[Ba₆(C₂H₃O₂)₁₂(H₂O)_3.5], a new hydrate of barium acetate

A new barium acetate phase, di-μ₅-acetato-tri-μ₄-acetato-tri-μ₃-acetato-tri-μ₂-acetato-μ₂-acetato-triaqua­hemiaquahexa­barium(II), of analytical formula [Ba₆(C₂H₃O₂)₁₂(H₂O)_3.5], is described. The asymmetric unit contains six independent Ba centres with coordination numbers varying from 7 to 10 arising from bonding to 12 crystallographically independent acetate ligands and four mol­ecules of water, one of which is disordered over two sites both of occupancy 0.5. Bonding to the acetate ligands creates a completely connected three-dimensional structure. All H atoms of the water mol­ecules participate in hydrogen bonding.

S1. Comment

The title compound, (I), is the serendipitous product of unsuccessful attempts to replicate the reportedly simple and reproducible preparation of barium acetate trihydrate, Ba(C₂H₃O₂)₂·3H₂O (Maneva & Nikolova, 1988), which has been characterized by an IR vibrational study. The structure of (I) can be compared with those of the monohydrate, Ba(C₂H₃O₂)₂·H₂O, (II) (Groombridge et al. 1985), and the anhydrous barium acetate, Ba(C₂H₃O₂)₂, (III) (Gautier-Luneau & Mosset, 1988).

The complex asymmetric unit of (I) is shown in Fig. 1; the 12 independent acetate ligands are distiguished from one another by suffixes A–L. Table 1 displays relevant data concerning the different Ba coordination polyhedra for crystallographically independent atoms Ba1–Ba6 in (I), along with similar data for (II) and (III). For a complete survey in the case of (I), see the Supplementary material. The bond distances given in Table 1 show no significant differences (on average) between the three known structures. The structures differ, however, in the number of independent Ba atoms and, especially for (I), in the diversity of coordination numbers observed. In (I), the coordination number for Ba1 (8 or 9, average 8.5) arises because of the disorder of a coordinating water molecule (O4W) over two sites related by a crystallographic centre of symmetry at (1/2, 1/2, 1/2) and therefore bonded to one or other (but not both simultaneously) of a pair of similarly symmetry-related Ba1 atoms.

In (I),the summation of the coordination numbers given in Table 1 shows the presence of 53.5 Ba—O bonds. Of these, three and a half involve coordinating water molecules and the remainder are bonds to acetate ligands. All of the acetate ligands, with the sole exception of ligand I, chelate Ba centres as bidentate ligands with bite angles in the range 43.06 (11)–46.14 (12)° [mean 44.8(1.0)°] and at rather long Ba—O distances [mean 2.83 (10) Å]. The bite angles contribute, to some extent, to the somewhat irregular coordination of the Ba cations. This leaves 27 Ba—O_acetate bonds to create connectivity between different Ba centres. As a consequence, the connectivity of each acetate ligand ranges from a maximum of five different Ba cations (for acetate J) to a minimum of two (for acetates A, G and K). This results in complete three-dimensional connectivity between the Ba centres, which are then separated by Ba···Ba distances in the range 4.330 (2)–4.724 (2) Å. Fundamental to the three-dimensional connectivity are ribbons of BaO_n polyhedra propagateing in the [101] direction and whose width is in the [010] direction (Fig. 2). As shown in Fig. 3, these ribbons are interconnected in the [101] direction but, in terms of the number of Ba—O bonds, with weaker connectivity than is present in the ribbons themselves. Clearly seen in Fig. 3 are the channels containing hydrophobic methyl groups running through the structure created by the packing of the ribbons.

As shown in Table 2, all of the H atoms of the water molecules participate in hydrogen-bond formation. This also contributes to the three-dimensional connectivity of the structure of (I).

S2. Experimental

Crystals of (I) were obtained by the low-temperature recrystallization from aqueous solution of the as-purchased monohydrated salt at 268 K. After leaving the saturated solution unattended in the refrigerator for about 6 months, very large colourless blocks were observed, which proved to correspond to a unique and unknown phase of barium acetate. Thermogravimetric analysis suggested a degree of hydration of about 0.6 H₂O per Ba, a figure later confirmed by the structural analysis, which gave a more precise value of 0.583 H₂O per Ba.

S3. Refinement

Methyl H atoms were placed in calculated positions with C—H = 0.96 Å and refined with a riding model, while the torsion angles of the methyl groups were also refined. Water H atoms were located in difference maps and their coordinates refined with restrained O—H = 0.85 (1) Å and H···H = 1.40 (2) Å. In all cases, U_iso(H) = 1.5U_eq(C,O).

Computing details

Data collection: SMART-NT (Bruker, 2001); cell refinement: SAINT-NT (Bruker, 2001); data reduction: SAINT-NT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 2001); software used to prepare material for publication: SHELXTL-NT (Bruker, 2001) and PLATON (Spek, 2003).

Figures

	Fig. 1. A molecular diagram of (I), showing the atom-numbering scheme and the complex interconnection network. Independent atoms are drawn as full displacement ellipsoids at the 25% probability level, and symmetry-related atoms as open ellipsoids. H atoms are shown as small spheres of arbitrary radii. The 12 independent acetate ligands are indicated by the suffixes A–L. [Symmetry codes: (i) −x + 1/2, y + 1/2, −z + 1/2; (ii) x + 1/2, −y + 1/2, z + 1/2; (iii) x − 1/2, −y + 1/2, z − 1/2; (iv) −x + 1/2, y − 1/2, −z + 1/2; (v) −x + 1, −y, −z.]
	Fig. 2. Ribbon propagation in (I) in the [101] direction. Heavy lines indicate the asymmetric unit and thin lines indicate symmetry-related units. All H atoms have been omitted for clarity. [Please check added text] [Symmetry codes: (i) −x + 1/2, y − 1/2, −z + 1/2; (ii) x + 1, y, z + 1.]
	Fig. 3. A view of the structure of (I), down the [101] direction, showing the channels formed by the packing of the ribbons of Fig. 2. A l l H atoms have been omitted for clarity.

triaquahemiaquadi-µ₅-acetato-tri-µ₄-acetato-tri-µ₃-acetato-tri-µ₂– acetato-µ₂-acetato-hexabarium(II)

Crystal data

[Ba6(C2H3O2)12(H2O)3.5]	F(000) = 2972
Mr = 1595.62	Dx = 2.328 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 8703 reflections
a = 14.040 (3) Å	θ = 2.4–27.9°
b = 19.903 (4) Å	µ = 5.19 mm^−1
c = 17.721 (4) Å	T = 294 K
β = 113.19 (3)°	Block, colourless
V = 4551.6 (19) Å^3	0.36 × 0.24 × 0.20 mm
Z = 4

Data collection

Bruker SMART? CCD area-detector diffractometer	10282 independent reflections
Radiation source: sealed tube	8906 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
ϕ and ω scans	θmax = 28.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 2001)	h = −18→18
Tmin = 0.24, Tmax = 0.36	k = −25→24
38138 measured reflections	l = −22→22

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)] = 0.040	Hydrogen site location: geom and difmap
wR(F^2) = 0.087	H atoms treated by a mixture of independent and constrained refinement
S = 1.11	w = 1/[σ^2(Fo^2) + (0.0378P)^2 + 2.7573P] where P = (Fo^2 + 2Fc^2)/3
10282 reflections	(Δ/σ)max = 0.004
559 parameters	Δρmax = 1.21 e Å^−3
13 restraints	Δρmin = −0.79 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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ba1	0.41960 (3)	0.467956 (17)	0.30949 (2)	0.03100 (9)
Ba2	0.29624 (3)	0.271290 (16)	0.002437 (19)	0.02498 (8)
Ba3	0.33300 (3)	0.108571 (17)	0.173896 (19)	0.02673 (9)
Ba4	0.54205 (2)	0.280167 (16)	0.259917 (19)	0.02372 (8)
Ba5	0.25680 (2)	0.065510 (16)	−0.088808 (19)	0.02378 (8)
Ba6	0.71783 (2)	0.088388 (17)	0.27067 (2)	0.02498 (8)
O1A	0.3258 (3)	0.6028 (2)	0.2779 (3)	0.0428 (11)
O2A	0.4270 (3)	0.5761 (2)	0.2141 (3)	0.0439 (11)
C1A	0.3576 (5)	0.6108 (3)	0.2222 (4)	0.0350 (14)
C2A	0.3080 (7)	0.6654 (4)	0.1585 (5)	0.070 (2)
H2AA	0.2449	0.6803	0.1622	0.105*
H2AB	0.2930	0.6478	0.1046	0.105*
H2AC	0.3549	0.7027	0.1685	0.105*
O1B	0.2160 (4)	−0.0141 (2)	0.1145 (3)	0.0531 (13)
O2B	0.3324 (3)	−0.0022 (2)	0.0620 (2)	0.0375 (10)
C1B	0.2814 (5)	−0.0379 (3)	0.0904 (3)	0.0341 (14)
C2B	0.2993 (6)	−0.1125 (3)	0.0972 (5)	0.0540 (19)
H2BA	0.2339	−0.1353	0.0789	0.081*
H2BB	0.3398	−0.1241	0.1533	0.081*
H2BC	0.3356	−0.1256	0.0636	0.081*
O1C	0.4515 (4)	0.1729 (3)	0.3126 (3)	0.0554 (14)
O2C	0.5943 (4)	0.2083 (3)	0.4092 (3)	0.0573 (14)
C1C	0.5166 (5)	0.1711 (3)	0.3843 (4)	0.0369 (14)
C2C	0.4966 (6)	0.1264 (4)	0.4452 (4)	0.064 (2)
H2CA	0.5614	0.1120	0.4865	0.096*
H2CB	0.4575	0.0878	0.4173	0.096*
H2CC	0.4581	0.1508	0.4705	0.096*
O1D	0.0750 (3)	0.0816 (2)	−0.2460 (2)	0.0370 (10)
O2D	0.2057 (3)	0.0392 (2)	−0.2693 (3)	0.0415 (11)
C1D	0.1121 (5)	0.0531 (3)	−0.2918 (3)	0.0304 (13)
C2D	0.0377 (6)	0.0352 (3)	−0.3779 (4)	0.0479 (18)
H2DA	−0.0279	0.0226	−0.3773	0.072*
H2DB	0.0653	−0.0016	−0.3979	0.072*
H2DC	0.0286	0.0734	−0.4133	0.072*
O1E	0.1032 (3)	−0.0375 (2)	−0.1021 (3)	0.0370 (10)
O2E	0.2237 (3)	−0.0661 (2)	−0.1455 (2)	0.0363 (10)
C1E	0.1496 (5)	−0.0807 (3)	−0.1267 (3)	0.0306 (13)
C2E	0.1179 (6)	−0.1538 (3)	−0.1326 (4)	0.0471 (17)
H2EA	0.0441	−0.1568	−0.1496	0.071*
H2EB	0.1514	−0.1748	−0.0799	0.071*
H2EC	0.1380	−0.1762	−0.1720	0.071*
O1F	0.7352 (3)	0.2245 (2)	0.2716 (3)	0.0447 (12)
O2F	0.7609 (3)	0.3065 (2)	0.3594 (2)	0.0336 (9)
C1F	0.7853 (4)	0.2743 (3)	0.3090 (3)	0.0277 (12)
C2F	0.8785 (5)	0.2968 (4)	0.2933 (4)	0.0491 (18)
H2FA	0.9180	0.2582	0.2903	0.074*
H2FB	0.9209	0.3255	0.3372	0.074*
H2FC	0.8560	0.3209	0.2423	0.074*
O1G	0.2631 (4)	0.3971 (2)	0.0529 (3)	0.0433 (11)
O2G	0.2691 (4)	0.4012 (2)	−0.0689 (3)	0.0493 (12)
C1G	0.2633 (5)	0.4298 (3)	−0.0081 (4)	0.0391 (15)
C2G	0.2565 (7)	0.5050 (3)	−0.0078 (5)	0.066 (2)
H2GA	0.1965	0.5182	0.0018	0.098*
H2GB	0.2513	0.5223	−0.0599	0.098*
H2GC	0.3176	0.5228	0.0350	0.098*
O1H	0.3580 (3)	0.3354 (2)	0.2557 (3)	0.0412 (11)
O2H	0.3283 (3)	0.2543 (2)	0.1638 (2)	0.0308 (9)
C1H	0.2989 (4)	0.2961 (3)	0.2038 (3)	0.0285 (12)
C2H	0.1850 (5)	0.2988 (4)	0.1854 (5)	0.058 (2)
H2HA	0.1492	0.3196	0.1328	0.087*
H2HB	0.1739	0.3246	0.2270	0.087*
H2HC	0.1592	0.2541	0.1845	0.087*
O1I	0.4191 (4)	0.0041 (3)	0.2828 (4)	0.0674 (16)
O2I	0.5612 (4)	0.0072 (3)	0.2623 (4)	0.0731 (18)
C1I	0.5040 (5)	−0.0193 (3)	0.2915 (4)	0.0394 (15)
C2I	0.5351 (6)	−0.0837 (4)	0.3357 (6)	0.072 (3)
H2IA	0.5250	−0.0815	0.3862	0.108*
H2IB	0.6069	−0.0922	0.3475	0.108*
H2IC	0.4937	−0.1194	0.3023	0.108*
O1J	0.5313 (3)	0.1479 (2)	0.1672 (2)	0.0375 (10)
O2J	0.3988 (3)	0.1464 (2)	0.0469 (2)	0.0316 (9)
C1J	0.4943 (4)	0.1462 (3)	0.0894 (3)	0.0284 (12)
C2J	0.5669 (5)	0.1434 (4)	0.0460 (4)	0.0433 (16)
H2JA	0.5354	0.1649	−0.0065	0.065*
H2JB	0.5816	0.0973	0.0384	0.065*
H2JC	0.6303	0.1660	0.0783	0.065*
O1K	0.4705 (4)	0.2987 (3)	−0.0308 (3)	0.0494 (12)
O2K	0.5107 (3)	0.2971 (2)	0.1024 (2)	0.0377 (10)
C1K	0.5350 (5)	0.3043 (3)	0.0414 (4)	0.0335 (13)
C2K	0.6452 (6)	0.3200 (4)	0.0566 (5)	0.061 (2)
H2KA	0.6902	0.3004	0.1077	0.091*
H2KB	0.6549	0.3678	0.0589	0.091*
H2KC	0.6614	0.3019	0.0128	0.091*
O1L	0.0663 (3)	0.1279 (2)	−0.1012 (2)	0.0346 (10)
O2L	0.1865 (3)	0.1528 (2)	0.0186 (2)	0.0406 (11)
C1L	0.0932 (4)	0.1494 (3)	−0.0295 (4)	0.0306 (13)
C2L	0.0114 (6)	0.1716 (5)	0.0005 (5)	0.068 (3)
H2LA	−0.0528	0.1789	−0.0456	0.102*
H2LB	0.0330	0.2125	0.0312	0.102*
H2LC	0.0020	0.1373	0.0351	0.102*
O1W	0.9217 (3)	0.1232 (3)	0.3323 (3)	0.0422 (11)
H1WA	0.970 (3)	0.112 (4)	0.317 (3)	0.063*
H1WB	0.945 (4)	0.135 (4)	0.3822 (15)	0.063*
O2W	0.4395 (4)	0.0299 (3)	−0.1132 (3)	0.0523 (13)
H2WA	0.5026 (17)	0.027 (4)	−0.081 (3)	0.078*
H2WB	0.431 (5)	0.028 (4)	−0.1631 (11)	0.078*
O3W	0.2406 (4)	0.4713 (3)	0.1754 (3)	0.0574 (14)
H3WA	0.241 (5)	0.446 (4)	0.137 (4)	0.086*
H3WB	0.180 (3)	0.475 (4)	0.175 (5)	0.086*
O4W	0.4909 (15)	0.4867 (11)	0.4863 (10)	0.055 (4)	0.50
H4WB	0.556 (3)	0.483 (10)	0.515 (9)	0.082*	0.50
H4WA	0.457 (11)	0.474 (10)	0.514 (8)	0.082*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.02427 (18)	0.02735 (19)	0.0437 (2)	0.00338 (13)	0.01593 (16)	0.00432 (15)
Ba2	0.02668 (18)	0.02526 (18)	0.01978 (16)	0.00244 (13)	0.00569 (13)	−0.00036 (13)
Ba3	0.02825 (18)	0.02906 (19)	0.02241 (16)	−0.00784 (14)	0.00948 (14)	−0.00105 (13)
Ba4	0.02144 (16)	0.02400 (17)	0.02287 (16)	−0.00041 (12)	0.00565 (13)	0.00096 (13)
Ba5	0.02419 (17)	0.02304 (17)	0.02283 (16)	0.00192 (12)	0.00787 (13)	−0.00023 (13)
Ba6	0.02409 (17)	0.02563 (18)	0.02670 (17)	0.00063 (13)	0.01159 (14)	−0.00140 (13)
O1A	0.048 (3)	0.044 (3)	0.049 (3)	0.000 (2)	0.032 (2)	0.002 (2)
O2A	0.040 (3)	0.047 (3)	0.058 (3)	0.007 (2)	0.033 (2)	0.015 (2)
C1A	0.038 (4)	0.034 (3)	0.036 (3)	−0.007 (3)	0.018 (3)	−0.001 (3)
C2A	0.088 (6)	0.064 (6)	0.067 (5)	0.032 (5)	0.040 (5)	0.029 (4)
O1B	0.069 (3)	0.048 (3)	0.065 (3)	−0.012 (3)	0.050 (3)	−0.010 (2)
O2B	0.042 (2)	0.041 (3)	0.032 (2)	−0.007 (2)	0.016 (2)	0.0065 (19)
C1B	0.038 (3)	0.036 (3)	0.024 (3)	−0.007 (3)	0.007 (3)	−0.002 (3)
C2B	0.070 (5)	0.037 (4)	0.063 (5)	0.000 (4)	0.035 (4)	0.008 (3)
O1C	0.062 (3)	0.061 (3)	0.027 (2)	−0.027 (3)	0.000 (2)	0.008 (2)
O2C	0.039 (3)	0.060 (3)	0.049 (3)	−0.018 (2)	−0.008 (2)	0.024 (2)
C1C	0.034 (3)	0.038 (4)	0.031 (3)	−0.006 (3)	0.004 (3)	0.003 (3)
C2C	0.057 (5)	0.085 (6)	0.039 (4)	−0.032 (4)	0.007 (4)	0.018 (4)
O1D	0.049 (3)	0.034 (2)	0.032 (2)	0.006 (2)	0.020 (2)	−0.0019 (18)
O2D	0.038 (3)	0.040 (3)	0.044 (3)	0.008 (2)	0.014 (2)	−0.003 (2)
C1D	0.041 (4)	0.022 (3)	0.024 (3)	0.002 (2)	0.009 (3)	0.007 (2)
C2D	0.062 (5)	0.041 (4)	0.032 (3)	0.001 (3)	0.010 (3)	−0.002 (3)
O1E	0.045 (3)	0.032 (2)	0.037 (2)	0.0051 (19)	0.019 (2)	−0.0018 (19)
O2E	0.040 (2)	0.035 (2)	0.041 (2)	−0.0003 (19)	0.025 (2)	−0.0041 (19)
C1E	0.037 (3)	0.034 (3)	0.016 (3)	0.003 (3)	0.006 (2)	−0.004 (2)
C2E	0.062 (5)	0.033 (4)	0.050 (4)	−0.008 (3)	0.027 (4)	−0.008 (3)
O1F	0.033 (2)	0.029 (2)	0.069 (3)	−0.0045 (18)	0.016 (2)	−0.017 (2)
O2F	0.036 (2)	0.033 (2)	0.029 (2)	−0.0014 (18)	0.0098 (19)	−0.0016 (18)
C1F	0.022 (3)	0.031 (3)	0.026 (3)	0.004 (2)	0.006 (2)	0.006 (2)
C2F	0.052 (4)	0.046 (4)	0.059 (5)	−0.013 (3)	0.032 (4)	−0.008 (3)
O1G	0.064 (3)	0.034 (2)	0.037 (2)	0.009 (2)	0.026 (2)	0.003 (2)
O2G	0.082 (4)	0.041 (3)	0.035 (2)	0.009 (2)	0.033 (3)	0.002 (2)
C1G	0.043 (4)	0.032 (4)	0.037 (3)	0.009 (3)	0.011 (3)	0.004 (3)
C2G	0.101 (7)	0.030 (4)	0.061 (5)	0.013 (4)	0.026 (5)	0.009 (3)
O1H	0.033 (2)	0.042 (3)	0.044 (3)	0.000 (2)	0.010 (2)	−0.017 (2)
O2H	0.032 (2)	0.034 (2)	0.025 (2)	0.0045 (17)	0.0095 (18)	−0.0030 (17)
C1H	0.029 (3)	0.031 (3)	0.025 (3)	−0.003 (2)	0.011 (2)	−0.001 (2)
C2H	0.035 (4)	0.073 (5)	0.061 (5)	0.003 (4)	0.014 (4)	−0.012 (4)
O1I	0.052 (3)	0.066 (4)	0.087 (4)	0.016 (3)	0.031 (3)	0.029 (3)
O2I	0.083 (4)	0.078 (4)	0.087 (4)	−0.043 (3)	0.064 (4)	−0.024 (3)
C1I	0.035 (4)	0.047 (4)	0.038 (3)	−0.012 (3)	0.016 (3)	−0.001 (3)
C2I	0.058 (5)	0.052 (5)	0.093 (7)	0.006 (4)	0.015 (5)	0.016 (5)
O1J	0.028 (2)	0.043 (3)	0.033 (2)	0.0014 (19)	0.0025 (18)	0.0051 (19)
O2J	0.027 (2)	0.034 (2)	0.031 (2)	0.0004 (17)	0.0079 (18)	0.0069 (17)
C1J	0.023 (3)	0.024 (3)	0.033 (3)	0.001 (2)	0.006 (3)	0.007 (2)
C2J	0.032 (3)	0.056 (4)	0.046 (4)	0.009 (3)	0.020 (3)	0.005 (3)
O1K	0.050 (3)	0.065 (3)	0.031 (2)	−0.003 (2)	0.013 (2)	0.011 (2)
O2K	0.046 (3)	0.038 (2)	0.033 (2)	−0.006 (2)	0.021 (2)	0.0028 (19)
C1K	0.039 (3)	0.029 (3)	0.037 (3)	0.001 (3)	0.019 (3)	0.004 (3)
C2K	0.053 (5)	0.072 (6)	0.064 (5)	−0.007 (4)	0.030 (4)	−0.004 (4)
O1L	0.034 (2)	0.041 (2)	0.022 (2)	−0.0002 (19)	0.0042 (18)	−0.0077 (18)
O2L	0.029 (2)	0.051 (3)	0.033 (2)	−0.007 (2)	0.0028 (19)	0.001 (2)
C1L	0.025 (3)	0.033 (3)	0.037 (3)	−0.003 (2)	0.015 (3)	−0.002 (3)
C2L	0.043 (4)	0.100 (7)	0.075 (6)	−0.012 (4)	0.039 (4)	−0.040 (5)
O1W	0.028 (2)	0.056 (3)	0.040 (3)	0.000 (2)	0.011 (2)	−0.014 (2)
O2W	0.039 (3)	0.068 (4)	0.053 (3)	0.004 (3)	0.021 (2)	−0.001 (3)
O3W	0.043 (3)	0.075 (4)	0.048 (3)	0.008 (3)	0.011 (2)	−0.019 (3)
O4W	0.034 (7)	0.093 (16)	0.037 (10)	−0.013 (8)	0.015 (8)	−0.009 (6)

Geometric parameters (Å, º)

Ba1—O3W	2.695 (4)	O2C—C1C	1.245 (7)
Ba1—O1B^i	2.754 (4)	C1C—C2C	1.509 (9)
Ba1—O2A	2.763 (4)	C2C—H2CA	0.9600
Ba1—O1L^ii	2.796 (4)	C2C—H2CB	0.9600
Ba1—O1E^ii	2.799 (4)	C2C—H2CC	0.9600
Ba1—O1H	2.823 (4)	O1D—C1D	1.259 (7)
Ba1—O1D^ii	2.897 (4)	O2D—C1D	1.246 (7)
Ba1—O1A	2.944 (4)	C1D—C2D	1.513 (8)
Ba1—O4W	2.914 (14)	C2D—H2DA	0.9600
Ba2—O2C^iii	2.692 (4)	C2D—H2DB	0.9600
Ba2—O2H	2.736 (4)	C2D—H2DC	0.9600
Ba2—O1G	2.760 (4)	O1E—C1E	1.256 (7)
Ba2—O1K	2.787 (5)	O2E—C1E	1.245 (7)
Ba2—O2J	2.826 (4)	C1E—C2E	1.513 (8)
Ba2—O2G	2.838 (4)	C2E—H2EA	0.9600
Ba2—O2F^iii	2.842 (4)	C2E—H2EB	0.9600
Ba2—O2K	2.875 (4)	C2E—H2EC	0.9600
Ba2—O2L	2.891 (4)	O1F—C1F	1.244 (7)
Ba3—O1A^iv	2.686 (4)	O2F—C1F	1.252 (7)
Ba3—O1C	2.689 (4)	C1F—C2F	1.510 (8)
Ba3—O1I	2.770 (5)	C2F—H2FA	0.9600
Ba3—O2L	2.850 (4)	C2F—H2FB	0.9600
Ba3—O2J	2.850 (4)	C2F—H2FC	0.9600
Ba3—O1B	2.899 (5)	O1G—C1G	1.262 (7)
Ba3—O2H	2.904 (4)	O2G—C1G	1.249 (7)
Ba3—O1J	2.940 (4)	C1G—C2G	1.501 (9)
Ba3—O2B	2.962 (4)	C2G—H2GA	0.9600
Ba4—O2K	2.671 (4)	C2G—H2GB	0.9600
Ba4—O1H	2.782 (4)	C2G—H2GC	0.9600
Ba4—O1D^ii	2.799 (4)	O1H—C1H	1.243 (7)
Ba4—O1C	2.824 (4)	O2H—C1H	1.263 (7)
Ba4—O2C	2.838 (4)	C1H—C2H	1.501 (8)
Ba4—O2H	2.855 (4)	C2H—H2HA	0.9600
Ba4—O1F	2.860 (4)	C2H—H2HB	0.9600
Ba4—O2F	2.925 (4)	C2H—H2HC	0.9600
Ba4—O1L^ii	2.978 (4)	O1I—C1I	1.231 (8)
Ba4—O1J	3.075 (4)	O2I—C1I	1.232 (7)
Ba5—O2F^iii	2.715 (4)	C1I—C2I	1.477 (10)
Ba5—O2E	2.778 (4)	C2I—H2IA	0.9600
Ba5—O2B	2.802 (4)	C2I—H2IB	0.9600
Ba5—O2W	2.854 (5)	C2I—H2IC	0.9600
Ba5—O1L	2.878 (4)	O1J—C1J	1.267 (6)
Ba5—O1E	2.917 (4)	O2J—C1J	1.253 (6)
Ba5—O2J	2.928 (4)	C1J—C2J	1.500 (8)
Ba5—O1D	2.962 (4)	C2J—H2JA	0.9600
Ba5—O2L	3.016 (5)	C2J—H2JB	0.9600
Ba5—O2D	3.035 (4)	C2J—H2JC	0.9600
Ba6—O2G^ii	2.651 (4)	O1K—C1K	1.248 (7)
Ba6—O2I	2.686 (5)	O2K—C1K	1.262 (7)
Ba6—O2E^v	2.688 (4)	C1K—C2K	1.497 (9)
Ba6—O1F	2.719 (4)	C2K—H2KA	0.9600
Ba6—O1W	2.721 (4)	C2K—H2KB	0.9600
Ba6—O2D^v	2.760 (4)	C2K—H2KC	0.9600
Ba6—O1J	2.800 (4)	O1L—C1L	1.249 (7)
O1A—C1A	1.244 (7)	O2L—C1L	1.252 (7)
O2A—C1A	1.248 (7)	C1L—C2L	1.510 (8)
C1A—C2A	1.523 (9)	C2L—H2LA	0.9600
C2A—H2AA	0.9600	C2L—H2LB	0.9600
C2A—H2AB	0.9600	C2L—H2LC	0.9600
C2A—H2AC	0.9600	O1W—H1WA	0.85 (4)
O1B—C1B	1.248 (7)	O1W—H1WB	0.85 (4)
O2B—C1B	1.248 (7)	O2W—H2WA	0.85 (4)
C1B—C2B	1.502 (9)	O2W—H2WB	0.85 (4)
C2B—H2BA	0.9600	O3W—H3WA	0.85 (4)
C2B—H2BB	0.9600	O3W—H3WB	0.85 (4)
C2B—H2BC	0.9600	O4W—H4WB	0.85 (4)
O1C—C1C	1.239 (7)	O4W—H4WA	0.85 (4)
O3W—Ba1—O1B^i	80.98 (16)	O1F—Ba6—O2D^v	151.91 (13)
O3W—Ba1—O2A	71.83 (16)	O1W—Ba6—O2D^v	83.50 (14)
O1B^i—Ba1—O2A	113.43 (13)	O2G^ii—Ba6—O1J	117.30 (14)
O3W—Ba1—O1L^ii	137.68 (15)	O2I—Ba6—O1J	71.59 (17)
O1B^i—Ba1—O1L^ii	107.97 (13)	O2E^v—Ba6—O1J	92.30 (13)
O2A—Ba1—O1L^ii	132.92 (12)	O1F—Ba6—O1J	68.96 (12)
O3W—Ba1—O1E^ii	144.56 (16)	O1W—Ba6—O1J	136.00 (14)
O1B^i—Ba1—O1E^ii	108.89 (14)	O2D^v—Ba6—O1J	130.54 (12)
O2A—Ba1—O1E^ii	73.08 (13)	C1A—O1A—Ba3^i	148.1 (4)
O1L^ii—Ba1—O1E^ii	73.14 (12)	C1A—O1A—Ba1	89.7 (4)
O3W—Ba1—O1H	70.74 (15)	Ba3^i—O1A—Ba1	110.11 (14)
O1B^i—Ba1—O1H	96.18 (14)	C1A—O2A—Ba1	98.2 (4)
O2A—Ba1—O1H	126.98 (14)	O1A—C1A—O2A	124.0 (6)
O1L^ii—Ba1—O1H	67.23 (12)	O1A—C1A—C2A	118.6 (6)
O1E^ii—Ba1—O1H	138.02 (12)	O2A—C1A—C2A	117.4 (6)
O3W—Ba1—O1D^ii	105.97 (14)	C1A—C2A—H2AA	109.5
O1B^i—Ba1—O1D^ii	165.55 (13)	C1A—C2A—H2AB	109.5
O2A—Ba1—O1D^ii	80.96 (12)	H2AA—C2A—H2AB	109.5
O1L^ii—Ba1—O1D^ii	58.31 (11)	C1A—C2A—H2AC	109.5
O1E^ii—Ba1—O1D^ii	73.00 (12)	H2AA—C2A—H2AC	109.5
O1H—Ba1—O1D^ii	74.85 (12)	H2AB—C2A—H2AC	109.5
O3W—Ba1—O1A	67.52 (15)	C1B—O1B—Ba1^iv	149.4 (4)
O1B^i—Ba1—O1A	68.35 (13)	C1B—O1B—Ba3	93.2 (4)
O2A—Ba1—O1A	45.23 (12)	Ba1^iv—O1B—Ba3	109.51 (15)
O1L^ii—Ba1—O1A	154.69 (12)	C1B—O2B—Ba5	126.6 (4)
O1E^ii—Ba1—O1A	84.26 (12)	C1B—O2B—Ba3	90.3 (4)
O1H—Ba1—O1A	137.15 (13)	Ba5—O2B—Ba3	100.41 (13)
O1D^ii—Ba1—O1A	125.89 (11)	O2B—C1B—O1B	122.5 (6)
O3W—Ba1—O4W	138.7 (4)	O2B—C1B—C2B	119.4 (6)
O1B^i—Ba1—O4W	57.9 (4)	O1B—C1B—C2B	118.1 (6)
O2A—Ba1—O4W	118.6 (4)	C1B—C2B—H2BA	109.5
O1L^ii—Ba1—O4W	67.3 (5)	C1B—C2B—H2BB	109.5
O1E^ii—Ba1—O4W	59.0 (4)	H2BA—C2B—H2BB	109.5
O1H—Ba1—O4W	114.4 (4)	C1B—C2B—H2BC	109.5
O1D^ii—Ba1—O4W	115.0 (4)	H2BA—C2B—H2BC	109.5
O1A—Ba1—O4W	91.5 (5)	H2BB—C2B—H2BC	109.5
O2C^iii—Ba2—O2H	111.09 (15)	C1C—O1C—Ba3	149.8 (5)
O2C^iii—Ba2—O1G	77.92 (14)	C1C—O1C—Ba4	96.6 (4)
O2H—Ba2—O1G	75.71 (12)	Ba3—O1C—Ba4	104.77 (14)
O2C^iii—Ba2—O1K	129.88 (15)	C1C—O2C—Ba2^ii	150.5 (4)
O2H—Ba2—O1K	116.66 (12)	C1C—O2C—Ba4	95.7 (4)
O1G—Ba2—O1K	99.46 (15)	Ba2^ii—O2C—Ba4	108.60 (16)
O2C^iii—Ba2—O2J	127.01 (13)	O1C—C1C—O2C	122.4 (6)
O2H—Ba2—O2J	75.15 (11)	O1C—C1C—C2C	118.7 (6)
O1G—Ba2—O2J	147.22 (12)	O2C—C1C—C2C	118.7 (6)
O1K—Ba2—O2J	80.67 (13)	C1C—C2C—H2CA	109.5
O2C^iii—Ba2—O2G	70.44 (16)	C1C—C2C—H2CB	109.5
O2H—Ba2—O2G	121.12 (12)	H2CA—C2C—H2CB	109.5
O1G—Ba2—O2G	46.14 (12)	C1C—C2C—H2CC	109.5
O1K—Ba2—O2G	72.66 (14)	H2CA—C2C—H2CC	109.5
O2J—Ba2—O2G	152.92 (12)	H2CB—C2C—H2CC	109.5
O2C^iii—Ba2—O2F^iii	76.30 (13)	C1D—O1D—Ba4^iii	125.7 (4)
O2H—Ba2—O2F^iii	139.81 (12)	C1D—O1D—Ba1^iii	128.6 (4)
O1G—Ba2—O2F^iii	142.26 (12)	Ba4^iii—O1D—Ba1^iii	99.45 (12)
O1K—Ba2—O2F^iii	77.17 (13)	C1D—O1D—Ba5	97.8 (3)
O2J—Ba2—O2F^iii	70.12 (11)	Ba4^iii—O1D—Ba5	99.51 (12)
O2G—Ba2—O2F^iii	98.83 (12)	Ba1^iii—O1D—Ba5	97.43 (12)
O2C^iii—Ba2—O2K	161.04 (14)	C1D—O2D—Ba6^v	124.5 (4)
O2H—Ba2—O2K	71.17 (12)	C1D—O2D—Ba5	94.6 (3)
O1G—Ba2—O2K	84.71 (13)	Ba6^v—O2D—Ba5	103.69 (14)
O1K—Ba2—O2K	45.68 (12)	O2D—C1D—O1D	123.1 (5)
O2J—Ba2—O2K	71.94 (12)	O2D—C1D—C2D	119.5 (6)
O2G—Ba2—O2K	92.06 (13)	O1D—C1D—C2D	117.4 (6)
O2F^iii—Ba2—O2K	114.78 (12)	C1D—C2D—H2DA	109.5
O2C^iii—Ba2—O2L	73.16 (15)	C1D—C2D—H2DB	109.5
O2H—Ba2—O2L	70.74 (12)	H2DA—C2D—H2DB	109.5
O1G—Ba2—O2L	122.94 (13)	C1D—C2D—H2DC	109.5
O1K—Ba2—O2L	136.64 (14)	H2DA—C2D—H2DC	109.5
O2J—Ba2—O2L	59.19 (12)	H2DB—C2D—H2DC	109.5
O2G—Ba2—O2L	143.52 (13)	C1E—O1E—Ba1^iii	129.3 (4)
O2F^iii—Ba2—O2L	74.41 (12)	C1E—O1E—Ba5	92.4 (4)
O2K—Ba2—O2L	123.65 (11)	Ba1^iii—O1E—Ba5	100.72 (13)
O1A^iv—Ba3—O1C	91.28 (15)	C1E—O2E—Ba6^v	137.8 (4)
O1A^iv—Ba3—O1I	86.27 (15)	C1E—O2E—Ba5	99.3 (3)
O1C—Ba3—O1I	77.15 (17)	Ba6^v—O2E—Ba5	113.08 (14)
O1A^iv—Ba3—O2L	86.95 (13)	O2E—C1E—O1E	122.3 (6)
O1C—Ba3—O2L	133.38 (14)	O2E—C1E—C2E	117.4 (5)
O1I—Ba3—O2L	148.86 (15)	O1E—C1E—C2E	120.2 (6)
O1A^iv—Ba3—O2J	146.14 (12)	C1E—C2E—H2EA	109.5
O1C—Ba3—O2J	108.64 (13)	C1E—C2E—H2EB	109.5
O1I—Ba3—O2J	124.07 (14)	H2EA—C2E—H2EB	109.5
O2L—Ba3—O2J	59.39 (11)	C1E—C2E—H2EC	109.5
O1A^iv—Ba3—O1B	69.90 (13)	H2EA—C2E—H2EC	109.5
O1C—Ba3—O1B	142.30 (14)	H2EB—C2E—H2EC	109.5
O1I—Ba3—O1B	69.51 (17)	C1F—O1F—Ba6	145.8 (4)
O2L—Ba3—O1B	79.61 (14)	C1F—O1F—Ba4	92.9 (3)
O2J—Ba3—O1B	104.44 (12)	Ba6—O1F—Ba4	107.79 (14)
O1A^iv—Ba3—O2H	93.48 (12)	C1F—O2F—Ba5^ii	140.4 (4)
O1C—Ba3—O2H	64.62 (13)	C1F—O2F—Ba2^ii	110.9 (3)
O1I—Ba3—O2H	141.76 (15)	Ba5^ii—O2F—Ba2^ii	103.24 (13)
O2L—Ba3—O2H	69.00 (11)	C1F—O2F—Ba4	89.7 (3)
O2J—Ba3—O2H	72.23 (11)	Ba5^ii—O2F—Ba4	102.41 (13)
O1B—Ba3—O2H	145.34 (13)	Ba2^ii—O2F—Ba4	102.29 (13)
O1A^iv—Ba3—O1J	160.48 (13)	O1F—C1F—O2F	122.1 (5)
O1C—Ba3—O1J	69.82 (14)	O1F—C1F—C2F	119.2 (5)
O1I—Ba3—O1J	93.90 (14)	O2F—C1F—C2F	118.7 (5)
O2L—Ba3—O1J	102.31 (12)	C1F—C2F—H2FA	109.5
O2J—Ba3—O1J	44.83 (11)	C1F—C2F—H2FB	109.5
O1B—Ba3—O1J	128.32 (13)	H2FA—C2F—H2FB	109.5
O2H—Ba3—O1J	74.37 (11)	C1F—C2F—H2FC	109.5
O1A^iv—Ba3—O2B	113.39 (12)	H2FA—C2F—H2FC	109.5
O1C—Ba3—O2B	143.49 (15)	H2FB—C2F—H2FC	109.5
O1I—Ba3—O2B	78.07 (15)	C1G—O1G—Ba2	97.6 (4)
O2L—Ba3—O2B	76.89 (12)	C1G—O2G—Ba6^iii	143.8 (4)
O2J—Ba3—O2B	65.43 (11)	C1G—O2G—Ba2	94.2 (4)
O1B—Ba3—O2B	43.85 (12)	Ba6^iii—O2G—Ba2	118.74 (16)
O2H—Ba3—O2B	135.06 (11)	O2G—C1G—O1G	121.9 (6)
O1J—Ba3—O2B	85.64 (12)	O2G—C1G—C2G	118.9 (6)
O2K—Ba4—O1H	98.82 (13)	O1G—C1G—C2G	119.2 (6)
O2K—Ba4—O1D^ii	78.39 (12)	C1G—C2G—H2GA	109.5
O1H—Ba4—O1D^ii	77.08 (13)	C1G—C2G—H2GB	109.5
O2K—Ba4—O1C	122.03 (13)	H2GA—C2G—H2GB	109.5
O1H—Ba4—O1C	76.89 (15)	C1G—C2G—H2GC	109.5
O1D^ii—Ba4—O1C	149.07 (14)	H2GA—C2G—H2GC	109.5
O2K—Ba4—O2C	156.01 (15)	H2GB—C2G—H2GC	109.5
O1H—Ba4—O2C	96.91 (15)	C1H—O1H—Ba4	96.6 (3)
O1D^ii—Ba4—O2C	122.98 (13)	C1H—O1H—Ba1	149.8 (4)
O1C—Ba4—O2C	45.23 (12)	Ba4—O1H—Ba1	101.67 (13)
O2K—Ba4—O2H	72.40 (12)	C1H—O2H—Ba2	123.3 (4)
O1H—Ba4—O2H	46.20 (11)	C1H—O2H—Ba4	92.6 (3)
O1D^ii—Ba4—O2H	107.81 (12)	Ba2—O2H—Ba4	107.61 (13)
O1C—Ba4—O2H	63.66 (12)	C1H—O2H—Ba3	128.9 (4)
O2C—Ba4—O2H	106.85 (12)	Ba2—O2H—Ba3	100.27 (12)
O2K—Ba4—O1F	83.44 (14)	Ba4—O2H—Ba3	98.65 (11)
O1H—Ba4—O1F	177.56 (13)	O1H—C1H—O2H	124.0 (5)
O1D^ii—Ba4—O1F	102.57 (12)	O1H—C1H—C2H	118.8 (6)
O1C—Ba4—O1F	102.73 (15)	O2H—C1H—C2H	117.2 (5)
O2C—Ba4—O1F	81.24 (15)	C1H—C2H—H2HA	109.5
O2H—Ba4—O1F	135.83 (11)	C1H—C2H—H2HB	109.5
O2K—Ba4—O2F	107.99 (12)	H2HA—C2H—H2HB	109.5
O1H—Ba4—O2F	133.59 (12)	C1H—C2H—H2HC	109.5
O1D^ii—Ba4—O2F	72.32 (12)	H2HA—C2H—H2HC	109.5
O1C—Ba4—O2F	116.04 (12)	H2HB—C2H—H2HC	109.5
O2C—Ba4—O2F	72.79 (12)	C1I—O1I—Ba3	120.3 (4)
O2H—Ba4—O2F	179.61 (11)	C1I—O2I—Ba6	152.8 (5)
O1F—Ba4—O2F	44.36 (11)	O1I—C1I—O2I	123.0 (7)
O2K—Ba4—O1L^ii	134.83 (12)	O1I—C1I—C2I	117.6 (6)
O1H—Ba4—O1L^ii	65.28 (12)	O2I—C1I—C2I	119.3 (7)
O1D^ii—Ba4—O1L^ii	57.31 (11)	C1I—C2I—H2IA	109.5
O1C—Ba4—O1L^ii	96.37 (13)	C1I—C2I—H2IB	109.5
O2C—Ba4—O1L^ii	68.63 (14)	H2IA—C2I—H2IB	109.5
O2H—Ba4—O1L^ii	110.80 (11)	C1I—C2I—H2IC	109.5
O1F—Ba4—O1L^ii	112.45 (12)	H2IA—C2I—H2IC	109.5
O2F—Ba4—O1L^ii	68.94 (11)	H2IB—C2I—H2IC	109.5
O2K—Ba4—O1J	66.16 (12)	C1J—O1J—Ba6	125.3 (4)
O1H—Ba4—O1J	118.31 (11)	C1J—O1J—Ba3	92.7 (3)
O1D^ii—Ba4—O1J	142.69 (11)	Ba6—O1J—Ba3	121.13 (15)
O1C—Ba4—O1J	66.19 (13)	C1J—O1J—Ba4	121.2 (3)
O2C—Ba4—O1J	90.42 (14)	Ba6—O1J—Ba4	100.12 (12)
O2H—Ba4—O1J	73.02 (11)	Ba3—O1J—Ba4	93.10 (12)
O1F—Ba4—O1J	63.42 (11)	C1J—O2J—Ba2	118.5 (3)
O2F—Ba4—O1J	107.11 (11)	C1J—O2J—Ba3	97.3 (3)
O1L^ii—Ba4—O1J	159.00 (11)	Ba2—O2J—Ba3	99.45 (12)
O2F^iii—Ba5—O2E	141.70 (12)	C1J—O2J—Ba5	135.5 (4)
O2F^iii—Ba5—O2B	136.29 (12)	Ba2—O2J—Ba5	98.46 (11)
O2E—Ba5—O2B	80.70 (12)	Ba3—O2J—Ba5	100.13 (12)
O2F^iii—Ba5—O2W	92.40 (14)	O2J—C1J—O1J	122.5 (5)
O2E—Ba5—O2W	75.13 (14)	O2J—C1J—C2J	118.3 (5)
O2B—Ba5—O2W	89.97 (14)	O1J—C1J—C2J	119.2 (5)
O2F^iii—Ba5—O1L	73.29 (12)	C1J—C2J—H2JA	109.5
O2E—Ba5—O1L	111.15 (12)	C1J—C2J—H2JB	109.5
O2B—Ba5—O1L	105.76 (12)	H2JA—C2J—H2JB	109.5
O2W—Ba5—O1L	163.68 (14)	C1J—C2J—H2JC	109.5
O2F^iii—Ba5—O1E	138.19 (12)	H2JA—C2J—H2JC	109.5
O2E—Ba5—O1E	45.16 (11)	H2JB—C2J—H2JC	109.5
O2B—Ba5—O1E	74.31 (12)	C1K—O1K—Ba2	98.2 (4)
O2W—Ba5—O1E	119.54 (14)	C1K—O2K—Ba4	156.9 (4)
O1L—Ba5—O1E	70.22 (12)	C1K—O2K—Ba2	93.6 (4)
O2F^iii—Ba5—O2J	70.36 (11)	Ba4—O2K—Ba2	108.82 (14)
O2E—Ba5—O2J	141.09 (12)	O1K—C1K—O2K	122.4 (6)
O2B—Ba5—O2J	66.48 (11)	O1K—C1K—C2K	118.9 (6)
O2W—Ba5—O2J	84.19 (13)	O2K—C1K—C2K	118.6 (6)
O1L—Ba5—O2J	97.90 (11)	C1K—C2K—H2KA	109.5
O1E—Ba5—O2J	134.06 (11)	C1K—C2K—H2KB	109.5
O2F^iii—Ba5—O1D	72.89 (11)	H2KA—C2K—H2KB	109.5
O2E—Ba5—O1D	78.60 (12)	C1K—C2K—H2KC	109.5
O2B—Ba5—O1D	144.24 (12)	H2KA—C2K—H2KC	109.5
O2W—Ba5—O1D	112.18 (13)	H2KB—C2K—H2KC	109.5
O1L—Ba5—O1D	56.71 (11)	C1L—O1L—Ba1^iii	132.1 (4)
O1E—Ba5—O1D	70.39 (12)	C1L—O1L—Ba5	99.8 (3)
O2J—Ba5—O1D	140.24 (11)	Ba1^iii—O1L—Ba5	101.77 (13)
O2F^iii—Ba5—O2L	74.24 (12)	C1L—O1L—Ba4^iii	121.3 (4)
O2E—Ba5—O2L	136.21 (12)	Ba1^iii—O1L—Ba4^iii	97.60 (11)
O2B—Ba5—O2L	76.72 (12)	Ba5—O1L—Ba4^iii	97.35 (12)
O2W—Ba5—O2L	140.87 (13)	C1L—O2L—Ba3	143.6 (4)
O1L—Ba5—O2L	43.46 (11)	C1L—O2L—Ba2	115.6 (4)
O1E—Ba5—O2L	92.35 (11)	Ba3—O2L—Ba2	97.92 (12)
O2J—Ba5—O2L	56.71 (11)	C1L—O2L—Ba5	93.1 (3)
O1D—Ba5—O2L	98.99 (11)	Ba3—O2L—Ba5	98.07 (13)
O2F^iii—Ba5—O2D	80.41 (12)	Ba2—O2L—Ba5	95.05 (12)
O2E—Ba5—O2D	61.30 (12)	O1L—C1L—O2L	121.9 (5)
O2B—Ba5—O2D	139.97 (12)	O1L—C1L—C2L	119.4 (5)
O2W—Ba5—O2D	69.56 (13)	O2L—C1L—C2L	118.7 (6)
O1L—Ba5—O2D	99.65 (11)	C1L—C2L—H2LA	109.5
O1E—Ba5—O2D	86.17 (12)	C1L—C2L—H2LB	109.5
O2J—Ba5—O2D	139.66 (11)	H2LA—C2L—H2LB	109.5
O1D—Ba5—O2D	43.06 (11)	C1L—C2L—H2LC	109.5
O2L—Ba5—O2D	139.85 (11)	H2LA—C2L—H2LC	109.5
O2G^ii—Ba6—O2I	88.67 (16)	H2LB—C2L—H2LC	109.5
O2G^ii—Ba6—O2E^v	148.78 (14)	Ba6—O1W—H1WA	131 (4)
O2I—Ba6—O2E^v	111.41 (15)	Ba6—O1W—H1WB	114 (4)
O2G^ii—Ba6—O1F	85.98 (14)	H1WA—O1W—H1WB	111 (4)
O2I—Ba6—O1F	131.98 (16)	Ba5—O2W—H2WA	133 (4)
O2E^v—Ba6—O1F	96.54 (13)	Ba5—O2W—H2WB	114 (4)
O2G^ii—Ba6—O1W	75.60 (15)	H2WA—O2W—H2WB	112 (4)
O2I—Ba6—O1W	152.22 (18)	Ba1—O3W—H3WA	114 (5)
O2E^v—Ba6—O1W	75.99 (13)	Ba1—O3W—H3WB	126 (5)
O1F—Ba6—O1W	70.49 (14)	H3WA—O3W—H3WB	112 (4)
O2G^ii—Ba6—O2D^v	97.96 (14)	Ba1—O4W—H4WB	117 (10)
O2I—Ba6—O2D^v	76.06 (16)	Ba1—O4W—H4WA	124 (10)
O2E^v—Ba6—O2D^v	66.10 (13)	H4WB—O4W—H4WA	111 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2A^vi	0.85 (4)	1.88 (4)	2.728 (6)	173 (8)
O1W—H1WB···O1K^ii	0.85 (4)	1.95 (4)	2.731 (6)	153 (7)
O2W—H2WA···O2B^v	0.85 (4)	2.26 (4)	3.015 (6)	149 (6)
O2W—H2WB···O2I^v	0.85 (4)	1.93 (4)	2.740 (7)	158 (8)
O3W—H3WA···O1G	0.85 (4)	1.91 (4)	2.746 (6)	170 (7)
O3W—H3WB···O1I^i	0.85 (4)	1.91 (4)	2.702 (7)	155 (6)
O4W—H4WA···O1E^i	0.85 (4)	2.05 (5)	2.885 (19)	166 (15)
O4W—H4WB···O1B^ii	0.85 (4)	2.33 (7)	3.130 (17)	157 (18)

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