# Diaqua­bis(malato-κ2O1,O2)copper(II)

### Supporting information

<table align="center" border="0" cellspacing="0" width="90%"><tr><td class="supicons" width="50"><a href="//scripts.iucr.org/cgi-bin/sendcif?dn2151sup1"><img alt="cif" border="0" class="supicon" src="https://journals.iucr.org//../logos/filetypeicons/ciflogo.gif"/></a></td><td><p>Crystallographic Information File (CIF)  <font size="2"><a href="https://doi.org/10.1107/S1600536807014754/dn2151sup1.cif" title="Open URL link">https://doi.org/10.1107/S1600536807014754/dn2151sup1.cif</a></font> <br/>Contains datablocks I, global</p></td></tr><tr><td class="supicons" width="50"><a href="https://scripts.iucr.org/cgi-bin/sendsupfiles?cnor=dn2151&amp;file=dn2151Isup2.hkl&amp;mime=text/plain"><img alt="hkl" border="0" class="supicon" src="https://journals.iucr.org//../logos/filetypeicons/hkllogo.gif"/></a></td><td><p>Structure factor file (CIF format)  <font size="2"><a href="https://doi.org/10.1107/S1600536807014754/dn2151Isup2.hkl" title="Open URL link">https://doi.org/10.1107/S1600536807014754/dn2151Isup2.hkl</a></font> <br/>Contains datablock I</p></td></tr></table>

CCDC reference: 647183

### Key indicators

- Single-crystal X-ray study

- T = 293 K

- Mean (C-C) = 0.002 Å

- R factor = 0.022

- wR factor = 0.060

- Data-to-parameter ratio = 12.7

### checkCIF/PLATON results

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: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Bruker, 1998).

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<tr><td class="tabledata" width="50%">[Cu(C<sub>6</sub>H<sub>5</sub>O<sub>5</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]</td><td class="tabledata" width="50%"><i>F</i>(000) = 374</td></tr><tr><td class="tabledata" width="50%"><i>M</i><i><sub>r</sub></i> = 365.73</td><td class="tabledata" width="50%"><i>D</i><sub>x</sub> = 1.915 Mg m<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td class="tabledata" width="50%">Monoclinic, <i>P</i>2<sub>1</sub>/<i>c</i></td><td class="tabledata" width="50%">Mo <i>K</i><span style="font-family:Times">α</span> radiation, <span style="font-family:Times">λ</span> = 0.71073 Å</td></tr><tr><td class="tabledata" width="50%">Hall symbol:  -P 2ybc</td><td class="tabledata" width="50%">Cell parameters from 3281 reflections</td></tr><tr><td class="tabledata" width="50%"><i>a</i> = 8.4762 (5) Å</td><td class="tabledata" width="50%"><span style="font-family:Times">θ</span> = 2.5–26.0°</td></tr><tr><td class="tabledata" width="50%"><i>b</i> = 7.4377 (4) Å</td><td class="tabledata" width="50%">µ = 1.79 mm<span style="font-family:Times"><sup>−</sup></span><sup>1</sup></td></tr><tr><td class="tabledata" width="50%"><i>c</i> = 10.3117 (6) Å</td><td class="tabledata" width="50%"><i>T</i> = 293 K</td></tr><tr><td class="tabledata" width="50%"><span style="font-family:Times">β</span> = 102.680 (1)°</td><td class="tabledata" width="50%">Block, blue</td></tr><tr><td class="tabledata" width="50%"><i>V</i> = 634.23 (6)  Å<sup>3</sup></td><td class="tabledata" width="50%">0.25 × 0.18 × 0.15 mm</td></tr><tr><td class="tabledata" width="50%"><i>Z</i> = 2</td><td class="tabledata" width="50%"></td></tr></table>

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<tr><td class="tabledata" width="50%">Bruker SMART CCD area-detector <br/>diffractometer</td><td class="tabledata" width="50%">1243 independent reflections</td></tr><tr><td class="tabledata" width="50%">Radiation source: fine-focus sealed tube</td><td class="tabledata" width="50%">1075 reflections with <i>I</i> &gt; 2<span style="font-family:Times">σ</span>(<i>I</i>)</td></tr><tr><td class="tabledata" width="50%">Graphite monochromator</td><td class="tabledata" width="50%"><i>R</i><sub>int</sub> = 0.016</td></tr><tr><td class="tabledata" width="50%"><span style="font-family:Times">φ</span> and <span style="font-family:Times">ω</span> scans</td><td class="tabledata" width="50%"><span style="font-family:Times">θ</span><sub>max</sub> = 26.0°, <span style="font-family:Times">θ</span><sub>min</sub> = 2.5°</td></tr><tr><td class="tabledata" width="50%">Absorption correction: multi-scan <br/>(SADABS; Sheldrick, 1996)</td><td class="tabledata" width="50%"><i>h</i> = <span style="font-family:Times">−</span>10<span style="font-family:Times">→</span>5</td></tr><tr><td class="tabledata" width="50%"><i>T</i><sub>min</sub> = 0.663, <i>T</i><sub>max</sub> = 0.775</td><td class="tabledata" width="50%"><i>k</i> = <span style="font-family:Times">−</span>8<span style="font-family:Times">→</span>9</td></tr><tr><td class="tabledata" width="50%">3281 measured reflections</td><td class="tabledata" width="50%"><i>l</i> = <span style="font-family:Times">−</span>12<span style="font-family:Times">→</span>12</td></tr></table>

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<tr><td class="tabledata" width="50%">Refinement on <i>F</i><sup>2</sup></td><td class="tabledata" width="50%">Primary atom site location: structure-invariant direct methods</td></tr><tr><td class="tabledata" width="50%">Least-squares matrix: full</td><td class="tabledata" width="50%">Secondary atom site location: difference Fourier map</td></tr><tr><td class="tabledata" width="50%"><i>R</i>[<i>F</i><sup>2</sup> &gt; 2<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>)] = 0.022</td><td class="tabledata" width="50%">Hydrogen site location: inferred from neighbouring sites</td></tr><tr><td class="tabledata" width="50%"><i>wR</i>(<i>F</i><sup>2</sup>) = 0.060</td><td class="tabledata" width="50%">H-atom parameters constrained</td></tr><tr><td class="tabledata" width="50%"><i>S</i> = 1.04</td><td class="tabledata" width="50%"> <i>w</i> = 1/[<span style="font-family:Times">σ</span><sup>2</sup>(<i>F</i><sub>o</sub><sup>2</sup>) + (0.0352<i>P</i>)<sup>2</sup> + 0.179<i>P</i>]  <br/>where <i>P</i> = (<i>F</i><sub>o</sub><sup>2</sup> + 2<i>F</i><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td class="tabledata" width="50%">1243 reflections</td><td class="tabledata" width="50%">(Δ/<span style="font-family:Times">σ</span>)<sub>max</sub> &lt; 0.001</td></tr><tr><td class="tabledata" width="50%">98 parameters</td><td class="tabledata" width="50%">Δ<span style="font-family:Times">ρ</span><sub>max</sub> = 0.27 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr><tr><td class="tabledata" width="50%">4 restraints</td><td class="tabledata" width="50%">Δ<span style="font-family:Times">ρ</span><sub>min</sub> = <span style="font-family:Times">−</span>0.21 e Å<span style="font-family:Times"><sup>−</sup></span><sup>3</sup></td></tr></table>

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<tr><td class="tabledata"><p><b>Geometry</b>. 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.</p></td></tr>
<tr><td class="tabledata"><p><b>Refinement</b>. Refinement of <i>F</i><sup>2</sup> against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i><sup>2</sup>, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i><sup>2</sup>. The threshold expression of <i>F</i><sup>2</sup> &gt;
<span style="font-family:Times">σ</span>(<i>F</i><sup>2</sup>) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i><sup>2</sup> are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.</p></td></tr></table>

<table class="tabledata" style="table-layout:fixed" summary="" width="100%"><tr><td class="tabledata"> </td><td class="tabledata"><i>x</i></td><td class="tabledata"><i>y</i></td><td class="tabledata"><i>z</i></td><td class="tabledata"><i>U</i><sub>iso</sub>*/<i>U</i><sub>eq</sub></td><td class="tabledata"></td></tr><tr><td class="tabledata">C1</td><td class="tabledata">0.6316 (2)</td><td class="tabledata">0.8161 (2)</td><td class="tabledata">0.44474 (17)</td><td class="tabledata">0.0257 (4)</td><td class="tabledata"></td></tr><tr><td class="tabledata">C2</td><td class="tabledata">0.7027 (2)</td><td class="tabledata">0.8000 (2)</td><td class="tabledata">0.59459 (17)</td><td class="tabledata">0.0262 (4)</td><td class="tabledata"></td></tr><tr><td class="tabledata">H2</td><td class="tabledata">0.6549</td><td class="tabledata">0.8916</td><td class="tabledata">0.6425</td><td class="tabledata">0.031*</td><td class="tabledata"></td></tr><tr><td class="tabledata">C3</td><td class="tabledata">0.8843 (2)</td><td class="tabledata">0.8233 (3)</td><td class="tabledata">0.62315 (18)</td><td class="tabledata">0.0318 (4)</td><td class="tabledata"></td></tr><tr><td class="tabledata">H3A</td><td class="tabledata">0.9315</td><td class="tabledata">0.7210</td><td class="tabledata">0.5872</td><td class="tabledata">0.038*</td><td class="tabledata"></td></tr><tr><td class="tabledata">H3B</td><td class="tabledata">0.9096</td><td class="tabledata">0.9300</td><td class="tabledata">0.5776</td><td class="tabledata">0.038*</td><td class="tabledata"></td></tr><tr><td class="tabledata">C4</td><td class="tabledata">0.9608 (2)</td><td class="tabledata">0.8400 (2)</td><td class="tabledata">0.76907 (18)</td><td class="tabledata">0.0286 (4)</td><td class="tabledata"></td></tr><tr><td class="tabledata">Cu1</td><td class="tabledata">0.5000</td><td class="tabledata">0.5000</td><td class="tabledata">0.5000</td><td class="tabledata">0.02659 (12)</td><td class="tabledata"></td></tr><tr><td class="tabledata">O1</td><td class="tabledata">0.66150 (16)</td><td class="tabledata">0.62419 (17)</td><td class="tabledata">0.63397 (11)</td><td class="tabledata">0.0282 (3)</td><td class="tabledata"></td></tr><tr><td class="tabledata">H1</td><td class="tabledata">0.6599</td><td class="tabledata">0.6115</td><td class="tabledata">0.7140</td><td class="tabledata">0.042*</td><td class="tabledata"></td></tr><tr><td class="tabledata">O2</td><td class="tabledata">0.67008 (19)</td><td class="tabledata">0.94835 (18)</td><td class="tabledata">0.38459 (13)</td><td class="tabledata">0.0369 (3)</td><td class="tabledata"></td></tr><tr><td class="tabledata">O3</td><td class="tabledata">0.53759 (15)</td><td class="tabledata">0.69405 (17)</td><td class="tabledata">0.38880 (11)</td><td class="tabledata">0.0297 (3)</td><td class="tabledata"></td></tr><tr><td class="tabledata">O4</td><td class="tabledata">0.89459 (17)</td><td class="tabledata">0.9002 (2)</td><td class="tabledata">0.85141 (13)</td><td class="tabledata">0.0402 (4)</td><td class="tabledata"></td></tr><tr><td class="tabledata">O5</td><td class="tabledata">1.11194 (17)</td><td class="tabledata">0.7845 (2)</td><td class="tabledata">0.79593 (14)</td><td class="tabledata">0.0456 (4)</td><td class="tabledata"></td></tr><tr><td class="tabledata">H5</td><td class="tabledata">1.1505</td><td class="tabledata">0.7959</td><td class="tabledata">0.8757</td><td class="tabledata">0.068*</td><td class="tabledata"></td></tr><tr><td class="tabledata">O1W</td><td class="tabledata">0.27165 (16)</td><td class="tabledata">0.68362 (18)</td><td class="tabledata">0.55055 (13)</td><td class="tabledata">0.0346 (3)</td><td class="tabledata"></td></tr><tr><td class="tabledata">H1W</td><td class="tabledata">0.2896</td><td class="tabledata">0.7859</td><td class="tabledata">0.5833</td><td class="tabledata">0.052*</td><td class="tabledata"></td></tr><tr><td class="tabledata">H2W</td><td class="tabledata">0.2236</td><td class="tabledata">0.6168</td><td class="tabledata">0.5939</td><td class="tabledata">0.052*</td><td class="tabledata"></td></tr></table>

<table class="tabledata" style="table-layout:fixed" summary="" width="100%"><tr><td class="tabledata"> </td><td class="tabledata"><i>U</i><sup>11</sup></td><td class="tabledata"><i>U</i><sup>22</sup></td><td class="tabledata"><i>U</i><sup>33</sup></td><td class="tabledata"><i>U</i><sup>12</sup></td><td class="tabledata"><i>U</i><sup>13</sup></td><td class="tabledata"><i>U</i><sup>23</sup></td></tr><tr><td class="tabledata">C1</td><td class="tabledata">0.0291 (9)</td><td class="tabledata">0.0281 (9)</td><td class="tabledata">0.0201 (8)</td><td class="tabledata">0.0018 (8)</td><td class="tabledata">0.0057 (7)</td><td class="tabledata">0.0012 (7)</td></tr><tr><td class="tabledata">C2</td><td class="tabledata">0.0321 (10)</td><td class="tabledata">0.0262 (9)</td><td class="tabledata">0.0196 (8)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0025 (8)</td><td class="tabledata">0.0044 (7)</td><td class="tabledata">0.0002 (7)</td></tr><tr><td class="tabledata">C3</td><td class="tabledata">0.0328 (10)</td><td class="tabledata">0.0397 (11)</td><td class="tabledata">0.0230 (9)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0049 (9)</td><td class="tabledata">0.0064 (8)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0013 (8)</td></tr><tr><td class="tabledata">C4</td><td class="tabledata">0.0323 (10)</td><td class="tabledata">0.0268 (10)</td><td class="tabledata">0.0261 (9)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0065 (8)</td><td class="tabledata">0.0051 (8)</td><td class="tabledata">0.0002 (7)</td></tr><tr><td class="tabledata">Cu1</td><td class="tabledata">0.03044 (19)</td><td class="tabledata">0.03069 (19)</td><td class="tabledata">0.01640 (17)</td><td class="tabledata"><span style="font-family:Times">−</span>0.00926 (13)</td><td class="tabledata">0.00025 (12)</td><td class="tabledata">0.00258 (12)</td></tr><tr><td class="tabledata">O1</td><td class="tabledata">0.0381 (7)</td><td class="tabledata">0.0298 (6)</td><td class="tabledata">0.0148 (6)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0090 (6)</td><td class="tabledata">0.0020 (5)</td><td class="tabledata">0.0021 (5)</td></tr><tr><td class="tabledata">O2</td><td class="tabledata">0.0588 (9)</td><td class="tabledata">0.0287 (7)</td><td class="tabledata">0.0214 (7)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0084 (7)</td><td class="tabledata">0.0046 (6)</td><td class="tabledata">0.0036 (5)</td></tr><tr><td class="tabledata">O3</td><td class="tabledata">0.0343 (7)</td><td class="tabledata">0.0350 (7)</td><td class="tabledata">0.0170 (6)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0083 (6)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0003 (5)</td><td class="tabledata">0.0031 (5)</td></tr><tr><td class="tabledata">O4</td><td class="tabledata">0.0390 (8)</td><td class="tabledata">0.0545 (10)</td><td class="tabledata">0.0274 (7)</td><td class="tabledata">0.0056 (7)</td><td class="tabledata">0.0081 (6)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0012 (6)</td></tr><tr><td class="tabledata">O5</td><td class="tabledata">0.0354 (8)</td><td class="tabledata">0.0630 (10)</td><td class="tabledata">0.0348 (8)</td><td class="tabledata">0.0048 (7)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0002 (6)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0141 (8)</td></tr><tr><td class="tabledata">O1W</td><td class="tabledata">0.0368 (8)</td><td class="tabledata">0.0337 (7)</td><td class="tabledata">0.0349 (7)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0043 (6)</td><td class="tabledata">0.0109 (6)</td><td class="tabledata"><span style="font-family:Times">−</span>0.0041 (6)</td></tr></table>

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<tr><td class="tabledata" width="30%">C1—O2</td><td class="tabledata" width="20%">1.244 (2)</td><td class="tabledata" width="30%">C4—O5</td><td class="tabledata" width="20%">1.316 (2)</td></tr><tr><td class="tabledata" width="30%">C1—O3</td><td class="tabledata" width="20%">1.261 (2)</td><td class="tabledata" width="30%">Cu1—O3<sup>i</sup></td><td class="tabledata" width="20%">1.9130 (12)</td></tr><tr><td class="tabledata" width="30%">C1—C2</td><td class="tabledata" width="20%">1.535 (2)</td><td class="tabledata" width="30%">Cu1—O3</td><td class="tabledata" width="20%">1.9130 (12)</td></tr><tr><td class="tabledata" width="30%">C2—O1</td><td class="tabledata" width="20%">1.435 (2)</td><td class="tabledata" width="30%">Cu1—O1</td><td class="tabledata" width="20%">1.9507 (12)</td></tr><tr><td class="tabledata" width="30%">C2—C3</td><td class="tabledata" width="20%">1.512 (3)</td><td class="tabledata" width="30%">Cu1—O1<sup>i</sup></td><td class="tabledata" width="20%">1.9507 (12)</td></tr><tr><td class="tabledata" width="30%">C2—H2</td><td class="tabledata" width="20%">0.9800</td><td class="tabledata" width="30%">Cu1—O1W</td><td class="tabledata" width="20%">2.5152 (13)</td></tr><tr><td class="tabledata" width="30%">C3—C4</td><td class="tabledata" width="20%">1.507 (3)</td><td class="tabledata" width="30%">O1—H1</td><td class="tabledata" width="20%">0.8334</td></tr><tr><td class="tabledata" width="30%">C3—H3A</td><td class="tabledata" width="20%">0.9700</td><td class="tabledata" width="30%">O5—H5</td><td class="tabledata" width="20%">0.8200</td></tr><tr><td class="tabledata" width="30%">C3—H3B</td><td class="tabledata" width="20%">0.9700</td><td class="tabledata" width="30%">O1W—H1W</td><td class="tabledata" width="20%">0.8330</td></tr><tr><td class="tabledata" width="30%">C4—O4</td><td class="tabledata" width="20%">1.203 (2)</td><td class="tabledata" width="30%">O1W—H2W</td><td class="tabledata" width="20%">0.8325</td></tr><tr><td class="tabledata" width="25%"></td><td class="tabledata" width="25%"></td><td class="tabledata" width="25%"></td><td class="tabledata" width="25%"></td></tr><tr><td class="tabledata" width="30%">O2—C1—O3</td><td class="tabledata" width="20%">123.35 (16)</td><td class="tabledata" width="30%">O4—C4—O5</td><td class="tabledata" width="20%">123.51 (18)</td></tr><tr><td class="tabledata" width="30%">O2—C1—C2</td><td class="tabledata" width="20%">118.40 (16)</td><td class="tabledata" width="30%">O4—C4—C3</td><td class="tabledata" width="20%">124.77 (18)</td></tr><tr><td class="tabledata" width="30%">O3—C1—C2</td><td class="tabledata" width="20%">118.25 (15)</td><td class="tabledata" width="30%">O5—C4—C3</td><td class="tabledata" width="20%">111.70 (16)</td></tr><tr><td class="tabledata" width="30%">O1—C2—C3</td><td class="tabledata" width="20%">110.49 (15)</td><td class="tabledata" width="30%">O3<sup>i</sup>—Cu1—O3</td><td class="tabledata" width="20%">180.0</td></tr><tr><td class="tabledata" width="30%">O1—C2—C1</td><td class="tabledata" width="20%">106.85 (14)</td><td class="tabledata" width="30%">O3<sup>i</sup>—Cu1—O1</td><td class="tabledata" width="20%">96.66 (5)</td></tr><tr><td class="tabledata" width="30%">C3—C2—C1</td><td class="tabledata" width="20%">110.20 (14)</td><td class="tabledata" width="30%">O3—Cu1—O1</td><td class="tabledata" width="20%">83.34 (5)</td></tr><tr><td class="tabledata" width="30%">O1—C2—H2</td><td class="tabledata" width="20%">109.8</td><td class="tabledata" width="30%">O3<sup>i</sup>—Cu1—O1<sup>i</sup></td><td class="tabledata" width="20%">83.34 (5)</td></tr><tr><td class="tabledata" width="30%">C3—C2—H2</td><td class="tabledata" width="20%">109.8</td><td class="tabledata" width="30%">O3—Cu1—O1<sup>i</sup></td><td class="tabledata" width="20%">96.66 (5)</td></tr><tr><td class="tabledata" width="30%">C1—C2—H2</td><td class="tabledata" width="20%">109.8</td><td class="tabledata" width="30%">O1—Cu1—O1<sup>i</sup></td><td class="tabledata" width="20%">180.0</td></tr><tr><td class="tabledata" width="30%">C4—C3—C2</td><td class="tabledata" width="20%">113.61 (15)</td><td class="tabledata" width="30%">C2—O1—Cu1</td><td class="tabledata" width="20%">114.06 (10)</td></tr><tr><td class="tabledata" width="30%">C4—C3—H3A</td><td class="tabledata" width="20%">108.8</td><td class="tabledata" width="30%">C2—O1—H1</td><td class="tabledata" width="20%">116.2</td></tr><tr><td class="tabledata" width="30%">C2—C3—H3A</td><td class="tabledata" width="20%">108.8</td><td class="tabledata" width="30%">Cu1—O1—H1</td><td class="tabledata" width="20%">119.1</td></tr><tr><td class="tabledata" width="30%">C4—C3—H3B</td><td class="tabledata" width="20%">108.8</td><td class="tabledata" width="30%">C1—O3—Cu1</td><td class="tabledata" width="20%">116.14 (11)</td></tr><tr><td class="tabledata" width="30%">C2—C3—H3B</td><td class="tabledata" width="20%">108.8</td><td class="tabledata" width="30%">C4—O5—H5</td><td class="tabledata" width="20%">109.5</td></tr><tr><td class="tabledata" width="30%">H3A—C3—H3B</td><td class="tabledata" width="20%">107.7</td><td class="tabledata" width="30%">H1W—O1W—H2W</td><td class="tabledata" width="20%">113.3</td></tr></table>

<table class="noborder" style="table-layout:fixed" width="100%"><tr><td class="tabledata">Symmetry code:  (i) <span style="font-family:Times">−</span><i>x</i>+1, <span style="font-family:Times">−</span><i>y</i>+1, <span style="font-family:Times">−</span><i>z</i>+1.</td></tr></table>

<table class="tabledata" style="table-layout:fixed" summary="" width="100%">
<colgroup span="5">
<col width="40%"/>
<col width="15%"/>
<col width="15%"/>
<col width="15%"/>
<col width="15%"/>
</colgroup>
<tr><td class="tabledata" width="40%"><i>D</i>—H···<i>A</i></td><td class="tabledata" width="15%"><i>D</i>—H</td><td class="tabledata" width="15%">H···<i>A</i></td><td class="tabledata" width="15%"><i>D</i>···<i>A</i></td><td class="tabledata" width="15%"><i>D</i>—H···<i>A</i></td></tr><tr><td class="tabledata" width="40%">O1—H1···O2<sup>ii</sup></td><td class="tabledata" width="15%">0.83</td><td class="tabledata" width="15%">1.80</td><td class="tabledata" width="15%">2.6254 (17)</td><td class="tabledata" width="15%">171</td></tr><tr><td class="tabledata" width="40%">O5—H5···O1<i>W</i><sup>iii</sup></td><td class="tabledata" width="15%">0.82</td><td class="tabledata" width="15%">1.88</td><td class="tabledata" width="15%">2.6874 (19)</td><td class="tabledata" width="15%">171</td></tr><tr><td class="tabledata" width="40%">O1<i>W</i>—H1<i>W</i>···O2<sup>iv</sup></td><td class="tabledata" width="15%">0.83</td><td class="tabledata" width="15%">2.02</td><td class="tabledata" width="15%">2.8353 (19)</td><td class="tabledata" width="15%">166</td></tr><tr><td class="tabledata" width="40%">O1<i>W</i>—H2<i>W</i>···O4<sup>v</sup></td><td class="tabledata" width="15%">0.83</td><td class="tabledata" width="15%">2.04</td><td class="tabledata" width="15%">2.842 (2)</td><td class="tabledata" width="15%">161</td></tr></table>

<table class="noborder" style="table-layout:fixed" width="100%"><tr><td class="tabledata">Symmetry codes:  (ii) <i>x</i>, <span style="font-family:Times">−</span><i>y</i>+3/2, <i>z</i>+1/2; (iii) <i>x</i>+1, <span style="font-family:Times">−</span><i>y</i>+3/2, <i>z</i>+1/2; (iv) <span style="font-family:Times">−</span><i>x</i>+1, <span style="font-family:Times">−</span><i>y</i>+2, <span style="font-family:Times">−</span><i>z</i>+1; (v) <span style="font-family:Times">−</span><i>x</i>+1, <i>y</i><span style="font-family:Times">−</span>1/2, <span style="font-family:Times">−</span><i>z</i>+3/2.</td></tr></table>