Triaqua­bis­(4-formyl­benzoato-κ²O,O′)cadmium(II) 3.5-hydrate

The title complex, [Cd(4-FBA)₂(H₂O)₃]·3.5H₂O (4-FBA⁻ is the 4-formyl­benzoate monoanion, C₈H₅O₃), is a neutral mononuclear mol­ecule consisting of a Cd^II atom, two 4-FBA⁻ ligands and three coordinated water mol­ecules, together with three and a half uncoord­inated water mol­ecules. One uncoordinated water O atom lies on a twofold rotation axis. The Cd^II atom displays a distorted penta­gonal-bipyramidal geometry, defined by four carboxylate O atoms of two different 4-FBA⁻ groups and three water mol­ecules. A three-dimensional 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 = 0.023
• wR factor = 0.053
• Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O2      ..      10.81 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O3      ..      13.57 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cd1    -   O4      ..      12.03 su

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C8      ..       5.09 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cd1    -   O5      ..       9.34 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         13
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              H2 O

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

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

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; 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.

'Triaquacadmium(II)bis(4-formylbenzoateto-κ²O,O') tetrahydrate'

Crystal data

[Cd(C8H5O3)2(H2O)3]·3.5H2O	F(000) = 2136
Mr = 527.75	Dx = 1.631 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 16610 reflections
a = 32.746 (7) Å	θ = 3.2–27.5°
b = 5.9269 (12) Å	µ = 1.08 mm^−1
c = 22.238 (4) Å	T = 295 K
β = 95.10 (3)°	Prism, blue
V = 4298.9 (15) Å^3	0.36 × 0.25 × 0.18 mm
Z = 8

Data collection

Rigaku RAXIS-RAPID diffractometer	4937 independent reflections
Radiation source: fine-focus sealed tube	4119 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
Detector resolution: 10.000 pixels mm^-1	θmax = 27.5°, θmin = 3.2°
ω scans	h = −42→41
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −7→7
Tmin = 0.698, Tmax = 0.830	l = −28→28
19472 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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.053	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0303P)^2] where P = (Fo^2 + 2Fc^2)/3
4937 reflections	(Δ/σ)max = 0.001
306 parameters	Δρmax = 0.33 e Å^−3
19 restraints	Δρmin = −0.24 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
Cd1	0.110988 (4)	0.44881 (2)	0.235210 (6)	0.03260 (5)
O1	0.23248 (5)	1.0848 (3)	−0.08084 (8)	0.0709 (5)
O2	0.13311 (5)	0.3813 (2)	0.13457 (7)	0.0537 (4)
O3	0.14046 (4)	0.7184 (2)	0.17484 (6)	0.0423 (3)
O4	0.11098 (4)	0.7494 (2)	0.30690 (6)	0.0469 (3)
O5	0.08002 (4)	0.4361 (2)	0.32812 (6)	0.0470 (3)
O6	0.06078 (5)	1.2110 (3)	0.58146 (7)	0.0706 (5)
O1W	0.17152 (4)	0.3371 (3)	0.28578 (8)	0.0597 (4)
O2W	0.09275 (4)	0.0788 (2)	0.22323 (7)	0.0434 (3)
O3W	0.04814 (4)	0.5571 (2)	0.18776 (6)	0.0414 (3)
O4W	0.23391 (4)	1.3521 (3)	−0.18247 (7)	0.0586 (4)
O5W	0.0000	0.8619 (4)	0.2500	0.0596 (6)
O6W	−0.00610 (4)	0.2249 (3)	0.16675 (7)	0.0554 (4)
O7W	0.20222 (4)	0.9604 (2)	0.23439 (7)	0.0513 (3)
C1	0.21795 (7)	0.8988 (5)	−0.07704 (10)	0.0573 (6)
C2	0.19893 (5)	0.8164 (3)	−0.02356 (8)	0.0407 (4)
C3	0.18145 (6)	0.6034 (3)	−0.02366 (9)	0.0456 (5)
C4	0.16349 (6)	0.5284 (3)	0.02659 (9)	0.0418 (4)
C5	0.16280 (5)	0.6647 (3)	0.07694 (8)	0.0346 (4)
C6	0.17958 (6)	0.8808 (3)	0.07608 (8)	0.0408 (4)
C7	0.19813 (6)	0.9537 (3)	0.02654 (9)	0.0418 (4)
C8	0.14411 (5)	0.5814 (3)	0.13189 (8)	0.0371 (4)
C9	0.09102 (5)	0.6341 (3)	0.34126 (8)	0.0355 (4)
C10	0.08052 (5)	0.7354 (3)	0.39975 (8)	0.0344 (4)
C11	0.09511 (6)	0.9474 (3)	0.41651 (8)	0.0426 (4)
C12	0.08609 (6)	1.0402 (3)	0.47050 (9)	0.0454 (4)
C13	0.06229 (6)	0.9240 (3)	0.50822 (9)	0.0439 (4)
C14	0.04789 (7)	0.7114 (4)	0.49149 (10)	0.0567 (6)
C15	0.05669 (7)	0.6184 (4)	0.43743 (9)	0.0503 (5)
C16	0.05193 (7)	1.0232 (4)	0.56542 (10)	0.0599 (6)
H1	0.2188	0.8018	−0.1098	0.069*
H4	0.1518	0.3854	0.0265	0.050*
H3	0.1818	0.5112	−0.0574	0.055*
H6	0.1782	0.9758	0.1091	0.049*
H7	0.2102	1.0959	0.0267	0.050*
H11	0.1110	1.0274	0.3912	0.051*
H12	0.0961	1.1823	0.4816	0.054*
H14	0.0322	0.6310	0.5170	0.068*
H15	0.0466	0.4765	0.4262	0.060*
H16	0.0376	0.9344	0.5908	0.072*
H1W1	0.1821 (7)	0.228 (3)	0.2691 (12)	0.090*
H1W2	0.1873 (7)	0.449 (3)	0.2894 (14)	0.090*
H2W1	0.0959 (7)	−0.002 (3)	0.2543 (6)	0.065*
H2W2	0.1042 (7)	0.020 (3)	0.1946 (7)	0.065*
H3W1	0.0316 (6)	0.446 (3)	0.1817 (10)	0.062*
H3W2	0.0510 (6)	0.619 (3)	0.1541 (6)	0.062*
H4W1	0.2370 (7)	1.284 (4)	−0.1491 (7)	0.088*
H4W2	0.2566 (5)	1.402 (5)	−0.1919 (11)	0.088*
H5W1	0.0166 (7)	0.776 (4)	0.2353 (13)	0.089*
H6W1	−0.0031 (7)	0.119 (3)	0.1922 (10)	0.083*
H6W2	−0.0296 (4)	0.283 (4)	0.1680 (11)	0.083*
H7W1	0.1834 (6)	0.901 (4)	0.2118 (9)	0.077*
H7W2	0.2126 (7)	0.869 (4)	0.2601 (9)	0.077*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03751 (7)	0.02776 (7)	0.03362 (7)	−0.00001 (5)	0.00928 (5)	0.00178 (5)
O1W	0.0517 (8)	0.0506 (9)	0.0741 (11)	0.0096 (7)	−0.0091 (8)	−0.0083 (8)
O2W	0.0582 (8)	0.0282 (6)	0.0455 (8)	−0.0001 (6)	0.0143 (6)	0.0032 (6)
O3W	0.0429 (7)	0.0414 (7)	0.0405 (7)	0.0020 (6)	0.0077 (5)	0.0096 (6)
O4W	0.0520 (8)	0.0678 (10)	0.0554 (10)	−0.0087 (8)	0.0014 (7)	0.0184 (8)
O5W	0.0589 (13)	0.0411 (11)	0.0840 (17)	0.000	0.0349 (12)	0.000
O6W	0.0469 (7)	0.0522 (9)	0.0684 (10)	0.0043 (7)	0.0114 (7)	0.0098 (8)
O7W	0.0468 (8)	0.0517 (8)	0.0545 (9)	−0.0050 (7)	−0.0001 (6)	0.0007 (7)
O1	0.0831 (11)	0.0799 (12)	0.0519 (10)	−0.0178 (9)	0.0185 (8)	0.0200 (9)
O2	0.0765 (10)	0.0367 (7)	0.0519 (9)	−0.0069 (7)	0.0281 (7)	0.0024 (6)
O3	0.0478 (7)	0.0482 (8)	0.0329 (7)	−0.0061 (6)	0.0139 (5)	−0.0037 (6)
O4	0.0662 (8)	0.0404 (7)	0.0365 (7)	−0.0025 (6)	0.0184 (6)	0.0023 (6)
O5	0.0584 (8)	0.0399 (7)	0.0450 (8)	−0.0085 (6)	0.0176 (6)	−0.0094 (6)
O6	0.0810 (11)	0.0782 (12)	0.0548 (10)	−0.0144 (9)	0.0187 (8)	−0.0329 (9)
C1	0.0594 (12)	0.0790 (17)	0.0350 (11)	−0.0081 (12)	0.0128 (9)	0.0029 (11)
C2	0.0395 (9)	0.0494 (11)	0.0343 (10)	0.0014 (9)	0.0090 (7)	0.0041 (8)
C3	0.0550 (11)	0.0495 (11)	0.0341 (10)	−0.0027 (9)	0.0142 (8)	−0.0094 (8)
C4	0.0474 (10)	0.0362 (9)	0.0436 (10)	−0.0027 (8)	0.0134 (8)	−0.0053 (8)
C5	0.0342 (8)	0.0375 (9)	0.0331 (9)	0.0026 (8)	0.0087 (7)	0.0007 (7)
C6	0.0515 (10)	0.0375 (9)	0.0349 (10)	−0.0045 (8)	0.0116 (8)	−0.0044 (8)
C7	0.0475 (10)	0.0385 (9)	0.0405 (10)	−0.0049 (9)	0.0103 (8)	0.0031 (8)
C8	0.0368 (8)	0.0406 (10)	0.0351 (9)	0.0027 (8)	0.0100 (7)	0.0031 (8)
C9	0.0384 (9)	0.0383 (9)	0.0301 (9)	0.0032 (8)	0.0048 (7)	0.0004 (8)
C10	0.0399 (9)	0.0345 (9)	0.0287 (9)	0.0001 (7)	0.0033 (7)	0.0010 (7)
C11	0.0526 (10)	0.0404 (10)	0.0362 (10)	−0.0096 (9)	0.0108 (8)	−0.0002 (8)
C12	0.0555 (11)	0.0399 (10)	0.0413 (10)	−0.0111 (9)	0.0071 (9)	−0.0087 (9)
C13	0.0487 (10)	0.0498 (11)	0.0337 (10)	−0.0055 (9)	0.0064 (8)	−0.0084 (8)
C14	0.0766 (14)	0.0530 (13)	0.0440 (12)	−0.0218 (11)	0.0248 (10)	−0.0061 (10)
C15	0.0699 (13)	0.0408 (10)	0.0425 (11)	−0.0170 (10)	0.0184 (10)	−0.0071 (9)
C16	0.0681 (14)	0.0715 (15)	0.0419 (12)	−0.0150 (12)	0.0157 (10)	−0.0172 (11)

Geometric parameters (Å, º)

Cd1—O2W	2.2821 (13)	O6—C16	1.196 (3)
Cd1—O1W	2.2882 (16)	C1—C2	1.474 (3)
Cd1—O3W	2.3183 (14)	C1—H1	0.9300
Cd1—O3	2.3488 (13)	C2—C7	1.382 (3)
Cd1—O5	2.3823 (15)	C2—C3	1.386 (3)
Cd1—O4	2.3906 (14)	C3—C4	1.382 (3)
Cd1—O2	2.4458 (15)	C3—H3	0.9300
Cd1—C9	2.7332 (18)	C4—C5	1.383 (3)
Cd1—C8	2.7416 (19)	C4—H4	0.9300
O1W—H1W1	0.84 (2)	C5—C6	1.394 (3)
O1W—H1W2	0.84 (2)	C5—C8	1.498 (2)
O2W—H2W1	0.841 (9)	C6—C7	1.374 (3)
O2W—H2W2	0.841 (9)	C6—H6	0.9300
O3W—H3W1	0.856 (19)	C7—H7	0.9300
O3W—H3W2	0.846 (9)	C9—C10	1.500 (2)
O4W—H4W1	0.845 (9)	C10—C15	1.381 (3)
O4W—H4W2	0.85 (2)	C10—C11	1.383 (2)
O5W—H5W1	0.834 (10)	C11—C12	1.376 (3)
O6W—H6W1	0.85 (2)	C11—H11	0.9300
O6W—H6W2	0.847 (9)	C12—C13	1.379 (3)
O7W—H7W1	0.84 (2)	C12—H12	0.9300
O7W—H7W2	0.84 (2)	C13—C14	1.384 (3)
O1—C1	1.207 (3)	C13—C16	1.468 (3)
O2—C8	1.243 (2)	C14—C15	1.376 (3)
O3—C8	1.267 (2)	C14—H14	0.9300
O4—C9	1.252 (2)	C15—H15	0.9300
O5—C9	1.255 (2)	C16—H16	0.9300
O2W—Cd1—O1W	89.18 (6)	O1—C1—H1	118.1
O2W—Cd1—O3W	90.03 (5)	C2—C1—H1	118.1
O1W—Cd1—O3W	177.40 (6)	C7—C2—C3	120.02 (17)
O2W—Cd1—O3	134.71 (5)	C7—C2—C1	119.66 (19)
O1W—Cd1—O3	95.49 (6)	C3—C2—C1	120.31 (19)
O3W—Cd1—O3	86.82 (5)	C4—C3—C2	119.80 (18)
O2W—Cd1—O5	86.77 (5)	C4—C3—H3	120.1
O1W—Cd1—O5	88.94 (6)	C2—C3—H3	120.1
O3W—Cd1—O5	88.54 (5)	C3—C4—C5	120.39 (18)
O3—Cd1—O5	138.19 (4)	C3—C4—H4	119.8
O2W—Cd1—O4	141.11 (5)	C5—C4—H4	119.8
O1W—Cd1—O4	86.51 (6)	C4—C5—C6	119.39 (17)
O3W—Cd1—O4	92.55 (5)	C4—C5—C8	120.35 (16)
O3—Cd1—O4	84.18 (5)	C6—C5—C8	120.26 (16)
O5—Cd1—O4	54.55 (4)	C7—C6—C5	120.19 (17)
O2W—Cd1—O2	80.31 (5)	C7—C6—H6	119.9
O1W—Cd1—O2	95.06 (6)	C5—C6—H6	119.9
O3W—Cd1—O2	87.25 (5)	C6—C7—C2	120.16 (18)
O3—Cd1—O2	54.43 (5)	C6—C7—H7	119.9
O5—Cd1—O2	166.39 (5)	C2—C7—H7	119.9
O4—Cd1—O2	138.57 (5)	O2—C8—O3	121.88 (17)
O2W—Cd1—C9	114.00 (5)	O2—C8—C5	119.66 (17)
O1W—Cd1—C9	87.44 (6)	O3—C8—C5	118.45 (16)
O3W—Cd1—C9	90.61 (5)	O2—C8—Cd1	63.14 (10)
O3—Cd1—C9	111.20 (5)	O3—C8—Cd1	58.75 (9)
O5—Cd1—C9	27.31 (5)	C5—C8—Cd1	177.16 (13)
O4—Cd1—C9	27.24 (5)	O4—C9—O5	121.53 (17)
O2—Cd1—C9	165.55 (5)	O4—C9—C10	118.92 (17)
O2W—Cd1—C8	107.25 (5)	O5—C9—C10	119.55 (16)
O1W—Cd1—C8	96.02 (6)	O4—C9—Cd1	60.95 (10)
O3W—Cd1—C8	86.58 (5)	O5—C9—Cd1	60.58 (9)
O3—Cd1—C8	27.47 (5)	C10—C9—Cd1	179.39 (12)
O5—Cd1—C8	165.14 (5)	C15—C10—C11	119.52 (17)
O4—Cd1—C8	111.64 (5)	C15—C10—C9	120.70 (17)
O2—Cd1—C8	26.96 (5)	C11—C10—C9	119.78 (16)
C9—Cd1—C8	138.65 (6)	C12—C11—C10	120.13 (18)
Cd1—O1W—H1W1	112.3 (19)	C12—C11—H11	119.9
Cd1—O1W—H1W2	109 (2)	C10—C11—H11	119.9
H1W1—O1W—H1W2	112.3 (16)	C11—C12—C13	120.53 (18)
Cd1—O2W—H2W1	116.3 (16)	C11—C12—H12	119.7
Cd1—O2W—H2W2	110.9 (16)	C13—C12—H12	119.7
H2W1—O2W—H2W2	110.7 (15)	C12—C13—C14	119.24 (18)
Cd1—O3W—H3W1	112.5 (15)	C12—C13—C16	120.89 (19)
Cd1—O3W—H3W2	111.0 (15)	C14—C13—C16	119.9 (2)
H3W1—O3W—H3W2	108.3 (14)	C15—C14—C13	120.4 (2)
H4W1—O4W—H4W2	110.4 (15)	C15—C14—H14	119.8
H6W1—O6W—H6W2	109.5 (15)	C13—C14—H14	119.8
H7W1—O7W—H7W2	111.7 (16)	C14—C15—C10	120.14 (19)
C8—O2—Cd1	89.90 (11)	C14—C15—H15	119.9
C8—O3—Cd1	93.78 (11)	C10—C15—H15	119.9
C9—O4—Cd1	91.81 (11)	O6—C16—C13	124.2 (2)
C9—O5—Cd1	92.11 (11)	O6—C16—H16	117.9
O1—C1—C2	123.8 (2)	C13—C16—H16	117.9
O2W—Cd1—O2—C8	178.38 (12)	O2W—Cd1—C8—O2	−1.68 (12)
O1W—Cd1—O2—C8	−93.33 (12)	O1W—Cd1—C8—O2	89.34 (12)
O3W—Cd1—O2—C8	87.88 (11)	O3W—Cd1—C8—O2	−90.64 (11)
O3—Cd1—O2—C8	−0.19 (10)	O3—Cd1—C8—O2	179.67 (18)
O5—Cd1—O2—C8	159.98 (18)	O5—Cd1—C8—O2	−161.70 (17)
O4—Cd1—O2—C8	−2.86 (15)	O4—Cd1—C8—O2	177.96 (11)
C9—Cd1—O2—C8	6.1 (3)	C9—Cd1—C8—O2	−177.69 (10)
O2W—Cd1—O3—C8	−1.81 (13)	O2W—Cd1—C8—O3	178.65 (10)
O1W—Cd1—O3—C8	92.49 (11)	O1W—Cd1—C8—O3	−90.33 (11)
O3W—Cd1—O3—C8	−88.70 (11)	O3W—Cd1—C8—O3	89.69 (10)
O5—Cd1—O3—C8	−172.94 (10)	O5—Cd1—C8—O3	18.6 (2)
O4—Cd1—O3—C8	178.41 (10)	O4—Cd1—C8—O3	−1.70 (11)
O2—Cd1—O3—C8	0.18 (10)	O2—Cd1—C8—O3	−179.67 (18)
C9—Cd1—O3—C8	−178.13 (10)	C9—Cd1—C8—O3	2.64 (14)
O2W—Cd1—O4—C9	−6.83 (15)	Cd1—O4—C9—O5	0.00 (18)
O1W—Cd1—O4—C9	−91.19 (11)	Cd1—O4—C9—C10	179.32 (13)
O3W—Cd1—O4—C9	86.38 (11)	Cd1—O5—C9—O4	0.00 (18)
O3—Cd1—O4—C9	172.93 (11)	Cd1—O5—C9—C10	−179.32 (14)
O5—Cd1—O4—C9	0.00 (10)	O2W—Cd1—C9—O4	175.31 (10)
O2—Cd1—O4—C9	175.11 (10)	O1W—Cd1—C9—O4	87.35 (11)
C8—Cd1—O4—C9	173.72 (10)	O3W—Cd1—C9—O4	−94.38 (11)
O2W—Cd1—O5—C9	175.71 (11)	O3—Cd1—C9—O4	−7.55 (11)
O1W—Cd1—O5—C9	86.47 (11)	O5—Cd1—C9—O4	180.00 (17)
O3W—Cd1—O5—C9	−94.18 (11)	O2—Cd1—C9—O4	−13.1 (3)
O3—Cd1—O5—C9	−10.59 (14)	C8—Cd1—C9—O4	−8.86 (14)
O4—Cd1—O5—C9	0.00 (10)	O2W—Cd1—C9—O5	−4.69 (12)
O2—Cd1—O5—C9	−166.13 (19)	O1W—Cd1—C9—O5	−92.65 (11)
C8—Cd1—O5—C9	−23.4 (2)	O3W—Cd1—C9—O5	85.62 (11)
O1—C1—C2—C7	−1.7 (3)	O3—Cd1—C9—O5	172.45 (10)
O1—C1—C2—C3	177.4 (2)	O4—Cd1—C9—O5	180.00 (17)
C7—C2—C3—C4	−0.4 (3)	O2—Cd1—C9—O5	166.94 (18)
C1—C2—C3—C4	−179.59 (18)	C8—Cd1—C9—O5	171.14 (10)
C2—C3—C4—C5	0.1 (3)	O4—C9—C10—C15	176.54 (18)
C3—C4—C5—C6	1.5 (3)	O5—C9—C10—C15	−4.1 (3)
C3—C4—C5—C8	−178.70 (17)	O4—C9—C10—C11	−4.0 (3)
C4—C5—C6—C7	−2.7 (3)	O5—C9—C10—C11	175.31 (16)
C8—C5—C6—C7	177.49 (16)	C15—C10—C11—C12	0.3 (3)
C5—C6—C7—C2	2.3 (3)	C9—C10—C11—C12	−179.09 (17)
C3—C2—C7—C6	−0.8 (3)	C10—C11—C12—C13	−0.4 (3)
C1—C2—C7—C6	178.39 (17)	C11—C12—C13—C14	0.7 (3)
Cd1—O2—C8—O3	0.33 (18)	C11—C12—C13—C16	−179.0 (2)
Cd1—O2—C8—C5	179.46 (14)	C12—C13—C14—C15	−1.0 (3)
Cd1—O3—C8—O2	−0.35 (19)	C16—C13—C14—C15	178.7 (2)
Cd1—O3—C8—C5	−179.49 (13)	C13—C14—C15—C10	0.9 (3)
C4—C5—C8—O2	7.6 (3)	C11—C10—C15—C14	−0.6 (3)
C6—C5—C8—O2	−172.56 (17)	C9—C10—C15—C14	178.81 (19)
C4—C5—C8—O3	−173.24 (16)	C12—C13—C16—O6	4.7 (4)
C6—C5—C8—O3	6.6 (3)	C14—C13—C16—O6	−174.9 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O7W^i	0.84 (2)	1.91 (1)	2.740 (2)	174 (3)
O1W—H1W2···O4W^ii	0.84 (2)	1.99 (1)	2.794 (2)	162 (3)
O2W—H2W1···O4^i	0.84 (1)	1.92 (1)	2.7265 (19)	161 (2)
O2W—H2W2···O3^i	0.84 (1)	2.21 (2)	2.9086 (19)	140 (2)
O3W—H3W1···O6W	0.86 (2)	1.81 (1)	2.665 (2)	176 (2)
O3W—H3W2···O6^iii	0.85 (1)	1.95 (1)	2.797 (2)	174 (2)
O4W—H4W1···O1	0.85 (2)	1.94 (1)	2.764 (2)	166 (2)
O4W—H4W2···O7W^iv	0.84 (2)	1.90 (1)	2.715 (2)	163 (2)
O5W—H5W1···O3W	0.83 (1)	2.02 (3)	2.837 (2)	169 (3)
O6W—H6W1···O5W^i	0.85 (2)	1.99 (1)	2.834 (2)	176 (3)
O6W—H6W2···O5^v	0.85 (1)	1.89 (1)	2.736 (2)	175 (3)
O7W—H7W1···O3	0.84 (2)	1.90 (1)	2.7250 (19)	167 (2)
O7W—H7W2···O4W^ii	0.84 (2)	1.92 (1)	2.754 (2)	177 (2)

Symmetry codes: (i) x, y−1, z; (ii) x, −y+2, z+1/2; (iii) x, −y+2, z−1/2; (iv) −x+1/2, −y+5/2, −z; (v) −x, y, −z+1/2.