Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802008553/wn6095sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802008553/wn6095Isup2.hkl |
CCDC reference: 189301
Key indicators
- Single-crystal X-ray study
- T = 123 K
- Mean (C-C) = 0.003 Å
- R factor = 0.041
- wR factor = 0.101
- Data-to-parameter ratio = 12.5
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1985); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1993); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: INSIGHTII (Biosym Technologies, 1995) and Xtal_GX (Hall & du Boulay, 1995); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).
2Na+·2C6H4NO3−·8H2O | F(000) = 976 |
Mr = 466.31 | Dx = 1.49 Mg m−3 Dm = 1.44 Mg m−3 Dm measured by flotation in CHBr3/C6H5CH3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 11.844 (2) Å | Cell parameters from 25 reflections |
b = 6.8736 (12) Å | θ = 12.0–15.1° |
c = 25.939 (6) Å | µ = 0.17 mm−1 |
β = 101.038 (17)° | T = 123 K |
V = 2072.6 (7) Å3 | Plate, yellow |
Z = 4 | 0.3 × 0.2 × 0.2 mm |
Rigaku AFC7S four-circle diffractometer | Rint = 0.016 |
Radiation source: fine-focus sealed tube | θmax = 27.5°, θmin = 2.6° |
Graphite monochromator | h = 0→15 |
ω scans | k = 0→8 |
5184 measured reflections | l = −33→31 |
4641 independent reflections | 3 standard reflections every 150 reflections |
4267 reflections with I > 2σ(I) | intensity decay: 4.0% |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.101 | All H-atom parameters refined |
S = 1.12 | w = 1/[σ2(Fo2) + ( 0.0304P)2 + 2.0621P] where P = (Fo2 + 2Fc2)/3 |
4641 reflections | (Δ/σ)max = 0.001 |
370 parameters | Δρmax = 0.27 e Å−3 |
0 restraints | Δρmin = −0.22 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 on F2 for ALL reflections except for 0 with very negative F2 or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating R_factor_obs 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 | ||
H7 | 0.4701 (17) | 1.510 (3) | 0.2646 (8) | 0.018 (5)* | |
H3 | 0.7081 (18) | 0.803 (3) | 0.2584 (8) | 0.019 (5)* | |
H5 | 0.7903 (18) | 1.306 (3) | 0.2565 (8) | 0.018 (5)* | |
H8 | 0.4223 (19) | 1.509 (3) | 0.1724 (8) | 0.023 (5)* | |
H4 | 0.6839 (18) | 0.795 (3) | 0.1677 (8) | 0.017 (5)* | |
H13 | 0.099 (2) | 0.898 (4) | −0.0815 (10) | 0.031 (6)* | |
H9 | 0.375 (2) | 0.817 (4) | −0.0797 (10) | 0.035 (7)* | |
H1 | 1.0412 (18) | 0.989 (3) | 0.2682 (8) | 0.019 (5)* | |
H14 | 0.020 (2) | 0.645 (4) | 0.0489 (10) | 0.044 (8)* | |
H12 | 0.202 (2) | 0.957 (4) | 0.0763 (11) | 0.040 (7)* | |
H6 | 0.7382 (18) | 1.303 (3) | 0.1656 (8) | 0.021 (5)* | |
H2 | 1.0186 (19) | 0.965 (3) | 0.1782 (9) | 0.028 (6)* | |
H15 | 0.174 (2) | 0.422 (4) | 0.0717 (12) | 0.049 (8)* | |
H16 | 0.468 (2) | 0.647 (4) | 0.0735 (10) | 0.032 (6)* | |
H10 | 0.296 (2) | 0.967 (4) | −0.0800 (10) | 0.039 (7)* | |
H11 | 0.250 (2) | 1.068 (4) | 0.0451 (10) | 0.041 (7)* | |
H17 | 0.043 (2) | 0.734 (4) | −0.0853 (11) | 0.045 (8)* | |
H19 | −0.061 (2) | 0.744 (4) | 0.0695 (11) | 0.041 (7)* | |
H23 | 0.343 (2) | 0.476 (4) | −0.0740 (11) | 0.046 (8)* | |
H22 | 0.357 (2) | 1.292 (4) | 0.0115 (12) | 0.045 (8)* | |
H18 | 0.124 (2) | 0.410 (4) | 0.0207 (11) | 0.046 (8)* | |
H21 | 0.419 (2) | 1.278 (4) | 0.0587 (12) | 0.047 (8)* | |
H24 | 0.252 (3) | 0.359 (5) | −0.0736 (12) | 0.051 (8)* | |
H20 | 0.416 (3) | 0.807 (5) | 0.0818 (12) | 0.056 (9)* | |
Na1 | 0.24765 (6) | 0.71033 (10) | −0.00353 (2) | 0.01625 (16) | |
Na2 | 0.5000 | 1.0000 | 0.0000 | 0.0172 (2) | |
Na3 | 0.0000 | 1.0000 | 0.0000 | 0.0157 (2) | |
O5W | 0.19567 (11) | 0.9866 (2) | 0.04590 (5) | 0.0181 (3) | |
O4W | 0.29264 (11) | 0.43647 (19) | −0.05386 (5) | 0.0185 (3) | |
O3W | 0.34576 (11) | 0.89615 (19) | −0.06110 (5) | 0.0169 (2) | |
O6W | 0.15303 (11) | 0.4899 (2) | 0.04362 (5) | 0.0200 (3) | |
O7W | 0.07673 (11) | 0.8150 (2) | −0.06294 (5) | 0.0181 (3) | |
O1W | −0.03901 (11) | 0.7195 (2) | 0.04237 (5) | 0.0198 (3) | |
O2W | 0.43063 (11) | 0.7428 (2) | 0.05731 (5) | 0.0194 (3) | |
O1B | 0.83407 (10) | 0.87430 (18) | 0.11094 (4) | 0.0176 (3) | |
O8W | 0.38121 (11) | 1.21836 (19) | 0.03549 (5) | 0.0186 (3) | |
O1A | 0.54894 (10) | 1.41048 (18) | 0.10715 (4) | 0.0173 (2) | |
O3B | 0.98409 (12) | 0.9544 (2) | 0.35413 (5) | 0.0271 (3) | |
O2A | 0.59212 (12) | 1.4668 (2) | 0.35012 (5) | 0.0279 (3) | |
O3A | 0.76001 (13) | 1.3487 (2) | 0.34580 (5) | 0.0322 (3) | |
O2B | 0.81027 (13) | 0.8438 (2) | 0.34857 (5) | 0.0319 (3) | |
N1A | 0.66347 (14) | 1.4087 (2) | 0.32434 (6) | 0.0215 (3) | |
N1B | 0.89076 (14) | 0.8981 (2) | 0.32782 (6) | 0.0208 (3) | |
C5B | 0.96872 (15) | 0.9451 (3) | 0.24792 (7) | 0.0189 (3) | |
C3B | 0.77041 (15) | 0.8380 (3) | 0.24199 (7) | 0.0183 (3) | |
C1B | 0.84845 (14) | 0.8792 (2) | 0.16231 (6) | 0.0153 (3) | |
C1A | 0.57470 (14) | 1.4068 (2) | 0.15859 (6) | 0.0156 (3) | |
C5A | 0.71320 (15) | 1.3422 (3) | 0.23911 (7) | 0.0180 (3) | |
C4B | 0.87655 (15) | 0.8945 (2) | 0.27161 (6) | 0.0169 (3) | |
C4A | 0.63332 (15) | 1.4079 (3) | 0.26817 (6) | 0.0170 (3) | |
C6B | 0.95508 (15) | 0.9358 (3) | 0.19399 (7) | 0.0184 (3) | |
C2B | 0.75680 (15) | 0.8322 (3) | 0.18805 (7) | 0.0176 (3) | |
C3A | 0.52398 (15) | 1.4717 (3) | 0.24375 (7) | 0.0180 (3) | |
C6A | 0.68449 (15) | 1.3429 (3) | 0.18527 (7) | 0.0173 (3) | |
C2A | 0.49498 (15) | 1.4695 (3) | 0.18965 (7) | 0.0175 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Na1 | 0.0185 (3) | 0.0162 (3) | 0.0140 (3) | 0.0005 (3) | 0.0029 (2) | 0.0004 (3) |
Na2 | 0.0167 (4) | 0.0181 (5) | 0.0158 (4) | −0.0002 (4) | 0.0007 (3) | −0.0037 (4) |
Na3 | 0.0171 (4) | 0.0160 (5) | 0.0140 (4) | 0.0005 (4) | 0.0031 (3) | 0.0009 (4) |
O5W | 0.0192 (6) | 0.0209 (7) | 0.0131 (6) | −0.0012 (5) | 0.0005 (4) | 0.0001 (5) |
O4W | 0.0225 (6) | 0.0186 (6) | 0.0152 (6) | −0.0033 (5) | 0.0050 (5) | −0.0018 (5) |
O3W | 0.0188 (6) | 0.0180 (6) | 0.0132 (6) | 0.0017 (5) | 0.0008 (5) | −0.0010 (5) |
O6W | 0.0249 (6) | 0.0192 (6) | 0.0161 (6) | 0.0006 (5) | 0.0043 (5) | 0.0013 (5) |
O7W | 0.0217 (6) | 0.0182 (6) | 0.0142 (6) | −0.0020 (5) | 0.0028 (5) | −0.0010 (5) |
O1W | 0.0237 (7) | 0.0198 (7) | 0.0172 (6) | 0.0027 (5) | 0.0069 (5) | 0.0016 (5) |
O2W | 0.0231 (6) | 0.0190 (6) | 0.0154 (6) | 0.0042 (5) | 0.0018 (5) | 0.0008 (5) |
O1B | 0.0236 (6) | 0.0180 (6) | 0.0109 (5) | 0.0010 (5) | 0.0023 (4) | 0.0006 (5) |
O8W | 0.0210 (6) | 0.0175 (6) | 0.0158 (6) | −0.0004 (5) | −0.0001 (5) | −0.0010 (5) |
O1A | 0.0210 (6) | 0.0192 (6) | 0.0113 (5) | −0.0009 (5) | 0.0022 (4) | −0.0005 (5) |
O3B | 0.0346 (7) | 0.0282 (7) | 0.0150 (6) | −0.0003 (6) | −0.0037 (5) | 0.0001 (5) |
O2A | 0.0378 (8) | 0.0332 (8) | 0.0143 (6) | 0.0039 (6) | 0.0084 (5) | 0.0001 (6) |
O3A | 0.0346 (8) | 0.0428 (9) | 0.0159 (6) | 0.0082 (7) | −0.0036 (5) | −0.0005 (6) |
O2B | 0.0402 (8) | 0.0409 (9) | 0.0164 (6) | −0.0061 (7) | 0.0096 (6) | −0.0003 (6) |
N1A | 0.0298 (8) | 0.0204 (8) | 0.0135 (7) | −0.0012 (6) | 0.0023 (6) | 0.0008 (6) |
N1B | 0.0312 (8) | 0.0179 (7) | 0.0126 (7) | 0.0024 (6) | 0.0021 (6) | 0.0005 (6) |
C5B | 0.0205 (8) | 0.0186 (8) | 0.0157 (8) | 0.0006 (7) | −0.0015 (6) | −0.0005 (7) |
C3B | 0.0223 (8) | 0.0157 (8) | 0.0175 (8) | −0.0009 (7) | 0.0055 (6) | 0.0016 (6) |
C1B | 0.0215 (8) | 0.0111 (7) | 0.0124 (7) | 0.0021 (6) | 0.0013 (6) | 0.0007 (6) |
C1A | 0.0203 (8) | 0.0122 (8) | 0.0137 (7) | −0.0025 (6) | 0.0020 (6) | −0.0001 (6) |
C5A | 0.0205 (8) | 0.0152 (8) | 0.0169 (8) | 0.0012 (6) | 0.0003 (6) | 0.0008 (6) |
C4B | 0.0252 (8) | 0.0138 (8) | 0.0110 (7) | 0.0022 (6) | 0.0013 (6) | 0.0008 (6) |
C4A | 0.0240 (8) | 0.0152 (8) | 0.0114 (7) | −0.0018 (6) | 0.0023 (6) | 0.0006 (6) |
C6B | 0.0192 (8) | 0.0206 (9) | 0.0159 (8) | −0.0001 (7) | 0.0042 (6) | 0.0015 (7) |
C2B | 0.0196 (8) | 0.0159 (8) | 0.0158 (8) | −0.0026 (6) | 0.0001 (6) | −0.0007 (6) |
C3A | 0.0225 (8) | 0.0162 (8) | 0.0164 (8) | −0.0012 (7) | 0.0065 (6) | 0.0005 (6) |
C6A | 0.0193 (8) | 0.0167 (8) | 0.0159 (8) | 0.0012 (6) | 0.0035 (6) | −0.0009 (6) |
C2A | 0.0186 (8) | 0.0171 (8) | 0.0163 (8) | 0.0013 (6) | 0.0023 (6) | 0.0005 (6) |
Na1—O6W | 2.361 (2) | O8W—H22 | 0.81 (3) |
Na1—O4W | 2.4080 (17) | O8W—H21 | 0.79 (3) |
Na1—O3W | 2.424 (3) | O1A—C1A | 1.311 (2) |
Na1—O5W | 2.4355 (17) | O3B—N1B | 1.244 (3) |
Na1—Na3 | 3.5606 (9) | O2A—N1A | 1.240 (2) |
Na1—Na2 | 3.5778 (9) | O3A—N1A | 1.242 (3) |
Na1—H18 | 2.67 (3) | O2B—N1B | 1.239 (2) |
Na2—O8Wi | 2.361 (2) | N1A—C4A | 1.432 (2) |
Na2—O2Wi | 2.5450 (19) | N1B—C4B | 1.436 (2) |
Na2—Na1i | 3.5778 (9) | C5B—C6B | 1.379 (2) |
Na2—H9 | 2.62 (3) | C5B—C4B | 1.395 (3) |
Na3—O1Wii | 2.3096 (15) | C5B—H1 | 0.97 (2) |
Na3—O7Wii | 2.383 (2) | C3B—C2B | 1.378 (2) |
Na3—Na1ii | 3.5606 (9) | C3B—C4B | 1.397 (3) |
O5W—H12 | 0.80 (3) | C3B—H3 | 0.95 (2) |
O5W—H11 | 0.86 (3) | C1B—C2B | 1.416 (3) |
O4W—H23 | 0.91 (3) | C1B—C6B | 1.423 (3) |
O4W—H24 | 0.83 (3) | C1A—C2A | 1.420 (3) |
O3W—H9 | 0.84 (3) | C1A—C6A | 1.421 (3) |
O3W—H10 | 0.85 (3) | C5A—C6A | 1.373 (3) |
O6W—H15 | 0.86 (3) | C5A—C4A | 1.393 (3) |
O6W—H18 | 0.83 (3) | C5A—H5 | 0.97 (2) |
O7W—H13 | 0.82 (3) | C4A—C3A | 1.399 (3) |
O7W—H17 | 0.84 (3) | C6B—H2 | 0.94 (2) |
O1W—H14 | 0.86 (3) | C2B—H4 | 0.96 (2) |
O1W—H19 | 0.81 (3) | C3A—C2A | 1.380 (3) |
O2W—H16 | 0.86 (3) | C3A—H7 | 0.95 (2) |
O2W—H20 | 0.82 (3) | C6A—H6 | 0.93 (2) |
O1B—C1B | 1.311 (2) | C2A—H8 | 0.93 (2) |
O7W—Na1—H18 | 87.2 (6) | H15—O6W—H18 | 105 (3) |
O4W—Na1—H18 | 73.2 (6) | Na3—O7W—H13 | 103.5 (17) |
O3W—Na1—H18 | 154.1 (6) | Na1—O7W—H13 | 105.1 (17) |
O2W—Na1—H18 | 112.1 (6) | Na3—O7W—H17 | 129.2 (18) |
O5W—Na1—H18 | 105.9 (6) | Na1—O7W—H17 | 117.9 (19) |
Na3—Na1—H18 | 86.4 (6) | H13—O7W—H17 | 103 (2) |
Na2—Na1—H18 | 156.2 (6) | Na3—O1W—H14 | 111.0 (18) |
O3W—Na2—O3Wi | 180.00 (5) | Na3—O1W—H19 | 112 (2) |
O3Wi—Na2—O8Wi | 90.69 (5) | H14—O1W—H19 | 110 (3) |
O3Wi—Na2—O8W | 89.31 (5) | Na1—O2W—H16 | 124.1 (16) |
O8Wi—Na2—O8W | 180.00 (7) | Na2—O2W—H16 | 128.5 (16) |
O8Wi—Na2—O2Wi | 86.03 (9) | Na1—O2W—H20 | 105 (2) |
O8W—Na2—O2Wi | 93.97 (9) | Na2—O2W—H20 | 103 (2) |
O3Wi—Na2—O2W | 96.67 (7) | H16—O2W—H20 | 102 (3) |
O8Wi—Na2—O2W | 93.97 (9) | Na2—O8W—H22 | 104 (2) |
O8W—Na2—O2W | 86.03 (9) | Na2—O8W—H21 | 109 (2) |
O2Wi—Na2—O2W | 180.00 (4) | H22—O8W—H21 | 109 (3) |
O2W—Na2—Na1i | 137.14 (9) | O2A—N1A—O3A | 121.93 (15) |
O8Wi—Na2—Na1 | 101.15 (6) | O2A—N1A—C4A | 119.15 (18) |
O2Wi—Na2—Na1 | 137.14 (9) | O3A—N1A—C4A | 118.9 (2) |
Na1i—Na2—Na1 | 180.0 | O2B—N1B—O3B | 122.15 (15) |
O3Wi—Na2—H9 | 161.8 (6) | O2B—N1B—C4B | 119.06 (19) |
O8Wi—Na2—H9 | 71.1 (6) | O3B—N1B—C4B | 118.8 (2) |
O8W—Na2—H9 | 108.9 (6) | C6B—C5B—C4B | 119.1 (2) |
O2Wi—Na2—H9 | 93.9 (6) | C6B—C5B—H1 | 119.2 (12) |
O2W—Na2—H9 | 86.1 (6) | C4B—C5B—H1 | 121.8 (12) |
Na1i—Na2—H9 | 129.0 (6) | C2B—C3B—C4B | 119.0 (2) |
Na1—Na2—H9 | 51.0 (6) | C2B—C3B—H3 | 119.8 (13) |
O1Wii—Na3—O1W | 180.00 (6) | C4B—C3B—H3 | 121.2 (13) |
O1Wii—Na3—O7W | 88.98 (7) | O1B—C1B—C2B | 120.74 (19) |
O1Wii—Na3—O7Wii | 91.02 (7) | O1B—C1B—C6B | 121.5 (2) |
O1W—Na3—O7Wii | 88.98 (7) | C2B—C1B—C6B | 117.75 (15) |
O7W—Na3—O7Wii | 180.00 (7) | O1A—C1A—C2A | 121.40 (18) |
O1Wii—Na3—O5W | 90.34 (8) | O1A—C1A—C6A | 121.0 (2) |
O7W—Na3—O5W | 81.98 (10) | C2A—C1A—C6A | 117.59 (15) |
O7Wii—Na3—O5W | 98.02 (10) | C6A—C5A—C4A | 119.20 (18) |
O1Wii—Na3—O5Wii | 89.66 (8) | C6A—C5A—H5 | 120.0 (12) |
O1W—Na3—O5Wii | 90.34 (8) | C4A—C5A—H5 | 120.6 (12) |
O7W—Na3—O5Wii | 98.02 (10) | C5B—C4B—C3B | 121.64 (15) |
O7Wii—Na3—O5Wii | 81.98 (10) | C5B—C4B—N1B | 119.57 (19) |
O5W—Na3—O5Wii | 180.00 (7) | C3B—C4B—N1B | 118.8 (2) |
O1Wii—Na3—Na1 | 102.34 (8) | C5A—C4A—C3A | 121.50 (16) |
O1Wii—Na3—Na1ii | 77.66 (8) | C5A—C4A—N1A | 119.27 (18) |
O1W—Na3—Na1ii | 102.34 (8) | C3A—C4A—N1A | 119.2 (2) |
Na1—Na3—Na1ii | 180.0 | C5B—C6B—C1B | 121.2 (2) |
Na3—O5W—H12 | 113.7 (18) | C5B—C6B—H2 | 118.8 (14) |
Na1—O5W—H12 | 109 (2) | C1B—C6B—H2 | 120.0 (14) |
Na3—O5W—H11 | 128.7 (18) | C3B—C2B—C1B | 121.40 (19) |
Na1—O5W—H11 | 103.0 (18) | C3B—C2B—H4 | 119.0 (12) |
H12—O5W—H11 | 105 (2) | C1B—C2B—H4 | 119.6 (12) |
Na1—O4W—H23 | 108.4 (18) | C2A—C3A—C4A | 119.1 (2) |
Na1—O4W—H24 | 133 (2) | C2A—C3A—H7 | 121.3 (12) |
H23—O4W—H24 | 102 (3) | C4A—C3A—H7 | 119.5 (12) |
Na2—O3W—H9 | 103.5 (17) | C5A—C6A—C1A | 121.5 (2) |
Na1—O3W—H9 | 108.2 (17) | C5A—C6A—H6 | 119.7 (13) |
Na2—O3W—H10 | 126.8 (18) | C1A—C6A—H6 | 118.8 (13) |
Na1—O3W—H10 | 107.1 (17) | C3A—C2A—C1A | 121.15 (18) |
H9—O3W—H10 | 111 (2) | C3A—C2A—H8 | 120.9 (13) |
Na1—O6W—H15 | 134.4 (19) | C1A—C2A—H8 | 118.0 (13) |
Na1—O6W—H18 | 102.9 (19) | ||
C6B—C5B—C4B—C3B | −1.1 (3) | C4B—C5B—C6B—C1B | 1.2 (3) |
C6B—C5B—C4B—N1B | 178.18 (16) | O1B—C1B—C6B—C5B | 178.43 (16) |
C2B—C3B—C4B—C5B | 0.0 (3) | C2B—C1B—C6B—C5B | −0.2 (3) |
C2B—C3B—C4B—N1B | −179.28 (16) | C4B—C3B—C2B—C1B | 1.0 (3) |
O2B—N1B—C4B—C5B | −176.49 (17) | O1B—C1B—C2B—C3B | −179.56 (16) |
O3B—N1B—C4B—C5B | 3.0 (2) | C6B—C1B—C2B—C3B | −0.9 (3) |
O2B—N1B—C4B—C3B | 2.8 (2) | C5A—C4A—C3A—C2A | −0.1 (3) |
O3B—N1B—C4B—C3B | −177.71 (16) | N1A—C4A—C3A—C2A | −179.59 (16) |
C6A—C5A—C4A—C3A | 1.0 (3) | C4A—C5A—C6A—C1A | −0.8 (3) |
C6A—C5A—C4A—N1A | −179.49 (16) | O1A—C1A—C6A—C5A | 178.65 (16) |
O2A—N1A—C4A—C5A | −179.82 (16) | C2A—C1A—C6A—C5A | −0.3 (3) |
O3A—N1A—C4A—C5A | −0.7 (3) | C4A—C3A—C2A—C1A | −1.0 (3) |
O2A—N1A—C4A—C3A | −0.3 (3) | O1A—C1A—C2A—C3A | −177.71 (16) |
O3A—N1A—C4A—C3A | 178.78 (17) | C6A—C1A—C2A—C3A | 1.2 (3) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) −x, −y+2, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
O3W—H9···O1Ai | 0.84 (3) | 2.00 (3) | 2.828 (2) | 166 (3) |
O3W—H10···O1Bi | 0.85 (3) | 1.93 (3) | 2.765 (2) | 168 (2) |
O5W—H11···O8W | 0.86 (3) | 1.92 (3) | 2.769 (2) | 170 (3) |
O5W—H12···O3Aiii | 0.80 (3) | 2.12 (3) | 2.916 (2) | 171 (3) |
O7W—H13···O1Bi | 0.82 (3) | 1.97 (3) | 2.781 (2) | 167 (2) |
O1W—H14···O6W | 0.86 (3) | 1.93 (3) | 2.763 (2) | 164 (2) |
O6W—H15···O2Biii | 0.86 (3) | 2.11 (3) | 2.924 (2) | 158 (3) |
O2W—H16···O1Aiv | 0.86 (3) | 2.00 (3) | 2.857 (2) | 176 (3) |
O7W—H17···O3Bv | 0.85 (3) | 2.05 (3) | 2.891 (2) | 170 (2) |
O6W—H18···O1Wvi | 0.83 (3) | 1.96 (3) | 2.778 (2) | 166 (3) |
O1W—H19···O1Bvii | 0.81 (3) | 2.01 (3) | 2.753 (2) | 153 (3) |
O2W—H20···O2Aiii | 0.82 (3) | 2.10 (3) | 2.908 (2) | 170 (3) |
O8W—H21···O1A | 0.79 (3) | 2.01 (3) | 2.781 (2) | 164 (3) |
O8W—H22···O4Wviii | 0.81 (3) | 1.99 (3) | 2.791 (2) | 171 (3) |
O4W—H23···O1Ai | 0.91 (3) | 1.85 (3) | 2.744 (2) | 171 (2) |
O4W—H24···O1Bix | 0.83 (3) | 2.04 (3) | 2.856 (2) | 168 (3) |
Symmetry codes: (i) −x+1, −y+2, −z; (iii) −x+1, y−1/2, −z+1/2; (iv) x, y−1, z; (v) x−1, −y+3/2, z−1/2; (vi) −x, −y+1, −z; (vii) x−1, y, z; (viii) x, y+1, z; (ix) −x+1, −y+1, −z. |
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