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The Tb atom in the title compound, [Tb(NO3)3(C15H15NO2)2]·H2O, is coordinated by ten O atoms in a bicapped square-anti­prismatic environment. The organic ligand assumes a zwitterionic form in chelating to the metal atom through two O atoms; the three nitrate groups also exhibit chelating behavior.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054328/bt2224sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054328/bt2224Isup2.hkl
Contains datablock I

CCDC reference: 633635

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.030
  • wR factor = 0.081
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT731_ALERT_1_A Bond Calc 0.86(9), Rep 0.861(10) ...... 9.00 su-Ra O1W -H1W 1.555 1.555
Author Response: Artifact of rounding up the standard deviations.
PLAT735_ALERT_1_A D-H     Calc     0.86(9), Rep   0.860(10) ......       9.00 su-Ra
              O1W  -H1W     1.555   1.555
Author Response: Artifact of rounding up the standard deviations.

Alert level B PLAT731_ALERT_1_B Bond Calc 0.88(7), Rep 0.874(11) ...... 6.36 su-Ra O1W -H2W 1.555 1.555
Author Response: Artifact of rounding up the standard deviations.
PLAT732_ALERT_1_B Angle   Calc      107(8), Rep   107.0(17) ......       4.71 su-Ra
              H1W  -O1W  -H2W     1.555   1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.88(7), Rep   0.870(10) ......       7.00 su-Ra
              O1W  -H2W     1.555   1.555
Author Response: Artifact of rounding up the standard deviations.

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - N1 .. 6.40 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O4 - N3 .. 5.50 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Tb1 - O13 .. 6.98 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Tb1 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.846(10) ...... 3.00 su-Ra N4 -H4N 1.555 1.555
Author Response: Artifact of rounding up the standard deviations.
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.842(10) ......       3.00 su-Ra
              N5   -H5N     1.555   1.555
Author Response: Artifact of rounding up the standard deviations.
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              N4   -H4N     1.555   1.555
Author Response: Artifact of rounding up the standard deviations.
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.840(10) ......       3.00 su-Ra
              N5   -H5N     1.555   1.555
Author Response: Artifact of rounding up the standard deviations.

Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H32 N5 O14 Tb1 Atom count from _chemical_formula_moiety:C300 H302 N20 O461 Tb20 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 15 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 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: APEXII (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).

Bis{6-methoxy-2-[(4-methylphenylimino)methyl]phenol-κ2O,O'}tri(nitrato- κ2O,O')terbium(III) monohydrate top
Crystal data top
[Tb(NO3)3(C15H15NO2)2]·H2OZ = 2
Mr = 845.53F(000) = 848
Triclinic, P1Dx = 1.686 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.811 (2) ÅCell parameters from 6072 reflections
b = 9.976 (2) Åθ = 2.2–27.1°
c = 18.482 (4) ŵ = 2.20 mm1
α = 98.42 (3)°T = 293 K
β = 101.54 (3)°Block, red
γ = 105.90 (3)°0.35 × 0.09 × 0.08 mm
V = 1665.1 (6) Å3
Data collection top
Bruker APEX-II area-detector
diffractometer
7537 independent reflections
Radiation source: fine-focus sealed tube6796 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
φ and ω scansθmax = 27.5°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.513, Tmax = 0.844k = 1212
25200 measured reflectionsl = 2423
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0453P)2 + 0.6317P]
where P = (Fo2 + 2Fc2)/3
7537 reflections(Δ/σ)max = 0.001
469 parametersΔρmax = 0.64 e Å3
11 restraintsΔρmin = 0.82 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Tb10.465548 (14)0.311716 (14)0.750465 (8)0.03934 (6)
O10.5526 (3)0.5692 (3)0.75946 (16)0.0601 (7)
O20.3203 (3)0.4746 (3)0.71015 (17)0.0653 (7)
O30.4186 (5)0.6991 (4)0.7206 (2)0.1059 (13)
O40.4625 (3)0.3325 (3)0.61795 (14)0.0531 (6)
O50.2773 (2)0.1728 (3)0.63302 (14)0.0551 (6)
O60.3018 (4)0.1884 (4)0.52020 (16)0.0872 (10)
O70.5423 (3)0.1639 (3)0.83680 (16)0.0608 (6)
O80.6399 (3)0.3878 (3)0.88454 (15)0.0613 (7)
O90.6825 (4)0.2350 (4)0.95022 (16)0.0784 (9)
O130.5397 (2)0.0995 (2)0.67245 (14)0.0494 (5)
O120.7076 (2)0.3565 (2)0.74320 (13)0.0448 (5)
O110.3783 (2)0.4457 (3)0.86504 (14)0.0532 (6)
O100.2472 (2)0.1936 (2)0.77615 (13)0.0458 (5)
O1W0.6590 (7)0.9150 (8)0.8209 (5)0.166 (2)
H1W0.618 (9)0.961 (8)0.848 (5)0.199*
H2W0.592 (7)0.835 (6)0.796 (5)0.199*
N10.4282 (4)0.5828 (4)0.7291 (2)0.0632 (9)
N20.6239 (3)0.2628 (4)0.89266 (17)0.0534 (7)
N30.3455 (3)0.2296 (3)0.58766 (17)0.0518 (7)
N40.0092 (3)0.0305 (3)0.72147 (15)0.0419 (6)
H4N0.089 (2)0.021 (3)0.716 (2)0.053 (10)*
N50.9582 (3)0.5539 (3)0.77825 (15)0.0426 (6)
H5N0.8738 (19)0.522 (4)0.785 (2)0.049 (10)*
C11.2972 (6)1.0817 (5)0.9801 (3)0.0852 (14)
H1A1.39881.08750.99090.128*
H1B1.26561.08581.02600.128*
H1C1.28441.16020.95800.128*
C21.2081 (4)0.9442 (4)0.9259 (2)0.0589 (9)
C31.0750 (5)0.8660 (4)0.9336 (2)0.0689 (11)
H31.03940.90000.97310.083*
C40.9922 (4)0.7376 (4)0.8843 (2)0.0609 (9)
H40.90220.68680.89070.073*
C51.0441 (3)0.6861 (3)0.82598 (18)0.0423 (7)
C61.1767 (4)0.7639 (4)0.8164 (2)0.0530 (8)
H61.21150.73060.77640.064*
C71.2575 (4)0.8911 (4)0.8662 (2)0.0595 (9)
H71.34720.94240.85960.071*
C80.9944 (3)0.4752 (3)0.72781 (18)0.0428 (7)
H81.08700.50880.71960.051*
C90.9000 (3)0.3405 (3)0.68465 (17)0.0394 (6)
C100.9492 (4)0.2600 (4)0.63224 (19)0.0499 (8)
H101.04210.29700.62490.060*
C110.8622 (4)0.1294 (4)0.5928 (2)0.0543 (8)
H110.89470.07790.55760.065*
C120.7228 (4)0.0707 (4)0.60436 (19)0.0503 (8)
H120.66450.02000.57740.060*
C130.6726 (3)0.1457 (3)0.65492 (18)0.0405 (6)
C140.7587 (3)0.2851 (3)0.69617 (17)0.0376 (6)
C150.4519 (5)0.0444 (4)0.6395 (3)0.0753 (13)
H15A0.50930.10680.64920.113*
H15B0.41780.05480.58590.113*
H15C0.36960.06850.66110.113*
C160.2717 (5)0.5512 (5)0.5012 (3)0.0758 (12)
H16A0.37390.56120.48490.114*
H16B0.26070.63140.52200.114*
H16C0.22890.54700.45890.114*
C170.1960 (4)0.4162 (4)0.5605 (2)0.0541 (8)
C180.0620 (5)0.3225 (5)0.5597 (2)0.0679 (11)
H180.01610.34620.52250.082*
C190.0048 (4)0.1956 (4)0.6123 (2)0.0603 (9)
H190.09350.13400.61000.072*
C200.0620 (3)0.1616 (3)0.66825 (19)0.0435 (7)
C210.1941 (4)0.2532 (4)0.6712 (2)0.0512 (8)
H210.23850.23080.70930.061*
C220.2594 (4)0.3782 (4)0.6172 (2)0.0538 (8)
H220.34890.43870.61910.065*
C230.0423 (3)0.0287 (4)0.77273 (19)0.0463 (7)
H230.13510.01970.77680.056*
C240.0339 (3)0.1618 (3)0.82257 (18)0.0420 (7)
C250.0379 (4)0.2176 (4)0.8729 (2)0.0602 (10)
H250.13130.16460.87410.072*
C260.0284 (4)0.3479 (5)0.9196 (2)0.0659 (11)
H260.02010.38370.95230.079*
C270.1683 (4)0.4287 (4)0.9188 (2)0.0539 (8)
H270.21320.51780.95110.065*
C280.2395 (3)0.3765 (3)0.87062 (18)0.0423 (7)
C290.1761 (3)0.2417 (3)0.82120 (17)0.0380 (6)
C300.4524 (4)0.5847 (4)0.9127 (2)0.0582 (9)
H30A0.46640.57740.96470.087*
H30B0.39450.64660.90290.087*
H30C0.54590.62300.90240.087*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tb10.03028 (8)0.03759 (9)0.04522 (10)0.00399 (6)0.01102 (6)0.00445 (6)
O10.0642 (16)0.0408 (13)0.0778 (18)0.0082 (12)0.0363 (14)0.0108 (12)
O20.0548 (15)0.0690 (18)0.083 (2)0.0278 (14)0.0254 (14)0.0236 (15)
O30.158 (4)0.065 (2)0.137 (3)0.062 (2)0.076 (3)0.049 (2)
O40.0545 (14)0.0509 (14)0.0519 (14)0.0103 (11)0.0178 (11)0.0110 (11)
O50.0387 (12)0.0581 (15)0.0553 (14)0.0039 (11)0.0085 (11)0.0014 (12)
O60.122 (3)0.086 (2)0.0425 (16)0.039 (2)0.0001 (16)0.0043 (15)
O70.0572 (15)0.0584 (16)0.0616 (16)0.0092 (12)0.0108 (13)0.0196 (13)
O80.0640 (16)0.0652 (18)0.0509 (15)0.0266 (14)0.0067 (12)0.0010 (13)
O90.080 (2)0.114 (3)0.0531 (16)0.0470 (19)0.0125 (14)0.0279 (17)
O130.0399 (12)0.0398 (12)0.0596 (14)0.0017 (9)0.0129 (10)0.0034 (10)
O120.0313 (10)0.0461 (12)0.0501 (13)0.0073 (9)0.0121 (9)0.0036 (10)
O110.0409 (12)0.0490 (13)0.0589 (14)0.0019 (10)0.0186 (11)0.0067 (11)
O100.0369 (11)0.0433 (12)0.0545 (13)0.0059 (9)0.0208 (10)0.0022 (10)
O1W0.137 (4)0.158 (5)0.190 (6)0.024 (4)0.058 (4)0.015 (4)
N10.088 (3)0.059 (2)0.071 (2)0.0422 (19)0.048 (2)0.0276 (17)
N20.0436 (15)0.078 (2)0.0450 (16)0.0268 (15)0.0160 (13)0.0127 (16)
N30.0602 (18)0.0531 (17)0.0440 (16)0.0290 (15)0.0070 (14)0.0032 (13)
N40.0323 (13)0.0441 (14)0.0471 (15)0.0065 (11)0.0117 (11)0.0105 (12)
N50.0298 (12)0.0455 (15)0.0475 (15)0.0073 (11)0.0080 (11)0.0059 (12)
C10.093 (3)0.053 (2)0.075 (3)0.000 (2)0.009 (3)0.002 (2)
C20.063 (2)0.0406 (18)0.057 (2)0.0062 (16)0.0054 (18)0.0083 (16)
C30.079 (3)0.055 (2)0.064 (2)0.011 (2)0.023 (2)0.0046 (19)
C40.051 (2)0.054 (2)0.066 (2)0.0017 (17)0.0195 (18)0.0007 (18)
C50.0378 (15)0.0390 (16)0.0443 (17)0.0091 (13)0.0036 (13)0.0061 (13)
C60.0421 (17)0.050 (2)0.062 (2)0.0072 (15)0.0143 (15)0.0094 (17)
C70.0443 (19)0.047 (2)0.074 (3)0.0004 (15)0.0044 (17)0.0145 (18)
C80.0307 (14)0.0494 (18)0.0479 (18)0.0122 (13)0.0091 (13)0.0107 (14)
C90.0332 (14)0.0457 (17)0.0407 (16)0.0152 (12)0.0094 (12)0.0074 (13)
C100.0444 (17)0.061 (2)0.0488 (19)0.0210 (16)0.0179 (15)0.0078 (16)
C110.061 (2)0.057 (2)0.054 (2)0.0286 (18)0.0249 (17)0.0040 (17)
C120.056 (2)0.0410 (17)0.0489 (19)0.0157 (15)0.0076 (15)0.0014 (14)
C130.0371 (15)0.0397 (16)0.0432 (16)0.0122 (12)0.0078 (12)0.0070 (13)
C140.0346 (14)0.0399 (15)0.0389 (15)0.0142 (12)0.0078 (12)0.0070 (12)
C150.064 (3)0.0376 (19)0.112 (4)0.0007 (18)0.022 (2)0.013 (2)
C160.080 (3)0.063 (3)0.066 (3)0.013 (2)0.006 (2)0.007 (2)
C170.054 (2)0.0493 (19)0.054 (2)0.0159 (16)0.0038 (16)0.0089 (16)
C180.059 (2)0.079 (3)0.063 (2)0.021 (2)0.0228 (19)0.000 (2)
C190.0432 (18)0.066 (2)0.064 (2)0.0067 (17)0.0201 (17)0.0034 (19)
C200.0371 (15)0.0436 (17)0.0485 (18)0.0094 (13)0.0097 (13)0.0135 (14)
C210.0451 (18)0.0494 (19)0.055 (2)0.0054 (15)0.0178 (15)0.0108 (16)
C220.0476 (18)0.0473 (19)0.058 (2)0.0015 (15)0.0110 (16)0.0134 (16)
C230.0344 (15)0.0517 (19)0.0545 (19)0.0095 (13)0.0156 (14)0.0179 (15)
C240.0366 (15)0.0458 (17)0.0472 (17)0.0126 (13)0.0159 (13)0.0141 (14)
C250.0470 (19)0.065 (2)0.072 (2)0.0131 (17)0.0333 (18)0.0069 (19)
C260.064 (2)0.070 (3)0.072 (3)0.024 (2)0.040 (2)0.003 (2)
C270.056 (2)0.054 (2)0.054 (2)0.0194 (17)0.0216 (17)0.0031 (16)
C280.0387 (15)0.0471 (17)0.0419 (17)0.0125 (13)0.0122 (13)0.0104 (14)
C290.0356 (14)0.0426 (16)0.0397 (15)0.0137 (12)0.0130 (12)0.0134 (13)
C300.057 (2)0.0451 (19)0.059 (2)0.0053 (16)0.0103 (17)0.0055 (16)
Geometric parameters (Å, º) top
Tb1—O12.444 (3)C6—H60.9300
Tb1—O22.535 (3)C7—H70.9300
Tb1—O42.483 (2)C8—C91.417 (5)
Tb1—O52.481 (3)C8—H80.9300
Tb1—O72.471 (3)C9—C101.411 (4)
Tb1—O82.586 (3)C9—C141.415 (4)
Tb1—O102.322 (2)C10—C111.349 (5)
Tb1—O112.744 (2)C10—H100.9300
Tb1—O122.328 (2)C11—C121.404 (5)
Tb1—O132.731 (2)C11—H110.9300
O1—N11.289 (4)C12—C131.363 (5)
O2—N11.234 (5)C12—H120.9300
O3—N11.219 (4)C13—C141.420 (4)
O4—N31.271 (4)C15—H15A0.9600
O5—N31.276 (4)C15—H15B0.9600
O6—N31.203 (4)C15—H15C0.9600
O7—N21.272 (4)C16—C171.503 (5)
O8—N21.248 (4)C16—H16A0.9600
O9—N21.212 (4)C16—H16B0.9600
O13—C131.379 (4)C16—H16C0.9600
O13—C151.425 (4)C17—C221.379 (5)
O12—C141.305 (4)C17—C181.393 (6)
O11—C281.380 (4)C18—C191.381 (6)
O11—C301.435 (4)C18—H180.9300
O10—C291.307 (4)C19—C201.380 (5)
O1W—H1W0.861 (10)C19—H190.9300
O1W—H2W0.874 (11)C20—C211.383 (4)
N4—C231.301 (4)C21—C221.379 (5)
N4—C201.419 (4)C21—H210.9300
N4—H4N0.846 (10)C22—H220.9300
N5—C81.298 (4)C23—C241.411 (5)
N5—C51.407 (4)C23—H230.9300
N5—H5N0.842 (10)C24—C291.412 (4)
C1—C21.497 (5)C24—C251.414 (5)
C1—H1A0.9600C25—C261.356 (6)
C1—H1B0.9600C25—H250.9300
C1—H1C0.9600C26—C271.393 (5)
C2—C31.372 (6)C26—H260.9300
C2—C71.383 (6)C27—C281.366 (5)
C3—C41.386 (5)C27—H270.9300
C3—H30.9300C28—C291.408 (4)
C4—C51.373 (5)C30—H30A0.9600
C4—H40.9300C30—H30B0.9600
C5—C61.380 (4)C30—H30C0.9600
C6—C71.379 (5)
O10—Tb1—O12157.27 (9)C3—C4—H4120.2
O10—Tb1—O1123.77 (9)C4—C5—C6119.6 (3)
O12—Tb1—O176.16 (9)C4—C5—N5117.7 (3)
O10—Tb1—O777.42 (9)C6—C5—N5122.7 (3)
O12—Tb1—O780.88 (9)C7—C6—C5119.9 (4)
O1—Tb1—O7130.57 (10)C7—C6—H6120.1
O10—Tb1—O568.44 (9)C5—C6—H6120.1
O12—Tb1—O5115.53 (8)C6—C7—C2121.4 (3)
O1—Tb1—O5115.29 (10)C6—C7—H7119.3
O7—Tb1—O5114.07 (9)C2—C7—H7119.3
O10—Tb1—O4118.10 (9)N5—C8—C9123.3 (3)
O12—Tb1—O474.48 (9)N5—C8—H8118.3
O1—Tb1—O476.57 (9)C9—C8—H8118.3
O7—Tb1—O4137.05 (9)C10—C9—C14120.3 (3)
O5—Tb1—O451.58 (8)C10—C9—C8119.7 (3)
O10—Tb1—O281.69 (9)C14—C9—C8120.0 (3)
O12—Tb1—O2121.05 (9)C11—C10—C9120.2 (3)
O1—Tb1—O251.30 (10)C11—C10—H10119.9
O7—Tb1—O2152.27 (10)C9—C10—H10119.9
O5—Tb1—O273.84 (10)C10—C11—C12120.6 (3)
O4—Tb1—O269.52 (9)C10—C11—H11119.7
O10—Tb1—O8100.66 (9)C12—C11—H11119.7
O12—Tb1—O869.71 (9)C13—C12—C11120.4 (3)
O1—Tb1—O880.81 (11)C13—C12—H12119.8
O7—Tb1—O850.10 (9)C11—C12—H12119.8
O5—Tb1—O8163.60 (10)C12—C13—O13126.1 (3)
O4—Tb1—O8141.20 (9)C12—C13—C14120.9 (3)
O2—Tb1—O8117.86 (10)O13—C13—C14112.9 (3)
O10—Tb1—O13104.10 (8)O12—C14—C9122.5 (3)
O12—Tb1—O1361.63 (8)O12—C14—C13120.1 (3)
O1—Tb1—O13129.63 (8)C9—C14—C13117.5 (3)
O7—Tb1—O1370.36 (9)O13—C15—H15A109.5
O5—Tb1—O1366.13 (8)O13—C15—H15B109.5
O4—Tb1—O1367.06 (8)H15A—C15—H15B109.5
O2—Tb1—O13133.24 (9)O13—C15—H15C109.5
O8—Tb1—O13106.72 (8)H15A—C15—H15C109.5
O10—Tb1—O1161.57 (8)H15B—C15—H15C109.5
O12—Tb1—O11124.59 (8)C17—C16—H16A109.5
O1—Tb1—O1171.00 (8)C17—C16—H16B109.5
O7—Tb1—O1187.97 (9)H16A—C16—H16B109.5
O5—Tb1—O11118.52 (8)C17—C16—H16C109.5
O4—Tb1—O11134.98 (8)H16A—C16—H16C109.5
O2—Tb1—O1165.94 (9)H16B—C16—H16C109.5
O8—Tb1—O1162.03 (8)C22—C17—C18117.2 (3)
O13—Tb1—O11156.76 (8)C22—C17—C16120.8 (4)
N1—O1—Tb197.0 (2)C18—C17—C16122.0 (4)
N1—O2—Tb194.2 (2)C19—C18—C17122.1 (4)
N3—O4—Tb196.03 (19)C19—C18—H18118.9
N3—O5—Tb195.99 (18)C17—C18—H18118.9
N2—O7—Tb199.1 (2)C20—C19—C18119.0 (3)
N2—O8—Tb194.2 (2)C20—C19—H19120.5
C13—O13—C15116.9 (3)C18—C19—H19120.5
C13—O13—Tb1113.88 (18)C19—C20—C21120.3 (3)
C15—O13—Tb1128.6 (2)C19—C20—N4117.7 (3)
C14—O12—Tb1127.78 (19)C21—C20—N4122.0 (3)
C28—O11—C30117.3 (3)C22—C21—C20119.4 (3)
C28—O11—Tb1114.76 (19)C22—C21—H21120.3
C30—O11—Tb1127.5 (2)C20—C21—H21120.3
C29—O10—Tb1129.08 (19)C17—C22—C21122.0 (3)
H1W—O1W—H2W107.0 (17)C17—C22—H22119.0
O3—N1—O2121.9 (4)C21—C22—H22119.0
O3—N1—O1120.6 (4)N4—C23—C24124.1 (3)
O2—N1—O1117.5 (3)N4—C23—H23117.9
O9—N2—O8122.6 (4)C24—C23—H23117.9
O9—N2—O7120.8 (4)C23—C24—C29121.8 (3)
O8—N2—O7116.6 (3)C23—C24—C25118.3 (3)
O6—N3—O4121.9 (4)C29—C24—C25119.8 (3)
O6—N3—O5122.1 (3)C26—C25—C24120.5 (3)
O4—N3—O5116.0 (3)C26—C25—H25119.8
C23—N4—C20127.3 (3)C24—C25—H25119.8
C23—N4—H4N115 (3)C25—C26—C27120.6 (3)
C20—N4—H4N117 (3)C25—C26—H26119.7
C8—N5—C5128.2 (3)C27—C26—H26119.7
C8—N5—H5N117 (3)C28—C27—C26119.8 (4)
C5—N5—H5N115 (3)C28—C27—H27120.1
C2—C1—H1A109.5C26—C27—H27120.1
C2—C1—H1B109.5C27—C28—O11125.1 (3)
H1A—C1—H1B109.5C27—C28—C29122.0 (3)
C2—C1—H1C109.5O11—C28—C29112.9 (3)
H1A—C1—H1C109.5O10—C29—C28120.8 (3)
H1B—C1—H1C109.5O10—C29—C24121.8 (3)
C3—C2—C7117.6 (3)C28—C29—C24117.4 (3)
C3—C2—C1121.3 (4)O11—C30—H30A109.5
C7—C2—C1121.0 (4)O11—C30—H30B109.5
C2—C3—C4121.9 (4)H30A—C30—H30B109.5
C2—C3—H3119.1O11—C30—H30C109.5
C4—C3—H3119.1H30A—C30—H30C109.5
C5—C4—C3119.5 (4)H30B—C30—H30C109.5
C5—C4—H4120.2
O10—Tb1—O1—N141.6 (2)O4—Tb1—O11—C3077.2 (3)
O12—Tb1—O1—N1150.4 (2)O2—Tb1—O11—C3086.2 (3)
O7—Tb1—O1—N1144.76 (19)O8—Tb1—O11—C3058.6 (3)
O5—Tb1—O1—N138.4 (2)O13—Tb1—O11—C30124.3 (3)
O4—Tb1—O1—N173.4 (2)O12—Tb1—O10—C29121.0 (3)
O2—Tb1—O1—N10.95 (18)O1—Tb1—O10—C2927.4 (3)
O8—Tb1—O1—N1138.4 (2)O7—Tb1—O10—C29103.4 (3)
O13—Tb1—O1—N1117.50 (19)O5—Tb1—O10—C29134.1 (3)
O11—Tb1—O1—N174.9 (2)O4—Tb1—O10—C29119.7 (2)
O10—Tb1—O2—N1147.8 (2)O2—Tb1—O10—C2958.3 (3)
O12—Tb1—O2—N131.9 (2)O8—Tb1—O10—C2958.6 (3)
O1—Tb1—O2—N10.98 (19)O13—Tb1—O10—C29169.1 (2)
O7—Tb1—O2—N1106.5 (3)O11—Tb1—O10—C298.8 (2)
O5—Tb1—O2—N1142.3 (2)Tb1—O2—N1—O3179.2 (3)
O4—Tb1—O2—N188.0 (2)Tb1—O2—N1—O11.6 (3)
O8—Tb1—O2—N150.1 (2)Tb1—O1—N1—O3179.1 (3)
O13—Tb1—O2—N1110.6 (2)Tb1—O1—N1—O21.7 (3)
O11—Tb1—O2—N185.3 (2)Tb1—O8—N2—O9178.1 (3)
O10—Tb1—O4—N320.7 (2)Tb1—O8—N2—O72.2 (3)
O12—Tb1—O4—N3138.8 (2)Tb1—O7—N2—O9177.9 (3)
O1—Tb1—O4—N3142.1 (2)Tb1—O7—N2—O82.3 (3)
O7—Tb1—O4—N381.5 (2)Tb1—O4—N3—O6174.1 (3)
O5—Tb1—O4—N33.46 (17)Tb1—O4—N3—O55.9 (3)
O2—Tb1—O4—N388.71 (19)Tb1—O5—N3—O6174.1 (3)
O8—Tb1—O4—N3161.93 (17)Tb1—O5—N3—O45.9 (3)
O13—Tb1—O4—N373.53 (18)C7—C2—C3—C40.5 (6)
O11—Tb1—O4—N397.43 (19)C1—C2—C3—C4179.3 (4)
O10—Tb1—O5—N3167.1 (2)C2—C3—C4—C50.2 (7)
O12—Tb1—O5—N337.3 (2)C3—C4—C5—C61.2 (6)
O1—Tb1—O5—N348.8 (2)C3—C4—C5—N5178.6 (4)
O7—Tb1—O5—N3128.53 (19)C8—N5—C5—C4168.4 (4)
O4—Tb1—O5—N33.45 (17)C8—N5—C5—C611.3 (5)
O2—Tb1—O5—N379.85 (19)C4—C5—C6—C71.4 (5)
O8—Tb1—O5—N3142.5 (3)N5—C5—C6—C7178.4 (3)
O13—Tb1—O5—N375.41 (18)C5—C6—C7—C20.6 (6)
O11—Tb1—O5—N3130.01 (18)C3—C2—C7—C60.3 (6)
O10—Tb1—O7—N2114.4 (2)C1—C2—C7—C6179.5 (4)
O12—Tb1—O7—N272.44 (19)C5—N5—C8—C9177.6 (3)
O1—Tb1—O7—N29.6 (2)N5—C8—C9—C10178.4 (3)
O5—Tb1—O7—N2173.58 (17)N5—C8—C9—C140.7 (5)
O4—Tb1—O7—N2127.68 (19)C14—C9—C10—C110.1 (5)
O2—Tb1—O7—N272.4 (3)C8—C9—C10—C11177.6 (3)
O8—Tb1—O7—N21.32 (17)C9—C10—C11—C121.4 (6)
O13—Tb1—O7—N2135.5 (2)C10—C11—C12—C131.0 (5)
O11—Tb1—O7—N253.08 (19)C11—C12—C13—O13178.8 (3)
O10—Tb1—O8—N262.2 (2)C11—C12—C13—C140.8 (5)
O12—Tb1—O8—N296.4 (2)C15—O13—C13—C125.7 (5)
O1—Tb1—O8—N2175.0 (2)Tb1—O13—C13—C12166.0 (3)
O7—Tb1—O8—N21.33 (17)C15—O13—C13—C14174.0 (3)
O5—Tb1—O8—N215.4 (4)Tb1—O13—C13—C1414.4 (3)
O4—Tb1—O8—N2120.2 (2)Tb1—O12—C14—C9164.3 (2)
O2—Tb1—O8—N2148.32 (18)Tb1—O12—C14—C1316.4 (4)
O13—Tb1—O8—N246.2 (2)C10—C9—C14—O12179.0 (3)
O11—Tb1—O8—N2111.7 (2)C8—C9—C14—O123.3 (5)
O10—Tb1—O13—C13176.50 (19)C10—C9—C14—C131.8 (4)
O12—Tb1—O13—C1315.57 (19)C8—C9—C14—C13175.9 (3)
O1—Tb1—O13—C1321.3 (2)C12—C13—C14—O12178.6 (3)
O7—Tb1—O13—C13105.6 (2)O13—C13—C14—O121.8 (4)
O5—Tb1—O13—C13125.2 (2)C12—C13—C14—C92.1 (4)
O4—Tb1—O13—C1368.6 (2)O13—C13—C14—C9177.5 (3)
O2—Tb1—O13—C1391.7 (2)C22—C17—C18—C190.9 (6)
O8—Tb1—O13—C1370.6 (2)C16—C17—C18—C19177.2 (4)
O11—Tb1—O13—C13127.8 (2)C17—C18—C19—C201.1 (7)
O10—Tb1—O13—C1513.0 (3)C18—C19—C20—C210.3 (6)
O12—Tb1—O13—C15174.0 (3)C18—C19—C20—N4180.0 (4)
O1—Tb1—O13—C15149.2 (3)C23—N4—C20—C19171.6 (3)
O7—Tb1—O13—C1583.9 (3)C23—N4—C20—C218.2 (5)
O5—Tb1—O13—C1545.3 (3)C19—C20—C21—C220.7 (5)
O4—Tb1—O13—C15101.9 (3)N4—C20—C21—C22179.0 (3)
O2—Tb1—O13—C1578.8 (3)C18—C17—C22—C210.1 (6)
O8—Tb1—O13—C15119.0 (3)C16—C17—C22—C21178.3 (4)
O11—Tb1—O13—C1561.8 (4)C20—C21—C22—C170.9 (6)
O10—Tb1—O12—C1471.9 (3)C20—N4—C23—C24178.2 (3)
O1—Tb1—O12—C14134.7 (3)N4—C23—C24—C290.9 (5)
O7—Tb1—O12—C1489.4 (3)N4—C23—C24—C25176.6 (3)
O5—Tb1—O12—C1423.0 (3)C23—C24—C25—C26177.1 (4)
O4—Tb1—O12—C1455.1 (2)C29—C24—C25—C260.5 (6)
O2—Tb1—O12—C14108.9 (3)C24—C25—C26—C270.3 (7)
O8—Tb1—O12—C14140.1 (3)C25—C26—C27—C280.2 (6)
O13—Tb1—O12—C1416.8 (2)C26—C27—C28—O11179.6 (4)
O11—Tb1—O12—C14170.5 (2)C26—C27—C28—C290.4 (5)
O10—Tb1—O11—C287.6 (2)C30—O11—C28—C271.2 (5)
O12—Tb1—O11—C28161.8 (2)Tb1—O11—C28—C27174.2 (3)
O1—Tb1—O11—C28141.2 (2)C30—O11—C28—C29179.5 (3)
O7—Tb1—O11—C2884.4 (2)Tb1—O11—C28—C296.6 (3)
O5—Tb1—O11—C2832.1 (2)Tb1—O10—C29—C289.1 (4)
O4—Tb1—O11—C2894.9 (2)Tb1—O10—C29—C24171.0 (2)
O2—Tb1—O11—C2885.9 (2)C27—C28—C29—O10179.3 (3)
O8—Tb1—O11—C28129.3 (2)O11—C28—C29—O100.0 (4)
O13—Tb1—O11—C2863.6 (3)C27—C28—C29—C240.6 (5)
O10—Tb1—O11—C30179.7 (3)O11—C28—C29—C24179.9 (3)
O12—Tb1—O11—C3026.1 (3)C23—C24—C29—O103.3 (5)
O1—Tb1—O11—C3030.9 (3)C25—C24—C29—O10179.2 (3)
O7—Tb1—O11—C30103.5 (3)C23—C24—C29—C28176.8 (3)
O5—Tb1—O11—C30140.0 (3)C25—C24—C29—C280.7 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H2w···O30.87 (1)1.98 (4)2.817 (8)161 (10)
O1W—H1w···O7i0.86 (1)2.36 (8)3.007 (9)132 (9)
N4—H4n···O100.85 (1)1.97 (3)2.647 (4)136 (3)
N5—H5n···O120.84 (1)1.90 (3)2.584 (3)137 (3)
Symmetry code: (i) x, y+1, z.
 

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