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metal-organic compounds
The title complex, [La(C6H4NO2)(H2O)7](C10H6O6S2), consists of heptaaqua(isonicotinato)lanthanum(III) cations and 1,5-naphthalenedisulfonate dianions. The LaIII atom is nine-coordinate, involving two carboxyl O atoms from one isonicotinate group and seven water molecules. The cations and anions are linked by O—HO and N—HO hydrogen bonds, generating a three-dimensional supramolecular framework.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006513/ng6104sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006513/ng6104Isup2.hkl |
CCDC reference: 270492
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.007 Å
- R factor = 0.038
- wR factor = 0.125
- Data-to-parameter ratio = 15.0
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.18 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for La1 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 14
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Crystal data top
[La(C6H4NO2)(H2O)7](C10H6O6S2) | F(000) = 1344 |
Mr = 673.41 | Dx = 1.877 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 19908 reflections |
a = 6.4340 (13) Å | θ = 3.1–27.5° |
b = 22.876 (5) Å | µ = 2.04 mm−1 |
c = 16.273 (3) Å | T = 295 K |
β = 95.87 (3)° | Prism, colorless |
V = 2382.6 (8) Å3 | 0.35 × 0.26 × 0.19 mm |
Z = 4 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 5360 independent reflections |
Radiation source: fine-focus sealed tube | 4620 reflections with I > 2σ(I)' |
Graphite monochromator | Rint = 0.035 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.1° |
ω scans | h = −8→8 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −29→29 |
Tmin = 0.535, Tmax = 0.677 | l = −21→21 |
20748 measured reflections |
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)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.125 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0883P)2 + 1.0026P] where P = (Fo2 + 2Fc2)/3 |
5360 reflections | (Δ/σ)max = 0.001 |
358 parameters | Δρmax = 1.27 e Å−3 |
20 restraints | Δρmin = −0.58 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
La1 | 0.56175 (4) | 0.508192 (10) | 0.737843 (15) | 0.02319 (11) | |
S1 | 0.95399 (18) | 0.61576 (4) | 0.51263 (7) | 0.0270 (2) | |
S2 | 0.6589 (2) | 0.90328 (5) | 0.47397 (8) | 0.0337 (3) | |
N1 | 1.0194 (9) | 0.2179 (2) | 0.7584 (3) | 0.0505 (13) | |
O1 | 0.5960 (6) | 0.39921 (17) | 0.7576 (3) | 0.0520 (11) | |
O2 | 0.9072 (5) | 0.43753 (15) | 0.7558 (2) | 0.0351 (8) | |
O3 | 0.8122 (6) | 0.56583 (14) | 0.4981 (2) | 0.0375 (8) | |
O4 | 1.1148 (6) | 0.61662 (15) | 0.4567 (2) | 0.0394 (9) | |
O5 | 1.0387 (6) | 0.62018 (15) | 0.5988 (2) | 0.0364 (8) | |
O6 | 0.4883 (7) | 0.90290 (19) | 0.5246 (4) | 0.0666 (15) | |
O7 | 0.5902 (7) | 0.89648 (18) | 0.3860 (3) | 0.0507 (10) | |
O8 | 0.7952 (6) | 0.95415 (15) | 0.4868 (2) | 0.0394 (8) | |
O1W | 0.6771 (7) | 0.47722 (16) | 0.5978 (2) | 0.0415 (9) | |
O2W | 0.8694 (6) | 0.57553 (17) | 0.7338 (2) | 0.0414 (9) | |
O3W | 0.4677 (6) | 0.58253 (18) | 0.6170 (2) | 0.0434 (9) | |
O4W | 0.3935 (7) | 0.60221 (15) | 0.7781 (3) | 0.0469 (10) | |
O5W | 0.2960 (6) | 0.48036 (16) | 0.8390 (2) | 0.0356 (8) | |
O6W | 0.2226 (6) | 0.47466 (19) | 0.6622 (2) | 0.0413 (8) | |
O7W | 0.7166 (7) | 0.52490 (19) | 0.8824 (2) | 0.0452 (9) | |
C1 | 1.1315 (10) | 0.2626 (2) | 0.7331 (4) | 0.0448 (13) | |
C2 | 1.0690 (8) | 0.3201 (2) | 0.7342 (3) | 0.0380 (11) | |
C3 | 0.8788 (8) | 0.3329 (2) | 0.7622 (3) | 0.0283 (9) | |
C4 | 0.7637 (9) | 0.2871 (2) | 0.7897 (4) | 0.0421 (13) | |
C5 | 0.8395 (11) | 0.2314 (2) | 0.7876 (4) | 0.0510 (15) | |
C6 | 0.7895 (8) | 0.39364 (19) | 0.7587 (3) | 0.0321 (10) | |
C7 | 0.7955 (7) | 0.67836 (19) | 0.4884 (3) | 0.0258 (9) | |
C8 | 0.6004 (8) | 0.6694 (2) | 0.4493 (3) | 0.0328 (10) | |
C9 | 0.4699 (8) | 0.7171 (2) | 0.4273 (3) | 0.0360 (11) | |
C10 | 0.5366 (7) | 0.7727 (2) | 0.4439 (3) | 0.0329 (10) | |
C11 | 0.7399 (7) | 0.78390 (19) | 0.4834 (3) | 0.0263 (9) | |
C12 | 0.8186 (7) | 0.84144 (19) | 0.5013 (3) | 0.0259 (9) | |
C13 | 1.0137 (8) | 0.8508 (2) | 0.5372 (3) | 0.0322 (10) | |
C14 | 1.1452 (8) | 0.8030 (2) | 0.5603 (3) | 0.0335 (10) | |
C15 | 1.0781 (7) | 0.7476 (2) | 0.5458 (3) | 0.0309 (9) | |
C16 | 0.8742 (7) | 0.73564 (18) | 0.5070 (3) | 0.0246 (8) | |
H1 | 1.2591 | 0.2542 | 0.7136 | 0.054* | |
H2 | 1.1530 | 0.3497 | 0.7165 | 0.046* | |
H4 | 0.6356 | 0.2943 | 0.8095 | 0.050* | |
H5 | 0.7614 | 0.2013 | 0.8076 | 0.061* | |
H8 | 0.5540 | 0.6316 | 0.4371 | 0.039* | |
H9 | 0.3365 | 0.7107 | 0.4012 | 0.043* | |
H10 | 0.4477 | 0.8039 | 0.4292 | 0.040* | |
H13 | 1.0616 | 0.8888 | 0.5467 | 0.039* | |
H14 | 1.2792 | 0.8097 | 0.5858 | 0.040* | |
H15 | 1.1671 | 0.7166 | 0.5615 | 0.037* | |
H1W1 | 0.736 (9) | 0.4447 (13) | 0.590 (4) | 0.062* | |
H1W2 | 0.712 (11) | 0.5021 (19) | 0.563 (3) | 0.062* | |
H2W1 | 0.912 (11) | 0.592 (3) | 0.692 (3) | 0.062* | |
H2W2 | 0.929 (9) | 0.584 (3) | 0.7812 (19) | 0.062* | |
H3W1 | 0.507 (9) | 0.584 (3) | 0.5687 (17) | 0.065* | |
H3W2 | 0.343 (4) | 0.595 (3) | 0.615 (3) | 0.065* | |
H4W1 | 0.328 (10) | 0.604 (2) | 0.821 (3) | 0.070* | |
H4W2 | 0.411 (10) | 0.6366 (10) | 0.760 (4) | 0.070* | |
H5W1 | 0.300 (9) | 0.499 (2) | 0.884 (2) | 0.053* | |
H5W2 | 0.181 (5) | 0.462 (3) | 0.832 (3) | 0.053* | |
H6W1 | 0.111 (6) | 0.466 (3) | 0.683 (3) | 0.062* | |
H6W2 | 0.216 (9) | 0.460 (3) | 0.6138 (18) | 0.062* | |
H7W1 | 0.671 (12) | 0.4960 (19) | 0.908 (3) | 0.068* | |
H7W2 | 0.765 (11) | 0.551 (2) | 0.917 (3) | 0.068* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.02226 (16) | 0.02139 (15) | 0.02613 (15) | −0.00152 (8) | 0.00344 (10) | −0.00016 (8) |
S1 | 0.0314 (6) | 0.0219 (5) | 0.0281 (5) | −0.0001 (4) | 0.0056 (5) | 0.0008 (4) |
S2 | 0.0322 (6) | 0.0275 (5) | 0.0421 (7) | 0.0059 (4) | 0.0077 (5) | 0.0094 (5) |
N1 | 0.071 (3) | 0.029 (2) | 0.054 (3) | 0.013 (2) | 0.015 (3) | 0.0015 (19) |
O1 | 0.0308 (19) | 0.0297 (19) | 0.097 (3) | 0.0026 (14) | 0.014 (2) | 0.0124 (19) |
O2 | 0.0325 (18) | 0.0269 (17) | 0.046 (2) | −0.0015 (13) | 0.0028 (16) | 0.0035 (13) |
O3 | 0.045 (2) | 0.0270 (17) | 0.0396 (19) | −0.0081 (14) | 0.0012 (17) | 0.0024 (13) |
O4 | 0.045 (2) | 0.0304 (18) | 0.046 (2) | 0.0060 (14) | 0.0203 (18) | 0.0010 (14) |
O5 | 0.0366 (19) | 0.0398 (19) | 0.0306 (17) | −0.0026 (15) | −0.0067 (15) | 0.0045 (14) |
O6 | 0.058 (3) | 0.039 (2) | 0.111 (4) | 0.0104 (19) | 0.052 (3) | 0.013 (2) |
O7 | 0.050 (2) | 0.046 (2) | 0.051 (2) | −0.0036 (18) | −0.0177 (19) | 0.0184 (18) |
O8 | 0.047 (2) | 0.0280 (17) | 0.044 (2) | 0.0014 (15) | 0.0084 (17) | 0.0057 (14) |
O1W | 0.056 (2) | 0.0343 (18) | 0.0369 (19) | 0.0083 (17) | 0.0197 (18) | −0.0004 (15) |
O2W | 0.040 (2) | 0.051 (2) | 0.0329 (18) | −0.0190 (17) | 0.0018 (17) | 0.0052 (16) |
O3W | 0.041 (2) | 0.056 (2) | 0.0342 (19) | 0.0124 (17) | 0.0073 (17) | 0.0139 (16) |
O4W | 0.068 (3) | 0.0230 (17) | 0.053 (2) | 0.0015 (17) | 0.025 (2) | 0.0003 (15) |
O5W | 0.037 (2) | 0.0378 (19) | 0.0336 (18) | −0.0086 (15) | 0.0127 (16) | −0.0064 (14) |
O6W | 0.0309 (19) | 0.058 (2) | 0.0358 (19) | −0.0124 (17) | 0.0050 (16) | −0.0073 (17) |
O7W | 0.049 (2) | 0.054 (2) | 0.0305 (18) | −0.0204 (19) | −0.0043 (17) | 0.0038 (16) |
C1 | 0.046 (3) | 0.039 (3) | 0.050 (3) | 0.011 (2) | 0.014 (3) | 0.000 (2) |
C2 | 0.038 (3) | 0.034 (3) | 0.043 (3) | 0.004 (2) | 0.007 (2) | 0.0054 (19) |
C3 | 0.030 (2) | 0.028 (2) | 0.026 (2) | 0.0017 (17) | 0.0022 (19) | 0.0015 (16) |
C4 | 0.044 (3) | 0.030 (3) | 0.054 (3) | 0.000 (2) | 0.016 (3) | 0.002 (2) |
C5 | 0.063 (4) | 0.031 (3) | 0.062 (4) | −0.002 (2) | 0.019 (3) | 0.007 (2) |
C6 | 0.038 (3) | 0.024 (2) | 0.036 (2) | −0.0016 (18) | 0.011 (2) | 0.0021 (17) |
C7 | 0.023 (2) | 0.026 (2) | 0.028 (2) | −0.0005 (16) | 0.0018 (18) | 0.0004 (16) |
C8 | 0.030 (2) | 0.035 (2) | 0.034 (3) | −0.0053 (19) | 0.004 (2) | −0.0043 (18) |
C9 | 0.024 (2) | 0.042 (3) | 0.041 (3) | −0.0044 (19) | −0.003 (2) | −0.002 (2) |
C10 | 0.025 (2) | 0.035 (2) | 0.038 (3) | 0.0049 (18) | 0.001 (2) | 0.0040 (19) |
C11 | 0.026 (2) | 0.027 (2) | 0.027 (2) | 0.0015 (16) | 0.0068 (18) | −0.0006 (16) |
C12 | 0.027 (2) | 0.027 (2) | 0.024 (2) | 0.0047 (16) | 0.0026 (18) | 0.0022 (15) |
C13 | 0.033 (2) | 0.027 (2) | 0.036 (2) | −0.0018 (18) | 0.004 (2) | −0.0035 (18) |
C14 | 0.029 (2) | 0.033 (2) | 0.038 (3) | 0.0007 (19) | −0.002 (2) | −0.0013 (19) |
C15 | 0.027 (2) | 0.028 (2) | 0.037 (3) | 0.0024 (17) | 0.001 (2) | 0.0003 (17) |
C16 | 0.024 (2) | 0.027 (2) | 0.023 (2) | 0.0009 (16) | 0.0009 (17) | −0.0014 (15) |
Geometric parameters (Å, º) top
La1—O1 | 2.520 (4) | O6W—H6W1 | 0.85 (4) |
La1—O2 | 2.740 (3) | O6W—H6W2 | 0.85 (4) |
La1—O1W | 2.568 (3) | O7W—H7W1 | 0.86 (5) |
La1—O2W | 2.514 (4) | O7W—H7W2 | 0.85 (5) |
La1—O3W | 2.624 (4) | C1—C2 | 1.377 (7) |
La1—O4W | 2.524 (4) | C1—H1 | 0.9300 |
La1—O5W | 2.572 (3) | C2—C3 | 1.380 (6) |
La1—O6W | 2.513 (4) | C2—H2 | 0.9300 |
La1—O7W | 2.488 (4) | C3—C4 | 1.382 (7) |
S1—O3 | 1.466 (3) | C3—C6 | 1.502 (6) |
S1—O4 | 1.446 (3) | C4—C5 | 1.367 (8) |
S1—O5 | 1.455 (4) | C4—H4 | 0.9300 |
S1—C7 | 1.779 (4) | C5—H5 | 0.9300 |
S2—O6 | 1.438 (4) | C7—C8 | 1.363 (7) |
S2—O7 | 1.463 (4) | C7—C16 | 1.426 (6) |
S2—O8 | 1.459 (4) | C8—C9 | 1.401 (7) |
S2—C12 | 1.778 (4) | C8—H8 | 0.9300 |
N1—C1 | 1.339 (8) | C9—C10 | 1.361 (7) |
N1—C5 | 1.332 (8) | C9—H9 | 0.9300 |
O1—C6 | 1.250 (6) | C10—C11 | 1.420 (7) |
O2—C6 | 1.261 (6) | C10—H10 | 0.9300 |
O1W—H1W1 | 0.85 (4) | C11—C12 | 1.430 (6) |
O1W—H1W2 | 0.85 (5) | C11—C16 | 1.430 (6) |
O2W—H2W1 | 0.85 (6) | C12—C13 | 1.346 (7) |
O2W—H2W2 | 0.85 (4) | C13—C14 | 1.411 (7) |
O3W—H3W1 | 0.85 (4) | C13—H13 | 0.9300 |
O3W—H3W2 | 0.85 (4) | C14—C15 | 1.353 (7) |
O4W—H4W1 | 0.85 (5) | C14—H14 | 0.9300 |
O4W—H4W2 | 0.85 (3) | C15—C16 | 1.422 (6) |
O5W—H5W1 | 0.85 (4) | C15—H15 | 0.9300 |
O5W—H5W2 | 0.85 (4) | ||
O1—La1—O2 | 48.96 (11) | O6—S2—O7 | 112.8 (3) |
O1—La1—O1W | 79.11 (13) | O6—S2—O8 | 113.9 (3) |
O1—La1—O2W | 123.40 (13) | O6—S2—C12 | 107.9 (2) |
O1—La1—O3W | 138.36 (15) | O7—S2—C12 | 105.6 (2) |
O1—La1—O4W | 147.53 (12) | O8—S2—O7 | 110.0 (2) |
O1—La1—O5W | 74.25 (12) | O8—S2—C12 | 106.0 (2) |
O1—La1—O6W | 79.68 (14) | O1W—La1—C6 | 71.19 (13) |
O1—La1—O7W | 90.56 (15) | O2W—La1—C6 | 99.26 (13) |
O2—La1—O1W | 68.08 (12) | O3W—La1—C6 | 136.25 (12) |
O2—La1—O2W | 74.45 (13) | O4W—La1—C6 | 158.58 (14) |
O2—La1—O3W | 125.78 (11) | O5W—La1—C6 | 93.46 (12) |
O2—La1—O4W | 147.12 (14) | O6W—La1—C6 | 100.26 (14) |
O2—La1—O5W | 111.78 (11) | O7W—La1—C6 | 83.33 (15) |
O2—La1—O6W | 121.76 (13) | C1—C2—C3 | 118.5 (5) |
O2—La1—O7W | 75.40 (13) | C1—C2—H2 | 120.8 |
O1W—La1—O2W | 81.15 (13) | C2—C1—H1 | 118.0 |
O1W—La1—O3W | 65.09 (12) | C2—C3—C4 | 118.0 (4) |
O1W—La1—O4W | 129.50 (13) | C2—C3—C6 | 122.1 (4) |
O1W—La1—O5W | 140.47 (13) | C3—C2—H2 | 120.8 |
O1W—La1—O6W | 78.25 (13) | C3—C4—H4 | 120.2 |
O1W—La1—O7W | 139.23 (14) | C3—C6—La1 | 172.3 (4) |
O2W—La1—O3W | 72.86 (14) | C4—C3—C6 | 119.8 (4) |
O2W—La1—O4W | 81.05 (14) | C4—C5—H5 | 118.3 |
O2W—La1—O5W | 138.15 (12) | C5—N1—C1 | 116.7 (5) |
O2W—La1—O6W | 145.17 (13) | C5—C4—C3 | 119.6 (5) |
O2W—La1—O7W | 71.96 (12) | C5—C4—H4 | 120.2 |
O3W—La1—O4W | 64.55 (13) | C6—O1—La1 | 100.2 (3) |
O3W—La1—O5W | 121.53 (12) | C6—O2—La1 | 89.4 (3) |
O3W—La1—O6W | 73.06 (14) | C7—C8—C9 | 120.1 (4) |
O4W—La1—O5W | 73.37 (12) | C7—C8—H8 | 120.0 |
O4W—La1—O6W | 90.76 (15) | C7—C16—C11 | 117.4 (4) |
O4W—La1—O7W | 76.38 (15) | C8—C7—S1 | 117.5 (4) |
O5W—La1—O6W | 68.72 (12) | C8—C7—C16 | 121.8 (4) |
O5W—La1—O7W | 70.18 (13) | C8—C9—H9 | 119.7 |
O6W—La1—O7W | 138.89 (12) | C9—C8—H8 | 120.0 |
La1—O1W—H1W1 | 123 (4) | C9—C10—C11 | 121.1 (5) |
La1—O1W—H1W2 | 122 (4) | C9—C10—H10 | 119.5 |
La1—O2W—H2W1 | 128 (5) | C10—C9—C8 | 120.6 (5) |
La1—O2W—H2W2 | 114 (5) | C10—C9—H9 | 119.7 |
La1—O3W—H3W1 | 131 (4) | C10—C11—C12 | 123.3 (4) |
La1—O3W—H3W2 | 113 (4) | C10—C11—C16 | 119.1 (4) |
La1—O4W—H4W1 | 120 (4) | C11—C10—H10 | 119.5 |
La1—O4W—H4W2 | 129 (4) | C11—C12—S2 | 119.9 (3) |
La1—O5W—H5W1 | 117 (4) | C12—C11—C16 | 117.6 (4) |
La1—O5W—H5W2 | 131 (4) | C12—C13—C14 | 119.9 (4) |
La1—O6W—H6W1 | 127 (4) | C12—C13—H13 | 120.0 |
La1—O6W—H6W2 | 122 (4) | C13—C12—S2 | 118.1 (4) |
La1—O7W—H7W1 | 103 (4) | C13—C12—C11 | 122.0 (4) |
La1—O7W—H7W2 | 145 (4) | C13—C14—H14 | 119.7 |
N1—C5—C4 | 123.3 (5) | C14—C13—H13 | 120.0 |
N1—C5—H5 | 118.3 | C14—C15—C16 | 121.4 (4) |
N1—C1—C2 | 123.9 (5) | C14—C15—H15 | 119.3 |
N1—C1—H1 | 118.0 | C15—C14—C13 | 120.5 (5) |
O1—La1—C6 | 24.17 (12) | C15—C14—H14 | 119.7 |
O1—C6—La1 | 55.7 (2) | C15—C16—C7 | 124.2 (4) |
O1—C6—O2 | 121.3 (4) | C15—C16—C11 | 118.4 (4) |
O1—C6—C3 | 118.1 (4) | C16—C7—S1 | 120.6 (4) |
O2—La1—C6 | 24.82 (12) | C16—C15—H15 | 119.3 |
O2—C6—La1 | 65.7 (2) | H1W1—O1W—H1W2 | 110 (5) |
O2—C6—C3 | 120.6 (4) | H2W1—O2W—H2W2 | 118 (7) |
O3—S1—C7 | 105.0 (2) | H3W1—O3W—H3W2 | 109 (5) |
O4—S1—O3 | 112.5 (2) | H4W1—O4W—H4W2 | 109 (5) |
O4—S1—O5 | 112.6 (2) | H5W1—O5W—H5W2 | 108 (5) |
O4—S1—C7 | 106.3 (2) | H6W1—O6W—H6W2 | 108 (5) |
O5—S1—O3 | 112.0 (2) | H7W1—O7W—H7W2 | 110 (5) |
O5—S1—C7 | 107.9 (2) | ||
La1—O1—C6—O2 | 4.3 (6) | O5W—La1—O2—C6 | 44.9 (3) |
La1—O1—C6—C3 | −174.8 (4) | O5W—La1—C6—O1 | 37.0 (4) |
La1—O2—C6—O1 | −3.9 (5) | O5W—La1—C6—O2 | −139.0 (3) |
La1—O2—C6—C3 | 175.2 (4) | O6W—La1—O1—C6 | 148.0 (4) |
S1—C7—C8—C9 | −178.9 (3) | O6W—La1—O2—C6 | −32.9 (3) |
S1—C7—C16—C11 | 178.1 (3) | O6W—La1—C6—O1 | −32.0 (4) |
S1—C7—C16—C15 | −0.5 (6) | O6W—La1—C6—O2 | 152.0 (3) |
S2—C12—C13—C14 | 179.6 (3) | O7W—La1—O1—C6 | −72.2 (4) |
N1—C1—C2—C3 | −0.7 (10) | O7W—La1—O2—C6 | 106.1 (3) |
O1—La1—O2—C6 | 2.2 (3) | O7W—La1—C6—O1 | 106.5 (4) |
O1—La1—C6—O2 | −176.0 (5) | O7W—La1—C6—O2 | −69.4 (3) |
O2—La1—O1—C6 | −2.2 (3) | C1—N1—C5—C4 | 2.5 (11) |
O2—La1—C6—O1 | 176.0 (5) | C1—C2—C3—C4 | 1.7 (8) |
O3—S1—C7—C8 | −11.5 (4) | C1—C2—C3—C6 | −174.6 (5) |
O3—S1—C7—C16 | 170.6 (3) | C2—C3—C4—C5 | −0.7 (9) |
O4—S1—C7—C8 | 107.9 (4) | C2—C3—C6—O1 | 156.0 (5) |
O4—S1—C7—C16 | −70.0 (4) | C2—C3—C6—O2 | −23.1 (7) |
O5—S1—C7—C8 | −131.1 (4) | C3—C4—C5—N1 | −1.5 (11) |
O5—S1—C7—C16 | 51.0 (4) | C4—C3—C6—O1 | −20.2 (7) |
O6—S2—C12—C11 | 67.3 (4) | C4—C3—C6—O2 | 160.7 (5) |
O6—S2—C12—C13 | −113.9 (4) | C5—N1—C1—C2 | −1.4 (10) |
O7—S2—C12—C11 | −53.6 (4) | C6—C3—C4—C5 | 175.7 (5) |
O7—S2—C12—C13 | 125.2 (4) | C7—C8—C9—C10 | 0.7 (7) |
O8—S2—C12—C11 | −170.2 (3) | C8—C7—C16—C11 | 0.3 (6) |
O8—S2—C12—C13 | 8.5 (4) | C8—C7—C16—C15 | −178.3 (4) |
O1W—La1—O1—C6 | 68.1 (3) | C8—C9—C10—C11 | 0.3 (7) |
O1W—La1—O2—C6 | −92.4 (3) | C9—C10—C11—C12 | 179.2 (4) |
O1W—La1—C6—O1 | −105.7 (4) | C9—C10—C11—C16 | −1.0 (7) |
O1W—La1—C6—O2 | 78.3 (3) | C10—C11—C12—S2 | 0.2 (6) |
O2W—La1—O1—C6 | −3.6 (4) | C10—C11—C12—C13 | −178.6 (4) |
O2W—La1—O2—C6 | −179.0 (3) | C10—C11—C16—C7 | 0.7 (6) |
O2W—La1—C6—O1 | 177.0 (3) | C10—C11—C16—C15 | 179.4 (4) |
O2W—La1—C6—O2 | 1.0 (3) | C11—C12—C13—C14 | −1.7 (7) |
O3W—La1—O1—C6 | 98.6 (4) | C12—C11—C16—C7 | −179.5 (4) |
O3W—La1—O2—C6 | −124.2 (3) | C12—C11—C16—C15 | −0.8 (6) |
O3W—La1—C6—O1 | −108.2 (4) | C12—C13—C14—C15 | 0.9 (7) |
O3W—La1—C6—O2 | 75.9 (3) | C13—C14—C15—C16 | 0.0 (7) |
O4W—La1—O1—C6 | −137.2 (3) | C14—C15—C16—C7 | 178.6 (4) |
O4W—La1—O2—C6 | 137.7 (3) | C14—C15—C16—C11 | 0.0 (6) |
O4W—La1—C6—O1 | 87.9 (5) | C16—C7—C8—C9 | −1.0 (7) |
O4W—La1—C6—O2 | −88.1 (4) | C16—C11—C12—S2 | −179.7 (3) |
O5W—La1—O1—C6 | −141.4 (4) | C16—C11—C12—C13 | 1.6 (6) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O4i | 0.85 (4) | 1.90 (5) | 2.726 (5) | 162 (5) |
O1W—H1W2···O3 | 0.85 (5) | 1.95 (5) | 2.789 (5) | 171 (7) |
O2W—H2W1···O5 | 0.85 (6) | 1.91 (6) | 2.747 (5) | 172 (7) |
O2W—H2W2···O7ii | 0.85 (4) | 1.96 (4) | 2.800 (6) | 175 (7) |
O3W—H3W1···O3 | 0.85 (4) | 2.41 (4) | 3.111 (5) | 140 (5) |
O3W—H3W2···O5iii | 0.85 (4) | 2.03 (3) | 2.878 (5) | 173 (6) |
O4W—H4W1···O7iv | 0.85 (5) | 1.95 (3) | 2.755 (6) | 158 (7) |
O4W—H4W2···N1v | 0.85 (3) | 1.95 (4) | 2.783 (6) | 168 (7) |
O5W—H5W1···O8iv | 0.85 (4) | 1.99 (4) | 2.833 (5) | 177 (6) |
O5W—H5W2···O2iii | 0.85 (4) | 2.12 (3) | 2.891 (5) | 151 (6) |
O6W—H6W1···O2iii | 0.85 (4) | 1.97 (5) | 2.791 (5) | 164 (7) |
O6W—H6W2···O3vi | 0.85 (4) | 1.91 (4) | 2.757 (5) | 175 (7) |
O7W—H7W1···O8vii | 0.85 (5) | 1.95 (4) | 2.682 (5) | 143 (6) |
O7W—H7W2···O6ii | 0.86 (5) | 2.40 (3) | 3.211 (7) | 160 (7) |
O7W—H7W2···O7ii | 0.85 (5) | 2.51 (6) | 2.998 (6) | 117 (5) |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) x+1/2, −y+3/2, z+1/2; (iii) x−1, y, z; (iv) x−1/2, −y+3/2, z+1/2; (v) −x+3/2, y+1/2, −z+3/2; (vi) −x+1, −y+1, −z+1; (vii) −x+3/2, y−1/2, −z+3/2. |
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