The formula unit of bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetraaquapentazinc(II) decahydrate includes 10 uncoordinated water molecules; the compound is isomorphous with the reported [Co5(C10H2O8)2(OH)2(H2O)4]·xH2O analog [Gutschke, Price, Powell & Wood (2001). Eur. J. Inorg. Chem. pp. 2739-2741], for which x is most probably 10. The asymmetric unit is one-half of the formula unit, with one Zn atom lying on an inversion center.
Supporting information
CCDC reference: 225678
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.009 Å
- R factor = 0.062
- wR factor = 0.129
- Data-to-parameter ratio = 12.0
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.17 Ratio
PLAT417_ALERT_2_B Short Inter D-H..H-D H3W2 .. H6W1 = 2.07 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor O2W - H2W2 ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O5W - H5W1 ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O6W - H6W1 ... ?
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... O7
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Zn3
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT417_ALERT_2_C Short Inter D-H..H-D H4W2 .. H6W2 = 2.14 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H6W1 .. H7W1 = 2.13 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14
PLAT722_ALERT_1_C Angle Calc 104.87, Rep 106.00, Dev. 1.13 Deg.
H6W1 -O6W -H6W2 1.555 1.555 1.555
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C20 H34 O32 Zn5
Atom count from _chemical_formula_moiety:
0 ALERT level A = In general: serious problem
5 ALERT level B = Potentially serious problem
9 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
9 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
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).
Bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetraaquapentazinc(II) decahydrate
top
Crystal data top
[Zn5(OH)2(C10H2O8)2(H2O)4].10(H2O) | F(000) = 1120 |
Mr = 1113.32 | Dx = 2.099 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 7.4087 (3) Å | Cell parameters from 9591 reflections |
b = 16.4236 (6) Å | θ = 2.5–28.3° |
c = 14.5347 (5) Å | µ = 3.47 mm−1 |
β = 94.993 (1)° | T = 298 K |
V = 1761.8 (1) Å3 | Parallelepiped, colorless |
Z = 2 | 0.20 × 0.14 × 0.10 mm |
Data collection top
Bruker APEX CCD area-detector diffractometer | 3105 independent reflections |
Radiation source: fine-focus sealed tube | 3079 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.048 |
φ and ω scan | θmax = 25.0°, θmin = 1.9° |
Absorption correction: multi-scan SADABS (Sheldrick, 1996) | h = −8→8 |
Tmin = 0.585, Tmax = 0.708 | k = −19→19 |
16789 measured reflections | l = −17→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)] = 0.062 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.129 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.27 | w = 1/[σ2(Fo2) + (0.0317P)2 + 13.7636P] where P = (Fo2 + 2Fc2)/3 |
3105 reflections | (Δ/σ)max = 0.001 |
259 parameters | Δρmax = 0.69 e Å−3 |
30 restraints | Δρmin = −0.73 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Zn1 | 0.5000 | 0.5000 | 0.5000 | 0.0151 (2) | |
Zn2 | 0.2216 (1) | 0.48192 (5) | 0.68087 (5) | 0.0212 (2) | |
Zn3 | 0.8087 (1) | 0.62723 (5) | 0.52090 (5) | 0.0206 (2) | |
O1 | 0.5300 (7) | 0.8410 (3) | 0.9574 (3) | 0.032 (1) | |
O2 | 0.4826 (7) | 0.8947 (3) | 0.8167 (3) | 0.029 (1) | |
O3 | 1.1222 (6) | 0.8138 (3) | 0.9397 (4) | 0.037 (1) | |
O4 | 0.8962 (6) | 0.9041 (3) | 0.9191 (3) | 0.025 (1) | |
O5 | 0.9763 (6) | 0.5870 (3) | 0.6284 (3) | 0.027 (1) | |
O6 | 1.0728 (6) | 0.5496 (3) | 0.7671 (3) | 0.023 (1) | |
O7 | 0.4217 (7) | 0.5705 (4) | 0.7169 (4) | 0.040 (1) | |
O8 | 0.5986 (6) | 0.5843 (3) | 0.6027 (3) | 0.022 (1) | |
O9 | 0.2460 (6) | 0.4826 (3) | 0.5465 (3) | 0.018 (1) | |
O1w | 0.842 (1) | 0.7587 (5) | 0.5717 (5) | 0.073 (2) | |
O2w | 0.3799 (8) | 0.4070 (3) | 0.7644 (4) | 0.044 (1) | |
O3w | 0.753 (1) | 0.9253 (5) | 0.6824 (5) | 0.076 (2) | |
O4w | 0.142 (2) | 0.0994 (7) | 0.5710 (7) | 0.119 (4) | |
O5w | 0.219 (2) | 0.7697 (8) | 0.631 (1) | 0.144 (4) | |
O6w | 0.775 (2) | 0.0433 (9) | 0.543 (1) | 0.159 (5) | |
O7w | 0.491 (2) | 0.841 (1) | 0.549 (1) | 0.192 (6) | |
C1 | 0.6693 (8) | 0.7803 (4) | 0.8356 (4) | 0.017 (1) | |
C2 | 0.8569 (9) | 0.7747 (4) | 0.8524 (4) | 0.019 (1) | |
C3 | 0.9465 (8) | 0.7105 (4) | 0.8128 (4) | 0.020 (1) | |
C4 | 0.8561 (8) | 0.6545 (4) | 0.7552 (4) | 0.016 (1) | |
C5 | 0.6673 (8) | 0.6597 (4) | 0.7401 (4) | 0.017 (1) | |
C6 | 0.5770 (8) | 0.7216 (4) | 0.7805 (4) | 0.019 (1) | |
C7 | 0.5541 (8) | 0.8457 (4) | 0.8741 (5) | 0.021 (1) | |
C8 | 0.9656 (9) | 0.8363 (4) | 0.9080 (4) | 0.021 (1) | |
C9 | 0.9719 (8) | 0.5921 (4) | 0.7137 (4) | 0.019 (1) | |
C10 | 0.5544 (9) | 0.5993 (4) | 0.6810 (4) | 0.020 (1) | |
H9 | 0.1638 | 0.5240 | 0.5180 | 0.021* | |
H1w1 | 0.7807 | 0.7975 | 0.5446 | 0.050* | |
H1w2 | 0.9281 | 0.7789 | 0.6069 | 0.050* | |
H2w1 | 0.3648 | 0.3578 | 0.7809 | 0.050* | |
H2w2 | 0.3587 | 0.4387 | 0.8082 | 0.050* | |
H3w1 | 0.6984 | 0.9477 | 0.7250 | 0.050* | |
H3w2 | 0.7742 | 0.9611 | 0.6421 | 0.050* | |
H4w1 | 0.2347 | 0.0756 | 0.5528 | 0.050* | |
H4w2 | 0.0574 | 0.0636 | 0.5744 | 0.050* | |
H5w1 | 0.2518 | 0.7269 | 0.6015 | 0.050* | |
H5w2 | 0.2106 | 0.8089 | 0.5898 | 0.050* | |
H6w1 | 0.6645 | 0.0254 | 0.5282 | 0.050* | |
H6w2 | 0.7988 | 0.0748 | 0.4971 | 0.050* | |
H7w1 | 0.5163 | 0.8767 | 0.5065 | 0.050* | |
H7w2 | 0.5243 | 0.8649 | 0.6015 | 0.050* | |
H3 | 1.0712 | 0.7054 | 0.8258 | 0.024* | |
H6 | 0.4514 | 0.7244 | 0.7708 | 0.023* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.0154 (5) | 0.0132 (5) | 0.0166 (5) | −0.0022 (4) | 0.0015 (4) | 0.0011 (4) |
Zn2 | 0.0205 (4) | 0.0209 (4) | 0.0233 (4) | −0.0041 (3) | 0.0079 (3) | −0.0062 (3) |
Zn3 | 0.0150 (4) | 0.0271 (4) | 0.0196 (4) | −0.0015 (3) | 0.0002 (3) | 0.0045 (3) |
O1 | 0.028 (3) | 0.044 (3) | 0.024 (3) | 0.019 (2) | 0.009 (2) | −0.003 (2) |
O2 | 0.031 (3) | 0.026 (3) | 0.032 (3) | 0.011 (2) | 0.007 (2) | 0.001 (2) |
O3 | 0.016 (3) | 0.028 (3) | 0.063 (4) | 0.006 (2) | −0.015 (2) | −0.024 (3) |
O4 | 0.022 (2) | 0.018 (2) | 0.034 (3) | 0.000 (2) | 0.000 (2) | −0.013 (2) |
O5 | 0.027 (3) | 0.037 (3) | 0.017 (2) | 0.016 (2) | −0.003 (2) | −0.005 (2) |
O6 | 0.022 (2) | 0.023 (2) | 0.024 (2) | 0.007 (2) | 0.001 (2) | −0.002 (2) |
O7 | 0.034 (3) | 0.053 (4) | 0.033 (3) | −0.028 (3) | 0.015 (2) | −0.020 (3) |
O8 | 0.020 (2) | 0.028 (3) | 0.017 (2) | −0.014 (2) | 0.004 (2) | −0.008 (2) |
O9 | 0.014 (2) | 0.020 (2) | 0.019 (2) | 0.001 (2) | 0.004 (2) | 0.000 (2) |
O1w | 0.081 (5) | 0.068 (5) | 0.065 (5) | 0.010 (4) | −0.014 (4) | −0.007 (4) |
O2w | 0.041 (3) | 0.038 (3) | 0.053 (4) | 0.004 (3) | −0.001 (3) | 0.009 (3) |
O3w | 0.066 (4) | 0.098 (5) | 0.067 (4) | 0.013 (4) | 0.023 (4) | 0.016 (4) |
O4w | 0.130 (7) | 0.123 (7) | 0.105 (6) | 0.000 (6) | 0.006 (6) | −0.001 (6) |
O5w | 0.129 (7) | 0.139 (8) | 0.160 (8) | 0.007 (7) | −0.002 (7) | −0.009 (7) |
O6w | 0.175 (9) | 0.158 (9) | 0.147 (8) | −0.007 (7) | 0.028 (7) | 0.018 (7) |
O7w | 0.21 (1) | 0.19 (1) | 0.179 (9) | 0.001 (8) | 0.015 (8) | −0.009 (8) |
C1 | 0.016 (3) | 0.019 (3) | 0.015 (3) | 0.000 (3) | 0.001 (2) | −0.001 (3) |
C2 | 0.020 (3) | 0.017 (3) | 0.020 (3) | 0.001 (3) | 0.002 (3) | −0.007 (3) |
C3 | 0.010 (3) | 0.021 (3) | 0.029 (4) | 0.001 (3) | 0.000 (3) | −0.006 (3) |
C4 | 0.018 (3) | 0.014 (3) | 0.015 (3) | −0.001 (2) | 0.005 (2) | 0.000 (2) |
C5 | 0.021 (3) | 0.014 (3) | 0.017 (3) | −0.003 (3) | 0.004 (2) | −0.003 (2) |
C6 | 0.005 (3) | 0.027 (4) | 0.026 (3) | 0.003 (3) | 0.001 (2) | −0.003 (3) |
C7 | 0.012 (3) | 0.023 (3) | 0.027 (4) | −0.003 (3) | 0.003 (3) | −0.005 (3) |
C8 | 0.020 (3) | 0.023 (4) | 0.022 (3) | −0.005 (3) | 0.009 (3) | −0.006 (3) |
C9 | 0.012 (3) | 0.018 (3) | 0.025 (3) | −0.006 (2) | −0.001 (3) | −0.007 (3) |
C10 | 0.022 (3) | 0.014 (3) | 0.023 (3) | 0.007 (3) | 0.001 (3) | −0.005 (3) |
Geometric parameters (Å, º) top
Zn1—O4i | 2.072 (4) | C1—C6 | 1.394 (9) |
Zn1—O4ii | 2.072 (4) | C1—C7 | 1.509 (9) |
Zn1—O9 | 2.074 (4) | C2—C3 | 1.396 (9) |
Zn1—O9iii | 2.074 (4) | C2—C8 | 1.487 (9) |
Zn1—O8 | 2.119 (4) | C3—C4 | 1.378 (9) |
Zn1—O8iii | 2.119 (4) | C4—C5 | 1.400 (9) |
Zn2—O2iv | 2.086 (5) | C4—C9 | 1.496 (9) |
Zn2—O5v | 2.573 (5) | C5—C6 | 1.376 (9) |
Zn2—O6v | 2.064 (4) | C5—C10 | 1.516 (9) |
Zn2—O7 | 2.111 (5) | O9—H9 | 0.98 |
Zn2—O9 | 1.977 (4) | O1w—H1w1 | 0.86 |
Zn2—O2w | 2.029 (6) | O1w—H1w2 | 0.85 |
Zn3—O1vi | 2.019 (5) | O2w—H2w1 | 0.85 |
Zn3—O3ii | 1.990 (5) | O2w—H2w2 | 0.85 |
Zn3—O5 | 2.021 (5) | O3w—H3w1 | 0.85 |
Zn3—O8 | 2.158 (4) | O3w—H3w2 | 0.86 |
Zn3—O9iii | 2.076 (4) | O4w—H4w1 | 0.86 |
Zn3—O1w | 2.288 (8) | O4w—H4w2 | 0.86 |
O1—C7 | 1.241 (8) | O5w—H5w1 | 0.87 |
O2—C7 | 1.244 (8) | O5w—H5w2 | 0.88 |
O3—C8 | 1.265 (8) | O6w—H6w1 | 0.88 |
O4—C8 | 1.244 (8) | O6w—H6w2 | 0.87 |
O5—C9 | 1.245 (8) | O7w—H7w1 | 0.89 |
O6—C9 | 1.245 (8) | O7w—H7w2 | 0.87 |
O7—C10 | 1.246 (8) | C3—H3 | 0.93 |
O8—C10 | 1.236 (8) | C6—H6 | 0.93 |
C1—C2 | 1.393 (9) | | |
| | | |
O4i—Zn1—O4ii | 180.0 (2) | C10—O7—Zn2 | 136.1 (4) |
O4i—Zn1—O8 | 90.5 (2) | C10—O8—Zn1 | 132.6 (4) |
O4i—Zn1—O8iii | 89.5 (2) | C10—O8—Zn3 | 134.7 (4) |
O4i—Zn1—O9 | 90.8 (2) | Zn1—O8—Zn3 | 92.7 (2) |
O4i—Zn1—O9iii | 89.3 (2) | Zn2—O9—Zn1 | 119.1 (2) |
O4ii—Zn1—O8 | 89.5 (2) | Zn2—O9—Zn3iii | 115.5 (2) |
O4ii—Zn1—O8iii | 90.5 (2) | Zn1—O9—Zn3iii | 96.4 (2) |
O4ii—Zn1—O9 | 89.3 (2) | C2—C1—C6 | 119.1 (6) |
O4ii—Zn1—O9iii | 90.8 (2) | C2—C1—C7 | 124.8 (6) |
O8—Zn1—O8iii | 180.0 (2) | C6—C1—C7 | 116.1 (5) |
O8—Zn1—O9 | 97.3 (2) | C1—C2—C3 | 118.8 (6) |
O8—Zn1—O9iii | 82.7 (2) | C1—C2—C8 | 122.3 (6) |
O8iii—Zn1—O9 | 82.7 (2) | C3—C2—C8 | 118.9 (6) |
O8iii—Zn1—O9iii | 97.3 (2) | C4—C3—C2 | 122.1 (6) |
O9—Zn1—O9iii | 180.0 | C3—C4—C5 | 118.7 (6) |
O2iv—Zn2—O5v | 88.4 (2) | C3—C4—C9 | 115.9 (5) |
O2iv—Zn2—O6v | 86.2 (2) | C5—C4—C9 | 125.4 (5) |
O2iv—Zn2—O7 | 164.6 (2) | C6—C5—C4 | 119.7 (6) |
O2iv—Zn2—O9 | 98.6 (2) | C6—C5—C10 | 117.4 (5) |
O2iv—Zn2—O2w | 87.5 (2) | C4—C5—C10 | 122.9 (5) |
O5v—Zn2—O6v | 54.42 (16) | C5—C6—C1 | 121.6 (6) |
O5v—Zn2—O7 | 94.2 (2) | O1—C7—O2 | 127.3 (6) |
O5v—Zn2—O9 | 80.0 (2) | O1—C7—C1 | 116.8 (6) |
O5v—Zn2—O2w | 160.2 (2) | O2—C7—C1 | 115.7 (6) |
O6v—Zn2—O7 | 83.04 (19) | O4—C8—O3 | 126.2 (6) |
O6v—Zn2—O9 | 134.1 (2) | O4—C8—C2 | 118.0 (6) |
O6v—Zn2—O2w | 105.9 (2) | O3—C8—C2 | 115.8 (6) |
O7—Zn2—O9 | 96.8 (2) | O5—C9—O6 | 121.1 (6) |
O7—Zn2—O2w | 85.0 (2) | O5—C9—C4 | 120.9 (6) |
O9—Zn2—O2w | 119.8 (2) | O6—C9—C4 | 117.8 (6) |
O1vi—Zn3—O3ii | 98.8 (2) | O8—C10—O7 | 126.3 (6) |
O1vi—Zn3—O5 | 88.2 (2) | O8—C10—C5 | 118.3 (6) |
O1vi—Zn3—O8 | 171.8 (2) | O7—C10—C5 | 115.3 (5) |
O1vi—Zn3—O9iii | 98.2 (2) | Zn2—O9—H9 | 108.3 |
O1vi—Zn3—O1w | 80.5 (3) | Zn1—O9—H9 | 108.3 |
O3ii—Zn3—O5 | 165.2 (2) | Zn3iii—O9—H9 | 108.3 |
O3ii—Zn3—O8 | 89.4 (2) | Zn3—O1w—H1w1 | 121 |
O3ii—Zn3—O9iii | 92.7 (2) | Zn3—O1w—H1w2 | 128 |
O3ii—Zn3—O1w | 77.4 (2) | H1w1—O1w—H1w2 | 109 |
O5—Zn3—O8 | 83.8 (2) | Zn2—O2w—H2w1 | 131 |
O5—Zn3—O9iii | 99.3 (2) | Zn2—O2w—H2w2 | 87 |
O5—Zn3—O1w | 91.0 (2) | H2w1—O2w—H2w2 | 109 |
O8—Zn3—O9iii | 81.7 (2) | H3w1—O3w—H3w2 | 109 |
O8—Zn3—O1w | 101.1 (2) | H4w1—O4w—H4w2 | 108 |
O9iii—Zn3—O1w | 169.5 (2) | H5w1—O5w—H5w2 | 106 |
C7—O1—Zn3vii | 128.4 (4) | H6w1—O6w—H6w2 | 106 |
C7—O2—Zn2viii | 134.4 (4) | H7w1—O7w—H7w2 | 104 |
C8—O3—Zn3ix | 129.9 (4) | C4—C3—H3 | 119.0 |
C8—O4—Zn1x | 128.1 (4) | C2—C3—H3 | 119.0 |
C9—O5—Zn3 | 132.8 (4) | C5—C6—H6 | 119.2 |
C9—O6—Zn2xi | 104.3 (4) | C1—C6—H6 | 119.2 |
| | | |
O3ii—Zn3—O5—C9 | 20 (1) | C7—C1—C2—C8 | −3 (1) |
O1vi—Zn3—O5—C9 | 138.7 (6) | C1—C2—C3—C4 | 2 (1) |
O9iii—Zn3—O5—C9 | −123.3 (6) | C8—C2—C3—C4 | −175.4 (6) |
O8—Zn3—O5—C9 | −42.8 (6) | C2—C3—C4—C5 | −4 (1) |
O1w—Zn3—O5—C9 | 58.2 (6) | C2—C3—C4—C9 | 176.5 (6) |
O9—Zn2—O7—C10 | −20.6 (8) | C3—C4—C5—C6 | 1.9 (9) |
O2w—Zn2—O7—C10 | 98.9 (8) | C9—C4—C5—C6 | −178.1 (6) |
O6v—Zn2—O7—C10 | −154.3 (8) | C3—C4—C5—C10 | −177.6 (6) |
O2iv—Zn2—O7—C10 | 159.8 (7) | C9—C4—C5—C10 | 3 (1) |
O5v—Zn2—O7—C10 | −101.0 (7) | C4—C5—C6—C1 | 1 (1) |
O4ii—Zn1—O8—C10 | 110.9 (6) | C10—C5—C6—C1 | −179.7 (6) |
O4i—Zn1—O8—C10 | −69.1 (6) | C2—C1—C6—C5 | −2 (1) |
O9iii—Zn1—O8—C10 | −158.3 (6) | C7—C1—C6—C5 | 178.8 (6) |
O9—Zn1—O8—C10 | 21.7 (6) | Zn3vii—O1—C7—O2 | 28 (1) |
O4ii—Zn1—O8—Zn3 | −71.9 (2) | Zn3vii—O1—C7—C1 | −146.2 (5) |
O4i—Zn1—O8—Zn3 | 108.1 (2) | Zn2viii—O2—C7—O1 | −7 (1) |
O9iii—Zn1—O8—Zn3 | 18.9 (2) | Zn2viii—O2—C7—C1 | 166.6 (4) |
O9—Zn1—O8—Zn3 | −161.1 (2) | C2—C1—C7—O1 | −73.7 (9) |
O3ii—Zn3—O8—C10 | −109.0 (6) | C6—C1—C7—O1 | 105.5 (7) |
O5—Zn3—O8—C10 | 57.8 (6) | C2—C1—C7—O2 | 111.6 (7) |
O9iii—Zn3—O8—C10 | 158.2 (6) | C6—C1—C7—O2 | −69.1 (8) |
O1w—Zn3—O8—C10 | −32.0 (7) | Zn1x—O4—C8—O3 | −5 (1) |
O3ii—Zn3—O8—Zn1 | 73.8 (2) | Zn1x—O4—C8—C2 | 174.9 (4) |
O5—Zn3—O8—Zn1 | −119.4 (2) | Zn3ix—O3—C8—O4 | 3 (1) |
O9iii—Zn3—O8—Zn1 | −19.0 (2) | Zn3ix—O3—C8—C2 | −177.1 (5) |
O1w—Zn3—O8—Zn1 | 150.8 (2) | C1—C2—C8—O4 | −19 (1) |
O2w—Zn2—O9—Zn1 | −52.9 (3) | C3—C2—C8—O4 | 158.7 (6) |
O6v—Zn2—O9—Zn1 | 122.1 (3) | C1—C2—C8—O3 | 161.0 (6) |
O2iv—Zn2—O9—Zn1 | −144.9 (2) | C3—C2—C8—O3 | −21.3 (9) |
O7—Zn2—O9—Zn1 | 35.2 (3) | Zn3—O5—C9—O6 | 166.4 (5) |
O5v—Zn2—O9—Zn1 | 128.3 (2) | Zn3—O5—C9—C4 | −18.6 (9) |
O2w—Zn2—O9—Zn3iii | 61.0 (3) | Zn2xi—O6—C9—O5 | 0.5 (7) |
O6v—Zn2—O9—Zn3iii | −124.0 (2) | Zn2xi—O6—C9—C4 | −174.7 (4) |
O2iv—Zn2—O9—Zn3iii | −31.0 (3) | C3—C4—C9—O5 | −118.8 (7) |
O7—Zn2—O9—Zn3iii | 149.1 (2) | C5—C4—C9—O5 | 61.1 (9) |
O5v—Zn2—O9—Zn3iii | −117.7 (2) | C3—C4—C9—O6 | 56.3 (8) |
O4ii—Zn1—O9—Zn2 | −125.7 (2) | C5—C4—C9—O6 | −123.7 (7) |
O4i—Zn1—O9—Zn2 | 54.3 (2) | Zn1—O8—C10—O7 | −7 (1) |
O8—Zn1—O9—Zn2 | −36.3 (3) | Zn3—O8—C10—O7 | 176.9 (5) |
O8iii—Zn1—O9—Zn2 | 143.7 (3) | Zn1—O8—C10—C5 | 174.6 (4) |
O4ii—Zn1—O9—Zn3iii | 110.4 (2) | Zn3—O8—C10—C5 | −1.5 (9) |
O4i—Zn1—O9—Zn3iii | −69.6 (2) | Zn2—O7—C10—O8 | 6 (1) |
O8—Zn1—O9—Zn3iii | −160.2 (2) | Zn2—O7—C10—C5 | −175.7 (5) |
O8iii—Zn1—O9—Zn3iii | 19.8 (2) | C6—C5—C10—O8 | 129.7 (7) |
C6—C1—C2—C3 | 0.3 (9) | C4—C5—C10—O8 | −50.9 (9) |
C7—C1—C2—C3 | 179.5 (6) | C6—C5—C10—O7 | −48.9 (9) |
C6—C1—C2—C8 | 178.0 (6) | C4—C5—C10—O7 | 130.5 (7) |
Symmetry codes: (i) −x+3/2, y−1/2, −z+3/2; (ii) x−1/2, −y+3/2, z−1/2; (iii) −x+1, −y+1, −z+1; (iv) −x+1/2, y−1/2, −z+3/2; (v) x−1, y, z; (vi) x+1/2, −y+3/2, z−1/2; (vii) x−1/2, −y+3/2, z+1/2; (viii) −x+1/2, y+1/2, −z+3/2; (ix) x+1/2, −y+3/2, z+1/2; (x) −x+3/2, y+1/2, −z+3/2; (xi) x+1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H9···O5v | 0.98 | 2.44 | 2.96 (1) | 113 |
O1w—H1w2···O5wxi | 0.85 | 2.16 | 2.86 (2) | 139 |
O1w—H1w1···O7w | 0.86 | 2.27 | 2.92 (2) | 133 |
O2w—H2w1···O5wiv | 0.85 | 2.06 | 2.85 (2) | 153 |
O3w—H3w1···O2 | 0.85 | 2.34 | 2.96 (1) | 130 |
O3w—H3w2···O6wxii | 0.86 | 1.98 | 2.82 (2) | 169 |
O4w—H4w1···O6wxiii | 0.86 | 2.39 | 2.96 (2) | 125 |
O4w—H4w2···O6wv | 0.86 | 2.13 | 2.87 (2) | 143 |
O5w—H5w2···O7w | 0.88 | 2.27 | 2.69 (2) | 110 |
O7w—H7w1···O6wiii | 0.89 | 2.57 | 2.97 (2) | 108 |
O7w—H7w2···O3w | 0.87 | 2.21 | 2.96 (2) | 144 |
Symmetry codes: (iii) −x+1, −y+1, −z+1; (iv) −x+1/2, y−1/2, −z+3/2; (v) x−1, y, z; (xi) x+1, y, z; (xii) x, y+1, z; (xiii) −x+1, −y, −z+1. |