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In the title compound, [CdCl(C12H8N2)2(H2O)]2(C10H8O6)·1.5H2O, the CdII atom is coordinated by four N atoms from two phenanthroline ligands, one Cl ligand and one water molecule, and displays a distorted octahedral geometry. The anion is centrosymmetric. The packing is governed by intermolecular hydrogen bonds and a π–π stacking interaction.
Supporting information
CCDC reference: 609467
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- Disorder in solvent or counterion
- R factor = 0.025
- wR factor = 0.066
- Data-to-parameter ratio = 17.8
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor >O2W - >H2WA ... ?
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 75.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C24 H18 Cd Cl N4 O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C10 H8 O6
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
H2 O
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
8 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 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
6 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
Bis[aquachlorobis(1,10-phenanthroline)cadmium(II)] benzene-1,4-dioxydiacetate
sesquihydrate
top
Crystal data top
[CdCl(C12H8N2)2(H2O)]2(C10H8O6)·1.5H2O | Z = 1 |
Mr = 1303.76 | F(000) = 657 |
Triclinic, P1 | Dx = 1.624 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.1053 (2) Å | Cell parameters from 10299 reflections |
b = 12.1099 (2) Å | θ = 1.8–28.2° |
c = 12.9095 (3) Å | µ = 0.97 mm−1 |
α = 62.297 (1)° | T = 293 K |
β = 84.131 (1)° | Block, colorless |
γ = 72.597 (1)° | 0.50 × 0.40 × 0.35 mm |
V = 1333.41 (5) Å3 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 6461 independent reflections |
Radiation source: fine-focus sealed tube | 5895 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 28.2°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −13→13 |
Tmin = 0.630, Tmax = 0.713 | k = −15→15 |
18805 measured reflections | l = −16→17 |
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)] = 0.025 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.066 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0347P)2 + 0.4242P] where P = (Fo2 + 2Fc2)/3 |
6461 reflections | (Δ/σ)max = 0.004 |
363 parameters | Δρmax = 0.50 e Å−3 |
4 restraints | Δρmin = −0.57 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 | Occ. (<1) |
Cd1 | −0.173564 (13) | 1.339632 (12) | 0.280771 (12) | 0.03132 (5) | |
Cl1 | −0.03448 (5) | 1.32022 (5) | 0.11684 (4) | 0.04163 (11) | |
O1W | −0.00612 (14) | 1.17807 (14) | 0.42360 (12) | 0.0401 (3) | |
H1WB | −0.0286 | 1.1404 | 0.5022 | 0.048* | |
H1WA | 0.0606 | 1.1216 | 0.4012 | 0.048* | |
O2W | −1.1379 (4) | 1.0788 (4) | 0.1176 (3) | 0.1084 (12) | 0.75 |
H2WA | −1.0956 | 1.0541 | 0.0566 | 0.130* | 0.75 |
H2WB | −1.0902 | 1.0133 | 0.1892 | 0.130* | 0.75 |
O1 | −0.96109 (16) | 0.92859 (16) | 0.33660 (15) | 0.0495 (4) | |
O2 | −0.80584 (15) | 1.00766 (15) | 0.36642 (13) | 0.0444 (3) | |
O3 | −0.65281 (15) | 0.97196 (16) | 0.19634 (13) | 0.0446 (3) | |
N1 | −0.12090 (16) | 1.52117 (16) | 0.26936 (15) | 0.0361 (3) | |
N2 | −0.27112 (17) | 1.38064 (16) | 0.44217 (15) | 0.0357 (3) | |
N3 | −0.32083 (15) | 1.21429 (15) | 0.30687 (14) | 0.0318 (3) | |
N4 | −0.39275 (16) | 1.47966 (15) | 0.17381 (14) | 0.0324 (3) | |
C1 | −0.0517 (2) | 1.5913 (2) | 0.1836 (2) | 0.0466 (5) | |
H1A | −0.0301 | 1.5737 | 0.1200 | 0.056* | |
C2 | −0.0098 (3) | 1.6909 (2) | 0.1850 (3) | 0.0595 (7) | |
H2A | 0.0375 | 1.7391 | 0.1230 | 0.071* | |
C3 | −0.0393 (3) | 1.7158 (2) | 0.2781 (3) | 0.0586 (7) | |
H3A | −0.0101 | 1.7802 | 0.2812 | 0.070* | |
C4 | −0.1137 (2) | 1.6452 (2) | 0.3695 (2) | 0.0463 (5) | |
C5 | −0.1503 (3) | 1.6666 (3) | 0.4707 (3) | 0.0591 (7) | |
H5A | −0.1211 | 1.7286 | 0.4782 | 0.071* | |
C6 | −0.2252 (3) | 1.5994 (3) | 0.5541 (3) | 0.0614 (7) | |
H6A | −0.2477 | 1.6161 | 0.6182 | 0.074* | |
C7 | −0.2720 (2) | 1.5021 (2) | 0.54726 (19) | 0.0452 (5) | |
C8 | −0.3525 (3) | 1.4308 (3) | 0.6309 (2) | 0.0581 (7) | |
H8A | −0.3801 | 1.4468 | 0.6948 | 0.070* | |
C9 | −0.3908 (3) | 1.3385 (2) | 0.6201 (2) | 0.0566 (6) | |
H9A | −0.4451 | 1.2915 | 0.6755 | 0.068* | |
C10 | −0.3470 (2) | 1.3155 (2) | 0.5236 (2) | 0.0453 (5) | |
H10A | −0.3725 | 1.2514 | 0.5166 | 0.054* | |
C11 | −0.23381 (19) | 1.47416 (18) | 0.45203 (17) | 0.0350 (4) | |
C12 | −0.15400 (19) | 1.54728 (18) | 0.36122 (18) | 0.0349 (4) | |
C13 | −0.4281 (2) | 1.60770 (19) | 0.10895 (18) | 0.0401 (4) | |
H13A | −0.3646 | 1.6517 | 0.1041 | 0.048* | |
C14 | −0.5559 (2) | 1.6800 (2) | 0.04759 (19) | 0.0462 (5) | |
H14A | −0.5771 | 1.7700 | 0.0037 | 0.055* | |
C15 | −0.6491 (2) | 1.6161 (2) | 0.05332 (19) | 0.0434 (5) | |
H15A | −0.7342 | 1.6624 | 0.0121 | 0.052* | |
C16 | −0.61657 (19) | 1.48021 (19) | 0.12162 (17) | 0.0342 (4) | |
C17 | −0.7106 (2) | 1.4078 (2) | 0.13259 (19) | 0.0419 (5) | |
H17A | −0.7962 | 1.4508 | 0.0919 | 0.050* | |
C18 | −0.6767 (2) | 1.2782 (2) | 0.20116 (19) | 0.0416 (5) | |
H18A | −0.7403 | 1.2332 | 0.2090 | 0.050* | |
C19 | −0.54444 (19) | 1.20872 (19) | 0.26203 (17) | 0.0337 (4) | |
C20 | −0.5048 (2) | 1.0734 (2) | 0.33288 (19) | 0.0427 (5) | |
H20A | −0.5663 | 1.0256 | 0.3434 | 0.051* | |
C21 | −0.3763 (2) | 1.0127 (2) | 0.3859 (2) | 0.0458 (5) | |
H21A | −0.3485 | 0.9229 | 0.4318 | 0.055* | |
C22 | −0.2861 (2) | 1.0860 (2) | 0.37101 (19) | 0.0405 (4) | |
H22A | −0.1981 | 1.0433 | 0.4075 | 0.049* | |
C23 | −0.44808 (17) | 1.27620 (18) | 0.25209 (16) | 0.0288 (3) | |
C24 | −0.48588 (17) | 1.41568 (17) | 0.18105 (16) | 0.0290 (3) | |
C25 | −0.4391 (2) | 0.9533 (2) | 0.10837 (19) | 0.0452 (5) | |
H25A | −0.3975 | 0.9213 | 0.1817 | 0.054* | |
C26 | −0.5820 (2) | 0.98692 (19) | 0.09623 (17) | 0.0362 (4) | |
C27 | −0.6431 (2) | 1.0335 (2) | −0.01297 (19) | 0.0450 (5) | |
H27A | −0.7391 | 1.0559 | −0.0222 | 0.054* | |
C28 | −0.7968 (2) | 0.9836 (2) | 0.19279 (19) | 0.0407 (4) | |
H28A | −0.8095 | 0.9159 | 0.1778 | 0.049* | |
H28B | −0.8444 | 1.0672 | 0.1298 | 0.049* | |
C29 | −0.8583 (2) | 0.97128 (18) | 0.30973 (18) | 0.0355 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02881 (8) | 0.03745 (8) | 0.03368 (8) | −0.01184 (5) | 0.00180 (5) | −0.01978 (6) |
Cl1 | 0.0369 (2) | 0.0531 (3) | 0.0335 (2) | −0.0101 (2) | 0.00433 (19) | −0.0210 (2) |
O1W | 0.0391 (7) | 0.0435 (8) | 0.0312 (7) | −0.0018 (6) | 0.0003 (6) | −0.0176 (6) |
O2W | 0.097 (2) | 0.100 (2) | 0.114 (3) | −0.020 (2) | −0.042 (2) | −0.033 (2) |
O1 | 0.0467 (9) | 0.0630 (10) | 0.0522 (9) | −0.0285 (8) | 0.0185 (7) | −0.0329 (8) |
O2 | 0.0400 (8) | 0.0607 (9) | 0.0433 (8) | −0.0166 (7) | 0.0092 (6) | −0.0325 (7) |
O3 | 0.0348 (7) | 0.0686 (10) | 0.0361 (8) | −0.0186 (7) | 0.0113 (6) | −0.0284 (7) |
N1 | 0.0341 (8) | 0.0410 (9) | 0.0396 (9) | −0.0142 (7) | 0.0036 (7) | −0.0220 (7) |
N2 | 0.0339 (8) | 0.0359 (8) | 0.0351 (9) | −0.0054 (6) | 0.0020 (7) | −0.0173 (7) |
N3 | 0.0274 (7) | 0.0330 (8) | 0.0347 (8) | −0.0079 (6) | −0.0020 (6) | −0.0149 (7) |
N4 | 0.0323 (8) | 0.0340 (8) | 0.0325 (8) | −0.0094 (6) | 0.0010 (6) | −0.0165 (7) |
C1 | 0.0449 (12) | 0.0488 (12) | 0.0504 (13) | −0.0207 (10) | 0.0103 (10) | −0.0233 (10) |
C2 | 0.0506 (14) | 0.0508 (13) | 0.0776 (19) | −0.0268 (11) | 0.0118 (12) | −0.0241 (13) |
C3 | 0.0497 (13) | 0.0439 (12) | 0.093 (2) | −0.0177 (10) | −0.0027 (13) | −0.0365 (13) |
C4 | 0.0379 (11) | 0.0424 (11) | 0.0678 (15) | −0.0051 (9) | −0.0082 (10) | −0.0343 (11) |
C5 | 0.0552 (14) | 0.0578 (14) | 0.084 (2) | −0.0034 (11) | −0.0150 (13) | −0.0527 (15) |
C6 | 0.0655 (16) | 0.0695 (16) | 0.0628 (17) | 0.0024 (13) | −0.0110 (13) | −0.0515 (15) |
C7 | 0.0463 (12) | 0.0474 (12) | 0.0386 (11) | 0.0049 (9) | −0.0063 (9) | −0.0263 (10) |
C8 | 0.0644 (15) | 0.0620 (15) | 0.0351 (12) | 0.0051 (12) | 0.0048 (11) | −0.0262 (11) |
C9 | 0.0578 (15) | 0.0525 (14) | 0.0399 (12) | −0.0050 (11) | 0.0161 (11) | −0.0145 (10) |
C10 | 0.0436 (11) | 0.0405 (11) | 0.0426 (12) | −0.0083 (9) | 0.0079 (9) | −0.0149 (9) |
C11 | 0.0311 (9) | 0.0369 (10) | 0.0362 (10) | 0.0007 (7) | −0.0042 (8) | −0.0213 (8) |
C12 | 0.0293 (9) | 0.0357 (9) | 0.0435 (11) | −0.0043 (7) | −0.0040 (8) | −0.0231 (8) |
C13 | 0.0470 (11) | 0.0351 (10) | 0.0391 (11) | −0.0123 (8) | 0.0025 (9) | −0.0174 (8) |
C14 | 0.0571 (13) | 0.0320 (10) | 0.0378 (11) | −0.0013 (9) | −0.0017 (10) | −0.0126 (9) |
C15 | 0.0393 (11) | 0.0447 (11) | 0.0370 (11) | 0.0026 (9) | −0.0061 (9) | −0.0184 (9) |
C16 | 0.0302 (9) | 0.0412 (10) | 0.0302 (9) | −0.0034 (7) | −0.0012 (7) | −0.0190 (8) |
C17 | 0.0256 (9) | 0.0584 (13) | 0.0431 (12) | −0.0066 (8) | −0.0048 (8) | −0.0262 (10) |
C18 | 0.0300 (9) | 0.0585 (13) | 0.0452 (12) | −0.0181 (9) | 0.0007 (8) | −0.0275 (10) |
C19 | 0.0320 (9) | 0.0430 (10) | 0.0327 (10) | −0.0157 (8) | 0.0034 (7) | −0.0200 (8) |
C20 | 0.0451 (11) | 0.0455 (11) | 0.0454 (12) | −0.0244 (9) | 0.0067 (9) | −0.0212 (10) |
C21 | 0.0496 (12) | 0.0323 (10) | 0.0493 (13) | −0.0148 (9) | 0.0001 (10) | −0.0114 (9) |
C22 | 0.0368 (10) | 0.0362 (10) | 0.0429 (12) | −0.0081 (8) | −0.0052 (8) | −0.0135 (9) |
C23 | 0.0258 (8) | 0.0370 (9) | 0.0272 (9) | −0.0098 (7) | 0.0018 (7) | −0.0172 (7) |
C24 | 0.0267 (8) | 0.0354 (9) | 0.0271 (9) | −0.0066 (7) | 0.0017 (7) | −0.0176 (7) |
C25 | 0.0387 (11) | 0.0648 (14) | 0.0319 (11) | −0.0135 (10) | 0.0053 (8) | −0.0233 (10) |
C26 | 0.0366 (10) | 0.0407 (10) | 0.0356 (10) | −0.0148 (8) | 0.0115 (8) | −0.0206 (8) |
C27 | 0.0319 (10) | 0.0623 (14) | 0.0405 (12) | −0.0119 (9) | 0.0074 (8) | −0.0254 (10) |
C28 | 0.0351 (10) | 0.0546 (12) | 0.0400 (11) | −0.0166 (9) | 0.0088 (8) | −0.0269 (10) |
C29 | 0.0344 (9) | 0.0336 (9) | 0.0387 (10) | −0.0092 (7) | 0.0070 (8) | −0.0180 (8) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.3495 (15) | C8—C9 | 1.354 (4) |
Cd1—N2 | 2.4101 (16) | C8—H8A | 0.9300 |
Cd1—N3 | 2.3249 (15) | C9—C10 | 1.402 (3) |
Cd1—N4 | 2.4269 (16) | C9—H9A | 0.9300 |
Cd1—O1W | 2.3226 (14) | C10—H10A | 0.9300 |
Cd1—Cl1 | 2.4831 (5) | C11—C12 | 1.441 (3) |
O1W—H1WB | 0.9352 | C13—C14 | 1.396 (3) |
O1W—H1WA | 0.9348 | C13—H13A | 0.9300 |
O2W—H2WA | 0.9823 | C14—C15 | 1.363 (3) |
O2W—H2WB | 0.9471 | C14—H14A | 0.9300 |
O1—C29 | 1.244 (2) | C15—C16 | 1.407 (3) |
O2—C29 | 1.237 (2) | C15—H15A | 0.9300 |
O3—C26 | 1.374 (2) | C16—C24 | 1.406 (3) |
O3—C28 | 1.423 (2) | C16—C17 | 1.431 (3) |
N1—C1 | 1.326 (3) | C17—C18 | 1.347 (3) |
N1—C12 | 1.350 (2) | C17—H17A | 0.9300 |
N2—C10 | 1.320 (3) | C18—C19 | 1.428 (3) |
N2—C11 | 1.357 (2) | C18—H18A | 0.9300 |
N3—C22 | 1.326 (2) | C19—C20 | 1.404 (3) |
N3—C23 | 1.354 (2) | C19—C23 | 1.409 (2) |
N4—C13 | 1.325 (2) | C20—C21 | 1.355 (3) |
N4—C24 | 1.359 (2) | C20—H20A | 0.9300 |
C1—C2 | 1.400 (3) | C21—C22 | 1.395 (3) |
C1—H1A | 0.9300 | C21—H21A | 0.9300 |
C2—C3 | 1.356 (4) | C22—H22A | 0.9300 |
C2—H2A | 0.9300 | C23—C24 | 1.444 (3) |
C3—C4 | 1.398 (4) | C25—C26 | 1.382 (3) |
C3—H3A | 0.9300 | C25—C27i | 1.385 (3) |
C4—C12 | 1.414 (3) | C25—H25A | 0.9300 |
C4—C5 | 1.438 (4) | C26—C27 | 1.385 (3) |
C5—C6 | 1.335 (4) | C27—C25i | 1.385 (3) |
C5—H5A | 0.9300 | C27—H27A | 0.9300 |
C6—C7 | 1.435 (4) | C28—C29 | 1.530 (3) |
C6—H6A | 0.9300 | C28—H28A | 0.9700 |
C7—C8 | 1.395 (4) | C28—H28B | 0.9700 |
C7—C11 | 1.410 (3) | | |
| | | |
O1W—Cd1—N1 | 98.20 (6) | C9—C10—H10A | 118.6 |
O1W—Cd1—N2 | 82.45 (5) | N2—C11—C7 | 121.94 (19) |
O1W—Cd1—N3 | 96.96 (5) | N2—C11—C12 | 118.44 (16) |
O1W—Cd1—N4 | 163.49 (5) | C7—C11—C12 | 119.62 (18) |
O1W—Cd1—Cl1 | 93.81 (4) | N1—C12—C4 | 121.63 (19) |
N1—Cd1—N2 | 70.24 (6) | N1—C12—C11 | 118.84 (16) |
N1—Cd1—N3 | 153.99 (6) | C4—C12—C11 | 119.53 (19) |
N1—Cd1—N4 | 90.03 (5) | N4—C13—C14 | 123.4 (2) |
N1—Cd1—Cl1 | 98.41 (4) | N4—C13—H13A | 118.3 |
N2—Cd1—N3 | 91.04 (6) | C14—C13—H13A | 118.3 |
N2—Cd1—N4 | 86.96 (5) | C15—C14—C13 | 118.7 (2) |
N2—Cd1—Cl1 | 167.25 (4) | C15—C14—H14A | 120.7 |
N3—Cd1—N4 | 70.52 (5) | C13—C14—H14A | 120.7 |
N3—Cd1—Cl1 | 101.54 (4) | C14—C15—C16 | 120.05 (19) |
N4—Cd1—Cl1 | 99.14 (4) | C14—C15—H15A | 120.0 |
Cd1—O1W—H1WB | 120.4 | C16—C15—H15A | 120.0 |
Cd1—O1W—H1WA | 116.2 | C24—C16—C15 | 117.29 (18) |
H1WB—O1W—H1WA | 114.7 | C24—C16—C17 | 119.99 (18) |
H2WA—O2W—H2WB | 106.6 | C15—C16—C17 | 122.72 (18) |
C26—O3—C28 | 117.59 (16) | C18—C17—C16 | 120.80 (18) |
C1—N1—C12 | 119.03 (17) | C18—C17—H17A | 119.6 |
C1—N1—Cd1 | 123.88 (14) | C16—C17—H17A | 119.6 |
C12—N1—Cd1 | 116.86 (13) | C17—C18—C19 | 120.98 (18) |
C10—N2—C11 | 118.75 (18) | C17—C18—H18A | 119.5 |
C10—N2—Cd1 | 126.25 (14) | C19—C18—H18A | 119.5 |
C11—N2—Cd1 | 114.81 (12) | C20—C19—C23 | 117.54 (18) |
C22—N3—C23 | 118.64 (16) | C20—C19—C18 | 122.53 (17) |
C22—N3—Cd1 | 123.57 (13) | C23—C19—C18 | 119.94 (18) |
C23—N3—Cd1 | 117.79 (12) | C21—C20—C19 | 119.67 (18) |
C13—N4—C24 | 118.20 (17) | C21—C20—H20A | 120.2 |
C13—N4—Cd1 | 127.42 (13) | C19—C20—H20A | 120.2 |
C24—N4—Cd1 | 114.37 (12) | C20—C21—C22 | 119.47 (19) |
N1—C1—C2 | 122.6 (2) | C20—C21—H21A | 120.3 |
N1—C1—H1A | 118.7 | C22—C21—H21A | 120.3 |
C2—C1—H1A | 118.7 | N3—C22—C21 | 122.64 (19) |
C3—C2—C1 | 118.9 (2) | N3—C22—H22A | 118.7 |
C3—C2—H2A | 120.5 | C21—C22—H22A | 118.7 |
C1—C2—H2A | 120.5 | N3—C23—C19 | 122.03 (17) |
C2—C3—C4 | 120.2 (2) | N3—C23—C24 | 118.88 (15) |
C2—C3—H3A | 119.9 | C19—C23—C24 | 119.09 (16) |
C4—C3—H3A | 119.9 | N4—C24—C16 | 122.41 (17) |
C3—C4—C12 | 117.6 (2) | N4—C24—C23 | 118.42 (15) |
C3—C4—C5 | 123.6 (2) | C16—C24—C23 | 119.18 (16) |
C12—C4—C5 | 118.8 (2) | C26—C25—C27i | 121.0 (2) |
C6—C5—C4 | 121.4 (2) | C26—C25—H25A | 119.5 |
C6—C5—H5A | 119.3 | C27i—C25—H25A | 119.5 |
C4—C5—H5A | 119.3 | O3—C26—C25 | 115.82 (18) |
C5—C6—C7 | 121.5 (2) | O3—C26—C27 | 124.97 (18) |
C5—C6—H6A | 119.2 | C25—C26—C27 | 119.20 (18) |
C7—C6—H6A | 119.3 | C26—C27—C25i | 119.83 (19) |
C8—C7—C11 | 117.2 (2) | C26—C27—H27A | 120.1 |
C8—C7—C6 | 123.8 (2) | C25i—C27—H27A | 120.1 |
C11—C7—C6 | 119.0 (2) | O3—C28—C29 | 109.67 (16) |
C9—C8—C7 | 120.7 (2) | O3—C28—H28A | 109.7 |
C9—C8—H8A | 119.6 | C29—C28—H28A | 109.7 |
C7—C8—H8A | 119.7 | O3—C28—H28B | 109.7 |
C8—C9—C10 | 118.6 (2) | C29—C28—H28B | 109.7 |
C8—C9—H9A | 120.7 | H28A—C28—H28B | 108.2 |
C10—C9—H9A | 120.7 | O2—C29—O1 | 126.14 (19) |
N2—C10—C9 | 122.8 (2) | O2—C29—C28 | 118.32 (17) |
N2—C10—H10A | 118.6 | O1—C29—C28 | 115.50 (18) |
Symmetry code: (i) −x−1, −y+2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1WB···O1ii | 0.94 | 1.85 | 2.773 (2) | 168 |
O1W—H1WA···O2iii | 0.93 | 1.81 | 2.741 (2) | 177 |
O2W—H2WB···O1 | 0.95 | 2.07 | 2.967 (4) | 158 |
Symmetry codes: (ii) −x−1, −y+2, −z+1; (iii) x+1, y, z. |
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