Download citation
Download citation
link to html
In the title complex, [La2(C10H10NO3)2(C12H8N2)4(H2O)6](C10H10NO3)2(NO3)2·2H2O, each LaIII ion is nine-coordinated by four N atoms from two bidentate 1,10-phenanthroline ligands and by five O atoms (two from N-acetyl-N-phenyl­glycinate ligands and three from water mol­ecules). The LaIII cations, which exhibit distorted tricapped trigonal prismatic coordination, are bridged by two N-acetyl-N-phenyl­glycinate ligands into a dimeric structure, generated by inversion symmetry. The crystal structure is stabilized by a three-dimensional hydrogen-bond network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021002/hb6082sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021002/hb6082Isup2.hkl
Contains datablock I

CCDC reference: 251622

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.032
  • wR factor = 0.083
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.07 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C9 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C5 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for N7 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C5 -C10 1.37 Ang. PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ...... C4 PLAT731_ALERT_1_C Bond Calc 0.89(3), Rep 0.893(10) ...... 3.00 su-Rat O4 -H1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.90(3), Rep 0.898(10) ...... 3.00 su-Rat O4 -H2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.90(3), Rep 0.896(10) ...... 3.00 su-Rat O5 -H4 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.90(4), Rep 0.897(10) ...... 4.00 su-Rat O6 -H5 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.90(3), Rep 0.902(10) ...... 3.00 su-Rat O13 -H15 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.91(4), Rep 0.901(10) ...... 4.00 su-Rat O13 -H16 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.89(3), Rep 0.893(10) ...... 3.00 su-Rat O4 -H1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.90(3), Rep 0.898(10) ...... 3.00 su-Rat O4 -H2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.90(3), Rep 0.896(10) ...... 3.00 su-Rat O5 -H4 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.90(4), Rep 0.897(10) ...... 4.00 su-Rat O6 -H5 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.90(3), Rep 0.902(10) ...... 3.00 su-Rat O13 -H15 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.91(4), Rep 0.901(10) ...... 4.00 su-Rat O13 -H16 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.72(3), Rep 1.720(11) ...... 2.73 su-Rat H2 -O7 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.88(4), Rep 1.879(17) ...... 2.35 su-Rat H5 -O11 1.555 2.666 PLAT736_ALERT_1_C H...A Calc 2.01(3), Rep 2.015(12) ...... 2.50 su-Rat H15 -O12 1.555 2.666
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 16 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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, 1997b); software used to prepare material for publication: SHELXTL.

Bis(µ-N-acetyl-N-phenylglycinato-κ2O:O')bis[triaqua(1,10-phenanthroline- κ2N,N')lanthanum(III)] bis(µ-N-acetyl-N-phenylglycinate) dinitrate dihydrate top
Crystal data top
[La2(C10H10NO3)2(C12H8N2)4(H2O)6](C10H10NO3)2(NO3)2·2H2OZ = 1
Mr = 2035.54F(000) = 1036
Triclinic, P1Dx = 1.524 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.4722 (19) ÅCell parameters from 6354 reflections
b = 14.271 (2) Åθ = 2.4–27.8°
c = 14.986 (2) ŵ = 1.04 mm1
α = 66.966 (2)°T = 298 K
β = 86.448 (2)°Block, yellow
γ = 79.303 (2)°0.45 × 0.37 × 0.19 mm
V = 2218.6 (6) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
7742 independent reflections
Radiation source: fine-focus sealed tube6642 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
φ and ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Siemens, 1996)
h = 1313
Tmin = 0.653, Tmax = 0.828k = 1616
11765 measured reflectionsl = 1417
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: difmap and geom
wR(F2) = 0.083H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0434P)2 + 1.4707P]
where P = (Fo2 + 2Fc2)/3
7742 reflections(Δ/σ)max = 0.001
610 parametersΔρmax = 0.82 e Å3
12 restraintsΔρmin = 0.45 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
La10.879649 (16)0.170938 (14)0.150180 (13)0.02839 (7)
N11.0577 (2)0.2468 (2)0.16427 (19)0.0352 (6)
N20.9673 (3)0.0224 (2)0.3227 (2)0.0380 (7)
N31.1205 (2)0.1005 (2)0.17514 (19)0.0340 (6)
N40.7033 (3)0.2232 (2)0.0147 (2)0.0423 (7)
N50.7743 (3)0.3805 (2)0.0481 (2)0.0441 (7)
N60.3312 (2)0.2135 (2)0.40713 (19)0.0326 (6)
N70.2182 (3)0.5549 (2)0.6955 (2)0.0416 (7)
O10.9291 (2)0.02147 (17)0.10807 (17)0.0406 (6)
O20.8432 (2)0.1170 (2)0.1682 (2)0.0564 (7)
O31.0306 (2)0.23997 (18)0.01428 (16)0.0374 (5)
O40.7284 (2)0.05162 (19)0.21712 (19)0.0435 (6)
O50.7396 (2)0.2262 (2)0.2606 (2)0.0496 (7)
O60.9854 (2)0.2713 (2)0.2185 (2)0.0459 (6)
O70.5632 (2)0.03808 (19)0.34780 (19)0.0509 (7)
O80.5170 (2)0.2097 (2)0.2835 (2)0.0510 (7)
O90.2104 (2)0.2224 (2)0.29035 (19)0.0504 (7)
O100.2875 (3)0.6159 (3)0.6730 (3)0.0955 (12)
O110.1137 (3)0.5849 (3)0.7068 (3)0.0861 (11)
O120.2540 (4)0.4658 (3)0.7045 (3)0.0894 (11)
O130.7605 (3)0.7268 (3)0.1313 (2)0.0764 (10)
C10.9296 (3)0.0742 (3)0.1367 (2)0.0357 (8)
C21.0506 (3)0.1351 (2)0.1284 (3)0.0372 (8)
H2A1.07320.11030.06080.045*
H2B1.10810.12050.16380.045*
C31.0436 (3)0.2918 (2)0.1030 (2)0.0332 (7)
C41.0443 (4)0.4055 (3)0.1437 (3)0.0469 (9)
H4A1.05510.43250.21280.070*
H4B1.10800.43860.11580.070*
H4C0.97020.41840.12860.070*
C51.0857 (3)0.3050 (3)0.2657 (2)0.0407 (8)
C61.2011 (4)0.3463 (4)0.2932 (4)0.0710 (13)
H61.26030.33730.24680.085*
C71.2296 (6)0.4017 (5)0.3902 (5)0.100 (2)
H71.30820.43060.40880.120*
C81.1444 (8)0.4142 (5)0.4581 (4)0.105 (2)
H81.16400.45120.52330.126*
C91.0316 (8)0.3727 (5)0.4306 (4)0.115 (3)
H90.97340.38090.47770.138*
C100.9986 (5)0.3176 (4)0.3335 (3)0.0796 (16)
H100.91950.29020.31540.096*
C111.1968 (3)0.1391 (3)0.1066 (3)0.0464 (9)
H111.16710.19260.04930.056*
C121.3191 (3)0.1044 (4)0.1152 (3)0.0567 (11)
H121.36910.13530.06530.068*
C131.3639 (3)0.0249 (4)0.1976 (3)0.0562 (11)
H131.44520.00060.20480.067*
C141.2872 (3)0.0203 (3)0.2717 (3)0.0428 (9)
C151.1650 (3)0.0207 (2)0.2584 (2)0.0340 (8)
C161.0849 (3)0.0208 (3)0.3349 (2)0.0356 (8)
C171.1290 (4)0.1043 (3)0.4210 (3)0.0472 (9)
C181.0479 (4)0.1411 (3)0.4948 (3)0.0617 (12)
H181.07350.19700.55190.074*
C190.9325 (4)0.0955 (3)0.4829 (3)0.0592 (11)
H190.87870.11810.53240.071*
C200.8953 (4)0.0143 (3)0.3957 (3)0.0488 (10)
H200.81550.01580.38820.059*
C211.3284 (4)0.1045 (3)0.3600 (3)0.0588 (11)
H211.40900.13170.36850.071*
C221.2532 (4)0.1449 (3)0.4308 (3)0.0634 (12)
H221.28230.20030.48720.076*
C230.6688 (4)0.1486 (4)0.0029 (3)0.0532 (10)
H230.70610.08080.03110.064*
C240.5796 (4)0.1658 (5)0.0697 (3)0.0707 (14)
H240.55780.11070.07920.085*
C250.5254 (4)0.2638 (5)0.1201 (4)0.0754 (15)
H250.46550.27670.16460.091*
C260.5592 (3)0.3458 (4)0.1055 (3)0.0605 (12)
C270.6500 (3)0.3224 (3)0.0361 (3)0.0437 (9)
C280.6877 (3)0.4044 (3)0.0196 (3)0.0448 (9)
C290.6364 (4)0.5080 (3)0.0762 (3)0.0594 (12)
C300.6769 (5)0.5862 (4)0.0602 (4)0.0777 (16)
H300.64520.65500.09600.093*
C310.7621 (5)0.5624 (3)0.0072 (4)0.0780 (15)
H310.78970.61420.01830.094*
C320.8081 (5)0.4576 (3)0.0603 (3)0.0634 (12)
H320.86610.44200.10710.076*
C330.5090 (4)0.4518 (5)0.1596 (4)0.0828 (17)
H330.44990.46750.20560.099*
C340.5453 (4)0.5279 (4)0.1454 (3)0.0784 (17)
H340.51060.59600.18140.094*
C350.5015 (3)0.1220 (3)0.3410 (2)0.0365 (8)
C360.3972 (3)0.1140 (3)0.4110 (2)0.0356 (8)
H36A0.34310.07690.39670.043*
H36B0.42720.07360.47660.043*
C370.2425 (3)0.2629 (3)0.3418 (2)0.0359 (8)
C380.1817 (4)0.3676 (3)0.3354 (3)0.0587 (11)
H38A0.12080.39450.28620.088*
H38B0.23840.41330.31920.088*
H38C0.14670.36220.39680.088*
C390.3702 (3)0.2579 (3)0.4690 (3)0.0360 (8)
C400.4537 (3)0.3206 (3)0.4380 (3)0.0451 (9)
H400.48690.33410.37700.054*
C410.4890 (4)0.3641 (3)0.4980 (3)0.0554 (11)
H410.54510.40740.47710.066*
C420.4401 (4)0.3426 (4)0.5887 (4)0.0672 (13)
H420.46330.37180.62890.081*
C430.3585 (4)0.2792 (4)0.6198 (3)0.0708 (14)
H430.32580.26580.68100.085*
C440.3234 (4)0.2342 (3)0.5609 (3)0.0546 (10)
H440.26950.18900.58310.065*
H10.751 (3)0.0094 (16)0.212 (3)0.065*
H20.670 (3)0.045 (3)0.261 (2)0.065*
H30.6620 (13)0.222 (3)0.261 (3)0.065*
H40.746 (3)0.276 (2)0.282 (3)0.065*
H50.946 (3)0.307 (3)0.252 (3)0.065*
H141.0631 (10)0.261 (3)0.231 (3)0.065*
H150.759 (4)0.6698 (19)0.1859 (18)0.065*
H160.800 (3)0.769 (2)0.145 (3)0.065*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
La10.02920 (11)0.02427 (11)0.02977 (11)0.00269 (7)0.00187 (7)0.00899 (8)
N10.0427 (17)0.0271 (15)0.0305 (15)0.0004 (12)0.0015 (12)0.0083 (12)
N20.0383 (16)0.0380 (17)0.0313 (16)0.0072 (13)0.0011 (13)0.0062 (13)
N30.0333 (15)0.0346 (16)0.0308 (15)0.0042 (12)0.0008 (12)0.0101 (13)
N40.0360 (16)0.0491 (19)0.0423 (18)0.0065 (14)0.0055 (13)0.0176 (15)
N50.057 (2)0.0328 (16)0.0383 (17)0.0028 (14)0.0074 (15)0.0131 (14)
N60.0285 (14)0.0318 (15)0.0370 (16)0.0002 (12)0.0029 (12)0.0147 (13)
N70.0463 (19)0.0423 (19)0.0415 (18)0.0048 (15)0.0011 (14)0.0231 (15)
O10.0532 (15)0.0238 (12)0.0443 (14)0.0066 (11)0.0082 (11)0.0138 (11)
O20.0444 (16)0.0345 (14)0.090 (2)0.0119 (12)0.0150 (14)0.0232 (14)
O30.0424 (14)0.0340 (13)0.0286 (13)0.0044 (10)0.0009 (10)0.0054 (10)
O40.0432 (15)0.0385 (14)0.0546 (17)0.0132 (12)0.0149 (12)0.0235 (13)
O50.0428 (15)0.0471 (16)0.0686 (19)0.0128 (13)0.0161 (13)0.0330 (14)
O60.0351 (14)0.0517 (16)0.0611 (17)0.0026 (12)0.0093 (12)0.0335 (14)
O70.0471 (15)0.0399 (15)0.0559 (17)0.0029 (12)0.0140 (12)0.0148 (13)
O80.0431 (15)0.0371 (15)0.0614 (18)0.0052 (12)0.0154 (13)0.0099 (13)
O90.0430 (15)0.0604 (17)0.0529 (17)0.0057 (13)0.0111 (12)0.0273 (14)
O100.087 (3)0.095 (3)0.134 (4)0.050 (2)0.033 (2)0.065 (3)
O110.052 (2)0.114 (3)0.120 (3)0.0082 (19)0.0111 (19)0.080 (3)
O120.119 (3)0.048 (2)0.103 (3)0.004 (2)0.013 (2)0.0367 (19)
O130.083 (2)0.083 (3)0.071 (2)0.039 (2)0.0004 (19)0.0278 (19)
C10.044 (2)0.0305 (19)0.0320 (19)0.0033 (16)0.0029 (15)0.0131 (15)
C20.044 (2)0.0288 (18)0.037 (2)0.0071 (15)0.0073 (15)0.0112 (15)
C30.0329 (18)0.0280 (17)0.0315 (19)0.0006 (14)0.0023 (14)0.0063 (15)
C40.064 (3)0.0290 (19)0.043 (2)0.0081 (17)0.0013 (18)0.0082 (16)
C50.055 (2)0.0328 (19)0.0330 (19)0.0067 (17)0.0024 (17)0.0120 (16)
C60.058 (3)0.081 (3)0.063 (3)0.012 (3)0.015 (2)0.014 (3)
C70.113 (5)0.094 (5)0.084 (4)0.020 (4)0.058 (4)0.013 (4)
C80.196 (8)0.072 (4)0.042 (3)0.018 (5)0.042 (4)0.012 (3)
C90.180 (7)0.096 (5)0.037 (3)0.005 (5)0.023 (4)0.007 (3)
C100.084 (4)0.085 (4)0.040 (3)0.011 (3)0.015 (2)0.005 (2)
C110.042 (2)0.052 (2)0.038 (2)0.0059 (18)0.0009 (17)0.0112 (18)
C120.040 (2)0.078 (3)0.054 (3)0.016 (2)0.0110 (19)0.026 (2)
C130.033 (2)0.074 (3)0.067 (3)0.003 (2)0.005 (2)0.038 (3)
C140.038 (2)0.039 (2)0.051 (2)0.0039 (16)0.0086 (17)0.0211 (18)
C150.0350 (18)0.0283 (17)0.039 (2)0.0001 (14)0.0072 (15)0.0147 (15)
C160.0395 (19)0.0285 (17)0.0354 (19)0.0033 (15)0.0068 (15)0.0089 (15)
C170.055 (2)0.034 (2)0.044 (2)0.0044 (18)0.0121 (18)0.0052 (17)
C180.081 (3)0.047 (2)0.042 (2)0.020 (2)0.013 (2)0.0054 (19)
C190.069 (3)0.061 (3)0.039 (2)0.029 (2)0.003 (2)0.004 (2)
C200.047 (2)0.054 (2)0.038 (2)0.0140 (19)0.0038 (17)0.0080 (18)
C210.044 (2)0.055 (3)0.069 (3)0.012 (2)0.018 (2)0.021 (2)
C220.065 (3)0.045 (2)0.060 (3)0.006 (2)0.025 (2)0.001 (2)
C230.047 (2)0.065 (3)0.055 (3)0.014 (2)0.0007 (19)0.029 (2)
C240.058 (3)0.107 (4)0.063 (3)0.035 (3)0.001 (2)0.042 (3)
C250.046 (3)0.125 (5)0.057 (3)0.017 (3)0.014 (2)0.035 (3)
C260.034 (2)0.092 (4)0.043 (2)0.003 (2)0.0053 (18)0.019 (2)
C270.0278 (18)0.060 (3)0.0324 (19)0.0044 (17)0.0001 (15)0.0123 (18)
C280.041 (2)0.047 (2)0.033 (2)0.0101 (17)0.0019 (16)0.0085 (17)
C290.063 (3)0.051 (3)0.040 (2)0.020 (2)0.004 (2)0.006 (2)
C300.111 (4)0.039 (3)0.056 (3)0.020 (3)0.002 (3)0.004 (2)
C310.127 (5)0.036 (2)0.066 (3)0.006 (3)0.003 (3)0.018 (2)
C320.098 (4)0.036 (2)0.051 (3)0.003 (2)0.012 (2)0.013 (2)
C330.048 (3)0.115 (5)0.055 (3)0.020 (3)0.020 (2)0.013 (3)
C340.066 (3)0.078 (4)0.050 (3)0.033 (3)0.009 (2)0.001 (3)
C350.0288 (17)0.041 (2)0.038 (2)0.0035 (15)0.0004 (14)0.0139 (17)
C360.0340 (18)0.0334 (18)0.0369 (19)0.0019 (15)0.0004 (15)0.0127 (15)
C370.0308 (18)0.0358 (19)0.0375 (19)0.0066 (15)0.0012 (15)0.0103 (16)
C380.054 (3)0.042 (2)0.071 (3)0.0104 (19)0.022 (2)0.017 (2)
C390.0307 (18)0.0369 (19)0.042 (2)0.0033 (15)0.0046 (15)0.0199 (16)
C400.044 (2)0.046 (2)0.048 (2)0.0096 (17)0.0045 (17)0.0188 (18)
C410.050 (2)0.048 (2)0.075 (3)0.0070 (19)0.012 (2)0.030 (2)
C420.064 (3)0.082 (3)0.073 (3)0.001 (3)0.017 (2)0.053 (3)
C430.068 (3)0.106 (4)0.059 (3)0.016 (3)0.009 (2)0.055 (3)
C440.052 (2)0.070 (3)0.050 (2)0.015 (2)0.0090 (19)0.033 (2)
Geometric parameters (Å, º) top
La1—O12.415 (2)C11—C121.395 (5)
La1—O52.483 (2)C11—H110.9300
La1—O3i2.503 (2)C12—C131.358 (6)
La1—O42.542 (2)C12—H120.9300
La1—O62.553 (2)C13—C141.397 (6)
La1—N22.726 (3)C13—H130.9300
La1—N42.745 (3)C14—C151.409 (5)
La1—N32.755 (3)C14—C211.428 (6)
La1—N52.838 (3)C15—C161.432 (5)
N1—C31.341 (4)C16—C171.413 (5)
N1—C51.442 (4)C17—C181.401 (6)
N1—C21.458 (4)C17—C221.428 (6)
N2—C201.324 (5)C18—C191.352 (6)
N2—C161.366 (4)C18—H180.9300
N3—C111.322 (4)C19—C201.390 (5)
N3—C151.365 (4)C19—H190.9300
N4—C231.322 (5)C20—H200.9300
N4—C271.361 (5)C21—C221.340 (6)
N5—C321.311 (5)C21—H210.9300
N5—C281.365 (5)C22—H220.9300
N6—C371.344 (4)C23—C241.397 (6)
N6—C391.441 (4)C23—H230.9300
N6—C361.461 (4)C24—C251.350 (7)
N7—O121.218 (4)C24—H240.9300
N7—O111.221 (4)C25—C261.396 (7)
N7—O101.223 (4)C25—H250.9300
O1—C11.260 (4)C26—C271.419 (5)
O2—C11.233 (4)C26—C331.432 (7)
O3—C31.245 (4)C27—C281.429 (6)
O3—La1i2.503 (2)C28—C291.417 (5)
O4—H10.893 (10)C29—C301.391 (7)
O4—H20.898 (10)C29—C341.429 (7)
O5—H30.903 (10)C30—C311.350 (7)
O5—H40.896 (10)C30—H300.9300
O6—H50.897 (10)C31—C321.405 (6)
O6—H140.896 (10)C31—H310.9300
O7—C351.243 (4)C32—H320.9300
O8—C351.248 (4)C33—C341.326 (8)
O9—C371.237 (4)C33—H330.9300
O13—H150.902 (10)C34—H340.9300
O13—H160.901 (10)C35—C361.533 (5)
C1—C21.520 (5)C36—H36A0.9700
C2—H2A0.9700C36—H36B0.9700
C2—H2B0.9700C37—C381.497 (5)
C3—C41.492 (5)C38—H38A0.9600
C4—H4A0.9600C38—H38B0.9600
C4—H4B0.9600C38—H38C0.9600
C4—H4C0.9600C39—C401.369 (5)
C5—C61.363 (6)C39—C441.383 (5)
C5—C101.364 (6)C40—C411.390 (5)
C6—C71.382 (7)C40—H400.9300
C6—H60.9300C41—C421.378 (6)
C7—C81.350 (9)C41—H410.9300
C7—H70.9300C42—C431.357 (7)
C8—C91.335 (9)C42—H420.9300
C8—H80.9300C43—C441.391 (6)
C9—C101.394 (7)C43—H430.9300
C9—H90.9300C44—H440.9300
C10—H100.9300
O1—La1—O5136.86 (9)C12—C11—H11118.0
O1—La1—O3i76.41 (8)C13—C12—C11118.8 (4)
O5—La1—O3i141.59 (8)C13—C12—H12120.6
O1—La1—O468.90 (8)C11—C12—H12120.6
O5—La1—O468.75 (8)C12—C13—C14119.7 (4)
O3i—La1—O4131.56 (8)C12—C13—H13120.2
O1—La1—O6137.74 (8)C14—C13—H13120.2
O5—La1—O672.64 (9)C13—C14—C15118.0 (3)
O3i—La1—O694.25 (8)C13—C14—C21122.5 (4)
O4—La1—O6134.11 (9)C15—C14—C21119.5 (4)
O1—La1—N279.01 (8)N3—C15—C14122.0 (3)
O5—La1—N281.15 (9)N3—C15—C16118.7 (3)
O3i—La1—N2132.32 (8)C14—C15—C16119.3 (3)
O4—La1—N272.77 (9)N2—C16—C17121.7 (3)
O6—La1—N277.72 (9)N2—C16—C15118.8 (3)
O1—La1—N481.82 (9)C17—C16—C15119.5 (3)
O5—La1—N491.60 (9)C18—C17—C16117.6 (4)
O3i—La1—N472.15 (8)C18—C17—C22123.0 (4)
O4—La1—N470.39 (9)C16—C17—C22119.4 (4)
O6—La1—N4135.01 (9)C19—C18—C17120.0 (4)
N2—La1—N4142.56 (9)C19—C18—H18120.0
O1—La1—N371.44 (8)C17—C18—H18120.0
O5—La1—N3127.88 (9)C18—C19—C20119.1 (4)
O3i—La1—N373.48 (8)C18—C19—H19120.5
O4—La1—N3122.56 (8)C20—C19—H19120.5
O6—La1—N366.42 (8)N2—C20—C19123.6 (4)
N2—La1—N360.12 (8)N2—C20—H20118.2
N4—La1—N3140.38 (8)C19—C20—H20118.2
O1—La1—N5134.17 (8)C22—C21—C14121.3 (4)
O5—La1—N571.85 (9)C22—C21—H21119.4
O3i—La1—N569.94 (8)C14—C21—H21119.4
O4—La1—N5113.09 (9)C21—C22—C17121.0 (4)
O6—La1—N576.00 (9)C21—C22—H22119.5
N2—La1—N5146.76 (8)C17—C22—H22119.5
N4—La1—N559.01 (9)N4—C23—C24123.7 (4)
N3—La1—N5124.35 (9)N4—C23—H23118.1
C3—N1—C5122.8 (3)C24—C23—H23118.1
C3—N1—C2120.2 (3)C25—C24—C23118.8 (5)
C5—N1—C2117.0 (3)C25—C24—H24120.6
C20—N2—C16117.9 (3)C23—C24—H24120.6
C20—N2—La1120.5 (2)C24—C25—C26120.1 (4)
C16—N2—La1121.4 (2)C24—C25—H25120.0
C11—N3—C15117.5 (3)C26—C25—H25120.0
C11—N3—La1122.0 (2)C25—C26—C27118.0 (4)
C15—N3—La1120.5 (2)C25—C26—C33122.8 (4)
C23—N4—C27118.2 (3)C27—C26—C33119.1 (5)
C23—N4—La1118.6 (3)N4—C27—C26121.3 (4)
C27—N4—La1123.2 (2)N4—C27—C28119.1 (3)
C32—N5—C28117.4 (3)C26—C27—C28119.6 (4)
C32—N5—La1122.8 (3)N5—C28—C29122.1 (4)
C28—N5—La1119.8 (2)N5—C28—C27118.9 (3)
C37—N6—C39122.8 (3)C29—C28—C27118.9 (4)
C37—N6—C36119.0 (3)C30—C29—C28117.6 (4)
C39—N6—C36118.1 (3)C30—C29—C34122.9 (4)
O12—N7—O11121.0 (4)C28—C29—C34119.5 (5)
O12—N7—O10119.5 (4)C31—C30—C29120.2 (4)
O11—N7—O10119.4 (4)C31—C30—H30119.9
C1—O1—La1145.1 (2)C29—C30—H30119.9
C3—O3—La1i149.2 (2)C30—C31—C32118.6 (5)
La1—O4—H1113 (2)C30—C31—H31120.7
La1—O4—H2136 (2)C32—C31—H31120.7
H1—O4—H2108 (2)N5—C32—C31124.1 (4)
La1—O5—H3121 (2)N5—C32—H32117.9
La1—O5—H4126 (2)C31—C32—H32117.9
H3—O5—H4108 (2)C34—C33—C26121.2 (5)
La1—O6—H5121 (2)C34—C33—H33119.4
La1—O6—H14127 (2)C26—C33—H33119.4
H5—O6—H14108 (2)C33—C34—C29121.6 (5)
H15—O13—H16108 (2)C33—C34—H34119.2
O2—C1—O1125.4 (3)C29—C34—H34119.2
O2—C1—C2121.7 (3)O7—C35—O8126.4 (3)
O1—C1—C2112.9 (3)O7—C35—C36115.1 (3)
N1—C2—C1115.3 (3)O8—C35—C36118.5 (3)
N1—C2—H2A108.4N6—C36—C35114.4 (3)
C1—C2—H2A108.4N6—C36—H36A108.7
N1—C2—H2B108.4C35—C36—H36A108.7
C1—C2—H2B108.4N6—C36—H36B108.7
H2A—C2—H2B107.5C35—C36—H36B108.7
O3—C3—N1120.8 (3)H36A—C36—H36B107.6
O3—C3—C4120.8 (3)O9—C37—N6121.3 (3)
N1—C3—C4118.3 (3)O9—C37—C38121.0 (3)
C3—C4—H4A109.5N6—C37—C38117.6 (3)
C3—C4—H4B109.5C37—C38—H38A109.5
H4A—C4—H4B109.5C37—C38—H38B109.5
C3—C4—H4C109.5H38A—C38—H38B109.5
H4A—C4—H4C109.5C37—C38—H38C109.5
H4B—C4—H4C109.5H38A—C38—H38C109.5
C6—C5—C10120.4 (4)H38B—C38—H38C109.5
C6—C5—N1118.9 (4)C40—C39—C44120.6 (3)
C10—C5—N1120.7 (4)C40—C39—N6120.6 (3)
C5—C6—C7119.6 (5)C44—C39—N6118.8 (3)
C5—C6—H6120.2C39—C40—C41119.9 (4)
C7—C6—H6120.2C39—C40—H40120.1
C8—C7—C6120.6 (6)C41—C40—H40120.1
C8—C7—H7119.7C42—C41—C40119.4 (4)
C6—C7—H7119.7C42—C41—H41120.3
C9—C8—C7119.3 (5)C40—C41—H41120.3
C9—C8—H8120.4C43—C42—C41120.6 (4)
C7—C8—H8120.4C43—C42—H42119.7
C8—C9—C10122.1 (6)C41—C42—H42119.7
C8—C9—H9119.0C42—C43—C44120.6 (4)
C10—C9—H9119.0C42—C43—H43119.7
C5—C10—C9118.0 (5)C44—C43—H43119.7
C5—C10—H10121.0C39—C44—C43118.9 (4)
C9—C10—H10121.0C39—C44—H44120.6
N3—C11—C12124.0 (4)C43—C44—H44120.6
N3—C11—H11118.0
O1—C1—C2—N1177.6 (3)
Symmetry code: (i) x+2, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H1···O20.89 (1)2.00 (2)2.855 (3)159 (3)
O4—H2···O70.90 (1)1.72 (1)2.616 (3)175 (4)
O5—H3···O80.90 (1)1.71 (1)2.598 (4)169 (4)
O5—H4···O10ii0.90 (1)1.89 (2)2.760 (4)164 (3)
O6—H5···O11ii0.90 (1)1.88 (2)2.744 (4)161 (4)
O6—H14···O9iii0.90 (1)1.84 (2)2.719 (3)165 (4)
O13—H15···O12ii0.90 (1)2.02 (1)2.910 (5)172 (3)
O13—H16···O2iv0.90 (1)1.95 (2)2.825 (4)164 (4)
Symmetry codes: (ii) x+1, y+1, z+1; (iii) x+1, y, z; (iv) x, y+1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds