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In the title compound, [Ce(C6H4NO2)3(C12H8N2)2(H2O)2]·3H2O, the CeIII atom shows a capped trigonal prismatic N4O5 coordination. The Ce—O and Ce—N bond distances are 2.390 (2)–2.517 (2) and 2.730 (3)–2.752 (3) Å, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804031125/ob6450sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804031125/ob6450Isup2.hkl
Contains datablock I

CCDC reference: 262223

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.034
  • wR factor = 0.077
  • Data-to-parameter ratio = 14.4

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) ... 2.65 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ce1 - O1W .. 5.17 su PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H2W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O3W -H3W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O4W -H4W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O5W -H5W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.840(10) ...... 4.00 su-Rat O5W -H5W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Rat O2W -H3# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat O2W -H4# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Rat O3W -H6# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat O4W -H7# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O5W -H9# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.840(10) ...... 4.00 su-Rat O5W -H10# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.78(3), Rep 1.780(10) ...... 3.00 su-Rat H3# -O6 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 14 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: atomic coordinates taken from published Nd structure; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Diaquatris(nicotinato-κO)bis(1,10-phenanthroline-κ2N,N')cerium(III) trihydrate top
Crystal data top
[Ce(C6H4NO2)3(C12H8N2)2(H2O)2]·3H2OZ = 2
Mr = 956.91F(000) = 970
Triclinic, P1Dx = 1.550 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.058 (1) ÅCell parameters from 976 reflections
b = 12.931 (1) Åθ = 1.9–24.3°
c = 17.879 (1) ŵ = 1.18 mm1
α = 85.011 (1)°T = 295 K
β = 80.643 (1)°Prism, colorless
γ = 84.314 (1)°0.22 × 0.20 × 0.18 mm
V = 2050.8 (3) Å3
Data collection top
Bruker SMART area-detector
diffractometer
8380 independent reflections
Radiation source: medium-focus sealed tube6984 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 26.5°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 118
Tmin = 0.781, Tmax = 0.816k = 1616
11983 measured reflectionsl = 2214
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.077H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0282P)2 + 1.2625P]
where P = (Fo2 + 2Fc2)/3
8380 reflections(Δ/σ)max = 0.001
580 parametersΔρmax = 0.36 e Å3
15 restraintsΔρmin = 0.56 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ce10.58381 (2)0.74130 (1)0.73625 (1)0.02673 (6)
O10.5459 (3)0.5604 (2)0.7092 (1)0.0388 (6)
O20.3096 (3)0.5193 (2)0.7348 (2)0.0609 (8)
O30.8139 (2)0.6937 (2)0.6559 (1)0.0373 (5)
O41.0202 (3)0.7583 (2)0.5922 (2)0.0548 (7)
O50.7354 (3)0.8307 (2)0.8134 (1)0.0362 (5)
O60.5907 (3)0.9614 (2)0.8679 (2)0.0567 (7)
O1w0.3072 (3)0.7180 (2)0.7563 (2)0.0465 (6)
O2w0.4332 (3)0.9091 (2)0.7691 (2)0.0450 (6)
O3w0.0380 (3)0.8226 (2)0.7319 (2)0.0510 (7)
O4w0.1512 (3)1.0004 (2)0.7690 (2)0.0618 (8)
O5w0.0195 (4)1.1997 (3)0.7424 (2)0.0724 (9)
N10.7022 (4)0.2514 (3)0.7486 (2)0.0615 (10)
N20.9336 (5)0.6574 (3)0.3911 (2)0.0753 (1)
N30.9584 (5)0.7778 (4)1.0008 (2)0.0801 (1)
N40.7482 (3)0.5957 (2)0.8178 (2)0.0353 (1)
N50.4949 (3)0.7020 (2)0.8888 (2)0.0350 (1)
N60.6866 (3)0.9051 (2)0.6396 (2)0.0330 (1)
N70.5059 (3)0.7741 (2)0.5943 (2)0.0370 (1)
C10.4473 (4)0.4964 (3)0.7256 (2)0.037 (1)
C20.5001 (4)0.3829 (3)0.7387 (2)0.036 (1)
C30.3978 (5)0.3097 (3)0.7636 (2)0.050 (1)
C40.4498 (6)0.2088 (3)0.7814 (3)0.069 (1)
C50.6007 (6)0.1837 (3)0.7742 (3)0.068 (1)
C60.6501 (4)0.3495 (3)0.7312 (2)0.047 (1)
C70.9094 (4)0.7081 (3)0.5965 (2)0.034 (1)
C80.8833 (4)0.6602 (3)0.5268 (2)0.036 (1)
C90.7822 (5)0.5864 (3)0.5300 (2)0.053 (1)
C100.7584 (6)0.5487 (4)0.4637 (3)0.073 (1)
C110.8390 (6)0.5849 (4)0.3960 (3)0.072 (1)
C120.9553 (5)0.6924 (4)0.4557 (2)0.057 (1)
C130.6940 (4)0.8913 (3)0.8668 (2)0.036 (1)
C140.7764 (4)0.8768 (3)0.9339 (2)0.037 (1)
C150.7393 (5)0.9420 (3)0.9924 (2)0.055 (1)
C160.8148 (6)0.9250 (4)1.0540 (3)0.073 (1)
C170.9200 (6)0.8435 (5)1.0553 (3)0.085 (2)
C180.8867 (5)0.7966 (3)0.9406 (2)0.055 (1)
C190.8668 (4)0.5403 (3)0.7841 (2)0.050 (1)
C200.9569 (5)0.4667 (3)0.8230 (3)0.060 (1)
C210.9236 (5)0.4518 (3)0.8992 (3)0.057 (1)
C220.8011 (4)0.5102 (3)0.9380 (2)0.045 (1)
C230.7619 (5)0.5008 (4)1.0183 (2)0.058 (1)
C240.6454 (6)0.5587 (4)1.0535 (2)0.059 (1)
C250.5517 (5)0.6299 (3)1.0121 (2)0.048 (1)
C260.4267 (5)0.6892 (4)1.0460 (2)0.062 (1)
C270.3383 (5)0.7508 (4)1.0036 (2)0.061 (1)
C280.3756 (4)0.7539 (3)0.9244 (2)0.049 (1)
C290.5840 (4)0.6397 (3)0.9320 (2)0.036 (1)
C300.7137 (4)0.5813 (3)0.8946 (2)0.034 (1)
C310.7684 (4)0.9731 (3)0.6609 (2)0.039 (1)
C320.8442 (4)1.0466 (3)0.6114 (2)0.046 (1)
C330.8352 (4)1.0491 (3)0.5361 (2)0.047 (1)
C340.7497 (4)0.9792 (3)0.5102 (2)0.037 (1)
C350.7345 (5)0.9786 (3)0.4321 (2)0.049 (1)
C360.6475 (5)0.9130 (3)0.4098 (2)0.049 (1)
C370.5658 (4)0.8417 (3)0.4632 (2)0.041 (1)
C380.4681 (5)0.7770 (3)0.4425 (2)0.051 (1)
C390.3886 (5)0.7160 (3)0.4969 (2)0.057 (1)
C400.4117 (5)0.7157 (3)0.5724 (2)0.050 (1)
C410.5810 (4)0.8389 (3)0.5405 (2)0.033 (1)
C420.6755 (4)0.9083 (2)0.5643 (2)0.032 (1)
H1w10.294 (4)0.656 (1)0.748 (2)0.056*
H1w20.225 (2)0.756 (2)0.756 (2)0.056*
H2w10.471 (3)0.936 (3)0.803 (2)0.054*
H2w20.345 (2)0.939 (3)0.768 (2)0.054*
H3w10.038 (4)0.808 (3)0.687 (1)0.061*
H3w20.048 (2)0.818 (3)0.758 (2)0.061*
H4w10.101 (4)0.951 (2)0.764 (3)0.074*
H4w20.102 (4)1.058 (1)0.762 (3)0.074*
H5w10.074 (2)1.213 (4)0.756 (2)0.087*
H5w20.050 (4)1.236 (3)0.702 (2)0.087*
H30.29520.32870.76820.060*
H40.38310.15840.79810.083*
H50.63480.11560.78790.082*
H60.71930.39770.71300.056*
H90.73060.56230.57660.064*
H100.68930.49990.46450.088*
H110.82610.55680.35160.087*
H121.02390.74210.45300.069*
H150.66470.99650.99040.066*
H160.79370.96861.09380.088*
H170.96930.83251.09750.102*
H180.91280.75310.90090.066*
H190.89220.55070.73170.060*
H201.03840.42870.79660.072*
H210.98160.40300.92590.069*
H230.81830.45351.04690.069*
H240.62460.55271.10630.071*
H260.40360.68651.09870.075*
H270.25430.79031.02640.073*
H280.31260.79490.89530.058*
H310.77590.97180.71230.047*
H320.89981.09300.62950.056*
H330.88551.09710.50200.056*
H350.78571.02420.39620.059*
H360.63970.91370.35850.059*
H380.45720.77550.39170.062*
H390.31940.67470.48410.068*
H400.35790.67240.60900.060*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ce10.0263 (1)0.0256 (1)0.0281 (1)0.0022 (1)0.0057 (1)0.0012 (1)
O10.036 (1)0.032 (1)0.049 (2)0.008 (1)0.004 (1)0.000 (1)
O20.037 (2)0.040 (2)0.106 (2)0.006 (1)0.009 (2)0.007 (2)
O30.036 (1)0.039 (1)0.034 (1)0.003 (1)0.003 (1)0.002 (1)
O40.043 (2)0.079 (2)0.045 (2)0.027 (2)0.000 (1)0.006 (1)
O50.039 (1)0.037 (1)0.035 (1)0.006 (1)0.011 (1)0.003 (1)
O60.070 (2)0.042 (2)0.064 (2)0.017 (1)0.034 (2)0.014 (1)
O1w0.032 (1)0.039 (1)0.071 (2)0.000 (1)0.012 (1)0.010 (1)
O2w0.038 (1)0.039 (2)0.061 (2)0.006 (1)0.017 (1)0.013 (1)
O3w0.038 (2)0.059 (2)0.059 (2)0.002 (1)0.015 (1)0.012 (2)
O4w0.050 (2)0.061 (2)0.081 (2)0.009 (2)0.031 (2)0.018 (2)
O5w0.071 (2)0.072 (2)0.067 (2)0.011 (2)0.009 (2)0.010 (2)
N10.070 (2)0.043 (2)0.066 (2)0.010 (2)0.005 (2)0.001 (2)
N20.096 (3)0.097 (3)0.036 (2)0.037 (3)0.004 (2)0.008 (2)
N30.082 (3)0.098 (3)0.064 (3)0.020 (2)0.042 (2)0.003 (2)
N40.034 (2)0.036 (2)0.034 (2)0.002 (1)0.007 (1)0.002 (1)
N50.032 (2)0.037 (2)0.034 (2)0.005 (1)0.000 (1)0.001 (1)
N60.039 (2)0.027 (1)0.033 (2)0.003 (1)0.006 (1)0.002 (1)
N70.039 (2)0.035 (2)0.039 (2)0.007 (1)0.013 (1)0.003 (1)
C10.037 (2)0.037 (2)0.036 (2)0.006 (2)0.004 (2)0.004 (2)
C20.045 (2)0.031 (2)0.031 (2)0.006 (2)0.002 (2)0.004 (1)
C30.056 (2)0.041 (2)0.052 (2)0.014 (2)0.007 (2)0.008 (2)
C40.097 (4)0.036 (2)0.067 (3)0.017 (2)0.018 (3)0.003 (2)
C50.103 (4)0.030 (2)0.063 (3)0.003 (2)0.006 (3)0.003 (2)
C60.053 (2)0.033 (2)0.053 (2)0.006 (2)0.003 (2)0.001 (2)
C70.033 (2)0.033 (2)0.035 (2)0.001 (2)0.005 (2)0.002 (2)
C80.037 (2)0.034 (2)0.035 (2)0.003 (2)0.003 (2)0.002 (2)
C90.068 (3)0.046 (2)0.045 (2)0.019 (2)0.002 (2)0.000 (2)
C100.098 (4)0.060 (3)0.069 (3)0.036 (3)0.017 (3)0.010 (2)
C110.103 (4)0.075 (3)0.045 (3)0.021 (3)0.018 (3)0.013 (2)
C120.061 (3)0.072 (3)0.041 (2)0.028 (2)0.001 (2)0.003 (2)
C130.041 (2)0.031 (2)0.039 (2)0.010 (2)0.013 (2)0.004 (2)
C140.040 (2)0.037 (2)0.035 (2)0.006 (2)0.011 (2)0.001 (2)
C150.060 (3)0.060 (3)0.046 (2)0.002 (2)0.013 (2)0.010 (2)
C160.079 (3)0.101 (4)0.045 (3)0.001 (3)0.020 (2)0.025 (3)
C170.081 (4)0.131 (5)0.047 (3)0.005 (4)0.034 (3)0.005 (3)
C180.058 (3)0.063 (3)0.047 (2)0.008 (2)0.024 (2)0.004 (2)
C190.047 (2)0.052 (2)0.045 (2)0.009 (2)0.004 (2)0.005 (2)
C200.049 (2)0.057 (3)0.067 (3)0.017 (2)0.009 (2)0.006 (2)
C210.049 (2)0.053 (3)0.070 (3)0.006 (2)0.026 (2)0.015 (2)
C220.052 (2)0.044 (2)0.044 (2)0.014 (2)0.023 (2)0.013 (2)
C230.070 (3)0.063 (3)0.046 (2)0.016 (2)0.030 (2)0.015 (2)
C240.084 (3)0.071 (3)0.028 (2)0.022 (3)0.021 (2)0.009 (2)
C250.059 (3)0.052 (2)0.034 (2)0.021 (2)0.004 (2)0.001 (2)
C260.078 (3)0.076 (3)0.033 (2)0.022 (3)0.004 (2)0.012 (2)
C270.056 (3)0.067 (3)0.053 (3)0.007 (2)0.017 (2)0.019 (2)
C280.043 (2)0.049 (2)0.049 (2)0.003 (2)0.006 (2)0.003 (2)
C290.042 (2)0.036 (2)0.032 (2)0.013 (2)0.005 (2)0.000 (2)
C300.039 (2)0.033 (2)0.034 (2)0.011 (2)0.013 (2)0.005 (2)
C310.049 (2)0.032 (2)0.037 (2)0.005 (2)0.007 (2)0.000 (2)
C320.053 (2)0.037 (2)0.050 (2)0.012 (2)0.008 (2)0.001 (2)
C330.047 (2)0.037 (2)0.052 (2)0.011 (2)0.000 (2)0.010 (2)
C340.036 (2)0.034 (2)0.037 (2)0.004 (2)0.001 (2)0.004 (2)
C350.054 (2)0.048 (2)0.040 (2)0.001 (2)0.002 (2)0.011 (2)
C360.062 (3)0.056 (3)0.026 (2)0.002 (2)0.005 (2)0.005 (2)
C370.044 (2)0.044 (2)0.033 (2)0.003 (2)0.010 (2)0.001 (2)
C380.062 (3)0.057 (3)0.039 (2)0.001 (2)0.023 (2)0.000 (2)
C390.064 (3)0.057 (3)0.059 (3)0.017 (2)0.033 (2)0.000 (2)
C400.054 (2)0.051 (2)0.048 (2)0.015 (2)0.020 (2)0.009 (2)
C410.035 (2)0.029 (2)0.035 (2)0.004 (1)0.008 (2)0.002 (1)
C420.034 (2)0.028 (2)0.032 (2)0.004 (1)0.005 (1)0.003 (1)
Geometric parameters (Å, º) top
Ce1—O12.497 (2)C26—C271.348 (6)
Ce1—O32.390 (2)C27—C281.399 (6)
Ce1—O52.517 (2)C29—C301.432 (5)
Ce1—O1w2.517 (2)C31—C321.395 (5)
Ce1—O2w2.508 (2)C32—C331.359 (5)
Ce1—N42.750 (3)C33—C341.400 (5)
Ce1—N52.733 (3)C34—C421.409 (4)
Ce1—N62.752 (3)C34—C351.425 (5)
Ce1—N72.730 (3)C35—C361.339 (5)
O1—C11.260 (4)C36—C371.435 (5)
O2—C11.240 (4)C37—C381.390 (5)
O3—C71.269 (4)C37—C411.408 (5)
O4—C71.237 (4)C38—C391.355 (6)
O5—C131.273 (4)C39—C401.400 (5)
O6—C131.236 (4)C41—C421.434 (5)
N1—C51.332 (6)O1w—H1w10.85 (1)
N1—C61.337 (5)O1w—H1w20.85 (1)
N2—C111.320 (6)O2w—H2w10.86 (1)
N2—C121.328 (5)O2w—H2w20.85 (1)
N3—C171.330 (7)O3w—H3w10.84 (1)
N3—C181.338 (5)O3w—H3w20.84 (1)
N4—C191.320 (4)O4w—H4w10.84 (1)
N4—C301.358 (4)O4w—H4w20.84 (1)
N5—C281.315 (4)O5w—H5w10.85 (1)
N5—C291.365 (4)O5w—H5w20.84 (1)
N6—C311.321 (4)C3—H30.93
N6—C421.363 (4)C4—H40.93
N7—C401.318 (4)C5—H50.93
N7—C411.361 (4)C6—H60.93
C1—C21.508 (5)C9—H90.93
C2—C61.373 (5)C10—H100.93
C2—C31.386 (5)C11—H110.93
C3—C41.370 (6)C12—H120.93
C4—C51.361 (7)C15—H150.93
C7—C81.500 (5)C16—H160.93
C8—C91.378 (5)C17—H170.93
C8—C121.380 (5)C18—H180.93
C9—C101.377 (6)C19—H190.93
C10—C111.377 (6)C20—H200.93
C13—C141.502 (5)C21—H210.93
C14—C181.378 (5)C23—H230.93
C14—C151.379 (5)C24—H240.93
C15—C161.379 (6)C26—H260.93
C16—C171.350 (7)C27—H270.93
C19—C201.404 (5)C28—H280.93
C20—C211.348 (6)C31—H310.93
C21—C221.398 (6)C32—H320.93
C22—C301.416 (5)C33—H330.93
C22—C231.420 (6)C35—H350.93
C23—C241.334 (6)C36—H360.93
C24—C251.430 (6)C38—H380.93
C25—C261.387 (6)C39—H390.93
C25—C291.413 (5)C40—H400.93
O1—Ce1—O378.5 (1)C27—C26—C25120.9 (4)
O1—Ce1—O5138.7 (1)C26—C27—C28118.6 (4)
O1—Ce1—O1w70.5 (1)N5—C28—C27123.6 (4)
O1—Ce1—O2w139.8 (1)N5—C29—C25122.2 (3)
O1—Ce1—N468.8 (1)N5—C29—C30118.8 (3)
O1—Ce1—N592.3 (1)C25—C29—C30119.0 (3)
O1—Ce1—N6130.3 (1)N4—C30—C22121.9 (3)
O1—Ce1—N778.8 (1)N4—C30—C29118.4 (3)
O3—Ce1—O587.6 (1)C22—C30—C29119.7 (3)
O3—Ce1—O1w141.9 (1)N6—C31—C32124.2 (3)
O3—Ce1—O2w135.5 (1)C33—C32—C31118.7 (4)
O3—Ce1—N472.4 (1)C32—C33—C34119.7 (3)
O3—Ce1—N5131.3 (1)C33—C34—C42117.8 (3)
O3—Ce1—N667.4 (1)C33—C34—C35122.4 (3)
O3—Ce1—N777.3 (1)C42—C34—C35119.7 (3)
O5—Ce1—O1w130.4 (1)C36—C35—C34120.7 (3)
O5—Ce1—O2w74.1 (1)C35—C36—C37121.5 (3)
O5—Ce1—N469.9 (1)C38—C37—C41118.0 (3)
O5—Ce1—N568.3 (1)C38—C37—C36122.9 (3)
O5—Ce1—N676.3 (1)C41—C37—C36119.1 (3)
O5—Ce1—N7135.9 (1)C39—C38—C37119.4 (4)
O1w—Ce1—O2w69.5 (1)C38—C39—C40119.5 (4)
O1w—Ce1—N4114.1 (1)N7—C40—C39123.1 (4)
O1w—Ce1—N572.6 (1)N7—C41—C37122.3 (3)
O1w—Ce1—N6118.2 (1)N7—C41—C42118.3 (3)
O1w—Ce1—N775.5 (1)C37—C41—C42119.4 (3)
O2w—Ce1—N4132.8 (1)N6—C42—C34122.2 (3)
O2w—Ce1—N579.1 (1)N6—C42—C41118.3 (3)
O2w—Ce1—N669.0 (1)C34—C42—C41119.4 (3)
O2w—Ce1—N788.2 (1)Ce1—O1w—H1w1110 (2)
N4—Ce1—N559.9 (1)Ce1—O1w—H1w2138 (2)
N4—Ce1—N6127.7 (1)H1w1—O1w—H1w2109 (2)
N4—Ce1—N7139.0 (1)Ce1—O2w—H2w1109 (2)
N5—Ce1—N6137.4 (1)Ce1—O2w—H2w2139 (2)
N5—Ce1—N7148.1 (1)H2w1—O2w—H2w2108 (2)
N6—Ce1—N759.6 (1)H3w1—O3w—H3w2111 (2)
C1—O1—Ce1138.7 (2)H4w1—O4w—H4w2111 (2)
C7—O3—Ce1151.8 (2)H5w1—O5w—H5w2111 (2)
C13—O5—Ce1130.7 (2)C4—C3—H3120.4
C5—N1—C6117.0 (4)C2—C3—H3120.4
C11—N2—C12117.1 (4)C5—C4—H4120.6
C17—N3—C18116.0 (4)C3—C4—H4120.6
C19—N4—C30117.6 (3)N1—C5—H5118.2
C19—N4—Ce1121.2 (2)C4—C5—H5118.2
C30—N4—Ce1121.1 (2)N1—C6—H6118.2
C28—N5—C29117.7 (3)C2—C6—H6118.2
C28—N5—Ce1120.7 (2)C10—C9—H9120.3
C29—N5—Ce1121.0 (2)C8—C9—H9120.3
C31—N6—C42117.4 (3)C11—C10—H10120.7
C31—N6—Ce1121.8 (2)C9—C10—H10120.7
C42—N6—Ce1120.0 (2)N2—C11—H11118.4
C40—N7—C41117.7 (3)C10—C11—H11118.4
C40—N7—Ce1120.7 (2)N2—C12—H12117.7
C41—N7—Ce1120.7 (2)C8—C12—H12117.7
O2—C1—O1125.4 (3)C16—C15—H15120.5
O2—C1—C2116.9 (3)C14—C15—H15120.5
O1—C1—C2117.6 (3)C17—C16—H16120.7
C6—C2—C3117.7 (3)C15—C16—H16120.7
C6—C2—C1121.6 (3)N3—C17—H17117.6
C3—C2—C1120.6 (3)C16—C17—H17117.6
C4—C3—C2119.2 (4)N3—C18—H18118.0
C5—C4—C3118.9 (4)C14—C18—H18118.0
N1—C5—C4123.6 (4)N4—C19—H19118.1
N1—C6—C2123.7 (4)C20—C19—H19118.1
O4—C7—O3124.9 (3)C21—C20—H20120.5
O4—C7—C8118.6 (3)C19—C20—H20120.5
O3—C7—C8116.5 (3)C20—C21—H21120.2
C9—C8—C12117.1 (4)C22—C21—H21120.2
C9—C8—C7122.0 (3)C24—C23—H23119.5
C12—C8—C7120.8 (3)C22—C23—H23119.5
C10—C9—C8119.3 (4)C23—C24—H24119.1
C11—C10—C9118.6 (4)C25—C24—H24119.1
N2—C11—C10123.3 (4)C27—C26—H26119.6
N2—C12—C8124.6 (4)C25—C26—H26119.6
O6—C13—O5125.1 (3)C26—C27—H27120.7
O6—C13—C14117.1 (3)C28—C27—H27120.7
O5—C13—C14117.8 (3)N5—C28—H28118.2
C18—C14—C15117.8 (4)C27—C28—H28118.2
C18—C14—C13121.7 (3)N6—C31—H31117.9
C15—C14—C13120.4 (3)C32—C31—H31117.9
C16—C15—C14118.9 (4)C33—C32—H32120.7
C17—C16—C15118.5 (5)C31—C32—H32120.7
N3—C17—C16124.8 (4)C32—C33—H33120.1
N3—C18—C14123.9 (4)C34—C33—H33120.1
N4—C19—C20123.7 (4)C36—C35—H35119.6
C21—C20—C19119.1 (4)C34—C35—H35119.6
C20—C21—C22119.5 (4)C35—C36—H36119.2
C21—C22—C30118.1 (3)C37—C36—H36119.2
C21—C22—C23122.7 (4)C39—C38—H38120.3
C30—C22—C23119.3 (4)C37—C38—H38120.3
C24—C23—C22121.1 (4)C38—C39—H39120.3
C23—C24—C25121.7 (4)C40—C39—H39120.3
C26—C25—C29117.1 (4)N7—C40—H40118.4
C26—C25—C24123.8 (4)C39—C40—H40118.4
C29—C25—C24119.1 (4)
O3—Ce1—O1—C1180.0 (3)Ce1—O3—C7—O492.3 (5)
O2W—Ce1—O1—C127.4 (4)Ce1—O3—C7—C887.4 (5)
O5—Ce1—O1—C1107.2 (3)O4—C7—C8—C9166.6 (4)
O1W—Ce1—O1—C122.4 (3)O3—C7—C8—C913.7 (5)
N7—Ce1—O1—C1100.9 (3)O4—C7—C8—C1216.6 (5)
N5—Ce1—O1—C148.3 (3)O3—C7—C8—C12163.1 (3)
N4—Ce1—O1—C1104.6 (3)C12—C8—C9—C100.2 (6)
N6—Ce1—O1—C1133.3 (3)C7—C8—C9—C10177.2 (4)
O1—Ce1—O3—C7122.1 (5)C8—C9—C10—C111.2 (7)
O2W—Ce1—O3—C732.8 (5)C12—N2—C11—C103.2 (8)
O5—Ce1—O3—C797.0 (5)C9—C10—C11—N23.0 (8)
O1W—Ce1—O3—C786.5 (5)C11—N2—C12—C81.8 (8)
N7—Ce1—O3—C741.2 (5)C9—C8—C12—N20.1 (7)
N5—Ce1—O3—C7155.0 (5)C7—C8—C12—N2176.9 (4)
N4—Ce1—O3—C7166.7 (5)Ce1—O5—C13—O641.2 (5)
N6—Ce1—O3—C720.9 (5)Ce1—O5—C13—C14138.8 (2)
O3—Ce1—O5—C13170.4 (3)O6—C13—C14—C18175.7 (4)
O1—Ce1—O5—C13120.1 (3)O5—C13—C14—C184.3 (5)
O2W—Ce1—O5—C1331.4 (3)O6—C13—C14—C151.9 (5)
O1W—Ce1—O5—C1312.5 (3)O5—C13—C14—C15178.1 (3)
N7—Ce1—O5—C13101.4 (3)C18—C14—C15—C160.8 (6)
N5—Ce1—O5—C1352.9 (3)C13—C14—C15—C16178.5 (4)
N4—Ce1—O5—C13117.5 (3)C14—C15—C16—C171.4 (7)
N6—Ce1—O5—C13103.0 (3)C18—N3—C17—C160.8 (9)
O3—Ce1—N4—C1913.2 (3)C15—C16—C17—N30.6 (9)
O1—Ce1—N4—C1971.0 (3)C17—N3—C18—C141.6 (7)
O2W—Ce1—N4—C19149.8 (3)C15—C14—C18—N30.8 (7)
O5—Ce1—N4—C19107.2 (3)C13—C14—C18—N3176.9 (4)
O1W—Ce1—N4—C19126.5 (3)C30—N4—C19—C201.1 (6)
N7—Ce1—N4—C1930.9 (3)Ce1—N4—C19—C20178.5 (3)
N5—Ce1—N4—C19176.9 (3)N4—C19—C20—C211.1 (7)
N6—Ce1—N4—C1954.2 (3)C19—C20—C21—C220.4 (7)
O3—Ce1—N4—C30164.1 (3)C20—C21—C22—C301.8 (6)
O1—Ce1—N4—C30111.7 (3)C20—C21—C22—C23178.2 (4)
O2W—Ce1—N4—C3027.6 (3)C21—C22—C23—C24179.2 (4)
O5—Ce1—N4—C3070.2 (2)C30—C22—C23—C240.8 (6)
O1W—Ce1—N4—C3056.2 (3)C22—C23—C24—C252.3 (7)
N7—Ce1—N4—C30151.7 (2)C23—C24—C25—C26177.9 (4)
N5—Ce1—N4—C305.7 (2)C23—C24—C25—C290.5 (6)
N6—Ce1—N4—C30123.2 (2)C29—C25—C26—C272.0 (6)
O3—Ce1—N5—C28165.5 (3)C24—C25—C26—C27176.4 (4)
O1—Ce1—N5—C28117.9 (3)C25—C26—C27—C280.2 (7)
O2W—Ce1—N5—C2822.6 (3)C29—N5—C28—C272.0 (6)
O5—Ce1—N5—C2899.7 (3)Ce1—N5—C28—C27168.8 (3)
O1W—Ce1—N5—C2849.1 (3)C26—C27—C28—N51.9 (7)
N7—Ce1—N5—C2845.5 (3)C28—N5—C29—C250.0 (5)
N4—Ce1—N5—C28178.4 (3)Ce1—N5—C29—C25170.7 (3)
N6—Ce1—N5—C2863.9 (3)C28—N5—C29—C30179.3 (3)
O3—Ce1—N5—C295.0 (3)Ce1—N5—C29—C3010.0 (4)
O1—Ce1—N5—C2971.7 (2)C26—C25—C29—N51.9 (5)
O2W—Ce1—N5—C29147.8 (3)C24—C25—C29—N5176.6 (3)
O5—Ce1—N5—C2970.7 (2)C26—C25—C29—C30178.8 (3)
O1W—Ce1—N5—C29140.4 (3)C24—C25—C29—C302.7 (5)
N7—Ce1—N5—C29144.0 (2)C19—N4—C30—C220.4 (5)
N4—Ce1—N5—C298.0 (2)Ce1—N4—C30—C22177.0 (2)
N6—Ce1—N5—C29106.5 (2)C19—N4—C30—C29179.1 (3)
O3—Ce1—N6—C3195.1 (3)Ce1—N4—C30—C293.5 (4)
O1—Ce1—N6—C31145.7 (2)C21—C22—C30—N41.8 (5)
O2W—Ce1—N6—C3176.0 (3)C23—C22—C30—N4178.1 (3)
O5—Ce1—N6—C312.0 (2)C21—C22—C30—C29177.6 (3)
O1W—Ce1—N6—C31126.7 (3)C23—C22—C30—C292.4 (5)
N7—Ce1—N6—C31176.7 (3)N5—C29—C30—N44.3 (5)
N5—Ce1—N6—C3132.0 (3)C25—C29—C30—N4176.4 (3)
N4—Ce1—N6—C3152.6 (3)N5—C29—C30—C22175.2 (3)
O3—Ce1—N6—C4273.9 (2)C25—C29—C30—C224.1 (5)
O1—Ce1—N6—C4223.4 (3)C42—N6—C31—C320.5 (5)
O2W—Ce1—N6—C42115.0 (2)Ce1—N6—C31—C32168.8 (3)
O5—Ce1—N6—C42167.0 (2)N6—C31—C32—C330.4 (6)
O1W—Ce1—N6—C4264.2 (2)C31—C32—C33—C340.6 (6)
N7—Ce1—N6—C4214.3 (2)C32—C33—C34—C420.1 (5)
N5—Ce1—N6—C42159.0 (2)C32—C33—C34—C35179.3 (4)
N4—Ce1—N6—C42116.5 (2)C33—C34—C35—C36177.6 (4)
O3—Ce1—N7—C40112.9 (3)C42—C34—C35—C361.6 (6)
O1—Ce1—N7—C4032.4 (3)C34—C35—C36—C370.3 (6)
O2W—Ce1—N7—C40109.4 (3)C35—C36—C37—C38176.3 (4)
O5—Ce1—N7—C40174.2 (3)C35—C36—C37—C411.7 (6)
O1W—Ce1—N7—C4040.1 (3)C41—C37—C38—C391.7 (6)
N5—Ce1—N7—C4043.7 (4)C36—C37—C38—C39176.3 (4)
N4—Ce1—N7—C4070.1 (3)C37—C38—C39—C403.0 (6)
N6—Ce1—N7—C40176.0 (3)C41—N7—C40—C391.5 (6)
O3—Ce1—N7—C4156.3 (2)Ce1—N7—C40—C39168.0 (3)
O1—Ce1—N7—C41136.9 (3)C38—C39—C40—N71.4 (7)
O2W—Ce1—N7—C4181.3 (2)C40—N7—C41—C372.9 (5)
O5—Ce1—N7—C4116.6 (3)Ce1—N7—C41—C37166.7 (3)
O1W—Ce1—N7—C41150.6 (3)C40—N7—C41—C42175.5 (3)
N5—Ce1—N7—C41147.0 (2)Ce1—N7—C41—C4214.9 (4)
N4—Ce1—N7—C4199.2 (3)C38—C37—C41—N71.3 (5)
N6—Ce1—N7—C4114.8 (2)C36—C37—C41—N7179.3 (3)
Ce1—O1—C1—O234.6 (6)C38—C37—C41—C42177.0 (3)
Ce1—O1—C1—C2142.5 (3)C36—C37—C41—C421.0 (5)
O2—C1—C2—C6179.0 (4)C31—N6—C42—C341.3 (5)
O1—C1—C2—C61.7 (5)Ce1—N6—C42—C34168.2 (2)
O2—C1—C2—C33.2 (5)C31—N6—C42—C41176.8 (3)
O1—C1—C2—C3174.1 (3)Ce1—N6—C42—C4113.7 (4)
C6—C2—C3—C41.7 (6)C33—C34—C42—N61.1 (5)
C1—C2—C3—C4174.3 (4)C35—C34—C42—N6179.7 (3)
C2—C3—C4—C50.2 (7)C33—C34—C42—C41177.0 (3)
C6—N1—C5—C41.7 (7)C35—C34—C42—C412.3 (5)
C3—C4—C5—N11.9 (8)N7—C41—C42—N60.7 (4)
C5—N1—C6—C20.3 (6)C37—C41—C42—N6179.1 (3)
C3—C2—C6—N12.0 (6)N7—C41—C42—C34177.5 (3)
C1—C2—C6—N1173.9 (4)C37—C41—C42—C340.9 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O20.85 (1)1.79 (2)2.628 (4)167 (4)
O1w—H1w2···O3w0.85 (1)1.92 (2)2.748 (4)165 (4)
O2w—H2w1···O60.86 (1)1.78 (1)2.614 (4)163 (3)
O2w—H2w2···O4w0.85 (1)1.85 (1)2.706 (4)177 (4)
O3w—H3w1···O4i0.84 (1)1.90 (1)2.735 (4)171 (4)
O3w—H3w2···O5i0.84 (1)2.05 (1)2.883 (4)171 (4)
O4w—H4w1···O3w0.84 (1)1.97 (2)2.781 (4)163 (4)
O4w—H4w2···O5w0.84 (1)1.93 (1)2.766 (4)171 (4)
O5w—H5w1···N1ii0.85 (1)2.06 (2)2.873 (5)160 (4)
O5w—H5w2···N2iii0.84 (1)2.07 (2)2.890 (5)165 (4)
Symmetry codes: (i) x1, y, z; (ii) x1, y+1, z; (iii) x+1, y+2, z+1.
 

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