Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Poly[bis(guanidinium) [diaquabis(μ₃-hydrogencitrato)-μ₂-oxalato-dineodymium(III)] heptahydrate]

M. S. Grigoriev, C. Den Auwer, D. Meyer and P. Moisy

The structure of the title compound, [C(NH₂)₃]₂[Nd₂(C₆H₅O₇)₂(C₂O₄)(H₂O)₂]·7H₂O, contains anionic layers in which every Nd atom is linked to three other Nd atoms by citrate anions and to one Nd atom by the centrosymmetric oxalate anion. The Nd atoms are ten-coordinated; their coordination polyhedra form pairs sharing one edge owing to bridging by O atoms of carboxylate groups of citrate anions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023683/ng2034sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023683/ng2034Isup2.hkl Contains datablock I

CCDC reference: 618290

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
H-atom completeness 66%
Disorder in solvent or counterion
R factor = 0.033
wR factor = 0.074
Data-to-parameter ratio = 12.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W

Author Response: H-atoms were not located

 PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W
 RESPONSE: H-atoms were not located
  H-atoms were not located

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W

Author Response: H-atoms were not located

 PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W
 RESPONSE: H-atoms were not located
  H-atoms were not located

PLAT430_ALERT_2_A Short Inter D...A Contact  O4W'   ..  O3W     ..       2.48 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_A Short Inter D...A Contact  O4W    ..  O5W     ..       2.19 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O4W'   ..  O5W     ..       2.77 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O3      ..       2.70 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O7      ..       2.81 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT430_ALERT_2_B Short Inter D...A Contact  O5W    ..  O8      ..       2.81 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules


Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    1
           From the CIF: _chemical_formula_weight          1037.02
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   16.00  192.18
           H         1.01   26.00   26.21
           N        14.01    6.00   84.04
           O        16.00   27.00  431.97
           Nd      144.24    2.00  288.48
           Calculated formula weight             1022.88
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    1037.02
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.02
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      17.00 Perc.
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C7     -   C7_a   ...       1.54 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact  O2W    ..  O3W     ..       2.85 Ang.

Author Response: Disordered crystallization water molecules

 PROBLEM: Short Inter D...A Contact  O4W    ..  O5W     ..   2.19 Ang.
 RESPONSE: Disordered crystallization water molecules
  Disordered crystallization water molecules

PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Rat
              O1W  -H1A     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Rat
              O1W  -H1A     1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.28 Ratio

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C16 H40 N6 Nd2 O27
            Atom count from the _atom_site data:  C16 H26 N6 Nd2 O27
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C16 H40 N6 Nd2 O27
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         16.00     16.00    0.00
           H         40.00     26.00   14.00
           N          6.00      6.00    0.00
           Nd         2.00      2.00    0.00
           O         27.00     27.00    0.00

   4 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL (Otwinowski & Minor, 1997); data reduction: HKL; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.

Poly[bis(guanidinium) [diaquadi-µ₃-hydrogencitrato-µ₂-oxalato-dineodymium(III)] heptahydrate] top

Crystal data top

(CH₆N₃)₂[Nd₂(C₆H₅O₇)₂(C₂O₄)(H₂O)₂]·7H₂O	Z = 1
M_r = 1037.02	F(000) = 514
Triclinic, P1	D_x = 1.980 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.2017 (4) Å	Cell parameters from 8223 reflections
b = 10.0447 (3) Å	θ = 3.2–25.0°
c = 11.0222 (5) Å	µ = 3.06 mm⁻¹
α = 87.892 (3)°	T = 298 K
β = 89.505 (2)°	Plate, light pink
γ = 73.464 (3)°	0.16 × 0.06 × 0.02 mm
V = 869.90 (6) Å³

Data collection top

Nonius KappaCCD area-detector diffractometer	3033 independent reflections
Radiation source: fine-focus sealed tube	2588 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.055
φ and ω scans	θ_max = 25.0°, θ_min = 3.2°
Absorption correction: multi-scan (MULABS in PLATON; Spek, 2003)	h = −9→9
T_min = 0.790, T_max = 0.922	k = −11→11
8213 measured reflections	l = −12→13

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)] = 0.033	Hydrogen site location: mixed
wR(F²) = 0.074	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ²(F_o²) + (0.0305P)²] where P = (F_o² + 2F_c²)/3
3033 reflections	(Δ/σ)_max = 0.001
248 parameters	Δρ_max = 1.15 e Å⁻³
34 restraints	Δρ_min = −1.01 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	U_iso*/U_eq	Occ. (<1)
Nd	0.39086 (3)	0.33312 (3)	0.54647 (3)	0.02134 (11)
O1	0.6334 (5)	0.1586 (3)	0.4271 (3)	0.0265 (9)
H1	0.609 (6)	0.086 (3)	0.445 (4)	0.018 (14)*
H1A	0.730 (5)	0.318 (4)	0.637 (5)	0.022*
H1B	0.721 (5)	0.190 (2)	0.675 (5)	0.022*
O2	0.3158 (5)	0.2488 (4)	0.3549 (4)	0.0325 (9)
O3	0.3757 (6)	0.2243 (5)	0.1602 (4)	0.0589 (13)
O4	0.5334 (4)	0.4418 (3)	0.3896 (3)	0.0245 (8)
O5	0.7276 (5)	0.5007 (3)	0.2791 (4)	0.0350 (10)
O6	0.5883 (5)	−0.0848 (3)	0.4046 (4)	0.0394 (11)
O7	0.6572 (5)	−0.2009 (3)	0.2389 (3)	0.0306 (9)
O8	0.0905 (4)	0.3351 (3)	0.5691 (3)	0.0286 (9)
O9	−0.1821 (4)	0.4568 (3)	0.5463 (4)	0.0316 (9)
O1W	0.6641 (5)	0.2722 (4)	0.6632 (4)	0.0333 (9)
O2W	0.5457 (8)	0.2426 (7)	−0.0481 (5)	0.0881 (19)
O3W	0.1243 (11)	−0.0616 (8)	0.0915 (8)	0.131 (3)
O4W	0.127 (4)	0.042 (4)	0.345 (2)	0.128 (6)	0.50
O4W'	0.152 (4)	0.024 (4)	0.296 (2)	0.128 (6)	0.50
O5W	−0.010 (2)	0.0992 (17)	0.5153 (18)	0.149 (6)	0.50
N1	0.0516 (7)	0.4560 (6)	0.1574 (5)	0.0514 (15)
H1C	−0.0515	0.4677	0.1813	0.062*
H1D	0.1189	0.3734	0.1514	0.062*
N2	0.2635 (7)	0.5457 (6)	0.0876 (5)	0.0556 (16)
H2A	0.3291	0.4631	0.0782	0.067*
H2B	0.2995	0.6165	0.0696	0.067*
N3	0.0046 (8)	0.6918 (6)	0.1386 (6)	0.0658 (18)
H3C	−0.0987	0.7048	0.1624	0.079*
H3D	0.0419	0.7619	0.1204	0.079*
C1	0.6111 (7)	0.1685 (5)	0.2990 (5)	0.0219 (11)
C2	0.4193 (7)	0.2173 (5)	0.2686 (5)	0.0274 (12)
C3	0.6988 (7)	0.2752 (5)	0.2500 (5)	0.0302 (13)
H3A	0.8207	0.2352	0.2590	0.036*
H3B	0.6748	0.2907	0.1638	0.036*
C4	0.6496 (7)	0.4141 (5)	0.3087 (5)	0.0250 (12)
C5	0.6940 (7)	0.0280 (5)	0.2420 (5)	0.0285 (13)
H5A	0.6664	0.0365	0.1562	0.034*
H5B	0.8165	0.0079	0.2492	0.034*
C6	0.6420 (7)	−0.0929 (5)	0.2966 (5)	0.0254 (12)
C7	−0.0251 (7)	0.4399 (5)	0.5335 (5)	0.0252 (12)
C8	0.1062 (9)	0.5641 (8)	0.1300 (6)	0.0495 (17)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd	0.01783 (16)	0.01596 (15)	0.02981 (18)	−0.00419 (11)	0.00271 (11)	−0.00103 (10)
O1	0.032 (2)	0.0182 (18)	0.030 (2)	−0.0082 (16)	0.0035 (17)	−0.0016 (15)
O2	0.026 (2)	0.038 (2)	0.037 (2)	−0.0118 (17)	0.0010 (19)	−0.0050 (17)
O3	0.049 (3)	0.082 (3)	0.033 (3)	0.003 (3)	−0.008 (2)	−0.009 (2)
O4	0.024 (2)	0.0199 (17)	0.029 (2)	−0.0064 (15)	0.0076 (17)	−0.0032 (15)
O5	0.040 (2)	0.0208 (19)	0.050 (3)	−0.0169 (18)	0.016 (2)	−0.0037 (17)
O6	0.057 (3)	0.0217 (19)	0.041 (3)	−0.0135 (19)	0.021 (2)	−0.0036 (16)
O7	0.038 (2)	0.0168 (18)	0.038 (2)	−0.0089 (16)	0.0008 (18)	−0.0060 (16)
O8	0.0176 (19)	0.0215 (18)	0.044 (2)	−0.0017 (16)	0.0004 (17)	0.0065 (16)
O9	0.020 (2)	0.0267 (19)	0.047 (3)	−0.0071 (16)	0.0010 (18)	0.0069 (17)
O1W	0.029 (2)	0.031 (2)	0.042 (2)	−0.0118 (17)	−0.0060 (18)	0.0056 (18)
O2W	0.099 (4)	0.128 (5)	0.057 (3)	−0.064 (4)	−0.011 (3)	0.004 (3)
O3W	0.114 (6)	0.131 (5)	0.144 (6)	−0.032 (5)	0.023 (5)	0.021 (5)
O4W	0.109 (8)	0.146 (8)	0.157 (12)	−0.080 (6)	−0.015 (9)	−0.007 (9)
O4W'	0.109 (8)	0.146 (8)	0.157 (12)	−0.080 (6)	−0.015 (9)	−0.007 (9)
O5W	0.145 (10)	0.128 (9)	0.186 (11)	−0.057 (8)	−0.022 (8)	−0.013 (8)
N1	0.034 (3)	0.063 (4)	0.055 (4)	−0.012 (3)	0.004 (3)	0.006 (3)
N2	0.036 (3)	0.055 (3)	0.074 (4)	−0.008 (3)	0.017 (3)	−0.004 (3)
N3	0.052 (4)	0.056 (4)	0.082 (5)	−0.002 (3)	0.022 (4)	−0.013 (3)
C1	0.027 (3)	0.016 (2)	0.022 (3)	−0.006 (2)	0.005 (2)	−0.003 (2)
C2	0.033 (3)	0.023 (3)	0.027 (3)	−0.010 (2)	−0.002 (3)	−0.001 (2)
C3	0.038 (3)	0.024 (3)	0.033 (3)	−0.014 (2)	0.015 (3)	−0.007 (2)
C4	0.027 (3)	0.022 (3)	0.028 (3)	−0.009 (2)	0.001 (2)	−0.004 (2)
C5	0.035 (3)	0.016 (2)	0.034 (3)	−0.007 (2)	0.011 (3)	−0.005 (2)
C6	0.019 (3)	0.025 (3)	0.030 (3)	−0.003 (2)	0.002 (2)	0.000 (2)
C7	0.019 (3)	0.023 (3)	0.034 (3)	−0.006 (2)	0.002 (2)	−0.003 (2)
C8	0.039 (4)	0.074 (5)	0.034 (4)	−0.012 (4)	−0.002 (3)	−0.002 (3)

Geometric parameters (Å, º) top

Nd—O1	2.626 (3)	O9—Ndⁱⁱⁱ	2.499 (3)
Nd—O2	2.451 (4)	O1W—H1A	0.841 (19)
Nd—O4	2.470 (3)	O1W—H1B	0.832 (19)
Nd—O8	2.469 (3)	O4W—O4W'	0.59 (5)
Nd—O6ⁱ	2.490 (3)	N1—C8	1.312 (8)
Nd—O4ⁱⁱ	2.630 (3)	N1—H1C	0.8600
Nd—O5ⁱⁱ	2.590 (4)	N1—H1D	0.8600
Nd—O6ⁱ	2.490 (3)	N2—C8	1.334 (8)
Nd—O7ⁱ	2.751 (4)	N2—H2A	0.8600
Nd—O9ⁱⁱⁱ	2.499 (3)	N2—H2B	0.8600
Nd—O1w	2.503 (4)	N3—C8	1.322 (9)
O1—C1	1.421 (6)	N3—H3C	0.8600
O1—H1	0.82 (2)	N3—H3D	0.8600
O2—C2	1.257 (6)	C1—C3	1.532 (6)
O3—C2	1.244 (7)	C1—C5	1.536 (7)
O4—C4	1.278 (6)	C1—C2	1.545 (8)
O4—Ndⁱⁱ	2.630 (3)	C3—C4	1.506 (7)
O5—C4	1.251 (6)	C3—H3A	0.9700
O5—Ndⁱⁱ	2.590 (4)	C3—H3B	0.9700
O6—C6	1.264 (6)	C4—Ndⁱⁱ	2.986 (5)
O6—Ndⁱ	2.490 (3)	C5—C6	1.502 (7)
O7—C6	1.252 (6)	C5—H5A	0.9700
O7—Ndⁱ	2.751 (4)	C5—H5B	0.9700
O8—C7	1.253 (6)	C6—Ndⁱ	2.990 (5)
O9—C7	1.257 (6)	C7—C7ⁱⁱⁱ	1.544 (9)

O2—Nd—O8	74.68 (13)	C4ⁱⁱ—Nd—C6ⁱ	111.20 (14)
O2—Nd—O4	75.74 (12)	C1—O1—Nd	114.2 (3)
O8—Nd—O4	131.01 (12)	C1—O1—H1	102 (4)
O2—Nd—O6ⁱ	76.40 (13)	Nd—O1—H1	99 (4)
O8—Nd—O6ⁱ	77.01 (12)	C2—O2—Nd	122.3 (3)
O4—Nd—O6ⁱ	131.17 (12)	C4—O4—Nd	142.8 (3)
O2—Nd—O9ⁱⁱⁱ	77.03 (13)	C4—O4—Ndⁱⁱ	93.1 (3)
O8—Nd—O9ⁱⁱⁱ	65.56 (10)	Nd—O4—Ndⁱⁱ	115.56 (13)
O4—Nd—O9ⁱⁱⁱ	70.31 (11)	C4—O5—Ndⁱⁱ	95.7 (3)
O6ⁱ—Nd—O9ⁱⁱⁱ	138.52 (13)	C6—O6—Ndⁱ	100.5 (3)
O2—Nd—O1W	131.35 (13)	C6—O7—Ndⁱ	88.4 (3)
O8—Nd—O1W	140.95 (12)	C7—O8—Nd	119.7 (3)
O4—Nd—O1W	87.31 (12)	C7—O9—Ndⁱⁱⁱ	120.1 (3)
O6ⁱ—Nd—O1W	82.04 (13)	Nd—O1W—H1A	112 (3)
O9ⁱⁱⁱ—Nd—O1W	138.94 (12)	Nd—O1W—H1B	121 (3)
O2—Nd—O5ⁱⁱ	143.69 (13)	H1A—O1W—H1B	108 (3)
O8—Nd—O5ⁱⁱ	74.54 (12)	C8—N1—H1C	120.0
O4—Nd—O5ⁱⁱ	111.83 (10)	C8—N1—H1D	120.0
O6ⁱ—Nd—O5ⁱⁱ	114.43 (12)	H1C—N1—H1D	120.0
O9ⁱⁱⁱ—Nd—O5ⁱⁱ	73.02 (13)	C8—N2—H2A	120.0
O1W—Nd—O5ⁱⁱ	84.95 (13)	C8—N2—H2B	120.0
O2—Nd—O1	62.10 (12)	H2A—N2—H2B	120.0
O8—Nd—O1	128.18 (11)	C8—N3—H3C	120.0
O4—Nd—O1	65.04 (10)	C8—N3—H3D	120.0
O6ⁱ—Nd—O1	66.60 (11)	H3C—N3—H3D	120.0
O9ⁱⁱⁱ—Nd—O1	124.78 (12)	O1—C1—C3	107.0 (4)
O1W—Nd—O1	69.36 (12)	O1—C1—C5	110.9 (4)
O5ⁱⁱ—Nd—O1	154.08 (12)	C3—C1—C5	109.1 (4)
O2—Nd—O4ⁱⁱ	134.82 (11)	O1—C1—C2	109.5 (4)
O8—Nd—O4ⁱⁱ	116.37 (11)	C3—C1—C2	110.3 (4)
O4—Nd—O4ⁱⁱ	64.44 (13)	C5—C1—C2	110.0 (4)
O6ⁱ—Nd—O4ⁱⁱ	147.12 (13)	O3—C2—O2	123.6 (5)
O9ⁱⁱⁱ—Nd—O4ⁱⁱ	70.33 (11)	O3—C2—C1	118.3 (5)
O1W—Nd—O4ⁱⁱ	68.98 (12)	O2—C2—C1	118.1 (5)
O5ⁱⁱ—Nd—O4ⁱⁱ	49.72 (10)	C4—C3—C1	116.3 (4)
O1—Nd—O4ⁱⁱ	114.22 (10)	C4—C3—H3A	108.2
O2—Nd—O7ⁱ	119.07 (11)	C1—C3—H3A	108.2
O8—Nd—O7ⁱ	69.27 (11)	C4—C3—H3B	108.2
O4—Nd—O7ⁱ	159.32 (12)	C1—C3—H3B	108.2
O6ⁱ—Nd—O7ⁱ	48.99 (11)	H3A—C3—H3B	107.4
O9ⁱⁱⁱ—Nd—O7ⁱ	124.91 (11)	O5—C4—O4	120.5 (4)
O1W—Nd—O7ⁱ	72.08 (12)	O5—C4—C3	118.8 (5)
O5ⁱⁱ—Nd—O7ⁱ	65.82 (10)	O4—C4—C3	120.7 (4)
O1—Nd—O7ⁱ	107.45 (10)	O5—C4—Ndⁱⁱ	59.6 (3)
O4ⁱⁱ—Nd—O7ⁱ	105.20 (10)	O4—C4—Ndⁱⁱ	61.6 (2)
O2—Nd—C4ⁱⁱ	144.15 (13)	C3—C4—Ndⁱⁱ	169.4 (4)
O8—Nd—C4ⁱⁱ	94.10 (13)	C6—C5—C1	115.3 (4)
O4—Nd—C4ⁱⁱ	87.76 (13)	C6—C5—H5A	108.4
O6ⁱ—Nd—C4ⁱⁱ	135.08 (14)	C1—C5—H5A	108.4
O9ⁱⁱⁱ—Nd—C4ⁱⁱ	67.42 (14)	C6—C5—H5B	108.4
O1W—Nd—C4ⁱⁱ	78.06 (14)	C1—C5—H5B	108.4
O5ⁱⁱ—Nd—C4ⁱⁱ	24.63 (12)	H5A—C5—H5B	107.5
O1—Nd—C4ⁱⁱ	137.71 (13)	O7—C6—O6	120.7 (4)
O4ⁱⁱ—Nd—C4ⁱⁱ	25.30 (12)	O7—C6—C5	121.3 (5)
O7ⁱ—Nd—C4ⁱⁱ	86.47 (12)	O6—C6—C5	117.9 (5)
O2—Nd—C6ⁱ	96.48 (13)	O7—C6—Ndⁱ	66.9 (3)
O8—Nd—C6ⁱ	68.71 (12)	O6—C6—Ndⁱ	55.0 (2)
O4—Nd—C6ⁱ	153.03 (13)	C5—C6—Ndⁱ	164.8 (4)
O6ⁱ—Nd—C6ⁱ	24.55 (13)	O8—C7—O9	125.6 (4)
O9ⁱⁱⁱ—Nd—C6ⁱ	133.91 (13)	O8—C7—C7ⁱⁱⁱ	118.6 (6)
O1W—Nd—C6ⁱ	78.57 (13)	O9—C7—C7ⁱⁱⁱ	115.8 (5)
O5ⁱⁱ—Nd—C6ⁱ	89.88 (13)	N1—C8—N3	120.9 (6)
O1—Nd—C6ⁱ	88.38 (12)	N1—C8—N2	119.9 (7)
O4ⁱⁱ—Nd—C6ⁱ	128.66 (13)	N3—C8—N2	119.2 (7)
O7ⁱ—Nd—C6ⁱ	24.74 (12)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O6	0.82 (2)	1.85 (3)	2.596 (5)	151 (5)
O1W—H1A···O9^iv	0.84 (2)	1.99 (2)	2.796 (5)	162 (4)
N1—H1C···O5^v	0.86	2.05	2.893 (7)	166
N1—H1D···O3	0.86	2.21	2.993 (7)	151
N2—H2B···O2W^vi	0.86	2.16	2.995 (8)	164
N3—H3C···O7^vii	0.86	2.14	2.964 (7)	161

Symmetry codes: (iv) x+1, y, z; (v) x−1, y, z; (vi) −x+1, −y+1, −z; (vii) x−1, y+1, z.

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