Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806050239/cs2022sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806050239/cs2022Isup2.hkl |
CCDC reference: 629634
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXL97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
[Zn(C8H5O3)2(C12H8N2)(H2O)] | Z = 2 |
Mr = 561.83 | F(000) = 576 |
Triclinic, P1 | Dx = 1.565 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.7953 (16) Å | Cell parameters from 9563 reflections |
b = 10.517 (2) Å | θ = 3.1–27.5° |
c = 15.323 (3) Å | µ = 1.08 mm−1 |
α = 106.87 (3)° | T = 295 K |
β = 93.24 (3)° | Prism, colorless |
γ = 95.32 (3)° | 0.37 × 0.29 × 0.15 mm |
V = 1192.4 (5) Å3 |
Rigaku R-AXIS RAPID diffractometer | 5350 independent reflections |
Radiation source: fine-focus sealed tube | 4346 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.021 |
Detector resolution: 10.000 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −10→8 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −13→13 |
Tmin = 0.690, Tmax = 0.854 | l = −19→19 |
11625 measured reflections |
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)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.088 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0414P)2 + 0.354P] where P = (Fo2 + 2Fc2)/3 |
5350 reflections | (Δ/σ)max = 0.001 |
349 parameters | Δρmax = 0.30 e Å−3 |
3 restraints | Δρmin = −0.44 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.18404 (3) | 0.47369 (2) | 0.383367 (16) | 0.03710 (9) | |
O1W | −0.0160 (2) | 0.58620 (18) | 0.36790 (12) | 0.0539 (4) | |
H1W1 | 0.014 (4) | 0.6564 (19) | 0.4129 (12) | 0.081* | |
H1W2 | 0.016 (4) | 0.603 (3) | 0.3194 (11) | 0.081* | |
O1 | 0.36266 (19) | 0.53764 (14) | 0.31156 (10) | 0.0407 (3) | |
O2 | 0.1666 (2) | 0.60709 (18) | 0.22861 (11) | 0.0521 (4) | |
O3 | 0.9830 (2) | 0.6746 (2) | 0.02238 (15) | 0.0784 (6) | |
O4 | 0.2546 (2) | 0.59436 (15) | 0.51212 (10) | 0.0499 (4) | |
O5 | 0.1513 (2) | 0.78364 (16) | 0.50859 (11) | 0.0566 (4) | |
O6 | 0.6681 (3) | 0.9217 (2) | 0.94929 (13) | 0.0741 (6) | |
N1 | 0.2422 (2) | 0.31147 (16) | 0.42970 (11) | 0.0355 (4) | |
N2 | 0.0629 (2) | 0.30314 (18) | 0.27312 (12) | 0.0400 (4) | |
C1 | 0.3151 (3) | 0.58337 (19) | 0.24628 (14) | 0.0367 (4) | |
C2 | 0.4534 (3) | 0.60904 (19) | 0.18603 (13) | 0.0348 (4) | |
C3 | 0.6261 (3) | 0.5954 (2) | 0.20566 (15) | 0.0435 (5) | |
H3 | 0.6586 | 0.5714 | 0.2575 | 0.052* | |
C4 | 0.7498 (3) | 0.6173 (2) | 0.14861 (16) | 0.0458 (5) | |
H4 | 0.8653 | 0.6095 | 0.1626 | 0.055* | |
C5 | 0.7003 (3) | 0.6511 (2) | 0.07019 (14) | 0.0406 (5) | |
C6 | 0.5282 (3) | 0.6648 (2) | 0.05069 (14) | 0.0432 (5) | |
H6 | 0.4954 | 0.6877 | −0.0016 | 0.052* | |
C7 | 0.4056 (3) | 0.6447 (2) | 0.10808 (14) | 0.0398 (5) | |
H7 | 0.2908 | 0.6550 | 0.0948 | 0.048* | |
C8 | 0.8301 (3) | 0.6708 (2) | 0.00704 (17) | 0.0510 (6) | |
H8 | 0.7899 | 0.6811 | −0.0485 | 0.061* | |
C9 | 0.2375 (3) | 0.7170 (2) | 0.54555 (14) | 0.0387 (5) | |
C10 | 0.3327 (3) | 0.7856 (2) | 0.63858 (14) | 0.0365 (4) | |
C11 | 0.3469 (3) | 0.9235 (2) | 0.67498 (15) | 0.0457 (5) | |
H11 | 0.2941 | 0.9744 | 0.6431 | 0.055* | |
C12 | 0.4395 (3) | 0.9857 (2) | 0.75879 (16) | 0.0504 (6) | |
H12 | 0.4520 | 1.0784 | 0.7819 | 0.060* | |
C13 | 0.5135 (3) | 0.9106 (2) | 0.80829 (15) | 0.0440 (5) | |
C14 | 0.4960 (3) | 0.7724 (2) | 0.77304 (15) | 0.0443 (5) | |
H14 | 0.5445 | 0.7214 | 0.8063 | 0.053* | |
C15 | 0.4071 (3) | 0.7105 (2) | 0.68897 (15) | 0.0431 (5) | |
H15 | 0.3964 | 0.6178 | 0.6655 | 0.052* | |
C16 | 0.6087 (3) | 0.9771 (3) | 0.89837 (17) | 0.0559 (6) | |
H16 | 0.6239 | 1.0701 | 0.9173 | 0.067* | |
C17 | 0.3277 (3) | 0.3166 (2) | 0.50789 (14) | 0.0425 (5) | |
H17 | 0.3700 | 0.4000 | 0.5479 | 0.051* | |
C18 | 0.3576 (3) | 0.2027 (2) | 0.53315 (16) | 0.0514 (6) | |
H18 | 0.4182 | 0.2107 | 0.5889 | 0.062* | |
C19 | 0.2974 (3) | 0.0803 (2) | 0.47554 (17) | 0.0527 (6) | |
H19 | 0.3157 | 0.0038 | 0.4918 | 0.063* | |
C20 | 0.2068 (3) | 0.0693 (2) | 0.39091 (16) | 0.0448 (5) | |
C21 | 0.1448 (4) | −0.0551 (2) | 0.32498 (18) | 0.0595 (7) | |
H21 | 0.1621 | −0.1344 | 0.3377 | 0.071* | |
C22 | 0.0612 (4) | −0.0596 (2) | 0.24421 (19) | 0.0588 (7) | |
H22 | 0.0241 | −0.1421 | 0.2017 | 0.071* | |
C23 | 0.0291 (3) | 0.0602 (2) | 0.22317 (15) | 0.0456 (5) | |
C24 | −0.0629 (3) | 0.0628 (3) | 0.14196 (16) | 0.0555 (6) | |
H24 | −0.1055 | −0.0167 | 0.0976 | 0.067* | |
C25 | −0.0891 (3) | 0.1818 (3) | 0.12873 (16) | 0.0545 (6) | |
H25 | −0.1502 | 0.1843 | 0.0755 | 0.065* | |
C26 | −0.0240 (3) | 0.3001 (3) | 0.19535 (16) | 0.0494 (6) | |
H26 | −0.0422 | 0.3808 | 0.1849 | 0.059* | |
C27 | 0.0892 (3) | 0.1846 (2) | 0.28671 (14) | 0.0376 (4) | |
C28 | 0.1815 (3) | 0.1887 (2) | 0.37142 (14) | 0.0359 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.04193 (15) | 0.03222 (14) | 0.03583 (14) | −0.00120 (9) | −0.00269 (10) | 0.01085 (10) |
O1W | 0.0470 (9) | 0.0603 (11) | 0.0508 (10) | 0.0103 (8) | −0.0006 (8) | 0.0106 (8) |
O1 | 0.0424 (8) | 0.0438 (8) | 0.0405 (8) | 0.0030 (6) | 0.0011 (6) | 0.0208 (7) |
O2 | 0.0412 (9) | 0.0694 (11) | 0.0550 (10) | 0.0119 (8) | 0.0034 (7) | 0.0312 (9) |
O3 | 0.0530 (12) | 0.1199 (19) | 0.0780 (14) | 0.0056 (11) | 0.0115 (10) | 0.0546 (13) |
O4 | 0.0738 (11) | 0.0325 (8) | 0.0385 (8) | 0.0061 (7) | −0.0093 (8) | 0.0054 (6) |
O5 | 0.0705 (11) | 0.0424 (9) | 0.0527 (10) | 0.0126 (8) | −0.0148 (9) | 0.0092 (8) |
O6 | 0.0866 (14) | 0.0798 (14) | 0.0484 (10) | 0.0162 (11) | −0.0150 (10) | 0.0092 (10) |
N1 | 0.0418 (9) | 0.0310 (9) | 0.0319 (8) | −0.0009 (7) | 0.0010 (7) | 0.0084 (7) |
N2 | 0.0399 (9) | 0.0407 (10) | 0.0382 (9) | −0.0039 (7) | −0.0015 (8) | 0.0134 (8) |
C1 | 0.0393 (11) | 0.0283 (10) | 0.0391 (11) | −0.0018 (8) | −0.0036 (9) | 0.0079 (8) |
C2 | 0.0390 (10) | 0.0286 (10) | 0.0355 (10) | 0.0000 (8) | −0.0008 (9) | 0.0095 (8) |
C3 | 0.0421 (11) | 0.0489 (13) | 0.0437 (12) | 0.0005 (9) | −0.0054 (10) | 0.0235 (10) |
C4 | 0.0398 (11) | 0.0516 (13) | 0.0490 (13) | 0.0001 (9) | −0.0014 (10) | 0.0222 (11) |
C5 | 0.0502 (12) | 0.0336 (11) | 0.0372 (11) | −0.0001 (9) | 0.0033 (10) | 0.0107 (9) |
C6 | 0.0557 (13) | 0.0396 (12) | 0.0354 (11) | 0.0058 (10) | −0.0010 (10) | 0.0139 (9) |
C7 | 0.0425 (11) | 0.0379 (11) | 0.0393 (11) | 0.0059 (9) | −0.0021 (9) | 0.0126 (9) |
C8 | 0.0562 (15) | 0.0523 (14) | 0.0476 (13) | 0.0039 (11) | 0.0051 (11) | 0.0203 (11) |
C9 | 0.0428 (11) | 0.0341 (11) | 0.0387 (11) | −0.0001 (9) | 0.0038 (9) | 0.0112 (9) |
C10 | 0.0383 (10) | 0.0345 (11) | 0.0357 (10) | 0.0013 (8) | 0.0036 (9) | 0.0096 (8) |
C11 | 0.0606 (14) | 0.0355 (11) | 0.0417 (12) | 0.0062 (10) | 0.0010 (11) | 0.0128 (9) |
C12 | 0.0680 (16) | 0.0336 (12) | 0.0434 (12) | 0.0009 (10) | 0.0024 (11) | 0.0039 (9) |
C13 | 0.0465 (12) | 0.0446 (12) | 0.0368 (11) | 0.0029 (9) | 0.0038 (10) | 0.0061 (9) |
C14 | 0.0471 (12) | 0.0458 (13) | 0.0407 (11) | 0.0100 (10) | 0.0002 (10) | 0.0131 (10) |
C15 | 0.0516 (13) | 0.0328 (11) | 0.0431 (12) | 0.0052 (9) | 0.0032 (10) | 0.0084 (9) |
C16 | 0.0625 (16) | 0.0531 (15) | 0.0440 (13) | 0.0059 (12) | 0.0002 (12) | 0.0027 (11) |
C17 | 0.0529 (13) | 0.0382 (12) | 0.0337 (10) | 0.0023 (9) | −0.0010 (10) | 0.0083 (9) |
C18 | 0.0694 (16) | 0.0475 (14) | 0.0390 (12) | 0.0080 (11) | −0.0032 (11) | 0.0167 (10) |
C19 | 0.0722 (16) | 0.0397 (13) | 0.0506 (13) | 0.0082 (11) | 0.0020 (12) | 0.0206 (11) |
C20 | 0.0542 (13) | 0.0331 (11) | 0.0458 (12) | 0.0003 (9) | 0.0045 (10) | 0.0111 (9) |
C21 | 0.0812 (18) | 0.0302 (12) | 0.0623 (16) | −0.0041 (11) | −0.0020 (14) | 0.0111 (11) |
C22 | 0.0688 (16) | 0.0359 (13) | 0.0599 (16) | −0.0104 (11) | −0.0022 (13) | 0.0019 (11) |
C23 | 0.0447 (12) | 0.0434 (12) | 0.0404 (11) | −0.0097 (9) | 0.0006 (10) | 0.0048 (10) |
C24 | 0.0569 (14) | 0.0545 (15) | 0.0420 (13) | −0.0151 (11) | −0.0032 (11) | 0.0017 (11) |
C25 | 0.0507 (14) | 0.0677 (17) | 0.0397 (12) | −0.0110 (12) | −0.0094 (11) | 0.0152 (11) |
C26 | 0.0453 (12) | 0.0554 (14) | 0.0476 (13) | −0.0061 (10) | −0.0067 (10) | 0.0210 (11) |
C27 | 0.0373 (10) | 0.0364 (11) | 0.0364 (10) | −0.0039 (8) | 0.0038 (9) | 0.0088 (8) |
C28 | 0.0376 (10) | 0.0338 (10) | 0.0346 (10) | −0.0019 (8) | 0.0053 (9) | 0.0091 (8) |
Zn1—O1 | 2.0076 (15) | C10—C15 | 1.394 (3) |
Zn1—O4 | 2.0250 (17) | C11—C12 | 1.385 (3) |
Zn1—O1W | 2.0859 (18) | C11—H11 | 0.9300 |
Zn1—N1 | 2.1049 (17) | C12—C13 | 1.384 (3) |
Zn1—N2 | 2.170 (2) | C12—H12 | 0.9300 |
O1W—H1W1 | 0.854 (10) | C13—C14 | 1.386 (3) |
O1W—H1W2 | 0.856 (10) | C13—C16 | 1.474 (3) |
O1—C1 | 1.281 (2) | C14—C15 | 1.376 (3) |
O2—C1 | 1.238 (3) | C14—H14 | 0.9300 |
O3—C8 | 1.197 (3) | C15—H15 | 0.9300 |
O4—C9 | 1.265 (3) | C16—H16 | 0.9300 |
O5—C9 | 1.240 (3) | C17—C18 | 1.396 (3) |
O6—C16 | 1.198 (3) | C17—H17 | 0.9300 |
N1—C17 | 1.322 (3) | C18—C19 | 1.356 (3) |
N1—C28 | 1.363 (3) | C18—H18 | 0.9300 |
N2—C26 | 1.328 (3) | C19—C20 | 1.410 (3) |
N2—C27 | 1.354 (3) | C19—H19 | 0.9300 |
C1—C2 | 1.513 (3) | C20—C28 | 1.401 (3) |
C2—C3 | 1.392 (3) | C20—C21 | 1.423 (3) |
C2—C7 | 1.393 (3) | C21—C22 | 1.352 (4) |
C3—C4 | 1.385 (3) | C21—H21 | 0.9300 |
C3—H3 | 0.9300 | C22—C23 | 1.429 (3) |
C4—C5 | 1.393 (3) | C22—H22 | 0.9300 |
C4—H4 | 0.9300 | C23—C27 | 1.405 (3) |
C5—C6 | 1.388 (3) | C23—C24 | 1.409 (3) |
C5—C8 | 1.480 (3) | C24—C25 | 1.356 (4) |
C6—C7 | 1.377 (3) | C24—H24 | 0.9300 |
C6—H6 | 0.9300 | C25—C26 | 1.391 (3) |
C7—H7 | 0.9300 | C25—H25 | 0.9300 |
C8—H8 | 0.9300 | C26—H26 | 0.9300 |
C9—C10 | 1.512 (3) | C27—C28 | 1.435 (3) |
C10—C11 | 1.386 (3) | ||
O1—Zn1—O4 | 102.08 (7) | C10—C11—H11 | 119.9 |
O1—Zn1—O1W | 101.35 (7) | C13—C12—C11 | 120.4 (2) |
O1—Zn1—N1 | 115.45 (7) | C13—C12—H12 | 119.8 |
O1—Zn1—N2 | 97.13 (7) | C11—C12—H12 | 119.8 |
O4—Zn1—O1W | 91.48 (7) | C12—C13—C14 | 119.6 (2) |
O4—Zn1—N1 | 87.83 (7) | C12—C13—C16 | 120.2 (2) |
O4—Zn1—N2 | 159.61 (7) | C14—C13—C16 | 120.3 (2) |
O1W—Zn1—N1 | 142.49 (7) | C15—C14—C13 | 120.2 (2) |
O1W—Zn1—N2 | 91.39 (7) | C15—C14—H14 | 119.9 |
N1—Zn1—N2 | 77.70 (7) | C13—C14—H14 | 119.9 |
Zn1—O1W—H1W1 | 100 (2) | C14—C15—C10 | 120.6 (2) |
Zn1—O1W—H1W2 | 96 (2) | C14—C15—H15 | 119.7 |
H1W1—O1W—H1W2 | 107.9 (15) | C10—C15—H15 | 119.7 |
C1—O1—Zn1 | 119.67 (13) | O6—C16—C13 | 125.6 (3) |
C9—O4—Zn1 | 128.55 (14) | O6—C16—H16 | 117.2 |
C17—N1—C28 | 117.95 (18) | C13—C16—H16 | 117.2 |
C17—N1—Zn1 | 127.35 (14) | N1—C17—C18 | 123.1 (2) |
C28—N1—Zn1 | 114.70 (13) | N1—C17—H17 | 118.5 |
C26—N2—C27 | 117.57 (19) | C18—C17—H17 | 118.5 |
C26—N2—Zn1 | 129.46 (16) | C19—C18—C17 | 119.3 (2) |
C27—N2—Zn1 | 112.91 (13) | C19—C18—H18 | 120.4 |
O2—C1—O1 | 125.5 (2) | C17—C18—H18 | 120.4 |
O2—C1—C2 | 118.09 (18) | C18—C19—C20 | 119.9 (2) |
O1—C1—C2 | 116.45 (18) | C18—C19—H19 | 120.1 |
C3—C2—C7 | 119.36 (19) | C20—C19—H19 | 120.1 |
C3—C2—C1 | 121.65 (18) | C28—C20—C19 | 117.0 (2) |
C7—C2—C1 | 118.98 (18) | C28—C20—C21 | 119.4 (2) |
C4—C3—C2 | 120.55 (19) | C19—C20—C21 | 123.6 (2) |
C4—C3—H3 | 119.7 | C22—C21—C20 | 121.0 (2) |
C2—C3—H3 | 119.7 | C22—C21—H21 | 119.5 |
C3—C4—C5 | 119.6 (2) | C20—C21—H21 | 119.5 |
C3—C4—H4 | 120.2 | C21—C22—C23 | 121.0 (2) |
C5—C4—H4 | 120.2 | C21—C22—H22 | 119.5 |
C6—C5—C4 | 119.8 (2) | C23—C22—H22 | 119.5 |
C6—C5—C8 | 119.9 (2) | C27—C23—C24 | 116.7 (2) |
C4—C5—C8 | 120.3 (2) | C27—C23—C22 | 119.3 (2) |
C7—C6—C5 | 120.54 (19) | C24—C23—C22 | 124.0 (2) |
C7—C6—H6 | 119.7 | C25—C24—C23 | 119.7 (2) |
C5—C6—H6 | 119.7 | C25—C24—H24 | 120.1 |
C6—C7—C2 | 120.1 (2) | C23—C24—H24 | 120.1 |
C6—C7—H7 | 119.9 | C24—C25—C26 | 119.6 (2) |
C2—C7—H7 | 119.9 | C24—C25—H25 | 120.2 |
O3—C8—C5 | 124.7 (2) | C26—C25—H25 | 120.2 |
O3—C8—H8 | 117.6 | N2—C26—C25 | 123.1 (2) |
C5—C8—H8 | 117.6 | N2—C26—H26 | 118.5 |
O5—C9—O4 | 125.7 (2) | C25—C26—H26 | 118.5 |
O5—C9—C10 | 118.56 (19) | N2—C27—C23 | 123.4 (2) |
O4—C9—C10 | 115.74 (19) | N2—C27—C28 | 117.23 (18) |
C11—C10—C15 | 119.1 (2) | C23—C27—C28 | 119.4 (2) |
C11—C10—C9 | 120.61 (19) | N1—C28—C20 | 122.78 (19) |
C15—C10—C9 | 120.25 (19) | N1—C28—C27 | 117.37 (18) |
C12—C11—C10 | 120.1 (2) | C20—C28—C27 | 119.84 (19) |
C12—C11—H11 | 119.9 | ||
O4—Zn1—O1—C1 | −120.38 (15) | C9—C10—C11—C12 | −177.7 (2) |
O1W—Zn1—O1—C1 | −26.37 (16) | C10—C11—C12—C13 | −2.2 (4) |
N1—Zn1—O1—C1 | 146.24 (14) | C11—C12—C13—C14 | 0.7 (4) |
N2—Zn1—O1—C1 | 66.50 (16) | C11—C12—C13—C16 | −178.7 (2) |
O1—Zn1—O4—C9 | 73.40 (19) | C12—C13—C14—C15 | 0.6 (3) |
O1W—Zn1—O4—C9 | −28.54 (19) | C16—C13—C14—C15 | 180.0 (2) |
N1—Zn1—O4—C9 | −171.02 (19) | C13—C14—C15—C10 | −0.4 (3) |
N2—Zn1—O4—C9 | −126.6 (2) | C11—C10—C15—C14 | −1.1 (3) |
O1—Zn1—N1—C17 | 89.38 (19) | C9—C10—C15—C14 | 179.0 (2) |
O4—Zn1—N1—C17 | −12.97 (18) | C12—C13—C16—O6 | 175.0 (3) |
O1W—Zn1—N1—C17 | −102.6 (2) | C14—C13—C16—O6 | −4.3 (4) |
N2—Zn1—N1—C17 | −178.50 (19) | C28—N1—C17—C18 | −0.2 (3) |
O1—Zn1—N1—C28 | −91.38 (15) | Zn1—N1—C17—C18 | 178.98 (17) |
O4—Zn1—N1—C28 | 166.27 (14) | N1—C17—C18—C19 | 0.2 (4) |
O1W—Zn1—N1—C28 | 76.66 (18) | C17—C18—C19—C20 | 0.5 (4) |
N2—Zn1—N1—C28 | 0.74 (14) | C18—C19—C20—C28 | −1.0 (4) |
O1—Zn1—N2—C26 | −64.6 (2) | C18—C19—C20—C21 | 177.6 (2) |
O4—Zn1—N2—C26 | 135.1 (2) | C28—C20—C21—C22 | −0.3 (4) |
O1W—Zn1—N2—C26 | 37.1 (2) | C19—C20—C21—C22 | −178.9 (3) |
N1—Zn1—N2—C26 | −179.1 (2) | C20—C21—C22—C23 | −1.4 (4) |
O1—Zn1—N2—C27 | 112.36 (14) | C21—C22—C23—C27 | 1.5 (4) |
O4—Zn1—N2—C27 | −48.0 (3) | C21—C22—C23—C24 | −177.5 (3) |
O1W—Zn1—N2—C27 | −146.02 (15) | C27—C23—C24—C25 | 0.0 (4) |
N1—Zn1—N2—C27 | −2.23 (14) | C22—C23—C24—C25 | 179.0 (2) |
Zn1—O1—C1—O2 | 8.9 (3) | C23—C24—C25—C26 | 0.3 (4) |
Zn1—O1—C1—C2 | −170.66 (12) | C27—N2—C26—C25 | 0.5 (3) |
O2—C1—C2—C3 | 174.7 (2) | Zn1—N2—C26—C25 | 177.29 (17) |
O1—C1—C2—C3 | −5.7 (3) | C24—C25—C26—N2 | −0.6 (4) |
O2—C1—C2—C7 | −6.6 (3) | C26—N2—C27—C23 | −0.1 (3) |
O1—C1—C2—C7 | 173.02 (18) | Zn1—N2—C27—C23 | −177.46 (16) |
C7—C2—C3—C4 | 0.2 (3) | C26—N2—C27—C28 | −179.30 (19) |
C1—C2—C3—C4 | 178.9 (2) | Zn1—N2—C27—C28 | 3.4 (2) |
C2—C3—C4—C5 | −1.1 (3) | C24—C23—C27—N2 | −0.1 (3) |
C3—C4—C5—C6 | 1.1 (3) | C22—C23—C27—N2 | −179.1 (2) |
C3—C4—C5—C8 | −178.2 (2) | C24—C23—C27—C28 | 179.0 (2) |
C4—C5—C6—C7 | −0.3 (3) | C22—C23—C27—C28 | 0.0 (3) |
C8—C5—C6—C7 | 179.0 (2) | C17—N1—C28—C20 | −0.3 (3) |
C5—C6—C7—C2 | −0.6 (3) | Zn1—N1—C28—C20 | −179.65 (16) |
C3—C2—C7—C6 | 0.7 (3) | C17—N1—C28—C27 | −179.87 (19) |
C1—C2—C7—C6 | −178.10 (19) | Zn1—N1—C28—C27 | 0.8 (2) |
C6—C5—C8—O3 | 172.1 (3) | C19—C20—C28—N1 | 0.9 (3) |
C4—C5—C8—O3 | −8.6 (4) | C21—C20—C28—N1 | −177.7 (2) |
Zn1—O4—C9—O5 | 10.7 (3) | C19—C20—C28—C27 | −179.5 (2) |
Zn1—O4—C9—C10 | −169.05 (14) | C21—C20—C28—C27 | 1.8 (3) |
O5—C9—C10—C11 | −10.5 (3) | N2—C27—C28—N1 | −2.9 (3) |
O4—C9—C10—C11 | 169.3 (2) | C23—C27—C28—N1 | 177.92 (18) |
O5—C9—C10—C15 | 169.4 (2) | N2—C27—C28—C20 | 177.54 (19) |
O4—C9—C10—C15 | −10.8 (3) | C23—C27—C28—C20 | −1.6 (3) |
C15—C10—C11—C12 | 2.4 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O5 | 0.85 (1) | 1.87 (2) | 2.691 (3) | 160 (3) |
O1W—H1W2···O2 | 0.86 (1) | 1.88 (2) | 2.681 (2) | 156 (3) |