Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetra­aza­cyclo­tetra­cosa-1(24),5,7,9,12,17,20,22-octa­ene]bis­(perchlorato-κ²O,O′)barium(II) monohydrate

The title complex, [Ba(ClO₄)₂(C₂₀H₂₂N₆)(H₂O)]·H₂O, contains an 11-coordinate barium ion, coordinated by a folded hexa­dentate macrocycle, two bidentate perchlorate anions and a water mol­ecule. The coordinated water mol­ecule and one of the perchlorate anions are disordered about a twofold axis running through the complex. Hydrogen-bonded sheets are linked in the third dimension by π–π stacking (the mean interplanar distance is 3.441 Å).

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.003 Å
• H-atom completeness 85%
• Disorder in main residue
• R factor = 0.023
• wR factor = 0.057
• Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O2W     ..       2.76 Ang.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cl2
PLAT301_ALERT_3_C Main Residue  Disorder .........................      25.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O2W     ..       2.85 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2
              O

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C20 H26 Ba1 Cl2 N6 O10
            Atom count from the _atom_site data:  C20 H22 Ba1 Cl2 N6 O10
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C20 H26 Ba Cl2 N6 O10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         80.00     80.00    0.00
           H        104.00     88.00   16.00
           Ba         4.00      4.00    0.00
           Cl         8.00      8.00    0.00
           N         24.00     24.00    0.00
           O         40.00     40.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3

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

   5 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

S1. Comment

The stucture of the title compound, [Ba(C₂₀H₂₂N₆)(ClO₄)₂(H₂O)].H₂O, (I), was solved in C2/c and is shown in Fig. 1. The barium ion is 11-coordinate; it is bonded to all six N donors of the macrocycle, which is folded to accommodate the metal (N1—Ba—N1ⁱ , 130.69 (6)°). Two bidentate perchlorate anions are also coordinated, one on each side of the macrocycle, and the coordination sphere is completed by a water molecule (O1W) on the convex side. A non-coordinated water molecule (O2W) is H-bonded to O1W and to the perchlorate ion. A 2-fold axis runs through Ba1 and Cl1 and this requires that the perchlorate/water assembly on the convex face of the macrocycle is disordered with equal occupancy of two positions related by the 2-fold axis, as shown in Fig. 2. There is also a minor disorder in the saturated portion of the macrocycle at C9; this was modelled as 9:1 occupancy of two related sites.

The water molecules link the complex molecules into two-dimensional sheets perpendicular to a through further H-bonding (Table 1). The disorder of the groups coordinated on the convex face of the macrocycle gives rise to two possible H-bonding nets related by a 2-fold axis, one of these is shown in Fig. 3. The principal interaction between adjacent layers is π-π stacking of the pyridine-imine unit with the same section of an adjacent molecule under symmetry operation (iv) -x - 1/2, -y + 3/2, -z + 1 (Fig. 4). The mean interplanar distance between the overlapping sections (N1, N2, C1 – C6) is 3.441 Å. Interactions between layers are not affected significantly by the disorder within the two-dimensional H-bonded sheets, so the structure can be viewed as a random stack of the two H-bonded layers.

The structure was initially solved in Cc as the statistics indicated a non-centrosymmetric space group (possibly an artefact due to the presence of the heavy Ba atom). There was disorder evident on the convex side of the macrocycle, racemic twinning was indicated, the Flack parameter refined to 0.43 (2), and the anisotropic refinement required a series of restraints to prevent atoms going non-positive definite. Hence, the centrosymmetric solution was preferred.

Related literature

In 1990, the structure of a complex formulated as [Ba(C₂₀H₂₂N₆)(ClO₄)₂(C₂H₅OH)], (II), was determined at ambient temperature and refined in space group Aa to a value of R = 0.080 for data with I > 2σ(I) (Harding et al., 1990). Low-temperature data for the title complex gave a unit cell apparently isomorphous with that of (II) and a similar solution in Cc, but the refinement was poor (see Supplementary Material). Solution in C2/c, however, gave a much better refinement for a model with disorder between one coordinated perchlorate anion and a coordinated water molecule across the twofold axis. While it is possible that both the title complex and (II) could differ in the coordinated solvent present and still have very similar unit cells, it is also possible that the complexes are the same and that the earlier structure should be re-interpreted.

S2. Experimental

Complex (I), [Ba(C₂₀H₂₂N₆)(ClO₄)₂(H₂O)]H₂O, was prepared as reported previously (Harding et al., 1990) and recrystallized from CH₃CN by slow diffusion of Et₂O to yield colourless crystals.

S3. Refinement

H atoms bonded to C were inserted at calculated positions with C—H distances of 0.99 and 0.95 Å for saturated and unsaturated C atoms, respectively; they were refined using a riding model with U_iso(H) = 1.2U_eq(C). The H atoms bonded to partial occupancy O atoms were not located or included in the model.

Computing details

Data collection: APEX2 (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. Perspective view of complex (I); displacement ellipsoids are drawn at the 50% probability level and H-bonds are indicated by dashed lines. For clarity only one component of the disorder is shown and the H atoms are omitted. [Symmetry code (i) -x, y, -z + 3/2]
	Fig. 2. Perspective view showing the two components of the disorder related by the 2-fold axis through Ba1 and Cl1 [Symmetry code (i) -x, y, -z + 3/2]. Dashed lines indicate H-bonds: O1W···O2W 2.761 (6) Å; O2W···O6 2.904 (5) Å.
	Fig. 3. Packing diagram viewed perpendicular to a, showing the two-dimensional H-bonded sheets. Only one component of the disorder is shown.
	Fig. 4. The π-π stacking between pyridine diimine groups viewed perpendicular to the N1—C5 ring. H atoms and non-macrocyclic ligands omitted for clarity. [Symmetry code (iv) -x - 1/2, -y + 3/2, -z + 1]

Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa- 1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato- κ²O,O')barium(II) monohydrate

Crystal data

[Ba(ClO4)2(C20H22N6)(H2O)]·H2O	F(000) = 1432
Mr = 718.71	Dx = 1.771 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 9994 reflections
a = 14.5247 (8) Å	θ = 2.4–31.7°
b = 12.0634 (6) Å	µ = 1.74 mm^−1
c = 15.8698 (8) Å	T = 150 K
β = 104.157 (1)°	Triangular prism, colourless
V = 2696.2 (2) Å^3	0.51 × 0.31 × 0.13 mm
Z = 4

Data collection

Bruker APEXII diffractometer	4334 independent reflections
Radiation source: fine-focus sealed tube	4120 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
φ and ω scans	θmax = 31.9°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −21→21
Tmin = 0.472, Tmax = 0.806	k = −17→17
16000 measured reflections	l = −23→23

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) = 0.057	H-atom parameters constrained
S = 1.19	w = 1/[σ^2(Fo^2) + (0.0204P)^2 + 4.1932P] where P = (Fo^2 + 2Fc^2)/3
4334 reflections	(Δ/σ)max = 0.002
213 parameters	Δρmax = 0.69 e Å^−3
3 restraints	Δρmin = −0.63 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)
Ba1	0.0000	0.788958 (11)	0.7500	0.01874 (4)
N1	−0.10892 (11)	0.68917 (13)	0.59159 (10)	0.0238 (3)
C1	−0.06707 (14)	0.65105 (15)	0.53091 (12)	0.0256 (3)
C2	−0.11248 (16)	0.57923 (18)	0.46426 (13)	0.0338 (4)
H2	−0.0805	0.5533	0.4225	0.041*
C3	−0.20456 (17)	0.54690 (18)	0.46044 (15)	0.0381 (5)
H3	−0.2369	0.4977	0.4163	0.046*
C4	−0.24903 (15)	0.58707 (17)	0.52181 (15)	0.0352 (4)
H4	−0.3127	0.5669	0.5200	0.042*
C5	−0.19879 (13)	0.65772 (15)	0.58645 (13)	0.0267 (4)
C6	−0.24753 (13)	0.70665 (17)	0.64921 (14)	0.0302 (4)
H6	−0.3125	0.6892	0.6436	0.036*
N2	−0.20673 (11)	0.77051 (14)	0.70992 (11)	0.0266 (3)
C7	−0.26778 (15)	0.8175 (2)	0.76233 (14)	0.0356 (4)	0.90
H7A	−0.3350	0.8113	0.7297	0.043*	0.90
H7B	−0.2529	0.8972	0.7726	0.043*	0.90
C8	−0.25451 (17)	0.7586 (2)	0.84939 (17)	0.0383 (5)	0.90
H8A	−0.3117	0.7722	0.8714	0.046*	0.90
H8B	−0.2511	0.6779	0.8394	0.046*	0.90
C9	−0.16824 (16)	0.7917 (2)	0.91937 (15)	0.0407 (5)	0.90
H9A	−0.1659	0.8736	0.9230	0.049*	0.90
H9B	−0.1760	0.7636	0.9758	0.049*	0.90
C7'	−0.26778 (15)	0.8175 (2)	0.76233 (14)	0.0356 (4)	0.10
H7'1	−0.3091	0.7577	0.7752	0.043*	0.10
H7'2	−0.3095	0.8740	0.7270	0.043*	0.10
C8'	−0.2141 (14)	0.8725 (14)	0.8508 (9)	0.032 (4)*	0.10
H8'1	−0.1647	0.9230	0.8396	0.038*	0.10
H8'2	−0.2598	0.9178	0.8730	0.038*	0.10
C9'	−0.16824 (16)	0.7917 (2)	0.91937 (15)	0.0407 (5)	0.10
H9'1	−0.1576	0.8276	0.9770	0.049*	0.10
H9'2	−0.2113	0.7279	0.9185	0.049*	0.10
N3	−0.07714 (12)	0.75158 (15)	0.90665 (11)	0.0275 (3)
C10	−0.02915 (14)	0.69174 (16)	0.96740 (12)	0.0280 (4)
H10	−0.0564	0.6722	1.0140	0.034*
Cl1	0.0000	0.48758 (5)	0.7500	0.02468 (12)
O1	−0.07104 (10)	0.55775 (11)	0.77253 (10)	0.0303 (3)
O2	−0.04305 (13)	0.41910 (14)	0.67689 (12)	0.0444 (4)
Cl2	−0.00155 (6)	1.03329 (8)	0.62396 (6)	0.02486 (16)	0.50
O5	−0.0806 (3)	0.9790 (3)	0.6470 (2)	0.0381 (8)	0.50
O6	−0.0092 (3)	1.1495 (3)	0.6331 (2)	0.0408 (7)	0.50
O7	0.0840 (2)	0.9913 (3)	0.6816 (2)	0.0342 (6)	0.50
O8	−0.0029 (4)	1.0072 (4)	0.5355 (2)	0.0576 (11)	0.50
O1W	0.0299 (4)	0.9723 (3)	0.8653 (2)	0.0476 (10)	0.50
O2W	−0.0057 (4)	1.1901 (4)	0.8142 (3)	0.0690 (13)	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.02017 (7)	0.01853 (7)	0.01998 (7)	0.000	0.00965 (5)	0.000
N1	0.0224 (7)	0.0224 (7)	0.0265 (7)	0.0014 (5)	0.0054 (5)	−0.0012 (5)
C1	0.0281 (8)	0.0230 (8)	0.0245 (8)	0.0044 (7)	0.0042 (7)	−0.0026 (6)
C2	0.0399 (11)	0.0295 (9)	0.0289 (9)	0.0056 (8)	0.0024 (8)	−0.0071 (7)
C3	0.0404 (11)	0.0286 (10)	0.0378 (11)	−0.0005 (8)	−0.0049 (9)	−0.0072 (8)
C4	0.0270 (9)	0.0284 (9)	0.0449 (12)	−0.0020 (8)	−0.0014 (8)	−0.0016 (8)
C5	0.0219 (8)	0.0226 (8)	0.0338 (9)	0.0016 (6)	0.0035 (7)	0.0016 (7)
C6	0.0186 (8)	0.0313 (9)	0.0411 (11)	0.0017 (7)	0.0083 (7)	0.0053 (8)
N2	0.0225 (7)	0.0299 (8)	0.0301 (8)	0.0078 (6)	0.0115 (6)	0.0064 (6)
C7	0.0272 (9)	0.0482 (12)	0.0351 (10)	0.0139 (9)	0.0151 (8)	0.0067 (9)
C8	0.0255 (10)	0.0550 (15)	0.0400 (12)	0.0071 (10)	0.0189 (9)	0.0136 (11)
C9	0.0325 (10)	0.0636 (15)	0.0322 (10)	0.0116 (10)	0.0201 (8)	0.0035 (10)
C7'	0.0272 (9)	0.0482 (12)	0.0351 (10)	0.0139 (9)	0.0151 (8)	0.0067 (9)
C9'	0.0325 (10)	0.0636 (15)	0.0322 (10)	0.0116 (10)	0.0201 (8)	0.0035 (10)
N3	0.0253 (7)	0.0348 (8)	0.0258 (7)	0.0016 (6)	0.0131 (6)	0.0015 (6)
C10	0.0307 (9)	0.0322 (9)	0.0235 (8)	−0.0059 (7)	0.0115 (7)	0.0018 (7)
Cl1	0.0260 (3)	0.0175 (2)	0.0348 (3)	0.000	0.0156 (2)	0.000
O1	0.0296 (7)	0.0251 (6)	0.0411 (8)	0.0065 (5)	0.0178 (6)	0.0012 (6)
O2	0.0469 (9)	0.0358 (8)	0.0572 (10)	−0.0167 (7)	0.0258 (8)	−0.0204 (8)
Cl2	0.0288 (4)	0.0247 (4)	0.0219 (4)	−0.0025 (3)	0.0077 (3)	0.0058 (3)
O5	0.0302 (16)	0.0428 (19)	0.0391 (18)	−0.0088 (14)	0.0041 (14)	0.0120 (14)
O6	0.059 (2)	0.0259 (15)	0.0359 (17)	0.0034 (14)	0.0078 (15)	0.0003 (13)
O7	0.0227 (13)	0.0346 (15)	0.0444 (17)	0.0007 (11)	0.0065 (12)	0.0083 (13)
O8	0.095 (3)	0.055 (2)	0.0287 (16)	0.011 (2)	0.0268 (19)	0.0088 (15)
O1W	0.091 (3)	0.0312 (18)	0.0255 (16)	−0.004 (2)	0.022 (2)	−0.0022 (13)
O2W	0.093 (4)	0.050 (2)	0.065 (3)	0.002 (2)	0.022 (3)	−0.003 (2)

Geometric parameters (Å, º)

Ba1—O1W	2.836 (4)	N2—C7	1.470 (2)
Ba1—N1	2.8856 (16)	C7—C8	1.523 (3)
Ba1—O5	2.893 (4)	C7—H7A	0.9900
Ba1—N2	2.9217 (16)	C7—H7B	0.9900
Ba1—N3	3.0002 (15)	C8—C9	1.511 (4)
Ba1—O1	3.0253 (14)	C8—H8A	0.9900
Ba1—O7	3.045 (3)	C8—H8B	0.9900
N1—C1	1.340 (2)	C9—N3	1.469 (3)
N1—C5	1.342 (2)	C9—H9A	0.9900
C1—C2	1.401 (3)	C9—H9B	0.9900
C1—C10^i	1.475 (3)	C8'—H8'1	0.9900
C2—C3	1.380 (3)	C8'—H8'2	0.9900
C2—H2	0.9500	N3—C10	1.268 (3)
C3—C4	1.381 (3)	C10—H10	0.9500
C3—H3	0.9500	Cl1—O2	1.4369 (17)
C4—C5	1.395 (3)	Cl1—O1	1.4455 (13)
C4—H4	0.9500	Cl2—O6	1.416 (3)
C5—C6	1.479 (3)	Cl2—O8	1.435 (3)
C6—N2	1.262 (3)	Cl2—O7	1.442 (3)
C6—H6	0.9500	Cl2—O5	1.444 (3)
O1W—Ba1—N1	148.48 (11)	N1—C1—C2	122.83 (19)
O1W—Ba1—N1^i	78.38 (9)	N1—C1—C10^i	117.85 (16)
N1—Ba1—N1^i	130.69 (6)	C2—C1—C10^i	119.24 (18)
O1W—Ba1—O5^i	16.22 (10)	C3—C2—C1	118.7 (2)
N1—Ba1—O5^i	152.02 (8)	C3—C2—H2	120.7
O1W—Ba1—O5	73.93 (10)	C1—C2—H2	120.7
N1—Ba1—O5	77.19 (8)	C2—C3—C4	119.02 (19)
N1^i—Ba1—O5	152.02 (8)	C2—C3—H3	120.5
O5^i—Ba1—O5	75.11 (15)	C4—C3—H3	120.5
O1W—Ba1—N2	100.79 (12)	C3—C4—C5	118.8 (2)
N1—Ba1—N2	57.54 (5)	C3—C4—H4	120.6
N1^i—Ba1—N2	118.24 (4)	C5—C4—H4	120.6
O5^i—Ba1—N2	115.84 (8)	N1—C5—C4	122.92 (19)
O5—Ba1—N2	71.63 (8)	N1—C5—C6	117.70 (17)
O1W—Ba1—N2^i	86.08 (12)	C4—C5—C6	119.26 (18)
N1—Ba1—N2^i	118.24 (4)	N2—C6—C5	123.03 (17)
O5—Ba1—N2^i	115.84 (8)	N2—C6—H6	118.5
N2—Ba1—N2^i	171.27 (6)	C5—C6—H6	118.5
O1W—Ba1—N3	67.18 (9)	C6—N2—C7	115.58 (18)
N1—Ba1—N3	115.02 (5)	C6—N2—Ba1	118.57 (12)
N1^i—Ba1—N3	56.75 (4)	C7—N2—Ba1	125.28 (13)
O5^i—Ba1—N3	80.34 (9)	N2—C7—C8	111.95 (18)
O5—Ba1—N3	113.95 (9)	N2—C7—H7A	109.2
N2—Ba1—N3	66.22 (5)	C8—C7—H7A	109.2
N2^i—Ba1—N3	112.35 (5)	N2—C7—H7B	109.2
O1W—Ba1—N3^i	128.49 (9)	C8—C7—H7B	109.2
N1—Ba1—N3^i	56.75 (4)	H7A—C7—H7B	107.9
O5—Ba1—N3^i	80.34 (9)	C9—C8—C7	116.2 (2)
N2—Ba1—N3^i	112.35 (5)	C9—C8—H8A	108.2
N3—Ba1—N3^i	162.71 (7)	C7—C8—H8A	108.2
O1W—Ba1—O1	130.24 (8)	C9—C8—H8B	108.2
N1—Ba1—O1	65.68 (4)	C7—C8—H8B	108.2
N1^i—Ba1—O1	69.06 (4)	H8A—C8—H8B	107.4
O5^i—Ba1—O1	140.06 (9)	N3—C9—C8	115.15 (19)
O5—Ba1—O1	134.03 (7)	N3—C9—H9A	108.5
N2—Ba1—O1	66.01 (4)	C8—C9—H9A	108.5
N2^i—Ba1—O1	105.43 (4)	N3—C9—H9B	108.5
N3—Ba1—O1	63.66 (4)	C8—C9—H9B	108.5
N3^i—Ba1—O1	99.59 (4)	H9A—C9—H9B	107.5
O1W—Ba1—O1^i	142.43 (10)	H8'1—C8'—H8'2	107.6
N1—Ba1—O1^i	69.06 (4)	C10—N3—C9	115.43 (17)
O5—Ba1—O1^i	140.06 (9)	C10—N3—Ba1	117.93 (12)
N2—Ba1—O1^i	105.43 (4)	C9—N3—Ba1	126.58 (13)
N3—Ba1—O1^i	99.59 (4)	N3—C10—C1^i	123.05 (17)
O1—Ba1—O1^i	45.57 (5)	N3—C10—H10	118.5
O1W—Ba1—O7^i	32.46 (13)	C1^i—C10—H10	118.5
O1W—Ba1—O7	65.97 (10)	O2—Cl1—O2^i	109.81 (16)
N1—Ba1—O7^i	117.57 (6)	O2—Cl1—O1	109.90 (10)
N1—Ba1—O7	101.89 (7)	O2^i—Cl1—O1	109.45 (9)
O5—Ba1—O7	45.97 (9)	O1^i—Cl1—O1	108.31 (12)
O5—Ba1—O7^i	54.82 (11)	Cl1—O1—Ba1	103.06 (7)
N2—Ba1—O7^i	70.05 (6)	O6—Cl2—O8	109.6 (2)
N2—Ba1—O7	117.60 (6)	O6—Cl2—O7	111.0 (2)
N3—Ba1—O7^i	64.02 (7)	O8—Cl2—O7	110.3 (2)
N3—Ba1—O7	132.77 (7)	O6—Cl2—O5	109.6 (2)
O1—Ba1—O7^i	121.28 (6)	O8—Cl2—O5	109.1 (3)
O1—Ba1—O7	163.58 (7)	O7—Cl2—O5	107.18 (19)
C1—N1—C5	117.70 (16)	Cl2—O5—Ba1	105.37 (18)
C1—N1—Ba1	121.39 (12)	Cl2—O7—Ba1	98.60 (14)
C5—N1—Ba1	119.25 (12)

Symmetry code: (i) −x, y, −z+3/2.