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The title compound, [Co(C7H5O3)2(C7H5N3O2)2(H2O)2]·2C7H5N3O2·2H2O, is composed of neutral CoII-containing complexes, accompanied by uncoordinated nitrobenzimidazole (Nbzim) molecules and water molecules. The CoII atom is located on a twofold axis and coordinated by two Nbzim molecules, two 3-hydroxybenzoate anions and two water molecules in a slightly distorted octahedral geometry. The crystal packing is stabilized by extensive hydrogen bonding and π–π stacking between coordinated and uncoordinated Nbzim molecules.
Supporting information
CCDC reference: 610792
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.003 Å
- R factor = 0.037
- wR factor = 0.099
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for O11 - N12 .. 13.61 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N11 - C12 .. 9.19 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N12 - C15 .. 11.11 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N13 - C12 .. 7.82 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for C16 - C17 .. 13.28 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for O21 - N22 .. 16.83 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for O22 - N22 .. 12.20 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N21 - C22 .. 7.14 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N22 - C25 .. 16.69 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N23 - C22 .. 17.56 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for C25 - C26 .. 8.11 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for C26 - C27 .. 14.35 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Co - N13 .. 22.86 su
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for N13 - C19 .. 6.49 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 - C16 .. 5.64 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for C24 - C29 .. 6.80 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - O1 .. 7.17 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N13
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N12
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N22
0 ALERT level A = In general: serious problem
13 ALERT level B = Potentially serious problem
9 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
21 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Diaquabis(3-hydroxybenzoato-
κO)bis(5-nitro-1
H-benzimidazole-
κN3)cobalt(II) bis(5-nitro-1
H-benzimidazole) dihydrate
top
Crystal data top
[Co(C7H5O3)2(C7H5N3O2)2(H2O)2]·2C7H5N3O2·2H2O | F(000) = 2180 |
Mr = 1057.77 | Dx = 1.607 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71075 Å |
Hall symbol: -C 2yc | Cell parameters from 18688 reflections |
a = 26.536 (8) Å | θ = 3.1–27.0° |
b = 9.547 (3) Å | µ = 0.49 mm−1 |
c = 18.026 (4) Å | T = 295 K |
β = 106.79 (1)° | Prism, pink |
V = 4372 (2) Å3 | 0.31 × 0.18 × 0.11 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 5000 independent reflections |
Radiation source: fine-focus sealed tube | 3990 reflections with I > 2σ(I)) |
Graphite monochromator | Rint = 0.035 |
Detector resolution: 10.0 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −34→34 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −12→12 |
Tmin = 0.857, Tmax = 0.945 | l = −20→23 |
20853 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.099 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0541P)2 + 1.4439P] where P = (Fo2 + 2Fc2)/3 |
5000 reflections | (Δ/σ)max = 0.001 |
330 parameters | Δρmax = 0.33 e Å−3 |
0 restraints | Δρmin = −0.31 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Co | 0.5000 | 0.03696 (3) | 0.2500 | 0.02791 (10) | |
O1 | 0.44817 (5) | −0.12694 (14) | 0.19347 (8) | 0.0465 (3) | |
H1A | 0.4208 | −0.1550 | 0.2124 | 0.070* | |
H1B | 0.4350 | −0.0570 | 0.1550 | 0.070* | |
O1W | 0.31098 (6) | −0.08546 (16) | 0.07573 (8) | 0.0500 (4) | |
H1 | 0.3216 | −0.1270 | 0.1245 | 0.075* | |
H2 | 0.3395 | −0.0382 | 0.0738 | 0.075* | |
O11 | 0.46308 (9) | 0.58547 (17) | 0.33353 (12) | 0.0793 (6) | |
O12 | 0.43518 (9) | 0.63831 (17) | 0.43099 (12) | 0.0827 (6) | |
O21 | 0.33654 (8) | 0.35677 (17) | 0.26107 (12) | 0.0735 (5) | |
O22 | 0.29234 (9) | 0.38418 (19) | 0.34238 (11) | 0.0794 (6) | |
O31 | 0.44518 (5) | 0.18648 (13) | 0.19349 (6) | 0.0347 (3) | |
O32 | 0.40528 (5) | 0.07167 (13) | 0.08407 (7) | 0.0385 (3) | |
O33 | 0.26615 (5) | 0.39393 (14) | −0.06284 (7) | 0.0413 (3) | |
H3 | 0.2410 | 0.4676 | −0.0687 | 0.062* | |
N13 | 0.46828 (6) | 0.04630 (14) | 0.34638 (8) | 0.0317 (3) | |
N11 | 0.43851 (7) | −0.01093 (16) | 0.44567 (9) | 0.0399 (4) | |
H11 | 0.4287 | −0.0626 | 0.4781 | 0.048* | |
N12 | 0.44873 (8) | 0.55199 (18) | 0.38951 (12) | 0.0528 (5) | |
N23 | 0.34878 (7) | −0.17692 (17) | 0.24145 (10) | 0.0446 (4) | |
N21 | 0.30682 (7) | −0.26565 (18) | 0.32122 (9) | 0.0444 (4) | |
H21 | 0.2940 | −0.3274 | 0.3454 | 0.053* | |
N22 | 0.31372 (7) | 0.31006 (19) | 0.30525 (10) | 0.0509 (4) | |
C12 | 0.45671 (7) | −0.05601 (19) | 0.38735 (10) | 0.0370 (4) | |
H12 | 0.4607 | −0.1502 | 0.3771 | 0.044* | |
C18 | 0.43846 (7) | 0.13227 (19) | 0.44379 (10) | 0.0360 (4) | |
C17 | 0.42405 (9) | 0.2325 (2) | 0.48974 (12) | 0.0491 (5) | |
H17 | 0.4118 | 0.2073 | 0.5313 | 0.059* | |
C16 | 0.42865 (9) | 0.3699 (2) | 0.47110 (12) | 0.0488 (5) | |
H16 | 0.4196 | 0.4404 | 0.5005 | 0.059* | |
C15 | 0.44671 (8) | 0.40419 (19) | 0.40849 (11) | 0.0399 (4) | |
C14 | 0.46140 (7) | 0.30722 (18) | 0.36168 (10) | 0.0354 (4) | |
H14 | 0.4733 | 0.3337 | 0.3200 | 0.042* | |
C19 | 0.45729 (7) | 0.16809 (18) | 0.38098 (9) | 0.0307 (3) | |
C22 | 0.33399 (9) | −0.2909 (2) | 0.26989 (11) | 0.0461 (5) | |
H22 | 0.3415 | −0.3806 | 0.2560 | 0.055* | |
C28 | 0.30354 (7) | −0.1236 (2) | 0.32771 (10) | 0.0385 (4) | |
C27 | 0.27995 (9) | −0.0384 (3) | 0.37082 (12) | 0.0504 (5) | |
H27 | 0.2621 | −0.0763 | 0.4036 | 0.060* | |
C26 | 0.28401 (9) | 0.1029 (3) | 0.36304 (12) | 0.0494 (5) | |
H26 | 0.2691 | 0.1633 | 0.3913 | 0.059* | |
C25 | 0.31054 (7) | 0.1574 (2) | 0.31290 (10) | 0.0395 (4) | |
C24 | 0.33381 (8) | 0.0755 (2) | 0.26898 (11) | 0.0376 (4) | |
H24 | 0.3511 | 0.1145 | 0.2358 | 0.045* | |
C29 | 0.32998 (7) | −0.06805 (19) | 0.27720 (10) | 0.0356 (4) | |
C31 | 0.41328 (7) | 0.17992 (17) | 0.12637 (9) | 0.0300 (3) | |
C32 | 0.38192 (7) | 0.30925 (17) | 0.09597 (9) | 0.0306 (4) | |
C33 | 0.33937 (7) | 0.29836 (18) | 0.02992 (10) | 0.0327 (4) | |
H33 | 0.3319 | 0.2130 | 0.0043 | 0.039* | |
C34 | 0.30792 (7) | 0.41344 (19) | 0.00190 (10) | 0.0324 (4) | |
C35 | 0.31953 (8) | 0.54189 (18) | 0.03901 (10) | 0.0366 (4) | |
H35 | 0.2989 | 0.6200 | 0.0200 | 0.044* | |
C36 | 0.36222 (8) | 0.55234 (19) | 0.10484 (11) | 0.0400 (4) | |
H36 | 0.3701 | 0.6382 | 0.1299 | 0.048* | |
C37 | 0.39337 (8) | 0.43683 (19) | 0.13379 (10) | 0.0373 (4) | |
H37 | 0.4217 | 0.4449 | 0.1782 | 0.045* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.03123 (18) | 0.02276 (16) | 0.02851 (17) | 0.000 | 0.00670 (12) | 0.000 |
O1 | 0.0440 (8) | 0.0405 (7) | 0.0541 (8) | −0.0079 (6) | 0.0127 (6) | −0.0124 (6) |
O1W | 0.0442 (8) | 0.0533 (8) | 0.0486 (8) | 0.0084 (7) | 0.0072 (6) | 0.0040 (7) |
O11 | 0.1314 (18) | 0.0383 (8) | 0.0873 (13) | 0.0018 (10) | 0.0621 (13) | 0.0118 (9) |
O12 | 0.1235 (17) | 0.0338 (8) | 0.1128 (15) | 0.0081 (10) | 0.0688 (14) | −0.0062 (9) |
O21 | 0.0943 (14) | 0.0395 (9) | 0.1015 (14) | 0.0031 (9) | 0.0521 (12) | 0.0059 (9) |
O22 | 0.1147 (16) | 0.0542 (10) | 0.0770 (12) | 0.0260 (11) | 0.0401 (11) | −0.0126 (9) |
O31 | 0.0371 (7) | 0.0346 (6) | 0.0288 (6) | 0.0062 (5) | 0.0041 (5) | −0.0007 (5) |
O32 | 0.0445 (8) | 0.0304 (6) | 0.0353 (7) | 0.0058 (5) | 0.0032 (5) | −0.0055 (5) |
O33 | 0.0369 (7) | 0.0418 (7) | 0.0410 (7) | 0.0091 (6) | 0.0047 (5) | 0.0039 (6) |
N11 | 0.0344 (8) | 0.0273 (7) | 0.0328 (8) | 0.0000 (6) | 0.0088 (6) | 0.0031 (6) |
N12 | 0.0452 (9) | 0.0369 (8) | 0.0392 (9) | −0.0028 (7) | 0.0146 (7) | 0.0117 (7) |
N13 | 0.0642 (12) | 0.0329 (9) | 0.0654 (12) | 0.0028 (8) | 0.0253 (10) | 0.0026 (8) |
N21 | 0.0588 (11) | 0.0331 (8) | 0.0477 (9) | −0.0010 (7) | 0.0243 (8) | −0.0014 (7) |
N22 | 0.0456 (10) | 0.0437 (9) | 0.0438 (9) | −0.0081 (7) | 0.0126 (7) | 0.0091 (7) |
N23 | 0.0523 (11) | 0.0422 (10) | 0.0523 (10) | 0.0111 (8) | 0.0057 (8) | −0.0063 (8) |
C12 | 0.0385 (10) | 0.0312 (9) | 0.0382 (10) | −0.0024 (7) | 0.0063 (8) | 0.0044 (7) |
C14 | 0.0363 (10) | 0.0387 (9) | 0.0333 (9) | 0.0004 (8) | 0.0106 (7) | 0.0059 (7) |
C15 | 0.0629 (14) | 0.0495 (12) | 0.0434 (11) | 0.0042 (10) | 0.0291 (10) | 0.0043 (9) |
C16 | 0.0583 (13) | 0.0481 (12) | 0.0464 (11) | 0.0064 (10) | 0.0253 (10) | −0.0037 (9) |
C17 | 0.0436 (11) | 0.0290 (9) | 0.0475 (11) | 0.0035 (8) | 0.0138 (8) | 0.0028 (8) |
C18 | 0.0395 (10) | 0.0320 (9) | 0.0362 (9) | 0.0003 (7) | 0.0135 (7) | 0.0033 (7) |
C19 | 0.0306 (9) | 0.0312 (8) | 0.0301 (8) | 0.0008 (7) | 0.0086 (7) | 0.0013 (7) |
C22 | 0.0574 (13) | 0.0353 (10) | 0.0462 (11) | −0.0028 (9) | 0.0160 (9) | 0.0017 (8) |
C24 | 0.0325 (9) | 0.0483 (11) | 0.0328 (9) | −0.0010 (8) | 0.0065 (7) | 0.0058 (8) |
C25 | 0.0470 (12) | 0.0669 (14) | 0.0429 (11) | 0.0091 (10) | 0.0218 (9) | 0.0119 (10) |
C26 | 0.0486 (12) | 0.0606 (13) | 0.0423 (11) | 0.0153 (10) | 0.0184 (9) | 0.0008 (10) |
C27 | 0.0377 (10) | 0.0400 (10) | 0.0381 (9) | 0.0054 (8) | 0.0069 (8) | −0.0020 (8) |
C28 | 0.0386 (10) | 0.0374 (9) | 0.0382 (10) | −0.0011 (8) | 0.0134 (8) | 0.0008 (8) |
C29 | 0.0361 (10) | 0.0378 (9) | 0.0338 (9) | −0.0019 (7) | 0.0115 (7) | −0.0007 (7) |
C31 | 0.0312 (9) | 0.0303 (8) | 0.0292 (8) | 0.0016 (7) | 0.0101 (7) | 0.0000 (7) |
C32 | 0.0353 (9) | 0.0292 (8) | 0.0283 (8) | 0.0031 (7) | 0.0107 (7) | 0.0022 (6) |
C33 | 0.0374 (10) | 0.0285 (8) | 0.0324 (8) | 0.0026 (7) | 0.0104 (7) | 0.0000 (7) |
C34 | 0.0331 (9) | 0.0357 (9) | 0.0307 (8) | 0.0046 (7) | 0.0131 (7) | 0.0055 (7) |
C35 | 0.0440 (10) | 0.0311 (9) | 0.0393 (10) | 0.0091 (8) | 0.0192 (8) | 0.0062 (7) |
C36 | 0.0537 (12) | 0.0295 (9) | 0.0397 (10) | 0.0012 (8) | 0.0182 (9) | −0.0039 (7) |
C37 | 0.0449 (11) | 0.0343 (9) | 0.0316 (9) | 0.0003 (8) | 0.0094 (8) | −0.0011 (7) |
Geometric parameters (Å, º) top
Co—O1 | 2.1375 (14) | C18—C17 | 1.390 (3) |
Co—O1i | 2.1375 (14) | C18—C19 | 1.405 (2) |
Co—O31 | 2.0821 (12) | C17—C16 | 1.368 (3) |
Co—O31i | 2.0821 (12) | C17—H17 | 0.9300 |
Co—N13 | 2.1400 (15) | C16—C15 | 1.387 (3) |
Co—N13i | 2.1400 (15) | C16—H16 | 0.9300 |
O1—H1A | 0.9264 | C15—C14 | 1.382 (3) |
O1—H1B | 0.9531 | C14—C19 | 1.385 (2) |
O1W—H1 | 0.9304 | C14—H14 | 0.9300 |
O1W—H2 | 0.8903 | C22—H22 | 0.9300 |
O11—N12 | 1.220 (2) | C28—C27 | 1.392 (3) |
O12—N12 | 1.234 (2) | C28—C29 | 1.404 (3) |
O21—N22 | 1.216 (2) | C27—C26 | 1.364 (3) |
O22—N22 | 1.221 (2) | C27—H27 | 0.9300 |
C31—O31 | 1.262 (2) | C26—C25 | 1.396 (3) |
C31—O32 | 1.265 (2) | C26—H26 | 0.9300 |
O33—C34 | 1.370 (2) | C25—C24 | 1.379 (3) |
O33—H3 | 0.9540 | C24—C29 | 1.386 (3) |
C12—N13 | 1.313 (2) | C24—H24 | 0.9300 |
N13—C19 | 1.390 (2) | C31—C32 | 1.501 (2) |
C12—N11 | 1.348 (2) | C32—C37 | 1.386 (2) |
N11—C18 | 1.368 (2) | C32—C33 | 1.388 (2) |
N11—H11 | 0.8600 | C33—C34 | 1.384 (2) |
N12—C15 | 1.457 (3) | C33—H33 | 0.9300 |
C22—N23 | 1.311 (3) | C34—C35 | 1.388 (3) |
N23—C29 | 1.389 (2) | C35—C36 | 1.387 (3) |
C22—N21 | 1.349 (3) | C35—H35 | 0.9300 |
N21—C28 | 1.366 (3) | C36—C37 | 1.387 (3) |
N21—H21 | 0.8600 | C36—H36 | 0.9300 |
N22—C25 | 1.469 (3) | C37—H37 | 0.9300 |
C12—H12 | 0.9300 | | |
| | | |
O1—Co—O1i | 85.88 (8) | C14—C15—N12 | 117.99 (17) |
O1—Co—N13i | 89.62 (6) | C16—C15—N12 | 117.70 (18) |
O1i—Co—N13 | 89.62 (6) | C15—C14—C19 | 115.60 (16) |
O1i—Co—N13i | 93.88 (6) | C15—C14—H14 | 122.2 |
O1—Co—N13 | 93.88 (6) | C19—C14—H14 | 122.2 |
O31i—Co—O1 | 175.97 (5) | C14—C19—N13 | 130.35 (15) |
O31—Co—O1 | 90.36 (6) | C14—C19—C18 | 120.52 (16) |
O31i—Co—O1i | 90.36 (6) | N13—C19—C18 | 109.12 (15) |
O31—Co—O1i | 175.97 (5) | N23—C22—N21 | 113.56 (18) |
O31i—Co—O31 | 93.43 (7) | N23—C22—H22 | 123.2 |
O31—Co—N13i | 87.55 (5) | N21—C22—H22 | 123.2 |
O31i—Co—N13 | 87.55 (5) | N21—C28—C27 | 132.67 (19) |
O31—Co—N13 | 89.17 (5) | N21—C28—C29 | 105.25 (17) |
O31i—Co—N13i | 89.17 (5) | C27—C28—C29 | 122.07 (19) |
N13i—Co—N13 | 175.22 (7) | C26—C27—C28 | 117.31 (19) |
Co—O1—H1A | 120.1 | C26—C27—H27 | 121.3 |
Co—O1—H1B | 83.3 | C28—C27—H27 | 121.3 |
H1A—O1—H1B | 108.0 | C27—C26—C25 | 120.27 (19) |
H1—O1W—H2 | 103.0 | C27—C26—H26 | 119.9 |
C31—O31—Co | 127.98 (11) | C25—C26—H26 | 119.9 |
C34—O33—H3 | 111.2 | C24—C25—C26 | 123.64 (19) |
C12—N13—C19 | 104.87 (14) | C24—C25—N22 | 117.46 (18) |
C12—N13—Co | 129.50 (12) | C26—C25—N22 | 118.89 (18) |
C19—N13—Co | 125.59 (11) | C25—C24—C29 | 116.12 (17) |
C12—N11—C18 | 107.33 (15) | C25—C24—H24 | 121.9 |
C12—N11—H11 | 126.3 | C29—C24—H24 | 121.9 |
C18—N11—H11 | 126.3 | C24—C29—N23 | 130.03 (17) |
O11—N12—O12 | 122.79 (18) | C24—C29—C28 | 120.58 (17) |
O11—N12—C15 | 119.33 (17) | N23—C29—C28 | 109.39 (16) |
O12—N12—C15 | 117.88 (18) | O31—C31—O32 | 124.58 (15) |
C22—N23—C29 | 104.57 (16) | O31—C31—C32 | 117.18 (14) |
C22—N21—C28 | 107.23 (16) | O32—C31—C32 | 118.23 (14) |
C22—N21—H21 | 126.4 | C37—C32—C33 | 119.75 (16) |
C28—N21—H21 | 126.4 | C37—C32—C31 | 121.58 (15) |
O21—N22—O22 | 123.0 (2) | C33—C32—C31 | 118.63 (15) |
O21—N22—C25 | 118.58 (17) | C34—C33—C32 | 120.60 (16) |
O22—N22—C25 | 118.4 (2) | C34—C33—H33 | 119.7 |
N13—C12—N11 | 113.30 (16) | C32—C33—H33 | 119.7 |
N13—C12—H12 | 123.3 | O33—C34—C33 | 117.20 (16) |
N11—C12—H12 | 123.3 | O33—C34—C35 | 122.88 (16) |
N11—C18—C17 | 132.22 (17) | C33—C34—C35 | 119.92 (16) |
N11—C18—C19 | 105.38 (16) | C36—C35—C34 | 119.24 (16) |
C17—C18—C19 | 122.40 (17) | C36—C35—H35 | 120.4 |
C16—C17—C18 | 117.02 (18) | C34—C35—H35 | 120.4 |
C16—C17—H17 | 121.5 | C37—C36—C35 | 121.03 (17) |
C18—C17—H17 | 121.5 | C37—C36—H36 | 119.5 |
C17—C16—C15 | 120.17 (18) | C35—C36—H36 | 119.5 |
C17—C16—H16 | 119.9 | C32—C37—C36 | 119.45 (17) |
C15—C16—H16 | 119.9 | C32—C37—H37 | 120.3 |
C14—C15—C16 | 124.28 (18) | C36—C37—H37 | 120.3 |
Symmetry code: (i) −x+1, y, −z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···N23 | 0.93 | 2.13 | 3.041 (3) | 166 |
O1—H1B···O32 | 0.95 | 1.78 | 2.736 (2) | 175 |
O33—H3···O1Wii | 0.95 | 1.76 | 2.704 (2) | 172 |
O1W—H1···N23 | 0.93 | 2.08 | 2.994 (2) | 168 |
O1W—H2···O32 | 0.89 | 2.00 | 2.884 (2) | 173 |
N11—H11···O32iii | 0.86 | 2.17 | 2.934 (2) | 147 |
N21—H21···O33iii | 0.86 | 2.10 | 2.887 (2) | 153 |
Symmetry codes: (ii) −x+1/2, −y+1/2, −z; (iii) x, −y, z+1/2. |
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