Poly[[tetra-aqua-μ(4)-fumarato-di-μ(3)-fumarato-dineodymium(III)] trihydrate].

The title coordination polymer, {[Nd(2)(C(4)H(2)O(4))(3)(H(2)O)(4)]·3H(2)O}, was synthesized by the reaction of neodymium(III) nitrate hexa-hydrate with fumaric acid in a water-methanol (7:3) solution. The asymmetric unit comprises two Nd(3+) cations, three fumarate dianions (L(2-)), four aqua ligands and three uncoordinated water mol-ecules. The carboxyl-ate groups of the fumarate dianions exhibit different coordination modes. In one fumarate dianion, two carboxyl-ate groups chelate two Nd(3+) cations, while one of the O atoms is coordinated to another Nd(3+) cation. Another fumarate dianion bridges three Nd(3+) cations: one of the carboxyl-ate groups chelates one Nd(3+) cation, while the other carboxyl-ate group bridges two Nd(3+) cations in a monodentate mode. The third fumarate dianion bridges four Nd(3+) cations, where one of the carboxyl-ate groups chelates one Nd(3+) cation and coordinates in a monodentate mode to a second Nd(3+), while the second carboxyl-ate groups bridges two Nd(3+) cations in a monodentate mode and one O atom is coordinated to one Nd(3+) cation. The Nd(3+) cations are in a distorted tricapped-trigonal prismatic environment and coordinated by seven O atoms from the fumarate ligands and two O atoms from water mol-ecules. The Nd(3+) cations are linked by two carboxyl-ate O atoms and two carboxyl-ate groups, generating infinite Nd-O chains to form a three-dimensional framework. There are O-H⋯O and C-H⋯O hydrogen-bonding interactions between the coordin-ated and uncoordinated water mol-ecules and carboxyl-ate O atoms.

Related literature

For applications of metal complexes with carboxylato ligands, see: Eliseeva et al. (2010 ▶); Kim et al. (2001 ▶); Seki & Mori (2002 ▶).

Experimental

Crystal data

[Nd2(C4H2O4)3(H2O)4]·3H2O

M = 756.76

Monoclinic,

a = 9.5810 (9) Å

b = 14.8675 (15) Å

c = 14.9056 (14) Å

β = 91.538 (5)°

V = 2122.5 (4) Å3

Z = 4

Mo Kα radiation

μ = 4.93 mm−1

T = 298 K

0.16 × 0.15 × 0.14 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.459, T max = 0.501

24284 measured reflections

5150 independent reflections

4060 reflections with I > 2σ(I)

R int = 0.052

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.075

S = 1.05

5150 reflections

306 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.36 e Å−3

Δρmin = −0.89 e Å−3

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); 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 datablock(s) global, I. DOI: 10.1107/S1600536811046447/ez2264sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811046447/ez2264Isup2.hkl

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

[Nd2(C4H2O4)3(H2O)4]·3H2O	F(000) = 1456.0
Mr = 756.76	Dx = 2.368 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 6284 reflections
a = 9.5810 (9) Å	θ = 2.5–28.0°
b = 14.8675 (15) Å	µ = 4.93 mm−1
c = 14.9056 (14) Å	T = 298 K
β = 91.538 (5)°	Block, green
V = 2122.5 (4) Å3	0.16 × 0.15 × 0.14 mm
Z = 4

Bruker APEXII CCD diffractometer	5150 independent reflections
Radiation source: fine-focus sealed tube	4060 reflections with I > 2σ(I)
graphite	Rint = 0.052
phi and ω scans	θmax = 28.1°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→12
Tmin = 0.459, Tmax = 0.501	k = −19→19
24284 measured reflections	l = −15→19

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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ2(Fo2) + (0.0302P)2 + 2.6259P] where P = (Fo2 + 2Fc2)/3
5150 reflections	(Δ/σ)max = 0.002
306 parameters	Δρmax = 1.36 e Å−3
0 restraints	Δρmin = −0.89 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 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.

	x	y	z	Uiso*/Ueq
Nd1	1.02953 (3)	0.663992 (15)	0.246217 (16)	0.01439 (7)
Nd2	0.80991 (2)	0.846421 (15)	0.405801 (16)	0.01358 (7)
O1	0.5842 (3)	0.7709 (2)	0.4569 (2)	0.0234 (8)
C3	0.2687 (5)	0.8568 (3)	0.3655 (3)	0.0227 (11)
H3	0.3058	0.8783	0.3127	0.027*
O2	0.5619 (3)	0.8871 (2)	0.3665 (2)	0.0264 (8)
C1	0.5090 (5)	0.8282 (3)	0.4166 (3)	0.0189 (10)
C2	0.3555 (5)	0.8281 (4)	0.4280 (4)	0.0291 (12)
H2	0.3202	0.8068	0.4815	0.035*
O3	0.7836 (3)	0.7226 (2)	0.2985 (2)	0.0248 (8)
O4	0.7899 (3)	0.6470 (2)	0.1732 (2)	0.0241 (8)
C4	0.7199 (5)	0.6861 (3)	0.2319 (3)	0.0186 (10)
O6	1.0906 (4)	0.6561 (2)	0.4082 (2)	0.0288 (8)
C5	1.0122 (6)	0.6644 (3)	0.4739 (3)	0.0215 (11)
O5	0.9116 (4)	0.7183 (2)	0.4785 (2)	0.0312 (9)
O8	1.0189 (4)	0.7802 (2)	0.1277 (2)	0.0342 (9)
H8B	1.0470	0.7594	0.0782	0.041*
H8C	1.0621	0.8282	0.1422	0.041*
C8	0.4972 (5)	0.6643 (3)	0.1528 (3)	0.0229 (11)
H8	0.5490	0.6512	0.1025	0.028*
C6	0.1155 (5)	0.8573 (3)	0.3732 (3)	0.0167 (10)
C7	0.5665 (5)	0.6870 (3)	0.2248 (3)	0.0249 (11)
H7	0.5169	0.7049	0.2745	0.030*
C10	1.0375 (5)	0.6029 (3)	0.5517 (3)	0.0238 (11)
H10	1.1223	0.5725	0.5560	0.029*
C9	0.9469 (6)	0.5895 (3)	0.6139 (3)	0.0284 (12)
H9	0.8705	0.6280	0.6170	0.034*
O11	0.0390 (3)	0.8180 (2)	0.3136 (2)	0.0191 (7)
O12	0.0605 (3)	0.8974 (2)	0.4368 (2)	0.0283 (8)
O14	0.7818 (4)	1.0060 (2)	0.4411 (3)	0.0310 (9)
O13	0.8092 (4)	0.9288 (3)	0.2613 (2)	0.0359 (9)
H13A	0.8857	0.9226	0.2344	0.043*
H13B	0.7472	0.9489	0.2284	0.043*
O16	1.0338 (3)	0.5710 (2)	0.1065 (2)	0.0244 (8)
H16C	1.0155	0.5158	0.1155	0.029*
H16A	1.1004	0.5787	0.0861	0.029*
C17	0.9609 (6)	0.5154 (3)	0.6799 (3)	0.0229 (11)
O25	1.0774 (4)	0.4770 (2)	0.6945 (2)	0.0268 (8)
O24	0.8508 (4)	0.4865 (2)	0.7148 (2)	0.0280 (8)
C18	0.3435 (5)	0.6570 (3)	0.1423 (3)	0.0172 (10)
O26	0.2692 (3)	0.6793 (2)	0.2068 (2)	0.0264 (8)
O27	0.2955 (3)	0.6265 (2)	0.0686 (2)	0.0234 (8)
O2W	0.6477 (13)	0.5680 (8)	0.4310 (8)	0.236 (5)
H2WA	0.6803	0.6169	0.4106	0.354*
H2WB	0.7017	0.5507	0.4737	0.354*
O3W	0.4332 (5)	0.4644 (3)	0.3352 (3)	0.0568 (13)
H3WC	0.4845	0.5021	0.3634	0.085*
H3WD	0.3534	0.4878	0.3252	0.085*
H14A	0.833 (6)	1.032 (4)	0.482 (4)	0.043 (19)*
H14B	0.776 (6)	1.044 (4)	0.408 (4)	0.023 (16)*
O1W	0.3772 (16)	0.5909 (13)	0.4489 (10)	0.342 (10)
H1WD	0.4418	0.6067	0.4142	0.514*
H1WC	0.2950	0.6105	0.4385	0.514*

	U11	U22	U33	U12	U13	U23
Nd1	0.01165 (14)	0.01670 (12)	0.01485 (13)	−0.00010 (9)	0.00092 (10)	−0.00118 (9)
Nd2	0.00971 (14)	0.01650 (12)	0.01448 (13)	0.00087 (9)	−0.00055 (9)	−0.00120 (9)
O1	0.0173 (19)	0.0271 (18)	0.0256 (19)	0.0033 (15)	−0.0008 (14)	0.0066 (15)
C3	0.016 (3)	0.030 (3)	0.022 (3)	−0.005 (2)	0.006 (2)	0.002 (2)
O2	0.0102 (18)	0.0298 (19)	0.039 (2)	0.0005 (14)	−0.0017 (15)	0.0124 (16)
C1	0.019 (3)	0.025 (2)	0.013 (2)	−0.003 (2)	0.0025 (19)	−0.0046 (18)
C2	0.016 (3)	0.045 (3)	0.026 (3)	0.001 (2)	0.006 (2)	0.009 (2)
O3	0.0194 (19)	0.0286 (18)	0.0262 (19)	−0.0038 (15)	−0.0014 (15)	−0.0119 (15)
O4	0.0141 (18)	0.0347 (19)	0.0235 (19)	−0.0003 (15)	−0.0001 (14)	−0.0118 (15)
C4	0.016 (3)	0.017 (2)	0.022 (3)	0.0004 (19)	0.002 (2)	0.0004 (19)
O6	0.040 (2)	0.0298 (19)	0.0168 (18)	0.0040 (16)	0.0007 (16)	0.0004 (14)
C5	0.031 (3)	0.017 (2)	0.016 (2)	0.000 (2)	−0.002 (2)	0.0009 (18)
O5	0.034 (2)	0.0296 (19)	0.030 (2)	0.0101 (17)	0.0015 (17)	0.0109 (16)
O8	0.052 (3)	0.0264 (19)	0.024 (2)	−0.0025 (18)	0.0027 (18)	−0.0020 (16)
C8	0.016 (3)	0.034 (3)	0.019 (3)	0.004 (2)	0.005 (2)	−0.002 (2)
C6	0.013 (2)	0.020 (2)	0.017 (2)	0.0006 (19)	0.0011 (19)	0.0031 (18)
C7	0.015 (3)	0.034 (3)	0.025 (3)	0.001 (2)	0.002 (2)	−0.011 (2)
C10	0.029 (3)	0.021 (2)	0.021 (3)	0.005 (2)	−0.005 (2)	0.004 (2)
C9	0.035 (3)	0.021 (2)	0.030 (3)	0.009 (2)	0.001 (2)	0.006 (2)
O11	0.0153 (18)	0.0236 (16)	0.0183 (17)	−0.0007 (14)	−0.0018 (14)	−0.0039 (13)
O12	0.0138 (18)	0.041 (2)	0.031 (2)	−0.0051 (16)	0.0035 (15)	−0.0138 (17)
O14	0.043 (3)	0.0159 (18)	0.033 (2)	0.0024 (17)	−0.0169 (19)	−0.0004 (17)
O13	0.029 (2)	0.049 (2)	0.030 (2)	0.0144 (19)	0.0089 (17)	0.0166 (18)
O16	0.0199 (19)	0.0240 (17)	0.030 (2)	−0.0037 (15)	0.0067 (15)	−0.0051 (15)
C17	0.033 (3)	0.018 (2)	0.018 (2)	0.000 (2)	0.000 (2)	0.0011 (19)
O25	0.025 (2)	0.0219 (17)	0.033 (2)	−0.0031 (15)	−0.0052 (16)	0.0079 (15)
O24	0.030 (2)	0.0263 (18)	0.028 (2)	0.0038 (16)	0.0063 (16)	0.0026 (15)
C18	0.011 (2)	0.020 (2)	0.020 (2)	0.0007 (18)	0.0020 (19)	0.0015 (18)
O26	0.0138 (19)	0.042 (2)	0.0239 (19)	−0.0025 (15)	0.0050 (15)	−0.0083 (16)
O27	0.0188 (19)	0.0361 (19)	0.0151 (17)	−0.0072 (15)	−0.0027 (14)	0.0018 (14)
O2W	0.251 (14)	0.170 (10)	0.285 (15)	−0.001 (10)	−0.021 (11)	0.011 (10)
O3W	0.054 (3)	0.040 (3)	0.076 (4)	0.005 (2)	−0.001 (3)	−0.011 (2)
O1W	0.264 (16)	0.44 (3)	0.32 (2)	−0.100 (17)	−0.051 (14)	0.098 (19)

Nd1—O26i	2.397 (3)	O8—H8C	0.8501
Nd1—O8	2.471 (3)	C8—C7	1.291 (7)
Nd1—O6	2.473 (3)	C8—C18	1.480 (7)
Nd1—O11i	2.501 (3)	C8—H8	0.9300
Nd1—O16	2.502 (3)	C6—O12	1.249 (5)
Nd1—O25ii	2.504 (3)	C6—O11	1.276 (5)
Nd1—O4	2.527 (3)	C6—Nd2iv	2.985 (5)
Nd1—O4	2.527 (3)	C7—H7	0.9300
Nd1—O24ii	2.573 (3)	C10—C9	1.302 (7)
Nd1—O3	2.649 (3)	C10—H10	0.9300
Nd1—O3	2.649 (3)	C9—C17	1.482 (6)
Nd1—C17ii	2.886 (5)	C9—H9	0.9300
Nd2—O5	2.387 (3)	O11—Nd1iv	2.501 (3)
Nd2—O14	2.446 (4)	O11—Nd2iv	2.655 (3)
Nd2—O3	2.447 (3)	O12—Nd2iv	2.548 (3)
Nd2—O3	2.447 (3)	O14—H14A	0.86 (6)
Nd2—O27iii	2.467 (3)	O14—H14B	0.75 (5)
Nd2—O13	2.477 (3)	O13—H13A	0.8499
Nd2—O2	2.507 (3)	O13—H13B	0.8175
Nd2—O12i	2.548 (3)	O16—H16C	0.8499
Nd2—O1	2.570 (3)	O16—H16A	0.7231
Nd2—O11i	2.655 (3)	C17—O24	1.265 (6)
Nd2—C6i	2.985 (5)	C17—O25	1.267 (6)
O1—C1	1.258 (5)	C17—Nd1ii	2.886 (5)
C3—C2	1.304 (7)	O25—Nd1ii	2.504 (3)
C3—C6	1.475 (7)	O24—Nd1ii	2.573 (3)
C3—H3	0.9300	C18—O26	1.257 (5)
O2—C1	1.266 (5)	C18—O27	1.264 (6)
C1—C2	1.484 (7)	O26—Nd1iv	2.397 (3)
C2—H2	0.9300	O27—Nd2v	2.467 (3)
O3—O3	0.000 (7)	O2W—O2W	0.00 (2)
O3—C4	1.274 (5)	O2W—O2W	0.00 (2)
O4—O4	0.000 (7)	O2W—H2WA	0.8500
O4—C4	1.259 (5)	O2W—H2WB	0.8499
C4—O4	1.259 (5)	O3W—O3W	0.000 (16)
C4—O3	1.274 (5)	O3W—H3WC	0.8500
C4—C7	1.471 (7)	O3W—H3WD	0.8500
O6—C5	1.256 (6)	O1W—O1W	0.00 (4)
C5—O5	1.256 (6)	O1W—H1WD	0.8500
C5—C10	1.492 (6)	O1W—H1WC	0.8502
O8—H8B	0.8500
O26i—Nd1—O8	77.26 (12)	O2—Nd2—O11i	135.19 (11)
O26i—Nd1—O6	92.32 (12)	O12i—Nd2—O11i	49.67 (10)
O8—Nd1—O6	137.38 (11)	O1—Nd2—O11i	142.94 (10)
O26i—Nd1—O11i	89.22 (11)	O5—Nd2—C6i	74.15 (12)
O8—Nd1—O11i	69.37 (11)	O14—Nd2—C6i	95.55 (13)
O6—Nd1—O11i	69.27 (11)	O3—Nd2—C6i	91.06 (12)
O26i—Nd1—O16	79.13 (11)	O3—Nd2—C6i	91.06 (12)
O8—Nd1—O16	78.01 (11)	O27iii—Nd2—C6i	103.44 (12)
O6—Nd1—O16	141.11 (11)	O13—Nd2—C6i	79.12 (12)
O11i—Nd1—O16	147.08 (11)	O2—Nd2—C6i	151.25 (12)
O26i—Nd1—O25ii	124.75 (12)	O12i—Nd2—C6i	24.49 (11)
O8—Nd1—O25ii	145.90 (12)	O1—Nd2—C6i	155.32 (11)
O6—Nd1—O25ii	72.77 (11)	O11i—Nd2—C6i	25.30 (11)
O11i—Nd1—O25ii	129.43 (11)	C1—O1—Nd2	92.2 (3)
O16—Nd1—O25ii	81.22 (11)	C2—C3—C6	124.3 (5)
O26i—Nd1—O4	140.31 (11)	C2—C3—H3	117.8
O8—Nd1—O4	75.09 (12)	C6—C3—H3	117.8
O6—Nd1—O4	127.20 (12)	C1—O2—Nd2	95.0 (3)
O11i—Nd1—O4	106.71 (10)	O1—C1—O2	121.1 (4)
O16—Nd1—O4	67.72 (10)	O1—C1—C2	120.1 (4)
O25ii—Nd1—O4	72.11 (11)	O2—C1—C2	118.8 (4)
O26i—Nd1—O4	140.31 (11)	C3—C2—C1	122.2 (5)
O8—Nd1—O4	75.09 (12)	C3—C2—H2	118.9
O6—Nd1—O4	127.20 (12)	C1—C2—H2	118.9
O11i—Nd1—O4	106.71 (10)	O3—O3—C4	0(10)
O16—Nd1—O4	67.72 (10)	O3—O3—Nd2	0(10)
O25ii—Nd1—O4	72.11 (11)	C4—O3—Nd2	150.4 (3)
O4—Nd1—O4	0.00 (16)	O3—O3—Nd1	0(6)
O26i—Nd1—O24ii	73.38 (12)	C4—O3—Nd1	92.4 (3)
O8—Nd1—O24ii	141.13 (11)	Nd2—O3—Nd1	111.28 (12)
O6—Nd1—O24ii	69.25 (11)	O4—O4—C4	0(10)
O11i—Nd1—O24ii	133.95 (11)	O4—O4—Nd1	0(3)
O16—Nd1—O24ii	71.95 (11)	C4—O4—Nd1	98.6 (3)
O25ii—Nd1—O24ii	51.45 (11)	O4—C4—O4	0.0 (3)
O4—Nd1—O24ii	113.85 (11)	O4—C4—O3	119.0 (4)
O4—Nd1—O24ii	113.85 (11)	O4—C4—O3	119.0 (4)
O26i—Nd1—O3	155.04 (11)	O4—C4—O3	119.0 (4)
O8—Nd1—O3	87.75 (11)	O4—C4—O3	119.0 (4)
O6—Nd1—O3	85.27 (11)	O3—C4—O3	0.0 (3)
O11i—Nd1—O3	66.66 (10)	O4—C4—C7	120.3 (4)
O16—Nd1—O3	117.47 (10)	O4—C4—C7	120.3 (4)
O25ii—Nd1—O3	78.22 (11)	O3—C4—C7	120.6 (4)
O4—Nd1—O3	49.80 (10)	O3—C4—C7	120.6 (4)
O4—Nd1—O3	49.80 (10)	C5—O6—Nd1	128.7 (3)
O24ii—Nd1—O3	127.89 (11)	O6—C5—O5	125.6 (4)
O26i—Nd1—O3	155.04 (11)	O6—C5—C10	117.2 (4)
O8—Nd1—O3	87.75 (11)	O5—C5—C10	117.2 (4)
O6—Nd1—O3	85.27 (11)	C5—O5—Nd2	142.0 (3)
O11i—Nd1—O3	66.66 (10)	Nd1—O8—H8B	111.0
O16—Nd1—O3	117.47 (10)	Nd1—O8—H8C	113.2
O25ii—Nd1—O3	78.22 (11)	H8B—O8—H8C	111.4
O4—Nd1—O3	49.80 (10)	C7—C8—C18	126.5 (5)
O4—Nd1—O3	49.80 (10)	C7—C8—H8	116.8
O24ii—Nd1—O3	127.89 (11)	C18—C8—H8	116.8
O3—Nd1—O3	0.00 (6)	O12—C6—O11	120.1 (4)
O26i—Nd1—C17ii	99.25 (14)	O12—C6—C3	120.1 (4)
O8—Nd1—C17ii	156.81 (12)	O11—C6—C3	119.8 (4)
O6—Nd1—C17ii	65.09 (12)	O12—C6—Nd2iv	57.8 (2)
O11i—Nd1—C17ii	133.80 (12)	O11—C6—Nd2iv	62.7 (2)
O16—Nd1—C17ii	78.82 (12)	C3—C6—Nd2iv	174.0 (3)
O25ii—Nd1—C17ii	25.97 (12)	C8—C7—C4	123.2 (5)
O4—Nd1—C17ii	95.22 (13)	C8—C7—H7	118.4
O4—Nd1—C17ii	95.22 (13)	C4—C7—H7	118.4
O24ii—Nd1—C17ii	25.99 (12)	C9—C10—C5	123.3 (5)
O3—Nd1—C17ii	102.18 (13)	C9—C10—H10	118.3
O3—Nd1—C17ii	102.18 (13)	C5—C10—H10	118.3
O5—Nd2—O14	136.23 (13)	C10—C9—C17	122.4 (5)
O5—Nd2—O3	74.35 (12)	C10—C9—H9	118.8
O14—Nd2—O3	149.32 (13)	C17—C9—H9	118.8
O5—Nd2—O3	74.35 (12)	C6—O11—Nd1iv	135.4 (3)
O14—Nd2—O3	149.32 (13)	C6—O11—Nd2iv	92.0 (3)
O3—Nd2—O3	0.00 (10)	Nd1iv—O11—Nd2iv	109.38 (11)
O5—Nd2—O27iii	73.51 (12)	C6—O12—Nd2iv	97.7 (3)
O14—Nd2—O27iii	67.73 (13)	Nd2—O14—H14A	121 (4)
O3—Nd2—O27iii	139.28 (12)	Nd2—O14—H14B	127 (4)
O3—Nd2—O27iii	139.28 (12)	H14A—O14—H14B	100 (5)
O5—Nd2—O13	141.36 (12)	Nd2—O13—H13A	112.0
O14—Nd2—O13	73.12 (14)	Nd2—O13—H13B	133.5
O3—Nd2—O13	78.82 (12)	H13A—O13—H13B	112.2
O3—Nd2—O13	78.82 (12)	Nd1—O16—H16C	113.1
O27iii—Nd2—O13	140.84 (12)	Nd1—O16—H16A	107.2
O5—Nd2—O2	132.21 (12)	H16C—O16—H16A	114.1
O14—Nd2—O2	72.98 (13)	O24—C17—O25	121.1 (4)
O3—Nd2—O2	87.02 (12)	O24—C17—C9	117.7 (5)
O3—Nd2—O2	87.02 (12)	O25—C17—C9	120.9 (5)
O27iii—Nd2—O2	96.50 (11)	O24—C17—Nd1ii	63.1 (2)
O13—Nd2—O2	72.36 (11)	O25—C17—Nd1ii	60.0 (2)
O5—Nd2—O12i	77.49 (12)	C9—C17—Nd1ii	160.5 (3)
O14—Nd2—O12i	77.37 (13)	C17—O25—Nd1ii	94.1 (3)
O3—Nd2—O12i	114.97 (11)	C17—O24—Nd1ii	91.0 (3)
O3—Nd2—O12i	114.97 (11)	O26—C18—O27	124.1 (4)
O27iii—Nd2—O12i	81.39 (11)	O26—C18—C8	118.8 (4)
O13—Nd2—O12i	89.50 (12)	O27—C18—C8	117.1 (4)
O2—Nd2—O12i	148.62 (12)	C18—O26—Nd1iv	136.8 (3)
O5—Nd2—O1	81.57 (11)	C18—O27—Nd2v	140.2 (3)
O14—Nd2—O1	105.16 (13)	O2W—O2W—O2W	0(10)
O3—Nd2—O1	78.02 (11)	O2W—O2W—H2WA	0.0
O3—Nd2—O1	78.02 (11)	O2W—O2W—H2WA	0.0
O27iii—Nd2—O1	73.15 (11)	O2W—O2W—H2WB	0.0
O13—Nd2—O1	119.40 (12)	O2W—O2W—H2WB	0.0
O2—Nd2—O1	51.29 (10)	H2WA—O2W—H2WB	107.7
O12i—Nd2—O1	150.73 (11)	O3W—O3W—H3WC	0.0
O5—Nd2—O11i	76.98 (11)	O3W—O3W—H3WD	0.0
O14—Nd2—O11i	111.28 (12)	H3WC—O3W—H3WD	108.7
O3—Nd2—O11i	67.31 (10)	O1W—O1W—H1WD	0.0
O3—Nd2—O11i	67.31 (10)	O1W—O1W—H1WC	0.0
O27iii—Nd2—O11i	127.13 (10)	H1WD—O1W—H1WC	118.8
O13—Nd2—O11i	67.16 (11)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2WA···O1	0.85	2.57	3.103 (13)	122.
O2W—H2WA···O3	0.85	2.52	3.319 (13)	158.
O2W—H2WB···O1Wvi	0.85	2.53	2.98 (2)	114.
O3W—H3WD···O24vi	0.85	2.07	2.896 (6)	165.
O3W—H3WC···O1W	0.85	2.12	2.60 (2)	115.
O3W—H3WC···O2W	0.85	2.08	2.911 (13)	165.
O1W—H1WD···O2W	0.85	2.06	2.634 (19)	124.
O1W—H1WC···O6iv	0.85	2.11	2.959 (17)	178.
O8—H8C···O3Wvii	0.85	2.05	2.829 (5)	152.
O8—H8B···O1viii	0.85	1.91	2.745 (5)	169.
O13—H13A···O3Wvii	0.85	2.14	2.938 (6)	157.
O13—H13B···O25v	0.82	2.02	2.787 (5)	157.
O14—H14A···O12ix	0.86 (6)	1.88 (6)	2.740 (5)	172 (6)
O14—H14B···O4vii	0.75 (5)	2.04 (6)	2.776 (5)	166 (6)
O16—H16A···O27i	0.72	2.02	2.714 (5)	160.
O16—H16C···O2x	0.85	2.07	2.915 (5)	171.
C3—H3···O24v	0.93	2.53	3.345 (6)	147.
C8—H8···O12viii	0.93	2.58	3.417 (6)	150.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H2WA⋯O1	0.85	2.57	3.103 (13)	122
O2W—H2WA⋯O3	0.85	2.52	3.319 (13)	158
O2W—H2WB⋯O1Wi	0.85	2.53	2.98 (2)	114
O3W—H3WD⋯O24i	0.85	2.07	2.896 (6)	165
O3W—H3WC⋯O1W	0.85	2.12	2.60 (2)	115
O3W—H3WC⋯O2W	0.85	2.08	2.911 (13)	165
O1W—H1WD⋯O2W	0.85	2.06	2.634 (19)	124
O1W—H1WC⋯O6ii	0.85	2.11	2.959 (17)	178
O8—H8C⋯O3Wiii	0.85	2.05	2.829 (5)	152
O8—H8B⋯O1iv	0.85	1.91	2.745 (5)	169
O13—H13A⋯O3Wiii	0.85	2.14	2.938 (6)	157
O13—H13B⋯O25v	0.82	2.02	2.787 (5)	157
O14—H14A⋯O12vi	0.86 (6)	1.88 (6)	2.740 (5)	172 (6)
O14—H14B⋯O4iii	0.75 (5)	2.04 (6)	2.776 (5)	166 (6)
O16—H16A⋯O27vii	0.72	2.02	2.714 (5)	160
O16—H16C⋯O2viii	0.85	2.07	2.915 (5)	171
C3—H3⋯O24v	0.93	2.53	3.345 (6)	147
C8—H8⋯O12iv	0.93	2.58	3.417 (6)	150

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