catena-Poly[[[diaqua-lanthanum(III)]-tetra-kis[μ-N-(4-acetamido-phenyl-sulfon-yl)-glycinato]-[diaqua-lanthanum(III)]-bis-[μ-N-(4-acetamido-phenyl-sulfon-yl)-glycinato]] 4,4'-bipyridine disolvate tetra-deca-hydrate].

In the title compound, {[La(2)(C(10)H(11)N(2)O(5)S)(6)(H(2)O)(4)]·2C(10)H(8)N(2)·14H(2)O}(n), the La(III) ions are in a slightly distorted bicapped trigonal prismatic geometry, and are linked by six carboxyl-ate groups in a syn-syn bidentate bridging fashion to form a one-dimensional inorganic-organic alternating linear chain. These polymeric chains generate microchannels extending along [100], and these cavities are occupied by discrete tetra-deca-meric water clusters, which inter-act with their surroundings and finally furnish the three-dimensional supra-molecular network via 15 O-H⋯O, one O-H⋯S, two O-H⋯N and six N-H⋯O classical hydrogen bonds. 4,4-Bipyridine acts as an inserting component and hydrogen-bond acceptor, and it is a nonplanar mol-ecule with a dihedral angle of 33.12 (13)° between the pyridine rings. Owing to the numerous classical hydrogen bonds, the observed weak inter-molecular C-H⋯O, C-H⋯π and π-π stacking inter-actions can be neglected with regard to stabilizing the network.

Related literature

For the structure of a related complex, see: Hu et al. (2007 ▶). For other related literature on lanthanides, see: Guo et al. (2005 ▶); Pan et al. (2003 ▶); Zhao et al. (2004 ▶); Zheng et al. (2004 ▶).

Experimental

Crystal data

[La2(C10H11N2O5S)6(H2O)4]·2C10H8N2·14H2O

M = 2542.08

Triclinic,

a = 9.6379 (8) Å

b = 16.9589 (13) Å

c = 17.6005 (14) Å

α = 99.971 (1)°

β = 105.758 (1)°

γ = 93.692 (1)°

V = 2707.9 (4) Å3

Z = 1

Mo Kα radiation

μ = 0.99 mm−1

T = 291 (2) K

0.25 × 0.13 × 0.08 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 1997 ▶) T min = 0.790, T max = 0.925

20875 measured reflections

10013 independent reflections

8632 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.072

S = 1.02

10013 reflections

688 parameters

H-atom parameters constrained

Δρmax = 0.39 e Å−3

Δρmin = −0.48 e Å−3

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808031450/si2111sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808031450/si2111Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[La2(C10H11N2O5S)6(H2O)4]·2C10H8N2·14H2O	Z = 1
Mr = 2542.08	F(000) = 1304
Triclinic, P1	Dx = 1.559 Mg m−3
a = 9.6379 (8) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.9589 (13) Å	Cell parameters from 6389 reflections
c = 17.6005 (14) Å	θ = 2.5–26.6°
α = 99.971 (1)°	µ = 0.99 mm−1
β = 105.758 (1)°	T = 291 K
γ = 93.692 (1)°	Block, colorless
V = 2707.9 (4) Å3	0.25 × 0.13 × 0.08 mm

Bruker SMART CCD area-detector diffractometer	10013 independent reflections
Radiation source: fine-focus sealed tube	8632 reflections with I > 2σ(I)
graphite	Rint = 0.028
φ and ω scans	θmax = 25.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 1997)	h = −11→11
Tmin = 0.790, Tmax = 0.925	k = −20→20
20875 measured reflections	l = −21→21

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072	H-atom parameters constrained
S = 1.02	w = 1/[σ2(Fo2) + (0.0313P)2 + 0.7554P] where P = (Fo2 + 2Fc2)/3
10013 reflections	(Δ/σ)max = 0.001
688 parameters	Δρmax = 0.39 e Å−3
0 restraints	Δρmin = −0.48 e Å−3

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 takeninto account individually in the estimation of e.s.d.'s in distances, anglesand torsion angles; correlations between e.s.d.'s in cell parameters are onlyused 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.

	x	y	z	Uiso*/Ueq
La1	0.258177 (16)	0.499734 (10)	−0.006109 (9)	0.02304 (6)
S1	0.89294 (8)	0.61909 (5)	0.34921 (5)	0.03773 (19)
S2	0.40219 (7)	0.42159 (4)	0.29358 (4)	0.02678 (16)
S3	0.79434 (8)	0.25355 (4)	0.15572 (5)	0.03198 (17)
O1	0.1618 (2)	0.63523 (12)	0.02011 (13)	0.0401 (5)
H1W	0.1905	0.6766	0.0076	0.060*
H2W	0.0832	0.6385	0.0304	0.060*
O2	0.1060 (2)	0.35582 (12)	−0.05495 (13)	0.0386 (5)
H3W	0.1297	0.3181	−0.0310	0.058*
H4W	0.0889	0.3404	−0.1041	0.058*
O3	0.9777 (3)	0.89637 (17)	0.55106 (19)	0.0810 (9)
H5W	1.0301	0.9414	0.5706	0.121*
H6W	1.0277	0.8587	0.5598	0.121*
O4	0.0218 (3)	0.72632 (16)	0.20987 (16)	0.0789 (9)
H7W	0.0659	0.7723	0.2191	0.118*
H8W	0.0159	0.7125	0.2516	0.118*
O5	0.2932 (4)	0.6603 (2)	0.24267 (18)	0.1020 (11)
H9W	0.2167	0.6808	0.2264	0.153*
H10W	0.3196	0.6362	0.2049	0.153*
O6	0.4132 (3)	0.64998 (15)	0.39867 (17)	0.0699 (8)
H11W	0.3585	0.6546	0.3543	0.105*
H12W	0.4297	0.6019	0.3966	0.105*
O7	0.6218 (3)	0.78156 (17)	0.4194 (2)	0.0926 (10)
H13W	0.6996	0.7618	0.4238	0.139*
H14W	0.5515	0.7454	0.4052	0.139*
O8	0.6063 (3)	0.91138 (16)	0.34828 (18)	0.0782 (9)
H15W	0.5455	0.9364	0.3641	0.117*
H16W	0.5898	0.8604	0.3557	0.117*
O9	0.9044 (4)	0.9414 (2)	0.3991 (2)	0.1052 (11)
H17W	0.8183	0.9502	0.3867	0.158*
H18W	0.9513	0.9024	0.4112	0.158*
O10	0.6339 (2)	0.56824 (14)	0.10554 (12)	0.0466 (6)
O11	0.4217 (2)	0.57523 (12)	0.13048 (12)	0.0365 (5)
O12	1.0380 (2)	0.61964 (15)	0.34221 (14)	0.0547 (7)
O13	0.8544 (3)	0.68756 (14)	0.39538 (14)	0.0525 (6)
O14	0.8725 (3)	0.23576 (15)	0.42586 (15)	0.0578 (7)
O15	0.1129 (2)	0.48426 (12)	0.08728 (11)	0.0336 (5)
O16	−0.07047 (19)	0.50076 (12)	0.14005 (11)	0.0338 (5)
O17	0.53348 (19)	0.41848 (12)	0.27017 (12)	0.0346 (5)
O18	0.3960 (2)	0.48139 (12)	0.36059 (12)	0.0397 (5)
O19	0.4620 (3)	0.04174 (16)	0.3733 (2)	0.0774 (9)
O20	0.3830 (2)	0.39887 (12)	0.06651 (12)	0.0353 (5)
O21	0.6009 (2)	0.39877 (14)	0.04656 (14)	0.0490 (6)
O22	0.9197 (2)	0.28575 (13)	0.22222 (13)	0.0436 (5)
O23	0.8024 (2)	0.24757 (13)	0.07503 (13)	0.0435 (5)
O24	0.5300 (4)	−0.14674 (17)	0.0583 (2)	0.0925 (11)
N1	0.1019 (4)	−0.1134 (2)	0.2089 (2)	0.0775 (11)
N2	0.1528 (3)	0.22331 (19)	0.0229 (2)	0.0563 (8)
N3	0.7608 (3)	0.33389 (16)	0.48231 (15)	0.0403 (6)
H3	0.7066	0.3425	0.5138	0.048*
N4	0.7902 (2)	0.60788 (15)	0.25785 (14)	0.0345 (6)
H4	0.8214	0.5761	0.2250	0.041*
N5	0.2777 (3)	0.11179 (16)	0.39024 (17)	0.0453 (7)
H5	0.2003	0.1090	0.4055	0.054*
N6	0.2788 (2)	0.43271 (14)	0.21596 (14)	0.0299 (5)
H6	0.2968	0.4242	0.1702	0.036*
N7	0.6052 (3)	−0.07706 (17)	0.18688 (19)	0.0569 (8)
H7	0.6140	−0.0819	0.2357	0.068*
N8	0.6694 (3)	0.30760 (15)	0.16910 (15)	0.0364 (6)
H8	0.6871	0.3433	0.2127	0.044*
C1	0.0358 (4)	−0.0486 (3)	0.2233 (2)	0.0661 (11)
H1	−0.0241	−0.0493	0.2568	0.079*
C2	0.0498 (4)	0.0198 (2)	0.1921 (2)	0.0566 (10)
H2	0.0004	0.0632	0.2048	0.068*
C3	0.1373 (4)	0.0238 (2)	0.1419 (2)	0.0543 (9)
C4	0.2095 (5)	−0.0430 (3)	0.1278 (3)	0.0819 (15)
H4A	0.2716	−0.0434	0.0955	0.098*
C5	0.1892 (6)	−0.1087 (3)	0.1616 (4)	0.1008 (18)
H5A	0.2391	−0.1525	0.1510	0.121*
C6	0.1388 (4)	0.2322 (2)	0.0971 (2)	0.0538 (9)
H6A	0.1310	0.2837	0.1229	0.065*
C7	0.1351 (4)	0.1704 (2)	0.1382 (2)	0.0491 (9)
H7A	0.1246	0.1806	0.1898	0.059*
C8	0.1470 (4)	0.0932 (2)	0.1023 (2)	0.0478 (9)
C9	0.1627 (5)	0.0831 (2)	0.0258 (3)	0.0688 (12)
H9	0.1717	0.0322	−0.0009	0.083*
C10	0.1652 (5)	0.1486 (3)	−0.0111 (3)	0.0710 (12)
H10	0.1762	0.1399	−0.0627	0.085*
C11	0.7557 (5)	0.2052 (2)	0.5219 (2)	0.0692 (12)
H11A	0.6888	0.1607	0.4873	0.104*
H11B	0.7094	0.2352	0.5575	0.104*
H11C	0.8393	0.1853	0.5530	0.104*
C12	0.8020 (4)	0.2592 (2)	0.4717 (2)	0.0442 (8)
C13	0.7945 (3)	0.39958 (19)	0.44881 (17)	0.0342 (7)
C14	0.7545 (4)	0.4732 (2)	0.47753 (18)	0.0436 (8)
H14	0.7073	0.4773	0.5174	0.052*
C15	0.7837 (4)	0.5404 (2)	0.44775 (18)	0.0426 (8)
H15	0.7568	0.5897	0.4677	0.051*
C16	0.8528 (3)	0.53434 (18)	0.38848 (17)	0.0326 (7)
C17	0.8907 (3)	0.4608 (2)	0.35814 (19)	0.0414 (8)
H17	0.9350	0.4566	0.3171	0.050*
C18	0.8631 (3)	0.3936 (2)	0.38838 (19)	0.0405 (8)
H18	0.8903	0.3444	0.3684	0.049*
C19	0.6322 (3)	0.60124 (18)	0.24138 (17)	0.0315 (7)
H19A	0.6044	0.6521	0.2640	0.038*
H19B	0.6010	0.5600	0.2671	0.038*
C20	0.5574 (3)	0.57995 (16)	0.15174 (17)	0.0278 (6)
C21	0.2910 (4)	−0.0189 (2)	0.4262 (3)	0.0635 (11)
H21A	0.2954	−0.0701	0.3941	0.095*
H21B	0.1918	−0.0127	0.4242	0.095*
H21C	0.3467	−0.0165	0.4810	0.095*
C22	0.3518 (4)	0.0474 (2)	0.3941 (2)	0.0489 (9)
C23	0.3099 (3)	0.18314 (18)	0.36461 (19)	0.0371 (7)
C24	0.2253 (3)	0.24512 (19)	0.3760 (2)	0.0425 (8)
H24	0.1507	0.2379	0.3993	0.051*
C25	0.2512 (3)	0.31701 (19)	0.35326 (18)	0.0382 (7)
H25	0.1944	0.3582	0.3613	0.046*
C26	0.3621 (3)	0.32816 (17)	0.31820 (16)	0.0291 (6)
C27	0.4451 (3)	0.26621 (19)	0.30571 (19)	0.0396 (8)
H27	0.5189	0.2734	0.2819	0.048*
C28	0.4193 (4)	0.1935 (2)	0.3285 (2)	0.0448 (8)
H28	0.4749	0.1520	0.3195	0.054*
C29	0.1371 (3)	0.45656 (18)	0.21862 (17)	0.0293 (6)
H29A	0.1504	0.5004	0.2643	0.035*
H29B	0.0794	0.4115	0.2267	0.035*
C30	0.0555 (3)	0.48297 (16)	0.14311 (16)	0.0242 (6)
C31	0.5402 (6)	−0.2210 (2)	0.1623 (3)	0.0936 (16)
H31A	0.4702	−0.2606	0.1222	0.140*
H31B	0.5082	−0.2087	0.2096	0.140*
H31C	0.6322	−0.2418	0.1757	0.140*
C32	0.5558 (4)	−0.1454 (2)	0.1296 (3)	0.0618 (11)
C33	0.6435 (4)	0.00059 (19)	0.1758 (2)	0.0422 (8)
C34	0.6969 (4)	0.0612 (2)	0.2442 (2)	0.0486 (9)
H34	0.7012	0.0497	0.2945	0.058*
C35	0.7435 (4)	0.1381 (2)	0.2387 (2)	0.0449 (8)
H35	0.7798	0.1779	0.2849	0.054*
C36	0.7356 (3)	0.15532 (17)	0.16363 (18)	0.0328 (7)
C37	0.6801 (4)	0.0964 (2)	0.0957 (2)	0.0467 (8)
H37	0.6738	0.1084	0.0454	0.056*
C38	0.6338 (4)	0.0197 (2)	0.1014 (2)	0.0525 (9)
H38	0.5958	−0.0196	0.0549	0.063*
C39	0.5270 (3)	0.29862 (17)	0.11036 (17)	0.0307 (7)
H39A	0.4526	0.2903	0.1368	0.037*
H39B	0.5182	0.2513	0.0688	0.037*
C40	0.5024 (3)	0.37176 (16)	0.07175 (16)	0.0266 (6)

	U11	U22	U33	U12	U13	U23
La1	0.01933 (8)	0.02993 (10)	0.02388 (9)	0.00613 (6)	0.00830 (6)	0.01146 (7)
S1	0.0345 (4)	0.0441 (5)	0.0298 (4)	−0.0070 (4)	0.0029 (3)	0.0090 (4)
S2	0.0236 (3)	0.0294 (4)	0.0283 (4)	0.0054 (3)	0.0055 (3)	0.0106 (3)
S3	0.0291 (4)	0.0326 (4)	0.0405 (4)	0.0096 (3)	0.0136 (3)	0.0156 (3)
O1	0.0328 (11)	0.0365 (12)	0.0628 (15)	0.0106 (9)	0.0250 (11)	0.0203 (11)
O2	0.0398 (12)	0.0346 (12)	0.0428 (13)	0.0061 (10)	0.0122 (10)	0.0104 (10)
O3	0.0721 (18)	0.0707 (19)	0.130 (3)	0.0270 (15)	0.0518 (19)	0.0552 (19)
O4	0.115 (2)	0.0629 (19)	0.0624 (18)	−0.0146 (17)	0.0333 (18)	0.0175 (15)
O5	0.098 (2)	0.146 (3)	0.068 (2)	0.041 (2)	0.0359 (19)	0.009 (2)
O6	0.091 (2)	0.0465 (16)	0.081 (2)	0.0101 (14)	0.0397 (17)	0.0114 (14)
O7	0.098 (2)	0.065 (2)	0.126 (3)	0.0141 (17)	0.040 (2)	0.0344 (19)
O8	0.099 (2)	0.0625 (18)	0.101 (2)	0.0310 (16)	0.0561 (19)	0.0379 (17)
O9	0.096 (2)	0.106 (3)	0.133 (3)	0.020 (2)	0.043 (2)	0.056 (2)
O10	0.0436 (13)	0.0706 (17)	0.0307 (12)	0.0262 (12)	0.0160 (10)	0.0081 (11)
O11	0.0286 (11)	0.0454 (13)	0.0337 (12)	0.0027 (9)	0.0060 (9)	0.0081 (10)
O12	0.0304 (12)	0.0812 (19)	0.0475 (14)	−0.0134 (12)	0.0032 (11)	0.0199 (13)
O13	0.0668 (16)	0.0419 (14)	0.0428 (14)	−0.0031 (12)	0.0101 (12)	0.0044 (11)
O14	0.0787 (18)	0.0514 (16)	0.0529 (16)	0.0204 (14)	0.0284 (14)	0.0162 (13)
O15	0.0289 (10)	0.0503 (13)	0.0288 (11)	0.0078 (9)	0.0136 (9)	0.0178 (10)
O16	0.0218 (10)	0.0515 (13)	0.0320 (11)	0.0142 (9)	0.0085 (9)	0.0141 (10)
O17	0.0224 (10)	0.0384 (12)	0.0452 (12)	0.0048 (9)	0.0084 (9)	0.0156 (10)
O18	0.0454 (13)	0.0376 (13)	0.0327 (12)	0.0072 (10)	0.0069 (10)	0.0043 (10)
O19	0.082 (2)	0.0539 (17)	0.132 (3)	0.0332 (15)	0.062 (2)	0.0535 (18)
O20	0.0316 (11)	0.0431 (13)	0.0377 (12)	0.0163 (10)	0.0119 (10)	0.0173 (10)
O21	0.0377 (12)	0.0573 (15)	0.0640 (16)	0.0024 (11)	0.0208 (12)	0.0350 (13)
O22	0.0305 (11)	0.0435 (13)	0.0537 (14)	0.0036 (10)	0.0049 (11)	0.0132 (11)
O23	0.0518 (14)	0.0434 (13)	0.0476 (14)	0.0143 (11)	0.0262 (11)	0.0197 (11)
O24	0.134 (3)	0.0467 (18)	0.070 (2)	−0.0152 (17)	−0.007 (2)	0.0095 (16)
N1	0.080 (3)	0.065 (2)	0.100 (3)	0.018 (2)	0.031 (2)	0.036 (2)
N2	0.0494 (18)	0.049 (2)	0.070 (2)	−0.0031 (15)	0.0138 (17)	0.0179 (17)
N3	0.0515 (16)	0.0413 (16)	0.0330 (15)	0.0045 (13)	0.0189 (13)	0.0102 (12)
N4	0.0294 (13)	0.0478 (16)	0.0263 (13)	0.0003 (12)	0.0070 (11)	0.0108 (12)
N5	0.0483 (16)	0.0425 (17)	0.0569 (18)	0.0110 (13)	0.0227 (14)	0.0273 (14)
N6	0.0282 (12)	0.0412 (15)	0.0268 (13)	0.0155 (11)	0.0112 (11)	0.0147 (11)
N7	0.076 (2)	0.0382 (18)	0.059 (2)	0.0015 (16)	0.0182 (17)	0.0183 (15)
N8	0.0349 (14)	0.0370 (15)	0.0355 (14)	0.0140 (12)	0.0063 (12)	0.0047 (12)
C1	0.067 (3)	0.071 (3)	0.066 (3)	0.010 (2)	0.023 (2)	0.025 (2)
C2	0.059 (2)	0.055 (2)	0.059 (2)	0.0136 (19)	0.019 (2)	0.0149 (19)
C3	0.053 (2)	0.049 (2)	0.068 (3)	0.0160 (18)	0.023 (2)	0.0154 (19)
C4	0.090 (3)	0.066 (3)	0.126 (4)	0.042 (3)	0.067 (3)	0.046 (3)
C5	0.108 (4)	0.071 (3)	0.166 (6)	0.050 (3)	0.078 (4)	0.061 (4)
C6	0.048 (2)	0.043 (2)	0.066 (3)	0.0040 (17)	0.0122 (19)	0.0064 (19)
C7	0.045 (2)	0.050 (2)	0.051 (2)	0.0071 (17)	0.0121 (17)	0.0077 (18)
C8	0.045 (2)	0.043 (2)	0.057 (2)	0.0082 (16)	0.0160 (18)	0.0119 (18)
C9	0.091 (3)	0.048 (2)	0.076 (3)	0.013 (2)	0.040 (3)	0.009 (2)
C10	0.094 (3)	0.062 (3)	0.062 (3)	0.000 (2)	0.033 (2)	0.010 (2)
C11	0.098 (3)	0.050 (2)	0.073 (3)	0.005 (2)	0.040 (3)	0.023 (2)
C12	0.052 (2)	0.040 (2)	0.0368 (19)	0.0004 (16)	0.0081 (17)	0.0077 (15)
C13	0.0336 (16)	0.0413 (19)	0.0251 (15)	0.0006 (14)	0.0034 (13)	0.0088 (14)
C14	0.059 (2)	0.049 (2)	0.0317 (17)	0.0097 (17)	0.0246 (16)	0.0124 (15)
C15	0.056 (2)	0.042 (2)	0.0336 (18)	0.0098 (16)	0.0166 (16)	0.0080 (15)
C16	0.0313 (16)	0.0404 (18)	0.0241 (15)	0.0005 (14)	0.0040 (13)	0.0085 (13)
C17	0.0400 (18)	0.054 (2)	0.0367 (18)	0.0067 (16)	0.0195 (15)	0.0121 (16)
C18	0.0423 (18)	0.043 (2)	0.0413 (19)	0.0145 (15)	0.0167 (16)	0.0116 (15)
C19	0.0300 (15)	0.0376 (17)	0.0289 (16)	0.0028 (13)	0.0102 (13)	0.0100 (13)
C20	0.0350 (16)	0.0223 (15)	0.0267 (15)	0.0062 (12)	0.0088 (13)	0.0056 (12)
C21	0.073 (3)	0.048 (2)	0.083 (3)	0.012 (2)	0.028 (2)	0.039 (2)
C22	0.054 (2)	0.043 (2)	0.057 (2)	0.0108 (18)	0.0187 (19)	0.0239 (17)
C23	0.0407 (18)	0.0351 (18)	0.0403 (18)	0.0054 (14)	0.0119 (15)	0.0197 (15)
C24	0.0434 (18)	0.045 (2)	0.053 (2)	0.0128 (16)	0.0244 (17)	0.0258 (17)
C25	0.0384 (17)	0.0415 (19)	0.0447 (19)	0.0167 (15)	0.0184 (15)	0.0205 (15)
C26	0.0322 (15)	0.0302 (16)	0.0269 (15)	0.0069 (13)	0.0062 (13)	0.0132 (13)
C27	0.0406 (18)	0.0427 (19)	0.048 (2)	0.0134 (15)	0.0233 (16)	0.0213 (16)
C28	0.050 (2)	0.0386 (19)	0.059 (2)	0.0211 (16)	0.0268 (18)	0.0228 (17)
C29	0.0225 (14)	0.0414 (18)	0.0305 (16)	0.0090 (13)	0.0114 (12)	0.0163 (13)
C30	0.0197 (13)	0.0260 (15)	0.0277 (15)	0.0002 (11)	0.0071 (12)	0.0075 (12)
C31	0.130 (4)	0.036 (2)	0.116 (4)	−0.001 (3)	0.032 (4)	0.027 (3)
C32	0.065 (3)	0.037 (2)	0.076 (3)	−0.0011 (19)	0.006 (2)	0.017 (2)
C33	0.0458 (19)	0.0318 (18)	0.052 (2)	0.0057 (15)	0.0139 (17)	0.0165 (16)
C34	0.068 (2)	0.042 (2)	0.043 (2)	0.0083 (18)	0.0227 (18)	0.0171 (17)
C35	0.063 (2)	0.0364 (19)	0.0403 (19)	0.0087 (16)	0.0196 (17)	0.0120 (15)
C36	0.0364 (16)	0.0282 (16)	0.0378 (17)	0.0121 (13)	0.0118 (14)	0.0126 (14)
C37	0.064 (2)	0.039 (2)	0.0360 (19)	0.0074 (17)	0.0098 (17)	0.0128 (16)
C38	0.076 (3)	0.036 (2)	0.039 (2)	0.0008 (18)	0.0058 (18)	0.0078 (16)
C39	0.0269 (15)	0.0316 (17)	0.0360 (17)	0.0065 (13)	0.0090 (13)	0.0118 (13)
C40	0.0263 (15)	0.0295 (16)	0.0261 (15)	0.0028 (12)	0.0084 (12)	0.0096 (12)

La1—O10i	2.433 (2)	C1—C2	1.381 (5)
La1—O21i	2.442 (2)	C1—H1	0.9300
La1—O15	2.4662 (18)	C2—C3	1.383 (5)
La1—O20	2.4887 (19)	C2—H2	0.9300
La1—O1	2.549 (2)	C3—C4	1.388 (5)
La1—O16ii	2.5505 (18)	C3—C8	1.479 (5)
La1—O11	2.553 (2)	C4—C5	1.378 (6)
La1—O2	2.641 (2)	C4—H4A	0.9300
S1—O13	1.428 (2)	C5—H5A	0.9300
S1—O12	1.436 (2)	C6—C7	1.377 (5)
S1—N4	1.615 (2)	C6—H6A	0.9300
S1—C16	1.764 (3)	C7—C8	1.378 (5)
S2—O18	1.434 (2)	C7—H7A	0.9300
S2—O17	1.4345 (19)	C8—C9	1.377 (5)
S2—N6	1.598 (2)	C9—C10	1.383 (5)
S2—C26	1.760 (3)	C9—H9	0.9300
S3—O23	1.430 (2)	C10—H10	0.9300
S3—O22	1.433 (2)	C11—C12	1.502 (5)
S3—N8	1.602 (2)	C11—H11A	0.9600
S3—C36	1.765 (3)	C11—H11B	0.9600
O1—H1W	0.8232	C11—H11C	0.9600
O1—H2W	0.8290	C13—C14	1.383 (4)
O2—H3W	0.8361	C13—C18	1.390 (4)
O2—H4W	0.8265	C14—C15	1.379 (4)
O3—H5W	0.8497	C14—H14	0.9300
O3—H6W	0.8351	C15—C16	1.375 (4)
O4—H7W	0.8315	C15—H15	0.9300
O4—H8W	0.8231	C16—C17	1.381 (4)
O5—H9W	0.8356	C17—C18	1.379 (4)
O5—H10W	0.8273	C17—H17	0.9300
O6—H11W	0.8353	C18—H18	0.9300
O6—H12W	0.8372	C19—C20	1.513 (4)
O7—H13W	0.8312	C19—H19A	0.9700
O7—H14W	0.8362	C19—H19B	0.9700
O8—H15W	0.8261	C21—C22	1.498 (4)
O8—H16W	0.9075	C21—H21A	0.9600
O9—H17W	0.8282	C21—H21B	0.9600
O9—H18W	0.8497	C21—H21C	0.9600
O10—C20	1.238 (3)	C23—C28	1.388 (4)
O10—La1i	2.433 (2)	C23—C24	1.391 (4)
O11—C20	1.252 (3)	C24—C25	1.376 (4)
O14—C12	1.221 (4)	C24—H24	0.9300
O15—C30	1.254 (3)	C25—C26	1.390 (4)
O16—C30	1.259 (3)	C25—H25	0.9300
O16—La1ii	2.5505 (18)	C26—C27	1.385 (4)
O19—C22	1.217 (4)	C27—C28	1.388 (4)
O20—C40	1.253 (3)	C27—H27	0.9300
O21—C40	1.245 (3)	C28—H28	0.9300
O21—La1i	2.442 (2)	C29—C30	1.506 (4)
O24—C32	1.207 (5)	C29—H29A	0.9700
N1—C1	1.327 (5)	C29—H29B	0.9700
N1—C5	1.343 (6)	C31—C32	1.507 (5)
N2—C10	1.332 (5)	C31—H31A	0.9600
N2—C6	1.333 (5)	C31—H31B	0.9600
N3—C12	1.350 (4)	C31—H31C	0.9600
N3—C13	1.407 (4)	C33—C38	1.382 (4)
N3—H3	0.8600	C33—C34	1.392 (5)
N4—C19	1.463 (3)	C34—C35	1.378 (4)
N4—H4	0.8505	C34—H34	0.9300
N5—C22	1.345 (4)	C35—C36	1.386 (4)
N5—C23	1.407 (4)	C35—H35	0.9300
N5—H5	0.8600	C36—C37	1.372 (4)
N6—C29	1.459 (3)	C37—C38	1.377 (4)
N6—H6	0.8600	C37—H37	0.9300
N7—C32	1.360 (5)	C38—H38	0.9300
N7—C33	1.405 (4)	C39—C40	1.516 (4)
N7—H7	0.8600	C39—H39A	0.9700
N8—C39	1.457 (3)	C39—H39B	0.9700
N8—H8	0.8600
O10i—La1—O21i	71.49 (8)	N2—C10—C9	123.8 (4)
O10i—La1—O15	146.41 (8)	N2—C10—H10	118.1
O21i—La1—O15	141.98 (8)	C9—C10—H10	118.1
O10i—La1—O20	79.17 (7)	C12—C11—H11A	109.5
O21i—La1—O20	119.96 (7)	C12—C11—H11B	109.5
O15—La1—O20	78.48 (6)	H11A—C11—H11B	109.5
O10i—La1—O1	135.58 (7)	C12—C11—H11C	109.5
O21i—La1—O1	70.64 (7)	H11A—C11—H11C	109.5
O15—La1—O1	75.22 (6)	H11B—C11—H11C	109.5
O20—La1—O1	141.13 (7)	O14—C12—N3	123.9 (3)
O10i—La1—O16ii	76.46 (6)	O14—C12—C11	121.3 (3)
O21i—La1—O16ii	84.20 (7)	N3—C12—C11	114.8 (3)
O15—La1—O16ii	104.41 (6)	C14—C13—C18	119.3 (3)
O20—La1—O16ii	137.39 (7)	C14—C13—N3	117.3 (3)
O1—La1—O16ii	77.47 (7)	C18—C13—N3	123.5 (3)
O10i—La1—O11	119.68 (7)	C15—C14—C13	120.8 (3)
O21i—La1—O11	78.85 (7)	C15—C14—H14	119.6
O15—La1—O11	76.15 (6)	C13—C14—H14	119.6
O20—La1—O11	72.14 (7)	C16—C15—C14	119.8 (3)
O1—La1—O11	74.11 (7)	C16—C15—H15	120.1
O16ii—La1—O11	150.42 (7)	C14—C15—H15	120.1
O10i—La1—O2	76.66 (7)	C15—C16—C17	120.0 (3)
O21i—La1—O2	143.98 (7)	C15—C16—S1	121.1 (2)
O15—La1—O2	71.94 (6)	C17—C16—S1	118.9 (2)
O20—La1—O2	68.44 (6)	C18—C17—C16	120.4 (3)
O1—La1—O2	127.18 (6)	C18—C17—H17	119.8
O16ii—La1—O2	72.22 (6)	C16—C17—H17	119.8
O11—La1—O2	133.04 (6)	C17—C18—C13	119.7 (3)
O13—S1—O12	119.51 (15)	C17—C18—H18	120.1
O13—S1—N4	107.25 (14)	C13—C18—H18	120.1
O12—S1—N4	104.86 (13)	N4—C19—C20	111.1 (2)
O13—S1—C16	107.34 (14)	N4—C19—H19A	109.4
O12—S1—C16	108.83 (14)	C20—C19—H19A	109.4
N4—S1—C16	108.67 (13)	N4—C19—H19B	109.4
O18—S2—O17	119.95 (13)	C20—C19—H19B	109.4
O18—S2—N6	108.07 (12)	H19A—C19—H19B	108.0
O17—S2—N6	106.06 (12)	O10—C20—O11	125.3 (3)
O18—S2—C26	105.53 (13)	O10—C20—C19	118.1 (2)
O17—S2—C26	107.46 (12)	O11—C20—C19	116.6 (2)
N6—S2—C26	109.53 (13)	C22—C21—H21A	109.5
O23—S3—O22	119.92 (13)	C22—C21—H21B	109.5
O23—S3—N8	109.74 (13)	H21A—C21—H21B	109.5
O22—S3—N8	105.41 (13)	C22—C21—H21C	109.5
O23—S3—C36	106.02 (14)	H21A—C21—H21C	109.5
O22—S3—C36	108.98 (13)	H21B—C21—H21C	109.5
N8—S3—C36	106.02 (13)	O19—C22—N5	123.4 (3)
La1—O1—H1W	124.8	O19—C22—C21	120.7 (3)
La1—O1—H2W	121.2	N5—C22—C21	115.9 (3)
H1W—O1—H2W	112.0	C28—C23—C24	119.6 (3)
La1—O2—H3W	121.2	C28—C23—N5	123.3 (3)
La1—O2—H4W	111.1	C24—C23—N5	117.1 (3)
H3W—O2—H4W	110.5	C25—C24—C23	120.5 (3)
H5W—O3—H6W	110.0	C25—C24—H24	119.7
H7W—O4—H8W	111.8	C23—C24—H24	119.7
H9W—O5—H10W	111.9	C24—C25—C26	120.1 (3)
H11W—O6—H12W	109.2	C24—C25—H25	120.0
H13W—O7—H14W	110.9	C26—C25—H25	120.0
H15W—O8—H16W	105.5	C27—C26—C25	119.5 (3)
H17W—O9—H18W	137.0	C27—C26—S2	120.0 (2)
C20—O10—La1i	160.8 (2)	C25—C26—S2	120.5 (2)
C20—O11—La1	124.64 (18)	C26—C27—C28	120.6 (3)
C30—O15—La1	171.01 (18)	C26—C27—H27	119.7
C30—O16—La1ii	121.43 (17)	C28—C27—H27	119.7
C40—O20—La1	133.60 (18)	C23—C28—C27	119.7 (3)
C40—O21—La1i	156.3 (2)	C23—C28—H28	120.2
C1—N1—C5	115.3 (4)	C27—C28—H28	120.2
C10—N2—C6	115.4 (3)	N6—C29—C30	113.0 (2)
C12—N3—C13	128.7 (3)	N6—C29—H29A	109.0
C12—N3—H3	115.6	C30—C29—H29A	109.0
C13—N3—H3	115.6	N6—C29—H29B	109.0
C19—N4—S1	120.13 (19)	C30—C29—H29B	109.0
C19—N4—H4	115.4	H29A—C29—H29B	107.8
S1—N4—H4	111.8	O15—C30—O16	124.1 (2)
C22—N5—C23	128.6 (3)	O15—C30—C29	119.7 (2)
C22—N5—H5	115.7	O16—C30—C29	116.1 (2)
C23—N5—H5	115.7	C32—C31—H31A	109.5
C29—N6—S2	123.50 (18)	C32—C31—H31B	109.5
C29—N6—H6	118.3	H31A—C31—H31B	109.5
S2—N6—H6	118.3	C32—C31—H31C	109.5
C32—N7—C33	127.8 (3)	H31A—C31—H31C	109.5
C32—N7—H7	116.1	H31B—C31—H31C	109.5
C33—N7—H7	116.1	O24—C32—N7	123.4 (4)
C39—N8—S3	122.6 (2)	O24—C32—C31	122.0 (4)
C39—N8—H8	118.7	N7—C32—C31	114.6 (4)
S3—N8—H8	118.7	C38—C33—C34	118.4 (3)
N1—C1—C2	124.5 (4)	C38—C33—N7	123.9 (3)
N1—C1—H1	117.8	C34—C33—N7	117.7 (3)
C2—C1—H1	117.8	C35—C34—C33	121.2 (3)
C1—C2—C3	120.1 (4)	C35—C34—H34	119.4
C1—C2—H2	120.0	C33—C34—H34	119.4
C3—C2—H2	120.0	C34—C35—C36	119.3 (3)
C2—C3—C4	116.0 (4)	C34—C35—H35	120.4
C2—C3—C8	121.9 (3)	C36—C35—H35	120.4
C4—C3—C8	122.0 (4)	C37—C36—C35	119.9 (3)
C5—C4—C3	120.0 (4)	C37—C36—S3	120.3 (2)
C5—C4—H4A	120.0	C35—C36—S3	119.8 (2)
C3—C4—H4A	120.0	C36—C37—C38	120.7 (3)
N1—C5—C4	124.1 (4)	C36—C37—H37	119.7
N1—C5—H5A	117.9	C38—C37—H37	119.7
C4—C5—H5A	117.9	C37—C38—C33	120.5 (3)
N2—C6—C7	124.5 (3)	C37—C38—H38	119.8
N2—C6—H6A	117.7	C33—C38—H38	119.8
C7—C6—H6A	117.7	N8—C39—C40	112.1 (2)
C6—C7—C8	119.6 (4)	N8—C39—H39A	109.2
C6—C7—H7A	120.2	C40—C39—H39A	109.2
C8—C7—H7A	120.2	N8—C39—H39B	109.2
C7—C8—C9	116.7 (3)	C40—C39—H39B	109.2
C7—C8—C3	122.0 (3)	H39A—C39—H39B	107.9
C9—C8—C3	121.2 (3)	O21—C40—O20	125.6 (3)
C8—C9—C10	120.0 (4)	O21—C40—C39	117.5 (2)
C8—C9—H9	120.0	O20—C40—C39	116.9 (2)
C10—C9—H9	120.0
O10i—La1—O11—C20	−0.6 (2)	C14—C13—C18—C17	0.2 (5)
O21i—La1—O11—C20	−61.6 (2)	N3—C13—C18—C17	179.2 (3)
O15—La1—O11—C20	147.3 (2)	S1—N4—C19—C20	−172.33 (19)
O20—La1—O11—C20	65.1 (2)	La1i—O10—C20—O11	−65.3 (7)
O1—La1—O11—C20	−134.4 (2)	La1i—O10—C20—C19	114.3 (5)
O16ii—La1—O11—C20	−117.9 (2)	La1—O11—C20—O10	19.9 (4)
O2—La1—O11—C20	99.1 (2)	La1—O11—C20—C19	−159.66 (18)
O10i—La1—O20—C40	38.9 (2)	N4—C19—C20—O10	2.6 (4)
O21i—La1—O20—C40	−22.2 (3)	N4—C19—C20—O11	−177.8 (2)
O15—La1—O20—C40	−166.3 (3)	C23—N5—C22—O19	−1.3 (6)
O1—La1—O20—C40	−118.2 (2)	C23—N5—C22—C21	178.5 (3)
O16ii—La1—O20—C40	94.8 (3)	C22—N5—C23—C28	8.6 (5)
O11—La1—O20—C40	−87.3 (3)	C22—N5—C23—C24	−172.1 (3)
O2—La1—O20—C40	118.7 (3)	C28—C23—C24—C25	−1.3 (5)
O13—S1—N4—C19	−54.5 (3)	N5—C23—C24—C25	179.4 (3)
O12—S1—N4—C19	177.4 (2)	C23—C24—C25—C26	0.3 (5)
C16—S1—N4—C19	61.2 (3)	C24—C25—C26—C27	0.6 (5)
O18—S2—N6—C29	−35.9 (3)	C24—C25—C26—S2	−176.7 (2)
O17—S2—N6—C29	−165.7 (2)	O18—S2—C26—C27	−134.9 (2)
C26—S2—N6—C29	78.6 (2)	O17—S2—C26—C27	−5.8 (3)
O23—S3—N8—C39	44.2 (3)	N6—S2—C26—C27	108.9 (3)
O22—S3—N8—C39	174.6 (2)	O18—S2—C26—C25	42.4 (3)
C36—S3—N8—C39	−69.9 (3)	O17—S2—C26—C25	171.5 (2)
C5—N1—C1—C2	1.2 (7)	N6—S2—C26—C25	−73.7 (3)
N1—C1—C2—C3	0.1 (6)	C25—C26—C27—C28	−0.5 (5)
C1—C2—C3—C4	−1.5 (6)	S2—C26—C27—C28	176.9 (3)
C1—C2—C3—C8	175.3 (4)	C24—C23—C28—C27	1.4 (5)
C2—C3—C4—C5	1.4 (7)	N5—C23—C28—C27	−179.3 (3)
C8—C3—C4—C5	−175.4 (4)	C26—C27—C28—C23	−0.5 (5)
C1—N1—C5—C4	−1.3 (8)	S2—N6—C29—C30	165.5 (2)
C3—C4—C5—N1	0.0 (9)	La1ii—O16—C30—O15	19.3 (4)
C10—N2—C6—C7	−0.7 (5)	La1ii—O16—C30—C29	−158.89 (18)
N2—C6—C7—C8	0.3 (5)	N6—C29—C30—O15	−1.5 (4)
C6—C7—C8—C9	0.2 (5)	N6—C29—C30—O16	176.8 (2)
C6—C7—C8—C3	−177.3 (3)	C33—N7—C32—O24	−4.5 (7)
C2—C3—C8—C7	33.0 (5)	C33—N7—C32—C31	173.5 (4)
C4—C3—C8—C7	−150.4 (4)	C32—N7—C33—C38	1.1 (6)
C2—C3—C8—C9	−144.4 (4)	C32—N7—C33—C34	−177.6 (4)
C4—C3—C8—C9	32.2 (6)	C38—C33—C34—C35	−2.0 (5)
C7—C8—C9—C10	−0.3 (6)	N7—C33—C34—C35	176.8 (3)
C3—C8—C9—C10	177.2 (4)	C33—C34—C35—C36	0.7 (5)
C6—N2—C10—C9	0.6 (6)	C34—C35—C36—C37	0.8 (5)
C8—C9—C10—N2	−0.1 (7)	C34—C35—C36—S3	179.8 (3)
C13—N3—C12—O14	−3.9 (5)	O23—S3—C36—C37	−13.3 (3)
C13—N3—C12—C11	175.4 (3)	O22—S3—C36—C37	−143.7 (3)
C12—N3—C13—C14	−171.7 (3)	N8—S3—C36—C37	103.3 (3)
C12—N3—C13—C18	9.3 (5)	O23—S3—C36—C35	167.7 (2)
C18—C13—C14—C15	−0.9 (5)	O22—S3—C36—C35	37.3 (3)
N3—C13—C14—C15	−180.0 (3)	N8—S3—C36—C35	−75.7 (3)
C13—C14—C15—C16	0.4 (5)	C35—C36—C37—C38	−0.8 (5)
C14—C15—C16—C17	1.0 (5)	S3—C36—C37—C38	−179.9 (3)
C14—C15—C16—S1	−179.7 (2)	C36—C37—C38—C33	−0.5 (6)
O13—S1—C16—C15	5.6 (3)	C34—C33—C38—C37	1.9 (5)
O12—S1—C16—C15	136.2 (3)	N7—C33—C38—C37	−176.8 (3)
N4—S1—C16—C15	−110.1 (3)	S3—N8—C39—C40	−112.7 (2)
O13—S1—C16—C17	−175.0 (2)	La1i—O21—C40—O20	25.1 (7)
O12—S1—C16—C17	−44.4 (3)	La1i—O21—C40—C39	−156.4 (4)
N4—S1—C16—C17	69.3 (3)	La1—O20—C40—O21	9.6 (5)
C15—C16—C17—C18	−1.7 (5)	La1—O20—C40—C39	−168.93 (18)
S1—C16—C17—C18	178.9 (2)	N8—C39—C40—O21	47.5 (4)
C16—C17—C18—C13	1.1 (5)	N8—C39—C40—O20	−133.9 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1W···O23i	0.82	2.11	2.872 (3)	153
O1—H2W···O2ii	0.83	1.99	2.818 (3)	179
O2—H3W···N2	0.84	2.00	2.827 (4)	171
O2—H4W···O4ii	0.83	1.98	2.744 (3)	154
O3—H5W···O9iii	0.85	1.98	2.801 (4)	162
O3—H6W···O14iv	0.84	1.94	2.772 (3)	175
O4—H7W···N1v	0.83	1.99	2.781 (4)	158
O4—H8W···O12vi	0.82	2.41	3.166 (3)	154
O4—H8W···S1vi	0.82	2.94	3.711 (3)	156
O5—H9W···O4	0.84	2.04	2.865 (4)	167
O5—H10W···O11	0.83	2.03	2.844 (4)	168
O6—H11W···O5	0.84	1.91	2.716 (4)	160
O6—H12W···O18	0.84	2.01	2.805 (3)	158
O7—H13W···O13	0.83	2.12	2.914 (4)	160
O7—H14W···O6	0.84	2.00	2.810 (4)	165
O8—H15W···O19v	0.83	2.00	2.722 (4)	145
O8—H16W···O7	0.91	1.88	2.708 (4)	151
O9—H17W···O8	0.83	2.00	2.751 (4)	151
N3—H3···O6vii	0.86	2.15	3.007 (4)	171
N4—H4···O16viii	0.85	2.30	3.151 (3)	173
N5—H5···O3vii	0.86	2.06	2.921 (4)	177
N6—H6···O20	0.86	2.19	3.040 (3)	169
N7—H7···O8ix	0.86	2.02	2.878 (4)	172
N8—H8···O17	0.86	2.33	2.974 (3)	131

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1W⋯O23i	0.82	2.11	2.872 (3)	153
O1—H2W⋯O2ii	0.83	1.99	2.818 (3)	179
O2—H3W⋯N2	0.84	2.00	2.827 (4)	171
O2—H4W⋯O4ii	0.83	1.98	2.744 (3)	154
O3—H5W⋯O9iii	0.85	1.98	2.801 (4)	162
O3—H6W⋯O14iv	0.84	1.94	2.772 (3)	175
O4—H7W⋯N1v	0.83	1.99	2.781 (4)	158
O4—H8W⋯O12vi	0.82	2.41	3.166 (3)	154
O4—H8W⋯S1vi	0.82	2.94	3.711 (3)	156
O5—H9W⋯O4	0.84	2.04	2.865 (4)	167
O5—H10W⋯O11	0.83	2.03	2.844 (4)	168
O6—H11W⋯O5	0.84	1.91	2.716 (4)	160
O6—H12W⋯O18	0.84	2.01	2.805 (3)	158
O7—H13W⋯O13	0.83	2.12	2.914 (4)	160
O7—H14W⋯O6	0.84	2.00	2.810 (4)	165
O8—H15W⋯O19v	0.83	2.00	2.722 (4)	145
O8—H16W⋯O7	0.91	1.88	2.708 (4)	151
O9—H17W⋯O8	0.83	2.00	2.751 (4)	151
N3—H3⋯O6vii	0.86	2.15	3.007 (4)	171
N4—H4⋯O16viii	0.85	2.30	3.151 (3)	173
N5—H5⋯O3vii	0.86	2.06	2.921 (4)	177
N6—H6⋯O20	0.86	2.19	3.040 (3)	169
N7—H7⋯O8ix	0.86	2.02	2.878 (4)	172
N8—H8⋯O17	0.86	2.33	2.974 (3)	131

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) ; (viii) ; (ix) .