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In the title complex, [La(NO3)3(C9H7N7)2(H2O)2]·H2O, the LaIII atom is ten-coordinated by two N atoms of two monodentate 2,6-bis­(1,2,4-triazol­yl)pyridine ligands, six O atoms from three bidentate nitrate ligands, and two water mol­ecules. In the crystal structure, a two-dimensional network is formed via O—H...O and O—H...N hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054031/lh2270sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054031/lh2270Isup2.hkl
Contains datablock I

CCDC reference: 633922

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.032
  • wR factor = 0.069
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O31 - N3 .. 5.19 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) La1 - O31 .. 6.27 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) La1 - O32 .. 7.75 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) La1 - O41 .. 6.71 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) La1 - O42 .. 6.61 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) La1 - O51 .. 5.80 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) La1 - O52 .. 7.32 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O42 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for La1 PLAT432_ALERT_2_C Short Inter X...Y Contact C16 .. C18 .. 3.17 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C18 .. C21 .. 3.19 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.

Diaquabis[2,6-bis(1,2,4-triazol-2-yl)pyridine-κN4]trinatratolathanum(III) monohydrate top
Crystal data top
[La(NO3)3(C9H7N7)(H2O)2]·H2OF(000) = 1600
Mr = 805.42Dx = 1.828 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2915 reflections
a = 8.9000 (5) Åθ = 2.3–21.9°
b = 13.9649 (8) ŵ = 1.55 mm1
c = 23.6361 (13) ÅT = 273 K
β = 95.111 (1)°Rod, colorless
V = 2926.0 (3) Å30.25 × 0.08 × 0.08 mm
Z = 4
Data collection top
Bruker SMART CCD
diffractometer
5721 independent reflections
Radiation source: fine-focus sealed tube4382 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
φ and ω scansθmax = 26.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 1010
Tmin = 0.862, Tmax = 0.883k = 1417
16236 measured reflectionsl = 2927
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.069H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0235P)2]
where P = (Fo2 + 2Fc2)/3
5721 reflections(Δ/σ)max = 0.001
451 parametersΔρmax = 0.48 e Å3
6 restraintsΔρmin = 0.42 e Å3
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
xyzUiso*/Ueq
La10.48221 (2)0.439689 (13)0.215123 (7)0.02732 (7)
O110.7635 (3)0.43097 (18)0.22149 (10)0.0421 (6)
H1110.816 (4)0.437 (2)0.1883 (11)0.051*
H1120.833 (3)0.434 (2)0.2543 (11)0.051*
O120.5988 (3)0.58766 (17)0.26114 (11)0.0421 (6)
H1210.698 (3)0.608 (3)0.2527 (14)0.051*
H1220.545 (4)0.6410 (19)0.2756 (13)0.051*
N110.5619 (3)0.3796 (2)0.32322 (10)0.0334 (7)
C110.5409 (4)0.4378 (3)0.36770 (14)0.0396 (9)
H110.47770.49090.36430.048*
N120.6159 (4)0.4139 (2)0.41594 (11)0.0409 (8)
N130.6896 (3)0.33305 (19)0.40120 (10)0.0305 (6)
C120.6562 (4)0.3143 (2)0.34617 (13)0.0323 (8)
H120.69370.26280.32680.039*
C130.7904 (4)0.2860 (2)0.44238 (13)0.0320 (8)
C140.8024 (4)0.3156 (3)0.49823 (14)0.0401 (9)
H140.74360.36520.51040.048*
C150.9053 (4)0.2683 (3)0.53516 (14)0.0424 (9)
H150.91820.28680.57310.051*
C160.9891 (4)0.1938 (3)0.51647 (13)0.0377 (9)
H161.05970.16140.54070.045*
C170.9626 (4)0.1698 (2)0.45969 (13)0.0317 (8)
N140.8672 (3)0.21381 (19)0.42205 (10)0.0308 (6)
N151.0394 (3)0.0911 (2)0.43706 (11)0.0331 (7)
N161.1511 (3)0.0419 (2)0.46844 (12)0.0378 (7)
C181.1884 (4)0.0223 (3)0.43181 (15)0.0388 (9)
H181.26390.06720.44100.047*
N171.1112 (3)0.0197 (2)0.38003 (12)0.0420 (7)
C191.0178 (4)0.0528 (3)0.38474 (15)0.0416 (9)
H190.94740.07430.35610.050*
N210.5062 (3)0.55016 (19)0.12449 (11)0.0337 (7)
C210.5899 (4)0.6274 (2)0.12001 (13)0.0313 (8)
H210.65620.65250.14890.038*
N220.4610 (3)0.6099 (2)0.03626 (11)0.0391 (7)
N230.5651 (3)0.66392 (18)0.06768 (10)0.0293 (6)
C220.4286 (4)0.5433 (2)0.07200 (14)0.0370 (9)
H220.35860.49520.06260.044*
C230.6346 (4)0.7453 (2)0.04468 (13)0.0294 (7)
C240.5990 (4)0.7716 (3)0.01121 (14)0.0413 (9)
H240.53040.73710.03520.050*
C250.6705 (4)0.8516 (3)0.02937 (14)0.0488 (11)
H250.65010.87230.06670.059*
C260.7717 (4)0.9014 (3)0.00677 (14)0.0419 (9)
H260.82070.95550.00530.050*
C270.7978 (4)0.8680 (2)0.06140 (13)0.0318 (8)
N240.7312 (3)0.79052 (19)0.08128 (11)0.0316 (7)
N250.9011 (3)0.91252 (19)0.10199 (11)0.0341 (7)
N260.9680 (4)0.9976 (2)0.09036 (12)0.0511 (9)
C280.9533 (4)0.8830 (3)0.15370 (14)0.0408 (9)
H280.92390.82690.17080.049*
N271.0524 (3)0.9446 (2)0.17710 (12)0.0446 (8)
C291.0557 (5)1.0131 (3)0.13659 (16)0.0515 (11)
H291.11621.06730.14140.062*
N30.5781 (3)0.2569 (2)0.15465 (12)0.0394 (7)
O310.5316 (3)0.25730 (17)0.20471 (10)0.0450 (7)
O330.6043 (3)0.18208 (19)0.13131 (11)0.0602 (8)
O320.5896 (3)0.33693 (17)0.13168 (9)0.0458 (7)
N40.2023 (4)0.3304 (2)0.16753 (14)0.0488 (8)
O410.2327 (3)0.34197 (18)0.22085 (10)0.0497 (7)
O430.1087 (4)0.2714 (2)0.15057 (12)0.0874 (12)
O420.2738 (3)0.3797 (2)0.13519 (10)0.0552 (8)
N50.2355 (3)0.5683 (2)0.25650 (14)0.0448 (8)
O510.3046 (3)0.50827 (19)0.28848 (10)0.0446 (6)
O520.2748 (3)0.57463 (18)0.20626 (11)0.0502 (7)
O530.1365 (3)0.6192 (2)0.27271 (13)0.0761 (10)
O30.8499 (3)0.6753 (2)0.22585 (11)0.0485 (7)
H310.951 (3)0.655 (3)0.2364 (15)0.058*
H320.846 (4)0.7339 (17)0.2452 (14)0.058*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
La10.03155 (12)0.02570 (11)0.02365 (10)0.00348 (9)0.00330 (7)0.00242 (9)
O110.0345 (15)0.0587 (18)0.0326 (13)0.0001 (13)0.0000 (11)0.0001 (13)
O120.0396 (16)0.0325 (15)0.0546 (16)0.0034 (12)0.0066 (13)0.0119 (12)
N110.0380 (18)0.0375 (18)0.0238 (14)0.0019 (14)0.0015 (12)0.0041 (13)
C110.044 (2)0.040 (2)0.0333 (19)0.0125 (18)0.0057 (16)0.0019 (18)
N120.050 (2)0.0368 (18)0.0344 (16)0.0122 (15)0.0040 (14)0.0012 (13)
N130.0352 (17)0.0302 (16)0.0250 (14)0.0043 (13)0.0030 (12)0.0034 (12)
C120.037 (2)0.033 (2)0.0262 (17)0.0023 (16)0.0020 (15)0.0006 (15)
C130.035 (2)0.030 (2)0.0298 (18)0.0015 (15)0.0034 (15)0.0080 (15)
C140.046 (2)0.039 (2)0.0352 (19)0.0032 (18)0.0014 (17)0.0026 (17)
C150.057 (3)0.044 (2)0.0245 (18)0.0010 (19)0.0068 (17)0.0002 (17)
C160.045 (2)0.037 (2)0.0299 (18)0.0028 (17)0.0047 (16)0.0057 (16)
C170.029 (2)0.034 (2)0.0310 (18)0.0017 (15)0.0001 (15)0.0002 (15)
N140.0332 (16)0.0295 (16)0.0293 (14)0.0001 (13)0.0006 (12)0.0037 (12)
N150.0323 (17)0.0347 (17)0.0317 (15)0.0015 (13)0.0004 (13)0.0015 (13)
N160.0373 (18)0.0372 (18)0.0380 (16)0.0075 (14)0.0014 (13)0.0063 (14)
C180.032 (2)0.038 (2)0.046 (2)0.0041 (17)0.0074 (17)0.0074 (18)
N170.0420 (19)0.0450 (19)0.0388 (17)0.0068 (16)0.0020 (15)0.0012 (15)
C190.038 (2)0.050 (2)0.0351 (19)0.0058 (19)0.0033 (16)0.0043 (18)
N210.0415 (18)0.0301 (17)0.0290 (14)0.0018 (13)0.0016 (13)0.0034 (13)
C210.037 (2)0.0293 (19)0.0271 (17)0.0036 (16)0.0001 (15)0.0009 (15)
N220.0424 (19)0.0415 (18)0.0317 (15)0.0085 (15)0.0065 (14)0.0036 (14)
N230.0346 (17)0.0274 (16)0.0254 (14)0.0024 (12)0.0006 (12)0.0041 (12)
C220.041 (2)0.032 (2)0.0359 (19)0.0076 (16)0.0042 (16)0.0035 (16)
C230.034 (2)0.0252 (18)0.0294 (17)0.0022 (15)0.0032 (15)0.0060 (14)
C240.053 (2)0.040 (2)0.0295 (18)0.0105 (18)0.0081 (17)0.0082 (16)
C250.066 (3)0.049 (3)0.0289 (19)0.013 (2)0.0087 (19)0.0132 (18)
C260.056 (3)0.032 (2)0.038 (2)0.0124 (18)0.0010 (18)0.0096 (17)
C270.032 (2)0.0312 (19)0.0323 (18)0.0038 (15)0.0018 (15)0.0008 (15)
N240.0336 (17)0.0297 (17)0.0309 (15)0.0023 (13)0.0004 (13)0.0004 (12)
N250.0401 (18)0.0299 (17)0.0318 (15)0.0048 (13)0.0002 (13)0.0014 (12)
N260.067 (2)0.043 (2)0.0414 (18)0.0200 (17)0.0062 (17)0.0051 (16)
C280.041 (2)0.045 (2)0.0356 (19)0.0014 (18)0.0005 (17)0.0096 (18)
N270.0422 (19)0.048 (2)0.0419 (17)0.0070 (16)0.0038 (15)0.0020 (16)
C290.058 (3)0.046 (2)0.049 (2)0.019 (2)0.004 (2)0.001 (2)
N30.0432 (19)0.0347 (19)0.0393 (18)0.0034 (15)0.0024 (15)0.0029 (15)
O310.0665 (18)0.0349 (15)0.0352 (14)0.0032 (13)0.0140 (13)0.0058 (11)
O330.088 (2)0.0376 (16)0.0532 (17)0.0121 (16)0.0011 (16)0.0117 (14)
O320.0692 (19)0.0345 (15)0.0337 (13)0.0096 (13)0.0055 (13)0.0026 (12)
N40.049 (2)0.046 (2)0.049 (2)0.0164 (17)0.0116 (17)0.0035 (17)
O410.0533 (17)0.0569 (18)0.0377 (14)0.0190 (14)0.0016 (13)0.0000 (13)
O430.100 (3)0.092 (3)0.0635 (19)0.064 (2)0.0301 (18)0.0140 (18)
O420.0595 (19)0.064 (2)0.0399 (14)0.0285 (16)0.0078 (13)0.0114 (14)
N50.0309 (18)0.051 (2)0.051 (2)0.0038 (16)0.0050 (15)0.0037 (17)
O510.0391 (15)0.0553 (17)0.0386 (13)0.0084 (13)0.0015 (12)0.0048 (13)
O520.0488 (17)0.0590 (19)0.0414 (15)0.0093 (13)0.0035 (13)0.0124 (13)
O530.051 (2)0.093 (3)0.084 (2)0.0351 (19)0.0039 (17)0.010 (2)
O30.0432 (16)0.0486 (17)0.0522 (16)0.0021 (14)0.0034 (13)0.0126 (13)
Geometric parameters (Å, º) top
La1—O112.497 (2)N17—C191.321 (4)
La1—O122.516 (2)C19—H190.9300
La1—O312.600 (2)N21—C211.320 (4)
La1—O412.620 (2)N21—C221.368 (4)
La1—O512.629 (2)C21—N231.338 (4)
La1—O522.633 (3)C21—H210.9300
La1—O422.662 (2)N22—C221.306 (4)
La1—N212.664 (3)N22—N231.362 (4)
La1—O322.683 (2)N23—C231.425 (4)
La1—N112.723 (2)C22—H220.9300
La1—N43.050 (3)C23—N241.324 (4)
La1—N53.064 (3)C23—C241.380 (4)
O11—H1110.951 (18)C24—C251.373 (5)
O11—H1120.949 (18)C24—H240.9300
O12—H1210.964 (18)C25—C261.374 (5)
O12—H1220.964 (18)C25—H250.9300
N11—C121.323 (4)C26—C271.373 (4)
N11—C111.355 (4)C26—H260.9300
C11—N121.312 (4)C27—N241.339 (4)
C11—H110.9300C27—N251.413 (4)
N12—N131.367 (4)N25—C281.334 (4)
N13—C121.334 (4)N25—N261.367 (4)
N13—C131.424 (4)N26—C291.303 (4)
C12—H120.9300C28—N271.318 (4)
C13—N141.331 (4)C28—H280.9300
C13—C141.378 (4)N27—C291.355 (5)
C14—C151.376 (5)C29—H290.9300
C14—H140.9300N3—O331.213 (3)
C15—C161.375 (5)N3—O321.251 (3)
C15—H150.9300N3—O311.288 (3)
C16—C171.383 (4)N4—O431.213 (4)
C16—H160.9300N4—O421.245 (4)
C17—N141.325 (4)N4—O411.275 (4)
C17—N151.423 (4)N5—O531.220 (4)
N15—C191.345 (4)N5—O511.253 (4)
N15—N161.371 (4)N5—O521.270 (4)
N16—C181.310 (4)O3—H310.954 (19)
C18—N171.350 (4)O3—H320.940 (18)
C18—H180.9300
O11—La1—O1268.99 (8)C14—C13—N13120.4 (3)
O11—La1—O3177.35 (8)C15—C14—C13117.0 (3)
O12—La1—O31141.16 (8)C15—C14—H14121.5
O11—La1—O41145.19 (8)C13—C14—H14121.5
O12—La1—O41136.41 (8)C16—C15—C14120.6 (3)
O31—La1—O4169.25 (8)C16—C15—H15119.7
O11—La1—O51129.53 (8)C14—C15—H15119.7
O12—La1—O5170.41 (8)C15—C16—C17116.4 (3)
O31—La1—O51122.40 (8)C15—C16—H16121.8
O41—La1—O5166.01 (8)C17—C16—H16121.8
O11—La1—O52137.02 (8)N14—C17—C16125.6 (3)
O12—La1—O5272.89 (8)N14—C17—N15114.0 (3)
O31—La1—O52144.75 (8)C16—C17—N15120.4 (3)
O41—La1—O5277.61 (9)C17—N14—C13115.3 (3)
O51—La1—O5248.18 (8)C19—N15—N16109.6 (3)
O11—La1—O42131.20 (8)C19—N15—C17128.2 (3)
O12—La1—O42143.12 (9)N16—N15—C17122.2 (3)
O31—La1—O4274.77 (8)C18—N16—N15101.6 (3)
O41—La1—O4248.13 (7)N16—C18—N17116.2 (3)
O51—La1—O4299.26 (8)N16—C18—H18121.9
O52—La1—O4274.32 (9)N17—C18—H18121.9
O11—La1—N2185.69 (8)C19—N17—C18102.6 (3)
O12—La1—N2179.19 (8)N17—C19—N15110.0 (3)
O31—La1—N21117.70 (8)N17—C19—H19125.0
O41—La1—N21118.18 (8)N15—C19—H19125.0
O51—La1—N21114.55 (8)C21—N21—C22103.1 (3)
O52—La1—N2168.13 (8)C21—N21—La1128.6 (2)
O42—La1—N2173.29 (8)C22—N21—La1128.2 (2)
O11—La1—O3266.25 (8)N21—C21—N23109.7 (3)
O12—La1—O32126.64 (8)N21—C21—H21125.1
O31—La1—O3248.11 (7)N23—C21—H21125.1
O41—La1—O3296.81 (8)C22—N22—N23102.7 (3)
O51—La1—O32162.60 (8)C21—N23—N22109.9 (3)
O52—La1—O32128.13 (8)C21—N23—C23128.0 (3)
O42—La1—O3265.25 (9)N22—N23—C23122.1 (2)
N21—La1—O3270.07 (8)N22—C22—N21114.5 (3)
O11—La1—N1175.68 (8)N22—C22—H22122.8
O12—La1—N1177.56 (8)N21—C22—H22122.8
O31—La1—N1175.80 (8)N24—C23—C24125.4 (3)
O41—La1—N1186.67 (8)N24—C23—N23114.2 (3)
O51—La1—N1167.35 (8)C24—C23—N23120.4 (3)
O52—La1—N11114.67 (8)C25—C24—C23116.2 (3)
O42—La1—N11132.49 (8)C25—C24—H24121.9
N21—La1—N11154.21 (9)C23—C24—H24121.9
O32—La1—N11116.42 (8)C24—C25—C26120.9 (3)
O11—La1—N4141.19 (9)C24—C25—H25119.5
O12—La1—N4149.59 (9)C26—C25—H25119.5
O31—La1—N467.30 (9)C27—C26—C25117.3 (3)
O41—La1—N424.52 (7)C27—C26—H26121.3
O51—La1—N484.62 (9)C25—C26—H26121.3
O52—La1—N477.58 (9)N24—C27—C26124.2 (3)
O42—La1—N423.96 (7)N24—C27—N25113.5 (3)
N21—La1—N496.58 (9)C26—C27—N25122.3 (3)
O32—La1—N478.12 (9)C23—N24—C27116.0 (3)
N11—La1—N4109.13 (9)C28—N25—N26109.3 (3)
O11—La1—N5138.80 (8)C28—N25—C27129.7 (3)
O12—La1—N570.13 (8)N26—N25—C27121.0 (3)
O31—La1—N5137.43 (8)C29—N26—N25102.4 (3)
O41—La1—N569.76 (9)N27—C28—N25110.4 (3)
O51—La1—N523.89 (7)N27—C28—H28124.8
O52—La1—N524.29 (7)N25—C28—H28124.8
O42—La1—N586.40 (9)C28—N27—C29102.7 (3)
N21—La1—N591.63 (9)N26—C29—N27115.2 (3)
O32—La1—N5149.39 (8)N26—C29—H29122.4
N11—La1—N590.88 (8)N27—C29—H29122.4
N4—La1—N579.98 (9)O33—N3—O32123.0 (3)
La1—O11—H111121 (2)O33—N3—O31120.8 (3)
La1—O11—H112129 (2)O32—N3—O31116.1 (3)
H111—O11—H112110 (3)N3—O31—La199.35 (19)
La1—O12—H121120 (2)N3—O32—La196.34 (19)
La1—O12—H122126 (2)O43—N4—O42123.0 (3)
H121—O12—H122110 (3)O43—N4—O41119.4 (3)
C12—N11—C11102.8 (3)O42—N4—O41117.5 (3)
C12—N11—La1134.4 (2)O43—N4—La1167.3 (3)
C11—N11—La1120.1 (2)O42—N4—La160.29 (17)
N12—C11—N11115.3 (3)O41—N4—La158.52 (17)
N12—C11—H11122.3N4—O41—La197.0 (2)
N11—C11—H11122.3N4—O42—La195.75 (19)
C11—N12—N13101.9 (3)O53—N5—O51122.0 (3)
C12—N13—N12109.9 (3)O53—N5—O52121.3 (3)
C12—N13—C13130.3 (3)O51—N5—O52116.7 (3)
N12—N13—C13119.6 (3)O53—N5—La1179.6 (3)
N11—C12—N13110.0 (3)O51—N5—La158.20 (17)
N11—C12—H12125.0O52—N5—La158.51 (17)
N13—C12—H12125.0N5—O51—La197.9 (2)
N14—C13—C14125.0 (3)N5—O52—La197.20 (19)
N14—C13—N13114.5 (3)H31—O3—H32102 (3)
O11—La1—N11—C1245.9 (3)O42—La1—O31—N368.42 (19)
O12—La1—N11—C12117.1 (3)N21—La1—O31—N37.1 (2)
O31—La1—N11—C1234.4 (3)O32—La1—O31—N31.79 (17)
O41—La1—N11—C12103.8 (3)N11—La1—O31—N3149.3 (2)
O51—La1—N11—C12169.2 (3)N4—La1—O31—N392.5 (2)
O52—La1—N11—C12178.5 (3)N5—La1—O31—N3135.31 (18)
O42—La1—N11—C1287.5 (3)O33—N3—O32—La1174.9 (3)
N21—La1—N11—C1291.0 (4)O31—N3—O32—La13.1 (3)
O32—La1—N11—C127.8 (3)O11—La1—O32—N396.0 (2)
N4—La1—N11—C1293.8 (3)O12—La1—O32—N3131.39 (18)
N5—La1—N11—C12173.5 (3)O31—La1—O32—N31.83 (17)
O11—La1—N11—C11111.9 (3)O41—La1—O32—N352.3 (2)
O12—La1—N11—C1140.8 (3)O51—La1—O32—N361.1 (3)
O31—La1—N11—C11167.8 (3)O52—La1—O32—N3131.84 (19)
O41—La1—N11—C1198.3 (3)O42—La1—O32—N389.6 (2)
O51—La1—N11—C1133.0 (2)N21—La1—O32—N3169.8 (2)
O52—La1—N11—C1123.6 (3)N11—La1—O32—N337.4 (2)
O42—La1—N11—C11114.6 (3)N4—La1—O32—N368.23 (19)
N21—La1—N11—C1166.9 (3)N5—La1—O32—N3113.4 (2)
O32—La1—N11—C11165.7 (2)O11—La1—N4—O4331.0 (13)
N4—La1—N11—C11108.4 (3)O12—La1—N4—O43157.8 (12)
N5—La1—N11—C1128.7 (3)O31—La1—N4—O435.0 (12)
C12—N11—C11—N120.6 (4)O41—La1—N4—O4384.5 (13)
La1—N11—C11—N12163.3 (3)O51—La1—N4—O43123.5 (13)
N11—C11—N12—N130.8 (4)O52—La1—N4—O43171.8 (13)
C11—N12—N13—C120.6 (4)O42—La1—N4—O43108.9 (13)
C11—N12—N13—C13177.5 (3)N21—La1—N4—O43122.3 (13)
C11—N11—C12—N130.2 (4)O32—La1—N4—O4354.3 (13)
La1—N11—C12—N13160.2 (2)N11—La1—N4—O4359.8 (13)
N12—N13—C12—N110.2 (4)N5—La1—N4—O43147.2 (13)
C13—N13—C12—N11176.7 (3)O11—La1—N4—O4277.9 (3)
C12—N13—C13—N142.6 (5)O12—La1—N4—O4293.3 (3)
N12—N13—C13—N14173.6 (3)O31—La1—N4—O42103.9 (2)
C12—N13—C13—C14177.1 (3)O41—La1—N4—O42166.6 (4)
N12—N13—C13—C146.7 (5)O51—La1—N4—O42127.6 (2)
N14—C13—C14—C152.1 (6)O52—La1—N4—O4279.3 (2)
N13—C13—C14—C15178.3 (3)N21—La1—N4—O4213.4 (2)
C13—C14—C15—C161.2 (6)O32—La1—N4—O4254.6 (2)
C14—C15—C16—C170.6 (5)N11—La1—N4—O42168.6 (2)
C15—C16—C17—N141.9 (6)N5—La1—N4—O42103.9 (2)
C15—C16—C17—N15177.4 (3)O11—La1—N4—O41115.5 (2)
C16—C17—N14—C131.2 (5)O12—La1—N4—O4173.3 (3)
N15—C17—N14—C13178.1 (3)O31—La1—N4—O4189.5 (2)
C14—C13—N14—C170.9 (5)O51—La1—N4—O4139.0 (2)
N13—C13—N14—C17179.4 (3)O52—La1—N4—O4187.3 (2)
N14—C17—N15—C195.8 (5)O42—La1—N4—O41166.6 (4)
C16—C17—N15—C19173.5 (3)N21—La1—N4—O41153.2 (2)
N14—C17—N15—N16174.6 (3)O32—La1—N4—O41138.9 (2)
C16—C17—N15—N166.0 (5)N11—La1—N4—O4124.8 (2)
C19—N15—N16—C180.4 (4)N5—La1—N4—O4162.7 (2)
C17—N15—N16—C18180.0 (3)O43—N4—O41—La1165.4 (3)
N15—N16—C18—N170.4 (4)O42—N4—O41—La113.1 (4)
N16—C18—N17—C190.2 (4)O11—La1—O41—N497.8 (2)
C18—N17—C19—N150.0 (4)O12—La1—O41—N4135.3 (2)
N16—N15—C19—N170.3 (4)O31—La1—O41—N480.6 (2)
C17—N15—C19—N17179.9 (3)O51—La1—O41—N4136.7 (2)
O11—La1—N21—C2152.1 (3)O52—La1—O41—N487.2 (2)
O12—La1—N21—C2117.3 (3)O42—La1—O41—N47.3 (2)
O31—La1—N21—C21125.4 (3)N21—La1—O41—N430.6 (2)
O41—La1—N21—C21154.5 (3)O32—La1—O41—N440.4 (2)
O51—La1—N21—C2179.7 (3)N11—La1—O41—N4156.6 (2)
O52—La1—N21—C2193.0 (3)N5—La1—O41—N4111.2 (2)
O42—La1—N21—C21172.4 (3)O43—N4—O42—La1165.6 (4)
O32—La1—N21—C21118.4 (3)O41—N4—O42—La112.9 (4)
N11—La1—N21—C218.7 (4)O11—La1—O42—N4125.5 (2)
N4—La1—N21—C21166.8 (3)O12—La1—O42—N4122.6 (2)
N5—La1—N21—C2186.7 (3)O31—La1—O42—N468.2 (2)
O11—La1—N21—C22131.6 (3)O41—La1—O42—N47.4 (2)
O12—La1—N21—C22159.0 (3)O51—La1—O42—N453.1 (2)
O31—La1—N21—C2258.3 (3)O52—La1—O42—N494.7 (2)
O41—La1—N21—C2221.8 (3)N21—La1—O42—N4166.1 (2)
O51—La1—N21—C2296.6 (3)O32—La1—O42—N4118.6 (2)
O52—La1—N21—C2283.3 (3)N11—La1—O42—N414.6 (3)
O42—La1—N21—C223.9 (3)N5—La1—O42—N473.3 (2)
O32—La1—N21—C2265.3 (3)O11—La1—N5—O5178.9 (2)
N11—La1—N21—C22175.0 (2)O12—La1—N5—O5186.3 (2)
N4—La1—N21—C229.5 (3)O31—La1—N5—O5159.9 (2)
N5—La1—N21—C2289.6 (3)O41—La1—N5—O5176.3 (2)
C22—N21—C21—N230.7 (4)O52—La1—N5—O51178.6 (3)
La1—N21—C21—N23177.7 (2)O42—La1—N5—O51122.7 (2)
N21—C21—N23—N220.3 (4)N21—La1—N5—O51164.2 (2)
N21—C21—N23—C23178.3 (3)O32—La1—N5—O51144.25 (19)
C22—N22—N23—C210.2 (4)N11—La1—N5—O519.9 (2)
C22—N22—N23—C23178.9 (3)N4—La1—N5—O5199.4 (2)
N23—N22—C22—N210.6 (4)O11—La1—N5—O5299.7 (2)
C21—N21—C22—N220.8 (4)O12—La1—N5—O5292.3 (2)
La1—N21—C22—N22177.8 (2)O31—La1—N5—O52121.5 (2)
C21—N23—C23—N242.5 (5)O41—La1—N5—O52105.1 (2)
N22—N23—C23—N24179.0 (3)O51—La1—N5—O52178.6 (3)
C21—N23—C23—C24177.9 (3)O42—La1—N5—O5258.7 (2)
N22—N23—C23—C240.6 (5)N21—La1—N5—O5214.4 (2)
N24—C23—C24—C250.2 (6)O32—La1—N5—O5237.2 (3)
N23—C23—C24—C25179.3 (3)N11—La1—N5—O52168.7 (2)
C23—C24—C25—C260.2 (6)N4—La1—N5—O5282.0 (2)
C24—C25—C26—C270.1 (6)O53—N5—O51—La1179.5 (3)
C25—C26—C27—N240.1 (6)O52—N5—O51—La11.3 (3)
C25—C26—C27—N25179.0 (3)O11—La1—O51—N5123.1 (2)
C24—C23—N24—C270.2 (5)O12—La1—O51—N585.0 (2)
N23—C23—N24—C27179.4 (3)O31—La1—O51—N5136.11 (19)
C26—C27—N24—C230.2 (5)O41—La1—O51—N594.0 (2)
N25—C27—N24—C23179.2 (3)O52—La1—O51—N50.78 (18)
N24—C27—N25—C288.5 (5)O42—La1—O51—N558.3 (2)
C26—C27—N25—C28170.5 (4)N21—La1—O51—N517.4 (2)
N24—C27—N25—N26173.7 (3)O32—La1—O51—N584.4 (3)
C26—C27—N25—N267.3 (5)N11—La1—O51—N5169.3 (2)
C28—N25—N26—C290.3 (4)N4—La1—O51—N577.4 (2)
C27—N25—N26—C29178.5 (3)O53—N5—O52—La1179.5 (3)
N26—N25—C28—N270.1 (4)O51—N5—O52—La11.3 (3)
C27—N25—C28—N27177.9 (3)O11—La1—O52—N5107.8 (2)
N25—C28—N27—C290.5 (4)O12—La1—O52—N579.5 (2)
N25—N26—C29—N270.7 (5)O31—La1—O52—N588.1 (2)
C28—N27—C29—N260.7 (5)O41—La1—O52—N568.0 (2)
O33—N3—O31—La1174.8 (3)O51—La1—O52—N50.76 (18)
O32—N3—O31—La13.2 (3)O42—La1—O52—N5117.6 (2)
O11—La1—O31—N371.11 (19)N21—La1—O52—N5164.5 (2)
O12—La1—O31—N3101.3 (2)O32—La1—O52—N5156.98 (18)
O41—La1—O31—N3118.9 (2)N11—La1—O52—N512.4 (2)
O51—La1—O31—N3159.83 (17)N4—La1—O52—N593.1 (2)
O52—La1—O31—N397.9 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H31···O53i0.96 (3)1.86 (3)2.801 (4)168 (3)
O3—H32···O41ii0.94 (3)1.87 (3)2.777 (4)160 (3)
O3—H32···O43ii0.94 (3)2.52 (3)3.206 (4)130 (2)
O11—H111···N17iii0.95 (3)1.89 (3)2.820 (4)164 (3)
O11—H112···N27iv0.95 (3)1.84 (3)2.787 (4)173 (2)
O12—H121···O30.97 (3)1.81 (3)2.742 (4)162 (3)
O12—H122···O31ii0.96 (3)1.84 (3)2.789 (3)168 (3)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y+1/2, z+1/2; (iii) x+2, y+1/2, z+1/2; (iv) x+2, y1/2, z+1/2.
 

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