Tetra­aqua­{1-[(1H-1,2,3-benzotriazol-1-yl)meth­yl]-1H-1,2,4-triazole}sulfato­cadmium dihydrate

In the title complex, [Cd(SO₄)(C₉H₈N₆)(H₂O)₄]·2H₂O, the Cd^II ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth­yl]-1H-1,2,4-triazole ligand and by five O atoms from four water mol­ecules and one monodentate sulfate anion in a distorted octa­hedral geometry. The sulfate tetra­hedron is rotationally disordered over two positions in a 0.651 (12):0.349 (12) ratio. In the crystal, adjacent mol­ecules are linked through O—H...O and O—H...N hydrogen bonds into a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.025
• wR factor = 0.057
• Data-to-parameter ratio = 13.3

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S1
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2W    ..  S1      ..       2.89 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H5W    ..  S1      ..       3.01 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H9W    ..  S1      ..       2.92 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12W   ..  S1      ..       2.95 Ang.
PLAT481_ALERT_4_C Long D...A H-Bond Reported O7     ..  S1      ..       3.86 Ang.
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          1
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         14
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          9
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.03000 Deg.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................         12 Perc.
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          2
            O5  -CD1 -N1  -C2    -14.00  3.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7
            O5  -CD1 -N1  -C1    166.00  3.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20
            O7  -CD1 -O1  -S1    133.40  0.70   1.555   1.555   1.555   1.555
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         77
              O2   -S1   -O2'     1.555   1.555   1.555             20.70 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         83
              O3'  -S1   -O3      1.555   1.555   1.555             35.50 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         90
              O4   -S1   -O4'     1.555   1.555   1.555             37.40 Deg.
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2
              H2 O
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  13 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
  13 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

---

S1. Comment

Numerous supramolecular complexes based on triazolyl or benzotriazolyl ligands which have abundant N-donor sites have been synthesized. These show a variety of discrete or infinite frameworks of one-, two-, and three-dimensional motifs (Meng et al., 2009; Yang et al., 2011). In order to further explore frameworks with new structures, we used 1H-1,2,3-benzotriazol-1-yl)methyl]-1H-1,2,4-triazole to react with CdSO₄ at room temperature and obtained the title complex [Cd(SO₄) (C₉H₈N₆) (H₂O)₄] (H₂O)₂, which is reported here. As shown in Fig. 1, the Cd^II ion is located in a distorted octahedral coordination environment and is coordinated to five oxygen atoms from four water molecules and one monodentate sulfate anion and one nitrogen atom from the 1H-1,2,3-benzotriazol-1-yl)methyl]-1H-1,2,4-triazole ligand. Atoms O1, O6, O7, O8 and Cd1 are nearly co-planar (the mean deviation from the plane is 0.0473 Å), O5 and N1 atoms are located in the apical positions. The SO₄ tetrahedron is rotationally disordered about its S—O axis passing though O1 and S1 atoms. Intramolecular O—H···O hydrogen bonds stabilize the molecular configuration and O—H···O, O—H···N hydrogen bonds between adjacent molecules consolidate the crystal packing (Fig. 2).

Related literature

For background to complexes based on triazolyl or benzotriazolyl ligands, see: Meng et al. (2009); Yang et al. (2011).

S2. Experimental

The ligand 1H-1,2,3-benzotriazol-1-yl)methyl]-1H-1,2,4-triazole (0.1 mmol) in methanol (4 ml) was added dropwise to an aqueous solution (3 ml) of cadmium sulfate (0.1 mmol). The resulting solution was allowed to stand at room temperature. After three weeks colourless crystals of good quality were obtained from the filtrate and dried in air.

S3. Refinement

The disordered sulfate anion has been modelled by splitting it into two parts (O2, O3, O4 and O2', O3', O4'), the site occupation factors of which refined in a ratio of 0.651 (12):0.349 (12). H atoms are positioned geometrically and refined as riding atoms, with C-H = 0.93 Å (aromatic), 0.97 Å (CH₂) and O-H = 0.85 Å, and with U_iso(H) = 1.2 U_eq(C-H) or 1.5 U_eq(O-H).

Computing details

Data collection: CrystalClear (Rigaku/MSC, 2006); cell refinement: CrystalClear (Rigaku/MSC, 2006); data reduction: CrystalClear (Rigaku/MSC, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures

	Fig. 1. View of the title complex. Displacement ellipsoids are displayed at the 30% probability level. Only one orientation of the disordered SO4^2- tetrahedron is shown.
	Fig. 2. View of hydrogen bonds in the title complex. Hydrogen bonds are indicated by dashed lines.

Tetraaqua{1-[(1H-1,2,3-benzotriazol-1-yl)methyl]-1H- 1,2,4-triazole}sulfatocadmium dihydrate

Crystal data

[Cd(SO4)(C9H8N6)(H2O)4]·2H2O	Z = 2
Mr = 516.77	F(000) = 520
Triclinic, P1	Dx = 1.861 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.7154 (15) Å	Cell parameters from 3156 reflections
b = 8.0667 (16) Å	θ = 2.5–27.9°
c = 16.369 (3) Å	µ = 1.36 mm^−1
α = 100.12 (3)°	T = 293 K
β = 91.64 (3)°	Prism, colourless
γ = 112.38 (3)°	0.19 × 0.17 × 0.14 mm
V = 922.3 (3) Å^3

Data collection

Rigaku Saturn CCD diffractometer	3608 independent reflections
Radiation source: fine-focus sealed tube	3361 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
Detector resolution: 28.6 pixels mm^-1	θmax = 26.0°, θmin = 2.5°
ω scans	h = −9→9
Absorption correction: multi-scan (REQAB; Jacobson, 1998)	k = −9→9
Tmin = 0.782, Tmax = 0.832	l = −19→20
8812 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.057	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0278P)^2 + 0.3915P] where P = (Fo^2 + 2Fc^2)/3
3608 reflections	(Δ/σ)max = 0.001
272 parameters	Δρmax = 0.56 e Å^−3
0 restraints	Δρmin = −0.32 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	−0.08817 (2)	0.82498 (2)	0.629897 (11)	0.02758 (7)
N1	0.0196 (3)	0.6456 (3)	0.69209 (13)	0.0317 (5)
N2	0.0601 (3)	0.4169 (3)	0.73914 (14)	0.0350 (5)
N3	0.2076 (3)	0.5783 (3)	0.76785 (12)	0.0291 (4)
N4	0.3177 (3)	0.5906 (3)	0.90746 (13)	0.0326 (5)
N5	0.3149 (4)	0.7462 (3)	0.95407 (15)	0.0458 (6)
N6	0.2707 (4)	0.7145 (4)	1.02726 (15)	0.0490 (6)
O1	0.2166 (2)	0.9862 (2)	0.60171 (11)	0.0379 (4)
O2	0.3964 (14)	1.1563 (16)	0.7348 (7)	0.0486 (17)	0.651 (12)
O3	0.3456 (6)	1.3130 (5)	0.6316 (4)	0.0443 (13)	0.651 (12)
O4	0.5488 (4)	1.1527 (6)	0.6098 (3)	0.0417 (15)	0.651 (12)
O2'	0.345 (2)	1.183 (3)	0.7336 (12)	0.049 (3)	0.349 (12)
O3'	0.438 (2)	1.2932 (10)	0.6056 (5)	0.071 (4)	0.349 (12)
O4'	0.5348 (11)	1.0724 (17)	0.6482 (7)	0.078 (4)	0.349 (12)
O5	−0.1905 (3)	1.0094 (3)	0.56985 (11)	0.0386 (4)
H1W	−0.2870	1.0265	0.5864	0.058*
H2W	−0.1868	1.0155	0.5186	0.058*
O6	−0.0542 (3)	1.0205 (3)	0.75212 (11)	0.0434 (5)
H3W	−0.1547	1.0216	0.7718	0.065*
H4W	0.0211	1.1271	0.7482	0.065*
O7	−0.4009 (2)	0.6650 (3)	0.64632 (13)	0.0440 (5)
H5W	−0.4523	0.5516	0.6469	0.066*
H6W	−0.4706	0.7003	0.6187	0.066*
O8	−0.1160 (3)	0.6613 (3)	0.49667 (11)	0.0438 (5)
H7W	−0.1616	0.7013	0.4604	0.066*
H8W	−0.1814	0.5479	0.4928	0.066*
O9	−0.3463 (3)	0.2982 (3)	0.46744 (13)	0.0448 (5)
H9W	−0.4038	0.2670	0.5090	0.067*
H10W	−0.3156	0.2099	0.4472	0.067*
O10	0.6339 (3)	0.0317 (3)	0.81643 (12)	0.0507 (5)
H11W	0.6575	0.1056	0.8631	0.076*
H12W	0.5847	0.0689	0.7802	0.076*
C1	−0.0485 (4)	0.4643 (3)	0.69349 (16)	0.0334 (6)
H1A	−0.1625	0.3808	0.6645	0.040*
C2	0.1805 (4)	0.7115 (3)	0.73996 (16)	0.0351 (6)
H2A	0.2630	0.8340	0.7523	0.042*
C3	0.3661 (3)	0.5908 (4)	0.82319 (15)	0.0337 (6)
H3A	0.4006	0.4879	0.8038	0.040*
H3B	0.4740	0.7023	0.8218	0.040*
C4	0.2737 (3)	0.4545 (4)	0.95223 (15)	0.0310 (5)
C5	0.2629 (4)	0.2757 (4)	0.93464 (18)	0.0397 (6)
H5A	0.2844	0.2226	0.8828	0.048*
C6	0.2185 (4)	0.1827 (4)	0.9985 (2)	0.0536 (8)
H6A	0.2099	0.0626	0.9898	0.064*
C7	0.1853 (4)	0.2624 (5)	1.0768 (2)	0.0590 (9)
H7A	0.1538	0.1932	1.1180	0.071*
C8	0.1983 (4)	0.4385 (6)	1.09375 (19)	0.0569 (9)
H8A	0.1778	0.4914	1.1458	0.068*
C9	0.2439 (4)	0.5364 (4)	1.02929 (16)	0.0398 (6)
S1	0.38047 (8)	1.14858 (8)	0.64711 (4)	0.02752 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02582 (10)	0.02909 (11)	0.02891 (11)	0.01048 (8)	0.00083 (7)	0.00959 (7)
N1	0.0320 (11)	0.0299 (11)	0.0327 (12)	0.0096 (9)	−0.0026 (9)	0.0116 (9)
N2	0.0355 (12)	0.0249 (11)	0.0421 (13)	0.0093 (9)	−0.0025 (10)	0.0070 (9)
N3	0.0284 (11)	0.0295 (11)	0.0292 (11)	0.0104 (9)	−0.0007 (9)	0.0081 (9)
N4	0.0379 (12)	0.0340 (12)	0.0274 (11)	0.0173 (10)	−0.0031 (9)	0.0037 (9)
N5	0.0579 (15)	0.0407 (14)	0.0426 (14)	0.0280 (12)	−0.0038 (12)	−0.0004 (11)
N6	0.0556 (15)	0.0610 (17)	0.0357 (14)	0.0349 (13)	−0.0019 (11)	−0.0035 (12)
O1	0.0281 (9)	0.0364 (10)	0.0360 (10)	0.0002 (8)	0.0014 (8)	0.0029 (8)
O2	0.052 (4)	0.061 (4)	0.030 (2)	0.019 (3)	−0.002 (3)	0.011 (2)
O3	0.050 (2)	0.0294 (17)	0.054 (3)	0.0158 (16)	−0.0026 (18)	0.0101 (17)
O4	0.0226 (15)	0.046 (2)	0.051 (3)	0.0101 (14)	0.0063 (14)	0.0032 (17)
O2'	0.051 (9)	0.055 (7)	0.027 (4)	0.014 (5)	0.002 (5)	−0.005 (4)
O3'	0.119 (10)	0.027 (4)	0.045 (4)	0.003 (5)	0.019 (5)	0.011 (3)
O4'	0.057 (5)	0.118 (8)	0.097 (7)	0.067 (5)	0.031 (5)	0.044 (7)
O5	0.0441 (11)	0.0479 (12)	0.0365 (10)	0.0281 (9)	0.0057 (8)	0.0174 (9)
O6	0.0446 (11)	0.0376 (11)	0.0372 (11)	0.0065 (9)	0.0068 (9)	0.0023 (8)
O7	0.0288 (10)	0.0359 (11)	0.0651 (13)	0.0060 (8)	0.0016 (9)	0.0205 (10)
O8	0.0536 (12)	0.0360 (11)	0.0327 (10)	0.0095 (9)	−0.0013 (9)	0.0029 (8)
O9	0.0456 (11)	0.0347 (10)	0.0569 (13)	0.0171 (9)	0.0098 (10)	0.0124 (9)
O10	0.0591 (13)	0.0506 (13)	0.0394 (11)	0.0218 (11)	0.0020 (10)	0.0013 (10)
C1	0.0322 (13)	0.0281 (13)	0.0366 (14)	0.0092 (11)	−0.0034 (11)	0.0058 (11)
C2	0.0347 (14)	0.0276 (13)	0.0388 (15)	0.0058 (11)	−0.0059 (11)	0.0123 (11)
C3	0.0294 (13)	0.0456 (16)	0.0292 (13)	0.0164 (12)	−0.0010 (11)	0.0119 (12)
C4	0.0257 (12)	0.0395 (15)	0.0285 (13)	0.0136 (11)	−0.0036 (10)	0.0078 (11)
C5	0.0399 (15)	0.0398 (15)	0.0390 (15)	0.0169 (13)	−0.0044 (12)	0.0056 (12)
C6	0.0485 (18)	0.0426 (18)	0.067 (2)	0.0112 (15)	−0.0058 (16)	0.0220 (16)
C7	0.0457 (18)	0.081 (3)	0.053 (2)	0.0164 (18)	0.0062 (15)	0.0389 (19)
C8	0.0487 (18)	0.099 (3)	0.0331 (16)	0.0346 (19)	0.0138 (14)	0.0239 (17)
C9	0.0332 (14)	0.0583 (19)	0.0291 (14)	0.0214 (14)	0.0001 (11)	0.0048 (13)
S1	0.0238 (3)	0.0256 (3)	0.0280 (3)	0.0054 (2)	0.0010 (2)	0.0029 (2)

Geometric parameters (Å, º)

Cd1—O6	2.259 (2)	O5—H2W	0.8498
Cd1—O5	2.2733 (18)	O6—H3W	0.8501
Cd1—N1	2.282 (2)	O6—H4W	0.8500
Cd1—O8	2.300 (2)	O7—H5W	0.8500
Cd1—O7	2.3123 (19)	O7—H6W	0.8499
Cd1—O1	2.3190 (19)	O8—H7W	0.8500
N1—C2	1.317 (3)	O8—H8W	0.8500
N1—C1	1.358 (3)	O9—H9W	0.8464
N2—C1	1.309 (3)	O9—H10W	0.8508
N2—N3	1.356 (3)	O10—H11W	0.8499
N3—C2	1.322 (3)	O10—H12W	0.8500
N3—C3	1.462 (3)	C1—H1A	0.9300
N4—N5	1.357 (3)	C2—H2A	0.9300
N4—C4	1.368 (3)	C3—H3A	0.9700
N4—C3	1.440 (3)	C3—H3B	0.9700
N5—N6	1.297 (3)	C4—C9	1.385 (4)
N6—C9	1.378 (4)	C4—C5	1.390 (4)
O1—S1	1.4865 (19)	C5—C6	1.369 (4)
O2—S1	1.425 (11)	C5—H5A	0.9300
O3—S1	1.510 (3)	C6—C7	1.405 (5)
O4—S1	1.442 (3)	C6—H6A	0.9300
O2'—S1	1.45 (2)	C7—C8	1.362 (5)
O3'—S1	1.386 (7)	C7—H7A	0.9300
O4'—S1	1.535 (8)	C8—C9	1.401 (4)
O5—H1W	0.8500	C8—H8A	0.9300
O6—Cd1—O5	86.64 (7)	N3—C2—H2A	125.0
O6—Cd1—N1	92.34 (8)	N4—C3—N3	110.7 (2)
O5—Cd1—N1	178.69 (7)	N4—C3—H3A	109.5
O6—Cd1—O8	171.79 (7)	N3—C3—H3A	109.5
O5—Cd1—O8	86.05 (7)	N4—C3—H3B	109.5
N1—Cd1—O8	94.91 (8)	N3—C3—H3B	109.5
O6—Cd1—O7	90.40 (8)	H3A—C3—H3B	108.1
O5—Cd1—O7	86.24 (7)	N4—C4—C9	103.5 (2)
N1—Cd1—O7	94.59 (7)	N4—C4—C5	133.5 (2)
O8—Cd1—O7	92.85 (8)	C9—C4—C5	123.0 (3)
O6—Cd1—O1	92.83 (8)	C6—C5—C4	115.7 (3)
O5—Cd1—O1	90.09 (7)	C6—C5—H5A	122.2
N1—Cd1—O1	89.14 (7)	C4—C5—H5A	122.2
O8—Cd1—O1	83.45 (8)	C5—C6—C7	122.2 (3)
O7—Cd1—O1	174.97 (7)	C5—C6—H6A	118.9
C2—N1—C1	103.1 (2)	C7—C6—H6A	118.9
C2—N1—Cd1	122.73 (17)	C8—C7—C6	121.7 (3)
C1—N1—Cd1	134.18 (17)	C8—C7—H7A	119.2
C1—N2—N3	102.4 (2)	C6—C7—H7A	119.2
C2—N3—N2	110.2 (2)	C7—C8—C9	117.1 (3)
C2—N3—C3	128.2 (2)	C7—C8—H8A	121.5
N2—N3—C3	121.6 (2)	C9—C8—H8A	121.5
N5—N4—C4	111.0 (2)	N6—C9—C4	108.7 (2)
N5—N4—C3	118.8 (2)	N6—C9—C8	130.9 (3)
C4—N4—C3	130.2 (2)	C4—C9—C8	120.4 (3)
N6—N5—N4	107.9 (2)	O3'—S1—O2	128.0 (6)
N5—N6—C9	109.0 (2)	O3'—S1—O4	72.3 (6)
S1—O1—Cd1	135.01 (11)	O2—S1—O4	112.9 (3)
Cd1—O5—H1W	118.7	O3'—S1—O2'	118.7 (9)
Cd1—O5—H2W	124.1	O2—S1—O2'	20.7 (6)
H1W—O5—H2W	108.5	O4—S1—O2'	131.2 (6)
Cd1—O6—H3W	116.9	O3'—S1—O1	113.4 (4)
Cd1—O6—H4W	109.1	O2—S1—O1	112.7 (5)
H3W—O6—H4W	111.7	O4—S1—O1	109.03 (15)
Cd1—O7—H5W	126.0	O2'—S1—O1	108.1 (8)
Cd1—O7—H6W	109.7	O3'—S1—O3	35.5 (6)
H5W—O7—H6W	112.3	O2—S1—O3	108.7 (4)
Cd1—O8—H7W	112.7	O4—S1—O3	107.5 (2)
Cd1—O8—H8W	111.9	O2'—S1—O3	91.6 (7)
H7W—O8—H8W	109.5	O1—S1—O3	105.62 (16)
H9W—O9—H10W	105.1	O3'—S1—O4'	108.7 (6)
H11W—O10—H12W	109.9	O2—S1—O4'	83.7 (4)
N2—C1—N1	114.3 (2)	O4—S1—O4'	37.4 (4)
N2—C1—H1A	122.9	O2'—S1—O4'	104.4 (6)
N1—C1—H1A	122.9	O1—S1—O4'	101.8 (4)
N1—C2—N3	110.0 (2)	O3—S1—O4'	142.0 (5)
N1—C2—H2A	125.0
O6—Cd1—N1—C2	−52.6 (2)	N5—N4—C3—N3	−76.9 (3)
O5—Cd1—N1—C2	−14 (3)	C4—N4—C3—N3	104.2 (3)
O8—Cd1—N1—C2	123.5 (2)	C2—N3—C3—N4	99.9 (3)
O7—Cd1—N1—C2	−143.2 (2)	N2—N3—C3—N4	−78.5 (3)
O1—Cd1—N1—C2	40.2 (2)	N5—N4—C4—C9	−0.1 (3)
O6—Cd1—N1—C1	126.7 (2)	C3—N4—C4—C9	178.9 (2)
O5—Cd1—N1—C1	166 (3)	N5—N4—C4—C5	−177.7 (3)
O8—Cd1—N1—C1	−57.2 (2)	C3—N4—C4—C5	1.2 (5)
O7—Cd1—N1—C1	36.1 (2)	N4—C4—C5—C6	178.0 (3)
O1—Cd1—N1—C1	−140.6 (2)	C9—C4—C5—C6	0.7 (4)
C1—N2—N3—C2	0.9 (3)	C4—C5—C6—C7	0.2 (4)
C1—N2—N3—C3	179.5 (2)	C5—C6—C7—C8	−0.9 (5)
C4—N4—N5—N6	0.0 (3)	C6—C7—C8—C9	0.8 (5)
C3—N4—N5—N6	−179.1 (2)	N5—N6—C9—C4	−0.1 (3)
N4—N5—N6—C9	0.0 (3)	N5—N6—C9—C8	178.7 (3)
O6—Cd1—O1—S1	3.69 (17)	N4—C4—C9—N6	0.1 (3)
O5—Cd1—O1—S1	90.33 (17)	C5—C4—C9—N6	178.1 (2)
N1—Cd1—O1—S1	−88.62 (17)	N4—C4—C9—C8	−178.8 (2)
O8—Cd1—O1—S1	176.35 (17)	C5—C4—C9—C8	−0.8 (4)
O7—Cd1—O1—S1	133.4 (7)	C7—C8—C9—N6	−178.6 (3)
N3—N2—C1—N1	−0.7 (3)	C7—C8—C9—C4	0.1 (4)
C2—N1—C1—N2	0.3 (3)	Cd1—O1—S1—O3'	−118.8 (8)
Cd1—N1—C1—N2	−179.11 (17)	Cd1—O1—S1—O2	36.6 (4)
C1—N1—C2—N3	0.3 (3)	Cd1—O1—S1—O4	162.8 (3)
Cd1—N1—C2—N3	179.79 (15)	Cd1—O1—S1—O2'	15.0 (7)
N2—N3—C2—N1	−0.8 (3)	Cd1—O1—S1—O3	−82.0 (3)
C3—N3—C2—N1	−179.3 (2)	Cd1—O1—S1—O4'	124.6 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8W···O9	0.85	1.89	2.732 (3)	170
O6—H4W···O2′	0.85	2.39	2.905 (19)	119
O5—H1W···O4^i	0.85	1.91	2.719 (4)	157
O5—H1W···O4′^i	0.85	1.84	2.672 (7)	166
O5—H2W···O1^ii	0.85	1.97	2.817 (3)	172
O5—H2W···S1^ii	0.85	2.89	3.616 (2)	145
O8—H7W···O3^ii	0.85	2.00	2.795 (4)	156
O8—H7W···O3′^ii	0.85	2.38	3.127 (15)	147
O6—H3W···O10^iii	0.85	1.83	2.680 (3)	178
O6—H4W···N2^iv	0.85	2.27	3.025 (3)	148
O7—H5W···O3^v	0.85	1.93	2.730 (4)	157
O7—H5W···S1^v	0.85	3.01	3.856 (2)	178
O9—H9W···O4^v	0.85	2.00	2.795 (6)	155
O9—H9W···S1^v	0.85	2.92	3.770 (2)	177
O7—H5W···O3′^v	0.85	1.91	2.720 (8)	159
O9—H9W···O3′^v	0.85	2.06	2.844 (14)	155
O7—H6W···O9^vi	0.85	1.97	2.791 (3)	161
O9—H10W···O1^vii	0.85	2.06	2.906 (3)	175
O9—H10W···S1^vii	0.85	2.88	3.667 (2)	155
O9—H10W···O4′^vii	0.85	2.48	3.030 (11)	123
O10—H11W···N6^viii	0.85	2.01	2.861 (3)	177
O10—H12W···O2^ix	0.85	2.02	2.809 (8)	155
O10—H12W···S1^ix	0.85	2.95	3.796 (2)	173
O10—H12W···O4′^ix	0.85	2.19	2.944 (14)	148
O10—H12W···O2′^ix	0.85	2.51	3.280 (16)	151

Symmetry codes: (i) x−1, y, z; (ii) −x, −y+2, −z+1; (iii) x−1, y+1, z; (iv) x, y+1, z; (v) x−1, y−1, z; (vi) −x−1, −y+1, −z+1; (vii) −x, −y+1, −z+1; (viii) −x+1, −y+1, −z+2; (ix) x, y−1, z.