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The title compound, [Zn(C12H8N2)3](ClO4)2·C2H6O·H2O, was crystallized from an aqueous ethanol (1:1) solution of Zn(ClO4)2·6H2O and 1,10-phenanthroline. The Zn atom is six-coordinated by six N atoms from three 1,10-phenanthroline ligands, with a slightly distorted octahedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804026212/hb6094sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804026212/hb6094Isup2.hkl
Contains datablock I

CCDC reference: 255449

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.085
  • wR factor = 0.168
  • Data-to-parameter ratio = 12.8

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C31 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C34 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors for C38 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for Cl1 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for Cl2 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1999); software used to prepare material for publication: SHELXTL/PC.

Tris(1,10-phenanthroline-κ2N,N')zinc(II) bis(perchlorate) ethanol solvate monohydrate top
Crystal data top
[Zn(C12H8N2)3](ClO4)2·C2H6O·H2OZ = 2
Mr = 868.97F(000) = 892
Triclinic, P1Dx = 1.515 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.313 (2) ÅCell parameters from 1357 reflections
b = 12.907 (3) Åθ = 2.8–18.8°
c = 14.483 (3) ŵ = 0.85 mm1
α = 83.049 (3)°T = 293 K
β = 76.301 (3)°Block, colorless
γ = 68.085 (3)°0.30 × 0.20 × 0.10 mm
V = 1905.0 (7) Å3
Data collection top
Bruker SMART APEX CCD
diffractometer
6568 independent reflections
Radiation source: fine-focus sealed tube3678 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
φ and ω scansθmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1313
Tmin = 0.784, Tmax = 0.920k = 1512
9332 measured reflectionsl = 1717
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)] = 0.085Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.168H atoms treated by a mixture of independent and constrained refinement
S = 1.00 w = 1/[σ2(Fo2) + (0.0546P)2]
where P = (Fo2 + 2Fc2)/3
6568 reflections(Δ/σ)max = 0.001
515 parametersΔρmax = 0.49 e Å3
0 restraintsΔρmin = 0.34 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
Zn10.77928 (7)0.80788 (6)0.73000 (5)0.0478 (3)
Cl10.2690 (2)0.72269 (19)0.83715 (15)0.0798 (6)
Cl20.4411 (2)0.28407 (19)0.67366 (16)0.0830 (6)
O10.3753 (7)0.7145 (5)0.8750 (4)0.130 (2)
O20.1589 (7)0.7519 (7)0.9074 (5)0.178 (3)
O30.2880 (8)0.6168 (6)0.8100 (4)0.159 (3)
O40.2581 (6)0.7966 (5)0.7583 (4)0.108 (2)
O50.3433 (6)0.3354 (5)0.7505 (4)0.133 (2)
O60.4022 (7)0.2165 (5)0.6286 (6)0.150 (3)
O70.4679 (5)0.3663 (5)0.6082 (4)0.1018 (18)
O80.5558 (6)0.2177 (6)0.7056 (4)0.140 (3)
O90.0326 (14)0.2200 (13)0.9264 (11)0.370 (8)
H9B0.02950.23030.97790.554*
H9A0.04120.26790.87800.554*
O100.9351 (11)0.6300 (12)0.2234 (9)0.270 (6)
H10A0.85690.64730.23330.406*
N10.8154 (5)0.9227 (4)0.8070 (3)0.0491 (13)
N20.5848 (5)0.9164 (4)0.7929 (3)0.0524 (14)
N30.8021 (5)0.6842 (4)0.8473 (4)0.0536 (14)
N40.7095 (5)0.6890 (4)0.6922 (4)0.0524 (14)
N50.9770 (5)0.7369 (5)0.6522 (4)0.0546 (14)
N60.7787 (6)0.9050 (4)0.5961 (3)0.0562 (15)
C10.9265 (7)0.9231 (6)0.8179 (5)0.067 (2)
H11.00240.86780.78920.081*
C20.9381 (9)1.0019 (7)0.8703 (5)0.080 (2)
H21.01970.99970.87450.096*
C30.8292 (10)1.0811 (7)0.9144 (5)0.082 (2)
H30.83481.13350.95040.098*
C40.7085 (8)1.0836 (6)0.9058 (4)0.0618 (19)
C50.7034 (7)1.0029 (5)0.8537 (4)0.0515 (17)
C60.5828 (7)0.9989 (5)0.8437 (4)0.0507 (17)
C70.5886 (10)1.1650 (7)0.9513 (5)0.083 (3)
H70.58981.21960.98720.100*
C80.4766 (9)1.1621 (6)0.9422 (5)0.081 (2)
H80.40031.21610.97200.097*
C90.4660 (8)1.0806 (6)0.8891 (5)0.0623 (19)
C100.3506 (8)1.0754 (7)0.8772 (5)0.079 (2)
H100.27141.12790.90490.095*
C110.3525 (8)0.9946 (7)0.8258 (6)0.080 (2)
H110.27500.99130.81730.096*
C120.4709 (8)0.9164 (6)0.7855 (5)0.068 (2)
H120.47000.86050.75120.082*
C130.8538 (7)0.6804 (6)0.9220 (5)0.0633 (19)
H130.89700.72920.92190.076*
C140.8462 (8)0.6074 (7)0.9997 (5)0.079 (2)
H140.88200.60761.05120.095*
C150.7852 (8)0.5362 (7)0.9978 (5)0.083 (2)
H150.77780.48701.04950.100*
C160.7321 (7)0.5344 (6)0.9190 (5)0.068 (2)
C170.7455 (6)0.6125 (5)0.8435 (4)0.0513 (17)
C180.6958 (6)0.6122 (5)0.7617 (5)0.0512 (17)
C190.6712 (9)0.4587 (7)0.9110 (7)0.094 (3)
H190.66190.40840.96140.113*
C200.6263 (8)0.4571 (7)0.8334 (7)0.094 (3)
H200.58630.40680.83020.113*
C210.6410 (7)0.5343 (6)0.7554 (6)0.070 (2)
C220.5976 (8)0.5386 (7)0.6725 (7)0.092 (3)
H220.55910.48850.66560.110*
C230.6104 (8)0.6150 (8)0.6015 (6)0.089 (3)
H230.58120.61780.54600.107*
C240.6680 (7)0.6886 (6)0.6136 (5)0.070 (2)
H240.67820.74020.56460.084*
C251.0747 (8)0.6533 (6)0.6791 (5)0.068 (2)
H251.05940.61880.73860.082*
C261.1986 (8)0.6147 (7)0.6228 (7)0.086 (2)
H261.26390.55440.64390.103*
C271.2236 (8)0.6643 (8)0.5387 (7)0.086 (3)
H271.30710.63910.50100.103*
C281.1260 (9)0.7536 (7)0.5062 (5)0.071 (2)
C291.0013 (7)0.7872 (6)0.5651 (5)0.0547 (18)
C300.8949 (8)0.8759 (6)0.5369 (4)0.0588 (19)
C311.1431 (11)0.8086 (11)0.4173 (7)0.111 (4)
H311.22430.78560.37640.133*
C321.0458 (12)0.8925 (10)0.3906 (6)0.105 (4)
H321.06210.92840.33190.126*
C330.9171 (10)0.9310 (8)0.4472 (5)0.080 (2)
C340.8102 (12)1.0152 (8)0.4217 (6)0.102 (3)
H340.81921.05060.36200.122*
C350.6942 (10)1.0466 (7)0.4814 (6)0.092 (3)
H350.62391.10530.46440.111*
C360.6793 (8)0.9892 (6)0.5709 (5)0.077 (2)
H360.59861.01100.61260.092*
C370.9581 (17)0.6197 (16)0.3679 (14)0.235 (9)
H37A0.87290.64520.40820.352*
H37B1.02050.62420.40060.352*
H37C0.98050.54360.35210.352*
C380.959 (3)0.689 (3)0.2820 (19)0.40 (3)
H38A0.89110.76210.29170.485*
H38B1.04250.69730.25850.485*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0526 (5)0.0480 (5)0.0408 (4)0.0196 (4)0.0045 (3)0.0012 (3)
Cl10.1003 (18)0.0809 (16)0.0645 (13)0.0394 (14)0.0224 (13)0.0076 (12)
Cl20.0765 (16)0.0765 (16)0.0857 (15)0.0264 (13)0.0063 (13)0.0110 (13)
O10.153 (7)0.143 (6)0.126 (5)0.069 (5)0.076 (5)0.025 (4)
O20.123 (6)0.198 (8)0.120 (5)0.008 (5)0.016 (5)0.039 (5)
O30.308 (10)0.118 (6)0.103 (5)0.127 (6)0.063 (6)0.009 (4)
O40.142 (5)0.114 (5)0.090 (4)0.070 (4)0.051 (4)0.051 (4)
O50.102 (5)0.147 (6)0.105 (5)0.015 (4)0.018 (4)0.007 (4)
O60.142 (6)0.110 (5)0.216 (7)0.072 (5)0.015 (5)0.034 (5)
O70.122 (5)0.104 (4)0.091 (4)0.057 (4)0.028 (3)0.022 (3)
O80.097 (5)0.165 (6)0.117 (5)0.023 (4)0.016 (4)0.059 (5)
O90.310 (18)0.385 (18)0.40 (2)0.100 (14)0.070 (15)0.054 (16)
O100.186 (11)0.349 (16)0.226 (12)0.086 (10)0.055 (9)0.052 (11)
N10.049 (4)0.051 (4)0.048 (3)0.020 (3)0.010 (3)0.003 (3)
N20.054 (4)0.054 (4)0.053 (3)0.025 (3)0.010 (3)0.000 (3)
N30.055 (4)0.049 (4)0.054 (3)0.017 (3)0.010 (3)0.004 (3)
N40.059 (4)0.056 (4)0.044 (3)0.026 (3)0.005 (3)0.002 (3)
N50.060 (4)0.046 (4)0.056 (4)0.019 (3)0.007 (3)0.007 (3)
N60.067 (4)0.043 (4)0.051 (3)0.016 (3)0.009 (3)0.010 (3)
C10.062 (5)0.072 (5)0.066 (5)0.027 (4)0.009 (4)0.007 (4)
C20.081 (7)0.090 (6)0.081 (6)0.042 (5)0.021 (5)0.003 (5)
C30.119 (8)0.082 (6)0.065 (5)0.055 (6)0.019 (5)0.013 (5)
C40.082 (6)0.061 (5)0.046 (4)0.033 (5)0.004 (4)0.007 (4)
C50.066 (5)0.048 (4)0.039 (4)0.021 (4)0.008 (3)0.005 (3)
C60.063 (5)0.044 (4)0.042 (4)0.022 (4)0.005 (3)0.009 (3)
C70.118 (8)0.070 (6)0.071 (5)0.035 (6)0.027 (6)0.013 (4)
C80.087 (7)0.055 (5)0.070 (5)0.002 (5)0.002 (5)0.011 (4)
C90.069 (6)0.052 (5)0.054 (4)0.017 (4)0.001 (4)0.001 (4)
C100.061 (6)0.075 (6)0.086 (6)0.017 (5)0.003 (5)0.001 (5)
C110.054 (6)0.083 (6)0.100 (6)0.027 (5)0.012 (5)0.008 (5)
C120.069 (6)0.064 (5)0.071 (5)0.029 (5)0.003 (4)0.010 (4)
C130.064 (5)0.066 (5)0.058 (4)0.018 (4)0.017 (4)0.001 (4)
C140.093 (7)0.075 (6)0.055 (5)0.014 (5)0.023 (4)0.010 (4)
C150.097 (7)0.065 (6)0.069 (6)0.018 (5)0.012 (5)0.018 (4)
C160.076 (6)0.054 (5)0.075 (5)0.025 (4)0.017 (4)0.008 (4)
C170.045 (4)0.051 (4)0.046 (4)0.011 (3)0.001 (3)0.006 (3)
C180.053 (4)0.043 (4)0.059 (4)0.025 (3)0.001 (4)0.005 (3)
C190.109 (8)0.075 (6)0.096 (7)0.038 (6)0.018 (6)0.020 (5)
C200.116 (8)0.066 (6)0.121 (8)0.059 (6)0.026 (6)0.012 (6)
C210.073 (6)0.065 (5)0.077 (5)0.026 (4)0.021 (4)0.004 (4)
C220.104 (7)0.084 (7)0.106 (7)0.048 (6)0.028 (6)0.016 (6)
C230.106 (7)0.098 (7)0.079 (6)0.040 (6)0.038 (5)0.011 (5)
C240.080 (6)0.075 (6)0.064 (5)0.033 (5)0.017 (4)0.010 (4)
C250.074 (6)0.056 (5)0.066 (5)0.016 (4)0.001 (4)0.019 (4)
C260.059 (6)0.087 (7)0.097 (7)0.004 (5)0.010 (5)0.036 (6)
C270.054 (6)0.108 (8)0.091 (7)0.027 (6)0.012 (5)0.047 (6)
C280.074 (6)0.083 (6)0.060 (5)0.042 (5)0.015 (5)0.031 (5)
C290.061 (5)0.056 (5)0.050 (4)0.029 (4)0.003 (4)0.013 (4)
C300.075 (6)0.069 (5)0.036 (4)0.036 (5)0.001 (4)0.005 (4)
C310.109 (9)0.154 (11)0.079 (7)0.080 (8)0.031 (6)0.033 (7)
C320.146 (11)0.133 (10)0.052 (5)0.092 (8)0.025 (7)0.008 (6)
C330.108 (8)0.083 (7)0.057 (5)0.053 (6)0.005 (5)0.001 (5)
C340.149 (10)0.094 (8)0.060 (6)0.054 (8)0.011 (6)0.017 (5)
C350.147 (9)0.063 (6)0.070 (6)0.031 (6)0.053 (6)0.021 (5)
C360.090 (6)0.066 (6)0.067 (5)0.021 (5)0.016 (5)0.003 (4)
C370.170 (16)0.27 (2)0.30 (2)0.083 (14)0.040 (17)0.13 (2)
C380.43 (4)0.69 (7)0.29 (3)0.46 (5)0.11 (3)0.25 (4)
Geometric parameters (Å, º) top
Zn1—N42.142 (5)C11—H110.9300
Zn1—N52.154 (5)C12—H120.9300
Zn1—N12.162 (5)C13—C141.386 (8)
Zn1—N22.166 (5)C13—H130.9300
Zn1—N62.178 (5)C14—C151.346 (9)
Zn1—N32.179 (5)C14—H140.9300
Cl1—O21.368 (7)C15—C161.417 (10)
Cl1—O31.393 (6)C15—H150.9300
Cl1—O41.395 (5)C16—C171.415 (8)
Cl1—O11.401 (6)C16—C191.418 (10)
Cl2—O61.394 (6)C17—C181.427 (8)
Cl2—O51.396 (6)C18—C211.385 (8)
Cl2—O71.406 (5)C19—C201.344 (10)
Cl2—O81.411 (6)C19—H190.9300
O9—H9B0.8790C20—C211.434 (10)
O9—H9A0.8893C20—H200.9300
O10—C381.34 (2)C21—C221.388 (9)
O10—H10A0.8079C22—C231.358 (9)
N1—C11.305 (7)C22—H220.9300
N1—C51.386 (7)C23—C241.384 (9)
N2—C121.317 (8)C23—H230.9300
N2—C61.357 (7)C24—H240.9300
N3—C171.320 (7)C25—C261.383 (9)
N3—C131.333 (7)C25—H250.9300
N4—C241.331 (7)C26—C271.326 (10)
N4—C181.349 (7)C26—H260.9300
N5—C251.323 (8)C27—C281.390 (10)
N5—C291.364 (7)C27—H270.9300
N6—C361.329 (8)C28—C311.401 (11)
N6—C301.335 (8)C28—C291.403 (9)
C1—C21.400 (9)C29—C301.421 (9)
C1—H10.9300C30—C331.418 (9)
C2—C31.348 (10)C31—C321.321 (12)
C2—H20.9300C31—H310.9300
C3—C41.388 (10)C32—C331.425 (12)
C3—H30.9300C32—H320.9300
C4—C51.383 (8)C33—C341.384 (11)
C4—C71.435 (10)C34—C351.335 (11)
C5—C61.426 (8)C34—H340.9300
C6—C91.417 (9)C35—C361.420 (9)
C7—C81.318 (10)C35—H350.9300
C7—H70.9300C36—H360.9300
C8—C91.430 (9)C37—C381.44 (3)
C8—H80.9300C37—H37A0.9600
C9—C101.384 (9)C37—H37B0.9600
C10—C111.343 (9)C37—H37C0.9600
C10—H100.9300C38—H38A0.9700
C11—C121.384 (9)C38—H38B0.9700
N4—Zn1—N597.02 (18)N3—C13—H13118.4
N4—Zn1—N1163.66 (18)C14—C13—H13118.4
N5—Zn1—N195.5 (2)C15—C14—C13117.5 (7)
N4—Zn1—N292.6 (2)C15—C14—H14121.2
N5—Zn1—N2166.28 (19)C13—C14—H14121.2
N1—Zn1—N277.1 (2)C14—C15—C16121.5 (7)
N4—Zn1—N697.15 (19)C14—C15—H15119.3
N5—Zn1—N676.6 (2)C16—C15—H15119.3
N1—Zn1—N695.95 (17)C17—C16—C15116.2 (7)
N2—Zn1—N692.5 (2)C17—C16—C19119.5 (7)
N4—Zn1—N376.7 (2)C15—C16—C19124.3 (8)
N5—Zn1—N395.3 (2)N3—C17—C16121.7 (6)
N1—Zn1—N391.74 (19)N3—C17—C18120.1 (6)
N2—Zn1—N396.43 (18)C16—C17—C18118.2 (6)
N6—Zn1—N3169.3 (2)N4—C18—C21123.5 (6)
O2—Cl1—O3106.4 (5)N4—C18—C17116.0 (5)
O2—Cl1—O4112.7 (4)C21—C18—C17120.5 (6)
O3—Cl1—O4109.4 (4)C20—C19—C16122.4 (8)
O2—Cl1—O1108.9 (5)C20—C19—H19118.8
O3—Cl1—O1108.0 (5)C16—C19—H19118.8
O4—Cl1—O1111.2 (3)C19—C20—C21118.9 (7)
O6—Cl2—O5110.5 (4)C19—C20—H20120.5
O6—Cl2—O7109.2 (4)C21—C20—H20120.5
O5—Cl2—O7109.5 (4)C18—C21—C22116.6 (7)
O6—Cl2—O8109.0 (5)C18—C21—C20120.4 (7)
O5—Cl2—O8110.0 (4)C22—C21—C20122.9 (8)
O7—Cl2—O8108.7 (4)C23—C22—C21121.0 (7)
H9B—O9—H9A128.7C23—C22—H22119.5
C38—O10—H10A106.5C21—C22—H22119.5
C1—N1—C5117.0 (6)C22—C23—C24118.3 (7)
C1—N1—Zn1128.9 (5)C22—C23—H23120.8
C5—N1—Zn1114.1 (4)C24—C23—H23120.8
C12—N2—C6116.5 (6)N4—C24—C23123.1 (7)
C12—N2—Zn1129.8 (5)N4—C24—H24118.5
C6—N2—Zn1113.6 (4)C23—C24—H24118.5
C17—N3—C13119.7 (6)N5—C25—C26123.1 (7)
C17—N3—Zn1111.8 (4)N5—C25—H25118.5
C13—N3—Zn1128.2 (5)C26—C25—H25118.5
C24—N4—C18117.5 (6)C27—C26—C25119.6 (8)
C24—N4—Zn1128.1 (5)C27—C26—H26120.2
C18—N4—Zn1114.1 (4)C25—C26—H26120.2
C25—N5—C29117.8 (6)C26—C27—C28120.5 (8)
C25—N5—Zn1128.1 (5)C26—C27—H27119.7
C29—N5—Zn1114.1 (5)C28—C27—H27119.7
C36—N6—C30119.2 (6)C27—C28—C31124.2 (9)
C36—N6—Zn1127.4 (5)C27—C28—C29117.4 (8)
C30—N6—Zn1113.4 (4)C31—C28—C29118.3 (9)
N1—C1—C2123.9 (7)N5—C29—C28121.6 (7)
N1—C1—H1118.1N5—C29—C30117.0 (6)
C2—C1—H1118.1C28—C29—C30121.4 (7)
C3—C2—C1119.1 (8)N6—C30—C33122.6 (8)
C3—C2—H2120.5N6—C30—C29118.8 (6)
C1—C2—H2120.5C33—C30—C29118.5 (8)
C2—C3—C4119.3 (8)C32—C31—C28121.1 (10)
C2—C3—H3120.4C32—C31—H31119.4
C4—C3—H3120.4C28—C31—H31119.4
C5—C4—C3118.9 (8)C31—C32—C33123.3 (10)
C5—C4—C7118.7 (7)C31—C32—H32118.3
C3—C4—C7122.3 (8)C33—C32—H32118.3
C4—C5—N1121.8 (7)C34—C33—C30116.5 (8)
C4—C5—C6121.9 (7)C34—C33—C32126.1 (9)
N1—C5—C6116.4 (6)C30—C33—C32117.3 (9)
N2—C6—C9123.1 (7)C35—C34—C33121.2 (8)
N2—C6—C5118.8 (6)C35—C34—H34119.4
C9—C6—C5118.1 (7)C33—C34—H34119.4
C8—C7—C4119.8 (8)C34—C35—C36119.3 (8)
C8—C7—H7120.1C34—C35—H35120.4
C4—C7—H7120.1C36—C35—H35120.4
C7—C8—C9123.7 (8)N6—C36—C35121.1 (8)
C7—C8—H8118.1N6—C36—H36119.5
C9—C8—H8118.1C35—C36—H36119.5
C10—C9—C6116.7 (7)C38—C37—H37A109.5
C10—C9—C8125.5 (8)C38—C37—H37B109.5
C6—C9—C8117.8 (7)H37A—C37—H37B109.5
C11—C10—C9120.2 (8)C38—C37—H37C109.5
C11—C10—H10119.9H37A—C37—H37C109.5
C9—C10—H10119.9H37B—C37—H37C109.5
C10—C11—C12119.3 (8)O10—C38—C37101 (3)
C10—C11—H11120.3O10—C38—H38A111.5
C12—C11—H11120.3C37—C38—H38A111.5
N2—C12—C11124.1 (7)O10—C38—H38B111.5
N2—C12—H12118.0C37—C38—H38B111.5
C11—C12—H12118.0H38A—C38—H38B109.3
N3—C13—C14123.2 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O10—H10A···O5i0.812.152.947 (14)170
O9—H9A···O10i0.891.892.78 (2)178
O9—H9B···O2ii0.881.912.788 (17)178
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y+1, z+2.
 

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