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The title compound, C75H68N2O3·3CH3OH·H2O, was synthesized starting from the corresponding acid and p-tritylaniline. Single crystals were obtained from a methanol solution as a solvate, with three methanol mol­ecules and one water mol­ecule. The solid-state structure proves the existence of an intra­molecular bifurcated hydrogen bond between one amide H atom and the carbonyl and xanthene O atoms. The packing is stabilized by inter­molecular hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051439/bt2215sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051439/bt2215Isup2.hkl
Contains datablock I

CCDC reference: 633631

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.143
  • wR factor = 0.391
  • Data-to-parameter ratio = 15.8

checkCIF/PLATON results

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Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.36 Ratio
Author Response: The crystal quality and the reflextion power are very low. The structure is highly disorderd.
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.25 Ratio
Author Response: The crystal quality and the reflextion power are very low. The structure is highly disorderd.

Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.391 PLAT084_ALERT_2_B High R2 Value .................................. 0.39 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C15 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C21
Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.617 Test value = -0.600 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.715 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.143 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT082_ALERT_2_C High R1 Value .................................. 0.14 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.71 e/A    PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -0.62 e/A    PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 - C16 .. 6.92 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C66 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT415_ALERT_2_C Short Inter D-H..H-X H3L .. H61 .. 2.12 Ang. PLAT415_ALERT_2_C Short Inter D-H..H-X H7L .. H61 .. 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 11
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 15 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 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: CORINC (Dräger & Gattow, 1971); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and PLATON (Spek, 2003); software used to prepare material for publication: publCIF (Westrip, 2006).

2,7-Di-tert-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbonyl)-9H-xanthene methanol trisolvate monohydrate top
Crystal data top
C75H68N2O3·3CH4O·H2OZ = 2
Mr = 1159.46F(000) = 1240
Triclinic, P1Dx = 1.172 Mg m3
Hall symbol: -P 1Cu Kα radiation, λ = 1.54178 Å
a = 9.970 (4) ÅCell parameters from 25 reflections
b = 12.368 (7) Åθ = 21–22°
c = 27.273 (5) ŵ = 0.58 mm1
α = 92.70 (3)°T = 173 K
β = 95.17 (2)°Needle, colourless
γ = 100.48 (4)°0.20 × 0.20 × 0.07 mm
V = 3287 (2) Å3
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.084
Radiation source: rotating anodeθmax = 70.1°, θmin = 3.3°
Graphite monochromatorh = 1211
ω/2θ scansk = 015
13059 measured reflectionsl = 3333
12444 independent reflections3 standard reflections every 60 min
7152 reflections with I > 2σ(I) intensity decay: 10%
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)] = 0.143Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.391H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.1681P)2 + 10.925P]
where P = (Fo2 + 2Fc2)/3
12444 reflections(Δ/σ)max = 0.001
786 parametersΔρmax = 0.72 e Å3
48 restraintsΔρmin = 0.62 e Å3
Special details top

Experimental. Spectroscopic analysis: 1H NMR (chloroform-d1, 298 K, δ, p.p.m.): 8.63 (s, 2H, NH), 7.81 (br d, 2H, CH), 7.58 (d, 4J = 1.7 Hz, CH), 7.45 (d, 3J = 8.0 Hz, CH), 7.20–7.05 (m, 30H, CH), 7.04 (d, 3J = 8.0 Hz, CH), 1.69 (s, 6H, CH3), 1.35 (s, 18H, tBu); 13C NMR (chloroform-d1, 298 K, δ, p.p.m.): 164.47, 146.74, 146.54, 145.40, 142.85, 135.85, 131.33, 131.04, 130.25, 127.44, 125.98, 125.82, 125.62, 122.67, 119.99, 64.54, 34.66, 32.46, 31.35.

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
O10.4737 (4)0.5232 (4)0.36407 (16)0.0334 (10)
C20.3870 (6)0.4601 (5)0.3937 (2)0.0285 (13)
C30.3571 (6)0.3499 (6)0.3800 (2)0.0328 (14)
C40.2736 (6)0.2798 (6)0.4086 (2)0.0336 (14)
H40.25210.20300.39970.040*
C50.2217 (6)0.3209 (6)0.4501 (3)0.0373 (16)
C60.2501 (7)0.4328 (6)0.4603 (3)0.0373 (15)
H60.21360.46220.48780.045*
C70.3305 (6)0.5061 (5)0.4320 (2)0.0331 (14)
C80.3490 (7)0.6281 (6)0.4430 (3)0.0404 (17)
C90.4447 (7)0.6907 (6)0.4083 (2)0.0347 (15)
C100.4746 (7)0.8043 (6)0.4118 (3)0.0415 (17)
H100.43420.84200.43600.050*
C110.5614 (7)0.8679 (6)0.3816 (3)0.0432 (17)
C120.6206 (7)0.8083 (6)0.3480 (3)0.0378 (15)
H120.68180.84790.32760.045*
C130.5956 (6)0.6947 (5)0.3427 (2)0.0316 (14)
C140.5032 (6)0.6354 (5)0.3725 (2)0.0303 (14)
C150.1316 (8)0.2436 (7)0.4813 (3)0.050 (2)
C160.1508 (17)0.1264 (12)0.4736 (6)0.133 (5)
H16A0.12310.08540.50210.200*
H16B0.24750.12540.47000.200*
H16C0.09440.09200.44370.200*
C170.0182 (10)0.2467 (13)0.4644 (4)0.107 (5)
H17A0.05160.19090.43720.161*
H17B0.02510.31980.45330.161*
H17C0.07390.23130.49200.161*
C180.1556 (11)0.2789 (10)0.5346 (3)0.095 (4)
H18A0.12830.35040.53990.142*
H18B0.25310.28540.54580.142*
H18C0.10130.22420.55330.142*
C190.2084 (8)0.6624 (7)0.4343 (4)0.064 (3)
H19A0.17860.65560.39880.096*
H19B0.21570.73910.44680.096*
H19C0.14130.61450.45160.096*
C200.4115 (10)0.6598 (7)0.4967 (3)0.062 (3)
H20A0.36310.60970.51880.093*
H20B0.40250.73560.50580.093*
H20C0.50870.65440.49960.093*
C210.5852 (9)0.9914 (6)0.3860 (3)0.054 (2)
C220.4508 (13)1.0327 (9)0.3757 (6)0.113 (5)
H22A0.39440.98730.34830.170*
H22B0.47031.10950.36700.170*
H22C0.40131.02760.40520.170*
C230.6479 (15)1.0349 (9)0.4383 (5)0.104 (4)
H23A0.59830.99190.46250.155*
H23B0.64081.11260.44330.155*
H23C0.74461.02800.44230.155*
C240.6815 (14)1.0445 (9)0.3502 (6)0.117 (5)
H24A0.77601.03930.36170.175*
H24B0.67421.12220.34830.175*
H24C0.65641.00640.31740.175*
C250.4045 (6)0.3000 (5)0.3349 (2)0.0316 (14)
O260.5258 (4)0.3130 (4)0.32724 (17)0.0369 (11)
N270.2996 (5)0.2404 (5)0.3048 (2)0.0369 (13)
H270.21720.24560.31260.044*
C280.3033 (7)0.1708 (5)0.2627 (2)0.0324 (14)
C290.1767 (6)0.1220 (6)0.2381 (2)0.0339 (15)
H290.09550.14070.24900.041*
C300.1666 (6)0.0481 (5)0.1989 (2)0.0315 (14)
H300.07870.01800.18250.038*
C310.2825 (6)0.0152 (5)0.1819 (2)0.0282 (13)
C320.4099 (7)0.0679 (5)0.2057 (2)0.0342 (15)
H320.49140.05140.19400.041*
C330.4203 (6)0.1435 (5)0.2458 (2)0.0309 (14)
H330.50790.17650.26170.037*
C340.2726 (6)0.0622 (5)0.1356 (2)0.0275 (13)
C350.1356 (6)0.1444 (5)0.1277 (2)0.0305 (14)
C360.0751 (7)0.1845 (6)0.0813 (3)0.0384 (16)
H360.11700.15730.05330.046*
C370.0442 (7)0.2626 (6)0.0741 (3)0.0479 (19)
H370.08290.28780.04150.057*
C380.1070 (7)0.3043 (6)0.1139 (3)0.047 (2)
H380.19010.35680.10910.057*
C390.0474 (7)0.2684 (6)0.1611 (3)0.051 (2)
H390.08940.29680.18880.061*
C400.0741 (7)0.1909 (6)0.1680 (3)0.0383 (16)
H400.11590.16920.20050.046*
C410.3806 (6)0.1375 (5)0.1392 (3)0.0314 (14)
C420.4259 (7)0.1747 (6)0.1843 (3)0.0483 (19)
H420.39550.14760.21370.058*
C430.5119 (7)0.2485 (7)0.1875 (4)0.055 (2)
H430.54680.26680.21900.067*
C440.5490 (8)0.2970 (7)0.1455 (4)0.061 (3)
H440.60340.35250.14750.073*
C450.5052 (8)0.2630 (7)0.1006 (4)0.059 (3)
H450.53430.29250.07150.071*
C460.4192 (7)0.1862 (6)0.0970 (3)0.0409 (17)
H460.38650.16690.06540.049*
C470.2901 (6)0.0177 (5)0.0942 (2)0.0305 (14)
C480.1788 (8)0.0594 (6)0.0741 (3)0.0420 (17)
H480.09020.03110.08330.050*
C490.1930 (9)0.1404 (7)0.0411 (3)0.0490 (19)
H490.11450.16640.02750.059*
C500.3235 (10)0.1851 (7)0.0274 (3)0.058 (2)
H500.33460.24140.00480.069*
C510.4352 (8)0.1448 (7)0.0478 (3)0.051 (2)
H510.52400.17370.03900.062*
C520.4200 (7)0.0641 (6)0.0805 (3)0.0423 (17)
H520.49870.03880.09430.051*
C530.6726 (6)0.6451 (5)0.3047 (2)0.0322 (14)
O540.7655 (6)0.7070 (4)0.2872 (2)0.0543 (15)
N550.6377 (5)0.5386 (5)0.2905 (2)0.0344 (12)
H550.57130.49910.30470.041*
C560.6997 (6)0.4827 (5)0.2537 (2)0.0297 (13)
C570.6176 (6)0.4009 (5)0.2225 (2)0.0298 (13)
H570.52290.38050.22670.036*
C580.6717 (6)0.3488 (5)0.1854 (2)0.0292 (13)
H580.61550.28990.16530.035*
C590.8118 (5)0.3826 (5)0.1768 (2)0.0247 (12)
C600.8911 (6)0.4600 (5)0.2095 (2)0.0313 (14)
H600.98640.47890.20620.038*
C610.8380 (6)0.5126 (6)0.2476 (2)0.0356 (15)
H610.89560.56810.26910.043*
C620.8661 (6)0.3311 (5)0.1309 (2)0.0270 (13)
C630.8266 (6)0.2068 (6)0.1290 (3)0.0360 (16)
C640.8224 (7)0.1511 (6)0.1733 (3)0.049 (2)
H640.83750.19330.20390.059*
C650.7972 (8)0.0393 (7)0.1732 (5)0.066 (3)
H650.79380.00510.20370.079*
C660.7766 (8)0.0254 (8)0.1295 (6)0.086 (4)
H660.76050.10350.12950.103*
C670.7802 (8)0.0272 (8)0.0861 (5)0.074 (3)
H670.76580.01550.05550.088*
C680.8041 (7)0.1406 (6)0.0860 (3)0.049 (2)
H680.80500.17390.05540.059*
C691.0259 (5)0.3674 (5)0.1346 (2)0.0259 (13)
C701.1122 (6)0.2933 (5)0.1447 (2)0.0328 (14)
H701.07530.21850.14930.039*
C711.2540 (6)0.3298 (6)0.1480 (3)0.0394 (16)
H711.31270.27870.15460.047*
C721.3109 (6)0.4375 (6)0.1420 (2)0.0349 (15)
H721.40760.46110.14490.042*
C731.2240 (6)0.5112 (5)0.1318 (2)0.0302 (14)
H731.26080.58620.12760.036*
C741.0824 (6)0.4745 (5)0.1276 (2)0.0265 (13)
H741.02360.52500.11970.032*
C750.8068 (6)0.3771 (5)0.0833 (2)0.0288 (13)
C760.8757 (7)0.3750 (6)0.0403 (2)0.0410 (17)
H760.95580.34330.04090.049*
C770.8300 (7)0.4174 (7)0.0019 (3)0.0450 (18)
H770.87830.41450.03030.054*
C780.7144 (7)0.4645 (7)0.0041 (2)0.0451 (18)
H780.68280.49400.03360.054*
C790.6458 (7)0.4679 (7)0.0376 (2)0.0435 (18)
H790.56650.50050.03680.052*
C800.6904 (6)0.4245 (6)0.0805 (2)0.0330 (14)
H800.64080.42710.10850.040*
O1L0.8051 (8)0.3445 (7)0.3627 (3)0.105 (3)
H1L0.72120.33530.35160.157*
C2L0.8429 (12)0.4511 (10)0.3875 (4)0.088 (3)
H2LA0.92430.45340.41080.133*
H2LB0.76720.46700.40540.133*
H2LC0.86330.50630.36320.133*
O3L0.1735 (8)0.5511 (8)0.3050 (3)0.106 (3)
H3L0.10070.57540.29910.159*
C4L0.2536 (14)0.5687 (14)0.2649 (5)0.119 (5)
H4LA0.22540.62510.24430.179*
H4LB0.23870.49820.24530.179*
H4LC0.35100.59060.27670.179*
O5L0.0441 (8)0.3131 (8)0.3095 (3)0.105 (3)
H5LA0.09450.38110.30860.157*
H5LB0.02450.32170.32440.157*
C6L0.089 (3)0.856 (2)0.3256 (9)0.207 (10)
H6LA0.07160.86850.36000.310*
H6LB0.03620.89770.30430.310*
H6LC0.18730.88000.32250.310*
O7L0.0496 (12)0.7390 (10)0.3109 (5)0.159 (4)
H7L0.03660.72880.30360.238*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.038 (2)0.028 (2)0.034 (2)0.0030 (19)0.0100 (19)0.0004 (19)
C20.027 (3)0.026 (3)0.030 (3)0.003 (2)0.005 (2)0.005 (3)
C30.029 (3)0.034 (4)0.034 (3)0.004 (3)0.001 (3)0.001 (3)
C40.034 (3)0.029 (4)0.038 (4)0.002 (3)0.008 (3)0.002 (3)
C50.030 (3)0.038 (4)0.042 (4)0.001 (3)0.011 (3)0.000 (3)
C60.039 (4)0.038 (4)0.035 (4)0.004 (3)0.011 (3)0.002 (3)
C70.034 (3)0.031 (4)0.034 (3)0.008 (3)0.003 (3)0.004 (3)
C80.042 (4)0.037 (4)0.042 (4)0.003 (3)0.015 (3)0.007 (3)
C90.036 (3)0.032 (4)0.036 (4)0.008 (3)0.003 (3)0.004 (3)
C100.051 (4)0.028 (4)0.046 (4)0.009 (3)0.007 (3)0.005 (3)
C110.040 (4)0.033 (4)0.055 (5)0.006 (3)0.001 (3)0.004 (3)
C120.035 (3)0.037 (4)0.039 (4)0.003 (3)0.002 (3)0.007 (3)
C130.030 (3)0.028 (3)0.036 (3)0.005 (3)0.001 (3)0.002 (3)
C140.030 (3)0.030 (4)0.030 (3)0.009 (3)0.003 (2)0.003 (3)
C150.052 (4)0.043 (5)0.050 (5)0.009 (3)0.019 (4)0.002 (4)
C160.151 (9)0.117 (9)0.145 (9)0.018 (7)0.085 (7)0.029 (7)
C170.050 (6)0.187 (14)0.066 (6)0.037 (7)0.007 (5)0.037 (8)
C180.097 (8)0.120 (10)0.040 (5)0.053 (7)0.004 (5)0.033 (6)
C190.049 (5)0.054 (5)0.100 (7)0.020 (4)0.036 (5)0.013 (5)
C200.084 (6)0.054 (5)0.037 (4)0.017 (4)0.026 (4)0.018 (4)
C210.057 (5)0.026 (4)0.079 (6)0.006 (3)0.016 (4)0.005 (4)
C220.093 (9)0.056 (7)0.204 (16)0.026 (6)0.044 (9)0.046 (8)
C230.146 (11)0.042 (6)0.104 (9)0.021 (7)0.004 (8)0.029 (6)
C240.137 (11)0.047 (7)0.170 (14)0.011 (7)0.092 (11)0.003 (7)
C250.034 (3)0.031 (4)0.032 (3)0.009 (3)0.002 (3)0.007 (3)
O260.034 (2)0.035 (3)0.038 (3)0.0026 (19)0.0080 (19)0.007 (2)
N270.029 (3)0.042 (3)0.038 (3)0.009 (2)0.001 (2)0.012 (3)
C280.038 (3)0.029 (4)0.028 (3)0.007 (3)0.004 (3)0.008 (3)
C290.027 (3)0.036 (4)0.037 (4)0.004 (3)0.001 (3)0.006 (3)
C300.032 (3)0.028 (3)0.034 (3)0.007 (3)0.001 (3)0.006 (3)
C310.028 (3)0.023 (3)0.031 (3)0.001 (2)0.006 (2)0.001 (3)
C320.034 (3)0.028 (4)0.038 (4)0.001 (3)0.000 (3)0.003 (3)
C330.030 (3)0.026 (3)0.035 (3)0.004 (3)0.003 (3)0.008 (3)
C340.025 (3)0.023 (3)0.032 (3)0.001 (2)0.001 (2)0.001 (3)
C350.023 (3)0.028 (3)0.040 (4)0.008 (2)0.002 (2)0.009 (3)
C360.034 (3)0.038 (4)0.042 (4)0.008 (3)0.003 (3)0.012 (3)
C370.026 (3)0.049 (5)0.066 (5)0.008 (3)0.005 (3)0.009 (4)
C380.027 (3)0.026 (4)0.085 (6)0.002 (3)0.001 (4)0.016 (4)
C390.040 (4)0.036 (4)0.077 (6)0.002 (3)0.016 (4)0.008 (4)
C400.044 (4)0.031 (4)0.040 (4)0.007 (3)0.000 (3)0.004 (3)
C410.017 (3)0.026 (3)0.048 (4)0.002 (2)0.001 (3)0.005 (3)
C420.035 (4)0.046 (5)0.064 (5)0.012 (3)0.002 (3)0.005 (4)
C430.034 (4)0.039 (5)0.091 (7)0.004 (3)0.002 (4)0.011 (4)
C440.031 (4)0.036 (5)0.117 (8)0.006 (3)0.017 (5)0.008 (5)
C450.036 (4)0.042 (5)0.101 (7)0.003 (3)0.034 (4)0.012 (5)
C460.035 (3)0.030 (4)0.056 (4)0.002 (3)0.009 (3)0.010 (3)
C470.034 (3)0.026 (3)0.028 (3)0.001 (3)0.002 (3)0.005 (3)
C480.046 (4)0.042 (4)0.040 (4)0.011 (3)0.008 (3)0.003 (3)
C490.061 (5)0.046 (5)0.045 (4)0.018 (4)0.008 (4)0.014 (4)
C500.081 (6)0.054 (5)0.038 (4)0.009 (5)0.006 (4)0.019 (4)
C510.045 (4)0.058 (5)0.046 (4)0.004 (4)0.004 (3)0.012 (4)
C520.038 (4)0.041 (4)0.046 (4)0.001 (3)0.002 (3)0.006 (3)
C530.032 (3)0.031 (4)0.033 (3)0.003 (3)0.002 (3)0.013 (3)
O540.058 (3)0.037 (3)0.069 (4)0.003 (2)0.033 (3)0.006 (3)
N550.028 (3)0.037 (3)0.036 (3)0.000 (2)0.007 (2)0.003 (3)
C560.027 (3)0.032 (4)0.030 (3)0.004 (3)0.005 (2)0.003 (3)
C570.027 (3)0.027 (3)0.035 (3)0.003 (2)0.006 (2)0.008 (3)
C580.026 (3)0.024 (3)0.036 (3)0.002 (2)0.000 (2)0.005 (3)
C590.020 (3)0.025 (3)0.031 (3)0.005 (2)0.003 (2)0.009 (3)
C600.018 (3)0.039 (4)0.034 (3)0.002 (2)0.003 (2)0.001 (3)
C610.022 (3)0.042 (4)0.041 (4)0.000 (3)0.002 (3)0.003 (3)
C620.024 (3)0.022 (3)0.033 (3)0.003 (2)0.002 (2)0.001 (3)
C630.017 (3)0.034 (4)0.057 (4)0.005 (3)0.004 (3)0.001 (3)
C640.035 (4)0.035 (4)0.081 (6)0.010 (3)0.012 (4)0.013 (4)
C650.031 (4)0.036 (5)0.133 (9)0.006 (3)0.014 (5)0.027 (5)
C660.027 (4)0.034 (5)0.196 (14)0.002 (3)0.017 (6)0.005 (7)
C670.034 (4)0.041 (5)0.138 (10)0.003 (4)0.010 (5)0.033 (6)
C680.031 (3)0.035 (4)0.076 (6)0.002 (3)0.002 (3)0.013 (4)
C690.017 (3)0.034 (4)0.026 (3)0.004 (2)0.000 (2)0.007 (3)
C700.031 (3)0.025 (3)0.042 (4)0.002 (3)0.001 (3)0.005 (3)
C710.025 (3)0.038 (4)0.057 (5)0.011 (3)0.005 (3)0.008 (3)
C720.017 (3)0.047 (4)0.041 (4)0.007 (3)0.002 (2)0.001 (3)
C730.024 (3)0.031 (4)0.032 (3)0.005 (2)0.002 (2)0.003 (3)
C740.022 (3)0.026 (3)0.030 (3)0.002 (2)0.005 (2)0.003 (3)
C750.025 (3)0.026 (3)0.034 (3)0.001 (2)0.003 (2)0.003 (3)
C760.033 (3)0.057 (5)0.037 (4)0.020 (3)0.001 (3)0.000 (3)
C770.037 (4)0.070 (6)0.032 (4)0.017 (4)0.006 (3)0.011 (4)
C780.043 (4)0.068 (5)0.026 (3)0.022 (4)0.009 (3)0.010 (3)
C790.038 (4)0.064 (5)0.033 (4)0.027 (4)0.006 (3)0.002 (3)
C800.028 (3)0.044 (4)0.031 (3)0.014 (3)0.005 (3)0.003 (3)
O1L0.077 (4)0.103 (6)0.131 (6)0.027 (4)0.020 (4)0.010 (5)
C2L0.100 (7)0.084 (7)0.077 (6)0.025 (6)0.022 (5)0.014 (5)
O3L0.067 (4)0.157 (7)0.087 (5)0.002 (4)0.009 (4)0.009 (5)
C4L0.089 (7)0.177 (10)0.087 (7)0.012 (7)0.005 (6)0.017 (7)
O5L0.081 (5)0.130 (6)0.113 (5)0.055 (4)0.006 (4)0.017 (5)
C6L0.215 (13)0.193 (13)0.195 (12)0.005 (9)0.005 (9)0.002 (9)
O7L0.135 (7)0.138 (8)0.178 (8)0.014 (6)0.019 (6)0.017 (7)
Geometric parameters (Å, º) top
O1—C141.369 (8)C42—H420.9500
O1—C21.396 (7)C43—C441.380 (13)
C2—C31.368 (9)C43—H430.9500
C2—C71.377 (9)C44—C451.372 (13)
C3—C41.406 (9)C44—H440.9500
C3—C251.502 (9)C45—C461.393 (11)
C4—C51.397 (9)C45—H450.9500
C4—H40.9500C46—H460.9500
C5—C61.371 (10)C47—C481.387 (9)
C5—C151.534 (10)C47—C521.408 (9)
C6—C71.404 (9)C48—C491.374 (10)
C6—H60.9500C48—H480.9500
C7—C81.499 (9)C49—C501.409 (12)
C8—C191.539 (11)C49—H490.9500
C8—C91.540 (10)C50—C511.383 (12)
C8—C201.542 (10)C50—H500.9500
C9—C101.379 (9)C51—C521.366 (11)
C9—C141.396 (9)C51—H510.9500
C10—C111.410 (10)C52—H520.9500
C10—H100.9500C53—O541.235 (8)
C11—C121.386 (10)C53—N551.330 (8)
C11—C211.500 (10)N55—C561.438 (8)
C12—C131.380 (9)N55—H550.8800
C12—H120.9500C56—C571.382 (9)
C13—C141.412 (9)C56—C611.388 (8)
C13—C531.515 (9)C57—C581.377 (9)
C15—C181.482 (12)C57—H570.9500
C15—C161.504 (16)C58—C591.427 (8)
C15—C171.532 (13)C58—H580.9500
C16—H16A0.9800C59—C601.362 (8)
C16—H16B0.9800C59—C621.561 (8)
C16—H16C0.9800C60—C611.394 (9)
C17—H17A0.9800C60—H600.9500
C17—H17B0.9800C61—H610.9500
C17—H17C0.9800C62—C631.513 (9)
C18—H18A0.9800C62—C751.551 (9)
C18—H18B0.9800C62—C691.567 (7)
C18—H18C0.9800C63—C681.376 (10)
C19—H19A0.9800C63—C641.417 (11)
C19—H19B0.9800C64—C651.360 (11)
C19—H19C0.9800C64—H640.9500
C20—H20A0.9800C65—C661.380 (16)
C20—H20B0.9800C65—H650.9500
C20—H20C0.9800C66—C671.380 (16)
C21—C241.519 (13)C66—H660.9500
C21—C221.527 (14)C67—C681.379 (12)
C21—C231.535 (14)C67—H670.9500
C22—H22A0.9800C68—H680.9500
C22—H22B0.9800C69—C741.372 (9)
C22—H22C0.9800C69—C701.387 (9)
C23—H23A0.9800C70—C711.397 (9)
C23—H23B0.9800C70—H700.9500
C23—H23C0.9800C71—C721.373 (10)
C24—H24A0.9800C71—H710.9500
C24—H24B0.9800C72—C731.388 (9)
C24—H24C0.9800C72—H720.9500
C25—O261.229 (7)C73—C741.394 (8)
C25—N271.348 (8)C73—H730.9500
N27—C281.409 (8)C74—H740.9500
N27—H270.8800C75—C801.390 (8)
C28—C331.383 (9)C75—C761.414 (9)
C28—C291.393 (8)C76—C771.364 (10)
C29—C301.359 (9)C76—H760.9500
C29—H290.9500C77—C781.381 (10)
C30—C311.402 (8)C77—H770.9500
C30—H300.9500C78—C791.382 (10)
C31—C321.403 (8)C78—H780.9500
C31—C341.533 (8)C79—C801.380 (9)
C32—C331.390 (9)C79—H790.9500
C32—H320.9500C80—H800.9500
C33—H330.9500O1L—C2L1.423 (12)
C34—C471.537 (9)O1L—H1L0.8485
C34—C351.539 (8)C2L—H2LA0.9800
C34—C411.545 (8)C2L—H2LB0.9800
C35—C361.379 (9)C2L—H2LC0.9800
C35—C401.402 (10)O3L—C4L1.415 (14)
C36—C371.382 (10)O3L—H3L0.8400
C36—H360.9500C4L—H4LA0.9800
C37—C381.377 (12)C4L—H4LB0.9800
C37—H370.9500C4L—H4LC0.9800
C38—C391.384 (11)O5L—H5LA0.9002
C38—H380.9500O5L—H5LB0.8464
C39—C401.393 (10)C6L—O7L1.45 (2)
C39—H390.9500C6L—H6LA0.9800
C40—H400.9500C6L—H6LB0.9800
C41—C461.391 (9)C6L—H6LC0.9800
C41—C421.400 (10)O7L—H7L0.8501
C42—C431.362 (11)
C14—O1—C2119.4 (5)C40—C39—H39119.8
C3—C2—C7122.8 (6)C39—C40—C35121.0 (7)
C3—C2—O1114.5 (5)C39—C40—H40119.5
C7—C2—O1122.6 (6)C35—C40—H40119.5
C2—C3—C4118.3 (6)C46—C41—C42116.5 (6)
C2—C3—C25123.6 (6)C46—C41—C34121.0 (6)
C4—C3—C25118.0 (6)C42—C41—C34121.6 (6)
C5—C4—C3121.2 (6)C43—C42—C41122.3 (8)
C5—C4—H4119.4C43—C42—H42118.8
C3—C4—H4119.4C41—C42—H42118.8
C6—C5—C4117.3 (6)C42—C43—C44120.6 (9)
C6—C5—C15121.8 (6)C42—C43—H43119.7
C4—C5—C15120.8 (6)C44—C43—H43119.7
C5—C6—C7123.3 (6)C45—C44—C43118.3 (8)
C5—C6—H6118.3C45—C44—H44120.8
C7—C6—H6118.3C43—C44—H44120.8
C2—C7—C6116.7 (6)C44—C45—C46121.4 (8)
C2—C7—C8122.8 (6)C44—C45—H45119.3
C6—C7—C8120.4 (6)C46—C45—H45119.3
C7—C8—C19108.5 (6)C41—C46—C45120.6 (8)
C7—C8—C9110.8 (5)C41—C46—H46119.7
C19—C8—C9107.9 (6)C45—C46—H46119.7
C7—C8—C20110.6 (7)C48—C47—C52117.1 (6)
C19—C8—C20110.5 (7)C48—C47—C34120.1 (6)
C9—C8—C20108.5 (6)C52—C47—C34122.1 (6)
C10—C9—C14118.0 (6)C49—C48—C47121.9 (7)
C10—C9—C8120.4 (6)C49—C48—H48119.0
C14—C9—C8121.6 (6)C47—C48—H48119.0
C9—C10—C11124.0 (7)C48—C49—C50120.2 (7)
C9—C10—H10118.0C48—C49—H49119.9
C11—C10—H10118.0C50—C49—H49119.9
C12—C11—C10115.3 (7)C51—C50—C49118.2 (7)
C12—C11—C21123.4 (7)C51—C50—H50120.9
C10—C11—C21121.2 (7)C49—C50—H50120.9
C13—C12—C11123.7 (7)C52—C51—C50121.2 (7)
C13—C12—H12118.1C52—C51—H51119.4
C11—C12—H12118.1C50—C51—H51119.4
C12—C13—C14118.4 (6)C51—C52—C47121.4 (7)
C12—C13—C53115.7 (6)C51—C52—H52119.3
C14—C13—C53125.9 (6)C47—C52—H52119.3
O1—C14—C9122.5 (6)O54—C53—N55122.2 (6)
O1—C14—C13117.0 (5)O54—C53—C13117.8 (6)
C9—C14—C13120.4 (6)N55—C53—C13120.0 (6)
C18—C15—C16110.0 (10)C53—N55—C56125.2 (5)
C18—C15—C17107.5 (8)C53—N55—H55117.4
C16—C15—C17107.5 (10)C56—N55—H55117.4
C18—C15—C5112.4 (7)C57—C56—C61119.8 (6)
C16—C15—C5111.6 (7)C57—C56—N55118.7 (5)
C17—C15—C5107.7 (7)C61—C56—N55121.4 (6)
C15—C16—H16A109.5C58—C57—C56120.5 (6)
C15—C16—H16B109.5C58—C57—H57119.7
H16A—C16—H16B109.5C56—C57—H57119.7
C15—C16—H16C109.5C57—C58—C59120.5 (6)
H16A—C16—H16C109.5C57—C58—H58119.8
H16B—C16—H16C109.5C59—C58—H58119.8
C15—C17—H17A109.5C60—C59—C58117.2 (5)
C15—C17—H17B109.5C60—C59—C62123.5 (5)
H17A—C17—H17B109.5C58—C59—C62119.3 (5)
C15—C17—H17C109.5C59—C60—C61122.7 (5)
H17A—C17—H17C109.5C59—C60—H60118.6
H17B—C17—H17C109.5C61—C60—H60118.6
C15—C18—H18A109.5C56—C61—C60119.0 (6)
C15—C18—H18B109.5C56—C61—H61120.5
H18A—C18—H18B109.5C60—C61—H61120.5
C15—C18—H18C109.5C63—C62—C75111.0 (5)
H18A—C18—H18C109.5C63—C62—C59109.8 (5)
H18B—C18—H18C109.5C75—C62—C59109.4 (5)
C8—C19—H19A109.5C63—C62—C69110.4 (5)
C8—C19—H19B109.5C75—C62—C69107.2 (5)
H19A—C19—H19B109.5C59—C62—C69109.0 (5)
C8—C19—H19C109.5C68—C63—C64115.7 (7)
H19A—C19—H19C109.5C68—C63—C62123.7 (7)
H19B—C19—H19C109.5C64—C63—C62120.3 (6)
C8—C20—H20A109.5C65—C64—C63122.1 (9)
C8—C20—H20B109.5C65—C64—H64118.9
H20A—C20—H20B109.5C63—C64—H64118.9
C8—C20—H20C109.5C64—C65—C66121.0 (10)
H20A—C20—H20C109.5C64—C65—H65119.5
H20B—C20—H20C109.5C66—C65—H65119.5
C11—C21—C24113.1 (8)C67—C66—C65117.8 (9)
C11—C21—C22110.9 (7)C67—C66—H66121.1
C24—C21—C22106.7 (9)C65—C66—H66121.1
C11—C21—C23110.4 (8)C68—C67—C66121.3 (10)
C24—C21—C23107.4 (9)C68—C67—H67119.3
C22—C21—C23108.1 (10)C66—C67—H67119.3
C21—C22—H22A109.5C63—C68—C67122.0 (9)
C21—C22—H22B109.5C63—C68—H68119.0
H22A—C22—H22B109.5C67—C68—H68119.0
C21—C22—H22C109.5C74—C69—C70118.9 (5)
H22A—C22—H22C109.5C74—C69—C62119.6 (5)
H22B—C22—H22C109.5C70—C69—C62121.5 (6)
C21—C23—H23A109.5C69—C70—C71119.3 (6)
C21—C23—H23B109.5C69—C70—H70120.3
H23A—C23—H23B109.5C71—C70—H70120.3
C21—C23—H23C109.5C72—C71—C70121.9 (6)
H23A—C23—H23C109.5C72—C71—H71119.0
H23B—C23—H23C109.5C70—C71—H71119.0
C21—C24—H24A109.5C71—C72—C73118.5 (6)
C21—C24—H24B109.5C71—C72—H72120.7
H24A—C24—H24B109.5C73—C72—H72120.7
C21—C24—H24C109.5C72—C73—C74119.7 (6)
H24A—C24—H24C109.5C72—C73—H73120.2
H24B—C24—H24C109.5C74—C73—H73120.2
O26—C25—N27125.1 (6)C69—C74—C73121.6 (6)
O26—C25—C3122.7 (6)C69—C74—H74119.2
N27—C25—C3112.3 (5)C73—C74—H74119.2
C25—N27—C28129.2 (5)C80—C75—C76116.8 (6)
C25—N27—H27115.4C80—C75—C62123.9 (5)
C28—N27—H27115.4C76—C75—C62119.3 (5)
C33—C28—C29118.3 (5)C77—C76—C75121.5 (6)
C33—C28—N27125.5 (6)C77—C76—H76119.2
C29—C28—N27116.0 (6)C75—C76—H76119.2
C30—C29—C28121.5 (6)C76—C77—C78120.9 (6)
C30—C29—H29119.3C76—C77—H77119.5
C28—C29—H29119.3C78—C77—H77119.5
C29—C30—C31121.8 (6)C77—C78—C79118.5 (6)
C29—C30—H30119.1C77—C78—H78120.7
C31—C30—H30119.1C79—C78—H78120.7
C30—C31—C32116.3 (6)C80—C79—C78121.1 (6)
C30—C31—C34121.9 (5)C80—C79—H79119.5
C32—C31—C34121.3 (5)C78—C79—H79119.5
C33—C32—C31121.8 (6)C79—C80—C75121.2 (6)
C33—C32—H32119.1C79—C80—H80119.4
C31—C32—H32119.1C75—C80—H80119.4
C28—C33—C32120.2 (6)C2L—O1L—H1L108.2
C28—C33—H33119.9O1L—C2L—H2LA109.5
C32—C33—H33119.9O1L—C2L—H2LB109.5
C31—C34—C47102.9 (5)H2LA—C2L—H2LB109.5
C31—C34—C35112.4 (5)O1L—C2L—H2LC109.5
C47—C34—C35112.4 (5)H2LA—C2L—H2LC109.5
C31—C34—C41112.5 (5)H2LB—C2L—H2LC109.5
C47—C34—C41113.6 (5)C4L—O3L—H3L109.5
C35—C34—C41103.4 (5)O3L—C4L—H4LA111.4
C36—C35—C40116.8 (6)O3L—C4L—H4LB106.4
C36—C35—C34122.3 (6)H4LA—C4L—H4LB109.5
C40—C35—C34120.6 (6)O3L—C4L—H4LC110.6
C35—C36—C37122.5 (7)H4LA—C4L—H4LC109.5
C35—C36—H36118.7H4LB—C4L—H4LC109.5
C37—C36—H36118.7H5LA—O5L—H5LB105.5
C38—C37—C36120.2 (7)O7L—C6L—H6LA109.5
C38—C37—H37119.9O7L—C6L—H6LB109.5
C36—C37—H37119.9H6LA—C6L—H6LB109.5
C37—C38—C39119.0 (7)O7L—C6L—H6LC109.5
C37—C38—H38120.5H6LA—C6L—H6LC109.5
C39—C38—H38120.5H6LB—C6L—H6LC109.5
C38—C39—C40120.3 (8)C6L—O7L—H7L104.7
C38—C39—H39119.8
C14—O1—C2—C3175.8 (5)C36—C35—C40—C394.1 (10)
C14—O1—C2—C70.9 (9)C34—C35—C40—C39177.7 (6)
C7—C2—C3—C45.1 (10)C31—C34—C41—C46158.8 (6)
O1—C2—C3—C4178.2 (5)C47—C34—C41—C4642.3 (8)
C7—C2—C3—C25172.6 (6)C35—C34—C41—C4679.7 (7)
O1—C2—C3—C254.0 (9)C31—C34—C41—C4232.4 (8)
C2—C3—C4—C50.2 (10)C47—C34—C41—C42148.9 (6)
C25—C3—C4—C5177.7 (6)C35—C34—C41—C4289.1 (7)
C3—C4—C5—C63.0 (10)C46—C41—C42—C434.9 (10)
C3—C4—C5—C15179.5 (6)C34—C41—C42—C43174.2 (6)
C4—C5—C6—C71.6 (11)C41—C42—C43—C445.6 (12)
C15—C5—C6—C7179.1 (7)C42—C43—C44—C454.7 (12)
C3—C2—C7—C66.4 (10)C43—C44—C45—C463.6 (12)
O1—C2—C7—C6177.2 (6)C42—C41—C46—C453.7 (9)
C3—C2—C7—C8172.1 (6)C34—C41—C46—C45173.1 (6)
O1—C2—C7—C84.4 (10)C44—C45—C46—C413.3 (11)
C5—C6—C7—C22.9 (10)C31—C34—C47—C4882.4 (7)
C5—C6—C7—C8175.5 (7)C35—C34—C47—C4838.8 (8)
C2—C7—C8—C19114.8 (7)C41—C34—C47—C48155.7 (6)
C6—C7—C8—C1963.5 (9)C31—C34—C47—C5287.9 (7)
C2—C7—C8—C93.4 (9)C35—C34—C47—C52150.9 (6)
C6—C7—C8—C9178.2 (6)C41—C34—C47—C5234.0 (8)
C2—C7—C8—C20123.8 (7)C52—C47—C48—C491.7 (10)
C6—C7—C8—C2057.9 (8)C34—C47—C48—C49172.4 (6)
C7—C8—C9—C10179.3 (6)C47—C48—C49—C501.1 (12)
C19—C8—C9—C1060.7 (9)C48—C49—C50—C510.3 (12)
C20—C8—C9—C1059.1 (9)C49—C50—C51—C520.2 (13)
C7—C8—C9—C140.5 (9)C50—C51—C52—C470.9 (12)
C19—C8—C9—C14119.1 (7)C48—C47—C52—C511.6 (10)
C20—C8—C9—C14121.1 (7)C34—C47—C52—C51172.1 (7)
C14—C9—C10—C110.4 (11)C12—C13—C53—O5410.8 (9)
C8—C9—C10—C11179.7 (7)C14—C13—C53—O54168.8 (6)
C9—C10—C11—C121.9 (11)C12—C13—C53—N55167.9 (6)
C9—C10—C11—C21177.6 (7)C14—C13—C53—N5512.5 (10)
C10—C11—C12—C131.7 (10)O54—C53—N55—C560.8 (10)
C21—C11—C12—C13177.8 (7)C13—C53—N55—C56177.9 (6)
C11—C12—C13—C140.9 (10)C53—N55—C56—C57143.0 (6)
C11—C12—C13—C53178.7 (6)C53—N55—C56—C6134.1 (10)
C2—O1—C14—C93.2 (8)C61—C56—C57—C580.0 (10)
C2—O1—C14—C13177.6 (5)N55—C56—C57—C58177.1 (6)
C10—C9—C14—O1176.0 (6)C56—C57—C58—C593.5 (9)
C8—C9—C14—O13.8 (10)C57—C58—C59—C606.2 (9)
C10—C9—C14—C133.1 (9)C57—C58—C59—C62173.2 (6)
C8—C9—C14—C13177.0 (6)C58—C59—C60—C615.6 (10)
C12—C13—C14—O1175.9 (5)C62—C59—C60—C61173.8 (6)
C53—C13—C14—O14.6 (9)C57—C56—C61—C600.8 (10)
C12—C13—C14—C93.4 (9)N55—C56—C61—C60176.3 (6)
C53—C13—C14—C9176.2 (6)C59—C60—C61—C562.2 (10)
C6—C5—C15—C1838.0 (11)C60—C59—C62—C63130.5 (6)
C4—C5—C15—C18144.6 (9)C58—C59—C62—C6350.1 (7)
C6—C5—C15—C16162.1 (10)C60—C59—C62—C75107.4 (6)
C4—C5—C15—C1620.4 (12)C58—C59—C62—C7572.0 (7)
C6—C5—C15—C1780.2 (10)C60—C59—C62—C699.5 (8)
C4—C5—C15—C1797.3 (9)C58—C59—C62—C69171.1 (5)
C12—C11—C21—C240.3 (13)C75—C62—C63—C6829.7 (8)
C10—C11—C21—C24179.8 (9)C59—C62—C63—C68150.8 (6)
C12—C11—C21—C22119.5 (10)C69—C62—C63—C6889.1 (7)
C10—C11—C21—C2259.9 (11)C75—C62—C63—C64155.9 (5)
C12—C11—C21—C23120.7 (9)C59—C62—C63—C6434.7 (7)
C10—C11—C21—C2359.9 (11)C69—C62—C63—C6485.4 (7)
C2—C3—C25—O2655.3 (9)C68—C63—C64—C650.2 (10)
C4—C3—C25—O26127.0 (7)C62—C63—C64—C65175.1 (6)
C2—C3—C25—N27125.0 (7)C63—C64—C65—C661.0 (11)
C4—C3—C25—N2752.7 (8)C64—C65—C66—C671.0 (12)
O26—C25—N27—C288.3 (12)C65—C66—C67—C680.3 (12)
C3—C25—N27—C28171.4 (6)C64—C63—C68—C670.6 (10)
C25—N27—C28—C335.2 (12)C62—C63—C68—C67174.1 (6)
C25—N27—C28—C29178.2 (7)C66—C67—C68—C630.5 (12)
C33—C28—C29—C300.9 (11)C63—C62—C69—C74168.0 (6)
N27—C28—C29—C30175.9 (6)C75—C62—C69—C7447.0 (7)
C28—C29—C30—C311.7 (11)C59—C62—C69—C7471.3 (7)
C29—C30—C31—C324.0 (10)C63—C62—C69—C7011.8 (8)
C29—C30—C31—C34175.9 (6)C75—C62—C69—C70132.8 (6)
C30—C31—C32—C333.9 (10)C59—C62—C69—C70108.8 (6)
C34—C31—C32—C33175.9 (6)C74—C69—C70—C710.7 (9)
C29—C28—C33—C320.9 (10)C62—C69—C70—C71179.5 (6)
N27—C28—C33—C32175.5 (7)C69—C70—C71—C720.7 (11)
C31—C32—C33—C281.5 (10)C70—C71—C72—C730.8 (10)
C30—C31—C34—C4789.9 (7)C71—C72—C73—C740.3 (10)
C32—C31—C34—C4781.7 (7)C70—C69—C74—C731.8 (9)
C30—C31—C34—C3531.3 (8)C62—C69—C74—C73178.3 (5)
C32—C31—C34—C35157.1 (6)C72—C73—C74—C691.7 (9)
C30—C31—C34—C41147.5 (6)C63—C62—C75—C80101.1 (7)
C32—C31—C34—C4141.0 (8)C59—C62—C75—C8020.2 (8)
C31—C34—C35—C36149.2 (6)C69—C62—C75—C80138.3 (6)
C47—C34—C35—C3633.6 (8)C63—C62—C75—C7681.1 (7)
C41—C34—C35—C3689.3 (7)C59—C62—C75—C76157.6 (6)
C31—C34—C35—C4037.7 (8)C69—C62—C75—C7639.5 (7)
C47—C34—C35—C40153.2 (6)C80—C75—C76—C770.1 (10)
C41—C34—C35—C4083.9 (7)C62—C75—C76—C77178.0 (7)
C40—C35—C36—C373.1 (10)C75—C76—C77—C780.3 (12)
C34—C35—C36—C37176.5 (6)C76—C77—C78—C790.0 (12)
C35—C36—C37—C380.4 (11)C77—C78—C79—C800.5 (12)
C36—C37—C38—C391.4 (11)C78—C79—C80—C750.7 (12)
C37—C38—C39—C400.3 (11)C76—C75—C80—C790.4 (10)
C38—C39—C40—C352.5 (11)C62—C75—C80—C79177.4 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N27—H27···O5L0.882.052.863 (9)154
N55—H55···O10.882.002.693 (7)135
N55—H55···O260.882.383.060 (7)134
O1L—H1L···O260.851.972.816 (9)179
O3L—H3L···O7L0.842.192.827 (17)133
O5L—H5LA···O3L0.902.123.004 (14)168
O5L—H5LB···O1Li0.852.132.974 (11)179
O7L—H7L···O54i0.851.952.800 (13)179
Symmetry code: (i) x1, y, z.
 

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