Bis(4-aminobenzenesulfonato)tri-aqua-bis(1,10-phenanthroline)neodymium(III) nitrate tetrahydrate.

The title complex, [Nd(C(6)H(6)NO(3)S)(2)(C(12)H(8)N(2))(2)(H(2)O)(3)]NO(3)·4H(2)O, comprises a mononuclear cation, an NO(3) (-) anion and two uncoordinated water mol-ecules; the Nd(III) cation, one coordinated water mol-ecule, and the NO(3) (-) anion each lie on a twofold axis of symmetry. The Nd(III) ion exhibits an NdN(4)O(5) coordination environment comprising two O atoms of two monodentate 4-amino-benzene-sulfonato ligands, four N atoms of the bidentate 1,10-phenanthroline ligands, and three water-O atoms. The coordination geometry is based on a tricapped triangular-prismatic arrangement. The components are consolidated into a three-dimensional network via O-H⋯O, O-H⋯N and N-H⋯O hydrogen-bonding inter-actions.

Related literature

For background to the applications of rare earth complexes, see: Li et al. (2007 ▶); Tang et al. (2006 ▶); Xie et al. (2009 ▶).

Experimental

Crystal data

[Nd(C6H6NO3S)2(C12H8N2)2(H2O)3]NO3·4H2O

M = 1037.13

Orthorhombic,

a = 17.4990 (18) Å

b = 14.2788 (15) Å

c = 16.7045 (17) Å

V = 4173.9 (7) Å3

Z = 4

Mo Kα radiation

μ = 1.42 mm−1

T = 293 K

0.32 × 0.22 × 0.16 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2003 ▶) T min = 0.656, T max = 0.789

34751 measured reflections

3883 independent reflections

3287 reflections with I > 2σ(I)

R int = 0.027

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.066

S = 1.21

3883 reflections

282 parameters

H-atom parameters constrained

Δρmax = 0.31 e Å−3

Δρmin = −0.76 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2003 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810023445/tk2665sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810023445/tk2665Isup2.hkl

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

[Nd(C6H6NO3S)2(C12H8N2)2(H2O)3]NO3·4H2O	F(000) = 2108
Mr = 1037.13	Dx = 1.650 Mg m−3
Orthorhombic, Pccn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ab 2ac	Cell parameters from 2148 reflections
a = 17.4990 (18) Å	θ = 2.5–23.3°
b = 14.2788 (15) Å	µ = 1.42 mm−1
c = 16.7045 (17) Å	T = 293 K
V = 4173.9 (7) Å3	Block, pink
Z = 4	0.32 × 0.22 × 0.16 mm

Bruker SMART CCD area-detector diffractometer	3883 independent reflections
Radiation source: fine-focus sealed tube	3287 reflections with I > 2σ(I)
graphite	Rint = 0.027
φ and ω scans	θmax = 25.5°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −21→21
Tmin = 0.656, Tmax = 0.789	k = −17→17
34751 measured reflections	l = −20→20

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.066	H-atom parameters constrained
S = 1.21	w = 1/[σ2(Fo2) + (0.0264P)2 + 3.2531P] where P = (Fo2 + 2Fc2)/3
3883 reflections	(Δ/σ)max = 0.001
282 parameters	Δρmax = 0.31 e Å−3
0 restraints	Δρmin = −0.76 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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
Nd1	0.2500	0.2500	0.038262 (10)	0.02429 (7)
S1	0.36306 (4)	0.36807 (5)	0.20699 (4)	0.03383 (16)
O1	0.31177 (10)	0.33811 (14)	0.14217 (11)	0.0411 (5)
O2	0.35809 (13)	0.3088 (2)	0.27640 (12)	0.0611 (7)
O3	0.35040 (13)	0.46714 (16)	0.22412 (13)	0.0529 (6)
O4	0.2500	0.2500	−0.11307 (15)	0.0374 (6)
H1W	0.2862	0.2332	−0.1422	0.056*
O5	0.24704 (12)	0.08714 (15)	−0.01000 (13)	0.0483 (5)
H2W	0.2473	0.0658	−0.0576	0.073*
H3W	0.2417	0.0418	0.0226	0.073*
O6	0.2500	0.7500	0.1311 (3)	0.0821 (12)
H4W	0.3105	0.5399	0.1283	0.123*
H5W	0.2734	0.6180	0.1017	0.123*
O7	0.2625 (2)	0.6779 (2)	0.2436 (2)	0.0967 (10)
H6W	0.2805	0.4911	0.3142	0.145*
H7W	0.2402	0.5571	0.3568	0.145*
O8	0.29153 (17)	0.56444 (16)	0.08766 (14)	0.0662 (7)
O9	0.24465 (15)	0.49835 (19)	0.34785 (14)	0.0708 (8)
N1	0.67660 (15)	0.3332 (2)	0.0745 (2)	0.0696 (9)
H1A	0.6763	0.3506	0.0233	0.104*
H1B	0.6911	0.2736	0.0780	0.104*
N2	0.36395 (12)	0.14185 (16)	0.10577 (13)	0.0346 (5)
N3	0.39407 (13)	0.26033 (15)	−0.01948 (13)	0.0311 (5)
N4	0.2500	0.7500	0.2066 (3)	0.0571 (11)
C1	0.45674 (14)	0.35885 (18)	0.16953 (14)	0.0292 (6)
C2	0.50570 (16)	0.2901 (2)	0.19801 (16)	0.0371 (6)
H2	0.4895	0.2495	0.2381	0.045*
C3	0.57842 (17)	0.2820 (2)	0.1670 (2)	0.0450 (7)
H3	0.6113	0.2365	0.1871	0.054*
C4	0.60297 (16)	0.3411 (2)	0.10621 (18)	0.0426 (7)
C5	0.55417 (17)	0.4112 (2)	0.07957 (17)	0.0422 (7)
H5	0.5707	0.4528	0.0404	0.051*
C6	0.48166 (16)	0.4196 (2)	0.11059 (16)	0.0370 (6)
H6	0.4493	0.4663	0.0918	0.044*
C7	0.35188 (18)	0.0874 (2)	0.16914 (19)	0.0480 (8)
H7	0.3047	0.0908	0.1946	0.058*
C8	0.4070 (2)	0.0249 (3)	0.1995 (2)	0.0576 (9)
H8	0.3959	−0.0118	0.2441	0.069*
C9	0.4759 (2)	0.0187 (2)	0.1636 (2)	0.0548 (9)
H9	0.5125	−0.0230	0.1827	0.066*
C10	0.49175 (16)	0.0758 (2)	0.09720 (18)	0.0423 (7)
C11	0.56503 (18)	0.0738 (3)	0.0574 (2)	0.0541 (9)
H11	0.6023	0.0318	0.0743	0.065*
C12	0.57972 (17)	0.1318 (3)	−0.0037 (2)	0.0528 (9)
H12	0.6271	0.1293	−0.0288	0.063*
C13	0.52349 (16)	0.1980 (2)	−0.03103 (17)	0.0397 (7)
C14	0.53933 (17)	0.2646 (2)	−0.09115 (18)	0.0467 (8)
H14	0.5869	0.2657	−0.1159	0.056*
C15	0.48461 (17)	0.3270 (2)	−0.11248 (17)	0.0427 (7)
H15	0.4948	0.3727	−0.1506	0.051*
C16	0.41244 (16)	0.3217 (2)	−0.07639 (16)	0.0361 (6)
H16	0.3751	0.3636	−0.0932	0.043*
C17	0.44996 (14)	0.19932 (19)	0.00458 (16)	0.0305 (6)
C18	0.43377 (15)	0.13720 (18)	0.07021 (16)	0.0319 (6)

	U11	U22	U33	U12	U13	U23
Nd1	0.02232 (11)	0.02820 (11)	0.02233 (11)	0.00157 (8)	0.000	0.000
S1	0.0281 (3)	0.0459 (4)	0.0275 (3)	−0.0015 (3)	−0.0001 (3)	−0.0048 (3)
O1	0.0293 (10)	0.0500 (12)	0.0442 (11)	−0.0011 (9)	−0.0082 (8)	−0.0131 (10)
O2	0.0438 (13)	0.099 (2)	0.0406 (12)	0.0019 (13)	0.0119 (10)	0.0245 (12)
O3	0.0455 (13)	0.0524 (13)	0.0607 (14)	0.0027 (10)	0.0018 (10)	−0.0276 (11)
O4	0.0294 (13)	0.0596 (18)	0.0231 (13)	0.0086 (12)	0.000	0.000
O5	0.0782 (16)	0.0345 (11)	0.0323 (10)	0.0046 (10)	−0.0075 (10)	−0.0015 (9)
O6	0.112 (4)	0.070 (3)	0.064 (3)	0.030 (2)	0.000	0.000
O7	0.136 (3)	0.0635 (19)	0.091 (2)	0.0118 (18)	0.003 (2)	0.0209 (19)
O8	0.095 (2)	0.0502 (14)	0.0531 (14)	0.0019 (14)	0.0048 (14)	−0.0095 (12)
O9	0.099 (2)	0.0661 (17)	0.0477 (14)	0.0286 (14)	0.0217 (13)	0.0124 (13)
N1	0.0397 (16)	0.081 (2)	0.088 (2)	−0.0044 (15)	0.0208 (16)	−0.0120 (19)
N2	0.0288 (12)	0.0390 (13)	0.0359 (12)	0.0026 (10)	−0.0036 (10)	0.0035 (10)
N3	0.0296 (12)	0.0345 (13)	0.0291 (11)	−0.0014 (9)	−0.0006 (9)	−0.0023 (10)
N4	0.055 (3)	0.052 (3)	0.064 (3)	0.0073 (19)	0.000	0.000
C1	0.0276 (13)	0.0366 (15)	0.0233 (12)	−0.0038 (11)	−0.0015 (10)	−0.0030 (11)
C2	0.0365 (16)	0.0398 (15)	0.0352 (15)	−0.0041 (13)	−0.0041 (12)	0.0061 (13)
C3	0.0324 (16)	0.0465 (17)	0.0559 (19)	0.0029 (13)	−0.0060 (14)	0.0006 (15)
C4	0.0315 (15)	0.0512 (18)	0.0449 (17)	−0.0100 (13)	0.0041 (13)	−0.0140 (15)
C5	0.0458 (17)	0.0458 (17)	0.0349 (15)	−0.0116 (14)	0.0068 (13)	0.0031 (14)
C6	0.0400 (16)	0.0374 (15)	0.0337 (14)	−0.0013 (12)	−0.0018 (12)	0.0031 (12)
C7	0.0408 (17)	0.056 (2)	0.0474 (18)	0.0022 (15)	−0.0044 (14)	0.0198 (16)
C8	0.057 (2)	0.060 (2)	0.056 (2)	0.0021 (17)	−0.0161 (17)	0.0238 (17)
C9	0.052 (2)	0.0476 (19)	0.065 (2)	0.0147 (15)	−0.0201 (17)	0.0099 (17)
C10	0.0363 (16)	0.0383 (16)	0.0523 (18)	0.0098 (13)	−0.0122 (13)	−0.0072 (14)
C11	0.0380 (18)	0.056 (2)	0.068 (2)	0.0207 (15)	−0.0120 (16)	−0.0133 (18)
C12	0.0272 (15)	0.068 (2)	0.064 (2)	0.0101 (15)	0.0037 (15)	−0.0190 (19)
C13	0.0302 (15)	0.0477 (18)	0.0412 (16)	−0.0022 (13)	0.0007 (12)	−0.0165 (14)
C14	0.0310 (15)	0.069 (2)	0.0399 (16)	−0.0109 (15)	0.0081 (13)	−0.0170 (16)
C15	0.0450 (17)	0.0521 (18)	0.0312 (14)	−0.0155 (14)	0.0048 (13)	−0.0052 (14)
C16	0.0361 (15)	0.0407 (16)	0.0315 (14)	−0.0054 (12)	−0.0002 (12)	−0.0016 (13)
C17	0.0242 (13)	0.0335 (15)	0.0337 (14)	0.0001 (11)	−0.0038 (11)	−0.0110 (12)
C18	0.0283 (14)	0.0320 (14)	0.0354 (14)	0.0015 (11)	−0.0072 (11)	−0.0072 (12)

Nd1—O1	2.4007 (18)	C1—C2	1.387 (4)
Nd1—O1i	2.4007 (18)	C1—C6	1.383 (4)
Nd1—O5i	2.462 (2)	C2—C3	1.379 (4)
Nd1—O5	2.462 (2)	C2—H2	0.9300
Nd1—O4	2.528 (3)	C3—C4	1.389 (4)
Nd1—N3i	2.703 (2)	C3—H3	0.9300
Nd1—N3	2.703 (2)	C4—C5	1.389 (4)
Nd1—N2	2.763 (2)	C5—C6	1.376 (4)
Nd1—N2i	2.763 (2)	C5—H5	0.9300
S1—O2	1.438 (2)	C6—H6	0.9300
S1—O3	1.460 (2)	C7—C8	1.408 (4)
S1—O1	1.4701 (18)	C7—H7	0.9300
S1—C1	1.760 (3)	C8—C9	1.350 (5)
O4—H1W	0.8343	C8—H8	0.9300
O5—H2W	0.8517	C9—C10	1.404 (4)
O5—H3W	0.8502	C9—H9	0.9300
O6—N4	1.262 (6)	C10—C18	1.415 (4)
O7—N4	1.220 (4)	C10—C11	1.445 (4)
O8—H4W	0.8327	C11—C12	1.339 (5)
O8—H5W	0.8602	C11—H11	0.9300
O9—H6W	0.8478	C12—C13	1.439 (4)
O9—H7W	0.8562	C12—H12	0.9300
N1—C4	1.398 (4)	C13—C14	1.411 (4)
N1—H1A	0.8900	C13—C17	1.418 (4)
N1—H1B	0.8900	C14—C15	1.355 (4)
N2—C7	1.330 (4)	C14—H14	0.9300
N2—C18	1.360 (3)	C15—C16	1.401 (4)
N3—C16	1.332 (3)	C15—H15	0.9300
N3—C17	1.370 (3)	C16—H16	0.9300
N4—O7ii	1.220 (4)	C17—C18	1.438 (4)
O1—Nd1—O1i	87.40 (10)	O7ii—N4—O7	119.2 (5)
O1—Nd1—O5i	74.47 (7)	O7ii—N4—O6	120.4 (3)
O1i—Nd1—O5i	137.84 (7)	O7—N4—O6	120.4 (3)
O1—Nd1—O5	137.84 (7)	C2—C1—C6	119.6 (2)
O1i—Nd1—O5	74.47 (7)	C2—C1—S1	120.4 (2)
O5i—Nd1—O5	141.77 (10)	C6—C1—S1	120.0 (2)
O1—Nd1—O4	136.30 (5)	C1—C2—C3	120.1 (3)
O1i—Nd1—O4	136.30 (5)	C1—C2—H2	120.0
O5i—Nd1—O4	70.89 (5)	C3—C2—H2	120.0
O5—Nd1—O4	70.89 (5)	C2—C3—C4	120.6 (3)
O1—Nd1—N3i	134.94 (6)	C2—C3—H3	119.7
O1i—Nd1—N3i	79.02 (6)	C4—C3—H3	119.7
O5i—Nd1—N3i	87.38 (7)	C5—C4—C3	118.8 (3)
O5—Nd1—N3i	79.16 (7)	C5—C4—N1	120.2 (3)
O4—Nd1—N3i	69.10 (5)	C3—C4—N1	120.9 (3)
O1—Nd1—N3	79.02 (6)	C6—C5—C4	120.6 (3)
O1i—Nd1—N3	134.94 (6)	C6—C5—H5	119.7
O5i—Nd1—N3	79.16 (7)	C4—C5—H5	119.7
O5—Nd1—N3	87.38 (7)	C5—C6—C1	120.3 (3)
O4—Nd1—N3	69.10 (5)	C5—C6—H6	119.9
N3i—Nd1—N3	138.20 (9)	C1—C6—H6	119.9
O1—Nd1—N2	70.91 (7)	N2—C7—C8	123.3 (3)
O1i—Nd1—N2	74.75 (6)	N2—C7—H7	118.4
O5i—Nd1—N2	130.28 (7)	C8—C7—H7	118.4
O5—Nd1—N2	67.72 (7)	C9—C8—C7	119.5 (3)
O4—Nd1—N2	114.09 (5)	C9—C8—H8	120.2
N3i—Nd1—N2	142.02 (6)	C7—C8—H8	120.2
N3—Nd1—N2	60.20 (7)	C8—C9—C10	119.3 (3)
O1—Nd1—N2i	74.75 (6)	C8—C9—H9	120.3
O1i—Nd1—N2i	70.91 (7)	C10—C9—H9	120.3
O5i—Nd1—N2i	67.72 (7)	C9—C10—C18	118.0 (3)
O5—Nd1—N2i	130.28 (7)	C9—C10—C11	121.9 (3)
O4—Nd1—N2i	114.09 (5)	C18—C10—C11	120.1 (3)
N3i—Nd1—N2i	60.20 (7)	C12—C11—C10	120.6 (3)
N3—Nd1—N2i	142.02 (6)	C12—C11—H11	119.7
N2—Nd1—N2i	131.82 (9)	C10—C11—H11	119.7
O2—S1—O3	113.77 (15)	C11—C12—C13	121.1 (3)
O2—S1—O1	112.68 (14)	C11—C12—H12	119.4
O3—S1—O1	109.49 (12)	C13—C12—H12	119.4
O2—S1—C1	107.40 (13)	C14—C13—C17	117.9 (3)
O3—S1—C1	106.48 (13)	C14—C13—C12	122.3 (3)
O1—S1—C1	106.57 (11)	C17—C13—C12	119.8 (3)
S1—O1—Nd1	163.72 (13)	C15—C14—C13	119.4 (3)
Nd1—O4—H1W	125.7	C15—C14—H14	120.3
Nd1—O5—H2W	130.1	C13—C14—H14	120.3
Nd1—O5—H3W	120.8	C14—C15—C16	119.2 (3)
H2W—O5—H3W	109.0	C14—C15—H15	120.4
H4W—O8—H5W	107.4	C16—C15—H15	120.4
H6W—O9—H7W	107.6	N3—C16—C15	124.0 (3)
C4—N1—H1A	109.6	N3—C16—H16	118.0
C4—N1—H1B	108.3	C15—C16—H16	118.0
H1A—N1—H1B	109.5	N3—C17—C13	122.2 (3)
C7—N2—C18	117.5 (2)	N3—C17—C18	118.4 (2)
C7—N2—Nd1	122.47 (18)	C13—C17—C18	119.4 (2)
C18—N2—Nd1	119.83 (17)	N2—C18—C10	122.4 (3)
C16—N3—C17	117.1 (2)	N2—C18—C17	118.7 (2)
C16—N3—Nd1	121.03 (18)	C10—C18—C17	118.9 (2)
C17—N3—Nd1	121.76 (17)
O2—S1—O1—Nd1	−61.6 (5)	O1—S1—C1—C6	69.4 (2)
O3—S1—O1—Nd1	170.7 (4)	C6—C1—C2—C3	−0.7 (4)
C1—S1—O1—Nd1	55.9 (5)	S1—C1—C2—C3	178.5 (2)
O1i—Nd1—O1—S1	77.3 (4)	C1—C2—C3—C4	−1.2 (4)
O5i—Nd1—O1—S1	−141.2 (5)	C2—C3—C4—C5	2.8 (4)
O5—Nd1—O1—S1	14.0 (5)	C2—C3—C4—N1	−179.9 (3)
O4—Nd1—O1—S1	−102.7 (4)	C3—C4—C5—C6	−2.6 (4)
N3i—Nd1—O1—S1	148.9 (4)	N1—C4—C5—C6	−179.9 (3)
N3—Nd1—O1—S1	−59.5 (4)	C4—C5—C6—C1	0.8 (4)
N2—Nd1—O1—S1	2.5 (4)	C2—C1—C6—C5	0.9 (4)
N2i—Nd1—O1—S1	148.2 (5)	S1—C1—C6—C5	−178.3 (2)
O1—Nd1—N2—C7	88.4 (2)	C18—N2—C7—C8	−1.2 (5)
O1i—Nd1—N2—C7	−4.2 (2)	Nd1—N2—C7—C8	173.5 (3)
O5i—Nd1—N2—C7	136.7 (2)	N2—C7—C8—C9	0.0 (5)
O5—Nd1—N2—C7	−83.3 (2)	C7—C8—C9—C10	0.9 (5)
O4—Nd1—N2—C7	−138.5 (2)	C8—C9—C10—C18	−0.6 (5)
N3i—Nd1—N2—C7	−52.1 (3)	C8—C9—C10—C11	178.6 (3)
N3—Nd1—N2—C7	176.5 (2)	C9—C10—C11—C12	−177.1 (3)
N2i—Nd1—N2—C7	41.5 (2)	C18—C10—C11—C12	2.1 (5)
O1—Nd1—N2—C18	−96.98 (19)	C10—C11—C12—C13	0.4 (5)
O1i—Nd1—N2—C18	170.5 (2)	C11—C12—C13—C14	175.2 (3)
O5i—Nd1—N2—C18	−48.6 (2)	C11—C12—C13—C17	−2.9 (5)
O5—Nd1—N2—C18	91.31 (19)	C17—C13—C14—C15	0.2 (4)
O4—Nd1—N2—C18	36.1 (2)	C12—C13—C14—C15	−177.9 (3)
N3i—Nd1—N2—C18	122.54 (18)	C13—C14—C15—C16	−2.3 (4)
N3—Nd1—N2—C18	−8.93 (17)	C17—N3—C16—C15	0.1 (4)
N2i—Nd1—N2—C18	−143.9 (2)	Nd1—N3—C16—C15	−175.9 (2)
O1—Nd1—N3—C16	−101.0 (2)	C14—C15—C16—N3	2.3 (4)
O1i—Nd1—N3—C16	−176.01 (18)	C16—N3—C17—C13	−2.5 (4)
O5i—Nd1—N3—C16	−24.94 (19)	Nd1—N3—C17—C13	173.55 (18)
O5—Nd1—N3—C16	119.1 (2)	C16—N3—C17—C18	175.2 (2)
O4—Nd1—N3—C16	48.57 (18)	Nd1—N3—C17—C18	−8.8 (3)
N3i—Nd1—N3—C16	48.57 (18)	C14—C13—C17—N3	2.3 (4)
N2—Nd1—N3—C16	−175.2 (2)	C12—C13—C17—N3	−179.5 (3)
N2i—Nd1—N3—C16	−54.2 (2)	C14—C13—C17—C18	−175.3 (2)
O1—Nd1—N3—C17	83.12 (19)	C12—C13—C17—C18	2.8 (4)
O1i—Nd1—N3—C17	8.1 (2)	C7—N2—C18—C10	1.5 (4)
O5i—Nd1—N3—C17	159.2 (2)	Nd1—N2—C18—C10	−173.37 (19)
O5—Nd1—N3—C17	−56.76 (19)	C7—N2—C18—C17	−176.3 (3)
O4—Nd1—N3—C17	−127.28 (19)	Nd1—N2—C18—C17	8.8 (3)
N3i—Nd1—N3—C17	−127.28 (19)	C9—C10—C18—N2	−0.6 (4)
N2—Nd1—N3—C17	8.96 (17)	C11—C10—C18—N2	−179.8 (3)
N2i—Nd1—N3—C17	129.96 (18)	C9—C10—C18—C17	177.2 (3)
O2—S1—C1—C2	11.2 (3)	C11—C10—C18—C17	−2.0 (4)
O3—S1—C1—C2	133.4 (2)	N3—C17—C18—N2	−0.3 (4)
O1—S1—C1—C2	−109.8 (2)	C13—C17—C18—N2	177.5 (2)
O2—S1—C1—C6	−169.6 (2)	N3—C17—C18—C10	−178.1 (2)
O3—S1—C1—C6	−47.4 (2)	C13—C17—C18—C10	−0.4 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O9—H6W···S1	0.85	2.90	3.646 (2)	149
O9—H6W···O3	0.85	1.97	2.810 (3)	171
O8—H5W···N4	0.86	2.61	3.391 (3)	152
O8—H5W···O7	0.86	2.53	3.109 (4)	126
O8—H5W···O6	0.86	1.99	2.842 (3)	170
O8—H4W···S1	0.83	2.93	3.661 (3)	148
O8—H4W···O3	0.83	2.03	2.861 (3)	174
O9—H7W···N1iii	0.86	2.24	2.982 (4)	145
O5—H3W···O8i	0.85	1.96	2.793 (3)	168
O5—H2W···O9iv	0.85	1.83	2.670 (3)	171
O4—H1W···O2iv	0.83	1.95	2.773 (3)	171
N1—H1A···O8v	0.89	2.29	3.127 (4)	158

Table 1

Selected bond lengths (Å)

Nd1—O1	2.4007 (18)
Nd1—O5	2.462 (2)
Nd1—O4	2.528 (3)
Nd1—N3	2.703 (2)
Nd1—N2	2.763 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O9—H6W⋯O3	0.85	1.97	2.810 (3)	171
O8—H5W⋯N4	0.86	2.61	3.391 (3)	152
O8—H5W⋯O7	0.86	2.53	3.109 (4)	126
O8—H5W⋯O6	0.86	1.99	2.842 (3)	170
O8—H4W⋯O3	0.83	2.03	2.861 (3)	174
O9—H7W⋯N1i	0.86	2.24	2.982 (4)	145
O5—H3W⋯O8ii	0.85	1.96	2.793 (3)	168
O5—H2W⋯O9iii	0.85	1.83	2.670 (3)	171
O4—H1W⋯O2iii	0.83	1.95	2.773 (3)	171
N1—H1A⋯O8iv	0.89	2.29	3.127 (4)	158

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .