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The title compound, [Ba
2(C
9H
8NO
3)
4(H
2O)
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.
Supporting information
CCDC reference: 647293
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
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 |
Mr = 1041.37 | F(000) = 1238 |
Triclinic, P1 | Dx = 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 | Rint = 0.029 |
Graphite monochromator | θmax = 25.1°, θmin = 2.4° |
ω scans | h = −1→10 |
Absorption correction: ψ scan (North et al., 1968) | k = −13→13 |
Tmin = 0.679, Tmax = 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(Fo2) + (0.0768P)2 + 1.3028P] where P = (Fo2 + 2Fc2)/3 |
6866 reflections | (Δ/σ)max < 0.001 |
538 parameters | Δρmax = 2.46 e Å−3 |
6 restraints | Δρmin = −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 | Uiso*/Ueq | |
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—O22iv | 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—Ba2v | 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—O22iv | 60.87 (8) | C47—C48—C49 | 120.4 (6) |
O33iii—Ba2—O22iv | 79.18 (7) | C47—C48—H48 | 119.8 |
O32iii—Ba2—O22iv | 129.88 (7) | C49—C48—H48 | 119.8 |
O11—Ba2—O22iv | 69.52 (9) | C48—C49—C44 | 120.2 (6) |
O32—Ba2—O22iv | 129.14 (7) | C48—C49—H49 | 119.9 |
O3W—Ba2—O22iv | 149.61 (8) | C44—C49—H49 | 119.9 |
O1W—Ba2—O22iv | 72.19 (8) | C13—N11—C12 | 122.0 (3) |
O31—Ba2—O22iv | 123.25 (7) | C13—N11—H11 | 119.0 |
O12—Ba2—O22iv | 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 |
O22iv—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) |
O22iv—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—Ba2v | 112.2 (2) |
N11—C12—H12A | 108.4 | Ba1i—O22—Ba2v | 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) |
O22iv—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) |
O22iv—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) |
O22iv—Ba2—C11—C12 | −176.0 (12) | O22iv—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) | O22iv—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) | O22iv—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) |
O22iv—Ba2—C31—O32 | 99.8 (2) | O21—C21—O22—Ba2v | 95.1 (4) |
C11—Ba2—C31—O32 | 177.99 (19) | C22—C21—O22—Ba2v | −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) |
O22iv—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) |
O22iv—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) | O22iv—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) | O22iv—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) | O22iv—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) | O22iv—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) |
O22iv—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···O21iv | 0.85 (1) | 2.53 (4) | 3.139 (4) | 129 (4) |
O3W—H3B···O43vi | 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 topName | 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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