Poly[[penta­aqua­tris(μ₃,μ₂-pyridine-3,4-dicarboxyl­ato)di­lanthanum(III)] monohydrate]

The title La^III complex, [La₂(C₇H₃NO₄)₃(H₂O)₅]·H₂O, forms a layer-type polymeric structure with La^III ions bridged by pyridine-3,4-dicarboxyl­ate ligands. The asymmetric unit contains two La^III ions, the first exhibiting a distorted tricapped trigonal prismatic geometry (nine-coordinate) and the other a bicapped dodeca­hedral configuration (ten-coord­inate).

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.008 Å
• H-atom completeness 91%
• Disorder in solvent or counterion
• R factor = 0.035
• wR factor = 0.102
• Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT416_ALERT_2_B Short Intra D-H..H-D       H2B    ..  H5A     ..       1.59 Ang.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .        100 Ang.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          5
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact  O7W    ..  C18     ..       2.97 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        262
            LA2 -C8  -C9  -C13   102.00  4.00   1.555   1.555   1.555   1.555
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.11 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:C21 H21 La2 N3 O18
            Atom count from the _atom_site data:  C21 H19 La2 N3 O18
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    2
           From the CIF: _chemical_formula_sum  C21 H21 La2 N3 O18
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         42.00     42.00    0.00
           H         42.00     38.00    4.00
           La         4.00      4.00    0.00
           N          6.00      6.00    0.00
           O         36.00     36.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SMART; data reduction: SAINT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1997); software used to prepare material for publication: SHELXTL-Plus.

Poly[[pentaaquatris(µ₃,µ₂-pyridine-3,4-dicarboxylato)bislanthanum(III)] monohydrate]

Crystal data

[La2(C7H3NO4)3(H2O)5]·H2O	Z = 2
Mr = 881.23	F(000) = 852
Triclinic, P1	Dx = 2.210 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.824 (1) Å	Cell parameters from 4530 reflections
b = 11.8561 (10) Å	θ = 2.0–26.0°
c = 11.913 (1) Å	µ = 3.28 mm^−1
α = 115.0160 (12)°	T = 293 K
β = 92.9560 (13)°	Block, yellow
γ = 114.4730 (12)°	0.28 × 0.22 × 0.18 mm
V = 1324.3 (2) Å^3

Data collection

Bruker SMART APEXII CCD diffractometer	5101 independent reflections
Radiation source: fine-focus sealed tube	4530 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scans	θmax = 26.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −14→13
Tmin = 0.403, Tmax = 0.554	k = −10→14
7239 measured reflections	l = −14→12

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.102	H atoms treated by a mixture of independent and constrained refinement
S = 1.18	w = 1/[σ^2(Fo^2) + (0.0593P)^2] where P = (Fo^2 + 2Fc^2)/3
5101 reflections	(Δ/σ)max = 0.001
426 parameters	Δρmax = 1.99 e Å^−3
15 restraints	Δρmin = −1.64 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
La1	0.47729 (2)	0.17958 (2)	0.21672 (2)	0.01908 (10)
La2	0.83166 (2)	0.53334 (2)	0.54576 (2)	0.01794 (10)
O1	0.5814 (3)	0.3422 (3)	0.4696 (3)	0.0214 (6)
O2	0.4728 (3)	0.1125 (3)	0.4013 (3)	0.0258 (7)
O3	0.7209 (3)	0.5906 (3)	0.7237 (3)	0.0301 (8)
O4	0.7938 (3)	0.3186 (3)	0.5750 (3)	0.0320 (8)
O5	0.9185 (3)	0.3484 (3)	0.4483 (3)	0.0242 (7)
O6	0.8656 (4)	0.0935 (4)	0.1811 (4)	0.0452 (10)
O7	0.7142 (3)	0.3714 (3)	0.2803 (3)	0.0272 (7)
O8	0.8768 (3)	0.5834 (4)	0.3587 (3)	0.0337 (8)
O9	0.5530 (3)	0.1724 (4)	0.0321 (3)	0.0313 (8)
O10	0.4691 (3)	0.4127 (3)	0.2887 (3)	0.0275 (7)
O11	0.3310 (4)	−0.0836 (4)	0.0812 (4)	0.0447 (11)
O12	0.9372 (3)	0.7957 (3)	0.6852 (3)	0.0291 (8)
N1	0.4513 (4)	0.1612 (4)	0.7587 (4)	0.0272 (9)
N2	0.8080 (4)	−0.0370 (5)	0.5366 (5)	0.0325 (10)
N3	0.8499 (5)	0.4699 (6)	−0.0888 (5)	0.0488 (13)
C1	0.5271 (4)	0.2367 (4)	0.4902 (4)	0.0179 (9)
C2	0.5188 (4)	0.2657 (5)	0.6238 (4)	0.0188 (9)
C3	0.4735 (4)	0.1531 (5)	0.6491 (5)	0.0219 (9)
H3	0.4576	0.0652	0.5837	0.026*
C4	0.4729 (6)	0.2888 (5)	0.8520 (5)	0.0340 (12)
H4	0.4556	0.2970	0.9295	0.041*
C5	0.5191 (5)	0.4064 (5)	0.8374 (5)	0.0326 (12)
H5	0.5329	0.4925	0.9045	0.039*
C6	0.5456 (4)	0.3986 (5)	0.7225 (4)	0.0207 (9)
C7	0.6044 (4)	0.5346 (4)	0.7162 (4)	0.0188 (9)
C8	0.8555 (4)	0.2782 (5)	0.5008 (4)	0.0221 (9)
C9	0.8553 (4)	0.1424 (4)	0.4736 (5)	0.0238 (10)
C10	0.8147 (5)	0.0851 (5)	0.5538 (5)	0.0326 (12)
H10	0.7908	0.1344	0.6237	0.039*
C11	0.8341 (5)	−0.1098 (5)	0.4309 (6)	0.0355 (13)
H11	0.8249	−0.1977	0.4139	0.043*
C12	0.8736 (5)	−0.0631 (5)	0.3461 (5)	0.0326 (12)
H12	0.8901	−0.1190	0.2734	0.039*
C13	0.8892 (4)	0.0675 (4)	0.3679 (4)	0.0223 (9)
C14	0.9410 (4)	0.1249 (5)	0.2795 (5)	0.0236 (10)
C15	0.7961 (4)	0.4691 (5)	0.2654 (4)	0.0203 (9)
C16	0.8024 (4)	0.4559 (5)	0.1336 (4)	0.0229 (10)
C17	0.8792 (5)	0.5820 (6)	0.1343 (5)	0.0347 (12)
H17	0.9196	0.6662	0.2125	0.042*
C18	0.8968 (5)	0.5859 (6)	0.0250 (6)	0.0390 (13)
H18	0.9439	0.6737	0.0297	0.047*
C19	0.7764 (5)	0.3429 (7)	−0.0929 (5)	0.0388 (13)
H19	0.7446	0.2600	−0.1716	0.047*
C20	0.7467 (5)	0.3315 (5)	0.0151 (4)	0.0272 (10)
C21	0.6481 (5)	0.1856 (5)	−0.0114 (4)	0.0309 (11)
O1W	0.6319 (3)	0.0880 (4)	0.2310 (4)	0.0289 (7)
H1A	0.675 (5)	0.110 (5)	0.181 (4)	0.043*
H1B	0.616 (6)	0.004 (3)	0.218 (5)	0.043*
O2W	0.2679 (4)	0.1324 (4)	0.2916 (4)	0.0352 (8)
H2A	0.217 (5)	0.083 (5)	0.325 (6)	0.053*
H2B	0.242 (5)	0.193 (5)	0.294 (6)	0.053*
O3W	0.2996 (5)	0.1526 (5)	0.0514 (4)	0.0517 (12)
H3A	0.299 (7)	0.231 (4)	0.064 (6)	0.078*
H3B	0.248 (6)	0.081 (4)	−0.024 (3)	0.078*
O4W	0.9775 (4)	0.6033 (5)	0.7572 (4)	0.0422 (10)
H4A	1.053 (3)	0.675 (5)	0.808 (4)	0.063*
H4B	0.931 (5)	0.565 (6)	0.799 (5)	0.063*
O5W	0.6857 (3)	0.6179 (4)	0.4853 (3)	0.0282 (7)
H5A	0.691 (4)	0.685 (4)	0.560 (3)	0.042*
H5B	0.6051 (19)	0.570 (5)	0.437 (4)	0.042*
O6W	−0.0874 (16)	−0.1404 (17)	−0.0425 (16)	0.121 (5)*	0.50
O7W	0.0300 (19)	−0.133 (2)	0.038 (2)	0.155 (7)*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
La1	0.02361 (17)	0.01773 (15)	0.01591 (15)	0.01187 (12)	0.00534 (11)	0.00640 (12)
La2	0.01961 (16)	0.01719 (15)	0.01955 (16)	0.01092 (12)	0.00644 (11)	0.00894 (12)
O1	0.0261 (16)	0.0210 (15)	0.0211 (16)	0.0126 (13)	0.0066 (13)	0.0123 (13)
O2	0.0327 (18)	0.0217 (16)	0.0234 (17)	0.0143 (14)	0.0082 (14)	0.0101 (14)
O3	0.0329 (19)	0.0233 (16)	0.0286 (18)	0.0099 (15)	0.0119 (15)	0.0112 (15)
O4	0.043 (2)	0.0287 (17)	0.039 (2)	0.0240 (16)	0.0232 (17)	0.0207 (16)
O5	0.0267 (17)	0.0209 (15)	0.0279 (17)	0.0130 (14)	0.0099 (14)	0.0125 (14)
O6	0.036 (2)	0.052 (2)	0.028 (2)	0.0089 (19)	0.0019 (17)	0.0165 (18)
O7	0.0337 (19)	0.0247 (17)	0.0214 (17)	0.0108 (15)	0.0094 (14)	0.0130 (14)
O8	0.036 (2)	0.0280 (18)	0.0207 (18)	0.0048 (16)	0.0049 (15)	0.0088 (15)
O9	0.0317 (19)	0.0382 (19)	0.0211 (17)	0.0151 (16)	0.0080 (14)	0.0138 (15)
O10	0.0282 (17)	0.0223 (16)	0.0338 (19)	0.0155 (14)	0.0049 (15)	0.0123 (15)
O11	0.038 (2)	0.028 (2)	0.042 (2)	0.0149 (17)	0.0053 (18)	−0.0024 (18)
O12	0.0252 (18)	0.0208 (16)	0.0317 (19)	0.0081 (14)	0.0076 (15)	0.0078 (15)
N1	0.030 (2)	0.030 (2)	0.032 (2)	0.0174 (19)	0.0115 (18)	0.0205 (19)
N2	0.027 (2)	0.033 (2)	0.052 (3)	0.0182 (19)	0.017 (2)	0.028 (2)
N3	0.049 (3)	0.072 (4)	0.043 (3)	0.033 (3)	0.019 (2)	0.038 (3)
C1	0.018 (2)	0.020 (2)	0.019 (2)	0.0119 (17)	0.0047 (17)	0.0085 (18)
C2	0.017 (2)	0.024 (2)	0.023 (2)	0.0126 (18)	0.0077 (17)	0.0153 (19)
C3	0.022 (2)	0.020 (2)	0.026 (2)	0.0134 (19)	0.0057 (19)	0.010 (2)
C4	0.054 (3)	0.036 (3)	0.030 (3)	0.030 (3)	0.025 (3)	0.022 (2)
C5	0.047 (3)	0.027 (3)	0.028 (3)	0.021 (2)	0.021 (2)	0.013 (2)
C6	0.019 (2)	0.024 (2)	0.021 (2)	0.0127 (18)	0.0044 (18)	0.0111 (19)
C7	0.022 (2)	0.017 (2)	0.018 (2)	0.0097 (18)	0.0053 (17)	0.0080 (17)
C8	0.016 (2)	0.022 (2)	0.028 (2)	0.0099 (18)	0.0028 (18)	0.011 (2)
C9	0.027 (2)	0.015 (2)	0.025 (2)	0.0069 (19)	0.007 (2)	0.0088 (19)
C10	0.043 (3)	0.027 (3)	0.034 (3)	0.019 (2)	0.020 (2)	0.017 (2)
C11	0.032 (3)	0.025 (2)	0.060 (4)	0.019 (2)	0.017 (3)	0.023 (3)
C12	0.029 (3)	0.023 (2)	0.047 (3)	0.017 (2)	0.013 (2)	0.013 (2)
C13	0.013 (2)	0.018 (2)	0.029 (2)	0.0072 (17)	0.0023 (18)	0.0073 (19)
C14	0.017 (2)	0.022 (2)	0.028 (2)	0.0113 (18)	0.0044 (19)	0.007 (2)
C15	0.017 (2)	0.025 (2)	0.023 (2)	0.0139 (18)	0.0052 (18)	0.0102 (19)
C16	0.026 (2)	0.028 (2)	0.024 (2)	0.018 (2)	0.0102 (19)	0.016 (2)
C17	0.041 (3)	0.033 (3)	0.035 (3)	0.018 (2)	0.012 (2)	0.020 (2)
C18	0.044 (3)	0.039 (3)	0.042 (3)	0.015 (3)	0.016 (3)	0.031 (3)
C19	0.038 (3)	0.054 (3)	0.024 (3)	0.024 (3)	0.010 (2)	0.017 (3)
C20	0.030 (3)	0.037 (3)	0.019 (2)	0.020 (2)	0.0085 (19)	0.012 (2)
C21	0.043 (3)	0.024 (2)	0.013 (2)	0.013 (2)	0.002 (2)	0.0021 (19)
O1W	0.0274 (18)	0.0307 (18)	0.041 (2)	0.0181 (15)	0.0132 (16)	0.0238 (17)
O2W	0.039 (2)	0.037 (2)	0.047 (2)	0.0255 (18)	0.0236 (18)	0.0262 (18)
O3W	0.059 (3)	0.046 (2)	0.033 (2)	0.021 (2)	−0.013 (2)	0.012 (2)
O4W	0.047 (2)	0.062 (3)	0.033 (2)	0.034 (2)	0.0136 (18)	0.027 (2)
O5W	0.0217 (16)	0.0269 (18)	0.0303 (19)	0.0132 (14)	0.0001 (14)	0.0087 (15)

Geometric parameters (Å, º)

La1—O9	2.399 (3)	C1—C2	1.499 (6)
La1—O11	2.512 (4)	C2—C3	1.387 (6)
La1—O1W	2.514 (3)	C2—C6	1.395 (6)
La1—O10	2.570 (3)	C3—H3	0.9300
La1—O7	2.576 (3)	C4—C5	1.363 (7)
La1—O2W	2.596 (3)	C4—H4	0.9300
La1—O3W	2.623 (4)	C5—C6	1.393 (7)
La1—O2	2.632 (3)	C5—H5	0.9300
La1—O1	2.655 (3)	C6—C7	1.507 (6)
La1—C1	3.004 (4)	C7—O10^ii	1.274 (5)
La2—O12	2.488 (3)	C8—C9	1.501 (6)
La2—O5W	2.533 (3)	C9—C10	1.390 (7)
La2—O3	2.544 (3)	C9—C13	1.391 (6)
La2—O8	2.565 (3)	C10—H10	0.9300
La2—O4W	2.570 (4)	C11—C12	1.361 (8)
La2—O4	2.574 (3)	C11—H11	0.9300
La2—O5	2.655 (3)	C12—C13	1.384 (6)
La2—O1	2.673 (3)	C12—H12	0.9300
La2—O5^i	2.676 (3)	C13—C14	1.509 (7)
La2—O7	2.796 (3)	C14—O12^i	1.271 (5)
La2—C8	2.978 (5)	C15—C16	1.519 (6)
La2—C15	3.058 (5)	C16—C17	1.387 (7)
O1—C1	1.282 (5)	C16—C20	1.393 (7)
O2—C1	1.237 (5)	C17—C18	1.346 (7)
O3—C7	1.236 (5)	C17—H17	0.9300
O4—C8	1.241 (5)	C18—H18	0.9300
O5—C8	1.269 (5)	C19—C20	1.397 (7)
O5—La2^i	2.676 (3)	C19—H19	0.9300
O6—C14	1.247 (6)	C20—C21	1.510 (7)
O7—C15	1.254 (5)	C21—O11^iii	1.278 (6)
O8—C15	1.237 (6)	O1W—H1A	0.86 (6)
O9—C21	1.241 (6)	O1W—H1B	0.87 (5)
O10—C7^ii	1.274 (5)	O2W—H2A	0.89 (6)
O11—C21^iii	1.278 (6)	O2W—H2B	0.88 (6)
O12—C14^i	1.271 (5)	O3W—H3A	0.88 (6)
N1—C3	1.317 (6)	O3W—H3B	0.88 (5)
N1—C4	1.348 (7)	O4W—H4A	0.88 (5)
N2—C11	1.329 (7)	O4W—H4B	0.88 (6)
N2—C10	1.340 (7)	O5W—H5A	0.89 (4)
N3—C18	1.323 (8)	O5W—H5B	0.88 (4)
N3—C19	1.369 (8)
O9—La1—O11	87.30 (13)	O7—La2—C15	24.21 (10)
O9—La1—O1W	80.27 (12)	C8—La2—C15	95.48 (13)
O11—La1—O1W	79.18 (12)	C1—O1—La1	92.8 (2)
O9—La1—O10	96.39 (12)	C1—O1—La2	128.6 (3)
O11—La1—O10	139.32 (12)	La1—O1—La2	115.72 (11)
O1W—La1—O10	141.43 (11)	C1—O2—La1	95.0 (3)
O9—La1—O7	67.86 (11)	C7—O3—La2	128.5 (3)
O11—La1—O7	141.42 (12)	C8—O4—La2	96.3 (3)
O1W—La1—O7	68.19 (11)	C8—O5—La2	91.8 (3)
O10—La1—O7	74.96 (11)	C8—O5—La2^i	132.8 (3)
O9—La1—O2W	140.74 (13)	La2—O5—La2^i	114.01 (11)
O11—La1—O2W	75.31 (12)	C15—O7—La1	148.1 (3)
O1W—La1—O2W	128.57 (11)	C15—O7—La2	89.7 (3)
O10—La1—O2W	76.63 (11)	La1—O7—La2	114.17 (11)
O7—La1—O2W	141.85 (11)	C15—O8—La2	101.3 (3)
O9—La1—O3W	71.41 (14)	C21—O9—La1	143.5 (3)
O11—La1—O3W	75.05 (14)	C7^ii—O10—La1	144.3 (3)
O1W—La1—O3W	142.19 (13)	C21^iii—O11—La1	132.4 (3)
O10—La1—O3W	68.02 (12)	C14^i—O12—La2	122.9 (3)
O7—La1—O3W	120.11 (13)	C3—N1—C4	116.8 (4)
O2W—La1—O3W	70.20 (14)	C11—N2—C10	116.4 (5)
O9—La1—O2	146.93 (11)	C18—N3—C19	117.0 (5)
O11—La1—O2	81.89 (13)	O2—C1—O1	121.8 (4)
O1W—La1—O2	67.06 (10)	O2—C1—C2	119.2 (4)
O10—La1—O2	112.10 (10)	O1—C1—C2	118.7 (4)
O7—La1—O2	102.74 (10)	O2—C1—La1	60.8 (2)
O2W—La1—O2	65.67 (11)	O1—C1—La1	62.0 (2)
O3W—La1—O2	134.01 (13)	C2—C1—La1	164.8 (3)
O9—La1—O1	134.43 (10)	C3—C2—C6	117.9 (4)
O11—La1—O1	130.98 (12)	C3—C2—C1	118.6 (4)
O1W—La1—O1	83.86 (11)	C6—C2—C1	123.3 (4)
O10—La1—O1	71.18 (10)	N1—C3—C2	125.0 (4)
O7—La1—O1	66.58 (10)	N1—C3—H3	117.5
O2W—La1—O1	80.49 (11)	C2—C3—H3	117.5
O3W—La1—O1	133.93 (12)	N1—C4—C5	122.8 (5)
O2—La1—O1	49.22 (9)	N1—C4—H4	118.6
O9—La1—C1	150.32 (12)	C5—C4—H4	118.6
O11—La1—C1	105.73 (13)	C4—C5—C6	120.4 (5)
O1W—La1—C1	76.33 (11)	C4—C5—H5	119.8
O10—La1—C1	90.75 (11)	C6—C5—H5	119.8
O7—La1—C1	86.48 (11)	C5—C6—C2	117.2 (4)
O2W—La1—C1	68.93 (12)	C5—C6—C7	117.5 (4)
O3W—La1—C1	137.26 (14)	C2—C6—C7	125.4 (4)
O2—La1—C1	24.22 (11)	O3—C7—O10^ii	125.1 (4)
O1—La1—C1	25.24 (10)	O3—C7—C6	117.9 (4)
O12—La2—O5W	72.36 (11)	O10^ii—C7—C6	116.9 (4)
O12—La2—O3	71.16 (10)	O4—C8—O5	122.0 (4)
O5W—La2—O3	72.95 (12)	O4—C8—C9	118.4 (4)
O12—La2—O8	86.16 (11)	O5—C8—C9	119.6 (4)
O5W—La2—O8	68.06 (12)	O4—C8—La2	59.2 (2)
O3—La2—O8	139.31 (12)	O5—C8—La2	63.0 (2)
O12—La2—O4W	71.20 (13)	C9—C8—La2	175.1 (3)
O5W—La2—O4W	135.05 (12)	C10—C9—C13	118.1 (4)
O3—La2—O4W	71.03 (12)	C10—C9—C8	119.1 (4)
O8—La2—O4W	133.38 (12)	C13—C9—C8	122.8 (4)
O12—La2—O4	136.68 (12)	N2—C10—C9	124.0 (5)
O5W—La2—O4	134.55 (11)	N2—C10—H10	118.0
O3—La2—O4	84.79 (11)	C9—C10—H10	118.0
O8—La2—O4	131.78 (11)	N2—C11—C12	123.8 (5)
O4W—La2—O4	67.03 (13)	N2—C11—H11	118.1
O12—La2—O5	134.17 (10)	C12—C11—H11	118.1
O5W—La2—O5	142.99 (11)	C11—C12—C13	120.0 (5)
O3—La2—O5	133.66 (10)	C11—C12—H12	120.0
O8—La2—O5	86.29 (11)	C13—C12—H12	120.0
O4W—La2—O5	81.96 (12)	C12—C13—C9	117.5 (4)
O4—La2—O5	49.64 (10)	C12—C13—C14	120.6 (4)
O12—La2—O1	128.80 (10)	C9—C13—C14	121.9 (4)
O5W—La2—O1	67.42 (10)	O6—C14—O12^i	125.4 (5)
O3—La2—O1	67.78 (10)	O6—C14—C13	120.0 (4)
O8—La2—O1	106.08 (10)	O12^i—C14—C13	114.6 (4)
O4W—La2—O1	119.99 (12)	O8—C15—O7	121.3 (4)
O4—La2—O1	67.56 (11)	O8—C15—C16	115.9 (4)
O5—La2—O1	96.67 (9)	O7—C15—C16	122.9 (4)
O12—La2—O5^i	69.80 (10)	O8—C15—La2	55.3 (2)
O5W—La2—O5^i	120.63 (10)	O7—C15—La2	66.1 (2)
O3—La2—O5^i	130.61 (10)	C16—C15—La2	170.3 (3)
O8—La2—O5^i	65.40 (11)	C17—C16—C20	117.4 (4)
O4W—La2—O5^i	68.60 (12)	C17—C16—C15	115.3 (4)
O4—La2—O5^i	104.06 (10)	C20—C16—C15	127.2 (4)
O5—La2—O5^i	65.99 (11)	C18—C17—C16	121.8 (5)
O1—La2—O5^i	160.38 (9)	C18—C17—H17	119.1
O12—La2—O7	128.65 (11)	C16—C17—H17	119.1
O5W—La2—O7	70.39 (11)	N3—C18—C17	122.7 (5)
O3—La2—O7	126.90 (11)	N3—C18—H18	118.6
O8—La2—O7	47.53 (10)	C17—C18—H18	118.6
O4W—La2—O7	154.54 (12)	N3—C19—C20	123.4 (5)
O4—La2—O7	94.64 (11)	N3—C19—H19	118.3
O5—La2—O7	72.61 (10)	C20—C19—H19	118.3
O1—La2—O7	63.31 (9)	C16—C20—C19	117.4 (5)
O5^i—La2—O7	101.12 (9)	C16—C20—C21	126.6 (4)
O12—La2—C8	142.84 (12)	C19—C20—C21	115.7 (4)
O5W—La2—C8	144.54 (11)	O9—C21—O11^iii	125.0 (5)
O3—La2—C8	109.11 (12)	O9—C21—C20	119.0 (4)
O8—La2—C8	109.25 (12)	O11^iii—C21—C20	116.0 (4)
O4W—La2—C8	73.98 (13)	La1—O1W—H1A	99 (3)
O4—La2—C8	24.47 (11)	La1—O1W—H1B	129 (4)
O5—La2—C8	25.22 (11)	H1A—O1W—H1B	111 (5)
O1—La2—C8	80.46 (11)	La1—O2W—H2A	142 (3)
O5^i—La2—C8	85.82 (11)	La1—O2W—H2B	110 (3)
O7—La2—C8	82.26 (11)	H2A—O2W—H2B	107 (6)
O12—La2—C15	107.82 (12)	La1—O3W—H3A	116 (4)
O5W—La2—C15	68.26 (11)	La1—O3W—H3B	131 (4)
O3—La2—C15	139.08 (11)	H3A—O3W—H3B	111 (3)
O8—La2—C15	23.36 (11)	La2—O4W—H4A	134 (4)
O4W—La2—C15	149.15 (12)	La2—O4W—H4B	110 (4)
O4—La2—C15	113.77 (12)	H4A—O4W—H4B	112 (3)
O5—La2—C15	77.64 (11)	La2—O5W—H5A	104 (3)
O1—La2—C15	85.45 (10)	La2—O5W—H5B	131 (4)
O5^i—La2—C15	81.97 (11)	H5A—O5W—H5B	108 (2)
O9—La1—O1—C1	−140.7 (2)	O1—La1—O11—C21^iii	−101.5 (5)
O11—La1—O1—C1	−0.9 (3)	C1—La1—O11—C21^iii	−101.9 (5)
O1W—La1—O1—C1	−70.8 (2)	O5W—La2—O12—C14^i	−144.5 (4)
O10—La1—O1—C1	139.1 (3)	O3—La2—O12—C14^i	138.0 (4)
O7—La1—O1—C1	−139.6 (3)	O8—La2—O12—C14^i	−76.3 (4)
O2W—La1—O1—C1	60.0 (2)	O4W—La2—O12—C14^i	62.3 (4)
O3W—La1—O1—C1	110.4 (3)	O4—La2—O12—C14^i	78.1 (4)
O2—La1—O1—C1	−5.9 (2)	O5—La2—O12—C14^i	4.7 (4)
O9—La1—O1—La2	−5.0 (2)	O1—La2—O12—C14^i	176.1 (3)
O11—La1—O1—La2	134.85 (14)	O5^i—La2—O12—C14^i	−11.2 (4)
O1W—La1—O1—La2	64.94 (13)	O7—La2—O12—C14^i	−99.4 (4)
O10—La1—O1—La2	−85.23 (13)	C8—La2—O12—C14^i	41.0 (4)
O7—La1—O1—La2	−3.92 (10)	C15—La2—O12—C14^i	−85.2 (4)
O2W—La1—O1—La2	−164.24 (14)	La1—O2—C1—O1	−11.4 (4)
O3W—La1—O1—La2	−113.91 (18)	La1—O2—C1—C2	162.6 (3)
O2—La1—O1—La2	129.79 (18)	La1—O1—C1—O2	11.3 (4)
C1—La1—O1—La2	135.7 (3)	La2—O1—C1—O2	−115.2 (4)
O12—La2—O1—C1	−119.9 (3)	La1—O1—C1—C2	−162.8 (3)
O5W—La2—O1—C1	−160.8 (4)	La2—O1—C1—C2	70.8 (5)
O3—La2—O1—C1	−80.8 (3)	La2—O1—C1—La1	−126.4 (3)
O8—La2—O1—C1	142.0 (3)	O9—La1—C1—O2	−103.0 (3)
O4W—La2—O1—C1	−30.6 (4)	O11—La1—C1—O2	10.3 (3)
O4—La2—O1—C1	12.8 (3)	O1W—La1—C1—O2	−64.1 (3)
O5—La2—O1—C1	53.9 (3)	O10—La1—C1—O2	152.6 (3)
O5^i—La2—O1—C1	80.7 (4)	O7—La1—C1—O2	−132.5 (3)
O7—La2—O1—C1	120.6 (4)	O2W—La1—C1—O2	77.3 (3)
C8—La2—O1—C1	34.5 (3)	O3W—La1—C1—O2	95.1 (3)
C15—La2—O1—C1	130.9 (3)	O1—La1—C1—O2	−169.0 (4)
O12—La2—O1—La1	123.23 (14)	O9—La1—C1—O1	66.0 (4)
O5W—La2—O1—La1	82.30 (14)	O11—La1—C1—O1	179.3 (2)
O3—La2—O1—La1	162.34 (16)	O1W—La1—C1—O1	104.9 (2)
O8—La2—O1—La1	25.05 (15)	O10—La1—C1—O1	−38.3 (2)
O4W—La2—O1—La1	−147.53 (14)	O7—La1—C1—O1	36.5 (2)
O4—La2—O1—La1	−104.08 (14)	O2W—La1—C1—O1	−113.7 (3)
O5—La2—O1—La1	−62.99 (13)	O3W—La1—C1—O1	−95.8 (3)
O5^i—La2—O1—La1	−36.2 (3)	O2—La1—C1—O1	169.0 (4)
O7—La2—O1—La1	3.71 (10)	O9—La1—C1—C2	162.8 (10)
C8—La2—O1—La1	−82.38 (14)	O11—La1—C1—C2	−83.9 (11)
C15—La2—O1—La1	13.97 (13)	O1W—La1—C1—C2	−158.3 (11)
O9—La1—O2—C1	117.8 (3)	O10—La1—C1—C2	58.5 (11)
O11—La1—O2—C1	−170.0 (3)	O7—La1—C1—C2	133.3 (11)
O1W—La1—O2—C1	108.4 (3)	O2W—La1—C1—C2	−16.9 (11)
O10—La1—O2—C1	−29.7 (3)	O3W—La1—C1—C2	0.9 (12)
O7—La1—O2—C1	49.0 (3)	O2—La1—C1—C2	−94.2 (11)
O2W—La1—O2—C1	−92.5 (3)	O1—La1—C1—C2	96.8 (12)
O3W—La1—O2—C1	−110.0 (3)	O2—C1—C2—C3	12.9 (6)
O1—La1—O2—C1	6.2 (2)	O1—C1—C2—C3	−172.8 (4)
O12—La2—O3—C7	139.2 (4)	La1—C1—C2—C3	98.6 (11)
O5W—La2—O3—C7	62.5 (4)	O2—C1—C2—C6	−162.4 (4)
O8—La2—O3—C7	79.6 (4)	O1—C1—C2—C6	11.8 (6)
O4W—La2—O3—C7	−144.9 (4)	La1—C1—C2—C6	−76.7 (12)
O4—La2—O3—C7	−77.4 (4)	C4—N1—C3—C2	1.0 (7)
O5—La2—O3—C7	−87.0 (4)	C6—C2—C3—N1	1.4 (7)
O1—La2—O3—C7	−9.5 (4)	C1—C2—C3—N1	−174.2 (4)
O5^i—La2—O3—C7	178.5 (3)	C3—N1—C4—C5	−1.9 (8)
O7—La2—O3—C7	14.5 (4)	N1—C4—C5—C6	0.3 (9)
C8—La2—O3—C7	−80.2 (4)	C4—C5—C6—C2	2.1 (8)
C15—La2—O3—C7	43.5 (4)	C4—C5—C6—C7	−176.2 (5)
O12—La2—O4—C8	−118.3 (3)	C3—C2—C6—C5	−2.9 (6)
O5W—La2—O4—C8	126.6 (3)	C1—C2—C6—C5	172.5 (4)
O3—La2—O4—C8	−173.6 (3)	C3—C2—C6—C7	175.3 (4)
O8—La2—O4—C8	26.4 (3)	C1—C2—C6—C7	−9.4 (7)
O4W—La2—O4—C8	−102.0 (3)	La2—O3—C7—O10^ii	−101.3 (5)
O5—La2—O4—C8	−2.7 (3)	La2—O3—C7—C6	83.1 (5)
O1—La2—O4—C8	118.3 (3)	C5—C6—C7—O3	104.0 (5)
O5^i—La2—O4—C8	−43.0 (3)	C2—C6—C7—O3	−74.1 (6)
O7—La2—O4—C8	59.7 (3)	C5—C6—C7—O10^ii	−71.9 (6)
C15—La2—O4—C8	44.3 (3)	C2—C6—C7—O10^ii	110.0 (5)
O12—La2—O5—C8	123.0 (3)	La2—O4—C8—O5	5.2 (5)
O5W—La2—O5—C8	−111.0 (3)	La2—O4—C8—C9	−175.1 (4)
O3—La2—O5—C8	15.3 (3)	La2—O5—C8—O4	−5.0 (5)
O8—La2—O5—C8	−156.0 (3)	La2^i—O5—C8—O4	120.8 (4)
O4W—La2—O5—C8	69.3 (3)	La2—O5—C8—C9	175.3 (4)
O4—La2—O5—C8	2.7 (2)	La2^i—O5—C8—C9	−59.0 (6)
O1—La2—O5—C8	−50.2 (3)	La2^i—O5—C8—La2	125.7 (3)
O5^i—La2—O5—C8	139.3 (3)	O12—La2—C8—O4	90.5 (3)
O7—La2—O5—C8	−109.5 (3)	O5W—La2—C8—O4	−80.5 (3)
C15—La2—O5—C8	−134.0 (3)	O3—La2—C8—O4	6.8 (3)
O12—La2—O5—La2^i	−16.3 (2)	O8—La2—C8—O4	−159.4 (3)
O5W—La2—O5—La2^i	109.61 (17)	O4W—La2—C8—O4	69.5 (3)
O3—La2—O5—La2^i	−124.05 (14)	O5—La2—C8—O4	175.1 (5)
O8—La2—O5—La2^i	64.68 (13)	O1—La2—C8—O4	−55.6 (3)
O4W—La2—O5—La2^i	−70.09 (14)	O5^i—La2—C8—O4	138.5 (3)
O4—La2—O5—La2^i	−136.68 (19)	O7—La2—C8—O4	−119.7 (3)
O1—La2—O5—La2^i	170.45 (12)	C15—La2—C8—O4	−140.0 (3)
O5^i—La2—O5—La2^i	0.0	O12—La2—C8—O5	−84.6 (3)
O7—La2—O5—La2^i	111.15 (14)	O5W—La2—C8—O5	104.4 (3)
C8—La2—O5—La2^i	−139.3 (3)	O3—La2—C8—O5	−168.3 (2)
C15—La2—O5—La2^i	86.62 (13)	O8—La2—C8—O5	25.5 (3)
O9—La1—O7—C15	47.7 (5)	O4W—La2—C8—O5	−105.6 (3)
O11—La1—O7—C15	101.5 (6)	O4—La2—C8—O5	−175.1 (5)
O1W—La1—O7—C15	135.8 (6)	O1—La2—C8—O5	129.3 (3)
O10—La1—O7—C15	−55.8 (5)	O5^i—La2—C8—O5	−36.6 (3)
O2W—La1—O7—C15	−98.9 (5)	O7—La2—C8—O5	65.2 (3)
O3W—La1—O7—C15	−2.9 (6)	C15—La2—C8—O5	44.9 (3)
O2—La1—O7—C15	−165.6 (5)	O5—C8—C9—C10	164.1 (5)
O1—La1—O7—C15	−131.5 (6)	O4—C8—C9—C13	161.6 (4)
C1—La1—O7—C15	−147.5 (5)	O5—C8—C9—C13	−18.6 (7)
O9—La1—O7—La2	−177.12 (17)	La2—C8—C9—C13	102 (4)
O11—La1—O7—La2	−123.4 (2)	C11—N2—C10—C9	−4.6 (8)
O1W—La1—O7—La2	−89.04 (14)	C13—C9—C10—N2	1.0 (8)
O10—La1—O7—La2	79.36 (13)	C8—C9—C10—N2	178.4 (5)
O2W—La1—O7—La2	36.2 (2)	C10—N2—C11—C12	3.9 (8)
O3W—La1—O7—La2	132.22 (15)	N2—C11—C12—C13	0.3 (8)
O2—La1—O7—La2	−30.44 (14)	C11—C12—C13—C9	−4.0 (7)
O1—La1—O7—La2	3.70 (10)	C11—C12—C13—C14	176.1 (5)
C1—La1—O7—La2	−12.36 (13)	C10—C9—C13—C12	3.3 (7)
O12—La2—O7—C15	34.6 (3)	C8—C9—C13—C12	−174.0 (4)
O5W—La2—O7—C15	80.4 (3)	C10—C9—C13—C14	−176.7 (4)
O3—La2—O7—C15	129.4 (3)	C8—C9—C13—C14	6.0 (7)
O8—La2—O7—C15	2.6 (2)	C12—C13—C14—O6	87.6 (6)
O4W—La2—O7—C15	−101.5 (3)	C9—C13—C14—O6	−92.4 (6)
O4—La2—O7—C15	−143.7 (3)	C12—C13—C14—O12^i	−92.6 (5)
O5—La2—O7—C15	−98.6 (3)	C9—C13—C14—O12^i	87.5 (5)
O1—La2—O7—C15	154.3 (3)	La2—O8—C15—O7	5.2 (5)
O5^i—La2—O7—C15	−38.3 (3)	La2—O8—C15—C16	−175.1 (3)
C8—La2—O7—C15	−122.5 (3)	La1—O7—C15—O8	135.2 (5)
O12—La2—O7—La1	−123.50 (13)	La2—O7—C15—O8	−4.7 (4)
O5W—La2—O7—La1	−77.68 (14)	La1—O7—C15—C16	−44.4 (8)
O3—La2—O7—La1	−28.73 (18)	La2—O7—C15—C16	175.7 (4)
O8—La2—O7—La1	−155.5 (2)	La1—O7—C15—La2	140.0 (5)
O4W—La2—O7—La1	100.4 (3)	O12—La2—C15—O8	22.9 (3)
O4—La2—O7—La1	58.23 (14)	O5W—La2—C15—O8	84.8 (3)
O5—La2—O7—La1	103.30 (14)	O3—La2—C15—O8	104.4 (3)
O1—La2—O7—La1	−3.77 (10)	O4W—La2—C15—O8	−60.1 (4)
O5^i—La2—O7—La1	163.56 (13)	O4—La2—C15—O8	−144.7 (3)
C8—La2—O7—La1	79.39 (14)	O5—La2—C15—O8	−109.9 (3)
C15—La2—O7—La1	−158.1 (3)	O1—La2—C15—O8	152.3 (3)
O12—La2—O8—C15	−158.2 (3)	O5^i—La2—C15—O8	−42.8 (3)
O5W—La2—O8—C15	−85.7 (3)	O7—La2—C15—O8	175.1 (5)
O3—La2—O8—C15	−103.3 (3)	C8—La2—C15—O8	−127.8 (3)
O4W—La2—O8—C15	142.3 (3)	O12—La2—C15—O7	−152.2 (2)
O4—La2—O8—C15	45.1 (4)	O5W—La2—C15—O7	−90.3 (3)
O5—La2—O8—C15	67.0 (3)	O3—La2—C15—O7	−70.7 (3)
O1—La2—O8—C15	−28.9 (3)	O8—La2—C15—O7	−175.1 (5)
O5^i—La2—O8—C15	132.2 (3)	O4W—La2—C15—O7	124.8 (3)
O7—La2—O8—C15	−2.7 (3)	O4—La2—C15—O7	40.2 (3)
C8—La2—O8—C15	56.4 (3)	O5—La2—C15—O7	75.0 (3)
O11—La1—O9—C21	−111.5 (5)	O1—La2—C15—O7	−22.8 (3)
O1W—La1—O9—C21	−32.0 (5)	O5^i—La2—C15—O7	142.1 (3)
O10—La1—O9—C21	109.2 (5)	C8—La2—C15—O7	57.1 (3)
O7—La1—O9—C21	38.3 (5)	O8—C15—C16—C17	−12.8 (6)
O2W—La1—O9—C21	−174.2 (5)	O7—C15—C16—C17	166.9 (5)
O3W—La1—O9—C21	173.4 (6)	O8—C15—C16—C20	163.0 (5)
O2—La1—O9—C21	−40.9 (6)	O7—C15—C16—C20	−17.4 (7)
O1—La1—O9—C21	39.3 (6)	C20—C16—C17—C18	1.9 (8)
C1—La1—O9—C21	6.2 (7)	C15—C16—C17—C18	178.1 (5)
O9—La1—O10—C7^ii	96.7 (5)	C19—N3—C18—C17	2.8 (9)
O11—La1—O10—C7^ii	3.4 (6)	C16—C17—C18—N3	−4.7 (9)
O1W—La1—O10—C7^ii	179.1 (4)	C18—N3—C19—C20	1.8 (9)
O7—La1—O10—C7^ii	161.7 (5)	C17—C16—C20—C19	2.4 (7)
O2W—La1—O10—C7^ii	−44.1 (5)	C15—C16—C20—C19	−173.3 (4)
O3W—La1—O10—C7^ii	29.7 (5)	C17—C16—C20—C21	−172.3 (5)
O2—La1—O10—C7^ii	−100.4 (5)	C15—C16—C20—C21	12.0 (8)
O1—La1—O10—C7^ii	−128.4 (5)	N3—C19—C20—C16	−4.3 (8)
C1—La1—O10—C7^ii	−112.2 (5)	N3—C19—C20—C21	171.0 (5)
O9—La1—O11—C21^iii	51.0 (5)	La1—O9—C21—O11^iii	94.0 (7)
O1W—La1—O11—C21^iii	−29.6 (5)	La1—O9—C21—C20	−87.8 (7)
O10—La1—O11—C21^iii	147.7 (4)	C16—C20—C21—O9	47.2 (8)
O7—La1—O11—C21^iii	2.6 (6)	C19—C20—C21—O9	−127.5 (5)
O2W—La1—O11—C21^iii	−164.5 (5)	C16—C20—C21—O11^iii	−134.4 (5)
O3W—La1—O11—C21^iii	122.5 (5)	C19—C20—C21—O11^iii	50.8 (7)
O2—La1—O11—C21^iii	−97.7 (5)

Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O6	0.86 (6)	2.34 (6)	2.837 (7)	117 (5)
O1W—H1B···N1^iv	0.87 (5)	1.93 (4)	2.761 (6)	158 (5)
O2W—H2A···N2^iv	0.89 (6)	1.94 (6)	2.753 (7)	150 (6)
O2W—H2B···O5W^ii	0.88 (6)	2.42 (6)	2.825 (6)	108 (5)
O2W—H2B···O12^ii	0.88 (6)	2.20 (6)	2.875 (6)	133 (6)
O3W—H3B···O6^iii	0.88 (4)	1.94 (4)	2.808 (6)	172 (6)
O4W—H4B···N3^v	0.88 (6)	2.12 (7)	2.984 (8)	170 (3)
O5W—H5A···O2W^ii	0.89 (4)	1.96 (4)	2.825 (6)	164 (5)
O5W—H5B···O10	0.88 (4)	1.90 (5)	2.714 (5)	152 (3)

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