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In the title complex, [Ce2(C10H10NO3)6(C12H8N2)2]·2H2O, each Ce atom shows a distorted tricapped trigonal prismatic coordination, comprising two N-atom donors from a 1,10-phenanthroline ligand and seven O atoms of the N-acetyl-N-phenyl­glycine (L2) mol­ecules. Two Ce atoms are bridged by two terdentate and two bidentate carboxyl­ate groups of L2, to give a centrosymmetric dimer. The crystal structure is stabilized by intermolecular O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804034014/cf6392sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804034014/cf6392Isup2.hkl
Contains datablock I

CCDC reference: 263523

Key indicators

  • Single-crystal X-ray study
  • T = 571 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.047
  • wR factor = 0.123
  • Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.98 Ratio PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.58 Ratio
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C17 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C29 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C15 -C20 1.37 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT731_ALERT_1_C Bond Calc 0.82(7), Rep 0.82(2) ...... 3.50 su-Rat O10 -H2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(7), Rep 0.82(2) ...... 3.50 su-Rat O10 -H2 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.05(7), Rep 2.06(2) ...... 3.50 su-Rat H2 -O3 1.555 1.655
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 1 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, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1997); software used to prepare material for publication: SHELXTL.

Tetrakis(µ-N-acetyl-N-phenylglycinato-κ2O,O')bis[(N-acetyl-N– phenylglycinato-κ3O,O,O)(1,10-phenanthroline-κ2N,N')cerium(III)] dihydrate top
Crystal data top
[Ce2(C10H10NO3)6(C12H8N2)2]·2H2OZ = 1
Mr = 1829.82F(000) = 930
Triclinic, P1Dx = 1.512 Mg m3
a = 11.750 (6) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.512 (7) ÅCell parameters from 3651 reflections
c = 14.068 (7) Åθ = 2.3–25.0°
α = 65.430 (6)°µ = 1.20 mm1
β = 86.264 (7)°T = 571 K
γ = 81.663 (7)°Block, yellow
V = 2009.7 (18) Å30.41 × 0.32 × 0.19 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
6953 independent reflections
Radiation source: fine-focus sealed tube5257 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
φ and ω scansθmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 1997)
h = 1313
Tmin = 0.640, Tmax = 0.805k = 1516
10237 measured reflectionsl = 1616
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)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.123H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.0636P)2]
where P = (Fo2 + 2Fc2)/3
6953 reflections(Δ/σ)max = 0.001
532 parametersΔρmax = 1.66 e Å3
5 restraintsΔρmin = 1.10 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
Ce10.03399 (3)0.84518 (2)0.57357 (2)0.02782 (12)
N10.0896 (4)0.9316 (4)0.1787 (3)0.0372 (12)
N20.1863 (5)0.6243 (5)0.9433 (4)0.0539 (15)
N30.4050 (4)0.7940 (4)0.5940 (4)0.0361 (11)
N40.1822 (4)0.7443 (4)0.5224 (4)0.0356 (11)
N50.0165 (4)0.6316 (4)0.6249 (4)0.0364 (11)
O10.0204 (3)1.0033 (3)0.3922 (3)0.0310 (9)
O20.0126 (3)0.8424 (3)0.3865 (3)0.0402 (10)
O30.0957 (4)0.9348 (4)0.1496 (4)0.0637 (13)
O40.0374 (4)0.7493 (3)0.7625 (3)0.0430 (10)
O50.1475 (4)0.7647 (3)0.7387 (3)0.0482 (11)
O60.2172 (7)0.7718 (6)0.9767 (5)0.111 (2)
O70.1711 (3)0.8496 (3)0.5409 (3)0.0366 (9)
O80.2092 (3)1.0219 (3)0.4512 (3)0.0438 (10)
O90.3882 (4)0.6572 (4)0.5459 (4)0.0632 (13)
O100.7266 (5)0.8070 (6)0.1595 (5)0.0852 (18)
C10.0120 (4)0.9431 (4)0.3442 (4)0.0276 (12)
C20.0543 (5)1.0018 (5)0.2343 (4)0.0395 (14)
H2A0.00641.05830.19480.047*
H2B0.11911.03790.23630.047*
C30.0041 (6)0.9013 (5)0.1405 (5)0.0415 (15)
C40.0379 (6)0.8257 (6)0.0870 (5)0.0587 (19)
H4A0.02960.80090.07400.088*
H4B0.08950.76370.13080.088*
H4C0.07540.86420.02180.088*
C50.2092 (5)0.8948 (5)0.1748 (5)0.0389 (15)
C60.2694 (7)0.9360 (6)0.0830 (5)0.059 (2)
H60.23270.98690.02210.070*
C70.3848 (8)0.9008 (8)0.0828 (7)0.082 (3)
H70.42650.92780.02080.098*
C80.4405 (7)0.8258 (8)0.1733 (8)0.081 (3)
H80.51870.80200.17180.098*
C90.3799 (6)0.7870 (7)0.2647 (7)0.065 (2)
H90.41640.73700.32610.078*
C100.2652 (6)0.8224 (5)0.2651 (5)0.0474 (16)
H100.22400.79710.32760.057*
C110.0588 (6)0.7266 (5)0.7958 (4)0.0389 (15)
C120.0706 (6)0.6477 (7)0.9084 (5)0.062 (2)
H12A0.02290.57910.91910.075*
H12B0.04050.67720.95230.075*
C130.2539 (8)0.6929 (7)0.9752 (6)0.069 (2)
C140.3732 (8)0.6706 (7)1.0059 (7)0.088 (3)
H14A0.37480.61861.07750.132*
H14B0.40170.64120.96200.132*
H14C0.42060.73760.99810.132*
C150.2237 (6)0.5311 (5)0.9369 (5)0.0495 (17)
C160.2299 (7)0.4371 (7)1.0263 (6)0.075 (2)
H160.21000.43391.09040.090*
C170.2665 (10)0.3465 (8)1.0197 (10)0.111 (4)
H170.27080.28241.07980.133*
C180.2958 (9)0.3517 (9)0.9260 (11)0.100 (4)
H180.32230.29190.92210.121*
C190.2864 (8)0.4443 (8)0.8374 (8)0.089 (3)
H190.30540.44730.77300.107*
C200.2490 (7)0.5332 (7)0.8433 (6)0.064 (2)
H200.24080.59560.78240.077*
C210.2376 (5)0.9192 (5)0.4963 (4)0.0318 (13)
C220.3631 (5)0.8771 (5)0.4940 (4)0.0381 (14)
H22A0.37510.84660.44220.046*
H22B0.40760.93810.47260.046*
C230.4087 (5)0.6862 (5)0.6132 (5)0.0474 (16)
C240.4416 (8)0.6050 (6)0.7217 (6)0.082 (3)
H24A0.45700.53260.72310.123*
H24B0.37960.60720.76900.123*
H24C0.50920.62310.74250.123*
C250.4282 (6)0.8346 (5)0.6690 (4)0.0412 (15)
C260.3383 (7)0.8762 (6)0.7144 (5)0.0574 (19)
H260.26300.87070.70250.069*
C270.3603 (9)0.9265 (7)0.7778 (6)0.083 (3)
H270.30000.95500.80910.100*
C280.4717 (12)0.9337 (8)0.7939 (6)0.097 (4)
H280.48690.96910.83520.116*
C290.5615 (10)0.8897 (9)0.7502 (6)0.099 (4)
H290.63700.89250.76430.118*
C300.5396 (7)0.8418 (7)0.6858 (5)0.065 (2)
H300.59980.81430.65370.077*
C310.2749 (5)0.7987 (6)0.4669 (5)0.0465 (16)
H310.28980.87400.44800.056*
C320.3517 (6)0.7490 (7)0.4353 (6)0.063 (2)
H320.41500.79040.39440.075*
C330.3319 (6)0.6388 (7)0.4656 (6)0.064 (2)
H330.38330.60380.44700.077*
C340.2359 (6)0.5780 (6)0.5240 (5)0.0491 (17)
C350.1616 (5)0.6346 (5)0.5496 (4)0.0352 (14)
C360.0575 (5)0.5756 (5)0.6042 (4)0.0367 (14)
C370.0321 (6)0.4608 (5)0.6337 (5)0.0478 (17)
C380.0692 (7)0.4077 (5)0.6867 (5)0.060 (2)
H380.08680.33220.70830.072*
C390.1433 (7)0.4642 (6)0.7078 (6)0.061 (2)
H390.21170.42890.74310.074*
C400.1130 (6)0.5769 (5)0.6744 (5)0.0490 (16)
H400.16380.61630.68780.059*
C410.2076 (7)0.4617 (6)0.5542 (6)0.063 (2)
H410.25770.42400.53770.076*
C420.1117 (7)0.4075 (6)0.6051 (6)0.062 (2)
H420.09560.33250.62280.074*
H10.720 (5)0.819 (5)0.097 (3)0.080*
H20.775 (5)0.841 (6)0.168 (5)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ce10.0351 (2)0.01512 (17)0.03193 (19)0.00595 (12)0.00072 (13)0.00766 (13)
N10.052 (3)0.033 (3)0.030 (3)0.006 (2)0.004 (2)0.016 (2)
N20.077 (4)0.054 (4)0.033 (3)0.027 (3)0.010 (3)0.015 (3)
N30.038 (3)0.025 (3)0.043 (3)0.001 (2)0.004 (2)0.013 (2)
N40.040 (3)0.025 (3)0.045 (3)0.004 (2)0.002 (2)0.017 (2)
N50.049 (3)0.018 (2)0.040 (3)0.006 (2)0.000 (2)0.010 (2)
O10.043 (2)0.022 (2)0.0275 (19)0.0001 (17)0.0008 (16)0.0110 (17)
O20.061 (3)0.019 (2)0.042 (2)0.0106 (19)0.008 (2)0.0141 (19)
O30.050 (3)0.076 (4)0.078 (3)0.001 (3)0.006 (3)0.047 (3)
O40.054 (3)0.031 (2)0.039 (2)0.013 (2)0.000 (2)0.0077 (19)
O50.050 (3)0.039 (3)0.039 (2)0.003 (2)0.001 (2)0.001 (2)
O60.174 (7)0.097 (5)0.098 (5)0.070 (5)0.030 (4)0.064 (4)
O70.033 (2)0.033 (2)0.046 (2)0.0071 (18)0.0035 (18)0.017 (2)
O80.041 (2)0.028 (2)0.055 (3)0.0026 (18)0.002 (2)0.011 (2)
O90.067 (3)0.049 (3)0.088 (4)0.008 (2)0.003 (3)0.043 (3)
O100.073 (4)0.099 (5)0.089 (4)0.023 (3)0.003 (3)0.041 (4)
C10.032 (3)0.025 (3)0.030 (3)0.002 (2)0.008 (2)0.014 (3)
C20.056 (4)0.029 (3)0.035 (3)0.007 (3)0.001 (3)0.014 (3)
C30.049 (4)0.041 (4)0.037 (3)0.004 (3)0.000 (3)0.020 (3)
C40.073 (5)0.060 (5)0.062 (4)0.017 (4)0.001 (4)0.041 (4)
C50.047 (4)0.035 (4)0.044 (4)0.015 (3)0.007 (3)0.024 (3)
C60.068 (5)0.064 (5)0.053 (4)0.029 (4)0.022 (4)0.030 (4)
C70.082 (7)0.107 (8)0.089 (6)0.058 (6)0.044 (5)0.063 (6)
C80.054 (5)0.108 (8)0.130 (8)0.017 (5)0.005 (6)0.095 (7)
C90.053 (5)0.075 (6)0.083 (6)0.009 (4)0.006 (4)0.049 (5)
C100.049 (4)0.046 (4)0.057 (4)0.017 (3)0.002 (3)0.027 (4)
C110.070 (5)0.024 (3)0.022 (3)0.011 (3)0.000 (3)0.007 (3)
C120.067 (5)0.067 (5)0.039 (4)0.026 (4)0.006 (3)0.001 (4)
C130.101 (7)0.069 (6)0.049 (4)0.038 (5)0.018 (4)0.031 (4)
C140.116 (8)0.067 (6)0.086 (6)0.015 (5)0.032 (5)0.040 (5)
C150.052 (4)0.039 (4)0.050 (4)0.010 (3)0.006 (3)0.010 (3)
C160.091 (6)0.054 (5)0.061 (5)0.015 (4)0.007 (4)0.003 (4)
C170.133 (10)0.038 (5)0.138 (10)0.024 (6)0.032 (8)0.013 (6)
C180.092 (7)0.073 (7)0.165 (11)0.029 (6)0.027 (8)0.075 (8)
C190.096 (7)0.082 (7)0.113 (8)0.018 (6)0.001 (6)0.063 (7)
C200.077 (5)0.058 (5)0.058 (5)0.015 (4)0.001 (4)0.024 (4)
C210.037 (3)0.028 (3)0.036 (3)0.004 (3)0.001 (3)0.018 (3)
C220.032 (3)0.040 (4)0.043 (3)0.005 (3)0.002 (3)0.016 (3)
C230.038 (4)0.034 (4)0.063 (4)0.004 (3)0.001 (3)0.014 (3)
C240.101 (7)0.038 (4)0.084 (6)0.006 (4)0.022 (5)0.001 (4)
C250.057 (4)0.026 (3)0.033 (3)0.007 (3)0.007 (3)0.003 (3)
C260.073 (5)0.047 (4)0.049 (4)0.008 (4)0.011 (4)0.021 (4)
C270.134 (9)0.060 (6)0.058 (5)0.000 (5)0.003 (5)0.032 (5)
C280.178 (12)0.084 (7)0.047 (5)0.068 (8)0.003 (6)0.030 (5)
C290.121 (9)0.137 (10)0.048 (5)0.080 (8)0.001 (5)0.028 (6)
C300.065 (5)0.082 (6)0.046 (4)0.030 (4)0.003 (4)0.018 (4)
C310.041 (4)0.046 (4)0.060 (4)0.008 (3)0.000 (3)0.029 (4)
C320.041 (4)0.086 (6)0.075 (5)0.008 (4)0.014 (4)0.045 (5)
C330.052 (5)0.081 (6)0.088 (6)0.032 (4)0.012 (4)0.057 (5)
C340.044 (4)0.060 (5)0.063 (4)0.023 (4)0.015 (3)0.042 (4)
C350.043 (4)0.031 (3)0.041 (3)0.013 (3)0.008 (3)0.023 (3)
C360.047 (4)0.021 (3)0.044 (3)0.010 (3)0.012 (3)0.015 (3)
C370.069 (5)0.027 (3)0.051 (4)0.016 (3)0.023 (4)0.019 (3)
C380.088 (6)0.018 (3)0.061 (5)0.001 (4)0.010 (4)0.008 (3)
C390.073 (5)0.032 (4)0.062 (5)0.020 (4)0.010 (4)0.010 (4)
C400.051 (4)0.038 (4)0.058 (4)0.008 (3)0.016 (3)0.022 (3)
C410.074 (6)0.051 (5)0.089 (6)0.037 (4)0.029 (5)0.047 (5)
C420.085 (6)0.033 (4)0.080 (5)0.029 (4)0.031 (5)0.034 (4)
Geometric parameters (Å, º) top
Ce1—O72.429 (4)C12—H12B0.970
Ce1—O1i2.463 (4)C13—C141.476 (11)
Ce1—O8i2.466 (4)C14—H14A0.960
Ce1—O52.504 (4)C14—H14B0.960
Ce1—O42.561 (4)C14—H14C0.960
Ce1—O12.571 (3)C15—C201.357 (9)
Ce1—N52.651 (5)C15—C161.373 (9)
Ce1—N42.660 (5)C16—C171.394 (13)
Ce1—O22.667 (4)C16—H160.930
N1—C31.357 (7)C17—C181.356 (14)
N1—C51.426 (8)C17—H170.930
N1—C21.464 (7)C18—C191.363 (13)
N2—C131.335 (10)C18—H180.930
N2—C151.430 (8)C19—C201.372 (11)
N2—C121.449 (8)C19—H190.930
N3—C231.361 (8)C20—H200.930
N3—C251.432 (7)C21—C221.505 (8)
N3—C221.449 (7)C22—H22A0.970
N4—C311.319 (8)C22—H22B0.970
N4—C351.355 (7)C23—C241.497 (9)
N5—C401.323 (8)C24—H24A0.960
N5—C361.349 (7)C24—H24B0.960
O1—C11.264 (6)C24—H24C0.960
O1—Ce1i2.463 (4)C25—C301.368 (9)
O2—C11.237 (6)C25—C261.371 (9)
O3—C31.213 (7)C26—C271.381 (10)
O4—C111.225 (7)C26—H260.930
O5—C111.268 (7)C27—C281.368 (13)
O6—C131.214 (9)C27—H270.930
O7—C211.244 (6)C28—C291.372 (15)
O8—C211.265 (7)C28—H280.930
O8—Ce1i2.466 (4)C29—C301.369 (11)
O9—C231.215 (8)C29—H290.930
O10—H10.84 (3)C30—H300.930
O10—H20.82 (2)C31—C321.392 (9)
C1—C21.504 (7)C31—H310.930
C2—H2A0.970C32—C331.356 (11)
C2—H2B0.970C32—H320.930
C3—C41.500 (9)C33—C341.383 (10)
C4—H4A0.960C33—H330.930
C4—H4B0.960C34—C351.393 (8)
C4—H4C0.960C34—C411.439 (10)
C5—C61.370 (8)C35—C361.433 (8)
C5—C101.376 (9)C36—C371.419 (8)
C6—C71.371 (11)C37—C381.382 (10)
C6—H60.930C37—C421.428 (9)
C7—C81.386 (12)C38—C391.357 (10)
C7—H70.930C38—H380.930
C8—C91.366 (11)C39—C401.392 (9)
C8—H80.930C39—H390.930
C9—C101.364 (9)C40—H400.930
C9—H90.930C41—C421.322 (10)
C10—H100.930C41—H410.930
C11—C121.508 (8)C42—H420.930
C12—H12A0.970
O7—Ce1—O1i72.11 (12)N2—C12—H12B108.3
O7—Ce1—O8i137.67 (13)C11—C12—H12B108.3
O1i—Ce1—O8i73.43 (13)H12A—C12—H12B107.4
O7—Ce1—O5131.98 (14)O6—C13—N2120.0 (8)
O1i—Ce1—O595.97 (13)O6—C13—C14122.1 (9)
O8i—Ce1—O575.27 (14)N2—C13—C14117.8 (7)
O7—Ce1—O480.92 (13)C13—C14—H14A109.5
O1i—Ce1—O476.88 (12)C13—C14—H14B109.5
O8i—Ce1—O4114.08 (14)H14A—C14—H14B109.5
O5—Ce1—O451.12 (14)C13—C14—H14C109.5
O7—Ce1—O175.56 (12)H14A—C14—H14C109.5
O1i—Ce1—O174.90 (13)H14B—C14—H14C109.5
O8i—Ce1—O172.33 (12)C20—C15—C16119.7 (7)
O5—Ce1—O1147.60 (13)C20—C15—N2120.8 (6)
O4—Ce1—O1147.61 (12)C16—C15—N2119.5 (7)
O7—Ce1—N584.77 (14)C15—C16—C17119.3 (9)
O1i—Ce1—N5142.58 (14)C15—C16—H16120.3
O8i—Ce1—N5137.13 (14)C17—C16—H16120.3
O5—Ce1—N577.82 (14)C18—C17—C16120.1 (9)
O4—Ce1—N570.59 (14)C18—C17—H17120.0
O1—Ce1—N5127.88 (13)C16—C17—H17120.0
O7—Ce1—N4131.22 (14)C17—C18—C19120.2 (9)
O1i—Ce1—N4153.45 (14)C17—C18—H18119.9
O8i—Ce1—N480.02 (14)C19—C18—H18119.9
O5—Ce1—N477.18 (15)C18—C19—C20119.9 (9)
O4—Ce1—N4115.24 (14)C18—C19—H19120.1
O1—Ce1—N497.05 (13)C20—C19—H19120.1
N5—Ce1—N461.75 (15)C15—C20—C19120.8 (8)
O7—Ce1—O271.73 (12)C15—C20—H20119.6
O1i—Ce1—O2118.90 (11)C19—C20—H20119.6
O8i—Ce1—O2105.35 (13)O7—C21—O8126.0 (5)
O5—Ce1—O2144.16 (14)O7—C21—C22116.9 (5)
O4—Ce1—O2140.45 (14)O8—C21—C22117.1 (5)
O1—Ce1—O249.32 (11)N3—C22—C21113.1 (4)
N5—Ce1—O278.81 (13)N3—C22—H22A109.0
N4—Ce1—O267.90 (13)C21—C22—H22A109.0
C3—N1—C5125.2 (5)N3—C22—H22B109.0
C3—N1—C2116.5 (5)C21—C22—H22B109.0
C5—N1—C2118.2 (5)H22A—C22—H22B107.8
C13—N2—C15123.5 (6)O9—C23—N3121.9 (6)
C13—N2—C12118.6 (6)O9—C23—C24121.7 (6)
C15—N2—C12117.9 (6)N3—C23—C24116.3 (6)
C23—N3—C25125.2 (5)C23—C24—H24A109.5
C23—N3—C22119.2 (5)C23—C24—H24B109.5
C25—N3—C22115.3 (5)H24A—C24—H24B109.5
C31—N4—C35117.8 (5)C23—C24—H24C109.5
C31—N4—Ce1121.8 (4)H24A—C24—H24C109.5
C35—N4—Ce1120.4 (4)H24B—C24—H24C109.5
C40—N5—C36118.5 (5)C30—C25—C26121.0 (7)
C40—N5—Ce1120.8 (4)C30—C25—N3119.3 (6)
C36—N5—Ce1120.7 (4)C26—C25—N3119.4 (6)
C1—O1—Ce1i142.3 (3)C25—C26—C27119.5 (8)
C1—O1—Ce196.0 (3)C25—C26—H26120.2
Ce1i—O1—Ce1105.10 (13)C27—C26—H26120.2
C1—O2—Ce192.1 (3)C28—C27—C26119.2 (9)
C11—O4—Ce192.0 (3)C28—C27—H27120.4
C11—O5—Ce193.6 (3)C26—C27—H27120.4
C21—O7—Ce1138.0 (4)C27—C28—C29121.0 (8)
C21—O8—Ce1i138.0 (4)C27—C28—H28119.5
H1—O10—H2112 (4)C29—C28—H28119.5
O2—C1—O1122.0 (5)C30—C29—C28119.7 (9)
O2—C1—C2122.6 (5)C30—C29—H29120.1
O1—C1—C2115.4 (5)C28—C29—H29120.1
N1—C2—C1114.9 (5)C25—C30—C29119.5 (8)
N1—C2—H2A108.5C25—C30—H30120.3
C1—C2—H2A108.5C29—C30—H30120.3
N1—C2—H2B108.5N4—C31—C32123.2 (7)
C1—C2—H2B108.5N4—C31—H31118.4
H2A—C2—H2B107.5C32—C31—H31118.4
O3—C3—N1120.6 (6)C33—C32—C31118.4 (7)
O3—C3—C4121.9 (6)C33—C32—H32120.8
N1—C3—C4117.5 (6)C31—C32—H32120.8
C3—C4—H4A109.5C32—C33—C34120.6 (6)
C3—C4—H4B109.5C32—C33—H33119.7
H4A—C4—H4B109.5C34—C33—H33119.7
C3—C4—H4C109.5C33—C34—C35117.3 (7)
H4A—C4—H4C109.5C33—C34—C41123.1 (6)
H4B—C4—H4C109.5C35—C34—C41119.5 (7)
C6—C5—C10120.1 (7)N4—C35—C34122.6 (6)
C6—C5—N1120.2 (6)N4—C35—C36118.4 (5)
C10—C5—N1119.6 (5)C34—C35—C36119.0 (6)
C5—C6—C7118.6 (8)N5—C36—C37121.0 (6)
C5—C6—H6120.7N5—C36—C35118.7 (5)
C7—C6—H6120.7C37—C36—C35120.3 (5)
C6—C7—C8121.2 (7)C38—C37—C36118.0 (6)
C6—C7—H7119.4C38—C37—C42124.0 (7)
C8—C7—H7119.4C36—C37—C42118.0 (7)
C9—C8—C7119.5 (8)C39—C38—C37120.9 (6)
C9—C8—H8120.2C39—C38—H38119.5
C7—C8—H8120.2C37—C38—H38119.5
C10—C9—C8119.3 (8)C38—C39—C40117.5 (7)
C10—C9—H9120.3C38—C39—H39121.3
C8—C9—H9120.3C40—C39—H39121.3
C9—C10—C5121.2 (7)N5—C40—C39124.1 (7)
C9—C10—H10119.4N5—C40—H40117.9
C5—C10—H10119.4C39—C40—H40117.9
O4—C11—O5122.5 (5)C42—C41—C34121.3 (6)
O4—C11—C12118.3 (6)C42—C41—H41119.4
O5—C11—C12119.2 (6)C34—C41—H41119.4
N2—C12—C11115.7 (6)C41—C42—C37121.9 (7)
N2—C12—H12A108.3C41—C42—H42119.1
C11—C12—H12A108.3C37—C42—H42119.1
O7—C21—C22—N345.3 (7)O1—C1—C2—N1179.0 (5)
O4—C11—C12—N2179.9 (6)
Symmetry code: (i) x, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O10—H2···O3ii0.82 (2)2.06 (2)2.858 (7)165 (6)
O10—H1···O6iii0.84 (3)2.10 (3)2.824 (8)145 (5)
Symmetry codes: (ii) x+1, y, z; (iii) x+1, y, z1.
 

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