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The title compound, [Nd(C6H3N2O5)3(H2O)3], has a nine-coordinated system with a slightly distorted tricapped trigonal prismatic coordination geometry. The NdIII ion is coordinated to three H2O and by three bidentate 2,6-di­nitro­phenolate ligands. The Nd-O bond distances are in the range 2.311 (3)-2.730 (3) Å. The Nd-O distances from the nitro groups are 0.2-0.3 Å longer than those from the water mol­ecules and the phenolate groups. The coordinated NO2 groups are almost coplanar with the benzene rings. The dihedral angles are in the range 6.72 (18)-26.65 (11)° for the coordinated NO2 groups and 40.3 (2)-67 (1)° for the uncoordinated NO2 groups.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802008267/ac6003sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802008267/ac6003Isup2.hkl
Contains datablock I

CCDC reference: 189299

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.034
  • wR factor = 0.077
  • Data-to-parameter ratio = 13.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
PLAT_707 Alert B D...A Calc 3.072(5), Rep 3.084(4), Dev. 2.40 Sigma OW4 -O11 1.555 2.655
Yellow Alert Alert Level C:
PLAT_213 Alert C Atom O10 has ADP max/min Ratio ........... 3.30 prolate PLAT_707 Alert C D...A Calc 2.973(4), Rep 2.979(5), Dev. 1.50 Sigma OW4 -O6 1.555 2.655
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
2 Alert Level C = Please check

Computing details top

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Nd(C6H3N2O5)3(H2O)3]Z = 2
Mr = 747.6F(000) = 738
Triclinic, P1Dx = 1.972 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.6451 (5) ÅCell parameters from 51 reflections
b = 11.8493 (7) Åθ = 4.7–12.6°
c = 13.9227 (11) ŵ = 2.16 mm1
α = 73.800 (5)°T = 293 K
β = 74.710 (5)°Cubic, yellow
γ = 69.236 (5)°0.40 × 0.30 × 0.20 mm
V = 1258.88 (14) Å3
Data collection top
Bruker P4
diffractometer
Rint = 0.026
2θ/ω scansθmax = 27.5°, θmin = 1.9°
Absorption correction: ψ scan
(North et al., 1968)
h = 111
Tmin = 0.469, Tmax = 0.649k = 1415
6904 measured reflectionsl = 1718
5757 independent reflections3 standard reflections every 97 reflections
4661 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.034 w = 1/[σ2(Fo2) + (0.0273P)2 + 0.4061P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.077(Δ/σ)max < 0.001
S = 1.06Δρmax = 1.61 e Å3
5757 reflectionsΔρmin = 0.78 e Å3
424 parameters
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Nd0.47885 (3)0.24023 (2)0.029077 (16)0.02773 (7)
OW20.4347 (5)0.4537 (3)0.0754 (2)0.0405 (7)
OW30.7371 (4)0.2741 (4)0.0358 (3)0.0480 (9)
OW40.6747 (4)0.0345 (3)0.0052 (2)0.0510 (8)
O10.3800 (3)0.3691 (3)0.1497 (2)0.0343 (6)
C10.2710 (5)0.3515 (4)0.2309 (3)0.0319 (9)
C20.1044 (5)0.3538 (4)0.2314 (3)0.0358 (9)
C30.0104 (6)0.3318 (4)0.3198 (4)0.0463 (11)
H30.11880.33750.31590.056*
C40.0360 (7)0.3016 (5)0.4130 (4)0.0552 (13)
H40.03980.28490.47230.066*
C50.1946 (7)0.2962 (4)0.4182 (3)0.0510 (13)
H50.22740.27370.48110.061*
C60.3055 (6)0.3239 (4)0.3308 (3)0.0378 (10)
N10.0479 (5)0.3836 (3)0.1359 (3)0.0388 (8)
O20.1506 (4)0.3618 (3)0.0567 (2)0.0430 (7)
O30.1033 (4)0.4290 (3)0.1356 (3)0.0590 (9)
N20.4708 (5)0.3215 (4)0.3412 (3)0.0467 (10)
O40.5332 (5)0.3987 (4)0.2870 (3)0.0799 (13)
O50.5370 (6)0.2406 (5)0.4056 (3)0.1046 (18)
O60.3291 (4)0.1088 (3)0.1382 (2)0.0404 (7)
C70.2990 (5)0.0514 (4)0.2307 (3)0.0319 (9)
C80.4084 (5)0.0100 (4)0.3022 (3)0.0377 (10)
C90.3683 (7)0.0533 (4)0.4008 (3)0.0482 (12)
H90.44380.07820.44490.058*
C100.2180 (7)0.0797 (5)0.4339 (4)0.0580 (14)
H100.19130.12190.50010.07*
C110.1073 (7)0.0427 (5)0.3676 (4)0.0557 (13)
H110.00590.0610.38840.067*
C120.1475 (6)0.0208 (4)0.2716 (3)0.0419 (10)
N30.5686 (5)0.0335 (4)0.2745 (3)0.0468 (10)
O70.5981 (4)0.1122 (3)0.1981 (2)0.0517 (9)
O80.6747 (5)0.0260 (4)0.3281 (3)0.0890 (15)
N40.0234 (6)0.0633 (6)0.2048 (4)0.0619 (13)
O90.0352 (15)0.043 (3)0.1348 (11)0.111 (11)0.47 (3)
O9A0.0115 (17)0.0289 (12)0.1849 (18)0.079 (6)0.53 (3)
O100.111 (2)0.1584 (19)0.238 (3)0.102 (11)0.43 (3)
O10A0.024 (3)0.1580 (13)0.1639 (15)0.081 (7)0.57 (3)
O110.3805 (4)0.2183 (3)0.1017 (2)0.0400 (7)
C130.3669 (5)0.2753 (4)0.1939 (3)0.0311 (9)
C140.4958 (6)0.3123 (4)0.2698 (3)0.0370 (10)
C150.4717 (7)0.3716 (4)0.3694 (3)0.0476 (12)
H150.56020.39240.41740.057*
C160.3198 (7)0.3992 (5)0.3970 (3)0.0534 (13)
H160.30540.43740.46350.064*
C170.1866 (7)0.3696 (4)0.3242 (4)0.0495 (12)
H170.08090.39140.34080.059*
C180.2132 (6)0.3085 (4)0.2287 (3)0.0357 (9)
N50.6578 (5)0.2921 (4)0.2459 (3)0.0466 (10)
O120.6827 (4)0.2511 (3)0.1579 (2)0.0503 (8)
O130.7696 (5)0.3176 (4)0.3162 (3)0.0746 (12)
N60.0700 (5)0.2838 (4)0.1538 (3)0.0413 (9)
O140.0842 (5)0.1831 (3)0.0985 (3)0.0674 (11)
O150.0617 (4)0.3680 (3)0.1469 (3)0.0614 (10)
H180.343 (10)0.504 (7)0.081 (6)0.14 (4)*
H190.508 (9)0.499 (7)0.109 (5)0.12 (3)*
H200.798 (7)0.227 (5)0.078 (4)0.07 (2)*
H210.813 (9)0.267 (7)0.013 (5)0.11 (3)*
H220.67310.00700.03600.109 (15)*
H230.65940.01300.07060.107 (14)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd0.02648 (11)0.03081 (12)0.02714 (11)0.01243 (8)0.00729 (8)0.00079 (8)
OW20.045 (2)0.0330 (16)0.0449 (18)0.0194 (16)0.0144 (16)0.0057 (14)
OW30.0330 (19)0.067 (2)0.048 (2)0.0238 (18)0.0123 (18)0.0024 (19)
OW40.051 (2)0.0364 (17)0.057 (2)0.0049 (16)0.0094 (17)0.0076 (15)
O10.0320 (15)0.0431 (16)0.0297 (14)0.0164 (13)0.0040 (12)0.0054 (12)
C10.035 (2)0.030 (2)0.032 (2)0.0096 (18)0.0078 (18)0.0071 (17)
C20.033 (2)0.033 (2)0.039 (2)0.0121 (18)0.0058 (19)0.0019 (18)
C30.038 (3)0.044 (3)0.055 (3)0.018 (2)0.003 (2)0.012 (2)
C40.061 (3)0.062 (3)0.041 (3)0.032 (3)0.014 (2)0.013 (2)
C50.070 (4)0.054 (3)0.030 (2)0.027 (3)0.005 (2)0.003 (2)
C60.042 (3)0.040 (2)0.032 (2)0.013 (2)0.0070 (19)0.0062 (18)
N10.032 (2)0.0325 (19)0.052 (2)0.0100 (16)0.0167 (18)0.0004 (17)
O20.0417 (18)0.0497 (19)0.0366 (16)0.0141 (15)0.0126 (15)0.0019 (14)
O30.0309 (18)0.063 (2)0.077 (3)0.0092 (16)0.0204 (18)0.0010 (19)
N20.051 (2)0.057 (3)0.032 (2)0.013 (2)0.0164 (19)0.0048 (18)
O40.087 (3)0.092 (3)0.083 (3)0.059 (3)0.045 (3)0.015 (2)
O50.078 (3)0.144 (4)0.070 (3)0.039 (3)0.045 (3)0.050 (3)
O60.0413 (18)0.0511 (18)0.0295 (15)0.0247 (15)0.0120 (13)0.0095 (13)
C70.032 (2)0.029 (2)0.031 (2)0.0109 (17)0.0048 (17)0.0005 (16)
C80.035 (2)0.037 (2)0.037 (2)0.0134 (19)0.0064 (19)0.0024 (18)
C90.059 (3)0.043 (3)0.037 (2)0.017 (2)0.014 (2)0.006 (2)
C100.066 (4)0.063 (3)0.035 (2)0.033 (3)0.002 (3)0.011 (2)
C110.050 (3)0.058 (3)0.054 (3)0.031 (3)0.001 (3)0.008 (2)
C120.039 (3)0.042 (2)0.041 (2)0.017 (2)0.008 (2)0.004 (2)
N30.042 (2)0.053 (2)0.043 (2)0.0176 (19)0.0180 (19)0.0070 (19)
O70.046 (2)0.065 (2)0.0438 (18)0.0307 (17)0.0169 (16)0.0162 (16)
O80.062 (3)0.119 (4)0.076 (3)0.041 (3)0.045 (2)0.044 (3)
N40.037 (3)0.086 (4)0.061 (3)0.034 (3)0.016 (2)0.016 (3)
O90.049 (6)0.22 (3)0.047 (7)0.022 (10)0.009 (5)0.022 (11)
O9A0.061 (7)0.073 (7)0.128 (14)0.010 (5)0.031 (8)0.058 (8)
O100.033 (7)0.082 (10)0.22 (3)0.010 (6)0.049 (12)0.095 (13)
O10A0.080 (12)0.063 (7)0.117 (12)0.046 (8)0.073 (10)0.040 (7)
O110.0473 (19)0.0528 (18)0.0283 (15)0.0266 (15)0.0096 (14)0.0038 (13)
C130.037 (2)0.031 (2)0.029 (2)0.0118 (18)0.0070 (18)0.0086 (16)
C140.044 (3)0.038 (2)0.033 (2)0.015 (2)0.0059 (19)0.0107 (18)
C150.061 (3)0.049 (3)0.032 (2)0.024 (2)0.000 (2)0.006 (2)
C160.074 (4)0.058 (3)0.033 (2)0.029 (3)0.020 (3)0.003 (2)
C170.058 (3)0.049 (3)0.047 (3)0.018 (2)0.020 (2)0.004 (2)
C180.042 (2)0.037 (2)0.034 (2)0.017 (2)0.0096 (19)0.0058 (18)
N50.043 (2)0.050 (2)0.048 (2)0.020 (2)0.0010 (19)0.0124 (19)
O120.0361 (18)0.067 (2)0.0467 (19)0.0181 (16)0.0071 (15)0.0076 (17)
O130.053 (2)0.116 (4)0.058 (2)0.048 (2)0.0115 (19)0.012 (2)
N60.037 (2)0.043 (2)0.048 (2)0.0171 (18)0.0138 (18)0.0036 (18)
O140.052 (2)0.050 (2)0.086 (3)0.0230 (18)0.017 (2)0.022 (2)
O150.040 (2)0.050 (2)0.088 (3)0.0151 (17)0.008 (2)0.006 (2)
Geometric parameters (Å, º) top
Nd—O112.311 (3)C8—C91.388 (6)
Nd—O62.341 (3)C8—N31.442 (6)
Nd—O12.372 (3)C9—C101.375 (7)
Nd—OW32.433 (3)C9—H90.93
Nd—OW42.480 (3)C10—C111.380 (7)
Nd—OW22.493 (3)C10—H100.93
Nd—O72.661 (3)C11—C121.361 (6)
Nd—O22.667 (3)C11—H110.93
Nd—O122.730 (3)C12—N41.467 (6)
OW2—H180.82 (8)N3—O81.226 (5)
OW2—H190.93 (8)N3—O71.240 (5)
OW3—H200.84 (6)N4—O91.036 (15)
OW3—H210.81 (7)N4—O10A1.091 (11)
OW4—H220.865N4—O9A1.345 (12)
OW4—H230.937N4—O101.383 (14)
O1—C11.287 (5)O9—O9A1.072 (19)
C1—C61.424 (5)O9—O10A1.40 (4)
C1—C21.429 (6)O10—O10A1.11 (2)
C2—C31.388 (6)O11—C131.287 (5)
C2—N11.446 (5)C13—C141.420 (6)
C3—C41.375 (7)C13—C181.420 (6)
C3—H30.93C14—C151.401 (6)
C4—C51.370 (7)C14—N51.447 (6)
C4—H40.93C15—C161.367 (7)
C5—C61.376 (6)C15—H150.93
C5—H50.93C16—C171.396 (7)
C6—N21.463 (6)C16—H160.93
N1—O31.226 (4)C17—C181.361 (6)
N1—O21.245 (4)C17—H170.93
N2—O41.203 (5)C18—N61.453 (5)
N2—O51.205 (5)N5—O121.232 (5)
O6—C71.284 (4)N5—O131.236 (5)
C7—C121.414 (6)N6—O141.211 (5)
C7—C81.422 (6)N6—O151.222 (5)
O11—Nd—O686.95 (10)O3—N1—O2121.3 (4)
O11—Nd—O1136.42 (10)O3—N1—C2118.1 (4)
O6—Nd—O189.46 (10)O2—N1—C2120.6 (3)
O11—Nd—OW3132.53 (12)N1—O2—Nd130.5 (2)
O6—Nd—OW3131.80 (12)O4—N2—O5123.4 (5)
O1—Nd—OW378.57 (12)O4—N2—C6119.7 (4)
O11—Nd—OW480.95 (11)O5—N2—C6116.9 (4)
O6—Nd—OW478.21 (11)C7—O6—Nd143.6 (3)
O1—Nd—OW4140.36 (10)O6—C7—C12121.5 (4)
OW3—Nd—OW482.11 (12)O6—C7—C8126.0 (4)
O11—Nd—OW280.82 (11)C12—C7—C8112.4 (4)
O6—Nd—OW2141.34 (12)C9—C8—C7122.9 (4)
O1—Nd—OW275.33 (10)C9—C8—N3116.6 (4)
OW3—Nd—OW280.40 (13)C7—C8—N3120.5 (4)
OW4—Nd—OW2134.62 (12)C10—C9—C8120.6 (5)
O11—Nd—O7141.73 (11)C10—C9—H9119.7
O6—Nd—O764.57 (10)C8—C9—H9119.7
O1—Nd—O771.63 (10)C9—C10—C11119.1 (4)
OW3—Nd—O767.34 (12)C9—C10—H10120.4
OW4—Nd—O769.04 (11)C11—C10—H10120.4
OW2—Nd—O7137.35 (11)C12—C11—C10119.5 (5)
O11—Nd—O274.18 (10)C12—C11—H11120.3
O6—Nd—O270.41 (10)C10—C11—H11120.3
O1—Nd—O263.80 (9)C11—C12—C7125.4 (4)
OW3—Nd—O2137.03 (11)C11—C12—N4117.9 (4)
OW4—Nd—O2140.51 (11)C7—C12—N4116.6 (4)
OW2—Nd—O270.99 (11)O8—N3—O7120.9 (4)
O7—Nd—O2115.25 (10)O8—N3—C8118.5 (4)
O11—Nd—O1262.96 (10)O7—N3—C8120.6 (4)
O6—Nd—O12137.18 (10)N3—O7—Nd139.8 (3)
O1—Nd—O12133.36 (10)O10A—N4—O9A120.5 (10)
OW3—Nd—O1269.57 (12)O9—N4—O10120.3 (15)
OW4—Nd—O1268.03 (11)O9A—N4—O10117.5 (9)
OW2—Nd—O1266.65 (11)O9—N4—C12129.2 (10)
O7—Nd—O12121.84 (10)O10A—N4—C12125.3 (7)
O2—Nd—O12122.88 (9)O9A—N4—C12113.6 (7)
Nd—OW2—H18125 (6)O10—N4—C12109.4 (10)
Nd—OW2—H19132 (4)C13—O11—Nd136.7 (3)
H18—OW2—H19103 (6)O11—C13—C14125.8 (4)
Nd—OW3—H20121 (4)O11—C13—C18121.0 (4)
Nd—OW3—H21118 (5)C14—C13—C18113.2 (4)
H20—OW3—H2194 (6)C15—C14—C13122.2 (4)
Nd—OW4—H22126.5C15—C14—N5117.2 (4)
Nd—OW4—H23102.0C13—C14—N5120.6 (4)
H22—OW4—H23106.2C16—C15—C14120.9 (5)
C1—O1—Nd122.7 (2)C16—C15—H15119.5
O1—C1—C6123.3 (4)C14—C15—H15119.5
O1—C1—C2124.3 (4)C15—C16—C17119.3 (4)
C6—C1—C2112.4 (4)C15—C16—H16120.4
C3—C2—C1123.5 (4)C17—C16—H16120.4
C3—C2—N1117.1 (4)C18—C17—C16119.2 (5)
C1—C2—N1119.3 (4)C18—C17—H17120.4
C4—C3—C2120.0 (5)C16—C17—H17120.4
C4—C3—H3120C17—C18—C13125.2 (4)
C2—C3—H3120C17—C18—N6117.6 (4)
C5—C4—C3119.6 (5)C13—C18—N6117.0 (4)
C5—C4—H4120.2O12—N5—O13121.2 (4)
C3—C4—H4120.2O12—N5—C14120.7 (4)
C4—C5—C6120.3 (5)O13—N5—C14118.0 (4)
C4—C5—H5119.9N5—O12—Nd134.3 (3)
C6—C5—H5119.9O14—N6—O15121.7 (4)
C5—C6—C1124.0 (4)O14—N6—C18120.1 (4)
C5—C6—N2117.9 (4)O15—N6—C18118.1 (4)
C1—C6—N2118.1 (4)
O11—Nd—O1—C178.8 (3)C9—C8—N3—O816.8 (7)
O6—Nd—O1—C16.2 (3)C7—C8—N3—O8163.6 (5)
OW3—Nd—O1—C1139.2 (3)C9—C8—N3—O7163.3 (4)
OW4—Nd—O1—C176.8 (3)C7—C8—N3—O716.3 (7)
OW2—Nd—O1—C1137.9 (3)O8—N3—O7—Nd163.5 (4)
O7—Nd—O1—C169.5 (3)C8—N3—O7—Nd16.4 (7)
O2—Nd—O1—C162.2 (3)O11—Nd—O7—N344.1 (6)
O12—Nd—O1—C1173.7 (3)O6—Nd—O7—N31.7 (5)
Nd—O1—C1—C6117.5 (4)O1—Nd—O7—N3100.2 (5)
Nd—O1—C1—C260.6 (5)OW3—Nd—O7—N3174.9 (5)
O1—C1—C2—C3178.4 (4)OW4—Nd—O7—N384.8 (5)
C6—C1—C2—C30.1 (6)OW2—Nd—O7—N3141.2 (5)
O1—C1—C2—N13.3 (6)O2—Nd—O7—N352.3 (5)
C6—C1—C2—N1178.4 (4)O12—Nd—O7—N3129.6 (5)
C1—C2—C3—C42.4 (7)C11—C12—N4—O9121 (3)
N1—C2—C3—C4179.3 (4)C7—C12—N4—O960 (3)
C2—C3—C4—C51.5 (7)C11—C12—N4—O10A126.9 (18)
C3—C4—C5—C61.7 (8)C7—C12—N4—O10A52.1 (19)
C4—C5—C6—C14.2 (7)C11—C12—N4—O9A62.5 (12)
C4—C5—C6—N2177.6 (5)C7—C12—N4—O9A118.5 (12)
O1—C1—C6—C5175.1 (4)C11—C12—N4—O1071.0 (17)
C2—C1—C6—C53.2 (6)C7—C12—N4—O10108.0 (16)
O1—C1—C6—N23.1 (6)C12—N4—O9—O10A130.3 (19)
C2—C1—C6—N2178.6 (4)C12—N4—O10A—O9133.5 (16)
C3—C2—N1—O324.8 (6)O6—Nd—O11—C13163.1 (4)
C1—C2—N1—O3153.6 (4)O1—Nd—O11—C1377.1 (4)
C3—C2—N1—O2154.2 (4)OW3—Nd—O11—C1347.9 (5)
C1—C2—N1—O227.4 (6)OW4—Nd—O11—C13118.4 (4)
O3—N1—O2—Nd171.3 (3)OW2—Nd—O11—C1319.9 (4)
C2—N1—O2—Nd7.6 (5)O7—Nd—O11—C13156.5 (4)
O11—Nd—O2—N1152.0 (4)O2—Nd—O11—C1392.6 (4)
O6—Nd—O2—N159.6 (3)O12—Nd—O11—C1348.5 (4)
O1—Nd—O2—N139.9 (3)Nd—O11—C13—C1448.5 (6)
OW3—Nd—O2—N171.4 (4)Nd—O11—C13—C18130.9 (4)
OW4—Nd—O2—N198.9 (4)O11—C13—C14—C15178.5 (4)
OW2—Nd—O2—N1122.5 (3)C18—C13—C14—C152.1 (6)
O7—Nd—O2—N111.8 (4)O11—C13—C14—N52.9 (6)
O12—Nd—O2—N1166.3 (3)C18—C13—C14—N5176.5 (4)
C5—C6—N2—O4140.6 (5)C13—C14—C15—C161.7 (7)
C1—C6—N2—O441.1 (6)N5—C14—C15—C16177.0 (4)
C5—C6—N2—O539.0 (7)C14—C15—C16—C171.1 (7)
C1—C6—N2—O5139.4 (5)C15—C16—C17—C183.2 (7)
O11—Nd—O6—C7175.5 (5)C16—C17—C18—C132.7 (7)
O1—Nd—O6—C748.0 (5)C16—C17—C18—N6177.5 (4)
OW3—Nd—O6—C726.1 (5)O11—C13—C18—C17179.3 (4)
OW4—Nd—O6—C794.1 (5)C14—C13—C18—C170.1 (6)
OW2—Nd—O6—C7113.3 (5)O11—C13—C18—N64.6 (6)
O7—Nd—O6—C721.9 (4)C14—C13—C18—N6174.9 (3)
O2—Nd—O6—C7110.2 (5)C15—C14—N5—O12173.2 (4)
O12—Nd—O6—C7132.1 (4)C13—C14—N5—O125.5 (6)
Nd—O6—C7—C12153.7 (4)C15—C14—N5—O136.5 (6)
Nd—O6—C7—C827.3 (7)C13—C14—N5—O13174.8 (4)
O6—C7—C8—C9179.0 (4)O13—N5—O12—Nd159.1 (3)
C12—C7—C8—C90.1 (6)C14—N5—O12—Nd20.6 (6)
O6—C7—C8—N31.4 (7)O11—Nd—O12—N535.5 (4)
C12—C7—C8—N3179.5 (4)O6—Nd—O12—N585.8 (4)
C7—C8—C9—C100.3 (7)O1—Nd—O12—N594.1 (4)
N3—C8—C9—C10179.9 (5)OW3—Nd—O12—N5144.1 (4)
C8—C9—C10—C110.2 (8)OW4—Nd—O12—N5126.4 (4)
C9—C10—C11—C121.1 (8)OW2—Nd—O12—N556.0 (4)
C10—C11—C12—C71.6 (8)O7—Nd—O12—N5171.6 (4)
C10—C11—C12—N4177.3 (5)O2—Nd—O12—N510.5 (4)
O6—C7—C12—C11178.1 (5)C17—C18—N6—O14135.2 (5)
C8—C7—C12—C111.0 (7)C13—C18—N6—O1449.7 (6)
O6—C7—C12—N43.0 (7)C17—C18—N6—O1546.8 (6)
C8—C7—C12—N4177.9 (4)C13—C18—N6—O15128.4 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
OW2—H18···O3i0.82 (8)2.19 (8)2.939 (5)152 (7)
OW2—H19···O1ii0.93 (8)2.00 (8)2.889 (4)161 (6)
OW2—H19···O4ii0.93 (8)2.49 (7)2.976 (5)113 (5)
OW3—H20···O10iii0.84 (6)2.39 (7)3.17 (3)155 (5)
OW3—H20···O9iii0.84 (6)2.51 (6)3.28 (2)154 (5)
OW3—H21···O15iii0.81 (7)2.17 (7)2.862 (5)144 (7)
OW3—H21···O14iii0.81 (7)2.33 (7)3.088 (5)156 (7)
OW3—H21···N6iii0.81 (7)2.57 (7)3.365 (5)166 (7)
OW4—H22···O6iv0.8652.115 (3)2.979 (5)179.0 (2)
OW4—H23···O14iv0.9372.445 (4)2.908 (5)110.5 (2)
OW4—H23···O11iv0.9372.483 (3)3.084 (4)122.0 (2)
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z; (iii) x+1, y, z; (iv) x+1, y, z.
 

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