Triaqua­bis(4-formyl­benzoato-κ²O,O′)cadmium(II) trihydrate

The title complex, [Cd(C₈H₅O₃)₂(H₂O)₃]·3H₂O, is a neutral mononuclear mol­ecule consisting of a Cd^II atom chelated by two 4-formyl­benzoate ligands and coordinated by three water mol­ecules in a penta­gonal–bipyramidal geometry. A three-dimensional hydrogen-bonded supra­molecular network is formed by inter­molecular hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.022
• wR factor = 0.055
• Data-to-parameter ratio = 15.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O2      ..      10.91 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O4      ..      10.65 su

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O1      ..       6.77 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O1W     ..       6.28 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O5      ..       8.87 su
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              H2 O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4
              H2 O

Alert level G
PLAT794_ALERT_5_G Check Predicted Bond Valency for Cd1         (2)       2.06
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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S1. Comment

In our previous work, we have reported the structure of cadmium and 4-FBAH (Deng et al., 2006) which crystallizes as a 3.5-hydrate. We have synthesized a trihydrated compound by a modified reaction of Cd(Ac)₂, KSCN and 4-FBAH in aqueous solution. The compound has cadmium in a pentagonal bipyramidal geometry, and a three-dimensional supramolecular network is formed by intermolecular hydrogen bonds.

Related literature

For the 3.5-hydrated cadmium bis(4-formylbenzoate), see Deng et al. (2006).

S2. Experimental

Cadmium(II) diacetate dihydrate (2.66 g, 10 mmol) was added to an aqueous solution of 4-formylbenzoic acid (3.00 g, 20 mmol) and KSCN (0.972 g 10 mmol). Sodium hydroxide (0.1 M) was added dropwise until the solution registered a pH of 5. Colorless single crystals separated from the filtered solution after several days. CH&N analysis. Calc. for C₁₆H₂₂O₁₂Cd: C 37.05, H 4.27. Found: C 37.01, H 4.24.

S3. Refinement

Carbon-bound H atoms were placed in calculated positions, with C—H = 0.93 and U_iso(H) = 1.2U_eq(C), and were included in the refinement in the riding model approximation. The H atoms of water molecules were located in difference Fourier maps and refined with the O—H and H···H distance restraints to 0.85 (1) and 1.39 (1) Å, and with U_iso(H) = 1.5U_eq(O).

Computing details

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures

Fig. 1. Molecular structure of the title compound with 30% probability ellipsoid for the non-H atoms. Dashed lines indicate O—H···O hydrogen bonds.

Triaquabis(4-formylbenzoato-κ²O,O')cadmium(II) trihydrate

Crystal data

[Cd(C8H5O3)2(H2O)3]·3H2O	F(000) = 1048
Mr = 518.74	Dx = 1.705 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 16828 reflections
a = 7.4463 (15) Å	θ = 3.1–27.4°
b = 8.8000 (18) Å	µ = 1.14 mm^−1
c = 30.843 (6) Å	T = 295 K
β = 90.01 (3)°	Prism, colourless
V = 2021.1 (7) Å^3	0.26 × 0.18 × 0.15 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	4607 independent reflections
Radiation source: fine-focus sealed tube	4152 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
Detector resolution: 10.000 pixels mm^-1	θmax = 27.4°, θmin = 3.1°
ω scans	h = −9→9
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −11→11
Tmin = 0.756, Tmax = 0.847	l = −39→40
19107 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)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.055	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0242P)^2 + 0.9488P] where P = (Fo^2 + 2Fc^2)/3
4607 reflections	(Δ/σ)max = 0.001
298 parameters	Δρmax = 0.48 e Å^−3
18 restraints	Δρmin = −0.29 e Å^−3

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

	x	y	z	Uiso*/Ueq
Cd1	0.263224 (17)	0.725332 (16)	0.517000 (4)	0.03039 (5)
O1W	−0.03102 (19)	0.78382 (17)	0.49757 (5)	0.0388 (3)
H1W1	−0.073 (3)	0.705 (2)	0.4862 (7)	0.058*
H1W2	−0.081 (3)	0.802 (3)	0.5216 (5)	0.058*
O2W	0.2803 (2)	0.97992 (18)	0.54073 (6)	0.0499 (4)
H2W1	0.3798 (18)	1.027 (3)	0.5416 (9)	0.075*
H2W2	0.196 (2)	1.040 (3)	0.5338 (9)	0.075*
O3W	0.5507 (2)	0.68768 (19)	0.53728 (7)	0.0564 (4)
H3W1	0.612 (4)	0.755 (2)	0.5493 (10)	0.085*
H3W2	0.592 (4)	0.6008 (14)	0.5416 (10)	0.085*
O4W	−0.2789 (3)	0.8267 (3)	0.65703 (7)	0.0744 (5)
H4W1	−0.3929 (14)	0.830 (5)	0.6563 (12)	0.112*
H4W2	−0.240 (4)	0.888 (4)	0.6762 (10)	0.112*
O5W	0.3438 (3)	0.8194 (2)	0.65344 (6)	0.0657 (5)
H5W1	0.302 (5)	0.787 (4)	0.6774 (5)	0.099*
H5W2	0.285 (4)	0.781 (4)	0.6326 (6)	0.099*
O6W	−0.2097 (3)	0.8899 (2)	0.57049 (6)	0.0552 (4)
H6W1	−0.253 (4)	0.9780 (18)	0.5661 (8)	0.083*
H6W2	−0.210 (4)	0.872 (3)	0.5976 (4)	0.083*
O1	0.32583 (18)	0.59974 (16)	0.45209 (4)	0.0354 (3)
O2	0.3881 (2)	0.84348 (16)	0.45107 (4)	0.0396 (3)
O3	0.7110 (3)	0.7666 (2)	0.23713 (5)	0.0665 (5)
O4	0.1637 (2)	0.46839 (17)	0.54343 (4)	0.0418 (3)
O5	0.1573 (2)	0.66985 (18)	0.58521 (4)	0.0449 (3)
O6	−0.1723 (2)	0.0469 (2)	0.72296 (5)	0.0607 (5)
C1	0.3860 (2)	0.7147 (2)	0.43293 (5)	0.0292 (3)
C2	0.4561 (2)	0.7004 (2)	0.38740 (5)	0.0278 (3)
C3	0.4630 (3)	0.5598 (2)	0.36709 (6)	0.0333 (4)
H3	0.4240	0.4732	0.3816	0.040*
C4	0.5283 (3)	0.5489 (2)	0.32510 (6)	0.0373 (4)
H4	0.5334	0.4547	0.3115	0.045*
C5	0.5860 (2)	0.6777 (2)	0.30336 (6)	0.0336 (4)
C6	0.5786 (3)	0.8186 (2)	0.32360 (6)	0.0367 (4)
H6	0.6163	0.9052	0.3089	0.044*
C7	0.5153 (3)	0.8297 (2)	0.36550 (6)	0.0347 (4)
H7	0.5120	0.9238	0.3792	0.042*
C8	0.6590 (3)	0.6623 (3)	0.25904 (6)	0.0446 (5)
H8	0.6653	0.5651	0.2473	0.053*
C9	0.1296 (2)	0.5302 (2)	0.57915 (6)	0.0330 (4)
C10	0.0552 (2)	0.4376 (2)	0.61615 (5)	0.0306 (4)
C11	−0.0033 (3)	0.5105 (2)	0.65354 (6)	0.0384 (4)
H11	0.0016	0.6159	0.6554	0.046*
C12	−0.0688 (3)	0.4261 (3)	0.68795 (6)	0.0408 (4)
H12	−0.1073	0.4749	0.7130	0.049*
C13	−0.0772 (3)	0.2695 (2)	0.68519 (6)	0.0364 (4)
C14	−0.0189 (3)	0.1959 (2)	0.64772 (6)	0.0381 (4)
H14	−0.0243	0.0906	0.6458	0.046*
C15	0.0469 (3)	0.2805 (2)	0.61348 (6)	0.0358 (4)
H15	0.0859	0.2316	0.5885	0.043*
C16	−0.1499 (3)	0.1825 (3)	0.72217 (7)	0.0475 (5)
H16	−0.1811	0.2368	0.7469	0.057*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03483 (8)	0.03249 (8)	0.02384 (7)	0.00035 (5)	0.00560 (5)	0.00137 (5)
O1W	0.0394 (7)	0.0410 (8)	0.0359 (7)	−0.0008 (6)	0.0019 (6)	−0.0026 (6)
O2W	0.0543 (9)	0.0393 (9)	0.0561 (9)	0.0009 (7)	−0.0032 (8)	−0.0114 (7)
O3W	0.0466 (9)	0.0358 (9)	0.0867 (13)	0.0053 (7)	−0.0167 (9)	−0.0019 (9)
O4W	0.0944 (15)	0.0565 (12)	0.0721 (13)	0.0091 (11)	0.0054 (12)	−0.0022 (10)
O5W	0.0982 (15)	0.0554 (11)	0.0436 (9)	−0.0277 (10)	0.0078 (10)	−0.0036 (8)
O6W	0.0691 (10)	0.0429 (9)	0.0538 (9)	0.0151 (8)	−0.0035 (9)	−0.0092 (8)
O1	0.0432 (7)	0.0343 (7)	0.0287 (6)	−0.0009 (6)	0.0101 (5)	0.0035 (5)
O2	0.0582 (8)	0.0304 (7)	0.0301 (6)	0.0026 (6)	0.0105 (6)	−0.0026 (5)
O3	0.0960 (14)	0.0697 (12)	0.0339 (8)	−0.0040 (10)	0.0233 (9)	0.0072 (8)
O4	0.0528 (8)	0.0460 (8)	0.0264 (6)	−0.0096 (7)	0.0108 (6)	−0.0003 (6)
O5	0.0649 (9)	0.0385 (8)	0.0314 (7)	−0.0077 (7)	0.0072 (7)	0.0036 (6)
O6	0.0742 (11)	0.0645 (12)	0.0435 (9)	−0.0132 (9)	0.0052 (8)	0.0197 (8)
C1	0.0314 (8)	0.0321 (9)	0.0243 (8)	0.0039 (7)	0.0034 (7)	0.0012 (7)
C2	0.0281 (8)	0.0310 (10)	0.0243 (8)	0.0028 (7)	0.0018 (6)	0.0016 (6)
C3	0.0419 (10)	0.0291 (9)	0.0289 (8)	−0.0018 (8)	0.0050 (7)	0.0007 (7)
C4	0.0477 (11)	0.0336 (10)	0.0304 (9)	0.0022 (8)	0.0057 (8)	−0.0051 (7)
C5	0.0346 (9)	0.0418 (10)	0.0246 (8)	0.0027 (8)	0.0040 (7)	0.0006 (7)
C6	0.0458 (10)	0.0346 (10)	0.0298 (9)	−0.0024 (8)	0.0080 (8)	0.0059 (7)
C7	0.0450 (10)	0.0284 (9)	0.0307 (9)	0.0005 (8)	0.0064 (8)	−0.0002 (7)
C8	0.0493 (11)	0.0558 (13)	0.0286 (9)	0.0017 (10)	0.0070 (8)	−0.0047 (9)
C9	0.0309 (8)	0.0404 (11)	0.0276 (8)	−0.0026 (7)	0.0014 (7)	0.0055 (7)
C10	0.0276 (8)	0.0400 (10)	0.0242 (8)	−0.0013 (7)	0.0020 (7)	0.0037 (7)
C11	0.0414 (10)	0.0388 (11)	0.0350 (9)	0.0000 (8)	0.0089 (8)	−0.0007 (8)
C12	0.0425 (10)	0.0508 (13)	0.0290 (9)	0.0010 (9)	0.0096 (8)	−0.0021 (8)
C13	0.0314 (9)	0.0510 (12)	0.0269 (9)	−0.0014 (8)	0.0028 (7)	0.0068 (8)
C14	0.0454 (11)	0.0373 (11)	0.0317 (9)	−0.0031 (8)	0.0037 (8)	0.0049 (8)
C15	0.0419 (10)	0.0397 (10)	0.0258 (8)	−0.0012 (8)	0.0064 (8)	0.0011 (7)
C16	0.0470 (12)	0.0648 (16)	0.0307 (10)	−0.0043 (11)	0.0060 (9)	0.0115 (10)

Geometric parameters (Å, º)

Cd1—O3W	2.2546 (16)	C1—C2	1.503 (2)
Cd1—O5	2.2995 (15)	C2—C3	1.388 (3)
Cd1—O1W	2.3290 (15)	C2—C7	1.394 (3)
Cd1—O1	2.3339 (13)	C3—C4	1.387 (2)
Cd1—O2W	2.3603 (16)	C3—H3	0.9300
Cd1—O2	2.4659 (15)	C4—C5	1.386 (3)
Cd1—O4	2.5153 (15)	C4—H4	0.9300
Cd1—C1	2.7514 (18)	C5—C6	1.389 (3)
Cd1—C9	2.7591 (19)	C5—C8	1.477 (3)
O1W—H1W1	0.838 (19)	C6—C7	1.379 (3)
O1W—H1W2	0.843 (9)	C6—H6	0.9300
O2W—H2W1	0.850 (10)	C7—H7	0.9300
O2W—H2W2	0.846 (10)	C8—H8	0.9300
O3W—H3W1	0.84 (3)	C9—C10	1.508 (2)
O3W—H3W2	0.834 (10)	C10—C15	1.386 (3)
O4W—H4W1	0.849 (10)	C10—C11	1.390 (3)
O4W—H4W2	0.85 (3)	C11—C12	1.384 (3)
O5W—H5W1	0.849 (10)	C11—H11	0.9300
O5W—H5W2	0.847 (10)	C12—C13	1.382 (3)
O6W—H6W1	0.852 (10)	C12—H12	0.9300
O6W—H6W2	0.850 (9)	C13—C14	1.394 (3)
O1—C1	1.255 (2)	C13—C16	1.477 (3)
O2—C1	1.264 (2)	C14—C15	1.382 (3)
O3—C8	1.204 (3)	C14—H14	0.9300
O4—C9	1.255 (2)	C15—H15	0.9300
O5—C9	1.260 (3)	C16—H16	0.9300
O6—C16	1.205 (3)
O3W—Cd1—O5	92.34 (7)	O1—C1—C2	119.79 (16)
O3W—Cd1—O1W	175.58 (6)	O2—C1—C2	118.97 (16)
O5—Cd1—O1W	87.68 (6)	O1—C1—Cd1	57.62 (9)
O3W—Cd1—O1	88.77 (7)	O2—C1—Cd1	63.65 (9)
O5—Cd1—O1	138.84 (5)	C2—C1—Cd1	177.00 (13)
O1W—Cd1—O1	94.13 (6)	C3—C2—C7	119.79 (16)
O3W—Cd1—O2W	90.13 (6)	C3—C2—C1	120.59 (16)
O5—Cd1—O2W	86.35 (6)	C7—C2—C1	119.62 (16)
O1W—Cd1—O2W	85.45 (6)	C4—C3—C2	119.76 (18)
O1—Cd1—O2W	134.81 (6)	C4—C3—H3	120.1
O3W—Cd1—O2	86.14 (7)	C2—C3—H3	120.1
O5—Cd1—O2	166.77 (5)	C5—C4—C3	120.25 (18)
O1W—Cd1—O2	92.84 (6)	C5—C4—H4	119.9
O1—Cd1—O2	54.33 (5)	C3—C4—H4	119.9
O2W—Cd1—O2	80.51 (6)	C4—C5—C6	120.03 (17)
O3W—Cd1—O4	93.31 (6)	C4—C5—C8	119.09 (19)
O5—Cd1—O4	53.94 (5)	C6—C5—C8	120.86 (19)
O1W—Cd1—O4	90.28 (5)	C7—C6—C5	119.89 (18)
O1—Cd1—O4	84.91 (5)	C7—C6—H6	120.1
O2W—Cd1—O4	140.23 (5)	C5—C6—H6	120.1
O2—Cd1—O4	139.24 (4)	C6—C7—C2	120.27 (18)
O3W—Cd1—C1	86.60 (7)	C6—C7—H7	119.9
O5—Cd1—C1	165.75 (6)	C2—C7—H7	119.9
O1W—Cd1—C1	94.47 (6)	O3—C8—C5	124.6 (2)
O1—Cd1—C1	27.00 (5)	O3—C8—H8	117.7
O2W—Cd1—C1	107.86 (6)	C5—C8—H8	117.7
O2—Cd1—C1	27.35 (5)	O4—C9—O5	121.35 (17)
O4—Cd1—C1	111.89 (5)	O4—C9—C10	120.29 (18)
O3W—Cd1—C9	93.34 (7)	O5—C9—C10	118.36 (17)
O5—Cd1—C9	26.93 (6)	O4—C9—Cd1	65.60 (10)
O1W—Cd1—C9	88.67 (6)	O5—C9—Cd1	55.75 (10)
O1—Cd1—C9	111.92 (6)	C10—C9—Cd1	174.11 (14)
O2W—Cd1—C9	113.24 (6)	C15—C10—C11	119.71 (17)
O2—Cd1—C9	166.24 (5)	C15—C10—C9	120.70 (17)
O4—Cd1—C9	27.02 (5)	C11—C10—C9	119.58 (18)
C1—Cd1—C9	138.90 (6)	C12—C11—C10	119.9 (2)
Cd1—O1W—H1W1	105.9 (19)	C12—C11—H11	120.0
Cd1—O1W—H1W2	103.2 (18)	C10—C11—H11	120.0
H1W1—O1W—H1W2	111.3 (15)	C13—C12—C11	120.25 (19)
Cd1—O2W—H2W1	121.4 (19)	C13—C12—H12	119.9
Cd1—O2W—H2W2	118.3 (19)	C11—C12—H12	119.9
H2W1—O2W—H2W2	110.3 (16)	C12—C13—C14	119.98 (18)
Cd1—O3W—H3W1	122 (2)	C12—C13—C16	119.09 (19)
Cd1—O3W—H3W2	122 (2)	C14—C13—C16	120.9 (2)
H3W1—O3W—H3W2	112.6 (16)	C15—C14—C13	119.62 (19)
H4W1—O4W—H4W2	109.6 (16)	C15—C14—H14	120.2
H5W1—O5W—H5W2	109.9 (17)	C13—C14—H14	120.2
H6W1—O6W—H6W2	108.9 (15)	C14—C15—C10	120.50 (18)
C1—O1—Cd1	95.38 (11)	C14—C15—H15	119.8
C1—O2—Cd1	89.00 (11)	C10—C15—H15	119.8
C9—O4—Cd1	87.38 (12)	O6—C16—C13	125.4 (2)
C9—O5—Cd1	97.32 (12)	O6—C16—H16	117.3
O1—C1—O2	121.24 (16)	C13—C16—H16	117.3
O3W—Cd1—O1—C1	−84.92 (12)	O1—C1—C2—C7	177.06 (17)
O5—Cd1—O1—C1	−177.07 (10)	O2—C1—C2—C7	−2.5 (3)
O1W—Cd1—O1—C1	91.74 (11)	C7—C2—C3—C4	−0.2 (3)
O2W—Cd1—O1—C1	4.05 (14)	C1—C2—C3—C4	−179.92 (16)
O2—Cd1—O1—C1	1.21 (10)	C2—C3—C4—C5	−0.2 (3)
O4—Cd1—O1—C1	−178.35 (11)	C3—C4—C5—C6	0.0 (3)
C9—Cd1—O1—C1	−178.03 (10)	C3—C4—C5—C8	178.53 (18)
O3W—Cd1—O2—C1	90.06 (11)	C4—C5—C6—C7	0.6 (3)
O5—Cd1—O2—C1	173.8 (2)	C8—C5—C6—C7	−177.93 (18)
O1W—Cd1—O2—C1	−94.25 (11)	C5—C6—C7—C2	−1.0 (3)
O1—Cd1—O2—C1	−1.20 (10)	C3—C2—C7—C6	0.7 (3)
O2W—Cd1—O2—C1	−179.15 (12)	C1—C2—C7—C6	−179.50 (17)
O4—Cd1—O2—C1	−0.52 (14)	C4—C5—C8—O3	179.2 (2)
C9—Cd1—O2—C1	1.8 (3)	C6—C5—C8—O3	−2.3 (3)
O3W—Cd1—O4—C9	90.88 (12)	Cd1—O4—C9—O5	−0.67 (18)
O5—Cd1—O4—C9	0.39 (11)	Cd1—O4—C9—C10	179.81 (15)
O1W—Cd1—O4—C9	−86.53 (11)	Cd1—O5—C9—O4	0.7 (2)
O1—Cd1—O4—C9	179.34 (11)	Cd1—O5—C9—C10	−179.73 (13)
O2W—Cd1—O4—C9	−3.32 (15)	O3W—Cd1—C9—O4	−90.72 (12)
O2—Cd1—O4—C9	178.80 (10)	O5—Cd1—C9—O4	−179.31 (19)
C1—Cd1—O4—C9	178.54 (11)	O1W—Cd1—C9—O4	93.21 (11)
O3W—Cd1—O5—C9	−92.78 (13)	O1—Cd1—C9—O4	−0.70 (12)
O1W—Cd1—O5—C9	91.65 (12)	O2W—Cd1—C9—O4	177.69 (10)
O1—Cd1—O5—C9	−1.97 (16)	O2—Cd1—C9—O4	−3.3 (3)
O2W—Cd1—O5—C9	177.24 (13)	C1—Cd1—C9—O4	−2.07 (15)
O2—Cd1—O5—C9	−175.85 (19)	O3W—Cd1—C9—O5	88.59 (13)
O4—Cd1—O5—C9	−0.39 (11)	O1W—Cd1—C9—O5	−87.48 (13)
C1—Cd1—O5—C9	−7.4 (3)	O1—Cd1—C9—O5	178.61 (11)
Cd1—O1—C1—O2	−2.24 (19)	O2W—Cd1—C9—O5	−3.00 (14)
Cd1—O1—C1—C2	178.23 (14)	O2—Cd1—C9—O5	176.00 (18)
Cd1—O2—C1—O1	2.12 (18)	O4—Cd1—C9—O5	179.31 (19)
Cd1—O2—C1—C2	−178.35 (14)	C1—Cd1—C9—O5	177.24 (11)
O3W—Cd1—C1—O1	93.97 (11)	O4—C9—C10—C15	9.1 (3)
O5—Cd1—C1—O1	7.9 (3)	O5—C9—C10—C15	−170.46 (18)
O1W—Cd1—C1—O1	−90.33 (11)	O4—C9—C10—C11	−171.85 (17)
O2W—Cd1—C1—O1	−176.98 (10)	O5—C9—C10—C11	8.6 (3)
O2—Cd1—C1—O1	−177.86 (18)	C15—C10—C11—C12	0.2 (3)
O4—Cd1—C1—O1	1.77 (12)	C9—C10—C11—C12	−178.86 (17)
C9—Cd1—C1—O1	2.78 (15)	C10—C11—C12—C13	−0.3 (3)
O3W—Cd1—C1—O2	−88.17 (11)	C11—C12—C13—C14	0.3 (3)
O5—Cd1—C1—O2	−174.28 (19)	C11—C12—C13—C16	−179.21 (19)
O1W—Cd1—C1—O2	87.53 (11)	C12—C13—C14—C15	−0.1 (3)
O1—Cd1—C1—O2	177.86 (18)	C16—C13—C14—C15	179.38 (18)
O2W—Cd1—C1—O2	0.88 (12)	C13—C14—C15—C10	0.0 (3)
O4—Cd1—C1—O2	179.63 (10)	C11—C10—C15—C14	−0.1 (3)
C9—Cd1—C1—O2	−179.36 (10)	C9—C10—C15—C14	179.02 (17)
O1—C1—C2—C3	−3.2 (3)	C12—C13—C16—O6	176.2 (2)
O2—C1—C2—C3	177.28 (17)	C14—C13—C16—O6	−3.2 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O4^i	0.84 (2)	1.90 (2)	2.739 (2)	176 (2)
O1W—H1W2···O6W	0.84 (1)	1.95 (1)	2.775 (2)	166 (3)
O2W—H2W1···O2^ii	0.85 (1)	2.08 (1)	2.929 (2)	174 (3)
O2W—H2W2···O1W^iii	0.85 (1)	2.20 (1)	3.027 (2)	165 (3)
O3W—H3W1···O6W^iv	0.84 (3)	1.90 (3)	2.720 (3)	168 (3)
O3W—H3W2···O1^v	0.83 (1)	1.88 (1)	2.711 (2)	176 (3)
O4W—H4W1···O5W^vi	0.85 (1)	1.97 (1)	2.812 (3)	175 (4)
O4W—H4W2···O6^vii	0.85 (3)	2.07 (3)	2.919 (3)	174 (3)
O5W—H5W1···O3^viii	0.85 (1)	2.02 (1)	2.866 (3)	174 (3)
O5W—H5W2···O5	0.85 (1)	2.00 (3)	2.844 (2)	174 (4)
O6W—H6W1···O2^iii	0.85 (1)	1.94 (1)	2.777 (2)	168 (3)
O6W—H6W2···O4W	0.85 (1)	1.95 (1)	2.775 (3)	165 (3)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+2, −z+1; (iv) x+1, y, z; (v) −x+1, −y+1, −z+1; (vi) x−1, y, z; (vii) x, y+1, z; (viii) x−1/2, −y+3/2, z+1/2.