Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042656/ci2188sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042656/ci2188Isup2.hkl |
CCDC reference: 627460
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.005 Å
- R factor = 0.062
- wR factor = 0.163
- Data-to-parameter ratio = 15.1
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.36 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C44
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.71 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C56 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 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 3 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.
[Zn(C12H7O4)(C19H12N4O)2](C12H7O4)·2H2O | F(000) = 2384 |
Mr = 1156.41 | Dx = 1.516 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 30831 reflections |
a = 17.141 (3) Å | θ = 3.0–27.5° |
b = 16.729 (3) Å | µ = 0.56 mm−1 |
c = 19.595 (4) Å | T = 292 K |
β = 115.60 (3)° | Block, yellow |
V = 5067 (2) Å3 | 0.30 × 0.27 × 0.24 mm |
Z = 4 |
Rigaku R-AXIS RAPID diffractometer | 11528 independent reflections |
Radiation source: rotorating anode | 7908 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.070 |
Detector resolution: 10.0 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −22→22 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −21→21 |
Tmin = 0.840, Tmax = 0.881 | l = −25→25 |
48539 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)] = 0.062 | Hydrogen site location: constr |
wR(F2) = 0.163 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0732P)2 + 4.9842P] where P = (Fo2 + 2Fc2)/3 |
11528 reflections | (Δ/σ)max = 0.001 |
764 parameters | Δρmax = 2.10 e Å−3 |
4 restraints | Δρmin = −0.48 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 | ||
C1 | 0.7137 (2) | 0.1373 (2) | 0.01021 (19) | 0.0408 (8) | |
H1 | 0.6946 | 0.0921 | 0.0262 | 0.049* | |
C2 | 0.7123 (3) | 0.1367 (2) | −0.0611 (2) | 0.0464 (9) | |
H2 | 0.6937 | 0.0916 | −0.0916 | 0.056* | |
C3 | 0.7383 (2) | 0.2031 (2) | −0.08582 (19) | 0.0402 (8) | |
H3A | 0.7368 | 0.2040 | −0.1338 | 0.048* | |
C4 | 0.7671 (2) | 0.26969 (19) | −0.03858 (17) | 0.0330 (7) | |
C5 | 0.7681 (2) | 0.26520 (18) | 0.03321 (17) | 0.0310 (6) | |
C6 | 0.79748 (19) | 0.33113 (19) | 0.08639 (16) | 0.0308 (6) | |
C7 | 0.8265 (2) | 0.40297 (19) | 0.06760 (18) | 0.0359 (7) | |
C8 | 0.8520 (2) | 0.4646 (2) | 0.1204 (2) | 0.0430 (8) | |
H8A | 0.8707 | 0.5131 | 0.1094 | 0.052* | |
C9 | 0.8494 (2) | 0.4534 (2) | 0.1887 (2) | 0.0457 (8) | |
H9A | 0.8662 | 0.4941 | 0.2245 | 0.055* | |
C10 | 0.8215 (2) | 0.3806 (2) | 0.20377 (19) | 0.0402 (8) | |
H10A | 0.8210 | 0.3732 | 0.2506 | 0.048* | |
C11 | 0.8270 (2) | 0.40587 (19) | −0.00556 (18) | 0.0355 (7) | |
C12 | 0.7986 (2) | 0.34231 (19) | −0.05466 (18) | 0.0349 (7) | |
C13 | 0.8424 (2) | 0.4406 (2) | −0.10367 (19) | 0.0418 (8) | |
C14 | 0.8672 (2) | 0.4842 (2) | −0.1557 (2) | 0.0426 (8) | |
C15 | 0.9119 (3) | 0.5550 (2) | −0.1318 (2) | 0.0516 (10) | |
H15 | 0.9227 | 0.5750 | −0.0842 | 0.062* | |
C16 | 0.9408 (3) | 0.5967 (2) | −0.1771 (2) | 0.0523 (10) | |
H16 | 0.9698 | 0.6450 | −0.1605 | 0.063* | |
C17 | 0.9267 (2) | 0.5668 (2) | −0.24702 (19) | 0.0434 (8) | |
C18 | 0.8815 (3) | 0.4966 (2) | −0.2717 (2) | 0.0548 (10) | |
H18 | 0.8712 | 0.4764 | −0.3190 | 0.066* | |
C19 | 0.8513 (3) | 0.4558 (2) | −0.2268 (2) | 0.0551 (10) | |
H19 | 0.8201 | 0.4087 | −0.2445 | 0.066* | |
C20 | 0.8612 (2) | 0.0587 (2) | 0.18020 (17) | 0.0353 (7) | |
H20 | 0.8585 | 0.0731 | 0.1334 | 0.042* | |
C21 | 0.9000 (2) | −0.0143 (2) | 0.21184 (18) | 0.0391 (7) | |
H21 | 0.9216 | −0.0478 | 0.1862 | 0.047* | |
C22 | 0.9053 (2) | −0.0354 (2) | 0.28104 (18) | 0.0365 (7) | |
H22 | 0.9303 | −0.0838 | 0.3030 | 0.044* | |
C23 | 0.8729 (2) | 0.01632 (18) | 0.31873 (16) | 0.0304 (6) | |
C24 | 0.83434 (19) | 0.08871 (18) | 0.28267 (15) | 0.0292 (6) | |
C25 | 0.7995 (2) | 0.14502 (18) | 0.31853 (16) | 0.0298 (6) | |
C26 | 0.7237 (2) | 0.2617 (2) | 0.30748 (19) | 0.0420 (8) | |
H26 | 0.6966 | 0.3068 | 0.2795 | 0.050* | |
C27 | 0.7232 (3) | 0.2510 (2) | 0.3772 (2) | 0.0451 (8) | |
H27 | 0.6956 | 0.2876 | 0.3951 | 0.054* | |
C28 | 0.7642 (2) | 0.1852 (2) | 0.41958 (19) | 0.0414 (8) | |
H28 | 0.7657 | 0.1773 | 0.4671 | 0.050* | |
C29 | 0.8036 (2) | 0.13036 (18) | 0.39085 (17) | 0.0322 (7) | |
C30 | 0.8453 (2) | 0.05765 (19) | 0.42772 (16) | 0.0318 (7) | |
C31 | 0.8753 (2) | 0.00364 (18) | 0.39148 (16) | 0.0315 (6) | |
C32 | 0.9205 (2) | −0.09796 (18) | 0.56673 (16) | 0.0318 (6) | |
C33 | 0.9627 (2) | −0.1687 (2) | 0.56822 (18) | 0.0384 (7) | |
H33 | 0.9717 | −0.1833 | 0.5264 | 0.046* | |
C34 | 0.9919 (2) | −0.2181 (2) | 0.63088 (18) | 0.0398 (8) | |
H34 | 1.0199 | −0.2657 | 0.6309 | 0.048* | |
C35 | 0.9792 (2) | −0.19646 (19) | 0.69365 (17) | 0.0345 (7) | |
C36 | 0.9354 (2) | −0.1267 (2) | 0.69280 (17) | 0.0367 (7) | |
H36 | 0.9253 | −0.1129 | 0.7342 | 0.044* | |
C37 | 0.9070 (2) | −0.0778 (2) | 0.62981 (17) | 0.0368 (7) | |
H37 | 0.8783 | −0.0305 | 0.6295 | 0.044* | |
C38 | 0.8938 (2) | −0.04264 (19) | 0.50257 (16) | 0.0316 (6) | |
C39 | 0.5774 (2) | 0.2170 (2) | 0.11505 (17) | 0.0391 (8) | |
C40 | 0.4832 (2) | 0.1959 (2) | 0.08709 (19) | 0.0382 (7) | |
C41 | 0.4406 (3) | 0.2260 (2) | 0.1260 (2) | 0.0531 (10) | |
H41 | 0.4679 | 0.2636 | 0.1640 | 0.064* | |
C42 | 0.3568 (3) | 0.2016 (2) | 0.1101 (2) | 0.0504 (9) | |
H42 | 0.3301 | 0.2217 | 0.1389 | 0.060* | |
C43 | 0.3129 (2) | 0.1486 (2) | 0.05287 (19) | 0.0387 (7) | |
C44 | 0.2235 (2) | 0.1263 (2) | 0.0403 (2) | 0.0459 (8) | |
C45 | 0.3535 (2) | 0.11956 (19) | 0.00755 (17) | 0.0341 (7) | |
C46 | 0.3114 (2) | 0.0682 (2) | −0.05575 (19) | 0.0416 (8) | |
H46 | 0.2551 | 0.0513 | −0.0681 | 0.050* | |
C47 | 0.3518 (3) | 0.0430 (2) | −0.0989 (2) | 0.0461 (9) | |
H47 | 0.3228 | 0.0097 | −0.1402 | 0.055* | |
C48 | 0.4359 (3) | 0.0668 (2) | −0.0810 (2) | 0.0462 (9) | |
H48 | 0.4629 | 0.0494 | −0.1105 | 0.055* | |
C49 | 0.4794 (2) | 0.1156 (2) | −0.02063 (18) | 0.0403 (8) | |
H49 | 0.5357 | 0.1313 | −0.0096 | 0.048* | |
C50 | 0.4399 (2) | 0.14277 (19) | 0.02540 (17) | 0.0336 (7) | |
C51 | 1.0030 (2) | 0.1676 (2) | 0.08843 (18) | 0.0372 (7) | |
C52 | 0.9672 (2) | 0.1505 (2) | 0.00451 (18) | 0.0374 (7) | |
C53 | 0.9249 (3) | 0.0801 (2) | −0.0238 (2) | 0.0486 (9) | |
H53 | 0.9170 | 0.0436 | 0.0084 | 0.058* | |
C54 | 0.8933 (3) | 0.0625 (2) | −0.1017 (2) | 0.0532 (10) | |
H54 | 0.8659 | 0.0139 | −0.1200 | 0.064* | |
C55 | 0.9025 (2) | 0.1156 (2) | −0.15019 (19) | 0.0471 (9) | |
C56 | 0.8649 (3) | 0.0891 (3) | −0.2312 (2) | 0.0630 (12) | |
C57 | 0.9469 (2) | 0.1892 (2) | −0.12275 (19) | 0.0452 (8) | |
C58 | 0.9635 (3) | 0.2460 (3) | −0.1688 (2) | 0.0585 (11) | |
H58 | 0.9435 | 0.2359 | −0.2203 | 0.070* | |
C59 | 1.0073 (3) | 0.3139 (3) | −0.1402 (3) | 0.0710 (13) | |
H59 | 1.0175 | 0.3495 | −0.1719 | 0.085* | |
C60 | 1.0380 (3) | 0.3319 (3) | −0.0628 (2) | 0.0677 (12) | |
H60 | 1.0674 | 0.3794 | −0.0435 | 0.081* | |
C61 | 1.0243 (3) | 0.2792 (2) | −0.0167 (2) | 0.0534 (10) | |
H61 | 1.0445 | 0.2914 | 0.0344 | 0.064* | |
C62 | 0.9802 (2) | 0.2063 (2) | −0.04393 (18) | 0.0405 (8) | |
N1 | 0.74122 (17) | 0.19933 (16) | 0.05644 (15) | 0.0347 (6) | |
N2 | 0.79574 (17) | 0.32137 (16) | 0.15451 (14) | 0.0339 (6) | |
N3 | 0.80802 (19) | 0.36529 (16) | −0.11782 (15) | 0.0384 (6) | |
H3 | 0.7949 | 0.3378 | −0.1584 | 0.046* | |
N4 | 0.8541 (2) | 0.46778 (17) | −0.03590 (16) | 0.0410 (7) | |
N5 | 0.82815 (17) | 0.10803 (15) | 0.21339 (13) | 0.0316 (6) | |
N6 | 0.76086 (18) | 0.21123 (15) | 0.27834 (14) | 0.0347 (6) | |
N7 | 0.85796 (17) | 0.02881 (16) | 0.49755 (14) | 0.0334 (6) | |
N8 | 0.90563 (17) | −0.06056 (16) | 0.43926 (14) | 0.0342 (6) | |
H8B | 0.9277 | −0.1036 | 0.4312 | 0.041* | |
O1 | 0.62927 (16) | 0.15975 (17) | 0.12892 (14) | 0.0483 (6) | |
O2 | 0.59966 (18) | 0.28844 (16) | 0.12537 (14) | 0.0521 (7) | |
O3 | 0.1677 (2) | 0.1013 (3) | −0.0181 (2) | 0.0956 (13) | |
O4 | 0.2103 (2) | 0.1395 (3) | 0.09875 (18) | 0.1012 (15) | |
H4 | 0.1607 | 0.1266 | 0.0898 | 0.152* | |
O5 | 0.95177 (17) | 0.18772 (18) | 0.11392 (14) | 0.0552 (7) | |
O6 | 1.08248 (17) | 0.1607 (2) | 0.12627 (14) | 0.0644 (8) | |
O7 | 0.8632 (3) | 0.0188 (2) | −0.2489 (2) | 0.1145 (16) | |
O8 | 0.8252 (2) | 0.1422 (2) | −0.28120 (16) | 0.0798 (10) | |
H8 | 0.8070 | 0.1222 | −0.3235 | 0.120* | |
O9 | 1.01236 (17) | −0.24543 (15) | 0.75489 (13) | 0.0453 (6) | |
H9 | 1.0021 | −0.2268 | 0.7889 | 0.068* | |
O10 | 0.95701 (18) | 0.60334 (17) | −0.29258 (14) | 0.0545 (7) | |
H10 | 0.9834 | 0.6439 | −0.2718 | 0.082* | |
Zn1 | 0.74898 (2) | 0.20909 (2) | 0.16604 (2) | 0.03441 (12) | |
O1W | 0.7679 (2) | 0.09929 (17) | 0.57649 (15) | 0.0526 (7) | |
O2W | 0.2255 (2) | 0.2271 (2) | 0.25048 (16) | 0.0633 (8) | |
HW11 | 0.812 (3) | 0.082 (4) | 0.566 (4) | 0.14 (3)* | |
HW12 | 0.725 (3) | 0.062 (3) | 0.566 (3) | 0.11 (2)* | |
HW21 | 0.260 (3) | 0.260 (3) | 0.240 (3) | 0.10 (2)* | |
HW22 | 0.175 (2) | 0.210 (3) | 0.214 (3) | 0.11 (2)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.046 (2) | 0.0369 (18) | 0.0380 (17) | −0.0055 (15) | 0.0163 (15) | 0.0062 (15) |
C2 | 0.058 (2) | 0.0371 (19) | 0.0379 (18) | −0.0077 (16) | 0.0150 (17) | −0.0033 (15) |
C3 | 0.048 (2) | 0.0405 (18) | 0.0319 (16) | −0.0048 (16) | 0.0173 (15) | 0.0007 (14) |
C4 | 0.0309 (16) | 0.0350 (16) | 0.0311 (15) | 0.0033 (13) | 0.0116 (13) | 0.0073 (13) |
C5 | 0.0292 (15) | 0.0326 (16) | 0.0285 (14) | 0.0023 (12) | 0.0100 (12) | 0.0076 (13) |
C6 | 0.0303 (15) | 0.0340 (16) | 0.0270 (14) | 0.0037 (13) | 0.0113 (12) | 0.0076 (13) |
C7 | 0.0387 (18) | 0.0350 (17) | 0.0331 (16) | 0.0016 (14) | 0.0147 (14) | 0.0065 (14) |
C8 | 0.053 (2) | 0.0333 (17) | 0.0442 (19) | −0.0062 (15) | 0.0228 (17) | −0.0007 (15) |
C9 | 0.054 (2) | 0.044 (2) | 0.0416 (19) | −0.0056 (17) | 0.0222 (17) | −0.0057 (16) |
C10 | 0.0438 (19) | 0.0438 (19) | 0.0339 (16) | −0.0010 (15) | 0.0176 (15) | −0.0004 (15) |
C11 | 0.0400 (18) | 0.0343 (16) | 0.0347 (16) | −0.0005 (14) | 0.0184 (14) | 0.0046 (14) |
C12 | 0.0364 (17) | 0.0363 (17) | 0.0332 (16) | 0.0005 (14) | 0.0161 (14) | 0.0066 (14) |
C13 | 0.050 (2) | 0.0381 (18) | 0.0404 (18) | −0.0030 (15) | 0.0228 (16) | 0.0062 (15) |
C14 | 0.050 (2) | 0.0410 (19) | 0.0406 (18) | −0.0036 (16) | 0.0228 (16) | 0.0075 (15) |
C15 | 0.070 (3) | 0.050 (2) | 0.043 (2) | −0.0140 (19) | 0.0336 (19) | −0.0034 (17) |
C16 | 0.068 (3) | 0.049 (2) | 0.047 (2) | −0.0156 (19) | 0.032 (2) | −0.0019 (18) |
C17 | 0.051 (2) | 0.046 (2) | 0.0360 (17) | −0.0022 (16) | 0.0208 (16) | 0.0100 (15) |
C18 | 0.078 (3) | 0.050 (2) | 0.0384 (19) | −0.011 (2) | 0.0270 (19) | 0.0037 (17) |
C19 | 0.078 (3) | 0.048 (2) | 0.0385 (19) | −0.018 (2) | 0.0243 (19) | −0.0001 (17) |
C20 | 0.0360 (17) | 0.0459 (19) | 0.0235 (14) | −0.0042 (14) | 0.0123 (13) | 0.0040 (13) |
C21 | 0.0427 (19) | 0.0457 (19) | 0.0319 (16) | 0.0059 (15) | 0.0189 (15) | 0.0008 (15) |
C22 | 0.0388 (18) | 0.0360 (17) | 0.0340 (16) | 0.0032 (14) | 0.0150 (14) | 0.0018 (14) |
C23 | 0.0317 (16) | 0.0326 (16) | 0.0240 (14) | −0.0020 (12) | 0.0092 (12) | −0.0006 (12) |
C24 | 0.0315 (15) | 0.0303 (15) | 0.0232 (13) | −0.0053 (12) | 0.0094 (12) | 0.0020 (12) |
C25 | 0.0324 (16) | 0.0289 (15) | 0.0245 (14) | −0.0037 (12) | 0.0091 (12) | 0.0012 (12) |
C26 | 0.056 (2) | 0.0314 (17) | 0.0366 (17) | 0.0063 (15) | 0.0186 (16) | 0.0045 (14) |
C27 | 0.061 (2) | 0.0393 (18) | 0.0397 (18) | 0.0080 (17) | 0.0256 (18) | −0.0021 (16) |
C28 | 0.059 (2) | 0.0373 (18) | 0.0307 (16) | 0.0022 (16) | 0.0216 (16) | 0.0014 (14) |
C29 | 0.0404 (17) | 0.0284 (15) | 0.0268 (14) | −0.0018 (13) | 0.0136 (13) | 0.0001 (12) |
C30 | 0.0358 (17) | 0.0346 (16) | 0.0239 (14) | −0.0016 (13) | 0.0119 (13) | 0.0022 (12) |
C31 | 0.0391 (17) | 0.0290 (15) | 0.0249 (14) | 0.0005 (13) | 0.0126 (13) | 0.0048 (12) |
C32 | 0.0362 (16) | 0.0343 (16) | 0.0227 (13) | −0.0046 (13) | 0.0107 (12) | 0.0022 (12) |
C33 | 0.051 (2) | 0.0378 (18) | 0.0283 (15) | −0.0005 (15) | 0.0188 (15) | −0.0002 (14) |
C34 | 0.051 (2) | 0.0353 (17) | 0.0311 (16) | 0.0046 (15) | 0.0158 (15) | 0.0039 (14) |
C35 | 0.0379 (17) | 0.0352 (17) | 0.0265 (14) | −0.0055 (13) | 0.0103 (13) | 0.0038 (13) |
C36 | 0.0414 (18) | 0.0443 (19) | 0.0266 (15) | −0.0011 (15) | 0.0168 (14) | 0.0018 (14) |
C37 | 0.0421 (18) | 0.0383 (17) | 0.0308 (15) | 0.0027 (14) | 0.0165 (14) | 0.0040 (14) |
C38 | 0.0355 (16) | 0.0334 (16) | 0.0237 (14) | −0.0053 (13) | 0.0107 (12) | 0.0017 (12) |
C39 | 0.0408 (18) | 0.051 (2) | 0.0253 (15) | −0.0116 (17) | 0.0145 (14) | −0.0055 (15) |
C40 | 0.0374 (18) | 0.0425 (19) | 0.0351 (16) | −0.0060 (14) | 0.0162 (14) | −0.0055 (14) |
C41 | 0.051 (2) | 0.062 (2) | 0.051 (2) | −0.0183 (19) | 0.0263 (18) | −0.0272 (19) |
C42 | 0.051 (2) | 0.062 (2) | 0.049 (2) | −0.0042 (18) | 0.0309 (18) | −0.0132 (19) |
C43 | 0.0341 (17) | 0.0459 (19) | 0.0374 (17) | −0.0015 (14) | 0.0166 (14) | 0.0019 (15) |
C44 | 0.0384 (19) | 0.059 (2) | 0.0434 (19) | 0.0000 (17) | 0.0206 (17) | 0.0059 (18) |
C45 | 0.0363 (17) | 0.0322 (16) | 0.0324 (15) | 0.0018 (13) | 0.0137 (13) | 0.0050 (13) |
C46 | 0.0410 (19) | 0.0378 (18) | 0.0418 (18) | −0.0093 (15) | 0.0140 (15) | −0.0038 (15) |
C47 | 0.056 (2) | 0.0374 (18) | 0.0431 (19) | −0.0085 (16) | 0.0200 (17) | −0.0101 (16) |
C48 | 0.060 (2) | 0.048 (2) | 0.0380 (18) | 0.0016 (18) | 0.0281 (17) | −0.0059 (16) |
C49 | 0.0425 (19) | 0.0459 (19) | 0.0362 (17) | −0.0031 (15) | 0.0204 (15) | −0.0012 (15) |
C50 | 0.0371 (17) | 0.0318 (16) | 0.0325 (15) | 0.0018 (13) | 0.0155 (14) | 0.0025 (13) |
C51 | 0.0357 (18) | 0.0468 (19) | 0.0319 (16) | −0.0008 (15) | 0.0173 (14) | 0.0057 (15) |
C52 | 0.0328 (17) | 0.0480 (19) | 0.0310 (16) | 0.0003 (14) | 0.0134 (14) | 0.0006 (15) |
C53 | 0.054 (2) | 0.052 (2) | 0.0428 (19) | −0.0058 (18) | 0.0230 (17) | 0.0010 (17) |
C54 | 0.057 (2) | 0.050 (2) | 0.048 (2) | −0.0032 (18) | 0.0178 (19) | −0.0081 (18) |
C55 | 0.048 (2) | 0.056 (2) | 0.0340 (17) | 0.0084 (18) | 0.0145 (16) | −0.0069 (17) |
C56 | 0.077 (3) | 0.066 (3) | 0.042 (2) | 0.022 (2) | 0.022 (2) | −0.008 (2) |
C57 | 0.047 (2) | 0.058 (2) | 0.0324 (17) | 0.0091 (17) | 0.0191 (16) | 0.0062 (16) |
C58 | 0.068 (3) | 0.076 (3) | 0.0357 (19) | −0.003 (2) | 0.0261 (19) | 0.009 (2) |
C59 | 0.079 (3) | 0.086 (3) | 0.054 (2) | −0.011 (3) | 0.034 (2) | 0.025 (2) |
C60 | 0.076 (3) | 0.069 (3) | 0.054 (2) | −0.020 (2) | 0.025 (2) | 0.006 (2) |
C61 | 0.060 (2) | 0.062 (3) | 0.0347 (18) | −0.014 (2) | 0.0171 (18) | −0.0013 (17) |
C62 | 0.0400 (18) | 0.053 (2) | 0.0286 (15) | 0.0016 (16) | 0.0146 (14) | 0.0030 (15) |
N1 | 0.0353 (14) | 0.0350 (14) | 0.0315 (13) | −0.0029 (11) | 0.0123 (11) | 0.0064 (12) |
N2 | 0.0332 (14) | 0.0368 (14) | 0.0282 (13) | 0.0001 (11) | 0.0099 (11) | 0.0053 (11) |
N3 | 0.0477 (17) | 0.0382 (15) | 0.0339 (14) | −0.0023 (13) | 0.0219 (13) | 0.0053 (12) |
N4 | 0.0540 (18) | 0.0373 (15) | 0.0384 (15) | −0.0058 (13) | 0.0262 (14) | 0.0036 (12) |
N5 | 0.0342 (14) | 0.0350 (14) | 0.0245 (12) | −0.0042 (11) | 0.0118 (11) | 0.0041 (11) |
N6 | 0.0415 (15) | 0.0325 (14) | 0.0271 (12) | −0.0003 (12) | 0.0120 (11) | 0.0027 (11) |
N7 | 0.0422 (15) | 0.0351 (14) | 0.0239 (12) | −0.0005 (12) | 0.0153 (11) | 0.0019 (11) |
N8 | 0.0429 (15) | 0.0327 (14) | 0.0271 (12) | 0.0034 (12) | 0.0151 (12) | 0.0054 (11) |
O1 | 0.0387 (14) | 0.0594 (16) | 0.0454 (14) | −0.0042 (12) | 0.0168 (11) | −0.0071 (12) |
O2 | 0.0542 (16) | 0.0525 (16) | 0.0431 (14) | −0.0184 (13) | 0.0150 (12) | −0.0015 (12) |
O3 | 0.061 (2) | 0.152 (4) | 0.088 (3) | −0.042 (2) | 0.046 (2) | −0.048 (3) |
O4 | 0.0425 (18) | 0.209 (5) | 0.0606 (19) | −0.021 (2) | 0.0305 (16) | −0.028 (2) |
O5 | 0.0448 (15) | 0.089 (2) | 0.0346 (13) | 0.0104 (14) | 0.0197 (12) | 0.0050 (13) |
O6 | 0.0353 (14) | 0.122 (3) | 0.0340 (13) | 0.0005 (15) | 0.0127 (11) | −0.0053 (15) |
O7 | 0.180 (5) | 0.081 (3) | 0.065 (2) | 0.033 (3) | 0.036 (3) | −0.017 (2) |
O8 | 0.110 (3) | 0.076 (2) | 0.0348 (14) | 0.019 (2) | 0.0144 (16) | −0.0083 (15) |
O9 | 0.0653 (17) | 0.0428 (13) | 0.0297 (11) | 0.0096 (12) | 0.0224 (12) | 0.0113 (10) |
O10 | 0.0671 (18) | 0.0601 (17) | 0.0417 (14) | −0.0127 (14) | 0.0286 (13) | 0.0085 (12) |
Zn1 | 0.0381 (2) | 0.0357 (2) | 0.02697 (19) | −0.00311 (16) | 0.01175 (15) | 0.00712 (15) |
O1W | 0.069 (2) | 0.0536 (16) | 0.0360 (13) | 0.0001 (15) | 0.0234 (14) | −0.0022 (12) |
O2W | 0.073 (2) | 0.066 (2) | 0.0404 (15) | −0.0039 (17) | 0.0153 (15) | 0.0024 (14) |
C1—N1 | 1.323 (4) | C35—O9 | 1.358 (4) |
C1—C2 | 1.386 (5) | C35—C36 | 1.383 (5) |
C1—H1 | 0.93 | C36—C37 | 1.383 (4) |
C2—C3 | 1.361 (5) | C36—H36 | 0.93 |
C2—H2 | 0.93 | C37—H37 | 0.93 |
C3—C4 | 1.396 (5) | C38—N7 | 1.328 (4) |
C3—H3A | 0.93 | C38—N8 | 1.374 (4) |
C4—C5 | 1.402 (4) | C39—O2 | 1.244 (4) |
C4—C12 | 1.419 (4) | C39—O1 | 1.254 (4) |
C5—N1 | 1.347 (4) | C39—C40 | 1.506 (5) |
C5—C6 | 1.450 (4) | C40—C41 | 1.361 (5) |
C6—N2 | 1.358 (4) | C40—C50 | 1.424 (4) |
C6—C7 | 1.409 (4) | C41—C42 | 1.392 (5) |
C7—C8 | 1.390 (5) | C41—H41 | 0.93 |
C7—C11 | 1.438 (4) | C42—C43 | 1.372 (5) |
C8—C9 | 1.372 (5) | C42—H42 | 0.93 |
C8—H8A | 0.93 | C43—C45 | 1.430 (4) |
C9—C10 | 1.385 (5) | C43—C44 | 1.490 (5) |
C9—H9A | 0.93 | C44—O3 | 1.205 (5) |
C10—N2 | 1.319 (4) | C44—O4 | 1.280 (5) |
C10—H10A | 0.93 | C45—C50 | 1.421 (4) |
C11—N4 | 1.371 (4) | C45—C46 | 1.423 (5) |
C11—C12 | 1.374 (5) | C46—C47 | 1.371 (5) |
C12—N3 | 1.370 (4) | C46—H46 | 0.93 |
C13—N4 | 1.334 (4) | C47—C48 | 1.387 (5) |
C13—N3 | 1.368 (4) | C47—H47 | 0.93 |
C13—C14 | 1.458 (4) | C48—C49 | 1.364 (5) |
C14—C15 | 1.378 (5) | C48—H48 | 0.9300 |
C14—C19 | 1.384 (5) | C49—C50 | 1.416 (4) |
C15—C16 | 1.380 (5) | C49—H49 | 0.93 |
C15—H15 | 0.93 | C51—O5 | 1.230 (4) |
C16—C17 | 1.378 (5) | C51—O6 | 1.244 (4) |
C16—H16 | 0.93 | C51—C52 | 1.514 (4) |
C17—O10 | 1.357 (4) | C52—C53 | 1.367 (5) |
C17—C18 | 1.375 (5) | C52—C62 | 1.416 (5) |
C18—C19 | 1.377 (5) | C53—C54 | 1.412 (5) |
C18—H18 | 0.93 | C53—H53 | 0.93 |
C19—H19 | 0.93 | C54—C55 | 1.359 (5) |
C20—N5 | 1.320 (4) | C54—H54 | 0.93 |
C20—C21 | 1.401 (5) | C55—C57 | 1.425 (6) |
C20—H20 | 0.93 | C55—C56 | 1.499 (5) |
C21—C22 | 1.365 (4) | C56—O7 | 1.223 (6) |
C21—H21 | 0.93 | C56—O8 | 1.280 (5) |
C22—C23 | 1.399 (4) | C57—C58 | 1.422 (5) |
C22—H22 | 0.93 | C57—C62 | 1.425 (5) |
C23—C24 | 1.414 (4) | C58—C59 | 1.344 (7) |
C23—C31 | 1.424 (4) | C58—H58 | 0.93 |
C24—N5 | 1.354 (4) | C59—C60 | 1.406 (6) |
C24—C25 | 1.449 (4) | C59—H59 | 0.9300 |
C25—N6 | 1.355 (4) | C60—C61 | 1.352 (5) |
C25—C29 | 1.410 (4) | C60—H60 | 0.93 |
C26—N6 | 1.326 (4) | C61—C62 | 1.413 (5) |
C26—C27 | 1.382 (5) | C61—H61 | 0.93 |
C26—H26 | 0.93 | Zn1—N1 | 2.100 (3) |
C27—C28 | 1.375 (5) | Zn1—N2 | 2.092 (3) |
C27—H27 | 0.93 | N3—H3 | 0.86 |
C28—C29 | 1.393 (5) | Zn1—N5 | 2.115 (3) |
C28—H28 | 0.93 | Zn1—N6 | 2.121 (3) |
C29—C30 | 1.438 (4) | N8—H8B | 0.86 |
C30—N7 | 1.377 (4) | Zn1—O1 | 2.033 (3) |
C30—C31 | 1.378 (4) | O4—H4 | 0.82 |
C31—N8 | 1.371 (4) | O8—H8 | 0.82 |
C32—C33 | 1.381 (5) | O9—H9 | 0.82 |
C32—C37 | 1.393 (4) | O10—H10 | 0.82 |
C32—C38 | 1.466 (4) | O1W—HW11 | 0.90 (5) |
C33—C34 | 1.382 (4) | O1W—HW12 | 0.91 (6) |
C33—H33 | 0.93 | O2W—HW21 | 0.89 (6) |
C34—C35 | 1.386 (4) | O2W—HW22 | 0.90 (5) |
C34—H34 | 0.93 | ||
N1—C1—C2 | 122.8 (3) | N7—C38—C32 | 126.5 (3) |
N1—C1—H1 | 118.6 | N8—C38—C32 | 121.6 (3) |
C2—C1—H1 | 118.6 | O2—C39—O1 | 124.0 (3) |
C3—C2—C1 | 119.2 (3) | O2—C39—C40 | 119.3 (3) |
C3—C2—H2 | 120.4 | O1—C39—C40 | 116.6 (3) |
C1—C2—H2 | 120.4 | C41—C40—C50 | 119.9 (3) |
C2—C3—C4 | 119.4 (3) | C41—C40—C39 | 117.4 (3) |
C2—C3—H3A | 120.3 | C50—C40—C39 | 122.6 (3) |
C4—C3—H3A | 120.3 | C40—C41—C42 | 121.1 (3) |
C3—C4—C5 | 118.0 (3) | C40—C41—H41 | 119.4 |
C3—C4—C12 | 126.6 (3) | C42—C41—H41 | 119.4 |
C5—C4—C12 | 115.3 (3) | C43—C42—C41 | 121.5 (3) |
N1—C5—C4 | 121.7 (3) | C43—C42—H42 | 119.3 |
N1—C5—C6 | 116.3 (3) | C41—C42—H42 | 119.3 |
C4—C5—C6 | 122.0 (3) | C42—C43—C45 | 119.0 (3) |
N2—C6—C7 | 121.3 (3) | C42—C43—C44 | 117.4 (3) |
N2—C6—C5 | 117.8 (3) | C45—C43—C44 | 123.6 (3) |
C7—C6—C5 | 120.9 (3) | O3—C44—O4 | 122.3 (4) |
C8—C7—C6 | 118.1 (3) | O3—C44—C43 | 125.6 (3) |
C8—C7—C11 | 125.5 (3) | O4—C44—C43 | 112.1 (3) |
C6—C7—C11 | 116.4 (3) | C50—C45—C46 | 117.5 (3) |
C9—C8—C7 | 119.5 (3) | C50—C45—C43 | 119.3 (3) |
C9—C8—H8A | 120.3 | C46—C45—C43 | 123.1 (3) |
C7—C8—H8A | 120.3 | C47—C46—C45 | 121.4 (3) |
C8—C9—C10 | 119.2 (3) | C47—C46—H46 | 119.3 |
C8—C9—H9A | 120.4 | C45—C46—H46 | 119.3 |
C10—C9—H9A | 120.4 | C46—C47—C48 | 120.2 (3) |
N2—C10—C9 | 122.8 (3) | C46—C47—H47 | 119.9 |
N2—C10—H10A | 118.6 | C48—C47—H47 | 119.9 |
C9—C10—H10A | 118.6 | C49—C48—C47 | 120.6 (3) |
N4—C11—C12 | 111.4 (3) | C49—C48—H48 | 119.7 |
N4—C11—C7 | 127.4 (3) | C47—C48—H48 | 119.7 |
C12—C11—C7 | 121.3 (3) | C48—C49—C50 | 120.8 (3) |
N3—C12—C11 | 105.7 (3) | C48—C49—H49 | 119.6 |
N3—C12—C4 | 130.2 (3) | C50—C49—H49 | 119.6 |
C11—C12—C4 | 124.1 (3) | C49—C50—C45 | 119.3 (3) |
N4—C13—N3 | 112.4 (3) | C49—C50—C40 | 121.6 (3) |
N4—C13—C14 | 124.2 (3) | C45—C50—C40 | 119.0 (3) |
N3—C13—C14 | 123.3 (3) | O5—C51—O6 | 125.0 (3) |
C15—C14—C19 | 118.5 (3) | O5—C51—C52 | 117.9 (3) |
C15—C14—C13 | 118.6 (3) | O6—C51—C52 | 117.1 (3) |
C19—C14—C13 | 122.9 (3) | C53—C52—C62 | 120.3 (3) |
C14—C15—C16 | 121.1 (3) | C53—C52—C51 | 120.0 (3) |
C14—C15—H15 | 119.4 | C62—C52—C51 | 119.7 (3) |
C16—C15—H15 | 119.4 | C52—C53—C54 | 120.5 (4) |
C17—C16—C15 | 119.9 (4) | C52—C53—H53 | 119.8 |
C17—C16—H16 | 120.0 | C54—C53—H53 | 119.8 |
C15—C16—H16 | 120.0 | C55—C54—C53 | 120.8 (4) |
O10—C17—C18 | 118.2 (3) | C55—C54—H54 | 119.6 |
O10—C17—C16 | 122.5 (3) | C53—C54—H54 | 119.6 |
C18—C17—C16 | 119.3 (3) | C54—C55—C57 | 120.4 (3) |
C17—C18—C19 | 120.6 (4) | C54—C55—C56 | 114.8 (4) |
C17—C18—H18 | 119.7 | C57—C55—C56 | 124.8 (4) |
C19—C18—H18 | 119.7 | O7—C56—O8 | 120.8 (4) |
C18—C19—C14 | 120.5 (4) | O7—C56—C55 | 122.1 (4) |
C18—C19—H19 | 119.8 | O8—C56—C55 | 116.6 (4) |
C14—C19—H19 | 119.8 | C58—C57—C62 | 117.3 (4) |
N5—C20—C21 | 123.4 (3) | C58—C57—C55 | 124.0 (3) |
N5—C20—H20 | 118.3 | C62—C57—C55 | 118.7 (3) |
C21—C20—H20 | 118.3 | C59—C58—C57 | 121.9 (4) |
C22—C21—C20 | 118.7 (3) | C59—C58—H58 | 119.0 |
C22—C21—H21 | 120.7 | C57—C58—H58 | 119.0 |
C20—C21—H21 | 120.7 | C58—C59—C60 | 120.8 (4) |
C21—C22—C23 | 119.5 (3) | C58—C59—H59 | 119.6 |
C21—C22—H22 | 120.2 | C60—C59—H59 | 119.6 |
C23—C22—H22 | 120.2 | C61—C60—C59 | 119.3 (4) |
C22—C23—C24 | 118.2 (3) | C61—C60—H60 | 120.4 |
C22—C23—C31 | 126.2 (3) | C59—C60—H60 | 120.4 |
C24—C23—C31 | 115.6 (3) | C60—C61—C62 | 122.0 (4) |
N5—C24—C23 | 121.5 (3) | C60—C61—H61 | 119.0 |
N5—C24—C25 | 117.4 (3) | C62—C61—H61 | 119.0 |
C23—C24—C25 | 121.1 (3) | C61—C62—C52 | 122.0 (3) |
N6—C25—C29 | 121.7 (3) | C61—C62—C57 | 118.7 (3) |
N6—C25—C24 | 116.7 (3) | C52—C62—C57 | 119.3 (3) |
C29—C25—C24 | 121.5 (3) | C1—N1—C5 | 118.9 (3) |
N6—C26—C27 | 123.5 (3) | C1—N1—Zn1 | 127.4 (2) |
N6—C26—H26 | 118.2 | C5—N1—Zn1 | 113.7 (2) |
C27—C26—H26 | 118.2 | C10—N2—C6 | 119.1 (3) |
C28—C27—C26 | 118.7 (3) | C10—N2—Zn1 | 128.2 (2) |
C28—C27—H27 | 120.6 | C6—N2—Zn1 | 112.7 (2) |
C26—C27—H27 | 120.6 | C13—N3—C12 | 106.5 (3) |
C27—C28—C29 | 119.6 (3) | C13—N3—H3 | 126.8 |
C27—C28—H28 | 120.2 | C12—N3—H3 | 126.8 |
C29—C28—H28 | 120.2 | C13—N4—C11 | 103.9 (3) |
C28—C29—C25 | 118.0 (3) | C20—N5—C24 | 118.7 (3) |
C28—C29—C30 | 125.2 (3) | C20—N5—Zn1 | 127.9 (2) |
C25—C29—C30 | 116.7 (3) | C24—N5—Zn1 | 112.8 (2) |
N7—C30—C31 | 110.4 (3) | C26—N6—C25 | 118.4 (3) |
N7—C30—C29 | 128.8 (3) | C26—N6—Zn1 | 127.5 (2) |
C31—C30—C29 | 120.7 (3) | C25—N6—Zn1 | 113.1 (2) |
N8—C31—C30 | 106.1 (3) | C38—N7—C30 | 105.0 (2) |
N8—C31—C23 | 129.7 (3) | C31—N8—C38 | 106.6 (3) |
C30—C31—C23 | 124.2 (3) | C31—N8—H8B | 126.7 |
C33—C32—C37 | 118.4 (3) | C38—N8—H8B | 126.7 |
C33—C32—C38 | 121.7 (3) | C39—O1—Zn1 | 106.2 (2) |
C37—C32—C38 | 119.9 (3) | C44—O4—H4 | 109.5 |
C32—C33—C34 | 121.0 (3) | C56—O8—H8 | 109.5 |
C32—C33—H33 | 119.5 | C35—O9—H9 | 109.5 |
C34—C33—H33 | 119.5 | C17—O10—H10 | 109.5 |
C33—C34—C35 | 119.8 (3) | O1—Zn1—N2 | 134.47 (11) |
C33—C34—H34 | 120.1 | O1—Zn1—N1 | 89.68 (10) |
C35—C34—H34 | 120.1 | N2—Zn1—N1 | 79.47 (10) |
O9—C35—C36 | 122.5 (3) | O1—Zn1—N5 | 100.93 (11) |
O9—C35—C34 | 117.4 (3) | N2—Zn1—N5 | 124.19 (10) |
C36—C35—C34 | 120.1 (3) | N1—Zn1—N5 | 97.57 (10) |
C35—C36—C37 | 119.4 (3) | O1—Zn1—N6 | 90.44 (11) |
C35—C36—H36 | 120.3 | N2—Zn1—N6 | 103.14 (10) |
C37—C36—H36 | 120.3 | N1—Zn1—N6 | 176.13 (10) |
C36—C37—C32 | 121.2 (3) | N5—Zn1—N6 | 78.61 (10) |
C36—C37—H37 | 119.4 | HW11—O1W—HW12 | 113 (6) |
C32—C37—H37 | 119.4 | HW21—O2W—HW22 | 122 (5) |
N7—C38—N8 | 111.9 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—HW11···N7 | 0.91 (6) | 2.04 (4) | 2.869 (4) | 152 (6) |
O1W—HW12···N4i | 0.92 (5) | 2.00 (5) | 2.899 (4) | 168 (5) |
O2W—HW22···O6ii | 0.90 (5) | 1.95 (5) | 2.831 (4) | 166 (6) |
O2W—HW21···O8iii | 0.89 (6) | 2.12 (5) | 2.999 (5) | 167 (5) |
O9—H9···O5iv | 0.82 | 1.84 | 2.560 (3) | 146 |
O10—H10···O9v | 0.82 | 1.93 | 2.721 (4) | 162 |
O8—H8···O1Wvi | 0.82 | 1.82 | 2.625 (4) | 168 |
O4—H4···O6ii | 0.82 | 1.86 | 2.497 (4) | 134 |
N8—H8B···O2i | 0.86 | 2.06 | 2.809 (4) | 145 |
N3—H3···O2Wvii | 0.86 | 1.99 | 2.810 (4) | 160 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) x−1, y, z; (iii) x−1/2, −y+1/2, z+1/2; (iv) −x+2, −y, −z+1; (v) x, y+1, z−1; (vi) x, y, z−1; (vii) x+1/2, −y+1/2, z−1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register