H21C0.44430.36310.21850.077*
H21D0.57540.35980.12250.077*
C22A0.9978 (10)0.36030 (19)0.2894 (7)0.0601 (19)
C23A1.0987 (12)0.3702 (3)0.3786 (10)0.083 (3)
H23A1.20180.38130.36670.100*
H23B1.06480.36600.45160.100*
C24A1.0480 (13)0.3666 (4)0.1737 (10)0.094 (3)
H24C1.14410.38260.17430.142*
H24D0.95710.37790.13130.142*
H24E1.07590.34360.13960.142*
C25A0.9879 (11)0.0674 (2)0.2944 (10)0.076 (3)
H25D1.03290.07640.36530.115*
H25E1.02740.04290.28210.115*
H25F0.86750.06740.29540.115*
C26A0.9829 (11)0.0744 (2)0.0869 (8)0.068 (2)
H26D1.03800.05120.07820.102*
H26E1.00830.09020.02500.102*
H26F0.86380.07060.08830.102*
C27A1.0147 (11)0.1487 (2)0.4188 (6)0.0590 (18)
H27D1.07430.12670.44050.089*
H27E0.89630.14470.42430.089*
H27F1.04900.16850.46780.089*
C28A0.7060 (9)0.2010 (2)0.3611 (6)0.0539 (16)
H28D0.70170.17580.38550.081*
H28E0.59390.21040.35130.081*
H28F0.76670.21540.41660.081*
C29A0.8390 (11)0.2456 (2)0.0743 (6)0.064 (2)
H29D0.82680.27030.04630.096*
H29E0.78500.22880.02230.096*
H29F0.95610.23960.08250.096*
C30A0.4915 (9)0.3061 (2)0.3375 (7)0.0578 (18)
H30D0.37230.30880.32610.087*
H30E0.53110.32320.39410.087*
H30F0.51690.28150.36160.087*
C31A1.4362 (9)0.04991 (19)0.1455 (6)0.0505 (16)
C32A1.4804 (10)0.0104 (2)0.1507 (6)0.0555 (17)
H32B1.40320.00620.17830.067*
C33A1.6243 (11)0.0018 (2)0.1176 (6)0.0581 (18)
H33B1.69860.01580.09250.070*
C34A1.6839 (11)0.0403 (2)0.1152 (6)0.0602 (19)
C35A1.8536 (13)0.0466 (3)0.1044 (8)0.077 (2)
H35B1.92630.02670.10010.092*
C36A1.9171 (16)0.0819 (4)0.1000 (9)0.100 (4)
H36A2.03110.08590.09110.120*
C37A1.8084 (16)0.1108 (3)0.1090 (7)0.084 (3)
C38A1.6358 (14)0.1049 (2)0.1167 (7)0.074 (2)
C39A1.5748 (13)0.0698 (2)0.1215 (7)0.069 (2)
H39B1.46050.06570.12880.083*
C40A1.365 (2)0.1336 (3)0.1134 (10)0.100 (4)
H40D1.31660.15730.12630.151*
H40E1.33030.12500.03990.151*
H40F1.32870.11660.16930.151*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1B0.062 (3)0.029 (2)0.060 (3)0.0021 (19)0.013 (2)0.0015 (19)
O2B0.063 (3)0.043 (3)0.095 (4)0.001 (2)0.018 (3)0.003 (3)
O3B0.128 (6)0.054 (4)0.087 (4)0.024 (4)0.017 (4)0.005 (3)
O4B0.169 (7)0.073 (5)0.076 (4)0.068 (5)0.009 (5)0.015 (4)
C1B0.046 (4)0.036 (3)0.052 (3)0.006 (3)0.010 (3)0.001 (3)
C2B0.049 (4)0.045 (4)0.064 (4)0.006 (3)0.004 (3)0.004 (3)
C3B0.053 (4)0.023 (3)0.060 (4)0.003 (3)0.007 (3)0.000 (3)
C4B0.054 (4)0.029 (3)0.050 (3)0.002 (3)0.008 (3)0.005 (3)
C5B0.051 (3)0.028 (3)0.035 (3)0.005 (2)0.001 (2)0.007 (2)
C6B0.050 (3)0.028 (3)0.034 (3)0.006 (2)0.003 (2)0.001 (2)
C7B0.045 (3)0.028 (3)0.037 (3)0.005 (2)0.002 (2)0.006 (2)
C8B0.036 (3)0.027 (3)0.051 (3)0.002 (2)0.000 (2)0.004 (2)
C9B0.038 (3)0.046 (4)0.067 (4)0.000 (3)0.012 (3)0.008 (3)
C10B0.048 (4)0.039 (3)0.053 (3)0.009 (3)0.004 (3)0.008 (3)
C11B0.046 (3)0.032 (3)0.061 (4)0.002 (3)0.020 (3)0.009 (3)
C12B0.047 (3)0.028 (3)0.059 (4)0.001 (2)0.006 (3)0.010 (3)
C13B0.041 (3)0.028 (3)0.042 (3)0.001 (2)0.000 (2)0.001 (2)
C14B0.045 (3)0.037 (3)0.042 (3)0.000 (3)0.001 (2)0.003 (3)
C15B0.049 (4)0.043 (4)0.058 (4)0.000 (3)0.010 (3)0.007 (3)
C16B0.042 (4)0.056 (4)0.067 (4)0.008 (3)0.018 (3)0.009 (3)
C17B0.051 (4)0.033 (3)0.057 (4)0.003 (3)0.003 (3)0.000 (3)
C18B0.044 (3)0.036 (3)0.046 (3)0.001 (3)0.003 (3)0.002 (3)
C19B0.051 (4)0.033 (3)0.049 (3)0.005 (3)0.003 (3)0.001 (3)
C20B0.055 (4)0.036 (4)0.092 (5)0.006 (3)0.000 (4)0.004 (4)
C21B0.048 (4)0.050 (4)0.084 (5)0.012 (3)0.006 (3)0.017 (4)
C22B0.042 (3)0.036 (3)0.063 (4)0.009 (3)0.002 (3)0.001 (3)
C23B0.058 (4)0.048 (4)0.075 (5)0.001 (3)0.005 (4)0.008 (4)
C24B0.056 (4)0.057 (4)0.069 (4)0.015 (3)0.005 (3)0.001 (4)
C25B0.067 (5)0.031 (3)0.087 (5)0.010 (3)0.016 (4)0.009 (3)
C26B0.062 (5)0.049 (4)0.068 (4)0.003 (3)0.004 (3)0.020 (4)
C27B0.077 (5)0.048 (4)0.043 (3)0.007 (3)0.004 (3)0.001 (3)
C28B0.054 (4)0.042 (4)0.064 (4)0.000 (3)0.009 (3)0.004 (3)
C29B0.069 (4)0.047 (4)0.040 (3)0.005 (3)0.004 (3)0.000 (3)
C30B0.046 (4)0.051 (4)0.081 (5)0.007 (3)0.009 (3)0.001 (4)
C31B0.047 (4)0.033 (3)0.057 (4)0.001 (3)0.002 (3)0.004 (3)
C32B0.045 (4)0.040 (4)0.068 (4)0.004 (3)0.004 (3)0.000 (3)
C33B0.060 (4)0.050 (4)0.056 (4)0.003 (3)0.004 (3)0.001 (3)
C34B0.060 (4)0.055 (4)0.049 (3)0.014 (3)0.002 (3)0.005 (3)
C35B0.081 (6)0.068 (5)0.055 (4)0.021 (4)0.000 (4)0.012 (4)
C36B0.086 (7)0.115 (9)0.066 (5)0.057 (7)0.002 (5)0.015 (5)
C37B0.128 (9)0.057 (5)0.045 (4)0.043 (6)0.012 (4)0.008 (4)
C38B0.110 (7)0.047 (5)0.045 (4)0.023 (4)0.009 (4)0.000 (3)
C39B0.072 (5)0.053 (4)0.044 (3)0.020 (4)0.002 (3)0.008 (3)
C40B0.131 (9)0.055 (5)0.082 (6)0.003 (5)0.015 (6)0.004 (4)
O1A0.069 (3)0.035 (2)0.065 (3)0.004 (2)0.014 (2)0.003 (2)
O2A0.061 (3)0.053 (3)0.074 (3)0.003 (2)0.011 (2)0.005 (3)
O3A0.171 (8)0.028 (3)0.090 (5)0.013 (4)0.025 (5)0.002 (3)
O4A0.182 (9)0.074 (5)0.103 (6)0.059 (5)0.026 (6)0.014 (4)
C1A0.054 (4)0.030 (3)0.057 (4)0.006 (3)0.010 (3)0.002 (3)
C2A0.045 (4)0.048 (4)0.068 (4)0.002 (3)0.004 (3)0.007 (3)
C3A0.072 (4)0.022 (3)0.041 (3)0.001 (3)0.004 (3)0.001 (2)
C4A0.052 (4)0.030 (3)0.052 (3)0.002 (3)0.003 (3)0.002 (3)
C5A0.048 (4)0.031 (3)0.050 (3)0.007 (2)0.002 (3)0.007 (3)
C6A0.050 (4)0.030 (3)0.043 (3)0.007 (2)0.002 (3)0.004 (2)
C7A0.055 (4)0.029 (3)0.032 (3)0.010 (3)0.006 (2)0.008 (2)
C8A0.053 (4)0.037 (3)0.032 (3)0.009 (3)0.000 (2)0.005 (2)
C9A0.041 (4)0.049 (4)0.075 (5)0.002 (3)0.012 (3)0.012 (3)
C10A0.056 (4)0.037 (4)0.070 (4)0.012 (3)0.002 (3)0.015 (3)
C11A0.043 (4)0.045 (4)0.066 (4)0.003 (3)0.011 (3)0.021 (3)
C12A0.050 (4)0.034 (3)0.058 (4)0.003 (3)0.004 (3)0.011 (3)
C13A0.053 (4)0.034 (3)0.033 (3)0.007 (3)0.001 (2)0.004 (2)
C14A0.049 (3)0.044 (3)0.033 (3)0.002 (3)0.001 (2)0.010 (2)
C15A0.066 (5)0.052 (4)0.053 (4)0.003 (3)0.009 (3)0.012 (3)
C16A0.055 (4)0.067 (5)0.054 (4)0.014 (3)0.008 (3)0.000 (3)
C17A0.064 (4)0.055 (4)0.040 (3)0.011 (3)0.001 (3)0.010 (3)
C18A0.058 (4)0.041 (4)0.038 (3)0.002 (3)0.008 (3)0.008 (3)
C19A0.065 (5)0.039 (4)0.059 (4)0.002 (3)0.013 (3)0.001 (3)
C20A0.076 (5)0.045 (4)0.078 (5)0.004 (4)0.012 (4)0.000 (4)
C21A0.072 (5)0.058 (5)0.062 (4)0.017 (4)0.000 (4)0.009 (4)
C22A0.065 (5)0.034 (3)0.082 (5)0.000 (3)0.012 (4)0.001 (3)
C23A0.075 (6)0.072 (6)0.103 (7)0.013 (5)0.010 (5)0.033 (5)
C24A0.075 (6)0.115 (9)0.094 (7)0.024 (6)0.018 (5)0.024 (6)
C25A0.071 (5)0.044 (4)0.116 (7)0.004 (4)0.026 (5)0.016 (4)
C26A0.073 (5)0.046 (4)0.084 (5)0.008 (4)0.005 (4)0.028 (4)
C27A0.086 (5)0.042 (4)0.049 (4)0.002 (3)0.004 (3)0.009 (3)
C28A0.055 (4)0.045 (4)0.062 (4)0.001 (3)0.014 (3)0.005 (3)
C29A0.086 (6)0.064 (5)0.043 (4)0.012 (4)0.008 (3)0.009 (3)
C30A0.045 (4)0.062 (5)0.067 (4)0.004 (3)0.008 (3)0.001 (4)
C31A0.053 (4)0.040 (4)0.059 (4)0.001 (3)0.002 (3)0.003 (3)
C32A0.073 (5)0.041 (4)0.053 (4)0.005 (3)0.004 (3)0.001 (3)
C33A0.077 (5)0.049 (4)0.048 (4)0.004 (4)0.001 (3)0.006 (3)
C34A0.084 (6)0.054 (4)0.042 (3)0.012 (4)0.005 (3)0.004 (3)
C35A0.080 (6)0.079 (6)0.071 (5)0.013 (5)0.000 (4)0.006 (5)
C36A0.098 (8)0.122 (10)0.080 (6)0.060 (8)0.013 (6)0.009 (6)
C37A0.128 (9)0.070 (6)0.053 (5)0.041 (6)0.012 (5)0.007 (4)
C38A0.122 (8)0.053 (5)0.048 (4)0.018 (5)0.012 (4)0.002 (3)
C39A0.100 (7)0.052 (5)0.054 (4)0.015 (4)0.009 (4)0.005 (4)
C40A0.159 (12)0.047 (5)0.098 (7)0.010 (6)0.044 (7)0.022 (5)
Geometric parameters (Å, º) top
O1B—C31B1.334 (8)O1A—C31A1.322 (9)
O1B—C3B1.465 (7)O1A—C3A1.462 (7)
O2B—C31B1.191 (8)O2A—C31A1.221 (9)
O3B—C38B1.334 (12)O3A—C38A1.375 (12)
O3B—C40B1.424 (13)O3A—C40A1.405 (15)
O4B—C37B1.371 (10)O4A—C37A1.374 (12)
O4B—H4BA0.82O4A—H4AA0.82
C1B—C2B1.515 (9)C1A—C2A1.523 (10)
C1B—C6B1.525 (9)C1A—C6A1.525 (9)
C1B—H1BA0.97C1A—H1AA0.97
C1B—H1BB0.97C1A—H1AB0.97
C2B—C3B1.507 (10)C2A—C3A1.536 (9)
C2B—H2BA0.97C2A—H2AA0.97
C2B—H2BB0.97C2A—H2AB0.97
C3B—C4B1.514 (9)C3A—C4A1.497 (9)
C3B—H3BA0.98C3A—H3AA0.98
C4B—C25B1.530 (10)C4A—C25A1.536 (11)
C4B—C26B1.539 (10)C4A—C5A1.553 (8)
C4B—C5B1.571 (8)C4A—C26A1.554 (10)
C5B—C10B1.507 (9)C5A—C10A1.511 (10)
C5B—C6B1.561 (8)C5A—C6A1.573 (8)
C5B—H5BA0.98C5A—H5AA0.98
C6B—C27B1.555 (9)C6A—C27A1.534 (9)
C6B—C7B1.574 (8)C6A—C7A1.605 (9)
C7B—C11B1.535 (8)C7A—C8A1.541 (9)
C7B—C8B1.551 (8)C7A—C11A1.550 (8)
C7B—H7BA0.98C7A—H7AA0.9800
C8B—C28B1.538 (9)C8A—C28A1.543 (9)
C8B—C9B1.540 (9)C8A—C9A1.552 (9)
C8B—C14B1.625 (8)C8A—C14A1.617 (9)
C9B—C10B1.533 (10)C9A—C10A1.529 (10)
C9B—H9BA0.97C9A—H9AA0.97
C9B—H9BB0.97C9A—H9AB0.97
C10B—H10C0.97C10A—H10A0.97
C10B—H10D0.97C10A—H10B0.97
C11B—C12B1.556 (9)C11A—C12A1.536 (10)
C11B—H11A0.97C11A—H11C0.97
C11B—H11B0.97C11A—H11D0.97
C12B—C13B1.509 (9)C12A—C13A1.509 (9)
C12B—H12A0.97C12A—H12C0.97
C12B—H12B0.97C12A—H12D0.97
C13B—C18B1.534 (8)C13A—C18A1.551 (9)
C13B—C14B1.565 (8)C13A—C14A1.558 (8)
C13B—H13A0.98C13A—H13B0.98
C14B—C29B1.532 (9)C14A—C15A1.545 (10)
C14B—C15B1.549 (9)C14A—C29A1.550 (9)
C15B—C16B1.537 (10)C15A—C16A1.526 (11)
C15B—H15A0.97C15A—H15C0.97
C15B—H15B0.97C15A—H15D0.97
C16B—C17B1.544 (10)C16A—C17A1.522 (11)
C16B—H16A0.97C16A—H16C0.97
C16B—H16B0.97C16A—H16D0.97
C17B—C30B1.514 (10)C17A—C30A1.526 (10)
C17B—C18B1.534 (9)C17A—C21A1.527 (11)
C17B—C21B1.544 (10)C17A—C18A1.538 (10)
C18B—C19B1.549 (9)C18A—C19A1.552 (10)
C18B—H18A0.98C18A—H18B0.98
C19B—C22B1.515 (9)C19A—C22A1.513 (11)
C19B—C20B1.562 (9)C19A—C20A1.550 (11)
C19B—H19A0.98C19A—H19D0.98
C20B—C21B1.525 (12)C20A—C21A1.540 (13)
C20B—H20A0.97C20A—H20B0.97
C20B—H20D0.97C20A—H20C0.97
C21B—H21A0.97C21A—H21C0.97
C21B—H21B0.97C21A—H21D0.97
C22B—C23B1.331 (11)C22A—C23A1.356 (13)
C22B—C24B1.477 (11)C22A—C24A1.462 (13)
C23B—H23C0.93C23A—H23A0.93
C23B—H23D0.93C23A—H23B0.93
C24B—H24A0.96C24A—H24C0.96
C24B—H24B0.96C24A—H24D0.96
C24B—H24F0.96C24A—H24E0.96
C25B—H25A0.96C25A—H25D0.96
C25B—H25B0.96C25A—H25E0.96
C25B—H25C0.96C25A—H25F0.96
C26B—H26A0.96C26A—H26D0.96
C26B—H26B0.96C26A—H26E0.96
C26B—H26C0.96C26A—H26F0.96
C27B—H27A0.96C27A—H27D0.96
C27B—H27B0.96C27A—H27E0.96
C27B—H27C0.96C27A—H27F0.96
C28B—H28A0.96C28A—H28D0.96
C28B—H28B0.96C28A—H28E0.96
C28B—H28C0.96C28A—H28F0.96
C29B—H29A0.96C29A—H29D0.96
C29B—H29B0.96C29A—H29E0.96
C29B—H29C0.96C29A—H29F0.96
C30B—H30A0.96C30A—H30D0.96
C30B—H30B0.96C30A—H30E0.96
C30B—H30C0.96C30A—H30F0.96
C31B—C32B1.469 (9)C31A—C32A1.479 (10)
C32B—C33B1.306 (10)C32A—C33A1.304 (11)
C32B—H32A0.93C32A—H32B0.93
C33B—C34B1.488 (11)C33A—C34A1.477 (11)
C33B—H33A0.93C33A—H33B0.93
C34B—C35B1.362 (11)C34A—C35A1.382 (13)
C34B—C39B1.389 (12)C34A—C39A1.385 (13)
C35B—C36B1.420 (14)C35A—C36A1.381 (15)
C35B—H35A0.93C35A—H35B0.93
C36B—C37B1.379 (17)C36A—C37A1.368 (18)
C36B—H36B0.93C36A—H36A0.93
C37B—C38B1.357 (14)C37A—C38A1.398 (15)
C38B—C39B1.395 (11)C38A—C39A1.368 (12)
C39B—H39A0.93C39A—H39B0.93
C40B—H40A0.96C40A—H40D0.96
C40B—H40B0.96C40A—H40E0.96
C40B—H40C0.96C40A—H40F0.96
C31B—O1B—C3B117.8 (5)C31A—O1A—C3A118.6 (5)
C38B—O3B—C40B118.8 (7)C38A—O3A—C40A119.1 (7)
C37B—O4B—H4BA109.5C37A—O4A—H4AA109.5
C2B—C1B—C6B114.4 (5)C2A—C1A—C6A113.8 (5)
C2B—C1B—H1BA108.7C2A—C1A—H1AA108.8
C6B—C1B—H1BA108.7C6A—C1A—H1AA108.8
C2B—C1B—H1BB108.7C2A—C1A—H1AB108.8
C6B—C1B—H1BB108.7C6A—C1A—H1AB108.8
H1BA—C1B—H1BB107.6H1AA—C1A—H1AB107.7
C3B—C2B—C1B111.0 (6)C1A—C2A—C3A110.1 (6)
C3B—C2B—H2BA109.4C1A—C2A—H2AA109.6
C1B—C2B—H2BA109.4C3A—C2A—H2AA109.6
C3B—C2B—H2BB109.4C1A—C2A—H2AB109.6
C1B—C2B—H2BB109.4C3A—C2A—H2AB109.6
H2BA—C2B—H2BB108.0H2AA—C2A—H2AB108.2
O1B—C3B—C2B111.0 (6)O1A—C3A—C4A108.4 (5)
O1B—C3B—C4B108.1 (5)O1A—C3A—C2A109.3 (5)
C2B—C3B—C4B116.0 (5)C4A—C3A—C2A114.6 (5)
O1B—C3B—H3BA107.1O1A—C3A—H3AA108.1
C2B—C3B—H3BA107.1C4A—C3A—H3AA108.1
C4B—C3B—H3BA107.1C2A—C3A—H3AA108.1
C3B—C4B—C25B112.2 (6)C3A—C4A—C25A112.1 (6)
C3B—C4B—C26B107.8 (5)C3A—C4A—C5A108.7 (5)
C25B—C4B—C26B108.0 (6)C25A—C4A—C5A113.4 (6)
C3B—C4B—C5B106.7 (5)C3A—C4A—C26A106.7 (6)
C25B—C4B—C5B113.8 (5)C25A—C4A—C26A106.5 (6)
C26B—C4B—C5B108.1 (5)C5A—C4A—C26A109.0 (6)
C10B—C5B—C6B111.4 (5)C10A—C5A—C4A114.3 (5)
C10B—C5B—C4B114.0 (5)C10A—C5A—C6A111.6 (5)
C6B—C5B—C4B116.9 (5)C4A—C5A—C6A117.0 (5)
C10B—C5B—H5BA104.3C10A—C5A—H5AA104.0
C6B—C5B—H5BA104.3C4A—C5A—H5AA104.0
C4B—C5B—H5BA104.3C6A—C5A—H5AA104.0
C1B—C6B—C27B107.4 (5)C1A—C6A—C27A108.1 (6)
C1B—C6B—C5B108.1 (5)C1A—C6A—C5A107.6 (5)
C27B—C6B—C5B114.3 (5)C27A—C6A—C5A114.7 (5)
C1B—C6B—C7B108.9 (5)C1A—C6A—C7A109.1 (5)
C27B—C6B—C7B112.0 (5)C27A—C6A—C7A112.7 (5)
C5B—C6B—C7B105.9 (4)C5A—C6A—C7A104.3 (5)
C11B—C7B—C8B110.8 (5)C8A—C7A—C11A110.9 (5)
C11B—C7B—C6B114.0 (5)C8A—C7A—C6A116.0 (5)
C8B—C7B—C6B116.1 (5)C11A—C7A—C6A112.9 (5)
C11B—C7B—H7BA104.9C8A—C7A—H7AA105.3
C8B—C7B—H7BA104.9C11A—C7A—H7AA105.3
C6B—C7B—H7BA104.9C6A—C7A—H7AA105.3
C28B—C8B—C9B107.0 (5)C7A—C8A—C28A113.2 (5)
C28B—C8B—C7B113.3 (5)C7A—C8A—C9A109.8 (5)
C9B—C8B—C7B110.3 (5)C28A—C8A—C9A108.0 (5)
C28B—C8B—C14B108.9 (5)C7A—C8A—C14A107.8 (5)
C9B—C8B—C14B109.1 (5)C28A—C8A—C14A109.1 (5)
C7B—C8B—C14B108.1 (4)C9A—C8A—C14A108.8 (5)
C10B—C9B—C8B112.6 (5)C10A—C9A—C8A112.9 (6)
C10B—C9B—H9BA109.1C10A—C9A—H9AA109.0
C8B—C9B—H9BA109.1C8A—C9A—H9AA109.0
C10B—C9B—H9BB109.1C10A—C9A—H9AB109.0
C8B—C9B—H9BB109.1C8A—C9A—H9AB109.0
H9BA—C9B—H9BB107.8H9AA—C9A—H9AB107.8
C5B—C10B—C9B111.3 (5)C5A—C10A—C9A110.9 (5)
C5B—C10B—H10C109.4C5A—C10A—H10A109.5
C9B—C10B—H10C109.4C9A—C10A—H10A109.5
C5B—C10B—H10D109.4C5A—C10A—H10B109.5
C9B—C10B—H10D109.4C9A—C10A—H10B109.5
H10C—C10B—H10D108.0H10A—C10A—H10B108.1
C7B—C11B—C12B112.9 (5)C12A—C11A—C7A111.7 (6)
C7B—C11B—H11A109.0C12A—C11A—H11C109.3
C12B—C11B—H11A109.0C7A—C11A—H11C109.3
C7B—C11B—H11B109.0C12A—C11A—H11D109.3
C12B—C11B—H11B109.0C7A—C11A—H11D109.3
H11A—C11B—H11B107.8H11C—C11A—H11D107.9
C13B—C12B—C11B110.8 (5)C13A—C12A—C11A112.2 (5)
C13B—C12B—H12A109.5C13A—C12A—H12C109.2
C11B—C12B—H12A109.5C11A—C12A—H12C109.2
C13B—C12B—H12B109.5C13A—C12A—H12D109.2
C11B—C12B—H12B109.5C11A—C12A—H12D109.2
H12A—C12B—H12B108.1H12C—C12A—H12D107.9
C12B—C13B—C18B113.5 (5)C12A—C13A—C18A114.3 (5)
C12B—C13B—C14B111.1 (5)C12A—C13A—C14A110.5 (5)
C18B—C13B—C14B110.0 (5)C18A—C13A—C14A109.5 (5)
C12B—C13B—H13A107.3C12A—C13A—H13B107.4
C18B—C13B—H13A107.3C18A—C13A—H13B107.4
C14B—C13B—H13A107.3C14A—C13A—H13B107.4
C29B—C14B—C15B105.8 (5)C15A—C14A—C29A107.1 (6)
C29B—C14B—C13B110.5 (5)C15A—C14A—C13A110.5 (5)
C15B—C14B—C13B112.1 (5)C29A—C14A—C13A111.5 (6)
C29B—C14B—C8B111.1 (5)C15A—C14A—C8A110.1 (5)
C15B—C14B—C8B110.8 (5)C29A—C14A—C8A111.1 (5)
C13B—C14B—C8B106.6 (5)C13A—C14A—C8A106.5 (4)
C16B—C15B—C14B113.5 (6)C16A—C15A—C14A114.6 (6)
C16B—C15B—H15A108.9C16A—C15A—H15C108.6
C14B—C15B—H15A108.9C14A—C15A—H15C108.6
C16B—C15B—H15B108.9C16A—C15A—H15D108.6
C14B—C15B—H15B108.9C14A—C15A—H15D108.6
H15A—C15B—H15B107.7H15C—C15A—H15D107.6
C15B—C16B—C17B110.6 (5)C17A—C16A—C15A110.4 (6)
C15B—C16B—H16A109.5C17A—C16A—H16C109.6
C17B—C16B—H16A109.5C15A—C16A—H16C109.6
C15B—C16B—H16B109.5C17A—C16A—H16D109.6
C17B—C16B—H16B109.5C15A—C16A—H16D109.6
H16A—C16B—H16B108.1H16C—C16A—H16D108.1
C30B—C17B—C18B114.8 (6)C16A—C17A—C30A108.8 (6)
C30B—C17B—C16B109.8 (6)C16A—C17A—C21A117.3 (6)
C18B—C17B—C16B108.0 (5)C30A—C17A—C21A107.7 (6)
C30B—C17B—C21B108.9 (6)C16A—C17A—C18A107.8 (6)
C18B—C17B—C21B100.0 (5)C30A—C17A—C18A114.7 (5)
C16B—C17B—C21B115.2 (6)C21A—C17A—C18A100.6 (6)
C17B—C18B—C13B112.2 (5)C17A—C18A—C13A111.4 (5)
C17B—C18B—C19B103.6 (5)C17A—C18A—C19A103.5 (5)
C13B—C18B—C19B119.2 (5)C13A—C18A—C19A118.2 (5)
C17B—C18B—H18A107.1C17A—C18A—H18B107.7
C13B—C18B—H18A107.1C13A—C18A—H18B107.7
C19B—C18B—H18A107.1C19A—C18A—H18B107.7
C22B—C19B—C18B117.7 (5)C22A—C19A—C20A110.0 (6)
C22B—C19B—C20B111.2 (5)C22A—C19A—C18A117.5 (6)
C18B—C19B—C20B103.3 (5)C20A—C19A—C18A104.0 (6)
C22B—C19B—H19A108.1C22A—C19A—H19D108.4
C18B—C19B—H19A108.1C20A—C19A—H19D108.4
C20B—C19B—H19A108.1C18A—C19A—H19D108.4
C21B—C20B—C19B106.5 (6)C21A—C20A—C19A106.2 (6)
C21B—C20B—H20A110.4C21A—C20A—H20B110.5
C19B—C20B—H20A110.4C19A—C20A—H20B110.5
C21B—C20B—H20D110.4C21A—C20A—H20C110.5
C19B—C20B—H20D110.4C19A—C20A—H20C110.5
H20A—C20B—H20D108.6H20B—C20A—H20C108.7
C20B—C21B—C17B104.2 (6)C17A—C21A—C20A104.7 (6)
C20B—C21B—H21A110.9C17A—C21A—H21C110.8
C17B—C21B—H21A110.9C20A—C21A—H21C110.8
C20B—C21B—H21B110.9C17A—C21A—H21D110.8
C17B—C21B—H21B110.9C20A—C21A—H21D110.8
H21A—C21B—H21B108.9H21C—C21A—H21D108.9
C23B—C22B—C24B122.7 (7)C23A—C22A—C24A121.1 (8)
C23B—C22B—C19B120.3 (7)C23A—C22A—C19A120.8 (8)
C24B—C22B—C19B116.8 (6)C24A—C22A—C19A117.9 (8)
C22B—C23B—H23C120.0C22A—C23A—H23A120.0
C22B—C23B—H23D120.0C22A—C23A—H23B120.0
H23C—C23B—H23D120.0H23A—C23A—H23B120.0
C22B—C24B—H24A109.5C22A—C24A—H24C109.5
C22B—C24B—H24B109.5C22A—C24A—H24D109.5
H24A—C24B—H24B109.5H24C—C24A—H24D109.5
C22B—C24B—H24F109.5C22A—C24A—H24E109.5
H24A—C24B—H24F109.5H24C—C24A—H24E109.5
H24B—C24B—H24F109.5H24D—C24A—H24E109.5
C4B—C25B—H25A109.5C4A—C25A—H25D109.5
C4B—C25B—H25B109.5C4A—C25A—H25E109.5
H25A—C25B—H25B109.5H25D—C25A—H25E109.5
C4B—C25B—H25C109.5C4A—C25A—H25F109.5
H25A—C25B—H25C109.5H25D—C25A—H25F109.5
H25B—C25B—H25C109.5H25E—C25A—H25F109.5
C4B—C26B—H26A109.5C4A—C26A—H26D109.5
C4B—C26B—H26B109.5C4A—C26A—H26E109.5
H26A—C26B—H26B109.5H26D—C26A—H26E109.5
C4B—C26B—H26C109.5C4A—C26A—H26F109.5
H26A—C26B—H26C109.5H26D—C26A—H26F109.5
H26B—C26B—H26C109.5H26E—C26A—H26F109.5
C6B—C27B—H27A109.5C6A—C27A—H27D109.5
C6B—C27B—H27B109.5C6A—C27A—H27E109.5
H27A—C27B—H27B109.5H27D—C27A—H27E109.5
C6B—C27B—H27C109.5C6A—C27A—H27F109.5
H27A—C27B—H27C109.5H27D—C27A—H27F109.5
H27B—C27B—H27C109.5H27E—C27A—H27F109.5
C8B—C28B—H28A109.5C8A—C28A—H28D109.5
C8B—C28B—H28B109.5C8A—C28A—H28E109.5
H28A—C28B—H28B109.5H28D—C28A—H28E109.5
C8B—C28B—H28C109.5C8A—C28A—H28F109.5
H28A—C28B—H28C109.5H28D—C28A—H28F109.5
H28B—C28B—H28C109.5H28E—C28A—H28F109.5
C14B—C29B—H29A109.5C14A—C29A—H29D109.5
C14B—C29B—H29B109.5C14A—C29A—H29E109.5
H29A—C29B—H29B109.5H29D—C29A—H29E109.5
C14B—C29B—H29C109.5C14A—C29A—H29F109.5
H29A—C29B—H29C109.5H29D—C29A—H29F109.5
H29B—C29B—H29C109.5H29E—C29A—H29F109.5
C17B—C30B—H30A109.5C17A—C30A—H30D109.5
C17B—C30B—H30B109.5C17A—C30A—H30E109.5
H30A—C30B—H30B109.5H30D—C30A—H30E109.5
C17B—C30B—H30C109.5C17A—C30A—H30F109.5
H30A—C30B—H30C109.5H30D—C30A—H30F109.5
H30B—C30B—H30C109.5H30E—C30A—H30F109.5
O2B—C31B—O1B124.2 (6)O2A—C31A—O1A124.1 (6)
O2B—C31B—C32B124.8 (6)O2A—C31A—C32A123.3 (7)
O1B—C31B—C32B111.0 (5)O1A—C31A—C32A112.4 (6)
C33B—C32B—C31B122.1 (7)C33A—C32A—C31A122.0 (7)
C33B—C32B—H32A119.0C33A—C32A—H32B119.0
C31B—C32B—H32A119.0C31A—C32A—H32B119.0
C32B—C33B—C34B129.1 (7)C32A—C33A—C34A128.0 (8)
C32B—C33B—H33A115.4C32A—C33A—H33B116.0
C34B—C33B—H33A115.4C34A—C33A—H33B116.0
C35B—C34B—C39B120.3 (7)C35A—C34A—C39A119.6 (8)
C35B—C34B—C33B118.9 (7)C35A—C34A—C33A118.5 (8)
C39B—C34B—C33B120.8 (7)C39A—C34A—C33A121.9 (8)
C34B—C35B—C36B118.6 (10)C36A—C35A—C34A121.3 (11)
C34B—C35B—H35A120.7C36A—C35A—H35B119.3
C36B—C35B—H35A120.7C34A—C35A—H35B119.3
C37B—C36B—C35B120.2 (9)C37A—C36A—C35A118.4 (10)
C37B—C36B—H36B119.9C37A—C36A—H36A120.8
C35B—C36B—H36B119.9C35A—C36A—H36A120.8
C38B—C37B—O4B122.0 (11)C36A—C37A—O4A120.0 (11)
C38B—C37B—C36B120.9 (8)C36A—C37A—C38A121.1 (9)
O4B—C37B—C36B116.9 (10)O4A—C37A—C38A118.9 (12)
O3B—C38B—C37B114.6 (8)C39A—C38A—O3A125.5 (10)
O3B—C38B—C39B126.4 (9)C39A—C38A—C37A119.8 (10)
C37B—C38B—C39B119.0 (9)O3A—C38A—C37A114.7 (9)
C34B—C39B—C38B120.9 (8)C38A—C39A—C34A119.7 (9)
C34B—C39B—H39A119.5C38A—C39A—H39B120.2
C38B—C39B—H39A119.5C34A—C39A—H39B120.2
O3B—C40B—H40A109.5O3A—C40A—H40D109.5
O3B—C40B—H40B109.5O3A—C40A—H40E109.5
H40A—C40B—H40B109.5H40D—C40A—H40E109.5
O3B—C40B—H40C109.5O3A—C40A—H40F109.5
H40A—C40B—H40C109.5H40D—C40A—H40F109.5
H40B—C40B—H40C109.5H40E—C40A—H40F109.5
C6B—C1B—C2B—C3B54.7 (8)C6A—C1A—C2A—C3A57.4 (8)
C31B—O1B—C3B—C2B85.7 (7)C31A—O1A—C3A—C4A145.6 (6)
C31B—O1B—C3B—C4B146.1 (6)C31A—O1A—C3A—C2A88.8 (7)
C1B—C2B—C3B—O1B179.9 (5)C1A—C2A—C3A—O1A178.8 (5)
C1B—C2B—C3B—C4B56.0 (8)C1A—C2A—C3A—C4A56.8 (7)
O1B—C3B—C4B—C25B52.4 (7)O1A—C3A—C4A—C25A47.9 (7)
C2B—C3B—C4B—C25B73.0 (7)C2A—C3A—C4A—C25A74.5 (7)
O1B—C3B—C4B—C26B66.4 (7)O1A—C3A—C4A—C5A174.2 (5)
C2B—C3B—C4B—C26B168.2 (6)C2A—C3A—C4A—C5A51.8 (7)
O1B—C3B—C4B—C5B177.7 (5)O1A—C3A—C4A—C26A68.3 (6)
C2B—C3B—C4B—C5B52.3 (7)C2A—C3A—C4A—C26A169.3 (6)
C3B—C4B—C5B—C10B176.7 (5)C3A—C4A—C5A—C10A177.0 (6)
C25B—C4B—C5B—C10B59.0 (8)C25A—C4A—C5A—C10A57.5 (8)
C26B—C4B—C5B—C10B61.0 (7)C26A—C4A—C5A—C10A61.0 (8)
C3B—C4B—C5B—C6B50.9 (7)C3A—C4A—C5A—C6A49.8 (7)
C25B—C4B—C5B—C6B73.4 (7)C25A—C4A—C5A—C6A75.6 (8)
C26B—C4B—C5B—C6B166.6 (5)C26A—C4A—C5A—C6A165.8 (6)
C2B—C1B—C6B—C27B72.3 (7)C2A—C1A—C6A—C27A71.3 (7)
C2B—C1B—C6B—C5B51.5 (7)C2A—C1A—C6A—C5A53.1 (7)
C2B—C1B—C6B—C7B166.2 (5)C2A—C1A—C6A—C7A165.8 (5)
C10B—C5B—C6B—C1B175.2 (5)C10A—C5A—C6A—C1A175.4 (5)
C4B—C5B—C6B—C1B51.2 (6)C4A—C5A—C6A—C1A50.3 (7)
C10B—C5B—C6B—C27B65.2 (7)C10A—C5A—C6A—C27A64.3 (7)
C4B—C5B—C6B—C27B68.4 (7)C4A—C5A—C6A—C27A70.0 (7)
C10B—C5B—C6B—C7B58.6 (6)C10A—C5A—C6A—C7A59.5 (6)
C4B—C5B—C6B—C7B167.8 (5)C4A—C5A—C6A—C7A166.2 (5)
C1B—C6B—C7B—C11B59.7 (6)C1A—C6A—C7A—C8A170.0 (5)
C27B—C6B—C7B—C11B59.0 (7)C27A—C6A—C7A—C8A69.9 (7)
C5B—C6B—C7B—C11B175.7 (5)C5A—C6A—C7A—C8A55.2 (6)
C1B—C6B—C7B—C8B169.7 (5)C1A—C6A—C7A—C11A60.4 (7)
C27B—C6B—C7B—C8B71.5 (7)C27A—C6A—C7A—C11A59.7 (7)
C5B—C6B—C7B—C8B53.7 (6)C5A—C6A—C7A—C11A175.2 (5)
C11B—C7B—C8B—C28B62.1 (7)C11A—C7A—C8A—C28A61.1 (7)
C6B—C7B—C8B—C28B70.0 (6)C6A—C7A—C8A—C28A69.4 (6)
C11B—C7B—C8B—C9B178.0 (5)C11A—C7A—C8A—C9A178.1 (6)
C6B—C7B—C8B—C9B49.9 (7)C6A—C7A—C8A—C9A51.4 (7)
C11B—C7B—C8B—C14B58.8 (6)C11A—C7A—C8A—C14A59.6 (6)
C6B—C7B—C8B—C14B169.1 (4)C6A—C7A—C8A—C14A169.8 (4)
C28B—C8B—C9B—C10B74.9 (7)C7A—C8A—C9A—C10A49.7 (8)
C7B—C8B—C9B—C10B48.8 (7)C28A—C8A—C9A—C10A74.2 (7)
C14B—C8B—C9B—C10B167.4 (5)C14A—C8A—C9A—C10A167.5 (6)
C6B—C5B—C10B—C9B62.5 (7)C4A—C5A—C10A—C9A160.9 (6)
C4B—C5B—C10B—C9B162.5 (5)C6A—C5A—C10A—C9A63.4 (8)
C8B—C9B—C10B—C5B56.5 (7)C8A—C9A—C10A—C5A56.8 (8)
C8B—C7B—C11B—C12B54.9 (7)C8A—C7A—C11A—C12A54.6 (7)
C6B—C7B—C11B—C12B172.0 (5)C6A—C7A—C11A—C12A173.2 (5)
C7B—C11B—C12B—C13B53.7 (7)C7A—C11A—C12A—C13A53.2 (7)
C11B—C12B—C13B—C18B177.1 (5)C11A—C12A—C13A—C18A177.5 (5)
C11B—C12B—C13B—C14B58.4 (7)C11A—C12A—C13A—C14A58.5 (7)
C12B—C13B—C14B—C29B58.2 (7)C12A—C13A—C14A—C15A177.9 (6)
C18B—C13B—C14B—C29B68.2 (6)C18A—C13A—C14A—C15A51.2 (7)
C12B—C13B—C14B—C15B176.0 (5)C12A—C13A—C14A—C29A58.8 (7)
C18B—C13B—C14B—C15B49.5 (7)C18A—C13A—C14A—C29A67.9 (7)
C12B—C13B—C14B—C8B62.6 (6)C12A—C13A—C14A—C8A62.5 (6)
C18B—C13B—C14B—C8B171.0 (5)C18A—C13A—C14A—C8A170.8 (5)
C28B—C8B—C14B—C29B177.9 (6)C7A—C8A—C14A—C15A177.2 (5)
C9B—C8B—C14B—C29B61.4 (7)C28A—C8A—C14A—C15A59.5 (6)
C7B—C8B—C14B—C29B58.6 (6)C9A—C8A—C14A—C15A58.2 (6)
C28B—C8B—C14B—C15B60.5 (6)C7A—C8A—C14A—C29A58.7 (6)
C9B—C8B—C14B—C15B55.9 (6)C28A—C8A—C14A—C29A178.0 (6)
C7B—C8B—C14B—C15B175.9 (5)C9A—C8A—C14A—C29A60.3 (7)
C28B—C8B—C14B—C13B61.7 (6)C7A—C8A—C14A—C13A62.9 (6)
C9B—C8B—C14B—C13B178.2 (5)C28A—C8A—C14A—C13A60.4 (6)
C7B—C8B—C14B—C13B61.8 (5)C9A—C8A—C14A—C13A178.1 (5)
C29B—C14B—C15B—C16B71.5 (7)C29A—C14A—C15A—C16A71.1 (8)
C13B—C14B—C15B—C16B49.0 (8)C13A—C14A—C15A—C16A50.6 (8)
C8B—C14B—C15B—C16B168.0 (6)C8A—C14A—C15A—C16A168.0 (6)
C14B—C15B—C16B—C17B54.1 (8)C14A—C15A—C16A—C17A55.1 (8)
C15B—C16B—C17B—C30B66.6 (7)C15A—C16A—C17A—C30A65.7 (8)
C15B—C16B—C17B—C18B59.3 (7)C15A—C16A—C17A—C21A171.8 (7)
C15B—C16B—C17B—C21B170.0 (6)C15A—C16A—C17A—C18A59.2 (8)
C30B—C17B—C18B—C13B60.0 (7)C16A—C17A—C18A—C13A63.4 (7)
C16B—C17B—C18B—C13B62.9 (7)C30A—C17A—C18A—C13A57.9 (8)
C21B—C17B—C18B—C13B176.4 (6)C21A—C17A—C18A—C13A173.3 (5)
C30B—C17B—C18B—C19B69.8 (7)C16A—C17A—C18A—C19A168.6 (6)
C16B—C17B—C18B—C19B167.4 (5)C30A—C17A—C18A—C19A70.1 (7)
C21B—C17B—C18B—C19B46.6 (6)C21A—C17A—C18A—C19A45.2 (6)
C12B—C13B—C18B—C17B176.9 (5)C12A—C13A—C18A—C17A175.9 (5)
C14B—C13B—C18B—C17B58.0 (6)C14A—C13A—C18A—C17A59.6 (6)
C12B—C13B—C18B—C19B55.7 (7)C12A—C13A—C18A—C19A56.2 (7)
C14B—C13B—C18B—C19B179.2 (5)C14A—C13A—C18A—C19A179.3 (5)
C17B—C18B—C19B—C22B155.4 (6)C17A—C18A—C19A—C22A153.3 (6)
C13B—C18B—C19B—C22B79.2 (7)C13A—C18A—C19A—C22A82.9 (8)
C17B—C18B—C19B—C20B32.5 (7)C17A—C18A—C19A—C20A31.6 (7)
C13B—C18B—C19B—C20B158.0 (6)C13A—C18A—C19A—C20A155.3 (6)
C22B—C19B—C20B—C21B132.7 (6)C22A—C19A—C20A—C21A132.3 (7)
C18B—C19B—C20B—C21B5.6 (8)C18A—C19A—C20A—C21A5.7 (8)
C19B—C20B—C21B—C17B23.2 (8)C16A—C17A—C21A—C20A158.1 (7)
C30B—C17B—C21B—C20B77.9 (7)C30A—C17A—C21A—C20A78.9 (8)
C18B—C17B—C21B—C20B42.8 (7)C18A—C17A—C21A—C20A41.5 (7)
C16B—C17B—C21B—C20B158.3 (6)C19A—C20A—C21A—C17A22.4 (8)
C18B—C19B—C22B—C23B138.7 (7)C20A—C19A—C22A—C23A104.6 (9)
C20B—C19B—C22B—C23B102.5 (8)C18A—C19A—C22A—C23A136.8 (8)
C18B—C19B—C22B—C24B46.4 (8)C20A—C19A—C22A—C24A71.3 (10)
C20B—C19B—C22B—C24B72.4 (8)C18A—C19A—C22A—C24A47.3 (11)
C3B—O1B—C31B—O2B2.0 (11)C3A—O1A—C31A—O2A0.8 (10)
C3B—O1B—C31B—C32B175.9 (6)C3A—O1A—C31A—C32A174.3 (6)
O2B—C31B—C32B—C33B9.8 (12)O2A—C31A—C32A—C33A16.8 (12)
O1B—C31B—C32B—C33B172.4 (7)O1A—C31A—C32A—C33A168.0 (7)
C31B—C32B—C33B—C34B176.2 (7)C31A—C32A—C33A—C34A178.4 (7)
C32B—C33B—C34B—C35B164.3 (8)C32A—C33A—C34A—C35A163.9 (8)
C32B—C33B—C34B—C39B15.4 (12)C32A—C33A—C34A—C39A17.1 (12)
C39B—C34B—C35B—C36B0.4 (11)C39A—C34A—C35A—C36A0.1 (13)
C33B—C34B—C35B—C36B179.3 (7)C33A—C34A—C35A—C36A179.1 (8)
C34B—C35B—C36B—C37B0.5 (12)C34A—C35A—C36A—C37A1.4 (15)
C35B—C36B—C37B—C38B2.2 (13)C35A—C36A—C37A—O4A179.5 (9)
C35B—C36B—C37B—O4B176.7 (8)C35A—C36A—C37A—C38A3.2 (15)
C40B—O3B—C38B—C37B163.7 (8)C40A—O3A—C38A—C39A8.9 (13)
C40B—O3B—C38B—C39B15.5 (12)C40A—O3A—C38A—C37A171.9 (8)
O4B—C37B—C38B—O3B2.2 (11)C36A—C37A—C38A—C39A3.5 (13)
C36B—C37B—C38B—O3B176.4 (8)O4A—C37A—C38A—C39A179.2 (8)
O4B—C37B—C38B—C39B177.0 (7)C36A—C37A—C38A—O3A177.2 (9)
C36B—C37B—C38B—C39B2.8 (11)O4A—C37A—C38A—O3A0.1 (12)
C35B—C34B—C39B—C38B0.3 (11)O3A—C38A—C39A—C34A178.9 (8)
C33B—C34B—C39B—C38B180.0 (7)C37A—C38A—C39A—C34A1.9 (12)
O3B—C38B—C39B—C34B177.2 (7)C35A—C34A—C39A—C38A0.1 (11)
C37B—C38B—C39B—C34B1.9 (11)C33A—C34A—C39A—C38A178.8 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4B—H4BA···O3B0.822.222.639 (12)112
C10A—H10B···O2Ai0.972.503.378 (9)150
C3A—H3AA···O2A0.982.372.719 (9)100
C26B—H26A···O1B0.962.482.897 (9)106
C26A—H26D···O1A0.962.522.899 (10)103
C33B—H33A···O2B0.932.532.852 (9)101
C33A—H33B···O2A0.932.542.858 (9)100
Symmetry code: (i) x1, y, z.
 

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