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The title compound, [Zn(C13H8NO2)2(C12H8N2)]·0.5C13H9NO2, was prepared by the reaction of zinc acetate dihydrate, 2-(1,3-benzoxazol-2-yl)phenol and phenanthroline. It is a mononuclear mixed-ligand complex with an octa­hedral geometry. The co-crystallized free ligand, 2-(1,3-benzoxazol-2-yl)phenol, is disordered and located about a twofold axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805026243/hg6226sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805026243/hg6226Isup2.hkl
Contains datablock I

CCDC reference: 283929

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in main residue
  • R factor = 0.060
  • wR factor = 0.155
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C50
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C43 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C39 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C44 PLAT301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXL97.

Bis[2-(1,3-benzoxazol-2-yl)phenolato](1,10-phenanthroline)zinc(II)–2-(1,3- benzoxazol-2-yl)phenol (2/1) top
Crystal data top
[Zn(C13H8NO2)2(C12H8N2)]·0.5C13H9NO2Z = 2
Mr = 771.59F(000) = 794
Triclinic, P1Dx = 1.453 Mg m3
Hall symbol: -p 1Mo Kα radiation, λ = 0.71073 Å
a = 9.5062 (6) ÅCell parameters from 4173 reflections
b = 11.4587 (7) Åθ = 2.2–25.3°
c = 16.5322 (11) ŵ = 0.75 mm1
α = 92.931 (1)°T = 293 K
β = 101.219 (1)°Plate, colorless
γ = 90.509 (1)°0.36 × 0.16 × 0.13 mm
V = 1763.78 (19) Å3
Data collection top
Bruker APEX area-detector
diffractometer
7498 independent reflections
Radiation source: fine-focus sealed tube5775 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 27.0°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.773, Tmax = 0.909k = 1414
14563 measured reflectionsl = 2121
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)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.156H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.082P)2 + 0.7982P]
where P = (Fo2 + 2Fc2)/3
7498 reflections(Δ/σ)max = 0.001
465 parametersΔρmax = 0.68 e Å3
10 restraintsΔρmin = 0.43 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*/UeqOcc. (<1)
Zn10.62156 (4)0.42749 (3)0.75451 (2)0.03705 (14)
O10.7257 (3)0.5767 (2)0.80792 (15)0.0516 (6)
O20.5358 (3)0.2807 (2)0.69113 (14)0.0475 (6)
N10.8175 (3)0.4005 (3)0.70540 (17)0.0449 (7)
O41.0013 (3)0.4554 (3)0.64876 (16)0.0621 (7)
N30.4849 (3)0.5205 (2)0.66132 (16)0.0415 (6)
O50.3358 (3)0.5460 (2)0.54126 (14)0.0494 (6)
N50.4466 (3)0.4267 (2)0.82815 (16)0.0402 (6)
N60.7132 (3)0.3437 (3)0.87096 (17)0.0457 (7)
C10.8170 (4)0.6441 (3)0.7818 (2)0.0493 (9)
C20.8352 (5)0.7608 (4)0.8117 (3)0.0655 (11)
H20.78110.78810.84960.079*
C30.9293 (5)0.8363 (4)0.7874 (3)0.0751 (13)
H30.93720.91330.80870.090*
C41.0114 (5)0.8001 (4)0.7325 (3)0.0803 (15)
H41.07490.85190.71610.096*
C50.9996 (4)0.6863 (4)0.7018 (3)0.0665 (11)
H51.05650.66100.66470.080*
C60.9031 (4)0.6073 (3)0.7252 (2)0.0503 (9)
C70.8996 (4)0.4867 (3)0.6941 (2)0.0472 (8)
C80.8678 (4)0.3007 (3)0.6670 (2)0.0479 (8)
C90.8273 (4)0.1842 (4)0.6626 (2)0.0568 (10)
H90.75200.15850.68610.068*
C100.9049 (4)0.1070 (4)0.6211 (3)0.0658 (11)
H100.88130.02760.61660.079*
C111.0150 (5)0.1461 (5)0.5870 (3)0.0748 (13)
H111.06430.09180.55990.090*
C121.0563 (5)0.2609 (5)0.5908 (3)0.0754 (13)
H121.13080.28670.56670.091*
C130.9809 (4)0.3349 (4)0.6322 (2)0.0582 (10)
C140.4699 (3)0.2621 (3)0.6145 (2)0.0425 (8)
C150.4476 (4)0.1462 (3)0.5813 (2)0.0534 (9)
H150.48170.08540.61440.064*
C160.3778 (4)0.1202 (4)0.5022 (3)0.0573 (10)
H160.36480.04240.48290.069*
C170.3262 (4)0.2071 (4)0.4500 (2)0.0573 (10)
H170.28080.18850.39570.069*
C180.3430 (4)0.3203 (3)0.4796 (2)0.0489 (8)
H180.30700.37920.44510.059*
C190.4139 (3)0.3507 (3)0.5617 (2)0.0408 (7)
C200.4175 (3)0.4713 (3)0.59140 (19)0.0397 (7)
C210.4409 (4)0.6371 (3)0.6600 (2)0.0411 (7)
C220.4724 (4)0.7292 (3)0.7190 (2)0.0527 (9)
H220.53200.72050.77000.063*
C230.4094 (5)0.8354 (3)0.6973 (3)0.0622 (11)
H230.42830.89970.73470.075*
C240.3202 (5)0.8476 (4)0.6226 (3)0.0653 (11)
H240.27970.91990.61090.078*
C250.2890 (5)0.7559 (4)0.5643 (3)0.0637 (11)
H250.22950.76400.51320.076*
C260.3510 (4)0.6527 (3)0.5865 (2)0.0462 (8)
C270.4837 (4)0.3816 (3)0.90330 (19)0.0387 (7)
C280.3137 (4)0.4641 (3)0.8057 (2)0.0512 (9)
H280.28640.49310.75360.061*
C290.2129 (4)0.4618 (4)0.8568 (2)0.0566 (10)
H290.12080.48910.83890.068*
C300.2509 (4)0.4192 (3)0.9332 (2)0.0566 (10)
H300.18550.41830.96830.068*
C310.3898 (4)0.3767 (3)0.9586 (2)0.0459 (8)
C320.4397 (5)0.3320 (3)1.0386 (2)0.0577 (10)
H320.37810.32961.07590.069*
C330.5740 (5)0.2939 (3)1.0600 (2)0.0584 (10)
H330.60400.26501.11200.070*
C340.6712 (4)0.2966 (3)1.0053 (2)0.0486 (8)
C350.8135 (5)0.2604 (4)1.0261 (2)0.0654 (11)
H350.84800.23211.07780.078*
C360.9009 (5)0.2669 (4)0.9703 (3)0.0718 (12)
H360.99590.24410.98360.086*
C370.8461 (4)0.3082 (4)0.8929 (2)0.0605 (10)
H370.90620.31090.85480.073*
C380.6268 (4)0.3399 (3)0.92652 (19)0.0403 (7)
O30.8284 (12)0.0278 (10)1.0071 (7)0.143 (3)*0.50
H3A0.76550.01390.96740.215*0.50
N70.5585 (6)0.0307 (6)0.9371 (4)0.071 (2)*0.50
O60.3834 (6)0.0003 (6)1.0087 (3)0.0790 (18)*0.50
C390.7672 (7)0.0594 (6)1.0702 (3)0.072 (2)*0.50
C400.8629 (4)0.1055 (7)1.1347 (5)0.075 (3)*0.50
H400.95950.11071.13220.091*0.50
C410.8142 (7)0.1437 (6)1.2030 (3)0.063 (2)*0.50
H410.87820.17451.24620.076*0.50
C420.6697 (8)0.1359 (6)1.2068 (3)0.071 (2)*0.50
H420.63710.16141.25250.085*0.50
C430.5741 (5)0.0898 (7)1.1423 (5)0.077 (3)*0.50
H430.47740.08451.14480.092*0.50
C440.6228 (6)0.0516 (6)1.0740 (3)0.0482 (17)*0.50
C450.5271 (7)0.0079 (9)1.0088 (5)0.061 (2)*0.50
C460.4321 (5)0.0680 (7)0.8924 (4)0.069 (2)*0.50
C470.4012 (7)0.1180 (7)0.8163 (4)0.079 (3)*0.50
H470.47460.13300.78810.095*0.50
C480.2608 (9)0.1456 (7)0.7823 (3)0.077 (3)*0.50
H480.24020.17910.73130.092*0.50
C490.1512 (5)0.1233 (7)0.8244 (5)0.078 (3)*0.50
H490.05730.14180.80160.094*0.50
C500.1820 (6)0.0733 (8)0.9005 (5)0.106 (4)*0.50
H500.10870.05830.92870.128*0.50
C510.3225 (7)0.0457 (7)0.9346 (3)0.071 (3)*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0373 (2)0.0424 (2)0.0310 (2)0.00467 (15)0.00604 (15)0.00097 (14)
O10.0582 (15)0.0509 (15)0.0453 (14)0.0160 (12)0.0108 (12)0.0029 (11)
O20.0529 (14)0.0443 (13)0.0419 (13)0.0027 (11)0.0017 (11)0.0014 (10)
N10.0391 (15)0.0556 (18)0.0395 (15)0.0021 (13)0.0062 (12)0.0046 (13)
O40.0431 (15)0.091 (2)0.0560 (16)0.0075 (14)0.0177 (12)0.0065 (15)
N30.0471 (16)0.0436 (16)0.0332 (14)0.0049 (12)0.0078 (12)0.0012 (12)
O50.0479 (14)0.0566 (15)0.0402 (13)0.0050 (11)0.0003 (11)0.0043 (11)
N50.0429 (16)0.0442 (16)0.0313 (13)0.0089 (12)0.0030 (11)0.0009 (11)
N60.0429 (16)0.0524 (18)0.0408 (15)0.0039 (13)0.0049 (13)0.0072 (13)
C10.046 (2)0.053 (2)0.0431 (19)0.0107 (16)0.0049 (16)0.0040 (16)
C20.068 (3)0.059 (3)0.065 (3)0.017 (2)0.003 (2)0.000 (2)
C30.074 (3)0.054 (3)0.089 (3)0.025 (2)0.003 (3)0.003 (2)
C40.062 (3)0.075 (3)0.102 (4)0.026 (2)0.006 (3)0.027 (3)
C50.054 (2)0.073 (3)0.074 (3)0.008 (2)0.014 (2)0.017 (2)
C60.0393 (19)0.059 (2)0.049 (2)0.0090 (16)0.0025 (16)0.0139 (17)
C70.0356 (18)0.067 (2)0.0371 (18)0.0041 (16)0.0005 (14)0.0101 (16)
C80.0410 (19)0.063 (2)0.0370 (18)0.0054 (17)0.0008 (15)0.0015 (16)
C90.045 (2)0.072 (3)0.051 (2)0.0051 (19)0.0035 (17)0.0005 (19)
C100.053 (2)0.073 (3)0.064 (3)0.009 (2)0.006 (2)0.010 (2)
C110.052 (3)0.097 (4)0.071 (3)0.021 (2)0.006 (2)0.020 (3)
C120.049 (2)0.109 (4)0.068 (3)0.002 (3)0.019 (2)0.013 (3)
C130.045 (2)0.078 (3)0.050 (2)0.0047 (19)0.0054 (17)0.000 (2)
C140.0323 (16)0.051 (2)0.0435 (19)0.0084 (14)0.0094 (14)0.0060 (15)
C150.050 (2)0.051 (2)0.057 (2)0.0020 (17)0.0082 (18)0.0058 (17)
C160.052 (2)0.055 (2)0.061 (2)0.0060 (18)0.0095 (19)0.0220 (19)
C170.050 (2)0.074 (3)0.043 (2)0.0143 (19)0.0040 (17)0.0180 (19)
C180.046 (2)0.060 (2)0.0419 (19)0.0066 (17)0.0115 (16)0.0003 (16)
C190.0387 (17)0.0450 (19)0.0399 (17)0.0106 (14)0.0130 (14)0.0049 (14)
C200.0364 (17)0.050 (2)0.0336 (16)0.0069 (14)0.0094 (14)0.0057 (14)
C210.0442 (18)0.0407 (18)0.0416 (18)0.0003 (14)0.0154 (15)0.0067 (14)
C220.061 (2)0.058 (2)0.0398 (19)0.0023 (18)0.0112 (17)0.0023 (16)
C230.077 (3)0.047 (2)0.064 (3)0.000 (2)0.021 (2)0.0066 (19)
C240.072 (3)0.045 (2)0.079 (3)0.009 (2)0.013 (2)0.011 (2)
C250.064 (3)0.063 (3)0.061 (3)0.003 (2)0.003 (2)0.016 (2)
C260.0443 (19)0.050 (2)0.0445 (19)0.0039 (16)0.0089 (15)0.0032 (16)
C270.0469 (19)0.0355 (17)0.0338 (16)0.0101 (14)0.0099 (14)0.0049 (13)
C280.046 (2)0.061 (2)0.044 (2)0.0072 (17)0.0046 (16)0.0009 (17)
C290.043 (2)0.067 (3)0.059 (2)0.0057 (18)0.0102 (18)0.0012 (19)
C300.054 (2)0.063 (2)0.058 (2)0.0117 (18)0.0268 (19)0.0078 (19)
C310.055 (2)0.0448 (19)0.0386 (18)0.0126 (16)0.0146 (16)0.0049 (14)
C320.080 (3)0.057 (2)0.041 (2)0.012 (2)0.024 (2)0.0004 (17)
C330.085 (3)0.058 (2)0.0327 (18)0.004 (2)0.0126 (19)0.0059 (16)
C340.059 (2)0.047 (2)0.0377 (18)0.0055 (17)0.0047 (16)0.0021 (15)
C350.077 (3)0.071 (3)0.044 (2)0.003 (2)0.002 (2)0.0147 (19)
C360.054 (2)0.089 (3)0.070 (3)0.015 (2)0.001 (2)0.023 (2)
C370.051 (2)0.080 (3)0.052 (2)0.005 (2)0.0113 (18)0.014 (2)
C380.051 (2)0.0365 (17)0.0322 (16)0.0085 (14)0.0071 (14)0.0023 (13)
Geometric parameters (Å, º) top
Zn1—O22.013 (2)C22—H220.9300
Zn1—O12.039 (2)C23—C241.370 (6)
Zn1—N32.147 (3)C23—H230.9300
Zn1—N12.190 (3)C24—C251.379 (6)
Zn1—N62.222 (3)C24—H240.9300
Zn1—N52.245 (3)C25—C261.361 (5)
O1—C11.306 (4)C25—H250.9300
O2—C141.306 (4)C27—C311.400 (5)
N1—C71.297 (4)C27—C381.433 (5)
N1—C81.412 (5)C28—C291.396 (5)
O4—C71.373 (4)C28—H280.9300
O4—C131.398 (5)C29—C301.361 (6)
N3—C201.305 (4)C29—H290.9300
N3—C211.404 (4)C30—C311.404 (5)
O5—C201.363 (4)C30—H300.9300
O5—C261.391 (4)C31—C321.438 (5)
N5—C281.327 (4)C32—C331.340 (6)
N5—C271.354 (4)C32—H320.9300
N6—C371.319 (5)C33—C341.414 (5)
N6—C381.347 (4)C33—H330.9300
C1—C21.399 (5)C34—C351.401 (6)
C1—C61.410 (5)C34—C381.405 (5)
C2—C31.368 (6)C35—C361.361 (6)
C2—H20.9300C35—H350.9300
C3—C41.359 (7)C36—C371.392 (6)
C3—H30.9300C36—H360.9300
C4—C51.370 (7)C37—H370.9300
C4—H40.9300O3—C391.353 (11)
C5—C61.404 (5)O3—H3A0.8200
C5—H50.9300N7—C461.367 (6)
C6—C71.447 (5)N7—C451.370 (7)
C8—C131.376 (5)O6—C451.370 (7)
C8—C91.381 (5)O6—C511.382 (6)
C9—C101.395 (6)C39—C401.3900
C9—H90.9300C39—C441.3900
C10—C111.364 (7)C40—C411.3900
C10—H100.9300C40—H400.9300
C11—C121.365 (7)C41—C421.3900
C11—H110.9300C41—H410.9300
C12—C131.358 (6)C42—C431.3900
C12—H120.9300C42—H420.9300
C14—C151.409 (5)C43—C441.3900
C14—C191.412 (5)C43—H430.9300
C15—C161.363 (5)C44—C451.387 (6)
C15—H150.9300C46—C471.3900
C16—C171.381 (6)C46—C511.3900
C16—H160.9300C47—C481.3900
C17—C181.359 (5)C47—H470.9300
C17—H170.9300C48—C491.3900
C18—C191.418 (5)C48—H480.9300
C18—H180.9300C49—C501.3900
C19—C201.441 (5)C49—H490.9300
C21—C261.364 (5)C50—C511.3900
C21—C221.390 (5)C50—H500.9300
C22—C231.393 (5)
O2—Zn1—O1172.54 (10)C22—C21—N3131.0 (3)
O2—Zn1—N386.21 (10)C21—C22—C23116.0 (4)
O1—Zn1—N392.73 (10)C21—C22—H22122.0
O2—Zn1—N189.45 (10)C23—C22—H22122.0
O1—Zn1—N183.64 (11)C24—C23—C22121.9 (4)
N3—Zn1—N1104.11 (10)C24—C23—H23119.1
O2—Zn1—N696.53 (10)C22—C23—H23119.1
O1—Zn1—N686.58 (10)C23—C24—C25121.9 (4)
N3—Zn1—N6163.40 (11)C23—C24—H24119.1
N1—Zn1—N692.31 (10)C25—C24—H24119.1
O2—Zn1—N589.64 (10)C26—C25—C24115.6 (4)
O1—Zn1—N597.74 (10)C26—C25—H25122.2
N3—Zn1—N589.60 (10)C24—C25—H25122.2
N1—Zn1—N5166.17 (10)C25—C26—C21124.3 (4)
N6—Zn1—N574.09 (10)C25—C26—O5128.0 (3)
C1—O1—Zn1130.1 (2)C21—C26—O5107.7 (3)
C14—O2—Zn1131.4 (2)N5—C27—C31122.8 (3)
C7—N1—C8105.8 (3)N5—C27—C38117.6 (3)
C7—N1—Zn1122.3 (3)C31—C27—C38119.7 (3)
C8—N1—Zn1131.0 (2)N5—C28—C29123.0 (3)
C7—O4—C13104.8 (3)N5—C28—H28118.5
C20—N3—C21105.0 (3)C29—C28—H28118.5
C20—N3—Zn1123.5 (2)C30—C29—C28119.2 (4)
C21—N3—Zn1131.5 (2)C30—C29—H29120.4
C20—O5—C26104.6 (3)C28—C29—H29120.4
C28—N5—C27117.9 (3)C29—C30—C31119.5 (3)
C28—N5—Zn1127.3 (2)C29—C30—H30120.3
C27—N5—Zn1114.8 (2)C31—C30—H30120.3
C37—N6—C38118.1 (3)C27—C31—C30117.6 (3)
C37—N6—Zn1126.1 (2)C27—C31—C32119.3 (4)
C38—N6—Zn1115.5 (2)C30—C31—C32123.2 (3)
O1—C1—C2119.5 (4)C33—C32—C31120.6 (4)
O1—C1—C6124.5 (3)C33—C32—H32119.7
C2—C1—C6116.1 (4)C31—C32—H32119.7
C3—C2—C1122.7 (5)C32—C33—C34121.5 (3)
C3—C2—H2118.7C32—C33—H33119.3
C1—C2—H2118.7C34—C33—H33119.3
C4—C3—C2120.8 (5)C35—C34—C38117.1 (3)
C4—C3—H3119.6C35—C34—C33123.2 (3)
C2—C3—H3119.6C38—C34—C33119.7 (4)
C3—C4—C5119.2 (4)C36—C35—C34119.7 (4)
C3—C4—H4120.4C36—C35—H35120.2
C5—C4—H4120.4C34—C35—H35120.2
C4—C5—C6121.2 (4)C35—C36—C37119.1 (4)
C4—C5—H5119.4C35—C36—H36120.5
C6—C5—H5119.4C37—C36—H36120.5
C5—C6—C1120.1 (4)N6—C37—C36123.2 (4)
C5—C6—C7119.0 (4)N6—C37—H37118.4
C1—C6—C7120.8 (3)C36—C37—H37118.4
N1—C7—O4113.8 (3)N6—C38—C34122.8 (3)
N1—C7—C6129.5 (3)N6—C38—C27117.9 (3)
O4—C7—C6116.6 (3)C34—C38—C27119.2 (3)
C13—C8—C9119.9 (4)C46—N7—C45106.0 (4)
C13—C8—N1108.2 (3)C45—O6—C51106.1 (4)
C9—C8—N1131.9 (3)O3—C39—C40113.8 (7)
C8—C9—C10116.6 (4)O3—C39—C44126.2 (7)
C8—C9—H9121.7C40—C39—C44120.0
C10—C9—H9121.7C41—C40—C39120.0
C11—C10—C9121.0 (5)C41—C40—H40120.0
C11—C10—H10119.5C39—C40—H40120.0
C9—C10—H10119.5C40—C41—C42120.0
C10—C11—C12123.2 (4)C40—C41—H41120.0
C10—C11—H11118.4C42—C41—H41120.0
C12—C11—H11118.4C43—C42—C41120.0
C13—C12—C11115.2 (4)C43—C42—H42120.0
C13—C12—H12122.4C41—C42—H42120.0
C11—C12—H12122.4C42—C43—C44120.0
C12—C13—C8124.2 (4)C42—C43—H43120.0
C12—C13—O4128.3 (4)C44—C43—H43120.0
C8—C13—O4107.5 (3)C45—C44—C43120.1 (7)
O2—C14—C15119.0 (3)C45—C44—C39119.9 (7)
O2—C14—C19124.6 (3)C43—C44—C39120.0
C15—C14—C19116.4 (3)O6—C45—N7111.1 (4)
C16—C15—C14122.3 (4)O6—C45—C44122.2 (7)
C16—C15—H15118.9N7—C45—C44126.7 (6)
C14—C15—H15118.9N7—C46—C47131.0 (5)
C15—C16—C17121.3 (4)N7—C46—C51109.0 (5)
C15—C16—H16119.3C47—C46—C51120.0
C17—C16—H16119.3C46—C47—C48120.0
C18—C17—C16118.7 (3)C46—C47—H47120.0
C18—C17—H17120.7C48—C47—H47120.0
C16—C17—H17120.7C49—C48—C47120.0
C17—C18—C19121.6 (4)C49—C48—H48120.0
C17—C18—H18119.2C47—C48—H48120.0
C19—C18—H18119.2C50—C49—C48120.0
C14—C19—C18119.8 (3)C50—C49—H49120.0
C14—C19—C20121.2 (3)C48—C49—H49120.0
C18—C19—C20118.8 (3)C49—C50—C51120.0
N3—C20—O5114.0 (3)C49—C50—H50120.0
N3—C20—C19129.5 (3)C51—C50—H50120.0
O5—C20—C19116.5 (3)O6—C51—C50132.2 (5)
C26—C21—C22120.3 (3)O6—C51—C46107.8 (5)
C26—C21—N3108.7 (3)C50—C51—C46120.0
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···N70.822.012.706 (13)142
 

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