Poly[triaqua­tri-μ-hippurato-hippuratodibarium]

Natarajan, S.; Dhas, S.A.M.B.; Suresh, J.; Krishnakumar, R.V.

doi:10.1107/S1600536807017722

Poly[triaquatri-μ-hippurato-hippuratodibarium]

S. Natarajan, S. A. M. B. Dhas, J. Suresh and R. V. Krishnakumar

The title compound, [Ba₂(C₉H₈NO₃)₄(H₂O)₃], has two Ba atoms and four hippurate ligands in the asymmetric unit of the structure, along with three water molecules. The coordination polyhedra around the two Ba atoms can be described as one involving nine O atoms in a distorted monocapped square antiprism and the other involving ten O atoms in a pentagonal pyramid placed over a distorted rectangle. There are numerous N—H

O and O—H

O bonds in the crystal structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807017722/om2113sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807017722/om2113Isup2.hkl Contains datablock I

CCDC reference: 647293

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.008 Å
R factor = 0.037
wR factor = 0.101
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.30 Ratio
PLAT420_ALERT_2_B D-H Without Acceptor       O2W    -   H2B    ...          ?

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O11
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O21
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C42
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.15
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         81
            O42 -BA2 -C31 -C32    19.00 10.00   2.566   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         82
            O33 -BA2 -C31 -C32  -139.00 10.00   2.556   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         83
            O32 -BA2 -C31 -C32  -113.00 10.00   2.556   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         84
            O11 -BA2 -C31 -C32   116.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         85
            O32 -BA2 -C31 -C32   -75.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         86
            O3W -BA2 -C31 -C32    18.00  0.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         87
            O1W -BA2 -C31 -C32   -50.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         88
            O31 -BA2 -C31 -C32   109.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         89
            O12 -BA2 -C31 -C32    88.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         90
            O22 -BA2 -C31 -C32    25.00 10.00   1.455   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         91
            C11 -BA2 -C31 -C32   103.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         94
            BA2 -C31 -C32 -N31    32.00 10.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        127
            O31 -BA1 -C41 -C42   116.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        128
            O41 -BA1 -C41 -C42  -119.00  4.00   2.666   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        129
            O42 -BA1 -C41 -C42    18.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        130
            O22 -BA1 -C41 -C42   -53.00  4.00   2.666   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        131
            O21 -BA1 -C41 -C42   169.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        132
            O12 -BA1 -C41 -C42    89.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        133
            O41 -BA1 -C41 -C42  -163.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        134
            O12 -BA1 -C41 -C42    18.00  4.00   2.566   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        135
            O2W -BA1 -C41 -C42   -56.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        136
            BA2 -BA1 -C41 -C42    -5.00  4.00   2.566   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        137
            BA1 -BA1 -C41 -C42  -132.00  4.00   2.666   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        140
            BA1 -C41 -C42 -N41  -159.00  4.00   1.555   1.555   1.555   1.555
PLAT731_ALERT_1_C Bond    Calc   4.3875(5), Rep   4.3875(2) ......       2.50 su-Ra
              BA1  -BA2     1.555   2.566
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.858(10) ......       4.00 su-Ra
              O1W  -H1A     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.851(10) ......       3.00 su-Ra
              O1W  -H1B     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.87(4), Rep   0.861(10) ......       4.00 su-Ra
              O2W  -H2A     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.861(10) ......       4.00 su-Ra
              O2W  -H2B     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.856(10) ......       4.00 su-Ra
              O3W  -H3A     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.857(10) ......       4.00 su-Ra
              O3W  -H3B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.87(4), Rep   0.861(10) ......       4.00 su-Ra
              O2W  -H2A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.861(10) ......       4.00 su-Ra
              O2W  -H2B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.858(10) ......       4.00 su-Ra
              O1W  -H1A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.851(10) ......       3.00 su-Ra
              O1W  -H1B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.857(10) ......       4.00 su-Ra
              O3W  -H3B     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.856(10) ......       4.00 su-Ra
              O3W  -H3A     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.93(4), Rep   1.934(16) ......       2.50 su-Ra
              H2A  -O13     1.555   2.566
PLAT736_ALERT_1_C H...A   Calc     2.05(4), Rep   2.043(12) ......       3.33 su-Ra
              H1A  -O3W     1.555   2.556
PLAT736_ALERT_1_C H...A   Calc     2.03(4), Rep   2.023(18) ......       2.22 su-Ra
              H3B  -O43     1.555   1.545
PLAT736_ALERT_1_C H...A   Calc     1.94(3), Rep   1.942(11) ......       2.73 su-Ra
              H3A  -O21     1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

  21 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
  26 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Poly[triaquatri-µ-hippurato-hippuratodibarium] top

Crystal data top

[Ba₂(C₉H₈NO₃)₄(H₂O)₃]	Z = 2
M_r = 1041.37	F(000) = 1238
Triclinic, P1	D_x = 1.778 Mg m⁻³
a = 8.6447 (7) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.0825 (4) Å	Cell parameters from 25 reflections
c = 21.0332 (9) Å	θ = 2–25°
α = 75.974 (8)°	µ = 2.09 mm⁻¹
β = 88.987 (9)°	T = 293 K
γ = 84.435 (6)°	Block, colourless
V = 1945.76 (19) Å³	0.19 × 0.16 × 0.11 mm

Data collection top

Nonius MACH3 four-circle diffractometer	6118 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.029
Graphite monochromator	θ_max = 25.1°, θ_min = 2.4°
ω scans	h = −1→10
Absorption correction: ψ scan (North et al., 1968)	k = −13→13
T_min = 0.679, T_max = 0.795	l = −25→25
8368 measured reflections	3 standard reflections every 60 min
6866 independent reflections	intensity decay: none

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.101	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ²(F_o²) + (0.0768P)² + 1.3028P] where P = (F_o² + 2F_c²)/3
6866 reflections	(Δ/σ)_max < 0.001
538 parameters	Δρ_max = 2.46 e Å⁻³
6 restraints	Δρ_min = −2.11 e Å⁻³

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Ba1	0.26429 (2)	0.439869 (17)	0.524939 (9)	0.01998 (9)
Ba2	−0.06200 (2)	0.205893 (17)	0.437049 (9)	0.02093 (9)
C11	0.0554 (4)	0.4764 (3)	0.36587 (17)	0.0253 (7)
C12	0.1448 (5)	0.5861 (4)	0.33462 (18)	0.0326 (8)
H12A	0.0986	0.6590	0.3483	0.039*
H12B	0.2505	0.5687	0.3514	0.039*
C13	0.0478 (5)	0.7000 (4)	0.22683 (19)	0.0321 (8)
C14	0.0668 (5)	0.7313 (4)	0.1536 (2)	0.0396 (10)
C15	−0.0552 (7)	0.7982 (6)	0.1163 (2)	0.0651 (16)
H15	−0.1457	0.8218	0.1366	0.078*
C16	−0.0450 (8)	0.8311 (7)	0.0484 (3)	0.079 (2)
H16	−0.1290	0.8759	0.0236	0.095*
C17	0.0855 (8)	0.7986 (7)	0.0182 (2)	0.077 (2)
H17	0.0909	0.8189	−0.0273	0.093*
C18	0.2093 (8)	0.7360 (7)	0.0549 (3)	0.0762 (19)
H18	0.3003	0.7150	0.0341	0.091*
C19	0.2021 (6)	0.7028 (6)	0.1228 (2)	0.0573 (14)
H19	0.2884	0.6615	0.1473	0.069*
C21	0.5337 (4)	0.3469 (3)	0.39227 (18)	0.0245 (7)
C22	0.5066 (5)	0.3074 (4)	0.32942 (18)	0.0358 (9)
H22A	0.5211	0.2169	0.3388	0.043*
H22B	0.3992	0.3327	0.3160	0.043*
C23	0.5509 (5)	0.4423 (4)	0.2228 (2)	0.0429 (11)
C24	0.6502 (6)	0.4726 (4)	0.1633 (2)	0.0427 (10)
C25	0.8083 (7)	0.4578 (6)	0.1664 (3)	0.0695 (17)
H25	0.8596	0.4277	0.2064	0.083*
C26	0.8917 (8)	0.4887 (7)	0.1082 (3)	0.092 (2)
H26	0.9998	0.4801	0.1098	0.110*
C27	0.8174 (9)	0.5315 (7)	0.0489 (3)	0.086 (2)
H27	0.8751	0.5504	0.0106	0.103*
C28	0.6611 (9)	0.5462 (9)	0.0458 (3)	0.099 (3)
H28	0.6103	0.5761	0.0056	0.118*
C29	0.5774 (8)	0.5166 (7)	0.1029 (3)	0.083 (2)
H29	0.4694	0.5263	0.1008	0.100*
C31	0.1174 (4)	0.1161 (3)	0.57677 (17)	0.0230 (7)
C32	0.1990 (4)	0.0743 (4)	0.64381 (18)	0.0300 (8)
H32A	0.2831	0.0108	0.6418	0.036*
H32B	0.2443	0.1451	0.6529	0.036*
C33	0.0700 (5)	−0.0933 (4)	0.71590 (17)	0.0299 (8)
C34	−0.0348 (5)	−0.1290 (4)	0.77313 (19)	0.0369 (9)
C35	−0.0538 (6)	−0.0601 (5)	0.8205 (2)	0.0498 (12)
H35	0.0003	0.0098	0.8170	0.060*
C36	−0.1513 (7)	−0.0944 (6)	0.8721 (2)	0.0649 (16)
H36	−0.1649	−0.0474	0.9032	0.078*
C37	−0.2295 (7)	−0.1992 (7)	0.8779 (3)	0.074 (2)
H37	−0.2945	−0.2237	0.9135	0.089*
C38	−0.2120 (7)	−0.2668 (6)	0.8318 (3)	0.0730 (18)
H38	−0.2665	−0.3366	0.8359	0.088*
C39	−0.1145 (5)	−0.2335 (5)	0.7789 (2)	0.0489 (11)
H39	−0.1028	−0.2805	0.7477	0.059*
C41	0.3319 (4)	0.7072 (3)	0.43498 (18)	0.0257 (8)
C42	0.3550 (6)	0.8380 (4)	0.3956 (2)	0.0453 (11)
H42A	0.2554	0.8879	0.3904	0.054*
H42B	0.4229	0.8754	0.4200	0.054*
C43	0.4363 (4)	0.9552 (4)	0.29239 (19)	0.0318 (8)
C44	0.5012 (5)	0.9639 (4)	0.2252 (2)	0.0372 (9)
C45	0.4873 (6)	0.8751 (5)	0.1905 (2)	0.0540 (13)
H45	0.4459	0.8009	0.2105	0.065*
C46	0.5344 (8)	0.8957 (7)	0.1260 (3)	0.0744 (18)
H46	0.5210	0.8370	0.1021	0.089*
C47	0.6013 (7)	1.0037 (7)	0.0970 (3)	0.0758 (19)
H47	0.6325	1.0177	0.0535	0.091*
C48	0.6216 (7)	1.0892 (6)	0.1316 (3)	0.0677 (17)
H48	0.6695	1.1606	0.1122	0.081*
C49	0.5719 (6)	1.0712 (5)	0.1954 (2)	0.0521 (12)
H49	0.5854	1.1308	0.2188	0.063*
N11	0.1504 (4)	0.6165 (3)	0.26337 (15)	0.0323 (7)
H11	0.2224	0.5792	0.2444	0.039*
N21	0.6058 (4)	0.3572 (3)	0.27472 (15)	0.0340 (7)
H21	0.7028	0.3305	0.2763	0.041*
N31	0.0975 (4)	0.0251 (3)	0.69721 (15)	0.0337 (8)
H31	0.0523	0.0763	0.7181	0.040*
N41	0.4209 (4)	0.8427 (3)	0.33120 (16)	0.0325 (7)
H41	0.4490	0.7757	0.3186	0.039*
O1W	−0.3355 (3)	0.0756 (3)	0.46652 (15)	0.0387 (7)
O2W	0.2923 (4)	0.3588 (3)	0.66842 (16)	0.0465 (8)
O3W	0.2582 (3)	0.1289 (3)	0.42006 (15)	0.0373 (7)
O11	0.0145 (5)	0.4077 (3)	0.33308 (15)	0.0517 (9)
O12	0.0290 (3)	0.4618 (2)	0.42733 (12)	0.0288 (6)
O13	−0.0611 (4)	0.7541 (3)	0.25140 (14)	0.0443 (7)
O21	0.4332 (3)	0.3191 (3)	0.43606 (14)	0.0392 (7)
O22	0.6540 (3)	0.3976 (3)	0.39754 (13)	0.0341 (6)
O23	0.4169 (5)	0.4917 (5)	0.2204 (2)	0.0914 (17)
O31	0.1566 (3)	0.2141 (2)	0.53906 (13)	0.0316 (6)
O32	0.0224 (3)	0.0489 (2)	0.56277 (12)	0.0273 (5)
O33	0.1283 (3)	−0.1727 (2)	0.68746 (13)	0.0340 (6)
O41	0.4321 (3)	0.6192 (2)	0.43194 (13)	0.0297 (6)
O42	0.2128 (3)	0.6948 (2)	0.46899 (13)	0.0312 (6)
O43	0.3952 (4)	1.0520 (3)	0.30970 (14)	0.0422 (7)
H1A	−0.315 (7)	0.016 (4)	0.5006 (18)	0.067 (18)*
H1B	−0.426 (3)	0.103 (4)	0.476 (2)	0.047 (14)*
H2A	0.218 (4)	0.333 (5)	0.695 (2)	0.061 (17)*
H2B	0.309 (8)	0.433 (3)	0.670 (3)	0.09 (2)*
H3A	0.313 (4)	0.186 (3)	0.426 (2)	0.034 (12)*
H3B	0.286 (6)	0.115 (5)	0.3831 (14)	0.060 (17)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.01575 (13)	0.01466 (13)	0.02933 (14)	0.00120 (8)	0.00406 (9)	−0.00628 (9)
Ba2	0.01823 (13)	0.01523 (13)	0.02906 (14)	0.00126 (9)	0.00398 (9)	−0.00619 (9)
C11	0.0232 (18)	0.0194 (17)	0.0317 (19)	0.0021 (14)	0.0033 (14)	−0.0051 (14)
C12	0.036 (2)	0.032 (2)	0.0298 (19)	−0.0092 (17)	0.0071 (16)	−0.0054 (16)
C13	0.036 (2)	0.0250 (19)	0.035 (2)	−0.0027 (17)	0.0102 (17)	−0.0072 (16)
C14	0.046 (2)	0.036 (2)	0.033 (2)	0.0071 (19)	0.0065 (18)	−0.0057 (17)
C15	0.059 (3)	0.082 (4)	0.043 (3)	0.033 (3)	0.001 (2)	−0.009 (3)
C16	0.072 (4)	0.106 (5)	0.041 (3)	0.035 (4)	−0.004 (3)	−0.001 (3)
C17	0.079 (4)	0.109 (5)	0.029 (2)	0.018 (4)	0.002 (3)	0.001 (3)
C18	0.068 (4)	0.104 (5)	0.042 (3)	0.024 (4)	0.017 (3)	−0.005 (3)
C19	0.050 (3)	0.071 (4)	0.041 (3)	0.016 (3)	0.008 (2)	−0.003 (2)
C21	0.0245 (19)	0.0144 (16)	0.0330 (19)	0.0042 (14)	0.0043 (15)	−0.0054 (14)
C22	0.037 (2)	0.038 (2)	0.034 (2)	−0.0137 (18)	0.0079 (17)	−0.0091 (17)
C23	0.039 (2)	0.043 (2)	0.041 (2)	0.010 (2)	0.0125 (19)	−0.0054 (19)
C24	0.042 (3)	0.041 (2)	0.040 (2)	0.010 (2)	0.0117 (19)	−0.0046 (19)
C25	0.051 (3)	0.079 (4)	0.061 (3)	0.014 (3)	0.019 (3)	0.009 (3)
C26	0.062 (4)	0.110 (6)	0.082 (4)	0.017 (4)	0.033 (3)	0.008 (4)
C27	0.081 (5)	0.104 (5)	0.057 (4)	0.015 (4)	0.040 (3)	0.001 (3)
C28	0.087 (5)	0.146 (8)	0.040 (3)	0.020 (5)	0.018 (3)	0.010 (4)
C29	0.060 (4)	0.122 (6)	0.051 (3)	0.015 (4)	0.012 (3)	0.002 (3)
C31	0.0210 (17)	0.0141 (16)	0.0351 (18)	0.0023 (13)	0.0067 (14)	−0.0101 (14)
C32	0.0295 (19)	0.0244 (18)	0.036 (2)	−0.0013 (15)	−0.0008 (16)	−0.0079 (15)
C33	0.031 (2)	0.029 (2)	0.0275 (18)	0.0038 (16)	−0.0031 (15)	−0.0048 (15)
C34	0.033 (2)	0.037 (2)	0.033 (2)	0.0100 (17)	0.0033 (16)	0.0003 (17)
C35	0.056 (3)	0.054 (3)	0.033 (2)	0.016 (2)	0.003 (2)	−0.007 (2)
C36	0.067 (4)	0.077 (4)	0.037 (3)	0.029 (3)	0.012 (2)	−0.003 (2)
C37	0.047 (3)	0.103 (5)	0.047 (3)	0.023 (3)	0.023 (2)	0.015 (3)
C38	0.045 (3)	0.079 (4)	0.076 (4)	−0.005 (3)	0.013 (3)	0.019 (3)
C39	0.042 (3)	0.047 (3)	0.051 (3)	0.002 (2)	0.008 (2)	−0.003 (2)
C41	0.029 (2)	0.0198 (18)	0.0294 (18)	−0.0026 (15)	0.0041 (15)	−0.0077 (14)
C42	0.063 (3)	0.022 (2)	0.051 (3)	−0.003 (2)	0.028 (2)	−0.0110 (18)
C43	0.0268 (19)	0.028 (2)	0.039 (2)	−0.0017 (16)	0.0006 (16)	−0.0061 (16)
C44	0.027 (2)	0.041 (2)	0.039 (2)	0.0064 (17)	0.0019 (17)	−0.0030 (18)
C45	0.056 (3)	0.060 (3)	0.047 (3)	0.000 (3)	0.011 (2)	−0.015 (2)
C46	0.073 (4)	0.101 (5)	0.053 (3)	0.010 (4)	0.008 (3)	−0.032 (3)
C47	0.058 (4)	0.110 (5)	0.045 (3)	0.011 (4)	0.020 (3)	0.000 (3)
C48	0.055 (3)	0.073 (4)	0.056 (3)	0.008 (3)	0.022 (3)	0.011 (3)
C49	0.051 (3)	0.044 (3)	0.052 (3)	0.000 (2)	0.010 (2)	0.004 (2)
N11	0.0384 (19)	0.0301 (17)	0.0257 (16)	−0.0015 (15)	0.0098 (14)	−0.0027 (13)
N21	0.0260 (16)	0.044 (2)	0.0296 (16)	0.0016 (14)	0.0076 (13)	−0.0071 (14)
N31	0.045 (2)	0.0267 (17)	0.0300 (16)	0.0026 (15)	0.0040 (14)	−0.0108 (14)
N41	0.0352 (18)	0.0241 (16)	0.0369 (18)	0.0011 (14)	0.0113 (14)	−0.0073 (13)
O1W	0.0303 (16)	0.0377 (16)	0.0467 (17)	0.0012 (13)	0.0114 (13)	−0.0101 (14)
O2W	0.058 (2)	0.0319 (17)	0.0503 (18)	−0.0067 (15)	0.0197 (16)	−0.0109 (14)
O3W	0.0335 (16)	0.0307 (15)	0.0527 (18)	−0.0088 (12)	0.0158 (13)	−0.0188 (14)
O11	0.085 (3)	0.0389 (17)	0.0394 (16)	−0.0290 (17)	0.0186 (16)	−0.0171 (14)
O12	0.0289 (14)	0.0277 (14)	0.0284 (13)	−0.0029 (11)	0.0045 (11)	−0.0043 (11)
O13	0.0525 (19)	0.0347 (16)	0.0429 (16)	0.0088 (14)	0.0178 (14)	−0.0101 (13)
O21	0.0375 (16)	0.0386 (16)	0.0476 (17)	−0.0089 (13)	0.0176 (13)	−0.0213 (13)
O22	0.0296 (14)	0.0343 (15)	0.0413 (15)	−0.0082 (12)	0.0035 (11)	−0.0132 (12)
O23	0.056 (3)	0.118 (4)	0.066 (2)	0.046 (3)	0.027 (2)	0.022 (2)
O31	0.0342 (15)	0.0199 (13)	0.0391 (14)	−0.0063 (11)	0.0028 (12)	−0.0030 (11)
O32	0.0254 (13)	0.0178 (12)	0.0379 (14)	0.0011 (10)	−0.0013 (10)	−0.0066 (10)
O33	0.0411 (16)	0.0246 (14)	0.0372 (14)	0.0016 (12)	0.0033 (12)	−0.0112 (11)
O41	0.0203 (13)	0.0259 (13)	0.0420 (14)	0.0075 (10)	0.0039 (11)	−0.0107 (11)
O42	0.0258 (14)	0.0226 (13)	0.0430 (15)	0.0037 (11)	0.0116 (12)	−0.0070 (11)
O43	0.0547 (19)	0.0251 (14)	0.0449 (16)	−0.0007 (13)	0.0093 (14)	−0.0066 (12)

Geometric parameters (Å, º) top

Ba1—O31	2.702 (3)	C28—C29	1.379 (8)
Ba1—O41ⁱ	2.757 (3)	C28—H28	0.9300
Ba1—O42	2.780 (3)	C29—H29	0.9300
Ba1—O22ⁱ	2.848 (3)	C31—O32	1.245 (4)
Ba1—O21	2.856 (3)	C31—O31	1.252 (4)
Ba1—O12	2.867 (3)	C31—C32	1.535 (5)
Ba1—O41	2.907 (3)	C32—N31	1.445 (5)
Ba1—O12ⁱⁱ	2.920 (3)	C32—H32A	0.9700
Ba1—O2W	2.940 (3)	C32—H32B	0.9700
Ba1—C41	3.206 (4)	C33—O33	1.243 (5)
Ba1—Ba2ⁱⁱ	4.3875 (2)	C33—N31	1.319 (5)
Ba1—Ba1ⁱ	4.4395 (4)	C33—C34	1.492 (5)
Ba2—O42ⁱⁱ	2.739 (3)	C34—C39	1.384 (7)
Ba2—O33ⁱⁱⁱ	2.808 (3)	C34—C35	1.394 (6)
Ba2—O32ⁱⁱⁱ	2.810 (2)	C35—C36	1.365 (7)
Ba2—O11	2.844 (3)	C35—H35	0.9300
Ba2—O32	2.854 (2)	C36—C37	1.378 (10)
Ba2—O3W	2.859 (3)	C36—H36	0.9300
Ba2—O1W	2.870 (3)	C37—C38	1.360 (10)
Ba2—O31	2.908 (3)	C37—H37	0.9300
Ba2—O12	2.975 (3)	C38—C39	1.383 (7)
Ba2—O22^iv	3.072 (3)	C38—H38	0.9300
Ba2—C31	3.237 (4)	C39—H39	0.9300
Ba2—C11	3.258 (4)	C41—O42	1.242 (5)
C11—O11	1.222 (5)	C41—O41	1.253 (4)
C11—O12	1.283 (4)	C41—C42	1.515 (5)
C11—C12	1.512 (5)	C42—N41	1.451 (5)
C12—N11	1.455 (5)	C42—H42A	0.9700
C12—H12A	0.9700	C42—H42B	0.9700
C12—H12B	0.9700	C43—O43	1.232 (5)
C13—O13	1.239 (5)	C43—N41	1.332 (5)
C13—N11	1.324 (5)	C43—C44	1.496 (6)
C13—C14	1.504 (5)	C44—C45	1.375 (7)
C14—C15	1.368 (7)	C44—C49	1.395 (7)
C14—C19	1.374 (7)	C45—C46	1.380 (7)
C15—C16	1.390 (7)	C45—H45	0.9300
C15—H15	0.9300	C46—C47	1.381 (10)
C16—C17	1.345 (8)	C46—H46	0.9300
C16—H16	0.9300	C47—C48	1.353 (10)
C17—C18	1.360 (8)	C47—H47	0.9300
C17—H17	0.9300	C48—C49	1.376 (7)
C18—C19	1.388 (7)	C48—H48	0.9300
C18—H18	0.9300	C49—H49	0.9300
C19—H19	0.9300	N11—H11	0.8600
C21—O22	1.247 (5)	N21—H21	0.8600
C21—O21	1.258 (5)	N31—H31	0.8600
C21—C22	1.519 (5)	N41—H41	0.8600
C22—N21	1.454 (5)	O1W—H1A	0.858 (10)
C22—H22A	0.9700	O1W—H1B	0.851 (10)
C22—H22B	0.9700	O2W—H2A	0.861 (10)
C23—O23	1.229 (6)	O2W—H2B	0.861 (10)
C23—N21	1.319 (5)	O3W—H3A	0.856 (10)
C23—C24	1.492 (6)	O3W—H3B	0.857 (10)
C24—C25	1.361 (8)	O12—Ba1ⁱⁱ	2.920 (3)
C24—C29	1.385 (7)	O22—Ba1ⁱ	2.848 (3)
C25—C26	1.396 (8)	O22—Ba2^v	3.072 (3)
C25—H25	0.9300	O32—Ba2ⁱⁱⁱ	2.810 (2)
C26—C27	1.371 (10)	O33—Ba2ⁱⁱⁱ	2.808 (3)
C26—H26	0.9300	O41—Ba1ⁱ	2.757 (3)
C27—C28	1.346 (10)	O42—Ba2ⁱⁱ	2.739 (3)
C27—H27	0.9300

O31—Ba1—O41ⁱ	103.29 (8)	C17—C16—C15	120.6 (5)
O31—Ba1—O42	145.89 (8)	C17—C16—H16	119.7
O41ⁱ—Ba1—O42	109.75 (8)	C15—C16—H16	119.7
O31—Ba1—O22ⁱ	140.03 (8)	C16—C17—C18	119.4 (5)
O41ⁱ—Ba1—O22ⁱ	69.18 (8)	C16—C17—H17	120.3
O42—Ba1—O22ⁱ	63.39 (8)	C18—C17—H17	120.3
O31—Ba1—O21	72.83 (8)	C17—C18—C19	121.0 (5)
O41ⁱ—Ba1—O21	71.34 (8)	C17—C18—H18	119.5
O42—Ba1—O21	109.78 (8)	C19—C18—H18	119.5
O22ⁱ—Ba1—O21	133.41 (8)	C14—C19—C18	119.7 (5)
O31—Ba1—O12	71.70 (8)	C14—C19—H19	120.2
O41ⁱ—Ba1—O12	151.04 (8)	C18—C19—H19	120.2
O42—Ba1—O12	75.29 (8)	O22—C21—O21	125.9 (4)
O22ⁱ—Ba1—O12	132.99 (8)	O22—C21—C22	118.7 (3)
O21—Ba1—O12	80.09 (8)	O21—C21—C22	115.3 (3)
O31—Ba1—O41	140.55 (8)	N21—C22—C21	115.8 (3)
O41ⁱ—Ba1—O41	76.83 (8)	N21—C22—H22A	108.3
O42—Ba1—O41	45.53 (7)	C21—C22—H22A	108.3
O22ⁱ—Ba1—O41	77.78 (8)	N21—C22—H22B	108.3
O21—Ba1—O41	69.97 (8)	C21—C22—H22B	108.3
O12—Ba1—O41	89.28 (7)	H22A—C22—H22B	107.4
O31—Ba1—O12ⁱⁱ	90.82 (8)	O23—C23—N21	121.8 (4)
O41ⁱ—Ba1—O12ⁱⁱ	137.46 (7)	O23—C23—C24	118.9 (4)
O42—Ba1—O12ⁱⁱ	70.54 (7)	N21—C23—C24	119.1 (4)
O22ⁱ—Ba1—O12ⁱⁱ	74.32 (8)	C25—C24—C29	119.3 (5)
O21—Ba1—O12ⁱⁱ	150.57 (8)	C25—C24—C23	122.6 (5)
O12—Ba1—O12ⁱⁱ	71.48 (8)	C29—C24—C23	118.1 (5)
O41—Ba1—O12ⁱⁱ	116.07 (7)	C24—C25—C26	118.6 (6)
O31—Ba1—O2W	82.79 (9)	C24—C25—H25	120.7
O41ⁱ—Ba1—O2W	66.87 (9)	C26—C25—H25	120.7
O42—Ba1—O2W	117.69 (9)	C27—C26—C25	121.2 (6)
O22ⁱ—Ba1—O2W	57.80 (8)	C27—C26—H26	119.4
O21—Ba1—O2W	124.43 (9)	C25—C26—H26	119.4
O12—Ba1—O2W	137.51 (9)	C28—C27—C26	120.2 (6)
O41—Ba1—O2W	129.77 (9)	C28—C27—H27	119.9
O12ⁱⁱ—Ba1—O2W	75.63 (8)	C26—C27—H27	119.9
O31—Ba1—C41	150.45 (9)	C27—C28—C29	119.1 (6)
O41ⁱ—Ba1—C41	93.44 (9)	C27—C28—H28	120.4
O42—Ba1—C41	22.54 (9)	C29—C28—H28	120.4
O22ⁱ—Ba1—C41	68.76 (9)	C28—C29—C24	121.6 (6)
O21—Ba1—C41	90.18 (9)	C28—C29—H29	119.2
O12—Ba1—C41	81.83 (8)	C24—C29—H29	119.2
O41—Ba1—C41	23.00 (8)	O32—C31—O31	124.8 (3)
O12ⁱⁱ—Ba1—C41	93.08 (8)	O32—C31—C32	118.4 (3)
O2W—Ba1—C41	126.51 (9)	O31—C31—C32	116.7 (3)
O31—Ba1—Ba2ⁱⁱ	133.20 (6)	O32—C31—Ba2	61.20 (18)
O41ⁱ—Ba1—Ba2ⁱⁱ	112.24 (5)	O31—C31—Ba2	63.71 (19)
O42—Ba1—Ba2ⁱⁱ	37.03 (5)	C32—C31—Ba2	178.6 (2)
O22ⁱ—Ba1—Ba2ⁱⁱ	44.18 (6)	N31—C32—C31	113.9 (3)
O21—Ba1—Ba2ⁱⁱ	146.76 (6)	N31—C32—H32A	108.8
O12—Ba1—Ba2ⁱⁱ	89.16 (5)	C31—C32—H32A	108.8
O41—Ba1—Ba2ⁱⁱ	78.60 (5)	N31—C32—H32B	108.8
O12ⁱⁱ—Ba1—Ba2ⁱⁱ	42.39 (5)	C31—C32—H32B	108.8
O2W—Ba1—Ba2ⁱⁱ	84.14 (6)	H32A—C32—H32B	107.7
C41—Ba1—Ba2ⁱⁱ	57.02 (7)	O33—C33—N31	122.0 (4)
O31—Ba1—Ba1ⁱ	130.43 (6)	O33—C33—C34	120.8 (4)
O41ⁱ—Ba1—Ba1ⁱ	39.62 (5)	N31—C33—C34	117.3 (3)
O42—Ba1—Ba1ⁱ	75.59 (5)	C39—C34—C35	119.6 (4)
O22ⁱ—Ba1—Ba1ⁱ	68.93 (5)	C39—C34—C33	118.7 (4)
O21—Ba1—Ba1ⁱ	64.98 (6)	C35—C34—C33	121.7 (4)
O12—Ba1—Ba1ⁱ	122.36 (5)	C36—C35—C34	120.4 (6)
O41—Ba1—Ba1ⁱ	37.21 (5)	C36—C35—H35	119.8
O12ⁱⁱ—Ba1—Ba1ⁱ	138.20 (5)	C34—C35—H35	119.8
O2W—Ba1—Ba1ⁱ	100.08 (7)	C35—C36—C37	119.8 (6)
C41—Ba1—Ba1ⁱ	55.56 (7)	C35—C36—H36	120.1
Ba2ⁱⁱ—Ba1—Ba1ⁱ	96.064 (6)	C37—C36—H36	120.1
O42ⁱⁱ—Ba2—O33ⁱⁱⁱ	137.63 (8)	C38—C37—C36	120.2 (5)
O42ⁱⁱ—Ba2—O32ⁱⁱⁱ	125.71 (7)	C38—C37—H37	119.9
O33ⁱⁱⁱ—Ba2—O32ⁱⁱⁱ	69.58 (8)	C36—C37—H37	119.9
O42ⁱⁱ—Ba2—O11	107.73 (8)	C37—C38—C39	121.2 (6)
O33ⁱⁱⁱ—Ba2—O11	66.82 (8)	C37—C38—H38	119.4
O32ⁱⁱⁱ—Ba2—O11	126.19 (8)	C39—C38—H38	119.4
O42ⁱⁱ—Ba2—O32	71.39 (7)	C38—C39—C34	118.8 (5)
O33ⁱⁱⁱ—Ba2—O32	136.63 (7)	C38—C39—H39	120.6
O32ⁱⁱⁱ—Ba2—O32	67.10 (8)	C34—C39—H39	120.6
O11—Ba2—O32	146.75 (9)	O42—C41—O41	124.0 (3)
O42ⁱⁱ—Ba2—O3W	132.11 (9)	O42—C41—C42	116.8 (3)
O33ⁱⁱⁱ—Ba2—O3W	89.57 (9)	O41—C41—C42	119.1 (3)
O32ⁱⁱⁱ—Ba2—O3W	69.52 (8)	O42—C41—Ba1	59.04 (18)
O11—Ba2—O3W	80.10 (10)	O41—C41—Ba1	64.98 (19)
O32—Ba2—O3W	77.55 (8)	C42—C41—Ba1	175.7 (3)
O42ⁱⁱ—Ba2—O1W	75.07 (8)	N41—C42—C41	114.0 (3)
O33ⁱⁱⁱ—Ba2—O1W	80.04 (9)	N41—C42—H42A	108.7
O32ⁱⁱⁱ—Ba2—O1W	64.69 (8)	C41—C42—H42A	108.7
O11—Ba2—O1W	132.90 (10)	N41—C42—H42B	108.7
O32—Ba2—O1W	79.91 (8)	C41—C42—H42B	108.7
O3W—Ba2—O1W	133.85 (8)	H42A—C42—H42B	107.6
O42ⁱⁱ—Ba2—O31	70.20 (8)	O43—C43—N41	121.9 (4)
O33ⁱⁱⁱ—Ba2—O31	151.38 (8)	O43—C43—C44	119.3 (4)
O32ⁱⁱⁱ—Ba2—O31	101.07 (7)	N41—C43—C44	118.8 (4)
O11—Ba2—O31	102.26 (9)	C45—C44—C49	118.9 (4)
O32—Ba2—O31	45.16 (7)	C45—C44—C43	123.4 (4)
O3W—Ba2—O31	62.04 (8)	C49—C44—C43	117.6 (4)
O1W—Ba2—O31	121.51 (8)	C44—C45—C46	120.2 (6)
O42ⁱⁱ—Ba2—O12	70.25 (7)	C44—C45—H45	119.9
O33ⁱⁱⁱ—Ba2—O12	110.77 (7)	C46—C45—H45	119.9
O32ⁱⁱⁱ—Ba2—O12	157.42 (7)	C45—C46—C47	120.0 (6)
O11—Ba2—O12	44.67 (8)	C45—C46—H46	120.0
O32—Ba2—O12	109.94 (7)	C47—C46—H46	120.0
O3W—Ba2—O12	87.92 (8)	C48—C47—C46	120.2 (5)
O1W—Ba2—O12	137.83 (8)	C48—C47—H47	119.9
O31—Ba2—O12	67.40 (7)	C46—C47—H47	119.9
O42ⁱⁱ—Ba2—O22^iv	60.87 (8)	C47—C48—C49	120.4 (6)
O33ⁱⁱⁱ—Ba2—O22^iv	79.18 (7)	C47—C48—H48	119.8
O32ⁱⁱⁱ—Ba2—O22^iv	129.88 (7)	C49—C48—H48	119.8
O11—Ba2—O22^iv	69.52 (9)	C48—C49—C44	120.2 (6)
O32—Ba2—O22^iv	129.14 (7)	C48—C49—H49	119.9
O3W—Ba2—O22^iv	149.61 (8)	C44—C49—H49	119.9
O1W—Ba2—O22^iv	72.19 (8)	C13—N11—C12	122.0 (3)
O31—Ba2—O22^iv	123.25 (7)	C13—N11—H11	119.0
O12—Ba2—O22^iv	70.36 (7)	C12—N11—H11	119.0
O42ⁱⁱ—Ba2—C31	68.33 (8)	C23—N21—C22	121.7 (4)
O33ⁱⁱⁱ—Ba2—C31	151.03 (8)	C23—N21—H21	119.1
O32ⁱⁱⁱ—Ba2—C31	84.31 (7)	C22—N21—H21	119.1
O11—Ba2—C31	124.84 (9)	C33—N31—C32	124.2 (3)
O32—Ba2—C31	22.48 (8)	C33—N31—H31	117.9
O3W—Ba2—C31	69.04 (9)	C32—N31—H31	117.9
O1W—Ba2—C31	100.43 (9)	C43—N41—C42	117.3 (3)
O31—Ba2—C31	22.71 (8)	C43—N41—H41	121.4
O12—Ba2—C31	88.50 (8)	C42—N41—H41	121.4
O22^iv—Ba2—C31	128.91 (7)	Ba2—O1W—H1A	107 (4)
O42ⁱⁱ—Ba2—C11	90.94 (8)	Ba2—O1W—H1B	129 (3)
O33ⁱⁱⁱ—Ba2—C11	88.55 (9)	H1A—O1W—H1B	100 (5)
O32ⁱⁱⁱ—Ba2—C11	142.68 (8)	Ba1—O2W—H2A	125 (4)
O11—Ba2—C11	21.77 (9)	Ba1—O2W—H2B	90 (4)
O32—Ba2—C11	128.70 (8)	H2A—O2W—H2B	110 (6)
O3W—Ba2—C11	80.88 (9)	Ba2—O3W—H3A	109 (3)
O1W—Ba2—C11	142.68 (9)	Ba2—O3W—H3B	118 (4)
O31—Ba2—C11	83.64 (8)	H3A—O3W—H3B	106 (5)
O12—Ba2—C11	23.18 (8)	C11—O11—Ba2	98.6 (2)
O22^iv—Ba2—C11	70.79 (8)	C11—O12—Ba1	124.5 (2)
C31—Ba2—C11	106.24 (9)	C11—O12—Ba1ⁱⁱ	121.5 (2)
O11—C11—O12	124.3 (3)	Ba1—O12—Ba1ⁱⁱ	108.52 (8)
O11—C11—C12	120.2 (3)	C11—O12—Ba2	90.9 (2)
O12—C11—C12	115.5 (3)	Ba1—O12—Ba2	106.87 (8)
O11—C11—Ba2	59.7 (2)	Ba1ⁱⁱ—O12—Ba2	96.18 (8)
O12—C11—Ba2	65.91 (19)	C21—O21—Ba1	136.7 (2)
C12—C11—Ba2	167.4 (3)	C21—O22—Ba1ⁱ	133.6 (2)
N11—C12—C11	115.5 (3)	C21—O22—Ba2^v	112.2 (2)
N11—C12—H12A	108.4	Ba1ⁱ—O22—Ba2^v	95.57 (8)
C11—C12—H12A	108.4	C31—O31—Ba1	148.2 (2)
N11—C12—H12B	108.4	C31—O31—Ba2	93.6 (2)
C11—C12—H12B	108.4	Ba1—O31—Ba2	113.52 (9)
H12A—C12—H12B	107.5	C31—O32—Ba2ⁱⁱⁱ	129.4 (2)
O13—C13—N11	121.8 (4)	C31—O32—Ba2	96.3 (2)
O13—C13—C14	119.5 (4)	Ba2ⁱⁱⁱ—O32—Ba2	112.90 (8)
N11—C13—C14	118.7 (3)	C33—O33—Ba2ⁱⁱⁱ	129.6 (2)
C15—C14—C19	118.7 (4)	C41—O41—Ba1ⁱ	133.0 (2)
C15—C14—C13	117.5 (4)	C41—O41—Ba1	92.0 (2)
C19—C14—C13	123.6 (4)	Ba1ⁱ—O41—Ba1	103.17 (8)
C14—C15—C16	120.5 (5)	C41—O42—Ba2ⁱⁱ	139.4 (2)
C14—C15—H15	119.7	C41—O42—Ba1	98.4 (2)
C16—C15—H15	119.7	Ba2ⁱⁱ—O42—Ba1	105.31 (9)

O42ⁱⁱ—Ba2—C11—O11	−141.3 (3)	O41ⁱ—Ba1—O12—Ba1ⁱⁱ	−178.33 (11)
O33ⁱⁱⁱ—Ba2—C11—O11	−3.7 (3)	O42—Ba1—O12—Ba1ⁱⁱ	−74.02 (9)
O32ⁱⁱⁱ—Ba2—C11—O11	48.8 (3)	O22ⁱ—Ba1—O12—Ba1ⁱⁱ	−45.41 (13)
O32—Ba2—C11—O11	152.0 (3)	O21—Ba1—O12—Ba1ⁱⁱ	172.33 (10)
O3W—Ba2—C11—O11	86.1 (3)	O41—Ba1—O12—Ba1ⁱⁱ	−117.89 (9)
O1W—Ba2—C11—O11	−75.1 (3)	O12ⁱⁱ—Ba1—O12—Ba1ⁱⁱ	0.0
O31—Ba2—C11—O11	148.7 (3)	O2W—Ba1—O12—Ba1ⁱⁱ	41.11 (15)
O12—Ba2—C11—O11	−167.5 (4)	C41—Ba1—O12—Ba1ⁱⁱ	−96.05 (10)
O22^iv—Ba2—C11—O11	−82.7 (3)	Ba2ⁱⁱ—Ba1—O12—Ba1ⁱⁱ	−39.27 (7)
C31—Ba2—C11—O11	151.0 (3)	Ba1ⁱ—Ba1—O12—Ba1ⁱⁱ	−135.92 (5)
O42ⁱⁱ—Ba2—C11—O12	26.2 (2)	O31—Ba1—O12—Ba2	−5.45 (7)
O33ⁱⁱⁱ—Ba2—C11—O12	163.8 (2)	O41ⁱ—Ba1—O12—Ba2	78.94 (17)
O32ⁱⁱⁱ—Ba2—C11—O12	−143.68 (18)	O42—Ba1—O12—Ba2	−176.75 (10)
O11—Ba2—C11—O12	167.5 (4)	O22ⁱ—Ba1—O12—Ba2	−148.14 (8)
O32—Ba2—C11—O12	−40.5 (2)	O21—Ba1—O12—Ba2	69.60 (9)
O3W—Ba2—C11—O12	−106.4 (2)	O41—Ba1—O12—Ba2	139.39 (8)
O1W—Ba2—C11—O12	92.4 (2)	O12ⁱⁱ—Ba1—O12—Ba2	−102.73 (11)
O31—Ba2—C11—O12	−43.7 (2)	O2W—Ba1—O12—Ba2	−61.62 (14)
O22^iv—Ba2—C11—O12	84.8 (2)	C41—Ba1—O12—Ba2	161.23 (10)
C31—Ba2—C11—O12	−41.5 (2)	Ba2ⁱⁱ—Ba1—O12—Ba2	−142.00 (7)
O42ⁱⁱ—Ba2—C11—C12	125.4 (11)	Ba1ⁱ—Ba1—O12—Ba2	121.35 (6)
O33ⁱⁱⁱ—Ba2—C11—C12	−96.9 (11)	O42ⁱⁱ—Ba2—O12—C11	−152.0 (2)
O32ⁱⁱⁱ—Ba2—C11—C12	−44.5 (12)	O33ⁱⁱⁱ—Ba2—O12—C11	−17.3 (2)
O11—Ba2—C11—C12	−93.3 (12)	O32ⁱⁱⁱ—Ba2—O12—C11	69.2 (3)
O32—Ba2—C11—C12	58.7 (12)	O11—Ba2—O12—C11	−6.6 (2)
O3W—Ba2—C11—C12	−7.1 (11)	O32—Ba2—O12—C11	147.4 (2)
O1W—Ba2—C11—C12	−168.4 (11)	O3W—Ba2—O12—C11	71.4 (2)
O31—Ba2—C11—C12	55.5 (11)	O1W—Ba2—O12—C11	−115.5 (2)
O12—Ba2—C11—C12	99.2 (12)	O31—Ba2—O12—C11	131.9 (2)
O22^iv—Ba2—C11—C12	−176.0 (12)	O22^iv—Ba2—O12—C11	−86.9 (2)
C31—Ba2—C11—C12	57.8 (12)	C31—Ba2—O12—C11	140.5 (2)
O11—C11—C12—N11	11.5 (6)	O42ⁱⁱ—Ba2—O12—Ba1	81.30 (9)
O12—C11—C12—N11	−169.2 (3)	O33ⁱⁱⁱ—Ba2—O12—Ba1	−144.00 (8)
Ba2—C11—C12—N11	97.4 (11)	O32ⁱⁱⁱ—Ba2—O12—Ba1	−57.4 (2)
O13—C13—C14—C15	−13.7 (7)	O11—Ba2—O12—Ba1	−133.24 (16)
N11—C13—C14—C15	167.5 (5)	O32—Ba2—O12—Ba1	20.71 (10)
O13—C13—C14—C19	162.4 (5)	O3W—Ba2—O12—Ba1	−55.25 (9)
N11—C13—C14—C19	−16.4 (7)	O1W—Ba2—O12—Ba1	117.77 (12)
C19—C14—C15—C16	3.2 (10)	O31—Ba2—O12—Ba1	5.21 (7)
C13—C14—C15—C16	179.5 (6)	O22^iv—Ba2—O12—Ba1	146.40 (10)
C14—C15—C16—C17	−0.5 (12)	C31—Ba2—O12—Ba1	13.83 (9)
C15—C16—C17—C18	−1.7 (12)	C11—Ba2—O12—Ba1	−126.7 (2)
C16—C17—C18—C19	1.3 (12)	O42ⁱⁱ—Ba2—O12—Ba1ⁱⁱ	−30.21 (7)
C15—C14—C19—C18	−3.6 (9)	O33ⁱⁱⁱ—Ba2—O12—Ba1ⁱⁱ	104.49 (8)
C13—C14—C19—C18	−179.7 (6)	O32ⁱⁱⁱ—Ba2—O12—Ba1ⁱⁱ	−168.96 (15)
C17—C18—C19—C14	1.3 (11)	O11—Ba2—O12—Ba1ⁱⁱ	115.24 (15)
O22—C21—C22—N21	−13.4 (5)	O32—Ba2—O12—Ba1ⁱⁱ	−90.81 (8)
O21—C21—C22—N21	169.9 (3)	O3W—Ba2—O12—Ba1ⁱⁱ	−166.76 (9)
O23—C23—C24—C25	157.7 (6)	O1W—Ba2—O12—Ba1ⁱⁱ	6.25 (14)
N21—C23—C24—C25	−26.8 (8)	O31—Ba2—O12—Ba1ⁱⁱ	−106.31 (9)
O23—C23—C24—C29	−22.8 (8)	O22^iv—Ba2—O12—Ba1ⁱⁱ	34.89 (7)
N21—C23—C24—C29	152.7 (6)	C31—Ba2—O12—Ba1ⁱⁱ	−97.68 (8)
C29—C24—C25—C26	0.6 (10)	C11—Ba2—O12—Ba1ⁱⁱ	121.8 (2)
C23—C24—C25—C26	−179.9 (6)	O22—C21—O21—Ba1	47.5 (6)
C24—C25—C26—C27	−0.9 (12)	C22—C21—O21—Ba1	−136.0 (3)
C25—C26—C27—C28	0.9 (13)	O31—Ba1—O21—C21	175.6 (4)
C26—C27—C28—C29	−0.7 (14)	O41ⁱ—Ba1—O21—C21	−73.4 (4)
C27—C28—C29—C24	0.4 (14)	O42—Ba1—O21—C21	31.5 (4)
C25—C24—C29—C28	−0.3 (11)	O22ⁱ—Ba1—O21—C21	−40.1 (4)
C23—C24—C29—C28	−179.8 (7)	O12—Ba1—O21—C21	101.8 (4)
O42ⁱⁱ—Ba2—C31—O32	93.6 (2)	O41—Ba1—O21—C21	9.0 (4)
O33ⁱⁱⁱ—Ba2—C31—O32	−63.9 (3)	O12ⁱⁱ—Ba1—O21—C21	116.8 (4)
O32ⁱⁱⁱ—Ba2—C31—O32	−38.6 (2)	O2W—Ba1—O21—C21	−116.2 (4)
O11—Ba2—C31—O32	−169.37 (18)	C41—Ba1—O21—C21	20.2 (4)
O3W—Ba2—C31—O32	−108.8 (2)	Ba2ⁱⁱ—Ba1—O21—C21	28.9 (4)
O1W—Ba2—C31—O32	24.4 (2)	Ba1ⁱ—Ba1—O21—C21	−31.1 (4)
O31—Ba2—C31—O32	−176.1 (3)	O21—C21—O22—Ba1ⁱ	−27.0 (6)
O12—Ba2—C31—O32	162.9 (2)	C22—C21—O22—Ba1ⁱ	156.6 (3)
O22^iv—Ba2—C31—O32	99.8 (2)	O21—C21—O22—Ba2^v	95.1 (4)
C11—Ba2—C31—O32	177.99 (19)	C22—C21—O22—Ba2^v	−81.2 (3)
O42ⁱⁱ—Ba2—C31—O31	−90.3 (2)	O32—C31—O31—Ba1	153.4 (3)
O33ⁱⁱⁱ—Ba2—C31—O31	112.2 (2)	C32—C31—O31—Ba1	−29.3 (6)
O32ⁱⁱⁱ—Ba2—C31—O31	137.6 (2)	Ba2—C31—O31—Ba1	149.3 (4)
O11—Ba2—C31—O31	6.7 (2)	O32—C31—O31—Ba2	4.1 (4)
O32—Ba2—C31—O31	176.1 (3)	C32—C31—O31—Ba2	−178.6 (3)
O3W—Ba2—C31—O31	67.3 (2)	O41ⁱ—Ba1—O31—C31	69.3 (4)
O1W—Ba2—C31—O31	−159.5 (2)	O42—Ba1—O31—C31	−125.3 (4)
O12—Ba2—C31—O31	−21.0 (2)	O22ⁱ—Ba1—O31—C31	−4.1 (5)
O22^iv—Ba2—C31—O31	−84.1 (2)	O21—Ba1—O31—C31	134.6 (5)
C11—Ba2—C31—O31	−5.9 (2)	O12—Ba1—O31—C31	−140.4 (5)
O42ⁱⁱ—Ba2—C31—C32	19 (10)	O41—Ba1—O31—C31	154.6 (4)
O33ⁱⁱⁱ—Ba2—C31—C32	−139 (10)	O12ⁱⁱ—Ba1—O31—C31	−70.2 (4)
O32ⁱⁱⁱ—Ba2—C31—C32	−113 (10)	O2W—Ba1—O31—C31	5.2 (4)
O11—Ba2—C31—C32	116 (10)	C41—Ba1—O31—C31	−167.9 (4)
O32—Ba2—C31—C32	−75 (10)	Ba2ⁱⁱ—Ba1—O31—C31	−69.8 (5)
O3W—Ba2—C31—C32	176 (100)	Ba1ⁱ—Ba1—O31—C31	102.3 (4)
O1W—Ba2—C31—C32	−50 (10)	O41ⁱ—Ba1—O31—Ba2	−144.50 (9)
O31—Ba2—C31—C32	109 (10)	O42—Ba1—O31—Ba2	20.96 (19)
O12—Ba2—C31—C32	88 (10)	O22ⁱ—Ba1—O31—Ba2	142.17 (10)
O22^iv—Ba2—C31—C32	25 (10)	O21—Ba1—O31—Ba2	−79.15 (11)
C11—Ba2—C31—C32	103 (10)	O12—Ba1—O31—Ba2	5.82 (8)
O32—C31—C32—N31	−42.0 (4)	O41—Ba1—O31—Ba2	−59.17 (16)
O31—C31—C32—N31	140.6 (3)	O12ⁱⁱ—Ba1—O31—Ba2	75.99 (10)
Ba2—C31—C32—N31	32 (10)	O2W—Ba1—O31—Ba2	151.39 (11)
O33—C33—C34—C39	−25.1 (6)	C41—Ba1—O31—Ba2	−21.7 (2)
N31—C33—C34—C39	155.0 (4)	Ba2ⁱⁱ—Ba1—O31—Ba2	76.45 (11)
O33—C33—C34—C35	154.9 (4)	Ba1ⁱ—Ba1—O31—Ba2	−111.49 (8)
N31—C33—C34—C35	−25.0 (6)	O42ⁱⁱ—Ba2—O31—C31	81.0 (2)
C39—C34—C35—C36	−0.5 (7)	O33ⁱⁱⁱ—Ba2—O31—C31	−110.6 (2)
C33—C34—C35—C36	179.5 (4)	O32ⁱⁱⁱ—Ba2—O31—C31	−43.2 (2)
C34—C35—C36—C37	1.0 (8)	O11—Ba2—O31—C31	−174.3 (2)
C35—C36—C37—C38	−1.3 (8)	O32—Ba2—O31—C31	−2.09 (18)
C36—C37—C38—C39	0.9 (9)	O3W—Ba2—O31—C31	−102.7 (2)
C37—C38—C39—C34	−0.3 (8)	O1W—Ba2—O31—C31	23.8 (2)
C35—C34—C39—C38	0.1 (7)	O12—Ba2—O31—C31	157.2 (2)
C33—C34—C39—C38	−179.9 (4)	O22^iv—Ba2—O31—C31	112.3 (2)
O31—Ba1—C41—O42	97.5 (3)	C11—Ba2—O31—C31	174.3 (2)
O41ⁱ—Ba1—C41—O42	−137.6 (2)	O42ⁱⁱ—Ba2—O31—Ba1	−81.93 (10)
O22ⁱ—Ba1—C41—O42	−71.5 (2)	O33ⁱⁱⁱ—Ba2—O31—Ba1	86.45 (18)
O21—Ba1—C41—O42	151.1 (2)	O32ⁱⁱⁱ—Ba2—O31—Ba1	153.89 (9)
O12—Ba1—C41—O42	71.1 (2)	O11—Ba2—O31—Ba1	22.73 (12)
O41—Ba1—C41—O42	178.9 (4)	O32—Ba2—O31—Ba1	−165.03 (16)
O12ⁱⁱ—Ba1—C41—O42	0.4 (2)	O3W—Ba2—O31—Ba1	94.39 (11)
O2W—Ba1—C41—O42	−74.0 (3)	O1W—Ba2—O31—Ba1	−139.12 (9)
Ba2ⁱⁱ—Ba1—C41—O42	−23.2 (2)	O12—Ba2—O31—Ba1	−5.77 (8)
Ba1ⁱ—Ba1—C41—O42	−149.9 (3)	O22^iv—Ba2—O31—Ba1	−50.67 (13)
O31—Ba1—C41—O41	−81.5 (3)	C31—Ba2—O31—Ba1	−162.9 (3)
O41ⁱ—Ba1—C41—O41	43.5 (2)	C11—Ba2—O31—Ba1	11.37 (10)
O42—Ba1—C41—O41	−178.9 (4)	O31—C31—O32—Ba2ⁱⁱⁱ	122.4 (3)
O22ⁱ—Ba1—C41—O41	109.5 (2)	C32—C31—O32—Ba2ⁱⁱⁱ	−54.8 (4)
O21—Ba1—C41—O41	−27.9 (2)	Ba2—C31—O32—Ba2ⁱⁱⁱ	126.7 (3)
O12—Ba1—C41—O41	−107.8 (2)	O31—C31—O32—Ba2	−4.2 (4)
O12ⁱⁱ—Ba1—C41—O41	−178.6 (2)	C32—C31—O32—Ba2	178.5 (3)
O2W—Ba1—C41—O41	107.0 (2)	O42ⁱⁱ—Ba2—O32—C31	−78.1 (2)
Ba2ⁱⁱ—Ba1—C41—O41	157.9 (2)	O33ⁱⁱⁱ—Ba2—O32—C31	140.71 (19)
Ba1ⁱ—Ba1—C41—O41	31.14 (18)	O32ⁱⁱⁱ—Ba2—O32—C31	137.7 (2)
O31—Ba1—C41—C42	116 (4)	O11—Ba2—O32—C31	16.0 (3)
O41ⁱ—Ba1—C41—C42	−119 (4)	O3W—Ba2—O32—C31	64.9 (2)
O42—Ba1—C41—C42	18 (4)	O1W—Ba2—O32—C31	−155.7 (2)
O22ⁱ—Ba1—C41—C42	−53 (4)	O31—Ba2—O32—C31	2.12 (18)
O21—Ba1—C41—C42	169 (4)	O12—Ba2—O32—C31	−18.2 (2)
O12—Ba1—C41—C42	89 (4)	O22^iv—Ba2—O32—C31	−98.7 (2)
O41—Ba1—C41—C42	−163 (4)	C11—Ba2—O32—C31	−2.5 (2)
O12ⁱⁱ—Ba1—C41—C42	18 (4)	O42ⁱⁱ—Ba2—O32—Ba2ⁱⁱⁱ	144.18 (11)
O2W—Ba1—C41—C42	−56 (4)	O33ⁱⁱⁱ—Ba2—O32—Ba2ⁱⁱⁱ	3.03 (15)
Ba2ⁱⁱ—Ba1—C41—C42	−5 (4)	O32ⁱⁱⁱ—Ba2—O32—Ba2ⁱⁱⁱ	0.0
Ba1ⁱ—Ba1—C41—C42	−132 (4)	O11—Ba2—O32—Ba2ⁱⁱⁱ	−121.66 (14)
O42—C41—C42—N41	−142.0 (4)	O3W—Ba2—O32—Ba2ⁱⁱⁱ	−72.80 (9)
O41—C41—C42—N41	38.3 (6)	O1W—Ba2—O32—Ba2ⁱⁱⁱ	66.66 (10)
Ba1—C41—C42—N41	−159 (4)	O31—Ba2—O32—Ba2ⁱⁱⁱ	−135.57 (14)
O43—C43—C44—C45	−150.4 (5)	O12—Ba2—O32—Ba2ⁱⁱⁱ	−155.92 (8)
N41—C43—C44—C45	27.9 (6)	O22^iv—Ba2—O32—Ba2ⁱⁱⁱ	123.61 (9)
O43—C43—C44—C49	26.0 (6)	C31—Ba2—O32—Ba2ⁱⁱⁱ	−137.7 (2)
N41—C43—C44—C49	−155.7 (4)	C11—Ba2—O32—Ba2ⁱⁱⁱ	−140.16 (9)
C49—C44—C45—C46	−3.7 (8)	N31—C33—O33—Ba2ⁱⁱⁱ	−71.3 (5)
C43—C44—C45—C46	172.6 (5)	C34—C33—O33—Ba2ⁱⁱⁱ	108.8 (4)
C44—C45—C46—C47	2.5 (9)	O42—C41—O41—Ba1ⁱ	−111.2 (4)
C45—C46—C47—C48	0.3 (10)	C42—C41—O41—Ba1ⁱ	68.4 (5)
C46—C47—C48—C49	−1.9 (9)	Ba1—C41—O41—Ba1ⁱ	−110.2 (3)
C47—C48—C49—C44	0.6 (8)	O42—C41—O41—Ba1	−1.1 (4)
C45—C44—C49—C48	2.2 (7)	C42—C41—O41—Ba1	178.6 (3)
C43—C44—C49—C48	−174.4 (4)	O31—Ba1—O41—C41	129.8 (2)
O13—C13—N11—C12	−2.1 (6)	O41ⁱ—Ba1—O41—C41	−135.2 (2)
C14—C13—N11—C12	176.7 (4)	O42—Ba1—O41—C41	0.6 (2)
C11—C12—N11—C13	92.9 (5)	O22ⁱ—Ba1—O41—C41	−64.0 (2)
O23—C23—N21—C22	6.6 (8)	O21—Ba1—O41—C41	150.2 (2)
C24—C23—N21—C22	−168.8 (4)	O12—Ba1—O41—C41	70.5 (2)
C21—C22—N21—C23	−109.5 (5)	O12ⁱⁱ—Ba1—O41—C41	1.6 (2)
O33—C33—N31—C32	−1.4 (6)	O2W—Ba1—O41—C41	−91.2 (2)
C34—C33—N31—C32	178.5 (3)	Ba2ⁱⁱ—Ba1—O41—C41	−18.8 (2)
C31—C32—N31—C33	88.5 (5)	Ba1ⁱ—Ba1—O41—C41	−135.2 (2)
O43—C43—N41—C42	−0.6 (6)	O31—Ba1—O41—Ba1ⁱ	−95.00 (13)
C44—C43—N41—C42	−179.0 (4)	O41ⁱ—Ba1—O41—Ba1ⁱ	0.0
C41—C42—N41—C43	176.3 (4)	O42—Ba1—O41—Ba1ⁱ	135.72 (14)
O12—C11—O11—Ba2	−13.8 (4)	O22ⁱ—Ba1—O41—Ba1ⁱ	71.16 (9)
C12—C11—O11—Ba2	165.4 (3)	O21—Ba1—O41—Ba1ⁱ	−74.67 (9)
O42ⁱⁱ—Ba2—O11—C11	41.0 (3)	O12—Ba1—O41—Ba1ⁱ	−154.37 (9)
O33ⁱⁱⁱ—Ba2—O11—C11	176.0 (3)	O12ⁱⁱ—Ba1—O41—Ba1ⁱ	136.72 (8)
O32ⁱⁱⁱ—Ba2—O11—C11	−145.6 (2)	O2W—Ba1—O41—Ba1ⁱ	43.99 (13)
O32—Ba2—O11—C11	−41.9 (3)	C41—Ba1—O41—Ba1ⁱ	135.2 (2)
O3W—Ba2—O11—C11	−90.2 (3)	Ba2ⁱⁱ—Ba1—O41—Ba1ⁱ	116.34 (7)
O1W—Ba2—O11—C11	126.9 (3)	O41—C41—O42—Ba2ⁱⁱ	126.8 (3)
O31—Ba2—O11—C11	−31.8 (3)	C42—C41—O42—Ba2ⁱⁱ	−52.9 (5)
O12—Ba2—O11—C11	7.0 (2)	Ba1—C41—O42—Ba2ⁱⁱ	125.6 (4)
O22^iv—Ba2—O11—C11	89.3 (3)	O41—C41—O42—Ba1	1.2 (4)
C31—Ba2—O11—C11	−34.5 (3)	C42—C41—O42—Ba1	−178.5 (3)
O11—C11—O12—Ba1	124.4 (4)	O31—Ba1—O42—C41	−119.3 (2)
C12—C11—O12—Ba1	−54.9 (4)	O41ⁱ—Ba1—O42—C41	45.7 (2)
Ba2—C11—O12—Ba1	111.3 (2)	O22ⁱ—Ba1—O42—C41	98.6 (2)
O11—C11—O12—Ba1ⁱⁱ	−84.8 (4)	O21—Ba1—O42—C41	−30.9 (3)
C12—C11—O12—Ba1ⁱⁱ	96.0 (3)	O12—Ba1—O42—C41	−104.4 (2)
Ba2—C11—O12—Ba1ⁱⁱ	−97.82 (18)	O41—Ba1—O42—C41	−0.6 (2)
O11—C11—O12—Ba2	13.1 (4)	O12ⁱⁱ—Ba1—O42—C41	−179.6 (2)
C12—C11—O12—Ba2	−166.2 (3)	O2W—Ba1—O42—C41	119.2 (2)
O31—Ba1—O12—C11	−108.7 (3)	Ba2ⁱⁱ—Ba1—O42—C41	146.7 (3)
O41ⁱ—Ba1—O12—C11	−24.3 (3)	Ba1ⁱ—Ba1—O42—C41	25.3 (2)
O42—Ba1—O12—C11	80.0 (3)	O31—Ba1—O42—Ba2ⁱⁱ	94.00 (15)
O22ⁱ—Ba1—O12—C11	108.6 (3)	O41ⁱ—Ba1—O42—Ba2ⁱⁱ	−101.05 (9)
O21—Ba1—O12—C11	−33.6 (3)	O22ⁱ—Ba1—O42—Ba2ⁱⁱ	−48.09 (9)
O41—Ba1—O12—C11	36.2 (3)	O21—Ba1—O42—Ba2ⁱⁱ	−177.63 (8)
O12ⁱⁱ—Ba1—O12—C11	154.0 (3)	O12—Ba1—O42—Ba2ⁱⁱ	108.84 (10)
O2W—Ba1—O12—C11	−164.9 (2)	O41—Ba1—O42—Ba2ⁱⁱ	−147.30 (15)
C41—Ba1—O12—C11	58.0 (3)	O12ⁱⁱ—Ba1—O42—Ba2ⁱⁱ	33.65 (8)
Ba2ⁱⁱ—Ba1—O12—C11	114.8 (3)	O2W—Ba1—O42—Ba2ⁱⁱ	−27.48 (13)
Ba1ⁱ—Ba1—O12—C11	18.1 (3)	C41—Ba1—O42—Ba2ⁱⁱ	−146.7 (3)
O31—Ba1—O12—Ba1ⁱⁱ	97.27 (10)	Ba1ⁱ—Ba1—O42—Ba2ⁱⁱ	−121.45 (9)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N31—H31···O13ⁱⁱ	0.86	2.14	2.894 (4)	147
O2W—H2A···O13ⁱⁱ	0.86 (1)	1.93 (2)	2.783 (4)	169 (6)
N41—H41···O2Wⁱ	0.86	2.55	3.171 (5)	130
O2W—H2B···O22ⁱ	0.86 (1)	2.11 (5)	2.799 (4)	137 (6)
O1W—H1A···O3Wⁱⁱⁱ	0.86 (1)	2.04 (1)	2.901 (4)	177 (6)
O1W—H1B···O21^iv	0.85 (1)	2.53 (4)	3.139 (4)	129 (4)
O3W—H3B···O43^vi	0.86 (1)	2.02 (2)	2.861 (4)	166 (5)
O3W—H3A···O21	0.86 (1)	1.94 (1)	2.797 (4)	177 (4)
N11—H11···O23	0.86	1.98	2.820 (5)	166

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

Comparison of angles (°) between different planes in (I), illustrating the differences in the configurations of hippuric acids 1–4 top

Name	Planes 1 and 2	Planes 2 and 3
Hippuric acid-1	15.1 (3)	82.7 (3)
Hippuric acid-2	26.4 (2)	66.1 (3)
Hippuric acid-3	24.9 (3)	70.4 (3)
Hippuric acid-4	27.7 (2)	36.5 (3)

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