catena-Poly­[[[tri­aqua­bis(2,6-diacet­amido­benzoato)­terbium(III)]-μ-2,6-diacet­amido­benzoato] monohydrate]

The title compound, {[Tb(C₁₁H₁₁N₂O₄)₃(H₂O)₃]·H₂O}_n, has a Tb ion coordinated by bulky benzoate ligands. The Tb ion coordination sphere is occupied by nine O atoms, five from benzoate groups, three from water mol­ecules and one from an amide carbonyl group of a neighboring ligand. Five amide NH groups of the three ligands are involved in intramolecular N—H...O hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.028
• wR factor = 0.083
• Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.55 Ratio
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H14    ..  H19     ..       2.06 Ang.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.562     0.675
            Tmin' and Tmax expected:      0.666     0.674
            RR' =      0.842
            Please check that your absorption correction is appropriate.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.19 Ratio
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C28
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C30
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H10    ..  H26     ..       2.13 Ang.

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

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

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Computing details

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corpration, 1991); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corpration, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: TEXSAN; software used to prepare material for publication: TEXSAN.

catena-Poly[[triaquabis(2,6-diacetamidobenzoato)terbium(III)]-µ-2,6- diacetamidobenzoato] monohydrate]

Crystal data

[Tb(C11H11N2O4)3(H2O)3]·H2O	F(000) = 1896
Mr = 936.64	Dx = 1.662 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71069 Å
a = 9.4505 (2) Å	Cell parameters from 31087 reflections
b = 28.9468 (8) Å	θ = 1.5–27.5°
c = 13.7255 (2) Å	µ = 1.97 mm^−1
β = 94.608 (1)°	T = 200 K
V = 3742.63 (14) Å^3	Block, colorless
Z = 4	0.20 × 0.20 × 0.20 mm

Data collection

Rigaku R-AXIS RAPID Imaging Plate diffractometer	8325 independent reflections
Radiation source: fine-focus sealed tube	7077 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.053
Detector resolution: 10.00 pixels mm^-1	θmax = 27.5°, θmin = 1.4°
ω scans	h = −10→12
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −37→37
Tmin = 0.562, Tmax = 0.675	l = −17→17
32750 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.083	H atoms treated by a mixture of independent and constrained refinement
S = 1.16	w = 1/[σ^2(Fo^2) + (0.0479P)^2] where P = (Fo^2 + 2Fc^2)/3
8325 reflections	(Δ/σ)max = 0.001
505 parameters	Δρmax = 0.71 e Å^−3
0 restraints	Δρmin = −1.03 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
Tb	0.697593 (13)	0.159008 (4)	0.723066 (9)	0.01368 (6)
O1	0.9456 (4)	−0.10054 (11)	0.9516 (2)	0.0616 (9)
O2	0.5481 (3)	0.11099 (9)	1.16334 (17)	0.0402 (7)
O3	0.0430 (3)	0.21713 (10)	0.52385 (19)	0.0397 (6)
O4	0.3156 (4)	−0.04567 (10)	0.5324 (2)	0.0551 (8)
O5	0.5865 (2)	0.27520 (7)	0.92251 (14)	0.0207 (4)
O6	−0.0472 (2)	0.16811 (8)	0.74349 (17)	0.0226 (5)
O11	0.8061 (3)	0.03872 (9)	0.77719 (16)	0.0344 (6)
O12	0.7425 (2)	0.10287 (7)	0.84770 (14)	0.0201 (4)
O21	0.5168 (2)	0.15209 (7)	0.58851 (16)	0.0216 (5)
O22	0.5103 (2)	0.09516 (8)	0.69361 (16)	0.0239 (5)
O31	0.5641 (2)	0.23261 (7)	0.71624 (15)	0.0194 (4)
O32	0.4728 (2)	0.17744 (7)	0.80239 (15)	0.0197 (4)
O41	0.7668 (2)	0.20463 (8)	0.86318 (16)	0.0263 (5)
O42	0.7932 (2)	0.09787 (8)	0.62811 (16)	0.0234 (5)
O43	0.7754 (2)	0.20438 (8)	0.59300 (15)	0.0238 (5)
O44	1.0777 (3)	−0.18387 (10)	0.9738 (2)	0.0513 (8)
N1	0.8613 (3)	−0.03386 (10)	0.8794 (2)	0.0332 (7)
H1	0.8616	−0.0187	0.8255	0.040*
N2	0.6265 (3)	0.09800 (9)	1.01306 (19)	0.0278 (6)
H2	0.6374	0.1116	0.9585	0.033*
N3	0.2582 (3)	0.18051 (11)	0.5274 (2)	0.0272 (6)
H3	0.3479	0.1860	0.5298	0.033*
N4	0.3832 (3)	0.02169 (10)	0.6070 (2)	0.0296 (6)
H4	0.4438	0.0330	0.6507	0.036*
N5	0.4865 (3)	0.31883 (9)	0.79718 (18)	0.0181 (5)
H5	0.5001	0.3418	0.7592	0.022*
N6	0.1904 (3)	0.18020 (9)	0.77240 (18)	0.0193 (5)
H6	0.2699	0.1658	0.7823	0.023*
C1	0.7640 (3)	0.05964 (11)	0.8493 (2)	0.0208 (6)
C2	0.4566 (3)	0.11638 (11)	0.6197 (2)	0.0200 (6)
C3	0.4673 (3)	0.21788 (10)	0.7658 (2)	0.0152 (6)
C11	0.7357 (3)	0.03196 (10)	0.9396 (2)	0.0218 (6)
C12	0.7757 (4)	−0.01516 (11)	0.9483 (2)	0.0265 (7)
C13	0.7326 (4)	−0.04250 (12)	1.0237 (3)	0.0356 (8)
H7	0.7561	−0.0737	1.0271	0.043*
C14	0.6549 (4)	−0.02285 (13)	1.0931 (2)	0.0358 (8)
H8	0.6248	−0.0412	1.1430	0.043*
C15	0.6205 (4)	0.02310 (12)	1.0909 (2)	0.0317 (8)
H9	0.5696	0.0358	1.1396	0.038*
C16	0.6620 (4)	0.05070 (11)	1.0155 (2)	0.0243 (7)
C17	0.9438 (4)	−0.07234 (13)	0.8851 (3)	0.0361 (8)
C18	1.0384 (4)	−0.07708 (14)	0.8044 (3)	0.0446 (10)
H10	1.0170	−0.1053	0.7697	0.054*
H11	1.1355	−0.0775	0.8309	0.054*
H12	1.0238	−0.0514	0.7604	0.054*
C19	0.5780 (4)	0.12526 (12)	1.0829 (2)	0.0290 (7)
C20	0.5684 (6)	0.17461 (15)	1.0567 (3)	0.0539 (13)
H13	0.6310	0.1921	1.1013	0.065*
H14	0.4727	0.1851	1.0605	0.065*
H15	0.5954	0.1788	0.9913	0.065*
C21	0.3186 (3)	0.10079 (11)	0.5687 (2)	0.0231 (7)
C22	0.2203 (3)	0.13338 (13)	0.5270 (2)	0.0262 (7)
C23	0.0898 (4)	0.11916 (15)	0.4841 (3)	0.0355 (9)
H16	0.0242	0.1408	0.4585	0.043*
C24	0.0579 (4)	0.07275 (15)	0.4795 (3)	0.0404 (9)
H17	−0.0296	0.0634	0.4504	0.048*
C25	0.1534 (4)	0.03953 (14)	0.5174 (3)	0.0388 (9)
H18	0.1312	0.0083	0.5116	0.047*
C26	0.2834 (4)	0.05359 (12)	0.5642 (2)	0.0280 (7)
C27	0.1739 (4)	0.21837 (13)	0.5246 (2)	0.0278 (7)
C28	0.2522 (4)	0.26323 (13)	0.5230 (3)	0.0333 (8)
H19	0.3523	0.2573	0.5239	0.040*
H20	0.2333	0.2812	0.5793	0.040*
H21	0.2214	0.2800	0.4648	0.040*
C29	0.3976 (4)	−0.02400 (13)	0.5895 (2)	0.0349 (8)
C30	0.5228 (5)	−0.04612 (13)	0.6454 (3)	0.0415 (10)
H22	0.5259	−0.0783	0.6292	0.050*
H23	0.5141	−0.0428	0.7142	0.050*
H24	0.6085	−0.0314	0.6285	0.050*
C31	0.3396 (3)	0.24815 (10)	0.77715 (19)	0.0163 (6)
C32	0.3526 (3)	0.29606 (11)	0.7844 (2)	0.0176 (6)
C33	0.2334 (3)	0.32472 (11)	0.7781 (2)	0.0231 (6)
H25	0.2433	0.3567	0.7811	0.028*
C34	0.0998 (3)	0.30464 (12)	0.7671 (2)	0.0268 (7)
H26	0.0200	0.3235	0.7605	0.032*
C35	0.0826 (3)	0.25766 (11)	0.7658 (2)	0.0232 (6)
H27	−0.0082	0.2450	0.7611	0.028*
C36	0.2005 (3)	0.22886 (10)	0.7715 (2)	0.0176 (6)
C37	0.5930 (3)	0.30754 (10)	0.8633 (2)	0.0189 (6)
C38	0.7244 (4)	0.33711 (13)	0.8621 (3)	0.0357 (9)
H28	0.8042	0.3180	0.8501	0.043*
H29	0.7420	0.3523	0.9241	0.043*
H30	0.7107	0.3599	0.8113	0.043*
C39	0.0743 (3)	0.15270 (10)	0.7600 (2)	0.0187 (6)
C40	0.1031 (3)	0.10240 (11)	0.7696 (3)	0.0275 (7)
H31	0.0539	0.0901	0.8224	0.033*
H32	0.2033	0.0975	0.7827	0.033*
H33	0.0707	0.0871	0.7099	0.033*
H34	0.7047	0.2210	0.8838	0.033*
H35	0.8254	0.1951	0.9169	0.033*
H36	0.7488	0.0854	0.5706	0.033*
H37	0.8038	0.0718	0.6673	0.033*
H38	0.7228	0.2111	0.5395	0.033*
H39	0.8660	0.2080	0.5780	0.033*
H40	1.0184	−0.1597	0.9576	0.033*
H41	1.0297	−0.2083	0.9511	0.033*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tb	0.01143 (8)	0.01293 (8)	0.01642 (8)	−0.00051 (5)	−0.00039 (5)	−0.00034 (5)
O1	0.078 (2)	0.0409 (18)	0.068 (2)	0.0350 (17)	0.0149 (18)	0.0197 (15)
O2	0.071 (2)	0.0267 (13)	0.0256 (12)	0.0048 (13)	0.0179 (13)	−0.0006 (10)
O3	0.0222 (12)	0.0568 (18)	0.0408 (15)	0.0077 (12)	0.0063 (11)	0.0122 (13)
O4	0.075 (2)	0.0361 (17)	0.0516 (18)	−0.0169 (16)	−0.0088 (16)	−0.0167 (13)
O5	0.0223 (11)	0.0203 (11)	0.0190 (10)	−0.0006 (9)	−0.0016 (9)	−0.0001 (8)
O6	0.0116 (10)	0.0241 (12)	0.0314 (12)	0.0008 (8)	−0.0017 (9)	−0.0031 (9)
O11	0.0552 (17)	0.0218 (12)	0.0282 (13)	0.0094 (11)	0.0149 (12)	0.0004 (9)
O12	0.0238 (11)	0.0165 (11)	0.0195 (10)	0.0018 (8)	−0.0010 (9)	0.0011 (8)
O21	0.0177 (11)	0.0212 (11)	0.0249 (11)	−0.0071 (8)	−0.0045 (9)	0.0028 (8)
O22	0.0236 (11)	0.0211 (12)	0.0261 (11)	−0.0036 (9)	−0.0035 (10)	−0.0003 (9)
O31	0.0159 (10)	0.0199 (11)	0.0229 (11)	0.0005 (8)	0.0052 (9)	0.0002 (8)
O32	0.0157 (10)	0.0169 (10)	0.0265 (11)	0.0014 (8)	0.0023 (9)	0.0029 (9)
O41	0.0241 (11)	0.0268 (12)	0.0267 (11)	0.0088 (10)	−0.0066 (9)	−0.0090 (9)
O42	0.0255 (12)	0.0212 (11)	0.0233 (11)	−0.0002 (9)	0.0003 (9)	−0.0045 (9)
O43	0.0161 (10)	0.0316 (13)	0.0235 (11)	−0.0006 (9)	0.0015 (9)	0.0088 (9)
O44	0.0517 (18)	0.0332 (16)	0.0629 (19)	0.0103 (13)	−0.0323 (15)	−0.0051 (14)
N1	0.0462 (18)	0.0212 (15)	0.0331 (16)	0.0129 (13)	0.0090 (14)	0.0025 (12)
N2	0.0422 (17)	0.0215 (14)	0.0210 (13)	0.0053 (12)	0.0095 (13)	0.0016 (10)
N3	0.0180 (13)	0.0353 (17)	0.0279 (14)	−0.0031 (12)	−0.0007 (11)	0.0044 (12)
N4	0.0317 (15)	0.0253 (15)	0.0313 (15)	−0.0133 (13)	−0.0013 (12)	−0.0036 (12)
N5	0.0196 (13)	0.0145 (12)	0.0204 (12)	−0.0030 (10)	0.0023 (10)	0.0002 (9)
N6	0.0110 (12)	0.0185 (13)	0.0281 (14)	0.0004 (10)	0.0004 (10)	0.0009 (10)
C1	0.0208 (15)	0.0190 (15)	0.0223 (15)	0.0009 (12)	0.0011 (13)	0.0014 (12)
C2	0.0160 (14)	0.0216 (15)	0.0222 (15)	−0.0009 (12)	0.0011 (12)	−0.0055 (12)
C3	0.0137 (13)	0.0172 (14)	0.0143 (13)	0.0007 (11)	−0.0012 (11)	−0.0038 (10)
C11	0.0242 (16)	0.0153 (15)	0.0252 (15)	0.0003 (12)	−0.0014 (13)	0.0021 (12)
C12	0.0303 (17)	0.0203 (17)	0.0287 (17)	0.0071 (13)	0.0020 (14)	0.0033 (13)
C13	0.052 (2)	0.0182 (17)	0.037 (2)	0.0069 (16)	0.0054 (18)	0.0074 (14)
C14	0.051 (2)	0.0303 (19)	0.0259 (17)	0.0017 (17)	0.0040 (17)	0.0074 (15)
C15	0.047 (2)	0.0240 (17)	0.0246 (16)	0.0024 (16)	0.0091 (16)	0.0032 (13)
C16	0.0313 (17)	0.0205 (16)	0.0209 (15)	0.0007 (13)	0.0020 (14)	0.0020 (12)
C17	0.035 (2)	0.0266 (19)	0.045 (2)	0.0097 (15)	−0.0023 (17)	−0.0029 (16)
C18	0.044 (2)	0.034 (2)	0.056 (2)	0.0115 (18)	0.006 (2)	−0.0132 (18)
C19	0.038 (2)	0.0255 (18)	0.0246 (16)	0.0064 (15)	0.0083 (15)	−0.0003 (13)
C20	0.095 (4)	0.033 (2)	0.037 (2)	0.031 (2)	0.024 (2)	0.0039 (18)
C21	0.0177 (14)	0.0310 (18)	0.0204 (15)	−0.0090 (13)	0.0008 (12)	−0.0009 (12)
C22	0.0191 (16)	0.038 (2)	0.0214 (15)	−0.0094 (14)	−0.0011 (13)	0.0029 (13)
C23	0.0192 (16)	0.050 (2)	0.0355 (19)	−0.0103 (16)	−0.0081 (15)	0.0093 (17)
C24	0.0298 (19)	0.051 (3)	0.039 (2)	−0.0191 (18)	−0.0082 (17)	0.0022 (18)
C25	0.034 (2)	0.040 (2)	0.042 (2)	−0.0218 (17)	−0.0021 (17)	−0.0033 (17)
C26	0.0283 (17)	0.0330 (19)	0.0230 (16)	−0.0104 (15)	0.0038 (14)	−0.0007 (13)
C27	0.0232 (16)	0.045 (2)	0.0154 (14)	0.0053 (15)	0.0032 (13)	0.0054 (13)
C28	0.036 (2)	0.036 (2)	0.0290 (18)	0.0083 (16)	0.0041 (16)	0.0025 (14)
C29	0.053 (2)	0.0285 (19)	0.0251 (17)	−0.0143 (17)	0.0119 (17)	−0.0039 (14)
C30	0.066 (3)	0.0237 (19)	0.036 (2)	−0.0032 (18)	0.017 (2)	0.0018 (15)
C31	0.0151 (13)	0.0207 (15)	0.0132 (13)	0.0026 (11)	0.0022 (11)	0.0008 (11)
C32	0.0166 (14)	0.0206 (15)	0.0155 (13)	0.0004 (12)	0.0011 (11)	0.0005 (11)
C33	0.0237 (16)	0.0165 (14)	0.0293 (16)	0.0030 (12)	0.0029 (13)	−0.0021 (12)
C34	0.0210 (16)	0.0254 (17)	0.0338 (18)	0.0073 (13)	0.0014 (14)	−0.0024 (13)
C35	0.0151 (14)	0.0266 (17)	0.0280 (16)	0.0013 (12)	0.0025 (13)	−0.0015 (13)
C36	0.0171 (14)	0.0204 (15)	0.0149 (14)	0.0005 (11)	−0.0004 (11)	0.0002 (11)
C37	0.0183 (14)	0.0175 (15)	0.0212 (14)	−0.0007 (11)	0.0025 (12)	−0.0046 (11)
C38	0.0234 (18)	0.038 (2)	0.044 (2)	−0.0093 (15)	−0.0043 (16)	0.0082 (16)
C39	0.0164 (14)	0.0227 (16)	0.0171 (14)	−0.0018 (12)	0.0009 (12)	0.0007 (11)
C40	0.0188 (16)	0.0209 (16)	0.0425 (19)	−0.0003 (13)	0.0009 (15)	0.0028 (14)

Geometric parameters (Å, º)

Tb—O12	2.373 (2)	C3—C31	1.509 (4)
Tb—O43	2.380 (2)	C11—C16	1.407 (4)
Tb—O41	2.381 (2)	C11—C12	1.418 (4)
Tb—O42	2.416 (2)	C12—C13	1.390 (5)
Tb—O6^i	2.420 (2)	C13—C14	1.372 (5)
Tb—O21	2.421 (2)	C13—H7	0.9300
Tb—O31	2.474 (2)	C14—C15	1.369 (5)
Tb—O32	2.520 (2)	C14—H8	0.9300
Tb—O22	2.569 (2)	C15—C16	1.389 (4)
Tb—C3	2.862 (3)	C15—H9	0.9300
Tb—C2	2.864 (3)	C17—C18	1.485 (5)
O1—C17	1.224 (5)	C18—H10	0.9600
O2—C19	1.233 (4)	C18—H11	0.9600
O3—C27	1.237 (4)	C18—H12	0.9600
O4—C29	1.229 (5)	C19—C20	1.474 (5)
O5—C37	1.245 (4)	C20—H13	0.9600
O6—C39	1.235 (4)	C20—H14	0.9600
O6—Tb^ii	2.420 (2)	C20—H15	0.9600
O11—C1	1.252 (4)	C21—C26	1.406 (5)
O12—C1	1.268 (4)	C21—C22	1.412 (5)
O21—C2	1.271 (4)	C22—C23	1.386 (5)
O22—C2	1.257 (4)	C23—C24	1.377 (6)
O31—C3	1.257 (3)	C23—H16	0.9300
O32—C3	1.273 (4)	C24—C25	1.391 (6)
O41—H34	0.8218	C24—H17	0.9300
O41—H35	0.9276	C25—C26	1.401 (5)
O42—H36	0.9361	C25—H18	0.9300
O42—H37	0.9273	C27—C28	1.496 (5)
O43—H38	0.8752	C28—H19	0.9600
O43—H39	0.9026	C28—H20	0.9600
O44—H40	0.9128	C28—H21	0.9600
O44—H41	0.8837	C29—C30	1.501 (6)
N1—C17	1.358 (4)	C30—H22	0.9600
N1—C12	1.401 (4)	C30—H23	0.9600
N1—H1	0.8600	C30—H24	0.9600
N2—C19	1.349 (4)	C31—C32	1.395 (4)
N2—C16	1.409 (4)	C31—C36	1.425 (4)
N2—H2	0.8600	C32—C33	1.396 (4)
N3—C27	1.354 (5)	C33—C34	1.387 (5)
N3—C22	1.411 (5)	C33—H25	0.9300
N3—H3	0.8600	C34—C35	1.370 (5)
N4—C29	1.353 (5)	C34—H26	0.9300
N4—C26	1.413 (5)	C35—C36	1.389 (4)
N4—H4	0.8600	C35—H27	0.9300
N5—C37	1.340 (4)	C37—C38	1.510 (4)
N5—C32	1.425 (4)	C38—H28	0.9600
N5—H5	0.8600	C38—H29	0.9600
N6—C39	1.355 (4)	C38—H30	0.9600
N6—C36	1.412 (4)	C39—C40	1.485 (4)
N6—H6	0.8600	C40—H31	0.9600
C1—C11	1.518 (4)	C40—H32	0.9600
C2—C21	1.500 (4)	C40—H33	0.9600
O12—Tb—O43	150.52 (7)	C12—C11—C1	120.9 (3)
O12—Tb—O41	77.05 (8)	C13—C12—N1	120.1 (3)
O43—Tb—O41	102.62 (8)	C13—C12—C11	121.2 (3)
O12—Tb—O42	80.46 (7)	N1—C12—C11	118.7 (3)
O43—Tb—O42	81.27 (8)	C14—C13—C12	119.1 (3)
O41—Tb—O42	138.75 (7)	C14—C13—H7	120.5
O12—Tb—O6^i	82.66 (7)	C12—C13—H7	120.5
O43—Tb—O6^i	70.21 (7)	C15—C14—C13	121.8 (3)
O41—Tb—O6^i	68.87 (7)	C15—C14—H8	119.1
O42—Tb—O6^i	74.33 (7)	C13—C14—H8	119.1
O12—Tb—O21	124.58 (7)	C14—C15—C16	119.6 (3)
O43—Tb—O21	73.45 (7)	C14—C15—H9	120.2
O41—Tb—O21	142.49 (7)	C16—C15—H9	120.2
O42—Tb—O21	78.43 (7)	C15—C16—C11	121.1 (3)
O6^i—Tb—O21	137.13 (7)	C15—C16—N2	119.7 (3)
O12—Tb—O31	132.70 (7)	C11—C16—N2	119.2 (3)
O43—Tb—O31	71.57 (7)	O1—C17—N1	124.4 (4)
O41—Tb—O31	70.07 (7)	O1—C17—C18	121.4 (3)
O42—Tb—O31	145.30 (7)	N1—C17—C18	114.2 (3)
O6^i—Tb—O31	114.28 (7)	C17—C18—H10	109.5
O21—Tb—O31	73.49 (7)	C17—C18—H11	109.5
O12—Tb—O32	86.65 (7)	H10—C18—H11	109.5
O43—Tb—O32	121.95 (7)	C17—C18—H12	109.5
O41—Tb—O32	73.74 (7)	H10—C18—H12	109.5
O42—Tb—O32	138.82 (7)	H11—C18—H12	109.5
O6^i—Tb—O32	142.52 (7)	O2—C19—N2	123.7 (3)
O21—Tb—O32	77.26 (7)	O2—C19—C20	121.9 (3)
O31—Tb—O32	52.35 (7)	N2—C19—C20	114.3 (3)
O12—Tb—O22	72.65 (7)	C19—C20—H13	109.5
O43—Tb—O22	121.98 (7)	C19—C20—H14	109.5
O41—Tb—O22	131.86 (8)	H13—C20—H14	109.5
O42—Tb—O22	70.78 (7)	C19—C20—H15	109.5
O6^i—Tb—O22	139.86 (7)	H13—C20—H15	109.5
O21—Tb—O22	52.07 (7)	H14—C20—H15	109.5
O31—Tb—O22	105.70 (7)	C26—C21—C22	119.1 (3)
O32—Tb—O22	68.05 (7)	C26—C21—C2	120.4 (3)
O12—Tb—C3	110.79 (7)	C22—C21—C2	120.5 (3)
O43—Tb—C3	96.38 (8)	C23—C22—N3	120.4 (3)
O41—Tb—C3	70.63 (8)	C23—C22—C21	120.5 (3)
O42—Tb—C3	150.49 (8)	N3—C22—C21	119.1 (3)
O6^i—Tb—C3	132.74 (8)	C24—C23—C22	119.5 (4)
O21—Tb—C3	72.77 (8)	C24—C23—H16	120.2
O31—Tb—C3	25.98 (7)	C22—C23—H16	120.2
O32—Tb—C3	26.40 (7)	C23—C24—C25	121.6 (3)
O22—Tb—C3	86.26 (8)	C23—C24—H17	119.2
O12—Tb—C2	98.69 (8)	C25—C24—H17	119.2
O43—Tb—C2	98.49 (8)	C24—C25—C26	119.3 (4)
O41—Tb—C2	142.65 (8)	C24—C25—H18	120.3
O42—Tb—C2	74.58 (8)	C26—C25—H18	120.3
O6^i—Tb—C2	148.19 (8)	C25—C26—C21	119.8 (3)
O21—Tb—C2	26.14 (8)	C25—C26—N4	122.2 (3)
O31—Tb—C2	88.25 (8)	C21—C26—N4	118.0 (3)
O32—Tb—C2	68.96 (8)	O3—C27—N3	124.3 (4)
O22—Tb—C2	26.04 (8)	O3—C27—C28	121.4 (3)
C3—Tb—C2	76.73 (8)	N3—C27—C28	114.3 (3)
C39—O6—Tb^ii	152.2 (2)	C27—C28—H19	109.5
C1—O12—Tb	135.06 (19)	C27—C28—H20	109.5
C2—O21—Tb	96.76 (18)	H19—C28—H20	109.5
C2—O22—Tb	90.22 (18)	C27—C28—H21	109.5
C3—O31—Tb	94.51 (17)	H19—C28—H21	109.5
C3—O32—Tb	91.94 (16)	H20—C28—H21	109.5
Tb—O41—H34	116.1	O4—C29—N4	123.0 (4)
Tb—O41—H35	125.8	O4—C29—C30	122.6 (4)
H34—O41—H35	107.2	N4—C29—C30	114.4 (3)
Tb—O42—H36	125.2	C29—C30—H22	109.5
Tb—O42—H37	108.1	C29—C30—H23	109.5
H36—O42—H37	101.3	H22—C30—H23	109.5
Tb—O43—H38	124.3	C29—C30—H24	109.5
Tb—O43—H39	126.2	H22—C30—H24	109.5
H38—O43—H39	105.5	H23—C30—H24	109.5
H40—O44—H41	103.8	C32—C31—C36	118.0 (3)
C17—N1—C12	129.6 (3)	C32—C31—C3	121.2 (3)
C17—N1—H1	115.2	C36—C31—C3	120.6 (3)
C12—N1—H1	115.2	C31—C32—C33	121.4 (3)
C19—N2—C16	130.2 (3)	C31—C32—N5	122.7 (3)
C19—N2—H2	114.9	C33—C32—N5	115.9 (3)
C16—N2—H2	114.9	C34—C33—C32	118.7 (3)
C27—N3—C22	129.3 (3)	C34—C33—H25	120.6
C27—N3—H3	115.3	C32—C33—H25	120.6
C22—N3—H3	115.3	C35—C34—C33	121.6 (3)
C29—N4—C26	129.6 (3)	C35—C34—H26	119.2
C29—N4—H4	115.2	C33—C34—H26	119.2
C26—N4—H4	115.2	C34—C35—C36	120.1 (3)
C37—N5—C32	125.6 (3)	C34—C35—H27	119.9
C37—N5—H5	117.2	C36—C35—H27	119.9
C32—N5—H5	117.2	C35—C36—N6	123.0 (3)
C39—N6—C36	129.8 (3)	C35—C36—C31	120.0 (3)
C39—N6—H6	115.1	N6—C36—C31	117.0 (3)
C36—N6—H6	115.1	O5—C37—N5	123.5 (3)
O11—C1—O12	121.6 (3)	O5—C37—C38	121.1 (3)
O11—C1—C11	118.6 (3)	N5—C37—C38	115.4 (3)
O12—C1—C11	119.8 (3)	C37—C38—H28	109.5
O22—C2—O21	120.4 (3)	C37—C38—H29	109.5
O22—C2—C21	120.6 (3)	H28—C38—H29	109.5
O21—C2—C21	118.9 (3)	C37—C38—H30	109.5
O22—C2—Tb	63.75 (16)	H28—C38—H30	109.5
O21—C2—Tb	57.09 (15)	H29—C38—H30	109.5
C21—C2—Tb	171.2 (2)	O6—C39—N6	122.8 (3)
O31—C3—O32	121.1 (3)	O6—C39—C40	122.1 (3)
O31—C3—C31	118.8 (3)	N6—C39—C40	115.1 (3)
O32—C3—C31	120.1 (2)	C39—C40—H31	109.5
O31—C3—Tb	59.51 (14)	C39—C40—H32	109.5
O32—C3—Tb	61.66 (14)	H31—C40—H32	109.5
C31—C3—Tb	173.88 (19)	C39—C40—H33	109.5
C16—C11—C12	117.0 (3)	H31—C40—H33	109.5
C16—C11—C1	122.1 (3)	H32—C40—H33	109.5
O43—Tb—O12—C1	−70.3 (3)	O12—C1—C11—C12	−171.9 (3)
O41—Tb—O12—C1	−163.1 (3)	C17—N1—C12—C13	−19.3 (6)
O42—Tb—O12—C1	−17.9 (3)	C17—N1—C12—C11	160.2 (4)
O6^i—Tb—O12—C1	−93.2 (3)	C16—C11—C12—C13	5.7 (5)
O21—Tb—O12—C1	50.8 (3)	C1—C11—C12—C13	−170.7 (3)
O31—Tb—O12—C1	150.4 (3)	C16—C11—C12—N1	−173.7 (3)
O32—Tb—O12—C1	122.8 (3)	C1—C11—C12—N1	9.8 (5)
O22—Tb—O12—C1	54.8 (3)	N1—C12—C13—C14	176.7 (4)
C3—Tb—O12—C1	133.7 (3)	C11—C12—C13—C14	−2.7 (6)
C2—Tb—O12—C1	54.7 (3)	C12—C13—C14—C15	−1.0 (6)
O12—Tb—O21—C2	8.8 (2)	C13—C14—C15—C16	1.5 (6)
O43—Tb—O21—C2	162.73 (19)	C14—C15—C16—C11	1.8 (6)
O41—Tb—O21—C2	−108.0 (2)	C14—C15—C16—N2	179.9 (4)
O42—Tb—O21—C2	78.52 (18)	C12—C11—C16—C15	−5.2 (5)
O6^i—Tb—O21—C2	129.78 (17)	C1—C11—C16—C15	171.2 (3)
O31—Tb—O21—C2	−122.10 (18)	C12—C11—C16—N2	176.6 (3)
O32—Tb—O21—C2	−67.99 (18)	C1—C11—C16—N2	−7.0 (5)
O22—Tb—O21—C2	3.98 (16)	C19—N2—C16—C15	13.8 (6)
C3—Tb—O21—C2	−94.94 (18)	C19—N2—C16—C11	−168.0 (4)
O12—Tb—O22—C2	−179.84 (19)	C12—N1—C17—O1	7.6 (7)
O43—Tb—O22—C2	−28.2 (2)	C12—N1—C17—C18	−170.2 (4)
O41—Tb—O22—C2	126.70 (17)	C16—N2—C19—O2	−4.5 (6)
O42—Tb—O22—C2	−94.13 (18)	C16—N2—C19—C20	173.2 (4)
O6^i—Tb—O22—C2	−125.15 (18)	O22—C2—C21—C26	−33.5 (4)
O21—Tb—O22—C2	−3.99 (16)	O21—C2—C21—C26	148.2 (3)
O31—Tb—O22—C2	49.61 (18)	O22—C2—C21—C22	144.5 (3)
O32—Tb—O22—C2	86.73 (18)	O21—C2—C21—C22	−33.8 (4)
C3—Tb—O22—C2	67.02 (18)	C27—N3—C22—C23	27.1 (5)
O12—Tb—O31—C3	−37.7 (2)	C27—N3—C22—C21	−154.7 (3)
O43—Tb—O31—C3	162.06 (18)	C26—C21—C22—C23	1.2 (5)
O41—Tb—O31—C3	−86.49 (17)	C2—C21—C22—C23	−176.8 (3)
O42—Tb—O31—C3	121.74 (17)	C26—C21—C22—N3	−177.1 (3)
O6^i—Tb—O31—C3	−140.74 (16)	C2—C21—C22—N3	4.9 (4)
O21—Tb—O31—C3	84.44 (17)	N3—C22—C23—C24	176.3 (3)
O32—Tb—O31—C3	−2.02 (15)	C21—C22—C23—C24	−1.9 (5)
O22—Tb—O31—C3	42.97 (18)	C22—C23—C24—C25	0.2 (6)
C2—Tb—O31—C3	62.51 (17)	C23—C24—C25—C26	2.2 (6)
O12—Tb—O32—C3	156.55 (17)	C24—C25—C26—C21	−2.8 (5)
O43—Tb—O32—C3	−15.87 (19)	C24—C25—C26—N4	177.9 (3)
O41—Tb—O32—C3	79.08 (17)	C22—C21—C26—C25	1.2 (5)
O42—Tb—O32—C3	−132.05 (17)	C2—C21—C26—C25	179.2 (3)
O6^i—Tb—O32—C3	83.2 (2)	C22—C21—C26—N4	−179.6 (3)
O21—Tb—O32—C3	−76.85 (17)	C2—C21—C26—N4	−1.5 (4)
O31—Tb—O32—C3	1.99 (15)	C29—N4—C26—C25	21.1 (5)
O22—Tb—O32—C3	−130.81 (18)	C29—N4—C26—C21	−158.2 (3)
C2—Tb—O32—C3	−102.81 (18)	C22—N3—C27—O3	2.1 (5)
Tb—O12—C1—O11	21.5 (5)	C22—N3—C27—C28	−178.2 (3)
Tb—O12—C1—C11	−157.3 (2)	C26—N4—C29—O4	−3.2 (6)
Tb—O22—C2—O21	7.0 (3)	C26—N4—C29—C30	176.4 (3)
Tb—O22—C2—C21	−171.3 (2)	O31—C3—C31—C32	−35.4 (4)
Tb—O21—C2—O22	−7.5 (3)	O32—C3—C31—C32	147.7 (3)
Tb—O21—C2—C21	170.9 (2)	O31—C3—C31—C36	138.7 (3)
O12—Tb—C2—O22	0.16 (18)	O32—C3—C31—C36	−38.3 (4)
O43—Tb—C2—O22	156.12 (17)	C36—C31—C32—C33	−5.3 (4)
O41—Tb—C2—O22	−79.8 (2)	C3—C31—C32—C33	168.9 (3)
O42—Tb—C2—O22	77.68 (17)	C36—C31—C32—N5	175.6 (2)
O6^i—Tb—C2—O22	90.2 (2)	C3—C31—C32—N5	−10.2 (4)
O21—Tb—C2—O22	172.8 (3)	C37—N5—C32—C31	−48.7 (4)
O31—Tb—C2—O22	−132.81 (18)	C37—N5—C32—C33	132.2 (3)
O32—Tb—C2—O22	−82.83 (17)	C31—C32—C33—C34	1.9 (5)
C3—Tb—C2—O22	−109.29 (18)	N5—C32—C33—C34	−179.0 (3)
Tb—O31—C3—O32	3.7 (3)	C32—C33—C34—C35	2.3 (5)
Tb—O31—C3—C31	−173.2 (2)	C33—C34—C35—C36	−2.7 (5)
Tb—O32—C3—O31	−3.6 (3)	C34—C35—C36—N6	178.7 (3)
Tb—O32—C3—C31	173.3 (2)	C34—C35—C36—C31	−1.0 (5)
O12—Tb—C3—O32	−25.14 (18)	C39—N6—C36—C35	6.3 (5)
O43—Tb—C3—O32	166.50 (16)	C39—N6—C36—C31	−174.0 (3)
O41—Tb—C3—O32	−92.34 (17)	C32—C31—C36—C35	4.9 (4)
O42—Tb—C3—O32	83.0 (2)	C3—C31—C36—C35	−169.4 (3)
O6^i—Tb—C3—O32	−124.63 (16)	C32—C31—C36—N6	−174.9 (2)
O21—Tb—C3—O32	96.05 (17)	C3—C31—C36—N6	10.9 (4)
O31—Tb—C3—O32	−176.4 (3)	C32—N5—C37—O5	−0.2 (5)
O22—Tb—C3—O32	44.71 (16)	C32—N5—C37—C38	−180.0 (3)
C2—Tb—C3—O32	69.24 (17)	Tb^ii—O6—C39—N6	−172.4 (3)
O11—C1—C11—C16	−167.0 (3)	Tb^ii—O6—C39—C40	6.4 (6)
O12—C1—C11—C16	11.8 (5)	C36—N6—C39—O6	1.2 (5)
O11—C1—C11—C12	9.3 (5)	C36—N6—C39—C40	−177.6 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O11	0.86	1.85	2.557 (3)	138
N2—H2···O12	0.86	1.90	2.602 (3)	138
N3—H3···O21	0.86	1.99	2.650 (3)	133
N4—H4···O22	0.86	1.98	2.674 (3)	137
N5—H5···O2^iii	0.86	1.98	2.831 (3)	172
N6—H6···O32	0.86	1.95	2.669 (3)	141
O41—H34···O5	0.82	2.02	2.822 (3)	164
O41—H35···O44^iv	0.93	1.73	2.646 (3)	171
O42—H36···O4^v	0.94	1.89	2.798 (3)	164
O42—H37···O11	0.93	1.79	2.663 (3)	157
O43—H39···O3^i	0.90	1.90	2.796 (3)	170
O43—H38···O5^iii	0.88	2.02	2.888 (2)	174
O44—H40···O1	0.91	1.85	2.722 (4)	160

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