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There are two independent mol­ecules in the structure of the title compound, C24H16N2O6, one in a general position, the other on a twofold axis of space group Pbcn. There are thus one and a half mol­ecules in the asymmetric unit. C—H...O, C—H...N and C—H...π interactions exert some influence on the molecular conformation and packing in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804004386/na6298sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804004386/na6298Isup2.hkl
Contains datablock I

CCDC reference: 238764

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.044
  • wR factor = 0.118
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C25 - C26 .. 7.73 su
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 - C3 .. 5.18 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C22 - C23 .. 6.45 su PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C3 ... 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C2 - C4 ... 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C25 - C26 ... 1.45 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N1 -C1 -C3 -C8 43.00 17.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 N1 -C1 -C3 -C4 -135.00 17.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 N2 -C2 -C4 -C5 69.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N2 -C2 -C4 -C3 -111.00 14.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 63 N3 -C25 -C26 -C27 138.00 7.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 64 N3 -C25 -C26 -C26 -41.00 7.00 1.555 1.555 1.555 4.656
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: WinGX (Farrugia, 1997) and PARST (Nardelli, 1995).

Dimethyl 2,2'-(4,5-dimercapto-o-phenylenedioxy)dibenzoate top
Crystal data top
C24H16N2O6F(000) = 2664
Mr = 428.39Dx = 1.382 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 24564 reflections
a = 22.1158 (16) Åθ = 1.8–24.3°
b = 12.8114 (9) ŵ = 0.10 mm1
c = 21.802 (2) ÅT = 293 K
V = 6177.2 (9) Å3Prism, yellow
Z = 120.33 × 0.27 × 0.20 mm
Data collection top
STOE IPDS-II
diffractometer
2621 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.093
Graphite monochromatorθmax = 26.0°, θmin = 1.8°
Detector resolution: 6.67 pixels mm-1h = 2727
ω scank = 1515
82028 measured reflectionsl = 2626
6080 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.044H-atom parameters constrained
wR(F2) = 0.118 w = 1/[σ2(Fo2) + (0.0599P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.80(Δ/σ)max < 0.001
6080 reflectionsΔρmax = 0.23 e Å3
434 parametersΔρmin = 0.15 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00106 (16)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O10.60147 (7)0.13723 (12)0.61300 (8)0.0643 (5)
O20.66107 (8)0.31129 (13)0.60201 (9)0.0696 (5)
O30.60440 (9)0.12408 (15)0.48690 (9)0.0806 (5)
O40.59721 (9)0.03981 (15)0.45189 (9)0.0832 (6)
O50.79331 (9)0.48266 (15)0.68436 (10)0.0872 (6)
O60.69766 (10)0.43463 (16)0.70231 (10)0.0889 (6)
O70.55798 (8)0.68426 (12)0.75617 (9)0.0756 (6)
O80.67944 (9)0.73909 (17)0.61661 (10)0.0910 (6)
O90.60015 (10)0.63766 (15)0.63743 (10)0.0926 (7)
N10.35738 (13)0.3175 (2)0.59228 (13)0.0969 (9)
N20.45192 (12)0.5866 (2)0.56902 (12)0.0914 (8)
N30.58765 (12)0.22472 (19)0.76046 (11)0.0862 (7)
C10.40895 (14)0.3189 (2)0.59233 (12)0.0705 (7)
C20.47584 (12)0.5094 (2)0.57796 (12)0.0673 (7)
C30.47419 (11)0.31905 (19)0.59355 (10)0.0571 (6)
C40.50667 (12)0.41178 (18)0.58779 (11)0.0579 (6)
C50.56884 (12)0.41047 (18)0.59085 (11)0.0607 (7)
H50.59030.47260.58750.073*
C60.59935 (11)0.31799 (18)0.59878 (11)0.0560 (6)
C70.56702 (11)0.22498 (18)0.60438 (11)0.0557 (6)
C80.50526 (12)0.22570 (18)0.60215 (11)0.0590 (6)
H80.48390.16360.60640.071*
C90.57211 (11)0.04068 (18)0.60894 (13)0.0595 (6)
C100.55264 (13)0.0034 (2)0.66272 (13)0.0731 (8)
H100.55680.03240.69960.088*
C110.52665 (13)0.1017 (2)0.66146 (15)0.0823 (8)
H110.51330.13240.69770.099*
C120.52062 (13)0.1538 (2)0.60730 (16)0.0794 (8)
H120.50260.21940.60650.095*
C130.54103 (12)0.1095 (2)0.55400 (14)0.0700 (7)
H130.53690.14600.51730.084*
C140.56785 (11)0.01108 (18)0.55345 (12)0.0592 (6)
C150.59137 (12)0.0343 (2)0.49523 (13)0.0674 (7)
C160.62095 (16)0.0073 (3)0.39308 (14)0.1005 (10)
H16A0.62290.06630.36610.151*
H16B0.66070.02120.39850.151*
H16C0.59490.04490.37570.151*
C170.69304 (12)0.3877 (2)0.56942 (14)0.0671 (7)
C180.68602 (13)0.3904 (2)0.50672 (15)0.0815 (8)
H180.65990.34390.48740.098*
C190.71782 (15)0.4621 (3)0.47289 (15)0.0889 (9)
H190.71250.46570.43060.107*
C200.75733 (14)0.5285 (2)0.50146 (16)0.0863 (9)
H200.77880.57730.47860.104*
C210.76552 (12)0.5231 (2)0.56459 (16)0.0768 (8)
H210.79330.56710.58350.092*
C220.73255 (11)0.4528 (2)0.59964 (13)0.0633 (7)
C230.73789 (13)0.4544 (2)0.66689 (15)0.0677 (7)
C240.80549 (16)0.4909 (3)0.74952 (15)0.1018 (11)
H24A0.84680.51160.75570.153*
H24B0.79870.42440.76870.153*
H24C0.77910.54200.76740.153*
C250.56397 (12)0.3028 (2)0.75635 (11)0.0613 (7)
C260.53156 (10)0.40089 (17)0.75287 (10)0.0531 (6)
C270.56297 (11)0.49449 (18)0.75626 (11)0.0587 (6)
H270.60480.49460.76040.070*
C280.53156 (10)0.58706 (17)0.75336 (11)0.0579 (6)
C290.61995 (12)0.69344 (19)0.76755 (14)0.0661 (7)
C300.63799 (15)0.7077 (2)0.82688 (16)0.0828 (9)
H300.60980.70410.85850.099*
C310.69803 (17)0.7276 (2)0.84004 (16)0.0888 (9)
H310.71020.73700.88050.107*
C320.73926 (15)0.7335 (2)0.79398 (17)0.0848 (9)
H320.77970.74580.80300.102*
C330.72134 (12)0.72117 (19)0.73398 (15)0.0719 (7)
H330.74980.72610.70270.086*
C340.66103 (12)0.70144 (18)0.71954 (13)0.0628 (7)
C350.64255 (14)0.6882 (2)0.65442 (15)0.0714 (8)
C360.66687 (15)0.7318 (3)0.55180 (15)0.1029 (11)
H36A0.69600.77210.52940.154*
H36B0.62700.75820.54370.154*
H36C0.66920.66010.53910.154*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0605 (10)0.0478 (10)0.0846 (12)0.0019 (8)0.0094 (9)0.0053 (8)
O20.0577 (11)0.0584 (10)0.0925 (14)0.0066 (9)0.0099 (10)0.0064 (10)
O30.0917 (14)0.0620 (12)0.0881 (14)0.0046 (10)0.0039 (11)0.0107 (10)
O40.0924 (14)0.0836 (13)0.0737 (13)0.0116 (11)0.0127 (11)0.0128 (11)
O50.0747 (14)0.0933 (14)0.0937 (16)0.0188 (11)0.0165 (11)0.0068 (11)
O60.0752 (14)0.1013 (15)0.0902 (16)0.0032 (12)0.0018 (12)0.0036 (12)
O70.0550 (11)0.0469 (10)0.1249 (17)0.0045 (8)0.0052 (10)0.0011 (10)
O80.0928 (15)0.1026 (16)0.0776 (15)0.0157 (12)0.0081 (12)0.0089 (12)
O90.1014 (16)0.0692 (13)0.1073 (16)0.0196 (12)0.0267 (13)0.0002 (11)
N10.0645 (17)0.121 (2)0.105 (2)0.0065 (15)0.0003 (15)0.0154 (16)
N20.1027 (19)0.0706 (17)0.101 (2)0.0220 (15)0.0071 (16)0.0028 (14)
N30.111 (2)0.0620 (15)0.0855 (18)0.0250 (14)0.0079 (15)0.0054 (13)
C10.069 (2)0.0784 (19)0.0643 (18)0.0053 (16)0.0019 (15)0.0038 (14)
C20.0744 (18)0.0628 (18)0.0648 (17)0.0083 (15)0.0000 (14)0.0052 (14)
C30.0561 (16)0.0636 (16)0.0517 (15)0.0018 (13)0.0006 (12)0.0042 (12)
C40.0681 (18)0.0532 (15)0.0525 (15)0.0058 (13)0.0004 (12)0.0044 (12)
C50.0701 (18)0.0489 (15)0.0630 (17)0.0045 (13)0.0026 (13)0.0034 (12)
C60.0559 (16)0.0544 (15)0.0576 (16)0.0024 (13)0.0041 (12)0.0059 (12)
C70.0625 (17)0.0478 (14)0.0568 (16)0.0022 (13)0.0049 (12)0.0056 (12)
C80.0638 (17)0.0505 (14)0.0627 (17)0.0035 (13)0.0030 (13)0.0041 (12)
C90.0587 (15)0.0460 (14)0.0737 (19)0.0007 (12)0.0054 (14)0.0006 (14)
C100.084 (2)0.0641 (17)0.071 (2)0.0051 (15)0.0006 (15)0.0013 (15)
C110.094 (2)0.0677 (19)0.085 (2)0.0033 (17)0.0102 (18)0.0157 (17)
C120.085 (2)0.0512 (16)0.101 (2)0.0033 (14)0.0080 (19)0.0078 (17)
C130.0719 (18)0.0540 (16)0.084 (2)0.0006 (14)0.0009 (16)0.0081 (15)
C140.0589 (15)0.0488 (15)0.0699 (18)0.0001 (12)0.0022 (13)0.0004 (13)
C150.0613 (17)0.0653 (17)0.076 (2)0.0006 (14)0.0029 (15)0.0032 (17)
C160.102 (2)0.129 (3)0.071 (2)0.015 (2)0.0146 (18)0.006 (2)
C170.0578 (16)0.0631 (16)0.080 (2)0.0017 (14)0.0028 (15)0.0008 (15)
C180.074 (2)0.087 (2)0.083 (2)0.0086 (17)0.0054 (17)0.0039 (18)
C190.082 (2)0.107 (2)0.079 (2)0.0011 (19)0.0010 (18)0.003 (2)
C200.072 (2)0.093 (2)0.093 (3)0.0013 (17)0.0130 (18)0.013 (2)
C210.0558 (17)0.0711 (18)0.104 (3)0.0042 (14)0.0012 (16)0.0033 (17)
C220.0517 (15)0.0607 (15)0.077 (2)0.0018 (13)0.0024 (14)0.0022 (15)
C230.0544 (18)0.0560 (16)0.093 (2)0.0036 (13)0.0008 (17)0.0042 (15)
C240.121 (3)0.091 (2)0.093 (3)0.006 (2)0.034 (2)0.0121 (18)
C250.0742 (18)0.0571 (16)0.0526 (16)0.0004 (14)0.0012 (13)0.0020 (13)
C260.0631 (14)0.0466 (13)0.0495 (14)0.0077 (11)0.0040 (13)0.0009 (11)
C270.0538 (14)0.0532 (14)0.0690 (17)0.0020 (12)0.0040 (13)0.0019 (12)
C280.0575 (14)0.0477 (14)0.0685 (16)0.0023 (11)0.0074 (13)0.0011 (12)
C290.0586 (18)0.0520 (15)0.088 (2)0.0066 (12)0.0003 (16)0.0008 (14)
C300.087 (2)0.075 (2)0.086 (2)0.0077 (17)0.0123 (18)0.0096 (17)
C310.099 (3)0.084 (2)0.083 (2)0.0171 (19)0.011 (2)0.0066 (17)
C320.075 (2)0.080 (2)0.100 (3)0.0148 (16)0.016 (2)0.0050 (19)
C330.0614 (18)0.0610 (16)0.093 (2)0.0098 (13)0.0008 (16)0.0024 (15)
C340.0598 (17)0.0458 (14)0.083 (2)0.0041 (12)0.0027 (15)0.0044 (13)
C350.0717 (19)0.0476 (15)0.095 (2)0.0008 (15)0.0049 (18)0.0050 (16)
C360.116 (3)0.114 (3)0.079 (2)0.019 (2)0.002 (2)0.009 (2)
Geometric parameters (Å, º) top
O1—C71.371 (3)C14—C151.490 (4)
O1—C91.400 (3)C16—H16A0.9600
O2—C61.370 (3)C16—H16B0.9600
O2—C171.401 (3)C16—H16C0.9600
O3—C151.200 (3)C17—C221.376 (3)
O4—C151.345 (3)C17—C181.376 (4)
O4—C161.447 (3)C18—C191.373 (4)
O5—C231.334 (3)C18—H180.9300
O5—C241.450 (3)C19—C201.369 (4)
O6—C231.205 (3)C19—H190.9300
O7—C281.377 (3)C20—C211.390 (4)
O7—C291.398 (3)C20—H200.9300
O8—C351.331 (3)C21—C221.389 (4)
O8—C361.443 (4)C21—H210.9300
O9—C351.198 (3)C22—C231.471 (4)
N1—C11.141 (3)C24—H24A0.9600
N2—C21.139 (3)C24—H24B0.9600
N3—C251.133 (3)C24—H24C0.9600
C1—C31.443 (4)C25—C261.449 (3)
C2—C41.440 (4)C26—C271.388 (3)
C3—C81.392 (3)C26—C26i1.401 (4)
C3—C41.394 (3)C27—C281.376 (3)
C4—C51.376 (3)C27—H270.9300
C5—C61.374 (3)C28—C28i1.404 (5)
C5—H50.9300C29—C301.366 (4)
C6—C71.395 (3)C29—C341.390 (4)
C7—C81.367 (3)C30—C311.382 (4)
C8—H80.9300C30—H300.9300
C9—C101.371 (3)C31—C321.359 (4)
C9—C141.383 (3)C31—H310.9300
C10—C111.385 (4)C32—C331.376 (4)
C10—H100.9300C32—H320.9300
C11—C121.363 (4)C33—C341.393 (4)
C11—H110.9300C33—H330.9300
C12—C131.370 (4)C34—C351.487 (4)
C12—H120.9300C36—H36A0.9600
C13—C141.394 (3)C36—H36B0.9600
C13—H130.9300C36—H36C0.9600
C7—O1—C9117.26 (17)C20—C19—C18119.9 (3)
C6—O2—C17115.67 (19)C20—C19—H19120.0
C15—O4—C16117.0 (2)C18—C19—H19120.0
C23—O5—C24118.1 (3)C19—C20—C21120.2 (3)
C28—O7—C29120.00 (19)C19—C20—H20119.9
C35—O8—C36117.2 (2)C21—C20—H20119.9
N1—C1—C3178.7 (3)C22—C21—C20120.6 (3)
N2—C2—C4178.6 (3)C22—C21—H21119.7
C8—C3—C4119.3 (2)C20—C21—H21119.7
C8—C3—C1119.6 (2)C17—C22—C21117.6 (3)
C4—C3—C1121.0 (2)C17—C22—C23122.5 (3)
C5—C4—C3120.0 (2)C21—C22—C23119.8 (3)
C5—C4—C2119.4 (2)O6—C23—O5123.6 (3)
C3—C4—C2120.6 (2)O6—C23—C22125.2 (3)
C6—C5—C4120.5 (2)O5—C23—C22111.2 (3)
C6—C5—H5119.8O5—C24—H24A109.5
C4—C5—H5119.8O5—C24—H24B109.5
O2—C6—C5123.4 (2)H24A—C24—H24B109.5
O2—C6—C7116.9 (2)O5—C24—H24C109.5
C5—C6—C7119.7 (2)H24A—C24—H24C109.5
C8—C7—O1124.5 (2)H24B—C24—H24C109.5
C8—C7—C6120.2 (2)N3—C25—C26177.4 (3)
O1—C7—C6115.3 (2)C27—C26—C26i120.22 (13)
C7—C8—C3120.3 (2)C27—C26—C25119.9 (2)
C7—C8—H8119.9C26i—C26—C25119.83 (14)
C3—C8—H8119.9C28—C27—C26119.3 (2)
C10—C9—C14122.0 (2)C28—C27—H27120.3
C10—C9—O1117.1 (2)C26—C27—H27120.3
C14—C9—O1120.7 (2)C27—C28—O7124.3 (2)
C9—C10—C11119.2 (3)C27—C28—C28i120.46 (14)
C9—C10—H10120.4O7—C28—C28i115.26 (12)
C11—C10—H10120.4C30—C29—C34120.8 (3)
C12—C11—C10120.2 (3)C30—C29—O7117.8 (3)
C12—C11—H11119.9C34—C29—O7120.9 (3)
C10—C11—H11119.9C29—C30—C31120.1 (3)
C11—C12—C13120.0 (3)C29—C30—H30119.9
C11—C12—H12120.0C31—C30—H30119.9
C13—C12—H12120.0C32—C31—C30120.1 (3)
C12—C13—C14121.5 (3)C32—C31—H31119.9
C12—C13—H13119.3C30—C31—H31119.9
C14—C13—H13119.3C31—C32—C33120.2 (3)
C9—C14—C13117.1 (2)C31—C32—H32119.9
C9—C14—C15122.3 (2)C33—C32—H32119.9
C13—C14—C15120.6 (2)C32—C33—C34120.8 (3)
O3—C15—O4123.2 (3)C32—C33—H33119.6
O3—C15—C14125.9 (3)C34—C33—H33119.6
O4—C15—C14110.9 (2)C29—C34—C33118.0 (3)
O4—C16—H16A109.5C29—C34—C35122.1 (3)
O4—C16—H16B109.5C33—C34—C35120.0 (3)
H16A—C16—H16B109.5O9—C35—O8123.6 (3)
O4—C16—H16C109.5O9—C35—C34124.9 (3)
H16A—C16—H16C109.5O8—C35—C34111.5 (3)
H16B—C16—H16C109.5O8—C36—H36A109.5
C22—C17—C18122.1 (3)O8—C36—H36B109.5
C22—C17—O2120.1 (3)H36A—C36—H36B109.5
C18—C17—O2117.7 (3)O8—C36—H36C109.5
C19—C18—C17119.5 (3)H36A—C36—H36C109.5
C19—C18—H18120.2H36B—C36—H36C109.5
C17—C18—H18120.2
N1—C1—C3—C843 (17)C22—C17—C18—C192.1 (4)
N1—C1—C3—C4135 (17)O2—C17—C18—C19178.2 (2)
C8—C3—C4—C50.2 (4)C17—C18—C19—C201.7 (5)
C1—C3—C4—C5178.1 (2)C18—C19—C20—C210.3 (5)
C8—C3—C4—C2179.1 (2)C19—C20—C21—C221.9 (4)
C1—C3—C4—C22.5 (4)C18—C17—C22—C210.4 (4)
N2—C2—C4—C569 (14)O2—C17—C22—C21176.5 (2)
N2—C2—C4—C3111 (14)C18—C17—C22—C23176.5 (3)
C3—C4—C5—C60.9 (4)O2—C17—C22—C237.4 (4)
C2—C4—C5—C6178.5 (2)C20—C21—C22—C171.5 (4)
C17—O2—C6—C529.3 (3)C20—C21—C22—C23174.7 (3)
C17—O2—C6—C7151.1 (2)C24—O5—C23—O60.6 (4)
C4—C5—C6—O2179.8 (2)C24—O5—C23—C22178.4 (2)
C4—C5—C6—C70.7 (4)C17—C22—C23—O629.7 (4)
C9—O1—C7—C811.2 (3)C21—C22—C23—O6146.4 (3)
C9—O1—C7—C6169.9 (2)C17—C22—C23—O5151.4 (2)
O2—C6—C7—C8179.4 (2)C21—C22—C23—O532.6 (3)
C5—C6—C7—C80.2 (4)N3—C25—C26—C27138 (7)
O2—C6—C7—O10.5 (3)N3—C25—C26—C26i41 (7)
C5—C6—C7—O1179.1 (2)C26i—C26—C27—C280.6 (4)
O1—C7—C8—C3179.6 (2)C25—C26—C27—C28179.5 (2)
C6—C7—C8—C30.8 (4)C26—C27—C28—O7179.9 (2)
C4—C3—C8—C70.6 (4)C26—C27—C28—C28i0.4 (4)
C1—C3—C8—C7179.0 (2)C29—O7—C28—C275.4 (4)
C7—O1—C9—C1095.2 (3)C29—O7—C28—C28i175.1 (3)
C7—O1—C9—C1490.1 (3)C28—O7—C29—C3094.1 (3)
C14—C9—C10—C111.5 (4)C28—O7—C29—C3494.2 (3)
O1—C9—C10—C11176.1 (2)C34—C29—C30—C311.8 (4)
C9—C10—C11—C120.0 (4)O7—C29—C30—C31173.6 (2)
C10—C11—C12—C130.9 (4)C29—C30—C31—C320.3 (5)
C11—C12—C13—C140.4 (4)C30—C31—C32—C330.9 (5)
C10—C9—C14—C131.9 (4)C31—C32—C33—C340.7 (4)
O1—C9—C14—C13176.4 (2)C30—C29—C34—C332.0 (4)
C10—C9—C14—C15177.2 (2)O7—C29—C34—C33173.5 (2)
O1—C9—C14—C152.8 (4)C30—C29—C34—C35178.9 (2)
C12—C13—C14—C91.0 (4)O7—C29—C34—C357.4 (4)
C12—C13—C14—C15178.2 (2)C32—C33—C34—C290.7 (4)
C16—O4—C15—O30.5 (4)C32—C33—C34—C35179.9 (3)
C16—O4—C15—C14178.7 (2)C36—O8—C35—O90.1 (4)
C9—C14—C15—O316.1 (4)C36—O8—C35—C34179.4 (2)
C13—C14—C15—O3164.8 (3)C29—C34—C35—O926.4 (4)
C9—C14—C15—O4163.1 (2)C33—C34—C35—O9152.7 (3)
C13—C14—C15—O416.0 (3)C29—C34—C35—O8154.0 (2)
C6—O2—C17—C22121.1 (2)C33—C34—C35—O826.9 (3)
C6—O2—C17—C1862.7 (3)
Symmetry code: (i) x+1, y, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C5—H5···O90.932.393.159 (3)140
C27—H27···O60.932.533.293 (3)139
C21—H21···O1ii0.932.583.450 (3)157
C30—H30···N2i0.932.573.393 (4)147
C24—H24B···Cg5iii0.962.753.624 (4)152
Symmetry codes: (i) x+1, y, z+3/2; (ii) x+3/2, y+1/2, z; (iii) x+3/2, y1/2, z.
 

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